FMO DATABASE

FMODB ID: 596VZ

Calculation Name: 2AJF-AE-Xray180

Preferred Name: Angiotensin-converting enzyme 2

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 2AJF

Chain ID: AE

ChEMBL ID: CHEMBL3736

UniProt ID: Q9BYF1

Base Structure: X-ray

Registration Date: 2020-11-12

Reference: C. Watanabe, Y. Okiyama, S. Tanaka, K. Fukuzawa, T. Honma, Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses, To be published (doi:10.26434/chemrxiv.13200176).

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	818
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-21508912.028874
FMO2-HF: Nuclear repulsion	21183361.59653
FMO2-HF: Total energy	-325550.432344
FMO2-MP2: Total energy	-326490.254548

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV S-protein and ACE2 binding energy (frag 601-778 : frag 1-600)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-870.1851	-818.5048	110.6231	-56.8836	-105.4198	0.3798

Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER )

Summations of interaction energy for fragment #1(A:19:SER )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.414	-2.503	2.738	-2.225	-3.424	-0.005

Interaction energy analysis for fragmet #1(A:19:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	21	ILE	0	0.052	0.004	3.481	-2.927	-1.621	0.021	-0.600	-0.727	0.000
4	A	22	GLU	-1	-0.861	-0.931	6.049	-0.830	-0.830	0.000	0.000	0.000	0.000
5	A	23	GLU	-1	-0.936	-0.979	2.099	-1.697	-1.735	2.697	-1.085	-1.574	-0.003
6	A	24	GLN	0	-0.069	-0.011	3.478	0.841	1.351	0.007	-0.110	-0.407	0.000
7	A	25	ALA	0	0.067	0.024	5.092	0.816	0.868	-0.001	-0.002	-0.048	0.000
8	A	26	LYS	1	0.926	0.966	7.001	1.538	1.538	0.000	0.000	0.000	0.000
9	A	27	THR	0	0.000	0.011	6.347	0.440	0.440	0.000	0.000	0.000	0.000
10	A	28	PHE	0	-0.037	-0.009	8.797	0.334	0.334	0.000	0.000	0.000	0.000
11	A	29	LEU	0	0.012	-0.010	11.136	0.233	0.233	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.850	-0.922	11.499	-0.738	-0.738	0.000	0.000	0.000	0.000
13	A	31	LYS	1	0.799	0.928	13.141	0.919	0.919	0.000	0.000	0.000	0.000
14	A	32	PHE	0	-0.005	-0.011	14.946	0.117	0.117	0.000	0.000	0.000	0.000
15	A	33	ASN	0	0.024	0.002	16.636	0.056	0.056	0.000	0.000	0.000	0.000
16	A	34	HIS	0	-0.010	-0.011	16.658	0.109	0.109	0.000	0.000	0.000	0.000
17	A	35	GLU	-1	-0.898	-0.942	19.230	-0.502	-0.502	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.001	0.006	20.922	0.043	0.043	0.000	0.000	0.000	0.000
19	A	37	GLU	-1	-0.846	-0.931	22.288	-0.271	-0.271	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.880	-0.942	24.040	-0.232	-0.232	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.046	0.016	25.083	0.029	0.029	0.000	0.000	0.000	0.000
22	A	40	PHE	0	-0.011	-0.004	26.603	0.017	0.017	0.000	0.000	0.000	0.000
23	A	41	TYR	0	-0.026	-0.016	28.206	0.024	0.024	0.000	0.000	0.000	0.000
24	A	42	GLN	0	0.004	0.003	29.343	0.011	0.011	0.000	0.000	0.000	0.000
25	A	43	SER	0	-0.023	-0.010	31.138	0.020	0.020	0.000	0.000	0.000	0.000
26	A	44	SER	0	0.012	0.004	31.964	0.019	0.019	0.000	0.000	0.000	0.000
27	A	45	LEU	0	0.014	0.015	33.933	0.014	0.014	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.008	0.018	35.967	0.012	0.012	0.000	0.000	0.000	0.000
29	A	47	SER	0	-0.004	-0.016	36.562	0.009	0.009	0.000	0.000	0.000	0.000
30	A	48	TRP	0	-0.002	-0.005	38.034	0.007	0.007	0.000	0.000	0.000	0.000
31	A	49	ASN	0	-0.070	-0.056	39.876	0.004	0.004	0.000	0.000	0.000	0.000
32	A	50	TYR	0	-0.016	-0.003	41.717	0.010	0.010	0.000	0.000	0.000	0.000
33	A	51	ASN	0	-0.003	-0.011	41.954	0.002	0.002	0.000	0.000	0.000	0.000
34	A	52	THR	0	-0.001	0.002	43.701	0.007	0.007	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.210	-0.213	46.108	0.009	0.009	0.000	0.000	0.000	0.000
36	A	54	ILE	0	0.035	0.038	46.959	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	55	THR	0	-0.070	-0.038	47.621	0.005	0.005	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.880	-0.943	47.149	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	57	GLU	-1	-0.926	-0.975	45.231	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	58	ASN	0	0.032	-0.010	43.428	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	59	VAL	0	-0.012	0.007	42.680	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	60	GLN	0	-0.012	-0.008	42.077	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	61	ASN	0	-0.079	-0.044	39.082	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	62	MET	0	0.024	0.016	38.083	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.008	0.005	37.023	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	64	ASN	0	0.027	0.016	36.070	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.036	-0.016	33.213	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	66	GLY	0	0.041	0.023	31.987	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	67	ASP	-1	-0.905	-0.960	32.066	-0.202	-0.202	0.000	0.000	0.000	0.000
50	A	68	LYS	1	0.888	0.936	29.524	0.195	0.195	0.000	0.000	0.000	0.000
51	A	69	TRP	0	0.053	0.041	25.166	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	70	SER	0	0.019	0.017	27.124	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	71	ALA	0	-0.010	-0.008	27.610	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	72	PHE	0	0.022	0.011	20.527	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.021	-0.006	22.813	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.888	0.962	23.001	0.289	0.289	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.924	-0.955	20.783	-0.447	-0.447	0.000	0.000	0.000	0.000
58	A	76	GLN	0	0.022	-0.002	18.042	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.038	-0.007	18.364	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.051	-0.050	19.608	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.035	-0.017	14.954	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.032	0.008	14.658	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.024	0.008	15.275	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	82	MET	0	-0.068	-0.032	13.454	0.049	0.049	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.054	-0.029	7.950	-0.340	-0.340	0.000	0.000	0.000	0.000
66	A	84	PRO	0	0.018	0.010	11.166	0.110	0.110	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.085	0.031	13.283	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	86	GLN	0	-0.094	-0.039	15.053	0.001	0.001	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.948	-0.981	10.365	-0.608	-0.608	0.000	0.000	0.000	0.000
70	A	88	ILE	0	-0.026	0.000	10.051	-0.231	-0.231	0.000	0.000	0.000	0.000
71	A	89	GLN	0	-0.025	-0.019	10.313	0.241	0.241	0.000	0.000	0.000	0.000
72	A	90	ASN	0	-0.285	-0.207	11.325	0.091	0.091	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.093	0.031	13.272	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	92	THR	0	0.034	0.020	15.303	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	93	VAL	0	0.001	-0.006	10.758	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.910	0.976	13.895	0.560	0.560	0.000	0.000	0.000	0.000
77	A	95	LEU	0	0.028	0.023	15.473	0.010	0.010	0.000	0.000	0.000	0.000
78	A	96	GLN	0	0.023	0.021	15.448	0.036	0.036	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.009	-0.006	11.743	0.004	0.004	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.027	-0.007	16.303	0.024	0.024	0.000	0.000	0.000	0.000
81	A	99	ALA	0	-0.036	-0.006	19.473	0.032	0.032	0.000	0.000	0.000	0.000
82	A	100	LEU	0	0.053	0.015	16.786	0.018	0.018	0.000	0.000	0.000	0.000
83	A	101	GLN	0	-0.074	-0.026	16.654	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	102	GLN	0	0.052	0.013	20.175	0.013	0.013	0.000	0.000	0.000	0.000
85	A	103	ASN	0	0.010	0.006	23.731	0.001	0.001	0.000	0.000	0.000	0.000
86	A	104	GLY	0	0.019	0.004	25.587	0.014	0.014	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.019	-0.016	28.864	0.016	0.016	0.000	0.000	0.000	0.000
88	A	106	SER	0	0.003	-0.006	27.263	0.008	0.008	0.000	0.000	0.000	0.000
89	A	107	VAL	0	-0.042	-0.001	27.456	0.006	0.006	0.000	0.000	0.000	0.000
90	A	108	LEU	0	-0.025	0.001	29.345	0.015	0.015	0.000	0.000	0.000	0.000
91	A	109	SER	0	0.004	-0.015	32.347	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.891	-0.945	33.839	-0.175	-0.175	0.000	0.000	0.000	0.000
93	A	111	ASP	-1	-0.846	-0.940	35.405	-0.130	-0.130	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.846	0.938	36.842	0.130	0.130	0.000	0.000	0.000	0.000
95	A	113	SER	0	0.042	0.027	34.364	0.002	0.002	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.953	0.994	36.335	0.142	0.142	0.000	0.000	0.000	0.000
97	A	115	ARG	1	0.878	0.927	38.685	0.107	0.107	0.000	0.000	0.000	0.000
98	A	116	LEU	0	0.042	0.029	36.697	0.005	0.005	0.000	0.000	0.000	0.000
99	A	117	ASN	0	-0.002	-0.020	35.661	0.003	0.003	0.000	0.000	0.000	0.000
100	A	118	THR	0	-0.059	-0.026	39.878	0.001	0.001	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.032	-0.006	43.271	0.005	0.005	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.016	-0.015	38.445	0.004	0.004	0.000	0.000	0.000	0.000
103	A	121	ASN	0	-0.003	0.025	42.634	0.003	0.003	0.000	0.000	0.000	0.000
104	A	122	THR	0	0.003	0.018	43.989	0.005	0.005	0.000	0.000	0.000	0.000
105	A	123	MET	0	-0.026	0.002	44.301	0.006	0.006	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.041	0.032	44.322	0.004	0.004	0.000	0.000	0.000	0.000
107	A	125	THR	0	0.025	0.002	46.456	0.003	0.003	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.040	0.001	49.114	0.004	0.004	0.000	0.000	0.000	0.000
109	A	127	TYR	0	0.004	0.014	49.426	0.004	0.004	0.000	0.000	0.000	0.000
110	A	128	SER	0	-0.006	-0.025	48.951	0.003	0.003	0.000	0.000	0.000	0.000
111	A	129	THR	0	-0.066	-0.070	51.426	0.002	0.002	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.022	-0.007	54.199	0.004	0.004	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.914	0.975	56.445	0.071	0.071	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.006	-0.008	59.909	0.000	0.000	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.081	-0.046	62.910	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	ASN	0	0.029	0.029	66.602	0.000	0.000	0.000	0.000	0.000	0.000
117	A	135	PRO	0	-0.053	-0.008	69.734	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	ASP	-1	-0.827	-0.920	71.498	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.086	-0.044	72.875	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	PRO	0	0.021	-0.010	70.525	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	139	GLN	0	-0.067	-0.039	69.705	0.000	0.000	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.931	-0.947	68.020	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	142	LEU	0	0.024	0.010	62.626	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.036	-0.014	56.623	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	LEU	0	-0.014	-0.027	53.621	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.907	-0.913	53.706	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	146	PRO	0	0.001	-0.027	56.476	0.000	0.000	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.052	0.003	58.771	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	LEU	0	0.016	0.024	59.004	0.002	0.002	0.000	0.000	0.000	0.000
130	A	149	ASN	0	-0.067	-0.062	55.925	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.934	-0.956	59.135	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	151	ILE	0	0.078	0.047	61.782	0.001	0.001	0.000	0.000	0.000	0.000
133	A	152	MET	0	-0.074	-0.048	60.292	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	ALA	0	0.001	0.027	59.737	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	ASN	0	-0.075	-0.029	61.731	0.000	0.000	0.000	0.000	0.000	0.000
136	A	155	SER	0	-0.019	0.003	65.280	0.002	0.002	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.000	-0.001	67.451	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.886	-0.944	70.141	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	158	TYR	0	0.032	0.003	69.741	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	159	ASN	0	-0.003	-0.017	69.648	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	160	GLU	-1	-0.817	-0.886	69.013	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	161	ARG	1	0.809	0.873	62.731	0.055	0.055	0.000	0.000	0.000	0.000
143	A	162	LEU	0	-0.027	-0.012	65.362	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	TRP	0	0.027	0.016	65.959	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	ALA	0	0.058	0.059	63.166	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	TRP	0	0.002	-0.014	59.401	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	166	GLU	-1	-0.789	-0.886	61.047	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	167	SER	0	0.008	-0.033	62.413	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	TRP	0	-0.027	0.001	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	ARG	1	0.786	0.843	56.336	0.068	0.068	0.000	0.000	0.000	0.000
151	A	170	SER	0	-0.041	-0.007	58.707	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	GLU	-1	-0.907	-0.969	60.451	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	172	VAL	0	-0.026	-0.017	54.989	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	173	GLY	0	0.030	0.020	54.799	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	174	LYS	1	0.927	0.962	54.816	0.057	0.057	0.000	0.000	0.000	0.000
156	A	175	GLN	0	-0.062	-0.019	54.687	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.013	-0.003	49.557	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.836	0.955	50.741	0.072	0.072	0.000	0.000	0.000	0.000
159	A	178	PRO	0	-0.028	-0.013	51.368	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	LEU	0	-0.003	-0.002	47.806	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	180	TYR	0	0.051	0.006	45.083	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.882	-0.948	46.639	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.853	-0.939	44.900	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	183	TYR	0	-0.079	-0.049	40.099	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	184	VAL	0	0.018	0.001	41.852	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.045	-0.003	41.597	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	186	LEU	0	-0.001	-0.008	39.336	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	187	LYS	1	0.864	0.958	36.211	0.160	0.160	0.000	0.000	0.000	0.000
169	A	188	ASN	0	0.035	0.013	36.509	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.999	-0.976	36.170	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	190	MET	0	-0.058	-0.016	30.420	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	191	ALA	0	0.037	0.006	32.213	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.936	0.977	32.179	0.126	0.126	0.000	0.000	0.000	0.000
174	A	193	ALA	0	-0.065	-0.020	30.804	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	194	ASN	0	-0.050	-0.026	27.900	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	195	HIS	0	-0.053	-0.021	25.832	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	196	TYR	0	-0.013	0.007	27.659	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.961	-0.980	31.991	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.845	-0.952	35.630	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	199	TYR	0	-0.040	-0.076	34.820	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	200	GLY	0	0.023	0.013	36.127	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	201	ASP	-1	-0.828	-0.915	33.433	-0.177	-0.177	0.000	0.000	0.000	0.000
183	A	202	TYR	0	-0.017	-0.017	29.198	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	203	TRP	0	-0.033	-0.019	32.027	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.867	0.949	33.874	0.140	0.140	0.000	0.000	0.000	0.000
186	A	205	GLY	0	0.017	0.006	30.340	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	ASP	-1	-0.870	-0.931	29.188	-0.228	-0.228	0.000	0.000	0.000	0.000
188	A	207	TYR	0	-0.059	-0.040	29.882	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	GLU	-1	-0.902	-0.921	27.259	-0.228	-0.228	0.000	0.000	0.000	0.000
190	A	209	VAL	0	-0.038	-0.011	25.261	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	210	ASN	0	0.003	-0.010	23.699	0.032	0.032	0.000	0.000	0.000	0.000
192	A	211	GLY	0	-0.041	-0.018	21.743	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	212	VAL	0	-0.048	-0.034	21.453	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	213	ASP	-1	-0.879	-0.941	23.830	-0.134	-0.134	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.068	-0.025	26.426	0.006	0.006	0.000	0.000	0.000	0.000
196	A	215	TYR	0	-0.152	-0.094	27.054	0.012	0.012	0.000	0.000	0.000	0.000
197	A	216	ASP	-1	-0.802	-0.897	26.341	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	217	TYR	0	-0.049	-0.051	28.913	0.014	0.014	0.000	0.000	0.000	0.000
199	A	218	SER	0	0.044	0.026	30.327	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.872	0.925	28.427	0.214	0.214	0.000	0.000	0.000	0.000
201	A	220	GLY	0	-0.021	-0.010	33.370	0.006	0.006	0.000	0.000	0.000	0.000
202	A	221	GLN	0	0.030	0.005	35.047	0.011	0.011	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.037	0.038	36.163	0.005	0.005	0.000	0.000	0.000	0.000
204	A	223	ILE	0	-0.054	-0.028	37.929	0.006	0.006	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.910	-0.955	40.048	-0.096	-0.096	0.000	0.000	0.000	0.000
206	A	225	ASP	-1	-0.781	-0.875	38.880	-0.104	-0.104	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.080	-0.051	40.841	0.004	0.004	0.000	0.000	0.000	0.000
208	A	227	GLU	-1	-0.859	-0.939	43.259	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	228	HIS	0	-0.013	0.005	44.806	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	THR	0	0.014	0.016	43.936	0.003	0.003	0.000	0.000	0.000	0.000
211	A	230	PHE	0	-0.012	-0.020	46.682	0.004	0.004	0.000	0.000	0.000	0.000
212	A	231	GLU	-1	-0.908	-0.967	48.898	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	232	GLU	-1	-0.963	-0.982	49.111	-0.064	-0.064	0.000	0.000	0.000	0.000
214	A	233	ILE	0	-0.020	-0.004	50.021	0.002	0.002	0.000	0.000	0.000	0.000
215	A	234	LYS	1	0.924	0.989	52.775	0.067	0.067	0.000	0.000	0.000	0.000
216	A	235	PRO	0	0.035	0.037	55.562	0.002	0.002	0.000	0.000	0.000	0.000
217	A	236	LEU	0	0.011	-0.003	54.082	0.002	0.002	0.000	0.000	0.000	0.000
218	A	237	TYR	0	-0.028	-0.073	55.165	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	GLU	-1	-0.899	-0.948	57.171	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	239	HIS	0	-0.040	-0.029	60.227	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	LEU	0	-0.010	0.004	57.494	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	HIS	0	-0.029	-0.015	60.226	0.003	0.003	0.000	0.000	0.000	0.000
223	A	242	ALA	0	0.026	0.033	61.998	0.001	0.001	0.000	0.000	0.000	0.000
224	A	243	TYR	0	-0.034	-0.003	64.417	0.002	0.002	0.000	0.000	0.000	0.000
225	A	244	VAL	0	0.026	-0.005	62.100	0.001	0.001	0.000	0.000	0.000	0.000
226	A	245	ARG	1	0.809	0.915	65.159	0.048	0.048	0.000	0.000	0.000	0.000
227	A	246	ALA	0	-0.002	-0.006	66.758	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.888	0.949	67.927	0.044	0.044	0.000	0.000	0.000	0.000
229	A	248	LEU	0	0.010	0.005	64.531	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	MET	0	-0.074	-0.028	69.138	0.001	0.001	0.000	0.000	0.000	0.000
231	A	250	ASN	0	-0.030	-0.018	72.262	0.002	0.002	0.000	0.000	0.000	0.000
232	A	251	ALA	0	0.000	0.008	70.683	0.001	0.001	0.000	0.000	0.000	0.000
233	A	252	TYR	0	-0.033	-0.011	67.185	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	PRO	0	0.042	0.020	73.058	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	SER	0	-0.104	-0.063	76.163	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	TYR	0	0.038	0.022	71.620	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	ILE	0	-0.040	-0.012	68.944	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	257	SER	0	0.026	0.033	70.408	0.002	0.002	0.000	0.000	0.000	0.000
239	A	258	PRO	0	0.025	-0.014	70.046	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	ILE	0	0.016	-0.005	69.245	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	GLY	0	0.022	0.030	67.296	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	CYS	0	-0.072	0.001	62.875	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	LEU	0	0.051	0.024	61.729	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.024	0.021	62.911	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.027	0.002	59.888	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	HIS	0	-0.003	0.020	60.913	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	266	LEU	0	-0.033	-0.021	63.210	0.001	0.001	0.000	0.000	0.000	0.000
248	A	267	LEU	0	-0.009	-0.013	59.266	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	-0.006	-0.005	59.735	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	269	ASP	-1	-0.712	-0.831	54.688	-0.077	-0.077	0.000	0.000	0.000	0.000
251	A	270	MET	0	0.048	0.058	56.060	0.002	0.002	0.000	0.000	0.000	0.000
252	A	271	TRP	0	-0.088	-0.067	53.121	0.001	0.001	0.000	0.000	0.000	0.000
253	A	272	GLY	0	0.052	0.021	55.733	0.001	0.001	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.850	0.987	46.005	0.099	0.099	0.000	0.000	0.000	0.000
255	A	274	PHE	0	-0.003	-0.018	48.660	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	275	TRP	0	-0.016	0.000	54.498	0.003	0.003	0.000	0.000	0.000	0.000
257	A	276	THR	0	0.003	-0.011	55.501	0.002	0.002	0.000	0.000	0.000	0.000
258	A	277	ASN	0	0.031	-0.006	57.871	0.001	0.001	0.000	0.000	0.000	0.000
259	A	278	LEU	0	-0.013	0.023	60.731	0.002	0.002	0.000	0.000	0.000	0.000
260	A	279	TYR	0	0.020	0.041	61.604	0.002	0.002	0.000	0.000	0.000	0.000
261	A	280	SER	0	0.013	-0.005	63.531	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	LEU	0	0.006	-0.004	66.532	0.002	0.002	0.000	0.000	0.000	0.000
263	A	282	THR	0	-0.054	-0.062	64.481	0.001	0.001	0.000	0.000	0.000	0.000
264	A	283	VAL	0	-0.002	0.027	66.032	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	PRO	0	-0.049	-0.012	65.125	0.002	0.002	0.000	0.000	0.000	0.000
266	A	285	PHE	0	0.012	-0.010	68.037	0.002	0.002	0.000	0.000	0.000	0.000
267	A	286	GLY	0	0.048	0.024	69.849	0.000	0.000	0.000	0.000	0.000	0.000
268	A	287	GLN	0	-0.026	-0.016	70.871	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	LYS	1	0.813	0.915	69.223	0.040	0.040	0.000	0.000	0.000	0.000
270	A	289	PRO	0	0.036	0.027	68.956	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	290	ASN	0	0.005	-0.022	62.595	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	ILE	0	-0.046	-0.011	60.612	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	ASP	-1	-0.877	-0.965	61.169	-0.058	-0.058	0.000	0.000	0.000	0.000
274	A	293	VAL	0	0.051	0.026	59.183	0.001	0.001	0.000	0.000	0.000	0.000
275	A	294	THR	0	0.014	0.025	60.244	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.900	-0.957	61.491	-0.049	-0.049	0.000	0.000	0.000	0.000
277	A	296	ALA	0	0.014	-0.016	63.778	0.002	0.002	0.000	0.000	0.000	0.000
278	A	297	MET	0	-0.074	-0.011	55.960	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.036	-0.029	61.521	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	ASP	-1	-0.931	-0.940	63.642	-0.041	-0.041	0.000	0.000	0.000	0.000
281	A	300	GLN	0	-0.081	-0.019	61.629	0.001	0.001	0.000	0.000	0.000	0.000
282	A	301	ALA	0	-0.037	-0.025	62.740	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	302	TRP	0	-0.018	-0.017	55.323	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	303	ASP	-1	-0.857	-0.944	55.839	-0.062	-0.062	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.043	0.006	51.968	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	305	GLN	0	0.022	0.007	49.118	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.885	0.972	51.485	0.055	0.055	0.000	0.000	0.000	0.000
288	A	307	ILE	0	0.021	0.015	50.892	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	PHE	0	0.024	-0.005	46.289	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	309	LYS	1	0.870	0.932	47.129	0.073	0.073	0.000	0.000	0.000	0.000
291	A	310	GLU	-1	-0.895	-0.949	49.285	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	311	ALA	0	0.043	0.021	46.488	0.000	0.000	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.845	-0.938	44.036	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	313	LYS	1	0.928	0.962	45.482	0.058	0.058	0.000	0.000	0.000	0.000
295	A	314	PHE	0	-0.009	-0.007	45.028	0.001	0.001	0.000	0.000	0.000	0.000
296	A	315	PHE	0	0.071	0.058	41.957	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	VAL	0	-0.022	0.008	43.125	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	SER	0	-0.125	-0.090	44.186	0.004	0.004	0.000	0.000	0.000	0.000
299	A	318	VAL	0	-0.018	-0.017	42.122	0.003	0.003	0.000	0.000	0.000	0.000
300	A	319	GLY	0	-0.026	-0.018	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.043	0.004	37.146	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	321	PRO	0	-0.036	-0.015	36.009	0.007	0.007	0.000	0.000	0.000	0.000
303	A	322	ASN	0	-0.233	-0.226	39.277	0.000	0.000	0.000	0.000	0.000	0.000
304	A	323	MET	0	-0.014	0.032	39.491	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	324	THR	0	0.010	-0.031	35.566	0.006	0.006	0.000	0.000	0.000	0.000
306	A	325	GLN	0	0.000	-0.005	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	326	GLY	0	0.027	0.004	38.512	0.003	0.003	0.000	0.000	0.000	0.000
308	A	327	PHE	0	0.069	0.058	39.425	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	328	TRP	0	-0.065	-0.015	40.638	0.003	0.003	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.947	-0.976	41.982	-0.093	-0.093	0.000	0.000	0.000	0.000
311	A	330	ASN	0	-0.038	-0.020	38.387	0.006	0.006	0.000	0.000	0.000	0.000
312	A	331	SER	0	-0.078	-0.058	42.153	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	332	MET	0	-0.019	-0.007	43.423	0.003	0.003	0.000	0.000	0.000	0.000
314	A	333	LEU	0	-0.012	0.009	45.872	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	THR	0	0.035	0.031	48.944	0.003	0.003	0.000	0.000	0.000	0.000
316	A	335	ASP	-1	-0.899	-0.957	51.354	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	336	PRO	0	-0.030	-0.010	51.079	0.003	0.003	0.000	0.000	0.000	0.000
318	A	337	GLY	0	0.013	0.021	54.086	0.002	0.002	0.000	0.000	0.000	0.000
319	A	338	ASN	0	0.028	0.002	56.133	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	339	VAL	0	-0.080	-0.033	56.544	0.000	0.000	0.000	0.000	0.000	0.000
321	A	340	GLN	0	-0.036	-0.027	49.512	0.001	0.001	0.000	0.000	0.000	0.000
322	A	341	LYS	1	0.946	0.974	52.991	0.074	0.074	0.000	0.000	0.000	0.000
323	A	342	ALA	0	0.050	0.030	48.365	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	343	VAL	0	-0.027	-0.002	45.769	0.003	0.003	0.000	0.000	0.000	0.000
325	A	361	CYS	0	-0.094	-0.050	47.406	0.000	0.000	0.000	0.000	0.000	0.000
326	A	345	HIS	0	-0.023	-0.002	45.849	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	346	PRO	0	0.009	-0.002	45.509	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	347	THR	0	0.028	0.044	40.749	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	348	ALA	0	0.037	0.000	38.768	0.004	0.004	0.000	0.000	0.000	0.000
330	A	349	TRP	0	-0.080	-0.034	36.805	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	350	ASP	-1	-0.783	-0.889	30.896	-0.211	-0.211	0.000	0.000	0.000	0.000
332	A	351	LEU	0	-0.065	-0.035	32.386	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	352	GLY	0	0.123	0.053	28.677	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	353	LYS	1	0.839	0.920	26.812	0.262	0.262	0.000	0.000	0.000	0.000
335	A	354	GLY	0	0.042	0.019	29.102	0.017	0.017	0.000	0.000	0.000	0.000
336	A	355	ASP	-1	-0.812	-0.864	31.276	-0.135	-0.135	0.000	0.000	0.000	0.000
337	A	356	PHE	0	0.025	0.010	31.081	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	357	ARG	1	0.826	0.897	36.086	0.147	0.147	0.000	0.000	0.000	0.000
339	A	358	ILE	0	0.050	0.028	39.568	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	359	LEU	0	-0.024	-0.002	42.348	0.003	0.003	0.000	0.000	0.000	0.000
341	A	360	MET	0	0.024	0.014	44.608	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	362	THR	0	-0.029	-0.047	50.526	0.002	0.002	0.000	0.000	0.000	0.000
343	A	363	LYS	1	0.895	0.944	52.660	0.075	0.075	0.000	0.000	0.000	0.000
344	A	364	VAL	0	-0.024	-0.008	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	365	THR	0	0.037	0.011	56.773	0.002	0.002	0.000	0.000	0.000	0.000
346	A	366	MET	0	0.048	0.019	55.996	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	367	ASP	-1	-0.879	-0.939	54.595	-0.071	-0.071	0.000	0.000	0.000	0.000
348	A	368	ASP	-1	-0.761	-0.877	52.351	-0.081	-0.081	0.000	0.000	0.000	0.000
349	A	369	PHE	0	-0.077	-0.045	51.330	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.010	-0.017	50.725	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	371	THR	0	0.015	0.009	47.555	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	372	ALA	0	0.001	-0.002	46.757	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	373	HIS	0	-0.052	-0.027	45.814	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	374	HIS	0	-0.024	0.018	43.196	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	375	GLU	-1	-0.767	-0.898	42.213	-0.123	-0.123	0.000	0.000	0.000	0.000
356	A	376	MET	0	-0.086	-0.034	40.906	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	377	GLY	0	0.008	0.000	40.519	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	378	HIS	0	-0.011	-0.006	37.386	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	379	ILE	0	0.026	0.004	36.161	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	380	GLN	0	0.036	0.004	35.527	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	381	TYR	0	0.009	-0.001	31.121	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	382	ASP	-1	-0.784	-0.870	31.759	-0.190	-0.190	0.000	0.000	0.000	0.000
363	A	383	MET	0	-0.072	-0.030	30.821	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	384	ALA	0	-0.073	-0.013	31.109	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	385	TYR	0	-0.078	-0.054	27.176	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	386	ALA	0	0.040	0.013	26.346	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	387	ALA	0	-0.070	-0.032	24.622	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	388	GLN	0	-0.014	-0.019	22.276	-0.050	-0.050	0.000	0.000	0.000	0.000
369	A	389	PRO	0	-0.013	0.000	18.056	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	390	PHE	0	0.063	0.014	20.163	0.002	0.002	0.000	0.000	0.000	0.000
371	A	391	LEU	0	-0.002	-0.002	18.501	0.022	0.022	0.000	0.000	0.000	0.000
372	A	392	LEU	0	-0.070	-0.030	19.278	0.010	0.010	0.000	0.000	0.000	0.000
373	A	393	ARG	1	0.792	0.928	22.842	0.335	0.335	0.000	0.000	0.000	0.000
374	A	394	ASN	0	-0.007	-0.011	25.935	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	395	GLY	0	0.028	0.025	28.669	0.002	0.002	0.000	0.000	0.000	0.000
376	A	396	ALA	0	-0.016	-0.006	28.863	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	397	ASN	0	0.048	0.026	29.121	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	398	GLU	-1	-0.802	-0.907	31.655	-0.163	-0.163	0.000	0.000	0.000	0.000
379	A	399	GLY	0	-0.036	0.000	33.877	0.008	0.008	0.000	0.000	0.000	0.000
380	A	400	PHE	0	-0.017	-0.036	33.449	0.008	0.008	0.000	0.000	0.000	0.000
381	A	401	HIS	0	0.008	0.003	32.610	0.015	0.015	0.000	0.000	0.000	0.000
382	A	402	GLU	-1	-0.794	-0.923	36.261	-0.117	-0.117	0.000	0.000	0.000	0.000
383	A	403	ALA	0	-0.108	-0.031	38.745	0.008	0.008	0.000	0.000	0.000	0.000
384	A	404	VAL	0	-0.021	-0.031	36.763	0.008	0.008	0.000	0.000	0.000	0.000
385	A	405	GLY	0	0.059	0.044	39.878	0.005	0.005	0.000	0.000	0.000	0.000
386	A	406	GLU	-1	-0.905	-0.972	41.944	-0.088	-0.088	0.000	0.000	0.000	0.000
387	A	407	ILE	0	-0.092	-0.033	42.521	0.007	0.007	0.000	0.000	0.000	0.000
388	A	408	MET	0	-0.042	-0.004	40.975	0.007	0.007	0.000	0.000	0.000	0.000
389	A	409	SER	0	0.047	0.018	45.679	0.003	0.003	0.000	0.000	0.000	0.000
390	A	410	LEU	0	-0.028	-0.018	47.704	0.005	0.005	0.000	0.000	0.000	0.000
391	A	411	SER	0	0.004	0.011	48.228	0.004	0.004	0.000	0.000	0.000	0.000
392	A	412	ALA	0	-0.028	-0.011	49.693	0.004	0.004	0.000	0.000	0.000	0.000
393	A	413	ALA	0	0.046	0.021	51.418	0.002	0.002	0.000	0.000	0.000	0.000
394	A	414	THR	0	-0.028	-0.002	53.259	0.004	0.004	0.000	0.000	0.000	0.000
395	A	415	PRO	0	0.036	-0.005	55.982	0.000	0.000	0.000	0.000	0.000	0.000
396	A	416	LYS	1	0.902	0.964	53.520	0.057	0.057	0.000	0.000	0.000	0.000
397	A	417	HIS	1	0.881	0.943	51.225	0.066	0.066	0.000	0.000	0.000	0.000
398	A	418	LEU	0	0.038	0.015	55.773	0.001	0.001	0.000	0.000	0.000	0.000
399	A	419	LYS	1	0.901	0.989	58.342	0.045	0.045	0.000	0.000	0.000	0.000
400	A	420	SER	0	-0.057	-0.017	55.587	0.001	0.001	0.000	0.000	0.000	0.000
401	A	421	ILE	0	-0.082	-0.030	53.917	0.001	0.001	0.000	0.000	0.000	0.000
402	A	422	GLY	0	-0.014	-0.012	57.418	0.000	0.000	0.000	0.000	0.000	0.000
403	A	423	LEU	0	-0.013	0.010	57.680	0.000	0.000	0.000	0.000	0.000	0.000
404	A	424	LEU	0	-0.036	-0.022	61.156	0.001	0.001	0.000	0.000	0.000	0.000
405	A	425	SER	0	0.000	-0.008	62.981	0.001	0.001	0.000	0.000	0.000	0.000
406	A	426	PRO	0	0.048	0.006	65.103	0.000	0.000	0.000	0.000	0.000	0.000
407	A	427	ASP	-1	-0.960	-0.977	66.117	-0.035	-0.035	0.000	0.000	0.000	0.000
408	A	428	PHE	0	-0.054	-0.008	64.303	0.001	0.001	0.000	0.000	0.000	0.000
409	A	429	GLN	0	-0.014	-0.020	66.737	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	430	GLU	-1	-0.877	-0.960	62.025	-0.047	-0.047	0.000	0.000	0.000	0.000
411	A	431	ASP	-1	-0.808	-0.900	66.055	-0.040	-0.040	0.000	0.000	0.000	0.000
412	A	432	ASN	0	0.032	-0.009	65.795	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.927	-0.951	66.236	-0.038	-0.038	0.000	0.000	0.000	0.000
414	A	434	THR	0	-0.062	-0.041	65.045	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	435	GLU	-1	-0.750	-0.828	61.718	-0.049	-0.049	0.000	0.000	0.000	0.000
416	A	436	ILE	0	0.028	0.027	61.492	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	437	ASN	0	0.018	-0.001	62.549	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	438	PHE	0	-0.008	-0.003	54.960	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	439	LEU	0	0.061	0.026	56.527	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	440	LEU	0	0.012	0.010	58.034	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	441	LYS	1	0.936	0.971	58.653	0.055	0.055	0.000	0.000	0.000	0.000
422	A	442	GLN	0	-0.038	-0.013	53.422	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	443	ALA	0	-0.012	-0.007	54.747	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	444	LEU	0	-0.032	-0.011	55.741	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	445	THR	0	0.021	0.014	51.918	0.000	0.000	0.000	0.000	0.000	0.000
426	A	446	ILE	0	-0.003	-0.004	49.554	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	447	VAL	0	0.000	-0.007	51.043	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	448	GLY	0	0.021	0.021	53.333	0.000	0.000	0.000	0.000	0.000	0.000
429	A	449	THR	0	0.042	0.009	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	450	LEU	0	-0.020	0.032	47.028	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	451	PRO	0	0.047	0.025	49.187	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	452	PHE	0	-0.013	0.007	49.610	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	453	THR	0	-0.039	-0.059	45.004	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	454	TYR	0	0.024	0.019	45.753	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	455	MET	0	-0.050	0.007	47.065	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	456	LEU	0	-0.014	-0.017	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	457	GLU	-1	-0.747	-0.909	41.648	-0.128	-0.128	0.000	0.000	0.000	0.000
438	A	458	LYS	1	0.829	0.944	44.455	0.086	0.086	0.000	0.000	0.000	0.000
439	A	459	TRP	0	0.002	-0.010	46.272	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	460	ARG	1	0.873	0.933	42.018	0.124	0.124	0.000	0.000	0.000	0.000
441	A	461	TRP	0	0.022	0.013	39.510	0.000	0.000	0.000	0.000	0.000	0.000
442	A	462	MET	0	-0.016	-0.017	42.852	0.000	0.000	0.000	0.000	0.000	0.000
443	A	463	VAL	0	0.011	0.005	45.432	0.001	0.001	0.000	0.000	0.000	0.000
444	A	464	PHE	0	-0.121	-0.064	40.455	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	465	LYS	1	0.919	0.972	41.010	0.104	0.104	0.000	0.000	0.000	0.000
446	A	466	GLY	0	-0.036	-0.002	42.658	0.002	0.002	0.000	0.000	0.000	0.000
447	A	467	GLU	-1	-0.923	-0.975	45.487	-0.086	-0.086	0.000	0.000	0.000	0.000
448	A	468	ILE	0	-0.059	-0.020	48.065	0.005	0.005	0.000	0.000	0.000	0.000
449	A	469	PRO	0	0.005	0.006	49.836	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	470	LYS	1	0.979	0.975	50.635	0.080	0.080	0.000	0.000	0.000	0.000
451	A	471	ASP	-1	-0.941	-0.972	52.750	-0.064	-0.064	0.000	0.000	0.000	0.000
452	A	472	GLN	0	0.000	-0.006	55.045	0.005	0.005	0.000	0.000	0.000	0.000
453	A	473	TRP	0	-0.006	0.001	47.825	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	474	MET	0	-0.065	-0.018	53.775	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	475	LYS	1	0.985	0.994	56.374	0.057	0.057	0.000	0.000	0.000	0.000
456	A	476	LYS	1	0.986	0.990	52.136	0.074	0.074	0.000	0.000	0.000	0.000
457	A	477	TRP	0	-0.012	0.014	50.245	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	478	TRP	0	0.010	-0.013	54.364	0.000	0.000	0.000	0.000	0.000	0.000
459	A	479	GLU	-1	-0.938	-0.951	56.918	-0.060	-0.060	0.000	0.000	0.000	0.000
460	A	480	MET	0	-0.011	-0.016	49.676	0.001	0.001	0.000	0.000	0.000	0.000
461	A	481	LYS	1	0.914	0.959	53.679	0.076	0.076	0.000	0.000	0.000	0.000
462	A	482	ARG	1	0.828	0.924	56.460	0.054	0.054	0.000	0.000	0.000	0.000
463	A	483	GLU	-1	-0.932	-0.973	56.632	-0.059	-0.059	0.000	0.000	0.000	0.000
464	A	484	ILE	0	-0.029	0.006	51.932	0.000	0.000	0.000	0.000	0.000	0.000
465	A	485	VAL	0	-0.026	-0.014	53.685	0.000	0.000	0.000	0.000	0.000	0.000
466	A	486	GLY	0	0.094	0.094	56.104	0.001	0.001	0.000	0.000	0.000	0.000
467	A	487	VAL	0	-0.041	-0.039	58.519	0.002	0.002	0.000	0.000	0.000	0.000
468	A	488	VAL	0	-0.003	-0.020	60.304	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	489	GLU	-1	-0.841	-0.922	61.253	-0.057	-0.057	0.000	0.000	0.000	0.000
470	A	490	PRO	0	0.001	-0.014	62.773	0.002	0.002	0.000	0.000	0.000	0.000
471	A	491	VAL	0	0.005	0.007	64.888	0.002	0.002	0.000	0.000	0.000	0.000
472	A	492	PRO	0	-0.014	0.013	64.189	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	493	HIS	1	0.772	0.881	59.921	0.061	0.061	0.000	0.000	0.000	0.000
474	A	494	ASP	-1	-0.755	-0.856	61.278	-0.058	-0.058	0.000	0.000	0.000	0.000
475	A	495	GLU	-1	-0.821	-0.944	56.709	-0.070	-0.070	0.000	0.000	0.000	0.000
476	A	496	THR	0	-0.039	-0.002	57.493	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	497	TYR	0	-0.052	-0.053	57.977	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	498	CYS	0	-0.017	-0.046	51.659	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	499	ASP	-1	-0.764	-0.902	53.115	-0.073	-0.073	0.000	0.000	0.000	0.000
480	A	500	PRO	0	0.006	0.054	49.679	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	501	ALA	0	0.000	-0.021	48.947	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	502	SER	0	-0.033	-0.041	49.968	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	503	LEU	0	0.016	0.032	47.633	0.001	0.001	0.000	0.000	0.000	0.000
484	A	504	PHE	0	0.047	0.008	43.427	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	505	HIS	0	0.055	0.005	43.633	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	506	VAL	0	-0.028	-0.007	43.431	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	507	SER	0	-0.015	-0.009	44.687	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	508	ASN	0	-0.053	-0.030	42.918	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	509	ASP	-1	-0.772	-0.853	37.838	-0.168	-0.168	0.000	0.000	0.000	0.000
490	A	510	TYR	0	0.043	0.023	37.387	-0.010	-0.010	0.000	0.000	0.000	0.000
491	A	511	SER	0	-0.024	0.022	36.397	0.010	0.010	0.000	0.000	0.000	0.000
492	A	512	PHE	0	0.007	-0.026	38.980	0.002	0.002	0.000	0.000	0.000	0.000
493	A	513	ILE	0	0.048	0.008	38.789	0.005	0.005	0.000	0.000	0.000	0.000
494	A	514	ARG	1	1.006	1.040	36.407	0.160	0.160	0.000	0.000	0.000	0.000
495	A	515	TYR	0	-0.046	-0.029	39.393	0.002	0.002	0.000	0.000	0.000	0.000
496	A	516	TYR	0	-0.060	-0.040	42.683	0.006	0.006	0.000	0.000	0.000	0.000
497	A	517	THR	0	0.034	-0.016	38.176	0.006	0.006	0.000	0.000	0.000	0.000
498	A	518	ARG	1	0.952	0.996	40.019	0.110	0.110	0.000	0.000	0.000	0.000
499	A	519	THR	0	-0.041	-0.012	40.958	0.004	0.004	0.000	0.000	0.000	0.000
500	A	520	LEU	0	0.025	-0.007	42.917	0.003	0.003	0.000	0.000	0.000	0.000
501	A	521	TYR	0	-0.042	-0.004	36.680	0.001	0.001	0.000	0.000	0.000	0.000
502	A	522	GLN	0	0.101	0.054	41.152	0.000	0.000	0.000	0.000	0.000	0.000
503	A	523	PHE	0	0.006	-0.012	43.129	0.004	0.004	0.000	0.000	0.000	0.000
504	A	524	GLN	0	0.038	0.029	40.595	0.004	0.004	0.000	0.000	0.000	0.000
505	A	525	PHE	0	0.008	0.025	36.420	0.003	0.003	0.000	0.000	0.000	0.000
506	A	526	GLN	0	0.042	0.025	41.900	0.006	0.006	0.000	0.000	0.000	0.000
507	A	527	GLU	-1	-0.903	-0.963	45.398	-0.066	-0.066	0.000	0.000	0.000	0.000
508	A	528	ALA	0	0.012	0.016	41.999	0.004	0.004	0.000	0.000	0.000	0.000
509	A	529	LEU	0	-0.029	-0.033	40.539	0.004	0.004	0.000	0.000	0.000	0.000
510	A	542	CYS	0	-0.118	-0.049	44.206	0.004	0.004	0.000	0.000	0.000	0.000
511	A	531	GLN	0	0.020	0.024	45.688	0.004	0.004	0.000	0.000	0.000	0.000
512	A	532	ALA	0	-0.051	-0.027	43.714	0.004	0.004	0.000	0.000	0.000	0.000
513	A	533	ALA	0	-0.046	-0.010	45.708	0.002	0.002	0.000	0.000	0.000	0.000
514	A	534	LYS	1	0.858	0.925	48.046	0.049	0.049	0.000	0.000	0.000	0.000
515	A	535	HIS	0	-0.012	-0.004	50.800	0.003	0.003	0.000	0.000	0.000	0.000
516	A	536	GLU	-1	-0.958	-0.976	52.933	-0.040	-0.040	0.000	0.000	0.000	0.000
517	A	537	GLY	0	-0.019	-0.002	56.346	0.001	0.001	0.000	0.000	0.000	0.000
518	A	538	PRO	0	0.014	-0.009	56.157	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	539	LEU	0	0.047	0.019	49.446	0.000	0.000	0.000	0.000	0.000	0.000
520	A	540	HIS	0	0.020	0.013	52.557	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	541	LYS	1	0.812	0.913	54.629	0.047	0.047	0.000	0.000	0.000	0.000
522	A	543	ASP	-1	-0.741	-0.864	50.919	-0.065	-0.065	0.000	0.000	0.000	0.000
523	A	544	ILE	0	0.044	0.003	44.323	0.003	0.003	0.000	0.000	0.000	0.000
524	A	545	SER	0	0.001	-0.035	47.653	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	546	ASN	0	-0.295	-0.215	48.420	0.004	0.004	0.000	0.000	0.000	0.000
526	A	547	SER	0	0.042	0.045	46.363	0.002	0.002	0.000	0.000	0.000	0.000
527	A	548	THR	0	0.042	-0.007	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	549	GLU	-1	-1.009	-0.978	41.465	-0.072	-0.072	0.000	0.000	0.000	0.000
529	A	550	ALA	0	0.009	-0.009	41.604	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	551	GLY	0	0.040	0.022	40.893	-0.006	-0.006	0.000	0.000	0.000	0.000
531	A	552	GLN	0	-0.027	-0.013	34.537	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	553	LYS	1	0.927	0.972	36.445	0.076	0.076	0.000	0.000	0.000	0.000
533	A	554	LEU	0	0.084	0.034	36.368	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	555	PHE	0	0.007	-0.010	32.026	-0.011	-0.011	0.000	0.000	0.000	0.000
535	A	556	ASN	0	-0.021	-0.009	32.594	-0.011	-0.011	0.000	0.000	0.000	0.000
536	A	557	MET	0	-0.026	0.011	31.181	-0.014	-0.014	0.000	0.000	0.000	0.000
537	A	558	LEU	0	0.000	0.028	30.989	-0.014	-0.014	0.000	0.000	0.000	0.000
538	A	559	ARG	1	0.957	0.978	25.082	0.165	0.165	0.000	0.000	0.000	0.000
539	A	560	LEU	0	-0.065	-0.017	26.397	-0.013	-0.013	0.000	0.000	0.000	0.000
540	A	561	GLY	0	0.060	0.033	25.576	-0.024	-0.024	0.000	0.000	0.000	0.000
541	A	562	LYS	1	0.910	0.944	24.493	0.332	0.332	0.000	0.000	0.000	0.000
542	A	563	SER	0	-0.053	-0.020	21.909	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	564	GLU	-1	-0.963	-0.971	22.184	-0.262	-0.262	0.000	0.000	0.000	0.000
544	A	565	PRO	0	0.029	0.014	24.508	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	566	TRP	0	-0.031	-0.050	26.850	0.021	0.021	0.000	0.000	0.000	0.000
546	A	567	THR	0	0.002	-0.004	29.925	0.012	0.012	0.000	0.000	0.000	0.000
547	A	568	LEU	0	0.032	0.025	26.614	0.014	0.014	0.000	0.000	0.000	0.000
548	A	569	ALA	0	0.027	0.005	29.819	0.011	0.011	0.000	0.000	0.000	0.000
549	A	570	LEU	0	0.005	-0.005	31.343	0.009	0.009	0.000	0.000	0.000	0.000
550	A	571	GLU	-1	-0.798	-0.886	32.247	-0.107	-0.107	0.000	0.000	0.000	0.000
551	A	572	ASN	0	-0.048	-0.020	29.871	0.013	0.013	0.000	0.000	0.000	0.000
552	A	573	VAL	0	-0.119	-0.051	34.009	0.008	0.008	0.000	0.000	0.000	0.000
553	A	574	VAL	0	-0.031	-0.031	37.475	0.007	0.007	0.000	0.000	0.000	0.000
554	A	575	GLY	0	-0.015	0.012	37.738	0.006	0.006	0.000	0.000	0.000	0.000
555	A	576	ALA	0	-0.045	-0.035	37.570	0.005	0.005	0.000	0.000	0.000	0.000
556	A	577	LYS	1	0.881	0.959	32.138	0.107	0.107	0.000	0.000	0.000	0.000
557	A	578	ASN	0	0.031	0.007	34.706	-0.013	-0.013	0.000	0.000	0.000	0.000
558	A	579	MET	0	0.020	0.028	37.443	0.001	0.001	0.000	0.000	0.000	0.000
559	A	580	ASN	0	-0.005	-0.014	40.012	0.007	0.007	0.000	0.000	0.000	0.000
560	A	581	VAL	0	0.067	0.038	43.591	0.000	0.000	0.000	0.000	0.000	0.000
561	A	582	ARG	1	0.922	0.955	45.852	0.071	0.071	0.000	0.000	0.000	0.000
562	A	583	PRO	0	0.067	0.057	45.102	0.002	0.002	0.000	0.000	0.000	0.000
563	A	584	LEU	0	0.002	-0.011	47.677	0.002	0.002	0.000	0.000	0.000	0.000
564	A	585	LEU	0	-0.001	-0.006	49.302	0.002	0.002	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.031	-0.018	50.856	0.002	0.002	0.000	0.000	0.000	0.000
566	A	587	TYR	0	-0.005	0.006	51.332	0.003	0.003	0.000	0.000	0.000	0.000
567	A	588	PHE	0	-0.012	-0.014	51.804	0.002	0.002	0.000	0.000	0.000	0.000
568	A	589	GLU	-1	-0.879	-0.928	55.988	-0.049	-0.049	0.000	0.000	0.000	0.000
569	A	590	PRO	0	-0.014	-0.016	57.882	0.002	0.002	0.000	0.000	0.000	0.000
570	A	591	LEU	0	-0.013	0.004	58.600	0.001	0.001	0.000	0.000	0.000	0.000
571	A	592	PHE	0	0.041	0.020	58.611	0.002	0.002	0.000	0.000	0.000	0.000
572	A	593	THR	0	-0.029	-0.029	60.681	0.002	0.002	0.000	0.000	0.000	0.000
573	A	594	TRP	0	0.045	0.024	63.575	0.001	0.001	0.000	0.000	0.000	0.000
574	A	595	LEU	0	0.004	-0.014	60.942	0.001	0.001	0.000	0.000	0.000	0.000
575	A	596	LYS	1	0.907	0.977	61.868	0.047	0.047	0.000	0.000	0.000	0.000
576	A	597	ASP	-1	-0.931	-0.990	66.218	-0.036	-0.036	0.000	0.000	0.000	0.000
577	A	598	GLN	0	-0.028	0.005	67.980	0.001	0.001	0.000	0.000	0.000	0.000
578	A	599	ASN	0	-0.015	-0.030	65.600	0.000	0.000	0.000	0.000	0.000	0.000
579	A	600	LYS	1	0.834	0.962	69.154	0.038	0.038	0.000	0.000	0.000	0.000
580	A	601	ASN	0	-0.037	-0.019	71.961	0.001	0.001	0.000	0.000	0.000	0.000
581	A	602	SER	0	-0.038	-0.018	69.660	0.000	0.000	0.000	0.000	0.000	0.000
582	A	603	PHE	0	-0.032	-0.012	67.668	0.001	0.001	0.000	0.000	0.000	0.000
583	A	604	VAL	0	0.015	0.001	63.722	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	605	GLY	0	0.080	0.058	62.952	0.001	0.001	0.000	0.000	0.000	0.000
585	A	606	TRP	0	-0.105	-0.068	58.460	0.001	0.001	0.000	0.000	0.000	0.000
586	A	607	SER	0	0.008	0.016	64.767	0.000	0.000	0.000	0.000	0.000	0.000
587	A	608	THR	0	0.044	-0.003	61.052	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	609	ASP	-1	-0.901	-0.945	64.234	-0.047	-0.047	0.000	0.000	0.000	0.000
589	A	610	TRP	0	-0.050	-0.024	67.383	0.000	0.000	0.000	0.000	0.000	0.000
590	A	611	SER	0	0.006	-0.019	67.320	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	612	PRO	0	-0.026	0.006	67.327	0.001	0.001	0.000	0.000	0.000	0.000
592	A	613	TYR	0	0.005	0.016	65.132	0.001	0.001	0.000	0.000	0.000	0.000
593	A	614	ALA	0	-0.055	-0.013	70.712	0.001	0.001	0.000	0.000	0.000	0.000
594	A	615	ASP	-1	-0.995	-0.996	72.380	-0.038	-0.038	0.000	0.000	0.000	0.000
595	A	1090	NAG	0	-0.046	-0.116	11.707	-0.007	-0.007	0.000	0.000	0.000	0.000
596	A	1091	NAG	0	-0.022	-0.001	13.325	0.038	0.038	0.000	0.000	0.000	0.000
597	A	1092	BMA	0	0.355	0.334	16.260	0.034	0.034	0.000	0.000	0.000	0.000
598	A	1053	NAG	0	0.191	0.194	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	1322	NAG	0	0.241	0.219	41.909	0.003	0.003	0.000	0.000	0.000	0.000
600	A	1546	NAG	0	0.189	0.157	49.451	-0.003	-0.003	0.000	0.000	0.000	0.000
601	E	348	CYS	0	-0.031	-0.029	46.607	-0.001	-0.001	0.000	0.000	0.000	0.000
602	E	324	PRO	0	0.012	0.015	43.805	-0.002	-0.002	0.000	0.000	0.000	0.000
603	E	325	PHE	0	0.056	0.008	41.925	-0.002	-0.002	0.000	0.000	0.000	0.000
604	E	326	GLY	0	-0.017	-0.007	42.903	-0.003	-0.003	0.000	0.000	0.000	0.000
605	E	327	GLU	-1	-0.949	-0.986	42.778	-0.026	-0.026	0.000	0.000	0.000	0.000
606	E	328	VAL	0	-0.048	-0.016	37.934	-0.002	-0.002	0.000	0.000	0.000	0.000
607	E	329	PHE	0	-0.015	-0.020	38.367	-0.004	-0.004	0.000	0.000	0.000	0.000
608	E	330	ASN	0	-0.229	-0.196	39.928	-0.003	-0.003	0.000	0.000	0.000	0.000
609	E	331	ALA	0	-0.020	0.018	38.895	0.000	0.000	0.000	0.000	0.000	0.000
610	E	332	THR	0	0.011	-0.015	39.911	-0.004	-0.004	0.000	0.000	0.000	0.000
611	E	333	LYS	1	0.915	0.947	36.513	0.062	0.062	0.000	0.000	0.000	0.000
612	E	334	PHE	0	0.055	0.032	33.042	0.006	0.006	0.000	0.000	0.000	0.000
613	E	335	PRO	0	0.001	0.028	29.573	-0.007	-0.007	0.000	0.000	0.000	0.000
614	E	336	SER	0	0.032	0.003	25.514	-0.010	-0.010	0.000	0.000	0.000	0.000
615	E	337	VAL	0	0.019	0.017	23.436	0.011	0.011	0.000	0.000	0.000	0.000
616	E	338	TYR	0	0.013	-0.002	20.955	0.015	0.015	0.000	0.000	0.000	0.000
617	E	339	ALA	0	-0.081	-0.040	22.781	0.017	0.017	0.000	0.000	0.000	0.000
618	E	340	TRP	0	-0.059	0.011	23.982	0.012	0.012	0.000	0.000	0.000	0.000
619	E	341	GLU	-1	-0.897	-0.947	27.983	-0.042	-0.042	0.000	0.000	0.000	0.000
620	E	342	ARG	1	0.908	0.972	30.378	-0.002	-0.002	0.000	0.000	0.000	0.000
621	E	343	LYS	1	0.911	0.963	33.085	0.017	0.017	0.000	0.000	0.000	0.000
622	E	344	LYS	1	0.941	0.961	36.873	0.000	0.000	0.000	0.000	0.000	0.000
623	E	345	ILE	0	-0.013	-0.008	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
624	E	346	SER	0	0.068	0.024	41.838	0.003	0.003	0.000	0.000	0.000	0.000
625	E	347	ASN	0	-0.076	-0.031	44.336	-0.001	-0.001	0.000	0.000	0.000	0.000
626	E	349	VAL	0	0.047	0.035	48.078	0.000	0.000	0.000	0.000	0.000	0.000
627	E	350	ALA	0	-0.030	-0.022	46.964	-0.002	-0.002	0.000	0.000	0.000	0.000
628	E	351	ASP	-1	-0.843	-0.950	48.883	-0.013	-0.013	0.000	0.000	0.000	0.000
629	E	352	TYR	0	-0.014	-0.005	44.736	0.001	0.001	0.000	0.000	0.000	0.000
630	E	353	SER	0	0.022	-0.001	46.951	-0.003	-0.003	0.000	0.000	0.000	0.000
631	E	354	VAL	0	-0.051	-0.018	46.804	-0.002	-0.002	0.000	0.000	0.000	0.000
632	E	355	LEU	0	-0.033	-0.013	42.112	-0.003	-0.003	0.000	0.000	0.000	0.000
633	E	356	TYR	0	-0.059	-0.019	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
634	E	357	ASN	0	-0.025	-0.006	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
635	E	358	SER	0	0.054	0.009	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
636	E	359	THR	0	-0.017	0.009	44.961	0.000	0.000	0.000	0.000	0.000	0.000
637	E	360	PHE	0	0.004	0.010	41.852	-0.003	-0.003	0.000	0.000	0.000	0.000
638	E	361	PHE	0	-0.035	-0.021	39.147	-0.004	-0.004	0.000	0.000	0.000	0.000
639	E	362	SER	0	-0.003	-0.023	37.059	-0.002	-0.002	0.000	0.000	0.000	0.000
640	E	363	THR	0	-0.081	-0.040	33.504	-0.003	-0.003	0.000	0.000	0.000	0.000
641	E	364	PHE	0	-0.017	-0.006	36.641	0.004	0.004	0.000	0.000	0.000	0.000
642	E	365	LYS	1	0.998	1.006	34.444	0.054	0.054	0.000	0.000	0.000	0.000
643	E	419	CYS	0	-0.089	-0.035	35.420	-0.001	-0.001	0.000	0.000	0.000	0.000
644	E	367	TYR	0	0.003	-0.016	31.440	0.000	0.000	0.000	0.000	0.000	0.000
645	E	368	GLY	0	0.061	0.021	35.429	0.006	0.006	0.000	0.000	0.000	0.000
646	E	369	VAL	0	-0.058	-0.028	38.247	0.002	0.002	0.000	0.000	0.000	0.000
647	E	370	SER	0	0.021	0.003	41.275	-0.003	-0.003	0.000	0.000	0.000	0.000
648	E	371	ALA	0	0.033	0.036	44.034	-0.001	-0.001	0.000	0.000	0.000	0.000
649	E	372	THR	0	0.001	-0.016	46.814	-0.002	-0.002	0.000	0.000	0.000	0.000
650	E	373	LYS	1	0.939	0.975	46.954	-0.009	-0.009	0.000	0.000	0.000	0.000
651	E	374	LEU	0	0.032	0.013	49.242	0.001	0.001	0.000	0.000	0.000	0.000
652	E	375	ASN	0	0.013	0.006	47.261	0.002	0.002	0.000	0.000	0.000	0.000
653	E	376	ASP	-1	-0.928	-0.958	49.215	0.001	0.001	0.000	0.000	0.000	0.000
654	E	377	LEU	0	0.010	0.004	48.838	0.002	0.002	0.000	0.000	0.000	0.000
655	E	378	CYS	0	-0.053	-0.012	48.972	0.000	0.000	0.000	0.000	0.000	0.000
656	E	379	PHE	0	-0.024	-0.019	47.459	0.002	0.002	0.000	0.000	0.000	0.000
657	E	380	SER	0	0.006	0.018	43.678	0.003	0.003	0.000	0.000	0.000	0.000
658	E	381	ASN	0	-0.002	-0.013	39.454	-0.006	-0.006	0.000	0.000	0.000	0.000
659	E	382	VAL	0	0.025	-0.011	39.110	0.000	0.000	0.000	0.000	0.000	0.000
660	E	383	TYR	0	-0.084	-0.023	34.544	-0.003	-0.003	0.000	0.000	0.000	0.000
661	E	384	ALA	0	0.031	0.017	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
662	E	385	ASP	-1	-0.771	-0.881	30.382	-0.017	-0.017	0.000	0.000	0.000	0.000
663	E	386	SER	0	-0.019	-0.001	32.252	-0.003	-0.003	0.000	0.000	0.000	0.000
664	E	387	PHE	0	0.003	-0.018	27.942	-0.003	-0.003	0.000	0.000	0.000	0.000
665	E	388	VAL	0	0.010	0.021	29.318	0.005	0.005	0.000	0.000	0.000	0.000
666	E	389	VAL	0	-0.042	-0.027	25.845	-0.010	-0.010	0.000	0.000	0.000	0.000
667	E	390	LYS	1	0.970	1.014	22.812	0.260	0.260	0.000	0.000	0.000	0.000
668	E	391	GLY	0	0.092	0.056	27.998	0.007	0.007	0.000	0.000	0.000	0.000
669	E	392	ASP	-1	-0.894	-0.929	26.166	-0.162	-0.162	0.000	0.000	0.000	0.000
670	E	393	ASP	-1	-0.826	-0.915	23.758	-0.222	-0.222	0.000	0.000	0.000	0.000
671	E	394	VAL	0	0.002	-0.003	25.667	0.012	0.012	0.000	0.000	0.000	0.000
672	E	395	ARG	1	0.876	0.927	24.210	0.147	0.147	0.000	0.000	0.000	0.000
673	E	396	GLN	0	0.029	0.003	20.577	0.021	0.021	0.000	0.000	0.000	0.000
674	E	397	ILE	0	-0.026	-0.006	24.667	0.012	0.012	0.000	0.000	0.000	0.000
675	E	398	ALA	0	-0.010	-0.027	26.417	0.004	0.004	0.000	0.000	0.000	0.000
676	E	399	PRO	0	0.025	0.029	25.957	-0.001	-0.001	0.000	0.000	0.000	0.000
677	E	400	GLY	0	-0.004	0.007	23.720	-0.008	-0.008	0.000	0.000	0.000	0.000
678	E	401	GLN	0	-0.063	-0.049	22.678	-0.012	-0.012	0.000	0.000	0.000	0.000
679	E	402	THR	0	-0.037	-0.013	18.427	0.010	0.010	0.000	0.000	0.000	0.000
680	E	403	GLY	0	0.111	0.057	16.851	0.017	0.017	0.000	0.000	0.000	0.000
681	E	404	VAL	0	0.025	0.016	15.293	0.023	0.023	0.000	0.000	0.000	0.000
682	E	405	ILE	0	0.012	0.031	16.947	0.019	0.019	0.000	0.000	0.000	0.000
683	E	406	ALA	0	0.032	0.012	20.220	0.020	0.020	0.000	0.000	0.000	0.000
684	E	407	ASP	-1	-0.914	-0.956	14.799	-0.041	-0.041	0.000	0.000	0.000	0.000
685	E	408	TYR	0	-0.092	-0.053	10.996	0.067	0.067	0.000	0.000	0.000	0.000
686	E	409	ASN	0	-0.061	-0.028	16.841	-0.006	-0.006	0.000	0.000	0.000	0.000
687	E	410	TYR	0	-0.015	-0.041	20.538	0.020	0.020	0.000	0.000	0.000	0.000
688	E	411	LYS	1	0.963	1.019	19.655	-0.033	-0.033	0.000	0.000	0.000	0.000
689	E	412	LEU	0	0.015	-0.005	22.701	0.010	0.010	0.000	0.000	0.000	0.000
690	E	413	PRO	0	-0.058	-0.024	25.264	0.007	0.007	0.000	0.000	0.000	0.000
691	E	414	ASP	-1	-0.906	-0.960	24.335	0.077	0.077	0.000	0.000	0.000	0.000
692	E	415	ASP	-1	-0.934	-0.963	27.013	0.051	0.051	0.000	0.000	0.000	0.000
693	E	416	PHE	0	-0.043	-0.044	28.662	-0.008	-0.008	0.000	0.000	0.000	0.000
694	E	417	MET	0	0.036	0.077	30.907	-0.007	-0.007	0.000	0.000	0.000	0.000
695	E	418	GLY	0	-0.018	-0.067	33.588	0.002	0.002	0.000	0.000	0.000	0.000
696	E	420	VAL	0	0.056	0.050	31.322	0.000	0.000	0.000	0.000	0.000	0.000
697	E	421	LEU	0	-0.032	-0.015	34.313	-0.001	-0.001	0.000	0.000	0.000	0.000
698	E	422	ALA	0	0.061	0.020	33.386	-0.003	-0.003	0.000	0.000	0.000	0.000
699	E	423	TRP	0	0.027	0.012	35.391	0.003	0.003	0.000	0.000	0.000	0.000
700	E	424	ASN	0	0.025	0.031	35.945	-0.003	-0.003	0.000	0.000	0.000	0.000
701	E	425	THR	0	-0.030	-0.048	35.190	0.004	0.004	0.000	0.000	0.000	0.000
702	E	426	ARG	1	0.913	0.957	36.582	0.102	0.102	0.000	0.000	0.000	0.000
703	E	427	ASN	0	-0.020	-0.027	37.535	-0.005	-0.005	0.000	0.000	0.000	0.000
704	E	428	ILE	0	-0.050	-0.011	38.596	0.003	0.003	0.000	0.000	0.000	0.000
705	E	429	ASP	-1	-0.745	-0.850	33.864	-0.102	-0.102	0.000	0.000	0.000	0.000
706	E	430	ALA	0	0.021	0.036	34.228	-0.011	-0.011	0.000	0.000	0.000	0.000
707	E	431	THR	0	-0.004	0.016	35.788	0.009	0.009	0.000	0.000	0.000	0.000
708	E	432	SER	0	-0.013	-0.022	36.464	-0.008	-0.008	0.000	0.000	0.000	0.000
709	E	433	THR	0	0.047	0.012	36.585	-0.003	-0.003	0.000	0.000	0.000	0.000
710	E	434	GLY	0	0.035	0.033	33.300	-0.008	-0.008	0.000	0.000	0.000	0.000
711	E	435	ASN	0	-0.087	-0.071	32.615	0.003	0.003	0.000	0.000	0.000	0.000
712	E	436	TYR	0	-0.008	0.029	27.091	0.011	0.011	0.000	0.000	0.000	0.000
713	E	437	ASN	0	-0.070	-0.021	28.288	-0.005	-0.005	0.000	0.000	0.000	0.000
714	E	438	TYR	0	-0.088	-0.052	27.805	-0.003	-0.003	0.000	0.000	0.000	0.000
715	E	439	LYS	1	0.984	0.995	22.827	0.179	0.179	0.000	0.000	0.000	0.000
716	E	440	TYR	0	-0.035	-0.030	18.271	0.032	0.032	0.000	0.000	0.000	0.000
717	E	441	ARG	1	0.812	0.902	15.432	0.190	0.190	0.000	0.000	0.000	0.000
718	E	442	TYR	0	0.034	-0.003	13.888	-0.005	-0.005	0.000	0.000	0.000	0.000
719	E	443	LEU	0	0.003	0.010	9.211	-0.077	-0.077	0.000	0.000	0.000	0.000
720	E	444	ARG	1	0.892	0.937	10.542	0.090	0.090	0.000	0.000	0.000	0.000
721	E	445	HIS	0	-0.037	0.020	5.669	0.312	0.312	0.000	0.000	0.000	0.000
722	E	446	GLY	0	0.000	0.004	9.255	0.154	0.154	0.000	0.000	0.000	0.000
723	E	447	LYS	1	0.944	0.972	11.469	-0.189	-0.189	0.000	0.000	0.000	0.000
724	E	448	LEU	0	-0.031	0.001	14.318	0.049	0.049	0.000	0.000	0.000	0.000
725	E	449	ARG	1	0.931	0.974	17.215	-0.239	-0.239	0.000	0.000	0.000	0.000
726	E	450	PRO	0	0.047	0.007	20.647	-0.021	-0.021	0.000	0.000	0.000	0.000
727	E	451	PHE	0	-0.047	-0.034	23.731	0.009	0.009	0.000	0.000	0.000	0.000
728	E	452	GLU	-1	-0.900	-0.938	19.282	0.102	0.102	0.000	0.000	0.000	0.000
729	E	453	ARG	1	0.881	0.918	22.820	0.027	0.027	0.000	0.000	0.000	0.000
730	E	454	ASP	-1	-0.831	-0.911	17.385	-0.077	-0.077	0.000	0.000	0.000	0.000
731	E	455	ILE	0	-0.019	0.001	20.645	-0.028	-0.028	0.000	0.000	0.000	0.000
732	E	456	SER	0	-0.036	-0.010	18.049	-0.020	-0.020	0.000	0.000	0.000	0.000
733	E	457	ASN	0	0.008	-0.001	18.538	-0.059	-0.059	0.000	0.000	0.000	0.000
734	E	458	VAL	0	0.018	0.005	14.994	0.016	0.016	0.000	0.000	0.000	0.000
735	E	459	PRO	0	-0.029	-0.001	15.049	-0.049	-0.049	0.000	0.000	0.000	0.000
736	E	460	PHE	0	0.037	-0.006	6.765	0.090	0.090	0.000	0.000	0.000	0.000
737	E	461	SER	0	0.074	0.000	7.578	-0.152	-0.152	0.000	0.000	0.000	0.000
738	E	462	PRO	0	0.005	0.000	3.590	0.465	0.644	0.000	-0.033	-0.146	0.000
739	E	463	ASP	-1	-0.835	-0.919	3.462	-3.651	-2.787	0.015	-0.391	-0.489	-0.002
740	E	464	GLY	0	-0.056	-0.026	4.598	0.957	0.995	-0.001	-0.004	-0.033	0.000
741	E	465	LYS	1	0.885	0.961	7.709	0.031	0.031	0.000	0.000	0.000	0.000
742	E	466	PRO	0	-0.010	0.001	9.955	-0.100	-0.100	0.000	0.000	0.000	0.000
743	E	474	CYS	0	-0.033	0.001	9.489	-0.167	-0.167	0.000	0.000	0.000	0.000
744	E	468	THR	0	-0.028	-0.012	14.042	0.061	0.061	0.000	0.000	0.000	0.000
745	E	469	PRO	0	-0.002	0.005	16.072	-0.010	-0.010	0.000	0.000	0.000	0.000
746	E	470	PRO	0	0.006	-0.014	17.310	0.059	0.059	0.000	0.000	0.000	0.000
747	E	471	ALA	0	-0.005	0.013	14.376	-0.041	-0.041	0.000	0.000	0.000	0.000
748	E	472	LEU	0	0.093	0.030	12.012	-0.054	-0.054	0.000	0.000	0.000	0.000
749	E	473	ASN	0	-0.054	-0.028	6.739	0.385	0.385	0.000	0.000	0.000	0.000
750	E	475	TYR	0	0.038	0.016	9.091	0.124	0.124	0.000	0.000	0.000	0.000
751	E	476	TRP	0	0.028	0.020	13.668	0.056	0.056	0.000	0.000	0.000	0.000
752	E	477	PRO	0	0.014	0.010	13.683	-0.031	-0.031	0.000	0.000	0.000	0.000
753	E	478	LEU	0	-0.083	-0.047	15.163	0.035	0.035	0.000	0.000	0.000	0.000
754	E	479	ASN	0	0.064	0.029	17.325	-0.025	-0.025	0.000	0.000	0.000	0.000
755	E	480	ASP	-1	-0.876	-0.947	20.352	-0.224	-0.224	0.000	0.000	0.000	0.000
756	E	481	TYR	0	-0.102	-0.099	23.870	-0.009	-0.009	0.000	0.000	0.000	0.000
757	E	482	GLY	0	0.017	0.026	25.500	-0.006	-0.006	0.000	0.000	0.000	0.000
758	E	483	PHE	0	-0.046	-0.026	28.402	-0.001	-0.001	0.000	0.000	0.000	0.000
759	E	484	TYR	0	0.013	-0.041	30.447	0.013	0.013	0.000	0.000	0.000	0.000
760	E	485	THR	0	-0.052	-0.042	34.087	0.003	0.003	0.000	0.000	0.000	0.000
761	E	486	THR	0	-0.016	-0.021	35.894	0.006	0.006	0.000	0.000	0.000	0.000
762	E	487	THR	0	-0.011	0.019	31.462	0.001	0.001	0.000	0.000	0.000	0.000
763	E	488	GLY	0	0.033	0.020	32.624	0.011	0.011	0.000	0.000	0.000	0.000
764	E	489	ILE	0	0.034	0.004	32.843	-0.005	-0.005	0.000	0.000	0.000	0.000
765	E	490	GLY	0	0.027	0.006	30.278	0.003	0.003	0.000	0.000	0.000	0.000
766	E	491	TYR	0	-0.033	-0.034	24.472	-0.006	-0.006	0.000	0.000	0.000	0.000
767	E	492	GLN	0	-0.006	0.014	29.899	0.003	0.003	0.000	0.000	0.000	0.000
768	E	493	PRO	0	-0.003	0.004	31.196	-0.003	-0.003	0.000	0.000	0.000	0.000
769	E	494	TYR	0	0.030	0.016	31.305	0.011	0.011	0.000	0.000	0.000	0.000
770	E	495	ARG	1	0.754	0.895	31.581	0.079	0.079	0.000	0.000	0.000	0.000
771	E	496	VAL	0	-0.007	-0.011	29.888	0.004	0.004	0.000	0.000	0.000	0.000
772	E	497	VAL	0	-0.005	-0.024	32.699	0.002	0.002	0.000	0.000	0.000	0.000
773	E	498	VAL	0	-0.016	-0.003	29.912	0.002	0.002	0.000	0.000	0.000	0.000
774	E	499	LEU	0	-0.010	-0.002	33.292	0.003	0.003	0.000	0.000	0.000	0.000
775	E	500	SER	0	0.018	0.005	33.179	0.004	0.004	0.000	0.000	0.000	0.000
776	E	501	PHE	0	-0.014	-0.005	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
777	E	502	GLU	-1	-0.889	-0.927	36.413	0.035	0.035	0.000	0.000	0.000	0.000
778	E	1330	NAG	0	0.238	0.214	42.964	0.004	0.004	0.000	0.000	0.000	0.000
779	A	1547	HOH	0	0.001	0.009	21.373	-0.012	-0.012	0.000	0.000	0.000	0.000
780	A	1548	HOH	0	-0.003	-0.002	20.792	-0.014	-0.014	0.000	0.000	0.000	0.000
781	A	1549	HOH	0	0.056	0.023	53.352	0.000	0.000	0.000	0.000	0.000	0.000
782	A	1550	HOH	0	0.003	0.003	57.841	0.001	0.001	0.000	0.000	0.000	0.000
783	A	1551	HOH	0	-0.050	-0.068	56.291	0.001	0.001	0.000	0.000	0.000	0.000
784	A	1552	HOH	0	0.033	0.020	55.046	0.000	0.000	0.000	0.000	0.000	0.000
785	A	1553	HOH	0	-0.020	-0.025	55.644	0.000	0.000	0.000	0.000	0.000	0.000
786	A	1554	HOH	0	-0.037	-0.053	43.529	0.001	0.001	0.000	0.000	0.000	0.000
787	A	1555	HOH	0	-0.020	-0.010	27.951	-0.008	-0.008	0.000	0.000	0.000	0.000
788	A	1556	HOH	0	-0.053	-0.037	29.116	-0.006	-0.006	0.000	0.000	0.000	0.000
789	A	1557	HOH	0	-0.014	-0.027	29.677	0.000	0.000	0.000	0.000	0.000	0.000
790	A	1558	HOH	0	-0.023	-0.028	36.741	0.001	0.001	0.000	0.000	0.000	0.000
791	A	1559	HOH	0	0.019	-0.004	54.899	0.000	0.000	0.000	0.000	0.000	0.000
792	A	1560	HOH	0	0.011	0.003	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
793	A	1561	HOH	0	0.003	0.001	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
794	A	1562	HOH	0	0.011	0.013	74.459	0.000	0.000	0.000	0.000	0.000	0.000
795	A	1563	HOH	0	-0.022	-0.032	67.530	0.001	0.001	0.000	0.000	0.000	0.000
796	A	1564	HOH	0	0.017	0.019	35.468	0.003	0.003	0.000	0.000	0.000	0.000
797	A	1565	HOH	0	-0.003	-0.027	37.572	0.001	0.001	0.000	0.000	0.000	0.000
798	A	1566	HOH	0	-0.022	-0.019	43.903	-0.002	-0.002	0.000	0.000	0.000	0.000
799	A	1567	HOH	0	-0.052	-0.028	41.402	-0.003	-0.003	0.000	0.000	0.000	0.000
800	A	1568	HOH	0	-0.025	-0.015	38.904	0.000	0.000	0.000	0.000	0.000	0.000
801	A	1569	HOH	0	0.017	0.012	37.866	0.002	0.002	0.000	0.000	0.000	0.000
802	A	1570	HOH	0	-0.083	-0.090	61.977	0.000	0.000	0.000	0.000	0.000	0.000
803	A	1571	HOH	0	-0.011	-0.005	71.171	0.000	0.000	0.000	0.000	0.000	0.000
804	A	1572	HOH	0	-0.018	-0.022	68.162	0.000	0.000	0.000	0.000	0.000	0.000
805	A	1573	HOH	0	-0.010	0.003	70.394	0.000	0.000	0.000	0.000	0.000	0.000
806	A	1574	HOH	0	-0.038	-0.033	60.578	0.000	0.000	0.000	0.000	0.000	0.000
807	A	1575	HOH	0	-0.010	-0.005	60.616	0.001	0.001	0.000	0.000	0.000	0.000
808	A	1576	HOH	0	0.004	0.001	53.686	0.000	0.000	0.000	0.000	0.000	0.000
809	A	1577	HOH	0	0.004	0.005	61.869	0.001	0.001	0.000	0.000	0.000	0.000
810	A	1578	HOH	0	-0.017	-0.008	64.176	0.001	0.001	0.000	0.000	0.000	0.000
811	A	1579	HOH	0	-0.044	-0.043	65.503	0.000	0.000	0.000	0.000	0.000	0.000
812	A	1580	HOH	0	0.008	0.001	42.164	0.000	0.000	0.000	0.000	0.000	0.000
813	A	1581	HOH	0	-0.012	-0.031	17.514	0.009	0.009	0.000	0.000	0.000	0.000
814	A	1582	HOH	0	-0.036	-0.015	8.782	0.099	0.099	0.000	0.000	0.000	0.000
815	E	1	HOH	0	-0.027	-0.010	21.164	-0.011	-0.011	0.000	0.000	0.000	0.000
816	E	36	HOH	0	-0.042	-0.029	28.880	0.001	0.001	0.000	0.000	0.000	0.000
817	E	39	HOH	0	0.023	0.023	11.443	0.075	0.075	0.000	0.000	0.000	0.000
818	E	40	HOH	0	-0.019	-0.022	12.439	0.040	0.040	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER )