FMO DATABASE

FMODB ID: MN73Z

Calculation Name: 5N1A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5N1A

Chain ID: A

ChEMBL ID:

UniProt ID: G0SCT7

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	715
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17642115.125461
FMO2-HF: Nuclear repulsion	17364266.951395
FMO2-HF: Total energy	-277848.174066
FMO2-MP2: Total energy	-278661.841606

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-10:THR)

Summations of interaction energy for fragment #1(A:-10:THR)

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.
0.792	6.677	0.643	-2.923	-3.606	-0.005

Interaction energy analysis for fragmet #1(A:-10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009

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	-8	GLU	-1	-0.849	-0.914	3.811	4.595	6.958	-0.033	-1.159	-1.171	0.002
4	A	-7	ASN	0	-0.032	-0.020	6.985	-0.587	-0.587	0.000	0.000	0.000	0.000
5	A	-6	LEU	0	-0.034	-0.002	10.592	0.067	0.067	0.000	0.000	0.000	0.000
6	A	-5	TYR	0	0.074	0.027	13.747	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	-4	PHE	0	-0.008	-0.004	17.048	0.025	0.025	0.000	0.000	0.000	0.000
8	A	-3	GLN	0	-0.004	-0.014	20.415	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	-2	GLY	0	0.048	0.028	22.091	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	-1	ALA	0	-0.062	-0.014	19.891	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	0	HIS	0	0.082	0.034	14.765	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.047	-0.015	12.324	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	2	ASP	-1	-0.845	-0.922	10.053	0.307	0.307	0.000	0.000	0.000	0.000
14	A	3	ILE	0	-0.016	-0.013	6.401	-0.198	-0.198	0.000	0.000	0.000	0.000
15	A	4	HIS	1	0.812	0.874	4.644	1.320	1.325	-0.001	-0.016	0.012	0.000
16	A	5	ARG	1	0.792	0.879	2.580	-3.119	-1.588	0.394	-0.832	-1.093	0.002
17	A	6	CYS	0	-0.077	-0.040	2.928	-3.401	-1.526	0.284	-0.910	-1.250	-0.009
18	A	7	ARG	1	0.908	0.933	5.268	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	8	PHE	0	-0.063	-0.032	5.576	0.100	0.100	0.000	0.000	0.000	0.000
20	A	9	VAL	0	0.039	0.025	8.469	0.038	0.038	0.000	0.000	0.000	0.000
21	A	10	ARG	1	0.905	0.952	9.691	0.471	0.471	0.000	0.000	0.000	0.000
22	A	11	TYR	0	0.069	0.038	14.012	0.013	0.013	0.000	0.000	0.000	0.000
23	A	12	PRO	0	0.031	0.026	16.665	0.019	0.019	0.000	0.000	0.000	0.000
24	A	13	ALA	0	0.007	0.008	19.516	0.010	0.010	0.000	0.000	0.000	0.000
25	A	14	SER	0	0.015	0.008	21.580	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	15	ALA	0	0.025	0.013	25.315	0.008	0.008	0.000	0.000	0.000	0.000
27	A	16	ILE	0	-0.031	-0.016	27.717	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	17	ASN	0	0.027	0.016	30.257	0.005	0.005	0.000	0.000	0.000	0.000
29	A	18	ALA	0	0.021	0.017	33.674	0.002	0.002	0.000	0.000	0.000	0.000
30	A	19	VAL	0	0.008	0.001	33.508	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	20	ALA	0	-0.003	0.005	36.132	0.001	0.001	0.000	0.000	0.000	0.000
32	A	21	PHE	0	-0.009	-0.008	36.416	0.000	0.000	0.000	0.000	0.000	0.000
33	A	22	THR	0	0.005	0.000	40.184	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	23	HIS	0	0.065	0.052	42.591	0.000	0.000	0.000	0.000	0.000	0.000
35	A	24	SER	0	0.030	0.015	43.221	0.001	0.001	0.000	0.000	0.000	0.000
36	A	25	ALA	0	0.031	0.004	44.644	0.003	0.003	0.000	0.000	0.000	0.000
37	A	26	LEU	0	-0.067	-0.017	44.730	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	27	PRO	0	0.034	0.015	48.237	0.001	0.001	0.000	0.000	0.000	0.000
39	A	28	VAL	0	0.049	0.033	50.302	0.001	0.001	0.000	0.000	0.000	0.000
40	A	29	VAL	0	-0.013	0.004	50.285	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	30	SER	0	0.057	0.022	51.383	0.002	0.002	0.000	0.000	0.000	0.000
42	A	31	SER	0	0.025	-0.016	50.829	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	32	SER	0	0.018	0.029	51.810	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	33	LYS	1	0.983	0.973	54.003	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	34	LYS	1	1.016	1.016	45.655	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	35	TYR	0	-0.035	-0.016	49.418	0.000	0.000	0.000	0.000	0.000	0.000
47	A	36	LEU	0	-0.001	-0.001	50.714	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	37	GLN	0	0.015	-0.008	47.610	0.000	0.000	0.000	0.000	0.000	0.000
49	A	38	LYS	1	0.896	0.948	45.787	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	39	ASN	0	0.010	-0.005	44.957	0.001	0.001	0.000	0.000	0.000	0.000
51	A	40	ILE	0	0.029	0.042	44.979	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	41	GLN	0	0.002	0.005	40.735	0.003	0.003	0.000	0.000	0.000	0.000
53	A	42	VAL	0	0.007	0.011	39.582	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	43	ARG	1	0.809	0.882	36.073	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	44	LEU	0	-0.029	-0.003	32.674	0.001	0.001	0.000	0.000	0.000	0.000
56	A	45	ALA	0	0.007	0.014	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	46	ILE	0	0.006	-0.009	29.759	0.003	0.003	0.000	0.000	0.000	0.000
58	A	47	GLY	0	0.021	0.015	32.344	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	48	ARG	1	0.792	0.876	25.563	0.017	0.017	0.000	0.000	0.000	0.000
60	A	49	ALA	0	0.032	0.011	29.031	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	50	ASN	0	0.004	0.004	25.930	0.004	0.004	0.000	0.000	0.000	0.000
62	A	51	GLY	0	0.032	0.002	29.593	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	52	ASP	-1	-0.835	-0.923	27.284	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	53	ILE	0	-0.005	-0.003	30.836	0.006	0.006	0.000	0.000	0.000	0.000
65	A	54	GLU	-1	-0.837	-0.903	27.100	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	55	ILE	0	0.003	0.004	31.468	0.005	0.005	0.000	0.000	0.000	0.000
67	A	56	TRP	0	0.009	-0.019	25.673	0.005	0.005	0.000	0.000	0.000	0.000
68	A	57	ASN	0	-0.005	-0.005	32.424	0.002	0.002	0.000	0.000	0.000	0.000
69	A	58	PRO	0	0.041	0.008	32.995	0.004	0.004	0.000	0.000	0.000	0.000
70	A	59	LEU	0	-0.013	-0.011	32.118	0.005	0.005	0.000	0.000	0.000	0.000
71	A	60	ASN	0	-0.033	-0.032	34.936	0.003	0.003	0.000	0.000	0.000	0.000
72	A	61	GLY	0	0.013	0.016	33.595	0.004	0.004	0.000	0.000	0.000	0.000
73	A	62	GLY	0	-0.009	-0.001	30.374	0.007	0.007	0.000	0.000	0.000	0.000
74	A	63	TRP	0	-0.043	-0.027	29.003	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	64	TYR	0	0.039	0.017	27.563	0.004	0.004	0.000	0.000	0.000	0.000
76	A	65	GLN	0	0.021	0.019	25.584	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	66	GLU	-1	-0.831	-0.890	28.311	0.003	0.003	0.000	0.000	0.000	0.000
78	A	67	VAL	0	0.006	0.000	30.442	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	68	ILE	0	-0.009	-0.001	25.986	0.004	0.004	0.000	0.000	0.000	0.000
80	A	69	ILE	0	-0.034	-0.015	30.371	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	70	PRO	0	-0.031	0.002	30.196	0.001	0.001	0.000	0.000	0.000	0.000
82	A	71	GLY	0	0.043	0.017	30.470	0.004	0.004	0.000	0.000	0.000	0.000
83	A	72	GLY	0	0.009	-0.018	31.251	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	73	LYS	1	0.967	0.990	29.567	0.093	0.093	0.000	0.000	0.000	0.000
85	A	74	ASP	-1	-0.925	-0.955	32.061	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.844	0.940	33.291	0.056	0.056	0.000	0.000	0.000	0.000
87	A	76	SER	0	0.016	0.006	32.885	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	77	VAL	0	-0.046	-0.013	33.971	0.002	0.002	0.000	0.000	0.000	0.000
89	A	78	ASP	-1	-0.913	-0.978	35.047	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	79	GLY	0	0.035	0.026	37.673	0.004	0.004	0.000	0.000	0.000	0.000
91	A	80	LEU	0	-0.047	-0.039	35.895	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	81	VAL	0	-0.004	0.005	40.400	0.003	0.003	0.000	0.000	0.000	0.000
93	A	82	TRP	0	0.008	0.000	38.594	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	83	VAL	0	-0.038	-0.023	44.283	0.001	0.001	0.000	0.000	0.000	0.000
95	A	84	THR	0	-0.031	-0.035	45.989	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	85	ASP	-1	-0.950	-0.950	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	86	PRO	0	-0.029	-0.037	51.741	0.001	0.001	0.000	0.000	0.000	0.000
98	A	87	ASP	-1	-0.840	-0.915	52.037	0.009	0.009	0.000	0.000	0.000	0.000
99	A	88	GLU	-1	-0.949	-0.974	54.522	0.000	0.000	0.000	0.000	0.000	0.000
100	A	89	GLU	-1	-0.975	-0.979	57.204	0.008	0.008	0.000	0.000	0.000	0.000
101	A	90	MET	0	-0.042	-0.021	58.223	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	91	ALA	0	0.052	0.021	61.132	0.001	0.001	0.000	0.000	0.000	0.000
103	A	92	ASP	-1	-0.901	-0.952	61.213	0.004	0.004	0.000	0.000	0.000	0.000
104	A	93	GLY	0	0.041	0.018	62.023	0.001	0.001	0.000	0.000	0.000	0.000
105	A	94	LYS	1	0.833	0.925	56.636	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	95	ILE	0	0.006	0.004	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	96	ILE	0	-0.010	0.000	52.877	0.000	0.000	0.000	0.000	0.000	0.000
108	A	97	HIS	0	-0.091	-0.057	49.338	0.001	0.001	0.000	0.000	0.000	0.000
109	A	98	GLY	0	0.087	0.052	50.757	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	99	LYS	1	0.915	0.955	48.050	0.007	0.007	0.000	0.000	0.000	0.000
111	A	100	SER	0	-0.043	-0.017	44.314	0.001	0.001	0.000	0.000	0.000	0.000
112	A	101	ARG	1	0.743	0.841	45.187	0.009	0.009	0.000	0.000	0.000	0.000
113	A	102	LEU	0	0.017	0.009	38.253	0.002	0.002	0.000	0.000	0.000	0.000
114	A	103	PHE	0	0.021	0.000	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	104	SER	0	0.016	0.012	39.184	0.001	0.001	0.000	0.000	0.000	0.000
116	A	105	ILE	0	0.002	0.014	40.816	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	106	GLY	0	0.079	0.028	38.790	0.000	0.000	0.000	0.000	0.000	0.000
118	A	107	TYR	0	-0.042	-0.014	35.985	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	108	THR	0	0.064	0.040	40.811	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	109	THR	0	0.005	0.010	43.427	0.002	0.002	0.000	0.000	0.000	0.000
121	A	110	THR	0	-0.012	-0.017	44.019	0.001	0.001	0.000	0.000	0.000	0.000
122	A	111	ILE	0	-0.018	0.007	44.271	0.000	0.000	0.000	0.000	0.000	0.000
123	A	112	THR	0	-0.037	-0.034	40.969	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	113	GLU	-1	-0.810	-0.878	43.218	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	114	TRP	0	-0.026	-0.040	37.403	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	115	ASP	-1	-0.876	-0.948	41.260	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	116	LEU	0	0.002	-0.021	38.657	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	117	GLU	-1	-0.859	-0.913	39.204	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	118	LYS	1	0.876	0.959	40.109	0.026	0.026	0.000	0.000	0.000	0.000
130	A	119	ALA	0	-0.048	-0.014	35.037	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	120	ARG	1	0.847	0.908	36.120	0.039	0.039	0.000	0.000	0.000	0.000
132	A	121	ALA	0	0.009	0.007	38.398	0.003	0.003	0.000	0.000	0.000	0.000
133	A	122	LYS	1	0.939	0.972	40.894	0.016	0.016	0.000	0.000	0.000	0.000
134	A	123	LYS	1	0.856	0.914	44.398	0.020	0.020	0.000	0.000	0.000	0.000
135	A	124	HIS	0	0.035	0.032	41.056	0.002	0.002	0.000	0.000	0.000	0.000
136	A	125	ALA	0	-0.010	0.004	46.278	0.000	0.000	0.000	0.000	0.000	0.000
137	A	126	SER	0	0.019	0.019	48.227	0.000	0.000	0.000	0.000	0.000	0.000
138	A	127	GLY	0	0.047	0.012	50.029	0.001	0.001	0.000	0.000	0.000	0.000
139	A	128	GLN	0	-0.065	-0.023	52.323	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	129	HIS	0	-0.050	-0.002	49.470	0.002	0.002	0.000	0.000	0.000	0.000
141	A	130	GLY	0	0.084	0.051	50.445	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	131	GLU	-1	-0.927	-0.968	44.252	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	132	ILE	0	-0.050	-0.029	45.671	0.002	0.002	0.000	0.000	0.000	0.000
144	A	133	TRP	0	0.003	-0.015	43.319	0.000	0.000	0.000	0.000	0.000	0.000
145	A	134	CYS	0	-0.048	0.007	43.968	0.002	0.002	0.000	0.000	0.000	0.000
146	A	135	PHE	0	0.000	-0.012	42.914	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	136	GLY	0	0.016	0.016	46.481	0.001	0.001	0.000	0.000	0.000	0.000
148	A	137	VAL	0	-0.020	-0.005	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	138	GLN	0	-0.011	-0.007	50.800	0.001	0.001	0.000	0.000	0.000	0.000
150	A	139	PRO	0	0.010	0.028	53.616	0.000	0.000	0.000	0.000	0.000	0.000
151	A	140	LEU	0	0.032	0.028	54.708	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	141	PRO	0	-0.033	-0.023	57.366	0.001	0.001	0.000	0.000	0.000	0.000
153	A	142	HIS	0	0.077	0.050	60.567	0.000	0.000	0.000	0.000	0.000	0.000
154	A	143	LYS	1	0.834	0.904	63.371	0.000	0.000	0.000	0.000	0.000	0.000
155	A	144	ALA	0	0.014	0.019	66.115	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	145	ASN	0	0.024	0.000	67.241	0.000	0.000	0.000	0.000	0.000	0.000
157	A	146	ALA	0	0.040	0.033	66.592	0.000	0.000	0.000	0.000	0.000	0.000
158	A	147	ALA	0	0.046	0.014	63.489	0.000	0.000	0.000	0.000	0.000	0.000
159	A	148	ALA	0	-0.031	-0.021	61.516	0.000	0.000	0.000	0.000	0.000	0.000
160	A	149	ALA	0	0.016	-0.001	58.049	0.000	0.000	0.000	0.000	0.000	0.000
161	A	150	GLN	0	0.084	0.038	57.158	0.000	0.000	0.000	0.000	0.000	0.000
162	A	151	ASN	0	0.030	0.014	58.523	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	152	ARG	1	0.885	0.950	52.585	0.000	0.000	0.000	0.000	0.000	0.000
164	A	153	LYS	1	0.905	0.950	55.018	0.005	0.005	0.000	0.000	0.000	0.000
165	A	154	LEU	0	-0.004	0.005	48.384	0.001	0.001	0.000	0.000	0.000	0.000
166	A	155	VAL	0	0.011	0.008	51.682	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	156	ALA	0	0.026	-0.001	49.218	0.001	0.001	0.000	0.000	0.000	0.000
168	A	157	GLY	0	0.012	0.009	49.301	0.000	0.000	0.000	0.000	0.000	0.000
169	A	158	THR	0	-0.044	-0.051	48.537	0.000	0.000	0.000	0.000	0.000	0.000
170	A	159	VAL	0	0.037	0.009	46.433	0.002	0.002	0.000	0.000	0.000	0.000
171	A	160	ASP	-1	-0.850	-0.913	48.759	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	161	GLY	0	0.011	0.009	51.924	0.001	0.001	0.000	0.000	0.000	0.000
173	A	162	ASN	0	0.007	-0.005	53.243	0.001	0.001	0.000	0.000	0.000	0.000
174	A	163	LEU	0	0.036	0.024	53.236	0.000	0.000	0.000	0.000	0.000	0.000
175	A	164	VAL	0	-0.033	-0.010	52.149	0.000	0.000	0.000	0.000	0.000	0.000
176	A	165	LEU	0	-0.007	-0.004	53.923	0.001	0.001	0.000	0.000	0.000	0.000
177	A	166	TYR	0	0.007	-0.042	50.922	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	167	SER	0	-0.070	-0.028	53.963	0.002	0.002	0.000	0.000	0.000	0.000
179	A	168	ILE	0	-0.015	-0.021	50.295	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	169	GLU	-1	-0.907	-0.947	53.376	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	170	ASP	-1	-0.878	-0.944	55.964	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	171	GLY	0	-0.043	-0.004	52.372	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	172	ASP	-1	-0.797	-0.879	51.600	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	173	LEU	0	-0.044	-0.026	47.458	0.001	0.001	0.000	0.000	0.000	0.000
185	A	174	LYS	1	0.952	0.977	51.563	0.012	0.012	0.000	0.000	0.000	0.000
186	A	175	PHE	0	0.022	0.005	53.329	0.001	0.001	0.000	0.000	0.000	0.000
187	A	176	GLN	0	-0.008	-0.001	54.630	0.000	0.000	0.000	0.000	0.000	0.000
188	A	177	LYS	1	0.969	0.973	57.489	0.007	0.007	0.000	0.000	0.000	0.000
189	A	178	THR	0	-0.003	0.004	57.553	0.000	0.000	0.000	0.000	0.000	0.000
190	A	179	LEU	0	-0.055	-0.030	57.469	0.000	0.000	0.000	0.000	0.000	0.000
191	A	180	THR	0	0.017	0.011	57.880	0.000	0.000	0.000	0.000	0.000	0.000
192	A	181	ARG	1	0.971	0.980	58.152	0.012	0.012	0.000	0.000	0.000	0.000
193	A	182	THR	0	-0.022	0.018	55.819	0.001	0.001	0.000	0.000	0.000	0.000
194	A	183	PRO	0	0.031	0.018	58.899	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	184	SER	0	-0.015	-0.001	57.079	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	185	LYS	1	1.016	0.992	54.845	0.015	0.015	0.000	0.000	0.000	0.000
197	A	186	LYS	1	0.970	0.986	52.289	0.013	0.013	0.000	0.000	0.000	0.000
198	A	187	THR	0	-0.057	-0.025	51.702	0.001	0.001	0.000	0.000	0.000	0.000
199	A	188	LYS	1	0.921	0.977	46.610	0.013	0.013	0.000	0.000	0.000	0.000
200	A	189	PHE	0	-0.044	-0.021	50.158	0.002	0.002	0.000	0.000	0.000	0.000
201	A	190	VAL	0	0.003	-0.010	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	191	SER	0	-0.022	0.004	45.160	0.001	0.001	0.000	0.000	0.000	0.000
203	A	192	ILE	0	0.000	0.002	47.031	0.000	0.000	0.000	0.000	0.000	0.000
204	A	193	ALA	0	-0.030	-0.013	48.218	0.001	0.001	0.000	0.000	0.000	0.000
205	A	194	PHE	0	0.002	0.004	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	195	GLN	0	0.017	0.017	53.602	0.000	0.000	0.000	0.000	0.000	0.000
207	A	196	SER	0	-0.015	-0.015	56.120	0.001	0.001	0.000	0.000	0.000	0.000
208	A	197	HIS	0	-0.044	-0.046	57.386	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	198	ASN	0	0.050	0.013	58.717	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	199	ILE	0	0.022	0.051	58.543	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	200	VAL	0	-0.014	-0.003	53.814	0.001	0.001	0.000	0.000	0.000	0.000
212	A	201	ILE	0	0.012	-0.006	53.014	0.000	0.000	0.000	0.000	0.000	0.000
213	A	202	VAL	0	0.019	-0.005	51.654	0.000	0.000	0.000	0.000	0.000	0.000
214	A	203	GLY	0	0.038	0.019	49.630	0.001	0.001	0.000	0.000	0.000	0.000
215	A	204	CYS	0	-0.022	-0.003	49.814	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	205	SER	0	0.031	0.007	48.299	0.001	0.001	0.000	0.000	0.000	0.000
217	A	206	ASN	0	-0.003	0.004	49.698	0.000	0.000	0.000	0.000	0.000	0.000
218	A	207	SER	0	0.025	0.010	51.776	0.000	0.000	0.000	0.000	0.000	0.000
219	A	208	THR	0	-0.011	-0.006	53.215	0.001	0.001	0.000	0.000	0.000	0.000
220	A	209	ILE	0	0.007	-0.001	51.972	0.000	0.000	0.000	0.000	0.000	0.000
221	A	210	CYS	0	-0.041	-0.004	54.661	0.000	0.000	0.000	0.000	0.000	0.000
222	A	211	ALA	0	0.044	0.025	56.213	0.000	0.000	0.000	0.000	0.000	0.000
223	A	212	TYR	0	0.009	-0.006	56.711	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	213	ASP	-1	-0.763	-0.849	59.666	0.000	0.000	0.000	0.000	0.000	0.000
225	A	214	VAL	0	-0.019	-0.031	57.586	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	215	ARG	1	0.788	0.869	60.285	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	216	THR	0	-0.031	-0.020	63.558	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	217	GLY	0	0.016	0.019	61.261	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	218	THR	0	0.006	-0.004	62.289	0.000	0.000	0.000	0.000	0.000	0.000
230	A	219	MET	0	-0.020	-0.010	60.563	0.000	0.000	0.000	0.000	0.000	0.000
231	A	220	LEU	0	-0.027	-0.011	62.393	0.000	0.000	0.000	0.000	0.000	0.000
232	A	221	ARG	1	0.937	0.966	61.481	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	222	GLN	0	0.028	0.010	59.182	0.000	0.000	0.000	0.000	0.000	0.000
234	A	223	MET	0	-0.053	-0.007	57.000	0.001	0.001	0.000	0.000	0.000	0.000
235	A	224	THR	0	0.020	0.000	57.190	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	225	LEU	0	-0.016	-0.010	51.180	0.001	0.001	0.000	0.000	0.000	0.000
237	A	226	GLY	0	0.012	-0.013	54.432	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	227	THR	0	-0.015	-0.025	55.027	0.000	0.000	0.000	0.000	0.000	0.000
239	A	228	ASP	-1	-0.895	-0.922	57.093	0.009	0.009	0.000	0.000	0.000	0.000
240	A	229	LEU	0	-0.020	-0.016	54.885	0.001	0.001	0.000	0.000	0.000	0.000
241	A	230	THR	0	-0.021	0.005	50.872	0.001	0.001	0.000	0.000	0.000	0.000
242	A	231	GLY	0	0.061	0.033	50.667	0.001	0.001	0.000	0.000	0.000	0.000
243	A	232	GLY	0	0.020	0.021	51.560	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	233	SER	0	-0.009	0.009	50.673	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	234	LYS	1	0.990	0.985	53.506	0.003	0.003	0.000	0.000	0.000	0.000
246	A	235	ASN	0	-0.045	-0.030	49.217	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	236	ILE	0	-0.020	0.001	48.561	0.000	0.000	0.000	0.000	0.000	0.000
248	A	237	ILE	0	-0.010	-0.005	44.343	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	238	VAL	0	0.012	0.008	46.420	0.002	0.002	0.000	0.000	0.000	0.000
250	A	239	TRP	0	0.011	-0.006	42.041	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	240	ALA	0	-0.013	-0.001	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	241	VAL	0	0.030	0.011	45.208	0.001	0.001	0.000	0.000	0.000	0.000
253	A	242	LYS	1	0.896	0.943	43.849	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	243	CYS	0	-0.003	0.020	48.803	0.000	0.000	0.000	0.000	0.000	0.000
255	A	244	LEU	0	0.006	0.006	50.187	0.001	0.001	0.000	0.000	0.000	0.000
256	A	245	PRO	0	0.029	0.012	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	246	ASN	0	-0.030	-0.005	54.554	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	247	GLY	0	0.001	-0.001	56.150	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	248	ASP	-1	-0.809	-0.883	55.282	0.013	0.013	0.000	0.000	0.000	0.000
260	A	249	ILE	0	-0.024	-0.009	52.416	0.000	0.000	0.000	0.000	0.000	0.000
261	A	250	VAL	0	-0.007	-0.001	47.607	0.001	0.001	0.000	0.000	0.000	0.000
262	A	251	SER	0	0.049	0.025	48.527	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	252	GLY	0	-0.020	-0.015	44.950	0.002	0.002	0.000	0.000	0.000	0.000
264	A	253	ASP	-1	-0.786	-0.871	45.878	0.008	0.008	0.000	0.000	0.000	0.000
265	A	254	SER	0	0.047	0.010	43.328	0.002	0.002	0.000	0.000	0.000	0.000
266	A	255	THR	0	-0.064	-0.052	43.650	0.000	0.000	0.000	0.000	0.000	0.000
267	A	256	GLY	0	0.013	0.017	42.972	0.002	0.002	0.000	0.000	0.000	0.000
268	A	257	GLN	0	-0.015	-0.016	43.812	0.002	0.002	0.000	0.000	0.000	0.000
269	A	258	VAL	0	-0.011	-0.011	44.714	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	259	CYS	0	-0.065	-0.023	47.454	0.001	0.001	0.000	0.000	0.000	0.000
271	A	260	ILE	0	0.009	0.003	50.331	0.000	0.000	0.000	0.000	0.000	0.000
272	A	261	TRP	0	0.004	-0.028	52.479	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	262	ASP	-1	-0.765	-0.874	56.395	0.012	0.012	0.000	0.000	0.000	0.000
274	A	263	GLY	0	0.009	-0.011	58.825	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	264	LYS	1	0.919	0.960	59.518	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	265	THR	0	-0.042	-0.025	63.103	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	266	TYR	0	-0.090	-0.067	59.261	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	267	THR	0	0.017	0.002	60.922	0.000	0.000	0.000	0.000	0.000	0.000
279	A	268	GLN	0	0.021	-0.001	54.871	0.001	0.001	0.000	0.000	0.000	0.000
280	A	269	ALA	0	0.048	0.040	57.278	0.000	0.000	0.000	0.000	0.000	0.000
281	A	270	GLN	0	-0.053	-0.054	52.605	0.001	0.001	0.000	0.000	0.000	0.000
282	A	271	ARG	1	0.851	0.918	51.903	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	272	ILE	0	-0.020	0.001	46.858	0.002	0.002	0.000	0.000	0.000	0.000
284	A	273	GLN	0	0.036	0.022	44.538	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	274	SER	0	-0.045	-0.022	42.850	0.003	0.003	0.000	0.000	0.000	0.000
286	A	275	HIS	1	0.748	0.838	38.127	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	276	THR	0	-0.005	-0.011	38.194	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	277	GLN	0	0.015	0.004	35.385	0.002	0.002	0.000	0.000	0.000	0.000
289	A	278	ASP	-1	-0.785	-0.889	39.381	0.005	0.005	0.000	0.000	0.000	0.000
290	A	279	VAL	0	-0.068	-0.027	39.353	0.003	0.003	0.000	0.000	0.000	0.000
291	A	280	LEU	0	-0.016	-0.015	35.725	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	281	CYS	0	-0.055	0.006	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	282	LEU	0	0.023	-0.006	40.405	0.003	0.003	0.000	0.000	0.000	0.000
294	A	283	SER	0	-0.053	-0.032	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	284	VAL	0	0.038	0.017	42.650	0.002	0.002	0.000	0.000	0.000	0.000
296	A	285	SER	0	-0.057	-0.016	45.123	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	286	ALA	0	0.020	-0.014	45.989	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	287	ASP	-1	-0.867	-0.899	48.550	0.028	0.028	0.000	0.000	0.000	0.000
299	A	288	GLY	0	-0.015	-0.014	49.778	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	289	SER	0	-0.042	-0.040	49.074	0.001	0.001	0.000	0.000	0.000	0.000
301	A	290	LYS	1	0.912	0.954	43.874	-0.038	-0.038	0.000	0.000	0.000	0.000
302	A	291	ILE	0	0.010	0.023	44.797	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	292	ILE	0	-0.039	-0.021	38.475	0.003	0.003	0.000	0.000	0.000	0.000
304	A	293	SER	0	0.055	0.059	40.499	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	294	GLY	0	0.032	-0.003	36.981	0.005	0.005	0.000	0.000	0.000	0.000
306	A	295	GLY	0	0.058	0.034	36.348	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	296	MET	0	0.020	0.005	34.347	0.001	0.001	0.000	0.000	0.000	0.000
308	A	297	ASP	-1	-0.760	-0.862	33.985	0.030	0.030	0.000	0.000	0.000	0.000
309	A	298	ARG	1	0.878	0.937	26.795	-0.039	-0.039	0.000	0.000	0.000	0.000
310	A	299	ARG	1	0.828	0.941	32.059	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	300	THR	0	0.016	-0.004	34.086	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	301	ALA	0	-0.063	-0.030	36.204	0.004	0.004	0.000	0.000	0.000	0.000
313	A	302	VAL	0	0.028	0.011	39.238	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	303	TYR	0	-0.014	-0.016	41.912	0.001	0.001	0.000	0.000	0.000	0.000
315	A	304	GLU	-1	-0.865	-0.941	45.721	0.042	0.042	0.000	0.000	0.000	0.000
316	A	305	PRO	0	0.006	0.003	48.436	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	306	MET	0	-0.041	-0.022	52.243	0.001	0.001	0.000	0.000	0.000	0.000
318	A	307	ALA	0	0.043	0.017	53.705	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	308	GLY	0	-0.002	0.004	55.669	0.000	0.000	0.000	0.000	0.000	0.000
320	A	309	GLN	0	-0.018	-0.017	57.590	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	310	SER	0	0.024	0.012	57.807	0.001	0.001	0.000	0.000	0.000	0.000
322	A	311	GLY	0	0.031	0.015	57.074	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	312	ARG	1	0.939	0.986	55.188	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	313	TRP	0	0.012	0.008	48.706	0.002	0.002	0.000	0.000	0.000	0.000
325	A	314	SER	0	0.003	0.011	49.292	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	315	LYS	1	0.820	0.906	40.951	-0.036	-0.036	0.000	0.000	0.000	0.000
327	A	316	VAL	0	0.008	0.021	42.931	0.001	0.001	0.000	0.000	0.000	0.000
328	A	317	PHE	0	-0.001	-0.008	36.261	0.004	0.004	0.000	0.000	0.000	0.000
329	A	318	HIS	0	0.044	0.010	36.468	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	319	ARG	1	0.815	0.880	28.704	-0.096	-0.096	0.000	0.000	0.000	0.000
331	A	320	ARG	1	0.884	0.962	25.407	-0.084	-0.084	0.000	0.000	0.000	0.000
332	A	321	TYR	0	0.001	-0.001	29.118	0.009	0.009	0.000	0.000	0.000	0.000
333	A	322	HIS	0	0.056	0.066	27.226	0.007	0.007	0.000	0.000	0.000	0.000
334	A	323	GLN	0	0.002	-0.026	22.197	0.000	0.000	0.000	0.000	0.000	0.000
335	A	324	HIS	0	-0.022	-0.027	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	325	ASP	-1	-0.833	-0.900	28.175	0.008	0.008	0.000	0.000	0.000	0.000
337	A	326	VAL	0	-0.034	-0.021	31.009	0.001	0.001	0.000	0.000	0.000	0.000
338	A	327	LYS	1	0.911	0.948	31.760	0.011	0.011	0.000	0.000	0.000	0.000
339	A	328	ALA	0	0.018	0.010	34.450	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	329	MET	0	-0.029	-0.031	34.933	0.005	0.005	0.000	0.000	0.000	0.000
341	A	330	ALA	0	-0.021	0.011	37.129	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	331	SER	0	0.004	0.002	38.178	0.003	0.003	0.000	0.000	0.000	0.000
343	A	332	PHE	0	-0.009	0.002	39.455	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	333	GLU	-1	-0.863	-0.914	41.215	0.033	0.033	0.000	0.000	0.000	0.000
345	A	334	GLY	0	0.084	0.030	43.376	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	335	LYS	1	0.867	0.938	42.582	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	336	GLY	0	0.025	0.025	42.689	0.002	0.002	0.000	0.000	0.000	0.000
348	A	337	MET	0	-0.033	0.023	35.830	0.003	0.003	0.000	0.000	0.000	0.000
349	A	338	SER	0	0.025	-0.006	39.790	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	339	VAL	0	-0.028	0.002	36.003	0.004	0.004	0.000	0.000	0.000	0.000
351	A	340	VAL	0	0.042	0.020	36.683	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	341	VAL	0	-0.037	-0.009	32.045	0.005	0.005	0.000	0.000	0.000	0.000
353	A	342	SER	0	0.003	-0.034	31.746	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	343	GLY	0	0.022	-0.008	30.115	0.003	0.003	0.000	0.000	0.000	0.000
355	A	344	GLY	0	0.074	0.034	29.242	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	345	SER	0	-0.012	-0.024	27.120	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	346	ASP	-1	-0.839	-0.898	23.766	0.036	0.036	0.000	0.000	0.000	0.000
358	A	347	ALA	0	-0.033	-0.008	22.972	0.003	0.003	0.000	0.000	0.000	0.000
359	A	348	SER	0	0.038	0.013	22.608	0.001	0.001	0.000	0.000	0.000	0.000
360	A	349	PRO	0	-0.006	0.009	24.950	0.001	0.001	0.000	0.000	0.000	0.000
361	A	350	ILE	0	-0.013	0.000	27.029	0.011	0.011	0.000	0.000	0.000	0.000
362	A	351	VAL	0	-0.016	-0.003	29.468	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	352	LEU	0	0.014	-0.003	32.141	0.009	0.009	0.000	0.000	0.000	0.000
364	A	353	PRO	0	0.018	0.009	34.302	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	354	LEU	0	0.047	-0.007	37.258	0.001	0.001	0.000	0.000	0.000	0.000
366	A	355	ARG	1	0.856	0.902	40.646	-0.047	-0.047	0.000	0.000	0.000	0.000
367	A	356	ALA	0	0.002	0.006	38.442	0.001	0.001	0.000	0.000	0.000	0.000
368	A	357	LEU	0	-0.009	0.004	37.715	0.005	0.005	0.000	0.000	0.000	0.000
369	A	358	GLY	0	0.033	0.014	35.675	0.000	0.000	0.000	0.000	0.000	0.000
370	A	359	LYS	1	0.907	0.948	36.049	-0.072	-0.072	0.000	0.000	0.000	0.000
371	A	360	GLU	-1	-0.780	-0.857	29.376	0.122	0.122	0.000	0.000	0.000	0.000
372	A	361	PHE	0	0.015	0.016	31.320	0.005	0.005	0.000	0.000	0.000	0.000
373	A	362	HIS	0	-0.059	-0.016	27.467	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	363	ARG	1	0.955	0.982	25.090	-0.083	-0.083	0.000	0.000	0.000	0.000
375	A	364	THR	0	0.009	0.003	23.521	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	365	LEU	0	-0.067	-0.025	24.331	0.011	0.011	0.000	0.000	0.000	0.000
377	A	366	PRO	0	-0.008	-0.018	20.533	0.002	0.002	0.000	0.000	0.000	0.000
378	A	367	HIS	0	0.040	0.022	16.503	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	368	LEU	0	-0.080	-0.039	15.371	-0.020	-0.020	0.000	0.000	0.000	0.000
380	A	369	PRO	0	0.001	0.010	19.674	0.015	0.015	0.000	0.000	0.000	0.000
381	A	370	GLN	0	0.008	-0.001	20.990	0.008	0.008	0.000	0.000	0.000	0.000
382	A	371	HIS	0	-0.104	-0.128	22.048	0.007	0.007	0.000	0.000	0.000	0.000
383	A	372	PRO	0	0.080	0.033	17.786	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	373	THR	0	-0.086	-0.045	17.950	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	374	VAL	0	-0.007	-0.005	13.803	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	375	LEU	0	-0.038	-0.014	16.851	0.030	0.030	0.000	0.000	0.000	0.000
387	A	376	SER	0	0.005	-0.020	15.183	-0.040	-0.040	0.000	0.000	0.000	0.000
388	A	377	ALA	0	0.004	0.028	16.958	0.039	0.039	0.000	0.000	0.000	0.000
389	A	378	PRO	0	0.003	-0.003	16.838	-0.039	-0.039	0.000	0.000	0.000	0.000
390	A	379	LYS	1	0.969	0.982	17.316	0.121	0.121	0.000	0.000	0.000	0.000
391	A	380	ALA	0	0.005	0.019	18.647	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	381	ARG	1	0.771	0.880	10.531	0.542	0.542	0.000	0.000	0.000	0.000
393	A	382	TYR	0	-0.006	-0.005	13.645	-0.098	-0.098	0.000	0.000	0.000	0.000
394	A	383	ILE	0	0.005	-0.003	9.837	0.014	0.014	0.000	0.000	0.000	0.000
395	A	384	LEU	0	-0.016	-0.002	14.140	-0.017	-0.017	0.000	0.000	0.000	0.000
396	A	385	SER	0	-0.012	-0.016	15.305	0.017	0.017	0.000	0.000	0.000	0.000
397	A	386	TRP	0	0.034	0.007	17.198	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	387	TRP	0	0.023	-0.003	15.530	0.000	0.000	0.000	0.000	0.000	0.000
399	A	388	GLU	-1	-0.901	-0.940	21.972	-0.124	-0.124	0.000	0.000	0.000	0.000
400	A	389	ASN	0	-0.030	-0.039	25.303	0.006	0.006	0.000	0.000	0.000	0.000
401	A	390	GLU	-1	-0.763	-0.857	20.666	-0.220	-0.220	0.000	0.000	0.000	0.000
402	A	391	ILE	0	0.008	-0.007	20.392	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	392	ARG	1	0.811	0.913	15.904	0.269	0.269	0.000	0.000	0.000	0.000
404	A	393	ILE	0	0.044	0.020	16.399	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	394	TRP	0	-0.028	-0.022	11.474	-0.021	-0.021	0.000	0.000	0.000	0.000
406	A	395	HIS	0	-0.016	-0.005	13.185	0.046	0.046	0.000	0.000	0.000	0.000
407	A	396	LEU	0	-0.028	-0.021	7.859	-0.147	-0.147	0.000	0.000	0.000	0.000
408	A	397	LEU	0	-0.031	-0.003	10.280	0.117	0.117	0.000	0.000	0.000	0.000
409	A	398	ASN	0	0.049	0.029	10.612	-0.125	-0.125	0.000	0.000	0.000	0.000
410	A	415	LYS	1	0.993	0.981	8.385	0.544	0.544	0.000	0.000	0.000	0.000
411	A	416	ASN	0	0.072	0.041	4.509	-0.406	-0.295	-0.001	-0.006	-0.104	0.000
412	A	417	ARG	1	0.960	0.980	5.323	1.540	1.540	0.000	0.000	0.000	0.000
413	A	418	LYS	1	0.960	0.982	8.931	0.542	0.542	0.000	0.000	0.000	0.000
414	A	419	PHE	0	-0.015	-0.008	12.485	0.010	0.010	0.000	0.000	0.000	0.000
415	A	420	LEU	0	0.027	0.014	14.513	0.023	0.023	0.000	0.000	0.000	0.000
416	A	421	ALA	0	0.040	0.016	17.652	0.037	0.037	0.000	0.000	0.000	0.000
417	A	422	GLN	0	-0.066	-0.052	18.951	-0.018	-0.018	0.000	0.000	0.000	0.000
418	A	423	VAL	0	-0.001	0.008	21.128	0.016	0.016	0.000	0.000	0.000	0.000
419	A	424	LEU	0	0.000	0.009	24.123	0.006	0.006	0.000	0.000	0.000	0.000
420	A	425	ILE	0	-0.017	-0.007	26.502	0.006	0.006	0.000	0.000	0.000	0.000
421	A	426	LYS	1	0.954	0.969	28.965	0.112	0.112	0.000	0.000	0.000	0.000
422	A	427	GLY	0	0.072	0.021	32.151	0.002	0.002	0.000	0.000	0.000	0.000
423	A	428	ALA	0	0.001	0.014	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	429	SER	0	-0.043	-0.028	32.852	0.005	0.005	0.000	0.000	0.000	0.000
425	A	430	HIS	0	-0.038	0.006	27.324	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	431	ILE	0	-0.043	-0.022	24.714	0.005	0.005	0.000	0.000	0.000	0.000
427	A	432	THR	0	-0.040	-0.037	27.088	0.000	0.000	0.000	0.000	0.000	0.000
428	A	433	SER	0	-0.025	-0.010	26.002	0.007	0.007	0.000	0.000	0.000	0.000
429	A	434	ALA	0	-0.013	-0.002	23.125	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	435	SER	0	0.029	0.016	24.201	0.009	0.009	0.000	0.000	0.000	0.000
431	A	436	ILE	0	-0.033	-0.009	20.288	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	437	SER	0	0.008	0.008	23.681	0.005	0.005	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.827	-0.943	21.999	-0.143	-0.143	0.000	0.000	0.000	0.000
434	A	439	ASP	-1	-0.765	-0.862	21.253	-0.188	-0.188	0.000	0.000	0.000	0.000
435	A	440	GLY	0	-0.018	-0.013	21.383	-0.015	-0.015	0.000	0.000	0.000	0.000
436	A	441	THR	0	-0.036	-0.029	22.222	0.000	0.000	0.000	0.000	0.000	0.000
437	A	442	LEU	0	0.004	0.021	25.725	0.009	0.009	0.000	0.000	0.000	0.000
438	A	443	LEU	0	0.000	0.002	22.975	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	444	ALA	0	0.010	0.001	26.241	0.011	0.011	0.000	0.000	0.000	0.000
440	A	445	ALA	0	0.001	-0.008	26.304	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	446	SER	0	-0.027	-0.002	28.050	0.005	0.005	0.000	0.000	0.000	0.000
442	A	447	THR	0	0.054	0.029	29.603	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	448	PRO	0	0.068	0.018	32.254	0.002	0.002	0.000	0.000	0.000	0.000
444	A	449	THR	0	-0.036	-0.013	35.492	0.004	0.004	0.000	0.000	0.000	0.000
445	A	450	ASP	-1	-0.915	-0.943	34.301	-0.075	-0.075	0.000	0.000	0.000	0.000
446	A	451	VAL	0	0.002	-0.003	32.676	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.897	0.952	30.727	0.091	0.091	0.000	0.000	0.000	0.000
448	A	453	VAL	0	0.073	0.023	30.434	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	454	PHE	0	-0.066	-0.041	27.477	0.003	0.003	0.000	0.000	0.000	0.000
450	A	455	HIS	0	0.006	-0.007	28.925	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.051	-0.035	22.290	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	457	ASP	-1	-0.774	-0.897	26.308	-0.181	-0.181	0.000	0.000	0.000	0.000
453	A	458	PRO	0	-0.045	-0.028	21.968	-0.010	-0.010	0.000	0.000	0.000	0.000
454	A	459	ALA	0	0.012	0.012	23.504	-0.018	-0.018	0.000	0.000	0.000	0.000
455	A	460	ALA	0	-0.005	0.015	26.221	0.007	0.007	0.000	0.000	0.000	0.000
456	A	461	ALA	0	0.016	0.014	24.446	-0.013	-0.013	0.000	0.000	0.000	0.000
457	A	462	GLN	0	0.008	-0.004	25.101	0.037	0.037	0.000	0.000	0.000	0.000
458	A	463	ARG	1	1.009	0.988	25.425	0.139	0.139	0.000	0.000	0.000	0.000
459	A	464	ASN	0	-0.012	0.002	23.613	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	465	GLY	0	-0.006	0.000	20.993	-0.021	-0.021	0.000	0.000	0.000	0.000
461	A	466	GLN	0	-0.052	-0.030	20.034	-0.011	-0.011	0.000	0.000	0.000	0.000
462	A	467	LEU	0	0.006	-0.001	21.004	0.013	0.013	0.000	0.000	0.000	0.000
463	A	468	TYR	0	-0.045	-0.020	23.439	0.012	0.012	0.000	0.000	0.000	0.000
464	A	469	ILE	0	-0.054	-0.018	23.647	0.000	0.000	0.000	0.000	0.000	0.000
465	A	470	LYS	1	1.011	1.019	27.636	0.124	0.124	0.000	0.000	0.000	0.000
466	A	471	LYS	1	0.944	0.969	30.903	0.091	0.091	0.000	0.000	0.000	0.000
467	A	472	VAL	0	-0.003	-0.002	32.313	0.003	0.003	0.000	0.000	0.000	0.000
468	A	473	ASN	0	-0.047	-0.030	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	474	MET	0	0.027	0.019	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	475	THR	0	-0.012	0.000	38.251	0.000	0.000	0.000	0.000	0.000	0.000
471	A	476	GLY	0	0.028	-0.008	40.444	0.000	0.000	0.000	0.000	0.000	0.000
472	A	477	THR	0	-0.037	-0.047	41.471	0.000	0.000	0.000	0.000	0.000	0.000
473	A	478	GLY	0	0.030	0.035	40.371	0.002	0.002	0.000	0.000	0.000	0.000
474	A	479	LEU	0	-0.064	-0.023	40.208	0.000	0.000	0.000	0.000	0.000	0.000
475	A	480	GLY	0	-0.013	0.007	36.129	0.001	0.001	0.000	0.000	0.000	0.000
476	A	481	ALA	0	-0.021	-0.028	32.854	0.003	0.003	0.000	0.000	0.000	0.000
477	A	482	THR	0	-0.030	0.000	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	483	ARG	1	1.010	1.071	25.601	0.057	0.057	0.000	0.000	0.000	0.000
479	A	484	VAL	0	-0.008	-0.002	28.063	0.004	0.004	0.000	0.000	0.000	0.000
480	A	485	GLN	0	-0.035	-0.016	25.760	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	486	ILE	0	-0.020	-0.010	26.814	0.007	0.007	0.000	0.000	0.000	0.000
482	A	487	SER	0	-0.032	-0.016	28.455	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	488	PRO	0	0.055	0.016	27.549	-0.008	-0.008	0.000	0.000	0.000	0.000
484	A	489	ASP	-1	-0.797	-0.896	28.395	-0.083	-0.083	0.000	0.000	0.000	0.000
485	A	490	LYS	1	0.806	0.887	27.661	0.134	0.134	0.000	0.000	0.000	0.000
486	A	491	ARG	1	0.827	0.907	30.980	0.063	0.063	0.000	0.000	0.000	0.000
487	A	492	TRP	0	0.013	0.009	33.491	0.006	0.006	0.000	0.000	0.000	0.000
488	A	493	ILE	0	0.016	0.021	31.729	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	494	CYS	0	-0.048	-0.018	32.882	0.007	0.007	0.000	0.000	0.000	0.000
490	A	495	TRP	0	0.041	-0.004	32.642	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	496	ALA	0	0.027	0.023	33.908	0.005	0.005	0.000	0.000	0.000	0.000
492	A	497	GLU	-1	-0.790	-0.879	35.396	-0.046	-0.046	0.000	0.000	0.000	0.000
493	A	498	GLU	-1	-0.770	-0.903	37.454	-0.032	-0.032	0.000	0.000	0.000	0.000
494	A	499	GLY	0	0.057	0.044	35.837	0.004	0.004	0.000	0.000	0.000	0.000
495	A	500	SER	0	0.003	0.004	36.901	0.001	0.001	0.000	0.000	0.000	0.000
496	A	501	LYS	1	0.781	0.880	39.877	0.037	0.037	0.000	0.000	0.000	0.000
497	A	502	VAL	0	0.036	0.030	37.272	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	503	MET	0	-0.017	0.019	38.044	0.004	0.004	0.000	0.000	0.000	0.000
499	A	504	ILE	0	0.016	-0.004	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	505	SER	0	0.023	0.015	37.344	0.004	0.004	0.000	0.000	0.000	0.000
501	A	506	ARG	1	0.911	0.966	37.268	0.063	0.063	0.000	0.000	0.000	0.000
502	A	507	VAL	0	-0.017	-0.020	33.306	0.000	0.000	0.000	0.000	0.000	0.000
503	A	508	HIS	0	-0.038	-0.031	36.516	0.001	0.001	0.000	0.000	0.000	0.000
504	A	509	ALA	0	0.015	0.001	35.009	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	510	THR	0	-0.022	-0.011	36.878	0.006	0.006	0.000	0.000	0.000	0.000
506	A	511	GLU	-1	-0.903	-0.952	36.759	-0.098	-0.098	0.000	0.000	0.000	0.000
507	A	512	SER	0	-0.022	-0.017	38.477	0.005	0.005	0.000	0.000	0.000	0.000
508	A	513	ALA	0	0.032	0.009	38.682	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	514	ASP	-1	-0.917	-0.947	36.571	-0.106	-0.106	0.000	0.000	0.000	0.000
510	A	515	GLY	0	-0.015	0.013	34.107	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	516	ILE	0	-0.032	-0.025	32.382	0.006	0.006	0.000	0.000	0.000	0.000
512	A	517	SER	0	-0.008	-0.002	34.160	-0.006	-0.006	0.000	0.000	0.000	0.000
513	A	518	TYR	0	0.012	0.006	30.223	0.007	0.007	0.000	0.000	0.000	0.000
514	A	519	THR	0	-0.017	-0.009	35.748	0.002	0.002	0.000	0.000	0.000	0.000
515	A	520	VAL	0	0.006	0.000	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	521	SER	0	-0.029	-0.002	38.579	0.002	0.002	0.000	0.000	0.000	0.000
517	A	522	VAL	0	0.039	0.019	40.751	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	523	PRO	0	-0.007	-0.009	40.305	0.001	0.001	0.000	0.000	0.000	0.000
519	A	524	HIS	0	-0.012	0.011	41.739	0.005	0.005	0.000	0.000	0.000	0.000
520	A	525	LYS	1	0.955	0.975	41.969	0.030	0.030	0.000	0.000	0.000	0.000
521	A	526	LEU	0	0.003	-0.016	39.150	0.002	0.002	0.000	0.000	0.000	0.000
522	A	527	HIS	0	-0.010	-0.005	42.678	0.001	0.001	0.000	0.000	0.000	0.000
523	A	528	ARG	1	0.762	0.877	39.342	0.020	0.020	0.000	0.000	0.000	0.000
524	A	529	LEU	0	-0.032	-0.015	43.790	0.001	0.001	0.000	0.000	0.000	0.000
525	A	530	ARG	1	0.965	0.980	45.727	0.013	0.013	0.000	0.000	0.000	0.000
526	A	531	ARG	1	0.918	0.969	42.774	0.006	0.006	0.000	0.000	0.000	0.000
527	A	532	GLN	0	0.042	0.019	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	533	ILE	0	-0.014	0.001	45.493	0.002	0.002	0.000	0.000	0.000	0.000
529	A	534	PRO	0	0.007	0.002	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	535	LYS	1	1.030	1.000	51.797	0.004	0.004	0.000	0.000	0.000	0.000
531	A	536	HIS	0	0.090	0.045	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	537	ILE	0	-0.039	-0.022	47.630	0.001	0.001	0.000	0.000	0.000	0.000
533	A	538	LEU	0	-0.052	-0.033	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	539	LEU	0	0.007	0.000	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	540	GLY	0	0.071	0.041	49.986	0.000	0.000	0.000	0.000	0.000	0.000
536	A	541	GLY	0	-0.053	-0.018	46.266	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	542	LEU	0	-0.006	-0.017	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	543	GLY	0	-0.033	0.007	43.669	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	544	SER	0	-0.073	-0.062	43.997	0.001	0.001	0.000	0.000	0.000	0.000
540	A	545	TYR	0	0.000	-0.029	35.105	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	546	ASP	-1	-0.902	-0.952	38.255	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	547	ARG	1	0.809	0.884	38.724	0.010	0.010	0.000	0.000	0.000	0.000
543	A	548	ASN	0	-0.006	0.002	34.201	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	549	VAL	0	-0.018	-0.020	33.197	0.004	0.004	0.000	0.000	0.000	0.000
545	A	550	SER	0	0.050	0.023	30.206	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	551	GLN	0	-0.043	-0.030	27.108	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	552	ILE	0	-0.006	-0.015	29.492	0.004	0.004	0.000	0.000	0.000	0.000
548	A	553	ALA	0	0.011	0.019	29.192	-0.006	-0.006	0.000	0.000	0.000	0.000
549	A	554	PHE	0	0.010	-0.003	29.888	0.005	0.005	0.000	0.000	0.000	0.000
550	A	555	SER	0	-0.016	-0.020	30.119	0.000	0.000	0.000	0.000	0.000	0.000
551	A	556	ALA	0	0.071	0.029	28.947	-0.006	-0.006	0.000	0.000	0.000	0.000
552	A	557	ASP	-1	-0.746	-0.824	30.119	-0.044	-0.044	0.000	0.000	0.000	0.000
553	A	558	SER	0	-0.044	-0.024	31.884	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	559	ARG	1	0.910	0.964	33.786	0.039	0.039	0.000	0.000	0.000	0.000
555	A	560	MET	0	-0.036	-0.015	35.736	0.006	0.006	0.000	0.000	0.000	0.000
556	A	561	LEU	0	-0.003	0.003	33.875	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	562	SER	0	-0.035	-0.020	34.016	0.006	0.006	0.000	0.000	0.000	0.000
558	A	563	VAL	0	0.007	0.004	33.662	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	564	ALA	0	0.029	0.017	33.196	0.005	0.005	0.000	0.000	0.000	0.000
560	A	565	ASP	-1	-0.756	-0.858	34.026	-0.012	-0.012	0.000	0.000	0.000	0.000
561	A	566	LEU	0	0.010	0.012	32.571	0.005	0.005	0.000	0.000	0.000	0.000
562	A	567	ALA	0	-0.001	0.002	35.510	0.005	0.005	0.000	0.000	0.000	0.000
563	A	568	GLY	0	-0.012	0.005	36.676	0.003	0.003	0.000	0.000	0.000	0.000
564	A	569	TYR	0	-0.080	-0.049	37.736	0.002	0.002	0.000	0.000	0.000	0.000
565	A	570	ILE	0	0.071	0.038	35.800	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	571	ASP	-1	-0.873	-0.928	38.034	-0.014	-0.014	0.000	0.000	0.000	0.000
567	A	572	THR	0	0.079	0.012	37.667	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	573	TRP	0	-0.020	-0.026	37.893	0.002	0.002	0.000	0.000	0.000	0.000
569	A	574	VAL	0	0.037	0.009	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	575	LEU	0	0.027	0.029	38.739	0.000	0.000	0.000	0.000	0.000	0.000
571	A	576	ARG	1	0.865	0.927	41.620	0.024	0.024	0.000	0.000	0.000	0.000
572	A	577	GLY	0	0.050	0.020	44.573	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	578	PRO	0	0.042	0.034	45.217	0.002	0.002	0.000	0.000	0.000	0.000
574	A	610	ALA	0	-0.001	-0.020	44.528	0.000	0.000	0.000	0.000	0.000	0.000
575	A	611	GLY	0	0.043	0.023	45.851	0.001	0.001	0.000	0.000	0.000	0.000
576	A	612	GLU	-1	-0.870	-0.900	41.350	-0.049	-0.049	0.000	0.000	0.000	0.000
577	A	613	ARG	1	0.991	0.993	44.568	0.026	0.026	0.000	0.000	0.000	0.000
578	A	614	TRP	0	0.013	0.015	36.659	0.004	0.004	0.000	0.000	0.000	0.000
579	A	615	ALA	0	-0.049	-0.027	43.104	0.001	0.001	0.000	0.000	0.000	0.000
580	A	616	ARG	1	0.829	0.927	42.315	0.017	0.017	0.000	0.000	0.000	0.000
581	A	617	ASN	0	0.009	-0.007	41.858	0.000	0.000	0.000	0.000	0.000	0.000
582	A	618	PRO	0	-0.001	-0.004	44.123	0.002	0.002	0.000	0.000	0.000	0.000
583	A	619	LYS	1	0.980	0.994	45.206	0.005	0.005	0.000	0.000	0.000	0.000
584	A	620	ALA	0	-0.005	0.001	43.147	0.002	0.002	0.000	0.000	0.000	0.000
585	A	621	ALA	0	-0.031	-0.029	43.724	0.001	0.001	0.000	0.000	0.000	0.000
586	A	622	MET	0	-0.015	0.006	46.003	0.001	0.001	0.000	0.000	0.000	0.000
587	A	623	ILE	0	-0.016	0.016	39.201	0.002	0.002	0.000	0.000	0.000	0.000
588	A	624	PRO	0	-0.023	-0.003	40.628	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	625	LYS	1	0.871	0.940	40.700	-0.013	-0.013	0.000	0.000	0.000	0.000
590	A	626	LEU	0	0.003	0.007	34.349	0.003	0.003	0.000	0.000	0.000	0.000
591	A	627	SER	0	-0.017	-0.019	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	628	ALA	0	-0.015	-0.015	34.119	0.002	0.002	0.000	0.000	0.000	0.000
593	A	629	ALA	0	0.029	0.036	32.527	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	630	PRO	0	-0.005	-0.002	31.088	0.007	0.007	0.000	0.000	0.000	0.000
595	A	631	VAL	0	0.005	-0.005	25.857	-0.006	-0.006	0.000	0.000	0.000	0.000
596	A	632	VAL	0	-0.027	-0.015	23.988	-0.007	-0.007	0.000	0.000	0.000	0.000
597	A	633	LEU	0	0.002	-0.004	26.783	0.005	0.005	0.000	0.000	0.000	0.000
598	A	634	SER	0	-0.025	-0.002	25.909	-0.008	-0.008	0.000	0.000	0.000	0.000
599	A	635	PHE	0	0.011	0.004	28.140	0.008	0.008	0.000	0.000	0.000	0.000
600	A	636	SER	0	0.031	0.013	28.177	-0.005	-0.005	0.000	0.000	0.000	0.000
601	A	637	PRO	0	-0.034	-0.022	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	638	THR	0	-0.037	-0.008	28.681	-0.003	-0.003	0.000	0.000	0.000	0.000
603	A	639	PRO	0	-0.015	-0.009	30.755	0.003	0.003	0.000	0.000	0.000	0.000
604	A	640	ARG	1	0.815	0.898	34.391	-0.004	-0.004	0.000	0.000	0.000	0.000
605	A	641	ASP	-1	-0.848	-0.921	37.236	0.003	0.003	0.000	0.000	0.000	0.000
606	A	642	ASP	-1	-0.883	-0.923	40.244	0.002	0.002	0.000	0.000	0.000	0.000
607	A	643	GLY	0	-0.007	-0.004	40.266	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	644	ASP	-1	-0.805	-0.897	39.789	-0.007	-0.007	0.000	0.000	0.000	0.000
609	A	645	TYR	0	-0.066	-0.094	34.446	0.000	0.000	0.000	0.000	0.000	0.000
610	A	646	ASP	-1	-0.815	-0.918	32.614	0.015	0.015	0.000	0.000	0.000	0.000
611	A	647	LEU	0	-0.067	-0.029	31.809	-0.004	-0.004	0.000	0.000	0.000	0.000
612	A	648	LEU	0	-0.013	0.006	27.106	0.005	0.005	0.000	0.000	0.000	0.000
613	A	649	VAL	0	0.000	-0.023	30.137	-0.007	-0.007	0.000	0.000	0.000	0.000
614	A	650	VAL	0	0.008	0.017	26.160	0.008	0.008	0.000	0.000	0.000	0.000
615	A	651	THR	0	-0.015	-0.022	29.096	-0.005	-0.005	0.000	0.000	0.000	0.000
616	A	652	THR	0	0.034	0.021	29.407	0.007	0.007	0.000	0.000	0.000	0.000
617	A	653	LEU	0	-0.020	-0.016	30.485	0.006	0.006	0.000	0.000	0.000	0.000
618	A	654	LYS	1	0.799	0.906	25.313	-0.098	-0.098	0.000	0.000	0.000	0.000
619	A	655	GLN	0	-0.007	0.015	29.947	0.002	0.002	0.000	0.000	0.000	0.000
620	A	656	LEU	0	0.038	0.018	27.851	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	657	LEU	0	-0.061	-0.027	31.182	0.001	0.001	0.000	0.000	0.000	0.000
622	A	658	ILE	0	0.063	0.035	31.073	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	659	PHE	0	-0.015	-0.019	34.217	0.002	0.002	0.000	0.000	0.000	0.000
624	A	660	ASN	0	0.002	-0.001	36.441	0.000	0.000	0.000	0.000	0.000	0.000
625	A	661	PRO	0	-0.011	-0.008	37.075	0.000	0.000	0.000	0.000	0.000	0.000
626	A	662	LEU	0	-0.007	0.004	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	663	ARG	1	0.946	0.964	42.252	-0.010	-0.010	0.000	0.000	0.000	0.000
628	A	664	GLY	0	-0.022	-0.005	42.894	0.001	0.001	0.000	0.000	0.000	0.000
629	A	665	MET	0	-0.057	-0.025	42.391	0.002	0.002	0.000	0.000	0.000	0.000
630	A	666	LEU	0	-0.029	-0.013	37.750	0.000	0.000	0.000	0.000	0.000	0.000
631	A	667	SER	0	0.027	0.023	36.513	0.001	0.001	0.000	0.000	0.000	0.000
632	A	668	GLU	-1	-0.853	-0.954	39.194	0.027	0.027	0.000	0.000	0.000	0.000
633	A	669	TRP	0	0.005	0.007	31.198	0.000	0.000	0.000	0.000	0.000	0.000
634	A	670	SER	0	0.020	-0.003	35.054	0.003	0.003	0.000	0.000	0.000	0.000
635	A	671	ARG	1	0.912	0.966	36.980	-0.025	-0.025	0.000	0.000	0.000	0.000
636	A	672	ARG	1	0.857	0.920	37.156	-0.042	-0.042	0.000	0.000	0.000	0.000
637	A	673	ASN	0	-0.039	-0.009	34.066	0.010	0.010	0.000	0.000	0.000	0.000
638	A	674	THR	0	0.051	0.024	35.414	0.000	0.000	0.000	0.000	0.000	0.000
639	A	675	TYR	0	0.050	0.006	33.294	0.005	0.005	0.000	0.000	0.000	0.000
640	A	676	PRO	0	-0.017	-0.024	34.731	0.006	0.006	0.000	0.000	0.000	0.000
641	A	677	LYS	1	0.903	0.966	35.382	-0.055	-0.055	0.000	0.000	0.000	0.000
642	A	678	LEU	0	-0.026	0.011	30.124	0.005	0.005	0.000	0.000	0.000	0.000
643	A	679	PRO	0	0.024	0.013	27.352	0.000	0.000	0.000	0.000	0.000	0.000
644	A	680	GLU	-1	-0.904	-0.961	29.439	0.118	0.118	0.000	0.000	0.000	0.000
645	A	681	PRO	0	-0.009	-0.009	25.260	-0.004	-0.004	0.000	0.000	0.000	0.000
646	A	682	PHE	0	0.012	0.017	24.234	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	683	ARG	1	0.886	0.953	26.659	-0.103	-0.103	0.000	0.000	0.000	0.000
648	A	684	ASP	-1	-0.770	-0.856	26.830	0.116	0.116	0.000	0.000	0.000	0.000
649	A	685	THR	0	0.010	-0.004	27.403	0.003	0.003	0.000	0.000	0.000	0.000
650	A	686	ARG	1	0.809	0.890	26.749	-0.133	-0.133	0.000	0.000	0.000	0.000
651	A	687	ASP	-1	-0.892	-0.896	21.856	0.159	0.159	0.000	0.000	0.000	0.000
652	A	688	GLN	0	-0.038	-0.033	23.995	-0.012	-0.012	0.000	0.000	0.000	0.000
653	A	689	VAL	0	0.018	0.006	22.046	0.004	0.004	0.000	0.000	0.000	0.000
654	A	690	LYS	1	0.833	0.906	17.467	-0.016	-0.016	0.000	0.000	0.000	0.000
655	A	691	GLY	0	-0.003	-0.002	19.845	-0.022	-0.022	0.000	0.000	0.000	0.000
656	A	692	ILE	0	-0.038	-0.019	20.653	0.022	0.022	0.000	0.000	0.000	0.000
657	A	693	VAL	0	-0.006	-0.002	15.950	-0.027	-0.027	0.000	0.000	0.000	0.000
658	A	694	TRP	0	0.020	-0.004	19.333	0.029	0.029	0.000	0.000	0.000	0.000
659	A	695	GLN	0	-0.023	-0.021	18.268	0.002	0.002	0.000	0.000	0.000	0.000
660	A	696	GLY	0	0.044	0.025	21.660	0.015	0.015	0.000	0.000	0.000	0.000
661	A	697	GLN	0	0.022	0.000	25.217	-0.004	-0.004	0.000	0.000	0.000	0.000
662	A	698	ARG	1	0.950	0.986	22.350	-0.096	-0.096	0.000	0.000	0.000	0.000
663	A	699	ALA	0	-0.012	0.005	22.791	-0.016	-0.016	0.000	0.000	0.000	0.000
664	A	700	TRP	0	0.008	-0.008	16.544	0.034	0.034	0.000	0.000	0.000	0.000
665	A	701	PHE	0	0.014	-0.005	19.982	-0.031	-0.031	0.000	0.000	0.000	0.000
666	A	702	TYR	0	0.054	0.037	16.209	0.022	0.022	0.000	0.000	0.000	0.000
667	A	703	GLY	0	0.102	0.062	18.220	-0.034	-0.034	0.000	0.000	0.000	0.000
668	A	704	VAL	0	-0.035	-0.022	16.933	0.009	0.009	0.000	0.000	0.000	0.000
669	A	705	ALA	0	-0.010	-0.008	15.832	0.021	0.021	0.000	0.000	0.000	0.000
670	A	706	SER	0	-0.011	-0.038	17.073	0.032	0.032	0.000	0.000	0.000	0.000
671	A	707	LEU	0	-0.001	0.003	13.610	-0.027	-0.027	0.000	0.000	0.000	0.000
672	A	708	PHE	0	0.015	0.004	17.293	0.031	0.031	0.000	0.000	0.000	0.000
673	A	709	MET	0	-0.018	0.006	19.633	-0.015	-0.015	0.000	0.000	0.000	0.000
674	A	710	PHE	0	0.000	-0.018	21.361	0.007	0.007	0.000	0.000	0.000	0.000
675	A	711	ASP	-1	-0.800	-0.904	24.943	0.072	0.072	0.000	0.000	0.000	0.000
676	A	712	LEU	0	-0.030	-0.019	26.867	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	713	SER	0	-0.037	-0.012	29.457	-0.007	-0.007	0.000	0.000	0.000	0.000
678	A	714	GLN	0	-0.047	-0.021	30.394	0.005	0.005	0.000	0.000	0.000	0.000
679	A	715	ASP	-1	-0.775	-0.854	32.505	0.053	0.053	0.000	0.000	0.000	0.000
680	A	716	PHE	0	-0.048	-0.041	28.622	0.008	0.008	0.000	0.000	0.000	0.000
681	A	717	SER	0	-0.022	-0.006	33.504	-0.003	-0.003	0.000	0.000	0.000	0.000
682	A	824	ALA	0	0.045	0.021	28.120	-0.004	-0.004	0.000	0.000	0.000	0.000
683	A	825	LYS	1	0.902	0.938	27.357	-0.086	-0.086	0.000	0.000	0.000	0.000
684	A	826	TRP	0	-0.025	-0.001	24.189	-0.006	-0.006	0.000	0.000	0.000	0.000
685	A	827	TRP	0	0.021	0.009	20.677	0.022	0.022	0.000	0.000	0.000	0.000
686	A	828	HIS	0	-0.002	-0.010	19.555	-0.015	-0.015	0.000	0.000	0.000	0.000
687	A	829	THR	0	0.007	-0.008	14.589	0.032	0.032	0.000	0.000	0.000	0.000
688	A	830	TYR	0	0.034	0.003	16.819	-0.040	-0.040	0.000	0.000	0.000	0.000
689	A	831	GLN	0	-0.007	0.031	10.406	-0.175	-0.175	0.000	0.000	0.000	0.000
690	A	832	PHE	0	-0.031	-0.014	8.080	0.104	0.104	0.000	0.000	0.000	0.000
691	A	833	ARG	1	0.967	1.000	10.574	-0.747	-0.747	0.000	0.000	0.000	0.000
692	A	834	PRO	0	-0.078	-0.033	11.767	0.069	0.069	0.000	0.000	0.000	0.000
693	A	835	ILE	0	0.021	-0.016	12.102	-0.046	-0.046	0.000	0.000	0.000	0.000
694	A	836	MET	0	-0.049	-0.019	13.020	-0.023	-0.023	0.000	0.000	0.000	0.000
695	A	837	GLY	0	0.050	-0.003	13.369	0.021	0.021	0.000	0.000	0.000	0.000
696	A	838	ILE	0	-0.029	0.002	12.042	-0.033	-0.033	0.000	0.000	0.000	0.000
697	A	839	VAL	0	-0.017	0.002	12.920	0.028	0.028	0.000	0.000	0.000	0.000
698	A	840	PRO	0	0.051	0.024	13.433	-0.059	-0.059	0.000	0.000	0.000	0.000
699	A	841	ILE	0	-0.082	-0.043	10.188	-0.051	-0.051	0.000	0.000	0.000	0.000
700	A	842	GLU	-1	-0.852	-0.925	14.589	-0.140	-0.140	0.000	0.000	0.000	0.000
701	A	843	GLY	0	0.009	0.018	15.417	-0.046	-0.046	0.000	0.000	0.000	0.000
702	A	855	ILE	0	-0.022	-0.028	22.173	-0.005	-0.005	0.000	0.000	0.000	0.000
703	A	856	PRO	0	0.003	0.031	21.497	0.005	0.005	0.000	0.000	0.000	0.000
704	A	857	PRO	0	0.061	0.027	16.566	0.015	0.015	0.000	0.000	0.000	0.000
705	A	858	LEU	0	-0.004	0.002	15.316	-0.039	-0.039	0.000	0.000	0.000	0.000
706	A	859	GLU	-1	-0.695	-0.797	10.359	-0.544	-0.544	0.000	0.000	0.000	0.000
707	A	860	VAL	0	-0.008	-0.014	10.408	-0.017	-0.017	0.000	0.000	0.000	0.000
708	A	861	ALA	0	-0.022	-0.007	8.598	-0.175	-0.175	0.000	0.000	0.000	0.000
709	A	862	LEU	0	0.018	0.013	7.780	0.150	0.150	0.000	0.000	0.000	0.000
710	A	863	ILE	0	0.011	0.003	7.414	-0.140	-0.140	0.000	0.000	0.000	0.000
711	A	864	GLU	-1	-0.699	-0.838	7.660	0.846	0.846	0.000	0.000	0.000	0.000
712	A	865	ARG	1	0.874	0.935	10.059	0.041	0.041	0.000	0.000	0.000	0.000
713	A	866	PRO	0	-0.024	-0.019	10.881	0.020	0.020	0.000	0.000	0.000	0.000
714	A	867	LEU	0	0.017	0.010	13.765	-0.044	-0.044	0.000	0.000	0.000	0.000
715	A	868	SER	0	-0.001	0.009	15.811	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-10:THR)