FMO DATABASE

FMODB ID: K37V3

Calculation Name: 4CJA-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CJA

Chain ID: A

ChEMBL ID:

UniProt ID: E5AV36

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	755
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-15236878.469627
FMO2-HF: Nuclear repulsion	14964559.858614
FMO2-HF: Total energy	-272318.611013
FMO2-MP2: Total energy	-273121.031391

3D Structure

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:14:ACE )

Summations of interaction energy for fragment #1(A:14:ACE )

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.
7.555	1.123	11.615	-2.724	-2.459	-0.02

Interaction energy analysis for fragmet #1(A:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : -0.015

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	16	ASN	0	-0.006	0.007	3.696	1.207	1.878	-0.011	-0.149	-0.511	0.000
4	A	17	LEU	0	-0.022	0.001	5.994	0.009	0.009	0.000	0.000	0.000	0.000
5	A	18	SER	0	0.061	0.032	9.150	0.174	0.174	0.000	0.000	0.000	0.000
6	A	19	PRO	0	0.036	-0.007	12.362	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.005	-0.004	14.583	0.011	0.011	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.830	-0.937	11.484	-0.516	-0.516	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.943	0.999	12.262	0.049	0.049	0.000	0.000	0.000	0.000
10	A	23	SER	0	0.039	0.030	13.525	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	24	LYS	1	0.874	0.932	16.845	0.224	0.224	0.000	0.000	0.000	0.000
12	A	25	ILE	0	0.019	0.015	11.947	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.908	-0.982	15.142	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.861	0.954	17.505	0.152	0.152	0.000	0.000	0.000	0.000
15	A	28	GLN	0	0.007	0.022	19.688	0.023	0.023	0.000	0.000	0.000	0.000
16	A	29	TYR	0	0.051	0.030	21.239	0.009	0.009	0.000	0.000	0.000	0.000
17	A	30	GLY	0	0.042	0.021	21.014	0.000	0.000	0.000	0.000	0.000	0.000
18	A	31	GLY	0	-0.010	-0.020	17.530	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.007	-0.001	15.829	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	33	THR	0	0.007	-0.003	15.290	0.005	0.005	0.000	0.000	0.000	0.000
21	A	34	THR	0	-0.016	-0.010	13.559	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.006	0.006	10.279	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	36	ALA	0	0.008	0.011	9.977	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	37	PHE	0	0.004	0.001	10.160	0.004	0.004	0.000	0.000	0.000	0.000
25	A	38	ILE	0	0.027	-0.002	7.465	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	39	SER	0	-0.100	-0.051	5.690	-0.366	-0.366	0.000	0.000	0.000	0.000
27	A	40	ASN	0	0.010	0.014	6.597	0.322	0.322	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.890	0.951	8.487	0.206	0.206	0.000	0.000	0.000	0.000
29	A	42	GLN	0	0.010	0.041	2.180	5.136	-1.967	11.626	-2.575	-1.948	-0.020
30	A	43	GLN	0	0.040	0.004	4.944	-0.260	-0.260	0.000	0.000	0.000	0.000
31	A	44	GLU	-1	-0.854	-0.929	7.411	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.006	0.003	9.359	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	46	ALA	0	-0.029	-0.014	7.145	0.026	0.026	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.074	-0.025	9.289	0.125	0.125	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.054	-0.019	12.516	0.059	0.059	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.035	-0.010	12.413	0.030	0.030	0.000	0.000	0.000	0.000
37	A	50	SER	0	0.041	0.028	11.535	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	51	ARG	1	0.940	0.953	6.668	1.199	1.199	0.000	0.000	0.000	0.000
39	A	52	ALA	0	-0.003	-0.005	10.540	0.036	0.036	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.843	-0.932	14.063	-0.330	-0.330	0.000	0.000	0.000	0.000
41	A	54	ILE	0	0.010	0.008	9.070	0.039	0.039	0.000	0.000	0.000	0.000
42	A	55	LEU	0	-0.024	-0.013	10.594	0.073	0.073	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.968	1.000	13.578	0.282	0.282	0.000	0.000	0.000	0.000
44	A	57	ILE	0	0.017	0.024	15.934	0.049	0.049	0.000	0.000	0.000	0.000
45	A	58	ALA	0	-0.040	-0.036	14.016	0.038	0.038	0.000	0.000	0.000	0.000
46	A	59	SER	0	-0.081	-0.048	16.005	0.025	0.025	0.000	0.000	0.000	0.000
47	A	60	TYR	0	-0.037	-0.019	18.655	0.030	0.030	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.822	-0.931	20.235	-0.120	-0.120	0.000	0.000	0.000	0.000
49	A	62	CYS	0	-0.063	-0.034	21.109	0.001	0.001	0.000	0.000	0.000	0.000
50	A	63	ALA	0	0.022	0.014	17.123	0.002	0.002	0.000	0.000	0.000	0.000
51	A	64	ALA	0	-0.001	0.016	16.281	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	65	HIS	0	0.064	0.010	17.351	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.005	0.006	19.439	0.006	0.006	0.000	0.000	0.000	0.000
54	A	67	LEU	0	-0.015	-0.017	13.007	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	68	GLN	0	0.009	-0.016	16.721	0.001	0.001	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.058	0.048	18.235	0.012	0.012	0.000	0.000	0.000	0.000
57	A	70	VAL	0	-0.030	-0.023	17.028	0.008	0.008	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.057	-0.037	13.765	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.884	-0.913	18.073	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	73	CYS	0	-0.052	-0.052	21.731	0.012	0.012	0.000	0.000	0.000	0.000
61	A	74	GLY	0	0.040	0.029	20.547	0.004	0.004	0.000	0.000	0.000	0.000
62	A	75	PRO	0	0.075	0.045	19.635	0.008	0.008	0.000	0.000	0.000	0.000
63	A	76	MET	0	-0.097	-0.063	21.793	0.012	0.012	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.045	0.009	24.404	0.010	0.010	0.000	0.000	0.000	0.000
65	A	78	GLY	0	-0.007	0.014	23.974	0.000	0.000	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.922	0.946	24.697	0.095	0.095	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.883	0.972	27.868	0.084	0.084	0.000	0.000	0.000	0.000
68	A	81	GLY	0	0.005	0.002	29.082	0.005	0.005	0.000	0.000	0.000	0.000
69	A	82	PHE	0	0.021	0.017	26.733	0.002	0.002	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.040	0.026	25.482	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	84	GLN	0	0.036	0.003	16.934	0.007	0.007	0.000	0.000	0.000	0.000
72	A	85	SER	0	0.000	-0.013	21.342	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	86	ASP	-1	-0.913	-0.957	23.161	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	87	ILE	0	0.000	0.001	20.266	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	88	VAL	0	0.022	0.010	18.327	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.865	0.934	21.055	0.150	0.150	0.000	0.000	0.000	0.000
77	A	90	ILE	0	0.014	0.028	24.256	0.010	0.010	0.000	0.000	0.000	0.000
78	A	91	ALA	0	0.018	0.017	20.418	0.005	0.005	0.000	0.000	0.000	0.000
79	A	92	GLY	0	-0.036	-0.030	20.863	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	93	ASN	0	0.036	-0.004	21.536	0.017	0.017	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.016	0.022	24.204	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	95	GLY	0	-0.016	-0.008	25.742	0.007	0.007	0.000	0.000	0.000	0.000
83	A	96	GLY	0	0.035	0.020	24.125	0.006	0.006	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.011	-0.020	22.802	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	98	GLN	0	-0.013	0.001	24.324	0.009	0.009	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.010	0.001	27.576	0.006	0.006	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.005	0.005	21.975	0.001	0.001	0.000	0.000	0.000	0.000
88	A	101	GLN	0	-0.001	-0.009	26.191	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	102	ALA	0	-0.009	0.003	27.968	0.006	0.006	0.000	0.000	0.000	0.000
90	A	103	VAL	0	0.035	0.022	28.512	0.003	0.003	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.093	-0.052	26.494	0.006	0.006	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.884	-0.921	30.079	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	106	LEU	0	-0.036	-0.034	33.161	0.006	0.006	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.895	-0.955	31.309	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	108	SER	0	-0.019	-0.011	34.131	0.003	0.003	0.000	0.000	0.000	0.000
96	A	109	MET	0	0.002	-0.010	37.155	0.003	0.003	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.070	0.048	36.124	0.002	0.002	0.000	0.000	0.000	0.000
98	A	111	GLY	0	0.067	0.034	38.276	0.001	0.001	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.835	0.906	39.128	0.047	0.047	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.871	0.936	41.977	0.045	0.045	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.000	0.013	42.683	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	PHE	0	-0.009	0.001	38.429	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	SER	0	0.018	-0.004	36.290	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.884	0.949	31.768	0.076	0.076	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.852	-0.934	32.030	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	119	ASP	-1	-0.912	-0.953	33.495	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	120	ILE	0	-0.014	-0.006	32.036	0.000	0.000	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.008	-0.009	29.698	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	LYS	1	0.893	0.935	31.021	0.076	0.076	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.034	0.014	33.441	0.001	0.001	0.000	0.000	0.000	0.000
111	A	124	ALA	0	0.026	0.009	30.003	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	GLY	0	-0.013	0.007	28.400	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	126	ASN	0	-0.074	-0.042	29.397	0.001	0.001	0.000	0.000	0.000	0.000
114	A	127	ILE	0	0.053	0.019	29.129	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	GLY	0	-0.019	-0.020	30.966	0.006	0.006	0.000	0.000	0.000	0.000
116	A	129	GLY	0	-0.007	-0.002	31.488	0.004	0.004	0.000	0.000	0.000	0.000
117	A	130	ALA	0	0.032	0.018	31.125	0.002	0.002	0.000	0.000	0.000	0.000
118	A	131	GLN	0	0.042	0.009	32.925	0.004	0.004	0.000	0.000	0.000	0.000
119	A	132	THR	0	-0.042	-0.024	35.487	0.004	0.004	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.043	0.034	32.215	0.004	0.004	0.000	0.000	0.000	0.000
121	A	134	GLN	0	-0.013	-0.020	36.581	0.001	0.001	0.000	0.000	0.000	0.000
122	A	135	ALA	0	0.015	0.027	39.041	0.003	0.003	0.000	0.000	0.000	0.000
123	A	136	VAL	0	-0.018	-0.024	39.725	0.003	0.003	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.068	-0.039	38.989	0.002	0.002	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.881	-0.932	42.237	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.104	-0.048	45.000	0.003	0.003	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.848	-0.920	44.687	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	141	SER	0	0.028	-0.016	46.622	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	ALA	0	0.044	0.006	49.646	0.002	0.002	0.000	0.000	0.000	0.000
130	A	143	PHE	0	-0.014	-0.011	46.808	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	ARG	1	0.971	1.021	50.107	0.031	0.031	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.980	-0.978	51.744	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.812	0.901	53.010	0.033	0.033	0.000	0.000	0.000	0.000
134	A	147	GLY	0	-0.074	-0.035	54.889	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	PHE	0	-0.077	-0.035	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.015	0.016	48.224	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	150	GLN	0	0.053	0.008	43.764	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.006	-0.005	43.436	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	152	ASP	-1	-0.878	-0.936	43.412	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.000	-0.003	41.851	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	154	VAL	0	0.009	0.016	38.021	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.913	0.952	39.376	0.055	0.055	0.000	0.000	0.000	0.000
143	A	156	ILE	0	-0.024	-0.017	40.366	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	157	ALA	0	-0.014	0.002	38.567	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.010	0.034	35.771	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	159	ASN	0	-0.050	-0.038	35.376	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	ASN	0	0.005	0.001	32.036	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	161	GLY	0	0.028	0.019	34.784	0.005	0.005	0.000	0.000	0.000	0.000
149	A	162	GLY	0	0.052	0.017	36.771	0.004	0.004	0.000	0.000	0.000	0.000
150	A	163	ALA	0	0.054	0.027	38.798	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	GLN	0	0.001	0.005	40.441	0.005	0.005	0.000	0.000	0.000	0.000
152	A	165	ALA	0	-0.005	0.007	41.894	0.003	0.003	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.003	-0.002	41.254	0.003	0.003	0.000	0.000	0.000	0.000
154	A	167	TYR	0	0.014	-0.009	43.407	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	SER	0	-0.011	-0.001	46.224	0.003	0.003	0.000	0.000	0.000	0.000
156	A	169	VAL	0	0.007	-0.002	46.625	0.002	0.002	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.055	-0.028	48.854	0.002	0.002	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.913	-0.957	51.169	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	172	VAL	0	-0.002	0.006	51.021	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	GLU	-1	-0.894	-0.965	53.026	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	174	PRO	0	0.016	0.022	54.742	0.001	0.001	0.000	0.000	0.000	0.000
162	A	175	THR	0	-0.029	-0.025	57.831	0.001	0.001	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.023	-0.022	54.032	0.001	0.001	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.067	0.051	58.115	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.878	0.940	58.745	0.023	0.023	0.000	0.000	0.000	0.000
166	A	179	ARG	1	0.882	0.940	60.058	0.026	0.026	0.000	0.000	0.000	0.000
167	A	180	GLY	0	-0.014	0.004	61.046	0.000	0.000	0.000	0.000	0.000	0.000
168	A	181	PHE	0	-0.018	-0.005	55.700	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	182	SER	0	0.040	0.036	54.962	0.000	0.000	0.000	0.000	0.000	0.000
170	A	183	ARG	1	1.103	1.026	53.192	0.032	0.032	0.000	0.000	0.000	0.000
171	A	184	ALA	0	-0.052	-0.031	50.808	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.910	-0.954	51.496	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	186	ILE	0	0.014	-0.004	49.961	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	187	VAL	0	0.007	0.014	45.865	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.896	0.944	46.013	0.039	0.039	0.000	0.000	0.000	0.000
176	A	189	ILE	0	-0.020	-0.005	45.918	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	190	ALA	0	0.013	0.002	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	191	GLY	0	-0.011	0.027	42.103	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	192	ASN	0	-0.030	-0.024	39.980	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	193	THR	0	0.008	0.003	36.090	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	194	GLY	0	-0.029	-0.011	38.543	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.071	0.030	41.100	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	ALA	0	0.024	0.009	43.581	0.002	0.002	0.000	0.000	0.000	0.000
184	A	197	GLN	0	0.002	0.003	43.896	0.003	0.003	0.000	0.000	0.000	0.000
185	A	198	ALA	0	0.012	0.011	45.886	0.002	0.002	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.007	0.001	47.377	0.002	0.002	0.000	0.000	0.000	0.000
187	A	200	HIS	0	0.064	0.021	49.549	0.001	0.001	0.000	0.000	0.000	0.000
188	A	201	THR	0	-0.048	-0.007	49.640	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	VAL	0	0.009	-0.001	51.804	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.040	-0.015	53.999	0.002	0.002	0.000	0.000	0.000	0.000
191	A	204	ASP	-1	-0.838	-0.904	55.469	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.066	-0.049	54.283	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.901	-0.965	57.311	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	207	PRO	0	0.011	0.000	58.755	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	ALA	0	-0.014	-0.014	60.471	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	LEU	0	0.024	0.019	56.120	0.000	0.000	0.000	0.000	0.000	0.000
197	A	210	GLY	0	0.044	0.023	60.717	0.000	0.000	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.851	0.930	63.282	0.022	0.022	0.000	0.000	0.000	0.000
199	A	212	ARG	1	0.936	0.968	61.326	0.024	0.024	0.000	0.000	0.000	0.000
200	A	213	GLY	0	-0.001	0.018	63.853	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	PHE	0	-0.004	0.017	58.481	0.000	0.000	0.000	0.000	0.000	0.000
202	A	215	SER	0	0.013	0.005	60.108	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.930	0.953	58.755	0.026	0.026	0.000	0.000	0.000	0.000
204	A	217	ILE	0	0.017	0.004	55.463	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	218	ASP	-1	-0.897	-0.956	54.687	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.001	0.000	53.988	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	220	VAL	0	-0.004	0.006	51.191	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	221	LYS	1	0.891	0.936	50.036	0.033	0.033	0.000	0.000	0.000	0.000
209	A	222	ILE	0	-0.027	0.000	49.056	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	ALA	0	0.017	0.013	48.768	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	224	ALA	0	-0.056	-0.011	46.506	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	225	ASN	0	-0.034	-0.018	43.317	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	226	ASN	0	0.061	0.007	37.397	0.001	0.001	0.000	0.000	0.000	0.000
214	A	227	GLY	0	-0.005	-0.003	41.292	0.001	0.001	0.000	0.000	0.000	0.000
215	A	228	GLY	0	0.058	0.037	43.299	0.002	0.002	0.000	0.000	0.000	0.000
216	A	229	ALA	0	0.029	0.000	46.334	0.002	0.002	0.000	0.000	0.000	0.000
217	A	230	GLN	0	0.008	0.005	44.792	0.003	0.003	0.000	0.000	0.000	0.000
218	A	231	ALA	0	-0.024	-0.011	47.569	0.002	0.002	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.011	-0.016	49.191	0.002	0.002	0.000	0.000	0.000	0.000
220	A	233	HIS	0	0.019	0.015	51.253	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	ALA	0	0.055	0.037	50.742	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	VAL	0	-0.034	-0.011	52.804	0.001	0.001	0.000	0.000	0.000	0.000
223	A	236	LEU	0	-0.065	-0.048	55.519	0.002	0.002	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.894	-0.928	54.238	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	238	LEU	0	-0.023	-0.024	52.427	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	GLY	0	0.002	0.006	57.067	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	PRO	0	-0.037	-0.042	58.816	0.000	0.000	0.000	0.000	0.000	0.000
228	A	241	THR	0	0.098	0.042	59.728	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	LEU	0	0.029	0.023	55.090	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	ARG	1	0.921	0.957	59.710	0.022	0.022	0.000	0.000	0.000	0.000
231	A	244	GLU	-1	-0.982	-0.973	62.788	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	245	CYS	0	-0.027	-0.012	60.908	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	GLY	0	-0.024	-0.001	62.874	0.000	0.000	0.000	0.000	0.000	0.000
234	A	247	PHE	0	-0.066	-0.018	57.004	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	SER	0	-0.002	-0.010	60.775	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	GLN	0	0.034	-0.011	59.810	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	250	ALA	0	-0.006	0.004	58.936	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.039	-0.048	56.157	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	252	ILE	0	0.039	0.033	55.155	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.037	0.018	54.179	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.915	0.953	51.973	0.030	0.030	0.000	0.000	0.000	0.000
242	A	255	ILE	0	-0.028	-0.006	50.199	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	256	ALA	0	0.010	0.002	49.059	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	257	GLY	0	0.001	0.013	49.075	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	258	ASN	0	-0.003	0.023	44.765	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	259	ILE	0	0.038	0.006	39.175	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	GLY	0	0.026	0.010	42.707	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	261	GLY	0	0.022	0.029	43.867	0.002	0.002	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.024	-0.002	46.816	0.002	0.002	0.000	0.000	0.000	0.000
250	A	263	GLN	0	-0.006	-0.008	43.251	0.000	0.000	0.000	0.000	0.000	0.000
251	A	264	ALA	0	-0.028	-0.014	46.423	0.001	0.001	0.000	0.000	0.000	0.000
252	A	265	LEU	0	-0.019	-0.017	48.108	0.002	0.002	0.000	0.000	0.000	0.000
253	A	266	GLN	0	0.023	0.003	49.269	0.001	0.001	0.000	0.000	0.000	0.000
254	A	267	MET	0	0.029	0.015	45.816	0.001	0.001	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.038	-0.014	49.871	0.001	0.001	0.000	0.000	0.000	0.000
256	A	269	LEU	0	-0.032	-0.006	52.885	0.001	0.001	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.850	-0.922	51.073	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	271	LEU	0	0.001	0.001	48.431	0.001	0.001	0.000	0.000	0.000	0.000
259	A	272	GLY	0	-0.006	0.002	53.033	0.001	0.001	0.000	0.000	0.000	0.000
260	A	273	PRO	0	-0.003	-0.007	55.685	0.001	0.001	0.000	0.000	0.000	0.000
261	A	274	ALA	0	0.005	0.009	54.636	0.001	0.001	0.000	0.000	0.000	0.000
262	A	275	LEU	0	0.018	-0.003	51.230	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	GLY	0	-0.027	-0.010	55.470	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	LYS	1	0.905	0.950	58.559	0.019	0.019	0.000	0.000	0.000	0.000
265	A	278	ARG	1	0.854	0.922	54.355	0.022	0.022	0.000	0.000	0.000	0.000
266	A	279	GLY	0	-0.012	0.001	57.477	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	PHE	0	-0.021	-0.004	51.843	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	SER	0	0.063	0.027	57.008	0.000	0.000	0.000	0.000	0.000	0.000
269	A	282	GLN	0	0.078	0.019	57.271	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	283	ALA	0	-0.007	-0.002	57.143	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	284	THR	0	-0.038	-0.017	53.456	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	285	ILE	0	0.049	0.021	52.803	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	286	ALA	0	0.035	0.019	51.870	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	287	LYS	1	0.880	0.936	51.657	0.030	0.030	0.000	0.000	0.000	0.000
275	A	288	ILE	0	-0.019	0.000	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	289	ALA	0	-0.010	0.002	47.375	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	GLY	0	0.007	0.006	48.618	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	291	ASN	0	-0.032	-0.022	44.122	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	ILE	0	0.042	0.019	39.389	0.000	0.000	0.000	0.000	0.000	0.000
280	A	293	GLY	0	-0.005	-0.003	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	GLY	0	0.025	0.026	41.645	0.001	0.001	0.000	0.000	0.000	0.000
282	A	295	ALA	0	0.035	0.002	43.726	0.002	0.002	0.000	0.000	0.000	0.000
283	A	296	GLN	0	-0.018	-0.014	39.130	0.001	0.001	0.000	0.000	0.000	0.000
284	A	297	ALA	0	-0.021	-0.002	42.407	0.001	0.001	0.000	0.000	0.000	0.000
285	A	298	LEU	0	-0.006	-0.005	44.185	0.002	0.002	0.000	0.000	0.000	0.000
286	A	299	GLN	0	0.014	0.004	43.704	0.001	0.001	0.000	0.000	0.000	0.000
287	A	300	THR	0	-0.015	-0.002	41.813	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	VAL	0	-0.039	-0.038	44.119	0.001	0.001	0.000	0.000	0.000	0.000
289	A	302	LEU	0	-0.051	-0.033	47.269	0.002	0.002	0.000	0.000	0.000	0.000
290	A	303	ASP	-1	-0.824	-0.888	44.879	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	304	LEU	0	-0.058	-0.050	42.071	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	305	GLU	-1	-0.839	-0.914	46.221	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	306	PRO	0	0.019	0.034	48.520	0.001	0.001	0.000	0.000	0.000	0.000
294	A	307	ALA	0	0.063	0.019	45.697	0.000	0.000	0.000	0.000	0.000	0.000
295	A	308	LEU	0	-0.049	-0.021	44.284	0.000	0.000	0.000	0.000	0.000	0.000
296	A	309	CYS	0	-0.072	-0.045	48.085	0.001	0.001	0.000	0.000	0.000	0.000
297	A	310	GLU	-1	-0.972	-0.969	50.385	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	311	ARG	1	0.866	0.930	43.438	0.029	0.029	0.000	0.000	0.000	0.000
299	A	312	GLY	0	-0.009	0.015	49.446	0.000	0.000	0.000	0.000	0.000	0.000
300	A	313	PHE	0	-0.028	-0.011	45.319	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	314	SER	0	0.079	0.043	50.892	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	GLN	0	0.081	0.015	52.406	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	316	ALA	0	0.016	0.010	53.406	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	317	THR	0	-0.029	-0.026	49.054	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	318	ILE	0	-0.001	-0.003	48.135	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	319	ALA	0	0.023	0.007	47.999	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	320	LYS	1	0.854	0.949	46.706	0.037	0.037	0.000	0.000	0.000	0.000
308	A	321	MET	0	-0.026	-0.011	43.901	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	322	ALA	0	0.033	0.023	43.772	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	323	GLY	0	-0.019	0.008	45.377	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	ASN	0	-0.072	-0.036	42.822	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	ASN	0	0.074	0.029	39.353	0.002	0.002	0.000	0.000	0.000	0.000
313	A	326	GLY	0	-0.024	-0.015	37.884	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	GLY	0	0.072	0.041	38.821	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	ALA	0	-0.001	-0.004	39.696	0.001	0.001	0.000	0.000	0.000	0.000
316	A	329	GLN	0	-0.002	-0.003	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.030	0.001	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	LEU	0	0.002	-0.012	39.491	0.001	0.001	0.000	0.000	0.000	0.000
319	A	332	GLN	0	0.070	0.033	37.456	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	THR	0	-0.005	-0.007	34.712	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	334	VAL	0	-0.017	-0.015	37.046	0.001	0.001	0.000	0.000	0.000	0.000
322	A	335	LEU	0	-0.011	0.001	40.229	0.003	0.003	0.000	0.000	0.000	0.000
323	A	336	ASP	-1	-0.920	-0.950	36.421	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	337	LEU	0	-0.065	-0.048	33.661	0.001	0.001	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.831	-0.900	38.141	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	339	PRO	0	0.009	-0.005	40.371	0.002	0.002	0.000	0.000	0.000	0.000
327	A	340	ALA	0	0.045	0.011	37.076	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	LEU	0	0.002	-0.015	37.213	0.001	0.001	0.000	0.000	0.000	0.000
329	A	342	ARG	1	0.828	0.916	40.251	0.028	0.028	0.000	0.000	0.000	0.000
330	A	343	LYS	1	0.882	0.955	41.301	0.027	0.027	0.000	0.000	0.000	0.000
331	A	344	ARG	1	0.889	0.973	33.604	0.042	0.042	0.000	0.000	0.000	0.000
332	A	345	ASP	-1	-0.842	-0.926	41.543	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	346	PHE	0	-0.058	-0.028	39.312	0.000	0.000	0.000	0.000	0.000	0.000
334	A	347	ARG	1	0.984	0.992	44.498	0.028	0.028	0.000	0.000	0.000	0.000
335	A	348	GLN	0	0.036	-0.006	46.792	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	349	ALA	0	0.007	-0.003	47.358	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	350	ASP	-1	-0.912	-0.963	44.596	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	351	ILE	0	0.031	0.008	41.786	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	352	ILE	0	0.015	-0.001	43.020	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	353	LYS	1	0.908	0.959	44.889	0.033	0.033	0.000	0.000	0.000	0.000
341	A	354	ILE	0	-0.038	-0.010	38.600	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	355	ALA	0	0.033	0.011	39.553	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	356	GLY	0	-0.062	-0.016	41.257	0.000	0.000	0.000	0.000	0.000	0.000
344	A	357	ASN	0	-0.028	-0.018	40.903	0.002	0.002	0.000	0.000	0.000	0.000
345	A	358	ASP	-1	-0.803	-0.915	39.285	-0.055	-0.055	0.000	0.000	0.000	0.000
346	A	359	GLY	0	-0.030	-0.014	36.033	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	360	GLY	0	0.049	0.025	36.072	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	361	ALA	0	0.014	-0.001	34.604	0.000	0.000	0.000	0.000	0.000	0.000
349	A	362	GLN	0	0.008	-0.002	30.078	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	363	ALA	0	-0.003	0.006	32.693	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	364	LEU	0	0.026	0.003	34.992	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	GLN	0	0.024	0.016	29.937	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	366	ALA	0	0.032	0.024	30.641	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	367	VAL	0	-0.012	-0.012	31.695	0.002	0.002	0.000	0.000	0.000	0.000
355	A	368	ILE	0	-0.070	-0.044	32.143	0.004	0.004	0.000	0.000	0.000	0.000
356	A	369	GLU	-1	-0.950	-0.965	25.874	-0.099	-0.099	0.000	0.000	0.000	0.000
357	A	370	HIS	1	0.899	0.953	26.638	0.087	0.087	0.000	0.000	0.000	0.000
358	A	371	GLY	0	0.076	0.047	31.318	0.003	0.003	0.000	0.000	0.000	0.000
359	A	372	PRO	0	-0.078	-0.051	32.968	0.003	0.003	0.000	0.000	0.000	0.000
360	A	373	THR	0	0.056	0.029	29.285	0.002	0.002	0.000	0.000	0.000	0.000
361	A	374	LEU	0	0.025	0.020	32.479	0.001	0.001	0.000	0.000	0.000	0.000
362	A	375	ARG	1	0.862	0.924	35.164	0.040	0.040	0.000	0.000	0.000	0.000
363	A	376	GLN	0	-0.029	0.000	31.362	0.003	0.003	0.000	0.000	0.000	0.000
364	A	377	HIS	0	0.029	0.006	31.300	0.005	0.005	0.000	0.000	0.000	0.000
365	A	378	GLY	0	0.043	0.042	36.448	0.001	0.001	0.000	0.000	0.000	0.000
366	A	379	PHE	0	-0.054	0.001	36.240	0.002	0.002	0.000	0.000	0.000	0.000
367	A	380	ASN	0	0.028	0.002	40.625	0.001	0.001	0.000	0.000	0.000	0.000
368	A	381	LEU	0	0.051	0.003	41.942	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	382	ALA	0	-0.029	-0.011	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	383	ASP	-1	-0.884	-0.948	42.066	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	384	ILE	0	0.029	0.007	37.414	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	385	VAL	0	-0.004	-0.001	39.764	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	LYS	1	0.863	0.943	42.315	0.036	0.036	0.000	0.000	0.000	0.000
374	A	387	MET	0	-0.020	-0.001	38.114	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	ALA	0	0.035	0.021	37.849	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	389	GLY	0	-0.056	-0.012	38.835	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	ASN	0	-0.048	-0.031	40.088	0.004	0.004	0.000	0.000	0.000	0.000
378	A	391	ILE	0	0.064	0.020	38.468	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	392	GLY	0	-0.031	-0.014	35.183	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	GLY	0	0.061	0.029	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	394	ALA	0	-0.009	-0.014	31.119	0.000	0.000	0.000	0.000	0.000	0.000
382	A	395	GLN	0	-0.008	-0.013	28.547	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	396	ALA	0	-0.022	0.010	31.773	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LEU	0	0.013	-0.010	32.850	0.001	0.001	0.000	0.000	0.000	0.000
385	A	398	GLN	0	-0.049	-0.019	26.115	0.000	0.000	0.000	0.000	0.000	0.000
386	A	399	ALA	0	0.042	0.024	29.296	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	400	VAL	0	-0.013	-0.009	31.088	0.002	0.002	0.000	0.000	0.000	0.000
388	A	401	LEU	0	-0.048	-0.032	28.761	0.004	0.004	0.000	0.000	0.000	0.000
389	A	402	ASP	-1	-0.872	-0.943	26.730	-0.104	-0.104	0.000	0.000	0.000	0.000
390	A	403	LEU	0	-0.013	-0.015	28.437	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	LYS	1	0.843	0.955	31.529	0.050	0.050	0.000	0.000	0.000	0.000
392	A	405	PRO	0	0.004	-0.005	30.122	0.004	0.004	0.000	0.000	0.000	0.000
393	A	406	VAL	0	0.103	0.058	31.138	0.003	0.003	0.000	0.000	0.000	0.000
394	A	407	LEU	0	-0.023	-0.011	33.900	0.004	0.004	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.884	-0.953	36.701	-0.041	-0.041	0.000	0.000	0.000	0.000
396	A	409	GLU	-1	-0.966	-0.978	33.477	-0.051	-0.051	0.000	0.000	0.000	0.000
397	A	410	HIS	0	-0.098	-0.049	35.378	0.002	0.002	0.000	0.000	0.000	0.000
398	A	411	GLY	0	0.002	0.016	39.969	0.002	0.002	0.000	0.000	0.000	0.000
399	A	412	PHE	0	-0.062	-0.033	40.017	0.002	0.002	0.000	0.000	0.000	0.000
400	A	413	SER	0	-0.009	-0.008	42.135	0.001	0.001	0.000	0.000	0.000	0.000
401	A	414	GLN	0	0.058	0.015	41.502	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	415	PRO	0	-0.050	-0.038	42.896	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	416	ASP	-1	-0.836	-0.953	44.424	-0.036	-0.036	0.000	0.000	0.000	0.000
404	A	417	ILE	0	0.076	0.054	37.976	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	418	VAL	0	-0.051	-0.045	40.899	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	419	LYS	1	0.857	0.941	42.352	0.033	0.033	0.000	0.000	0.000	0.000
407	A	420	MET	0	0.009	0.026	40.748	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	421	ALA	0	-0.007	-0.003	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	422	GLY	0	-0.038	-0.013	39.580	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	423	ASN	0	-0.032	0.004	42.098	0.003	0.003	0.000	0.000	0.000	0.000
411	A	424	ILE	0	0.056	0.003	40.208	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	425	GLY	0	-0.025	-0.009	37.184	0.000	0.000	0.000	0.000	0.000	0.000
413	A	426	GLY	0	0.065	0.045	37.966	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	427	ALA	0	-0.023	-0.022	32.516	0.000	0.000	0.000	0.000	0.000	0.000
415	A	428	GLN	0	-0.017	-0.013	32.277	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	429	ALA	0	-0.030	-0.003	35.536	0.000	0.000	0.000	0.000	0.000	0.000
417	A	430	LEU	0	0.021	0.000	35.107	0.002	0.002	0.000	0.000	0.000	0.000
418	A	431	GLN	0	0.075	0.029	29.837	0.004	0.004	0.000	0.000	0.000	0.000
419	A	432	ALA	0	-0.007	0.005	34.364	0.001	0.001	0.000	0.000	0.000	0.000
420	A	433	VAL	0	-0.011	-0.003	37.408	0.003	0.003	0.000	0.000	0.000	0.000
421	A	434	LEU	0	-0.050	-0.011	33.420	0.003	0.003	0.000	0.000	0.000	0.000
422	A	435	SER	0	-0.027	-0.019	33.844	0.000	0.000	0.000	0.000	0.000	0.000
423	A	436	LEU	0	-0.039	-0.013	35.979	0.002	0.002	0.000	0.000	0.000	0.000
424	A	437	GLY	0	0.027	-0.011	39.702	0.000	0.000	0.000	0.000	0.000	0.000
425	A	438	PRO	0	-0.026	-0.021	38.384	0.004	0.004	0.000	0.000	0.000	0.000
426	A	439	ALA	0	0.076	0.052	41.418	0.002	0.002	0.000	0.000	0.000	0.000
427	A	440	LEU	0	-0.044	-0.021	43.110	0.002	0.002	0.000	0.000	0.000	0.000
428	A	441	ARG	1	0.966	0.982	42.141	0.041	0.041	0.000	0.000	0.000	0.000
429	A	442	GLU	-1	-0.909	-0.951	44.151	-0.037	-0.037	0.000	0.000	0.000	0.000
430	A	443	ARG	1	0.862	0.952	44.951	0.040	0.040	0.000	0.000	0.000	0.000
431	A	444	GLY	0	0.028	0.032	50.069	0.001	0.001	0.000	0.000	0.000	0.000
432	A	445	PHE	0	-0.057	-0.012	49.024	0.001	0.001	0.000	0.000	0.000	0.000
433	A	446	SER	0	0.022	0.005	49.956	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	447	GLN	0	0.059	0.021	43.803	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	448	PRO	0	-0.018	-0.022	47.847	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	449	ASP	-1	-0.844	-0.934	50.096	-0.030	-0.030	0.000	0.000	0.000	0.000
437	A	450	ILE	0	0.018	0.008	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	451	VAL	0	-0.040	-0.029	44.981	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	LYS	1	0.892	0.949	46.565	0.029	0.029	0.000	0.000	0.000	0.000
440	A	453	ILE	0	-0.020	0.008	45.861	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	454	ALA	0	0.018	0.004	42.201	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	455	GLY	0	-0.011	0.010	43.431	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	456	ASN	0	-0.038	-0.020	45.713	0.002	0.002	0.000	0.000	0.000	0.000
444	A	457	THR	0	0.067	0.008	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	458	GLY	0	-0.039	-0.003	42.328	0.001	0.001	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.059	0.031	43.117	0.000	0.000	0.000	0.000	0.000	0.000
447	A	460	ALA	0	0.011	-0.007	38.412	0.001	0.001	0.000	0.000	0.000	0.000
448	A	461	GLN	0	-0.020	-0.009	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	462	ALA	0	-0.016	-0.007	42.372	0.001	0.001	0.000	0.000	0.000	0.000
450	A	463	LEU	0	0.033	0.012	41.497	0.002	0.002	0.000	0.000	0.000	0.000
451	A	464	GLN	0	0.005	0.016	39.989	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	465	ALA	0	0.001	-0.005	42.878	0.002	0.002	0.000	0.000	0.000	0.000
453	A	466	VAL	0	-0.007	-0.008	46.336	0.002	0.002	0.000	0.000	0.000	0.000
454	A	467	LEU	0	-0.024	-0.005	42.308	0.002	0.002	0.000	0.000	0.000	0.000
455	A	468	ASP	-1	-0.912	-0.956	44.223	-0.048	-0.048	0.000	0.000	0.000	0.000
456	A	469	LEU	0	-0.046	-0.034	46.749	0.002	0.002	0.000	0.000	0.000	0.000
457	A	470	GLU	-1	-0.897	-0.974	49.984	-0.031	-0.031	0.000	0.000	0.000	0.000
458	A	471	LEU	0	0.027	0.015	50.070	0.001	0.001	0.000	0.000	0.000	0.000
459	A	472	THR	0	0.007	0.007	52.232	0.001	0.001	0.000	0.000	0.000	0.000
460	A	473	LEU	0	-0.010	-0.013	53.834	0.001	0.001	0.000	0.000	0.000	0.000
461	A	474	VAL	0	-0.036	-0.021	56.071	0.001	0.001	0.000	0.000	0.000	0.000
462	A	475	GLU	-1	-0.943	-0.968	57.542	-0.025	-0.025	0.000	0.000	0.000	0.000
463	A	476	HIS	0	-0.098	-0.057	58.810	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	GLY	0	-0.034	0.007	60.801	0.001	0.001	0.000	0.000	0.000	0.000
465	A	478	PHE	0	-0.056	-0.029	58.759	0.000	0.000	0.000	0.000	0.000	0.000
466	A	479	SER	0	-0.017	-0.066	58.844	0.000	0.000	0.000	0.000	0.000	0.000
467	A	480	GLN	0	0.067	0.014	53.191	0.000	0.000	0.000	0.000	0.000	0.000
468	A	481	PRO	0	0.043	0.029	55.449	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	482	ASP	-1	-0.891	-0.931	57.357	-0.026	-0.026	0.000	0.000	0.000	0.000
470	A	483	ILE	0	0.056	0.040	52.252	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	484	VAL	0	-0.051	-0.024	52.015	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	ARG	1	0.881	0.961	53.613	0.024	0.024	0.000	0.000	0.000	0.000
473	A	486	ILE	0	0.048	0.008	54.037	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	THR	0	-0.035	-0.004	49.634	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	488	GLY	0	-0.025	-0.001	50.495	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	489	ASN	0	-0.089	-0.046	51.898	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	ARG	1	0.924	0.949	49.963	0.036	0.036	0.000	0.000	0.000	0.000
478	A	491	GLY	0	0.036	0.047	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	492	GLY	0	-0.015	-0.022	48.900	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	493	ALA	0	0.068	0.016	46.091	0.001	0.001	0.000	0.000	0.000	0.000
481	A	494	GLN	0	-0.017	-0.016	46.565	0.002	0.002	0.000	0.000	0.000	0.000
482	A	495	ALA	0	0.028	0.014	50.185	0.001	0.001	0.000	0.000	0.000	0.000
483	A	496	LEU	0	0.028	0.028	49.936	0.001	0.001	0.000	0.000	0.000	0.000
484	A	497	GLN	0	-0.006	-0.003	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	498	ALA	0	-0.006	-0.010	52.107	0.001	0.001	0.000	0.000	0.000	0.000
486	A	499	VAL	0	0.018	-0.004	55.229	0.001	0.001	0.000	0.000	0.000	0.000
487	A	500	LEU	0	-0.005	0.007	53.728	0.001	0.001	0.000	0.000	0.000	0.000
488	A	501	ALA	0	-0.022	-0.008	55.262	0.001	0.001	0.000	0.000	0.000	0.000
489	A	502	LEU	0	-0.014	-0.006	57.220	0.001	0.001	0.000	0.000	0.000	0.000
490	A	503	GLU	-1	-0.838	-0.928	60.051	-0.024	-0.024	0.000	0.000	0.000	0.000
491	A	504	LEU	0	0.072	0.035	61.602	0.001	0.001	0.000	0.000	0.000	0.000
492	A	505	THR	0	0.021	0.014	63.218	0.001	0.001	0.000	0.000	0.000	0.000
493	A	506	LEU	0	-0.068	-0.043	62.446	0.001	0.001	0.000	0.000	0.000	0.000
494	A	507	ARG	1	0.859	0.942	63.907	0.023	0.023	0.000	0.000	0.000	0.000
495	A	508	GLU	-1	-0.944	-0.958	67.858	-0.021	-0.021	0.000	0.000	0.000	0.000
496	A	509	ARG	1	0.854	0.932	67.886	0.023	0.023	0.000	0.000	0.000	0.000
497	A	510	GLY	0	0.000	0.009	70.850	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	PHE	0	-0.036	-0.007	67.665	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	SER	0	0.030	0.020	68.927	0.000	0.000	0.000	0.000	0.000	0.000
500	A	513	GLN	0	0.068	0.033	62.632	0.000	0.000	0.000	0.000	0.000	0.000
501	A	514	PRO	0	0.003	-0.006	64.308	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	515	ASP	-1	-0.871	-0.933	65.308	-0.021	-0.021	0.000	0.000	0.000	0.000
503	A	516	ILE	0	0.014	-0.001	61.101	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	517	VAL	0	-0.043	-0.019	59.982	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	518	LYS	1	0.849	0.929	60.525	0.021	0.021	0.000	0.000	0.000	0.000
506	A	519	ILE	0	-0.006	-0.004	61.262	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ALA	0	0.039	0.032	57.109	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	521	GLY	0	-0.043	0.000	56.765	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	522	ASN	0	-0.057	-0.048	56.681	0.001	0.001	0.000	0.000	0.000	0.000
510	A	523	SER	0	0.029	0.025	52.824	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	524	GLY	0	-0.001	-0.023	53.369	0.001	0.001	0.000	0.000	0.000	0.000
512	A	525	GLY	0	0.042	0.017	54.918	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	ALA	0	0.003	0.000	53.692	0.001	0.001	0.000	0.000	0.000	0.000
514	A	527	GLN	0	-0.036	-0.019	53.142	0.001	0.001	0.000	0.000	0.000	0.000
515	A	528	ALA	0	0.006	-0.002	57.164	0.001	0.001	0.000	0.000	0.000	0.000
516	A	529	LEU	0	-0.005	0.013	57.566	0.001	0.001	0.000	0.000	0.000	0.000
517	A	530	GLN	0	0.014	-0.010	58.871	0.000	0.000	0.000	0.000	0.000	0.000
518	A	531	ALA	0	0.006	0.003	60.890	0.001	0.001	0.000	0.000	0.000	0.000
519	A	532	VAL	0	0.008	-0.010	62.886	0.001	0.001	0.000	0.000	0.000	0.000
520	A	533	LEU	0	-0.015	0.014	62.344	0.001	0.001	0.000	0.000	0.000	0.000
521	A	534	ASP	-1	-0.874	-0.921	62.823	-0.025	-0.025	0.000	0.000	0.000	0.000
522	A	535	LEU	0	-0.057	-0.035	66.281	0.001	0.001	0.000	0.000	0.000	0.000
523	A	536	GLU	-1	-0.900	-0.975	68.777	-0.019	-0.019	0.000	0.000	0.000	0.000
524	A	537	LEU	0	0.037	0.013	70.711	0.001	0.001	0.000	0.000	0.000	0.000
525	A	538	THR	0	0.040	0.014	72.095	0.001	0.001	0.000	0.000	0.000	0.000
526	A	539	PHE	0	-0.017	-0.012	69.067	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	ARG	1	0.959	1.001	74.069	0.017	0.017	0.000	0.000	0.000	0.000
528	A	541	GLU	-1	-0.948	-0.976	76.580	-0.016	-0.016	0.000	0.000	0.000	0.000
529	A	542	ARG	1	0.816	0.919	74.572	0.018	0.018	0.000	0.000	0.000	0.000
530	A	543	GLY	0	-0.020	0.003	78.482	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	PHE	0	-0.102	-0.058	74.908	0.000	0.000	0.000	0.000	0.000	0.000
532	A	545	SER	0	-0.042	-0.046	76.602	0.000	0.000	0.000	0.000	0.000	0.000
533	A	546	GLN	0	0.035	0.001	72.566	0.000	0.000	0.000	0.000	0.000	0.000
534	A	547	ALA	0	0.040	0.021	71.728	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	548	ASP	-1	-0.833	-0.910	71.641	-0.018	-0.018	0.000	0.000	0.000	0.000
536	A	549	ILE	0	0.030	0.020	68.542	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	550	VAL	0	0.030	0.015	66.706	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	551	LYS	1	0.801	0.914	66.838	0.018	0.018	0.000	0.000	0.000	0.000
539	A	552	ILE	0	-0.032	-0.018	66.894	0.000	0.000	0.000	0.000	0.000	0.000
540	A	553	ALA	0	0.002	0.004	64.076	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	554	GLY	0	-0.005	0.019	62.696	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	555	ASN	0	-0.067	-0.051	61.485	0.001	0.001	0.000	0.000	0.000	0.000
543	A	556	ASP	-1	-0.826	-0.918	56.710	-0.031	-0.031	0.000	0.000	0.000	0.000
544	A	557	GLY	0	-0.069	-0.038	57.848	0.001	0.001	0.000	0.000	0.000	0.000
545	A	558	GLY	0	0.077	0.039	58.969	0.001	0.001	0.000	0.000	0.000	0.000
546	A	559	THR	0	0.009	0.009	58.966	0.001	0.001	0.000	0.000	0.000	0.000
547	A	560	GLN	0	-0.005	0.013	59.585	0.000	0.000	0.000	0.000	0.000	0.000
548	A	561	ALA	0	-0.013	-0.009	62.337	0.001	0.001	0.000	0.000	0.000	0.000
549	A	562	LEU	0	-0.010	-0.002	64.163	0.001	0.001	0.000	0.000	0.000	0.000
550	A	563	HIS	0	0.011	-0.026	63.151	0.001	0.001	0.000	0.000	0.000	0.000
551	A	564	ALA	0	-0.011	0.014	66.406	0.001	0.001	0.000	0.000	0.000	0.000
552	A	565	VAL	0	0.028	0.008	68.068	0.001	0.001	0.000	0.000	0.000	0.000
553	A	566	LEU	0	-0.009	0.000	69.888	0.001	0.001	0.000	0.000	0.000	0.000
554	A	567	ASP	-1	-0.907	-0.937	68.185	-0.021	-0.021	0.000	0.000	0.000	0.000
555	A	568	LEU	0	-0.077	-0.043	69.751	0.000	0.000	0.000	0.000	0.000	0.000
556	A	569	GLU	-1	-0.866	-0.945	73.657	-0.016	-0.016	0.000	0.000	0.000	0.000
557	A	570	ARG	1	0.959	0.988	75.981	0.017	0.017	0.000	0.000	0.000	0.000
558	A	571	MET	0	0.048	0.012	75.503	0.000	0.000	0.000	0.000	0.000	0.000
559	A	572	LEU	0	-0.013	-0.006	73.795	0.000	0.000	0.000	0.000	0.000	0.000
560	A	573	GLY	0	0.016	0.019	78.327	0.000	0.000	0.000	0.000	0.000	0.000
561	A	574	ASP	-1	-0.918	-0.945	81.198	-0.014	-0.014	0.000	0.000	0.000	0.000
562	A	575	ARG	1	0.799	0.906	77.455	0.016	0.016	0.000	0.000	0.000	0.000
563	A	576	GLY	0	0.005	-0.003	82.513	0.000	0.000	0.000	0.000	0.000	0.000
564	A	577	PHE	0	-0.071	-0.012	79.075	0.000	0.000	0.000	0.000	0.000	0.000
565	A	578	SER	0	0.026	0.011	81.162	0.000	0.000	0.000	0.000	0.000	0.000
566	A	579	ARG	1	0.927	0.929	78.603	0.016	0.016	0.000	0.000	0.000	0.000
567	A	580	ALA	0	0.012	0.009	77.315	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	581	ASP	-1	-0.812	-0.910	77.067	-0.015	-0.015	0.000	0.000	0.000	0.000
569	A	582	ILE	0	-0.027	-0.016	73.674	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	583	VAL	0	-0.004	-0.002	72.493	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	584	ASN	0	-0.040	-0.039	71.671	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	585	VAL	0	-0.022	0.004	70.884	0.000	0.000	0.000	0.000	0.000	0.000
573	A	586	ALA	0	-0.008	-0.004	68.759	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	587	GLY	0	-0.017	0.006	67.276	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	588	ASN	0	-0.014	-0.015	65.388	0.000	0.000	0.000	0.000	0.000	0.000
576	A	589	ASN	0	0.039	0.014	58.710	0.000	0.000	0.000	0.000	0.000	0.000
577	A	590	GLY	0	-0.020	-0.019	61.792	0.001	0.001	0.000	0.000	0.000	0.000
578	A	591	GLY	0	0.074	0.059	62.791	0.000	0.000	0.000	0.000	0.000	0.000
579	A	592	ALA	0	0.036	0.014	63.461	0.001	0.001	0.000	0.000	0.000	0.000
580	A	593	GLN	0	-0.042	-0.037	62.351	0.000	0.000	0.000	0.000	0.000	0.000
581	A	594	ALA	0	-0.050	-0.028	65.196	0.001	0.001	0.000	0.000	0.000	0.000
582	A	595	LEU	0	0.042	0.019	68.077	0.001	0.001	0.000	0.000	0.000	0.000
583	A	596	LYS	1	0.945	0.970	64.230	0.023	0.023	0.000	0.000	0.000	0.000
584	A	597	ALA	0	-0.030	-0.010	68.542	0.000	0.000	0.000	0.000	0.000	0.000
585	A	598	VAL	0	0.042	0.023	70.435	0.001	0.001	0.000	0.000	0.000	0.000
586	A	599	LEU	0	0.008	-0.003	73.257	0.000	0.000	0.000	0.000	0.000	0.000
587	A	600	GLU	-1	-0.942	-0.977	69.354	-0.019	-0.019	0.000	0.000	0.000	0.000
588	A	601	HIS	0	-0.058	-0.028	70.973	0.000	0.000	0.000	0.000	0.000	0.000
589	A	602	GLU	-1	-0.806	-0.893	75.173	-0.014	-0.014	0.000	0.000	0.000	0.000
590	A	603	ALA	0	0.014	0.006	78.067	0.000	0.000	0.000	0.000	0.000	0.000
591	A	604	THR	0	0.028	0.000	77.514	0.000	0.000	0.000	0.000	0.000	0.000
592	A	605	LEU	0	-0.002	-0.001	75.966	0.000	0.000	0.000	0.000	0.000	0.000
593	A	606	ASN	0	-0.017	0.002	79.855	0.000	0.000	0.000	0.000	0.000	0.000
594	A	607	GLU	-1	-0.948	-0.971	82.899	-0.013	-0.013	0.000	0.000	0.000	0.000
595	A	608	ARG	1	0.864	0.947	76.710	0.014	0.014	0.000	0.000	0.000	0.000
596	A	609	GLY	0	0.011	0.009	82.784	0.000	0.000	0.000	0.000	0.000	0.000
597	A	610	PHE	0	-0.038	-0.016	79.028	0.000	0.000	0.000	0.000	0.000	0.000
598	A	611	SER	0	0.008	-0.002	82.548	0.000	0.000	0.000	0.000	0.000	0.000
599	A	612	ARG	1	0.882	0.915	81.419	0.014	0.014	0.000	0.000	0.000	0.000
600	A	613	ALA	0	0.017	-0.007	80.469	0.000	0.000	0.000	0.000	0.000	0.000
601	A	614	ASP	-1	-0.837	-0.904	79.772	-0.014	-0.014	0.000	0.000	0.000	0.000
602	A	615	ILE	0	0.011	0.013	75.841	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	616	VAL	0	0.004	0.009	75.362	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	617	LYS	1	0.950	0.972	75.003	0.014	0.014	0.000	0.000	0.000	0.000
605	A	618	ILE	0	-0.036	-0.016	72.440	0.000	0.000	0.000	0.000	0.000	0.000
606	A	619	ALA	0	-0.041	-0.032	71.154	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	620	GLY	0	-0.008	0.023	70.375	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	621	ASN	0	-0.032	-0.022	68.011	0.000	0.000	0.000	0.000	0.000	0.000
609	A	622	GLY	0	0.041	0.019	64.203	0.000	0.000	0.000	0.000	0.000	0.000
610	A	623	GLY	0	-0.035	-0.029	63.905	0.000	0.000	0.000	0.000	0.000	0.000
611	A	624	GLY	0	0.062	0.049	64.692	0.000	0.000	0.000	0.000	0.000	0.000
612	A	625	ALA	0	-0.005	-0.016	65.163	0.000	0.000	0.000	0.000	0.000	0.000
613	A	626	GLN	0	-0.049	-0.031	62.863	0.000	0.000	0.000	0.000	0.000	0.000
614	A	627	ALA	0	0.002	0.001	66.179	0.001	0.001	0.000	0.000	0.000	0.000
615	A	628	LEU	0	0.043	0.027	69.182	0.001	0.001	0.000	0.000	0.000	0.000
616	A	629	LYS	1	0.923	0.976	66.786	0.021	0.021	0.000	0.000	0.000	0.000
617	A	630	ALA	0	-0.033	-0.022	68.239	0.000	0.000	0.000	0.000	0.000	0.000
618	A	631	VAL	0	-0.025	-0.008	70.110	0.000	0.000	0.000	0.000	0.000	0.000
619	A	632	LEU	0	-0.031	-0.013	72.783	0.001	0.001	0.000	0.000	0.000	0.000
620	A	633	GLU	-1	-0.963	-0.987	68.078	-0.018	-0.018	0.000	0.000	0.000	0.000
621	A	634	HIS	0	-0.070	-0.051	69.297	0.000	0.000	0.000	0.000	0.000	0.000
622	A	635	GLU	-1	-0.821	-0.907	74.042	-0.013	-0.013	0.000	0.000	0.000	0.000
623	A	636	ALA	0	0.063	0.039	77.380	0.000	0.000	0.000	0.000	0.000	0.000
624	A	637	THR	0	-0.002	-0.025	75.708	0.000	0.000	0.000	0.000	0.000	0.000
625	A	638	LEU	0	-0.029	-0.016	74.513	0.000	0.000	0.000	0.000	0.000	0.000
626	A	639	ASP	-1	-0.880	-0.935	78.243	-0.011	-0.011	0.000	0.000	0.000	0.000
627	A	640	GLU	-1	-0.953	-0.957	79.466	-0.012	-0.012	0.000	0.000	0.000	0.000
628	A	641	ARG	1	0.846	0.922	73.821	0.013	0.013	0.000	0.000	0.000	0.000
629	A	642	GLY	0	-0.036	-0.014	80.918	0.000	0.000	0.000	0.000	0.000	0.000
630	A	643	PHE	0	-0.067	-0.020	77.333	0.000	0.000	0.000	0.000	0.000	0.000
631	A	644	SER	0	0.025	0.017	81.625	0.000	0.000	0.000	0.000	0.000	0.000
632	A	645	ARG	1	0.903	0.936	80.991	0.012	0.012	0.000	0.000	0.000	0.000
633	A	646	ALA	0	0.028	0.002	80.834	0.000	0.000	0.000	0.000	0.000	0.000
634	A	647	ASP	-1	-0.825	-0.912	79.567	-0.013	-0.013	0.000	0.000	0.000	0.000
635	A	648	ILE	0	-0.029	-0.016	76.134	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	649	VAL	0	-0.039	-0.017	75.969	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	650	ARG	1	0.821	0.896	76.124	0.013	0.013	0.000	0.000	0.000	0.000
638	A	651	ILE	0	-0.031	-0.005	71.948	0.000	0.000	0.000	0.000	0.000	0.000
639	A	652	ALA	0	-0.001	-0.004	71.500	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	653	GLY	0	0.002	0.029	71.287	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	654	ASN	0	-0.038	-0.033	69.310	0.000	0.000	0.000	0.000	0.000	0.000
642	A	655	GLY	0	0.050	0.022	65.975	0.000	0.000	0.000	0.000	0.000	0.000
643	A	656	GLY	0	-0.042	-0.034	64.422	0.000	0.000	0.000	0.000	0.000	0.000
644	A	657	GLY	0	0.064	0.045	65.183	0.000	0.000	0.000	0.000	0.000	0.000
645	A	658	ALA	0	0.005	-0.019	65.439	0.000	0.000	0.000	0.000	0.000	0.000
646	A	659	GLN	0	-0.055	-0.038	62.005	0.000	0.000	0.000	0.000	0.000	0.000
647	A	660	ALA	0	-0.012	-0.004	65.456	0.000	0.000	0.000	0.000	0.000	0.000
648	A	661	LEU	0	0.062	0.036	68.401	0.001	0.001	0.000	0.000	0.000	0.000
649	A	662	LYS	1	0.966	0.993	63.936	0.020	0.020	0.000	0.000	0.000	0.000
650	A	663	ALA	0	-0.031	-0.003	66.752	0.000	0.000	0.000	0.000	0.000	0.000
651	A	664	VAL	0	0.034	0.020	68.251	0.000	0.000	0.000	0.000	0.000	0.000
652	A	665	LEU	0	-0.001	-0.002	70.649	0.001	0.001	0.000	0.000	0.000	0.000
653	A	666	GLU	-1	-0.947	-0.976	64.724	-0.017	-0.017	0.000	0.000	0.000	0.000
654	A	667	HIS	0	-0.086	-0.068	65.449	0.000	0.000	0.000	0.000	0.000	0.000
655	A	668	GLY	0	0.055	0.039	70.323	0.000	0.000	0.000	0.000	0.000	0.000
656	A	669	PRO	0	0.014	0.014	72.814	0.000	0.000	0.000	0.000	0.000	0.000
657	A	670	THR	0	0.066	0.010	70.688	0.000	0.000	0.000	0.000	0.000	0.000
658	A	671	LEU	0	-0.065	-0.028	70.717	0.000	0.000	0.000	0.000	0.000	0.000
659	A	672	ASN	0	0.065	0.030	74.426	0.000	0.000	0.000	0.000	0.000	0.000
660	A	673	GLU	-1	-0.923	-0.951	75.660	-0.011	-0.011	0.000	0.000	0.000	0.000
661	A	674	ARG	1	0.805	0.900	69.476	0.013	0.013	0.000	0.000	0.000	0.000
662	A	675	GLY	0	0.004	0.009	76.769	0.000	0.000	0.000	0.000	0.000	0.000
663	A	676	PHE	0	-0.094	-0.036	73.891	0.000	0.000	0.000	0.000	0.000	0.000
664	A	677	ASN	0	0.057	0.033	78.569	0.000	0.000	0.000	0.000	0.000	0.000
665	A	678	LEU	0	0.076	0.021	79.031	0.000	0.000	0.000	0.000	0.000	0.000
666	A	679	THR	0	0.039	0.004	79.368	0.000	0.000	0.000	0.000	0.000	0.000
667	A	680	ASP	-1	-0.833	-0.909	77.658	-0.012	-0.012	0.000	0.000	0.000	0.000
668	A	681	ILE	0	-0.068	-0.036	74.301	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	682	VAL	0	0.006	0.001	74.651	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	683	GLU	-1	-0.820	-0.894	75.498	-0.013	-0.013	0.000	0.000	0.000	0.000
671	A	684	MET	0	-0.101	-0.045	71.868	0.000	0.000	0.000	0.000	0.000	0.000
672	A	685	ALA	0	-0.033	-0.020	70.809	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	686	ALA	0	-0.019	0.016	71.356	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	687	ASN	0	0.014	0.008	69.888	0.000	0.000	0.000	0.000	0.000	0.000
675	A	688	SER	0	-0.016	-0.010	65.141	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	689	GLY	0	-0.018	-0.017	64.257	0.000	0.000	0.000	0.000	0.000	0.000
677	A	690	GLY	0	0.062	0.042	65.153	0.000	0.000	0.000	0.000	0.000	0.000
678	A	691	ALA	0	0.049	0.010	64.269	0.000	0.000	0.000	0.000	0.000	0.000
679	A	692	GLN	0	-0.076	-0.047	60.123	0.000	0.000	0.000	0.000	0.000	0.000
680	A	693	ALA	0	-0.008	0.008	64.020	0.000	0.000	0.000	0.000	0.000	0.000
681	A	694	LEU	0	0.068	0.039	67.141	0.000	0.000	0.000	0.000	0.000	0.000
682	A	695	LYS	1	0.925	0.968	61.648	0.019	0.019	0.000	0.000	0.000	0.000
683	A	696	ALA	0	-0.034	-0.023	63.821	0.000	0.000	0.000	0.000	0.000	0.000
684	A	697	VAL	0	0.026	0.015	65.058	0.000	0.000	0.000	0.000	0.000	0.000
685	A	698	LEU	0	-0.015	-0.001	65.922	0.001	0.001	0.000	0.000	0.000	0.000
686	A	699	GLU	-1	-0.924	-0.968	61.398	-0.017	-0.017	0.000	0.000	0.000	0.000
687	A	700	HIS	0	-0.087	-0.059	61.070	0.001	0.001	0.000	0.000	0.000	0.000
688	A	701	GLY	0	0.026	0.020	66.237	0.000	0.000	0.000	0.000	0.000	0.000
689	A	702	PRO	0	0.017	-0.008	68.445	0.000	0.000	0.000	0.000	0.000	0.000
690	A	703	THR	0	0.034	0.023	65.776	0.001	0.001	0.000	0.000	0.000	0.000
691	A	704	LEU	0	-0.028	-0.026	67.689	0.000	0.000	0.000	0.000	0.000	0.000
692	A	705	ARG	1	0.923	0.976	70.642	0.011	0.011	0.000	0.000	0.000	0.000
693	A	706	GLN	0	-0.012	-0.010	70.399	0.000	0.000	0.000	0.000	0.000	0.000
694	A	707	ARG	1	0.839	0.912	64.556	0.013	0.013	0.000	0.000	0.000	0.000
695	A	708	GLY	0	0.011	0.018	72.716	0.000	0.000	0.000	0.000	0.000	0.000
696	A	709	LEU	0	-0.059	-0.013	71.781	0.000	0.000	0.000	0.000	0.000	0.000
697	A	710	SER	0	-0.053	-0.008	75.597	0.000	0.000	0.000	0.000	0.000	0.000
698	A	711	LEU	0	0.032	-0.002	76.575	0.000	0.000	0.000	0.000	0.000	0.000
699	A	712	ILE	0	0.082	0.033	77.089	0.000	0.000	0.000	0.000	0.000	0.000
700	A	713	ASP	-1	-0.740	-0.878	75.339	-0.011	-0.011	0.000	0.000	0.000	0.000
701	A	714	ILE	0	-0.076	-0.032	71.554	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	715	VAL	0	0.046	0.020	72.957	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	716	GLU	-1	-0.871	-0.909	74.930	-0.012	-0.012	0.000	0.000	0.000	0.000
704	A	717	ILE	0	-0.068	-0.048	69.351	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	718	ALA	0	-0.023	-0.031	69.766	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	719	SER	0	-0.048	-0.040	70.299	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	720	ASN	0	0.040	0.050	71.607	0.000	0.000	0.000	0.000	0.000	0.000
708	A	721	GLY	0	-0.071	-0.034	69.015	0.000	0.000	0.000	0.000	0.000	0.000
709	A	722	GLY	0	-0.017	-0.008	66.615	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	723	ALA	0	0.054	0.005	63.052	0.000	0.000	0.000	0.000	0.000	0.000
711	A	724	GLN	0	-0.070	-0.044	59.249	0.000	0.000	0.000	0.000	0.000	0.000
712	A	725	ALA	0	0.020	0.004	62.616	0.000	0.000	0.000	0.000	0.000	0.000
713	A	726	LEU	0	0.061	0.053	65.639	0.000	0.000	0.000	0.000	0.000	0.000
714	A	727	LYS	1	0.939	0.964	58.482	0.020	0.020	0.000	0.000	0.000	0.000
715	A	728	ALA	0	-0.056	-0.020	62.124	0.000	0.000	0.000	0.000	0.000	0.000
716	A	729	VAL	0	0.066	0.033	63.109	0.000	0.000	0.000	0.000	0.000	0.000
717	A	730	LEU	0	-0.019	0.003	61.963	0.001	0.001	0.000	0.000	0.000	0.000
718	A	731	LYS	1	0.911	0.966	55.551	0.019	0.019	0.000	0.000	0.000	0.000
719	A	732	TYR	0	0.029	-0.005	57.414	0.000	0.000	0.000	0.000	0.000	0.000
720	A	733	GLY	0	0.057	0.052	63.710	0.000	0.000	0.000	0.000	0.000	0.000
721	A	734	PRO	0	0.016	-0.005	65.429	0.000	0.000	0.000	0.000	0.000	0.000
722	A	735	VAL	0	0.049	0.027	62.400	0.000	0.000	0.000	0.000	0.000	0.000
723	A	736	LEU	0	-0.024	-0.018	65.804	0.000	0.000	0.000	0.000	0.000	0.000
724	A	737	MET	0	0.007	0.005	68.253	0.000	0.000	0.000	0.000	0.000	0.000
725	A	738	GLN	0	-0.031	-0.011	65.212	0.000	0.000	0.000	0.000	0.000	0.000
726	A	739	ALA	0	-0.052	-0.015	67.958	0.000	0.000	0.000	0.000	0.000	0.000
727	A	740	GLY	0	-0.001	0.001	70.032	0.000	0.000	0.000	0.000	0.000	0.000
728	A	741	ARG	1	0.838	0.934	69.207	0.012	0.012	0.000	0.000	0.000	0.000
729	A	742	SER	0	0.032	0.015	73.401	0.000	0.000	0.000	0.000	0.000	0.000
730	A	743	ASN	0	0.033	-0.017	74.427	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	744	GLU	-1	-0.836	-0.928	75.217	-0.010	-0.010	0.000	0.000	0.000	0.000
732	A	745	GLU	-1	-0.874	-0.929	74.029	-0.011	-0.011	0.000	0.000	0.000	0.000
733	A	746	ILE	0	-0.052	-0.031	69.498	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	747	VAL	0	0.037	0.025	71.280	-0.001	-0.001	0.000	0.000	0.000	0.000
735	A	748	HIS	0	0.043	0.035	73.612	0.000	0.000	0.000	0.000	0.000	0.000
736	A	749	VAL	0	-0.059	-0.039	69.341	-0.001	-0.001	0.000	0.000	0.000	0.000
737	A	750	ALA	0	-0.011	-0.027	68.424	-0.001	-0.001	0.000	0.000	0.000	0.000
738	A	751	ALA	0	0.041	0.036	69.752	-0.001	-0.001	0.000	0.000	0.000	0.000
739	A	752	ARG	1	0.926	0.955	70.737	0.014	0.014	0.000	0.000	0.000	0.000
740	A	753	ARG	1	0.999	1.002	67.509	0.016	0.016	0.000	0.000	0.000	0.000
741	A	754	GLY	0	-0.012	-0.015	65.065	0.000	0.000	0.000	0.000	0.000	0.000
742	A	755	GLY	0	0.039	0.038	66.029	0.000	0.000	0.000	0.000	0.000	0.000
743	A	756	ALA	0	-0.003	-0.013	62.091	0.000	0.000	0.000	0.000	0.000	0.000
744	A	757	GLY	0	-0.033	-0.032	61.772	0.000	0.000	0.000	0.000	0.000	0.000
745	A	758	ARG	1	0.922	0.968	62.789	0.015	0.015	0.000	0.000	0.000	0.000
746	A	759	ILE	0	0.052	0.037	64.247	0.000	0.000	0.000	0.000	0.000	0.000
747	A	760	ARG	1	0.933	0.961	58.540	0.020	0.020	0.000	0.000	0.000	0.000
748	A	761	LYS	1	0.915	0.955	61.284	0.017	0.017	0.000	0.000	0.000	0.000
749	A	762	MET	0	-0.003	0.012	63.169	0.000	0.000	0.000	0.000	0.000	0.000
750	A	763	VAL	0	-0.006	0.002	61.509	0.000	0.000	0.000	0.000	0.000	0.000
751	A	764	ALA	0	-0.008	-0.009	59.491	0.000	0.000	0.000	0.000	0.000	0.000
752	A	765	PRO	0	0.006	0.008	60.142	0.000	0.000	0.000	0.000	0.000	0.000
753	A	766	LEU	0	-0.033	-0.003	62.015	0.000	0.000	0.000	0.000	0.000	0.000
754	A	767	LEU	0	-0.067	-0.026	57.225	0.000	0.000	0.000	0.000	0.000	0.000
755	A	768	NME	0	0.016	0.018	55.854	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE )