FMO DATABASE

FMODB ID: G5521

Calculation Name: 5XWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q482G5

Base Structure: X-ray

Registration Date: 2023-09-21

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

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7380032.723216
FMO2-HF: Nuclear repulsion	7216194.213238
FMO2-HF: Total energy	-163838.509978
FMO2-MP2: Total energy	-164310.653939

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:1:MET)

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

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.
2.065	5.661	0.24	-1.188	-2.646	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.026

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	3	GLN	0	-0.056	-0.045	3.638	0.151	1.649	-0.003	-0.534	-0.961	0.001
4	A	4	LEU	0	0.014	0.022	6.562	0.030	0.030	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.018	-0.017	9.532	0.031	0.031	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.039	-0.005	13.066	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.016	-0.015	15.934	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.005	-0.005	19.337	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.026	0.041	19.963	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.011	-0.009	23.963	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.919	0.943	27.093	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.049	0.039	23.439	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.041	-0.048	27.271	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.004	0.012	28.264	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.862	-0.931	28.526	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.012	0.013	23.059	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.015	-0.003	24.916	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.037	-0.024	22.614	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.034	0.030	20.030	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.078	0.035	23.329	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.004	-0.001	23.158	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.952	0.988	19.940	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.070	-0.040	23.264	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.059	0.023	26.249	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.016	0.020	25.334	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.010	-0.029	24.229	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.856	0.929	28.133	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.045	0.026	30.921	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.024	-0.016	27.632	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.006	31.780	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.006	-0.006	33.649	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.020	0.006	35.125	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.007	-0.010	35.017	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.011	0.004	36.983	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.044	-0.004	39.704	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.037	0.035	41.734	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.008	-0.020	44.161	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.002	-0.001	40.110	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.027	0.015	36.568	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.945	0.999	35.215	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.028	-0.018	30.604	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.050	0.015	31.150	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.024	-0.019	26.802	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.018	-0.003	25.856	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.033	-0.016	19.360	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.040	0.029	19.622	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.005	-0.017	17.354	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.853	-0.940	14.750	0.326	0.326	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.901	-0.972	18.180	0.350	0.350	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.006	0.001	20.412	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.023	0.008	19.793	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.019	0.010	19.142	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.031	0.005	23.969	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.033	0.010	25.385	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.008	-0.008	24.848	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.006	0.000	27.958	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.038	0.006	29.846	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.945	0.984	29.605	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.078	-0.040	31.075	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.076	-0.039	33.592	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.019	0.006	36.082	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.031	0.000	34.928	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.928	-0.957	35.547	0.066	0.066	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.023	-0.031	29.762	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.048	-0.019	33.694	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.018	-0.014	26.774	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.019	-0.020	30.329	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.844	-0.917	28.230	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.029	-0.023	23.875	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.013	0.010	24.106	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.048	-0.020	24.346	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.921	-0.962	26.759	0.051	0.051	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.048	-0.019	29.983	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.021	-0.003	31.808	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.024	-0.002	33.882	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.044	-0.020	36.439	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.022	-0.006	39.407	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.066	-0.056	40.086	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.002	41.897	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.015	0.000	42.830	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.021	-0.015	40.414	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.014	0.005	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.008	-0.004	40.643	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.008	0.021	38.828	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.944	0.963	40.849	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.919	0.958	37.644	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.033	0.016	38.055	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.025	0.003	33.922	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.918	-0.951	28.691	0.183	0.183	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.036	-0.021	29.296	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.042	0.017	19.567	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.020	-0.002	24.304	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.044	0.026	20.183	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.038	0.010	16.258	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.066	0.023	19.668	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.033	-0.039	22.077	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.060	-0.041	24.111	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.058	0.038	25.654	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.001	0.006	26.406	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.920	0.953	26.755	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.032	0.004	29.800	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.043	0.021	29.372	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.039	-0.011	32.252	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.029	0.019	33.937	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.027	0.008	35.917	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.054	-0.014	33.367	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.009	-0.006	37.524	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.009	0.014	39.834	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.052	-0.031	39.789	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.912	-0.943	41.941	0.076	0.076	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	-0.015	41.072	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.928	-0.970	39.996	0.097	0.097	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.006	-0.016	34.931	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.001	0.011	31.096	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.011	29.553	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.033	-0.001	26.361	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.013	-0.003	23.414	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.952	-0.965	16.675	0.494	0.494	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.027	-0.008	17.963	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.946	0.968	14.896	-0.681	-0.681	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.071	-0.026	19.353	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.886	0.939	22.561	-0.290	-0.290	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.902	-0.927	20.525	0.420	0.420	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.829	0.908	21.062	-0.358	-0.358	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.021	0.023	25.304	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.051	-0.045	29.062	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.071	0.036	31.563	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.030	0.019	34.466	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.022	-0.007	32.960	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.016	-0.003	35.007	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.877	-0.942	37.523	0.101	0.101	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.008	-0.003	39.383	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.042	-0.030	36.865	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.019	-0.003	41.005	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.021	-0.026	43.393	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.030	0.012	42.238	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.886	-0.949	45.771	0.075	0.075	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.020	-0.006	41.422	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.947	-0.966	42.724	0.096	0.096	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.005	-0.017	36.819	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.956	-0.973	38.245	0.118	0.118	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.001	-0.019	33.609	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.017	0.010	33.036	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.925	-0.951	28.195	0.234	0.234	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.013	0.010	28.543	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.931	0.957	32.239	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.872	-0.941	33.046	0.157	0.157	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.035	-0.010	27.378	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.043	0.012	26.754	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.007	-0.015	28.236	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.005	-0.017	30.060	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.940	0.974	33.519	-0.111	-0.111	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.006	-0.009	34.598	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.887	0.951	38.296	-0.095	-0.095	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.004	0.005	41.692	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.868	0.953	42.516	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.021	0.015	45.167	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.008	0.004	42.003	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.085	-0.050	46.732	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.026	-0.003	47.548	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.052	-0.029	48.561	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.008	-0.009	49.360	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.019	0.028	43.308	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.008	0.003	46.023	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.010	0.002	39.851	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.787	-0.872	38.861	0.110	0.110	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.002	-0.019	37.611	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.019	-0.006	36.571	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.008	-0.001	30.743	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.048	-0.038	30.645	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.094	0.050	32.196	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.032	-0.045	26.628	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.001	-0.002	31.605	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.061	0.054	34.128	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.013	0.004	32.088	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.021	-0.006	33.599	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.045	0.026	35.336	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.036	-0.028	38.219	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.001	0.000	33.880	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.025	0.044	38.167	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.024	0.015	40.700	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.018	-0.014	42.562	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.030	-0.006	41.792	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.028	0.017	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.886	-0.957	47.378	0.057	0.057	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.024	0.004	50.112	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.001	-0.005	50.216	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.008	0.007	45.760	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.030	-0.010	48.864	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.006	-0.003	42.407	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.934	-0.970	45.964	0.067	0.067	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.063	-0.036	41.098	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.890	-0.951	43.226	0.085	0.085	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.050	-0.022	41.675	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.910	-0.958	39.475	0.084	0.084	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.046	-0.007	37.176	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.008	-0.010	32.619	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.068	-0.053	30.944	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.962	0.988	32.982	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.078	0.048	32.212	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.022	-0.015	27.719	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.021	0.007	32.438	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.785	-0.857	36.004	0.087	0.087	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.022	-0.019	30.313	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.007	0.001	34.097	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.019	0.002	35.518	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.884	-0.929	36.874	0.071	0.071	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.033	-0.020	33.511	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.021	-0.005	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.966	1.008	39.835	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.832	0.913	37.977	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.022	-0.004	36.434	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.015	-0.010	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.022	0.026	42.901	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.034	-0.023	43.725	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.005	0.000	43.139	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.063	-0.036	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.022	0.005	42.478	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.014	0.000	45.650	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.887	-0.961	45.473	0.069	0.069	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.112	-0.116	39.261	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.947	0.991	42.937	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.044	0.032	45.660	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.008	-0.016	41.061	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.002	0.008	46.143	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.014	0.006	45.055	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.026	-0.012	48.128	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.080	0.053	48.796	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.882	0.942	49.531	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.063	-0.044	46.976	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.012	-0.003	45.733	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.010	-0.028	40.064	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.041	-0.014	43.404	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.044	-0.021	41.097	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.028	-0.011	38.799	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.906	-0.961	40.211	0.044	0.044	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.947	0.967	36.243	-0.051	-0.051	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.004	-0.009	32.544	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.043	-0.008	31.397	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.022	-0.003	27.494	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.789	-0.884	29.147	0.090	0.090	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.033	0.020	25.703	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.873	-0.953	22.827	0.185	0.185	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.016	-0.002	24.837	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.018	-0.034	22.743	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.095	-0.031	20.851	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.022	0.012	21.971	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.037	-0.031	23.266	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.060	0.024	19.437	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.036	0.007	19.559	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.013	0.012	24.196	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.046	0.012	24.579	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.001	-0.006	23.310	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.011	-0.002	25.336	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.002	28.676	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.031	-0.018	25.205	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.811	0.893	26.842	0.078	0.078	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.040	0.056	29.135	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.102	-0.070	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.947	-0.980	32.579	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.001	0.004	27.067	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.030	0.030	30.334	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.009	0.003	26.288	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.030	-0.035	28.467	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.043	0.010	27.917	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.028	-0.008	28.905	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.078	0.046	31.056	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.844	0.899	34.746	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.030	-0.024	37.849	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.015	0.016	32.491	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.016	0.002	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.058	-0.048	27.997	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.045	0.016	31.020	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.759	-0.878	26.140	0.148	0.148	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.824	0.929	29.359	-0.072	-0.072	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.001	-0.009	31.836	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.019	-0.012	26.589	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.010	-0.007	30.651	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.829	-0.901	32.742	0.051	0.051	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.062	-0.040	30.963	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.008	-0.008	28.629	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.925	-0.959	32.560	0.028	0.028	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.862	0.927	36.064	-0.047	-0.047	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.056	-0.012	29.677	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.005	0.011	35.037	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.014	-0.001	33.280	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.856	-0.903	35.375	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.017	-0.002	32.906	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.067	-0.050	36.240	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.015	0.001	32.698	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.925	0.948	36.626	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.873	-0.944	37.282	0.038	0.038	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.952	-0.980	33.878	0.052	0.052	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.002	0.005	32.303	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.002	0.005	30.835	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.002	0.012	31.922	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.016	0.003	29.790	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.022	-0.015	33.078	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.003	0.016	32.971	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.874	0.937	33.614	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.019	-0.004	34.075	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.024	0.016	30.169	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.039	-0.021	34.158	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.024	-0.011	32.938	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.015	0.006	32.724	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.809	-0.891	33.562	0.050	0.050	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.009	-0.006	33.775	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.842	-0.901	33.333	0.093	0.093	0.000	0.000	0.000	0.000
309	A	309	MET	0	0.003	-0.008	29.844	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.063	-0.030	30.193	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	HIS	0	-0.005	-0.003	31.300	0.015	0.015	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.023	0.004	28.911	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.021	0.020	25.738	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.883	-0.956	22.450	0.259	0.259	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.029	0.005	22.791	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.012	-0.003	24.969	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.045	-0.021	17.723	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	THR	0	0.016	-0.002	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.009	0.011	22.928	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.007	0.003	22.253	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.031	-0.032	19.003	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	THR	0	0.014	-0.005	22.496	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.009	-0.006	25.651	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.051	-0.017	21.393	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.029	-0.022	23.277	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.007	0.019	28.452	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.016	-0.012	31.446	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.015	-0.013	34.025	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.024	-0.045	31.846	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.000	0.004	29.435	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.031	-0.007	30.387	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.014	0.013	26.402	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.847	0.878	30.137	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.021	-0.018	32.020	0.008	0.008	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.052	0.033	25.949	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.012	-0.005	26.938	0.014	0.014	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.007	-0.007	25.215	0.022	0.022	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.012	-0.022	22.724	0.025	0.025	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.778	0.855	22.086	-0.140	-0.140	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.055	-0.012	23.097	0.009	0.009	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.887	0.957	19.049	-0.291	-0.291	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.855	-0.914	14.915	0.599	0.599	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.009	0.024	14.609	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.779	-0.899	16.871	0.203	0.203	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.835	0.869	17.085	-0.381	-0.381	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.068	-0.008	19.389	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	347	ASN	0	-0.029	-0.025	19.694	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.011	0.037	15.514	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	349	MET	0	0.005	-0.004	17.236	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.017	0.005	18.920	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.054	-0.029	16.272	-0.041	-0.041	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.751	-0.861	13.732	0.093	0.093	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.001	-0.006	16.872	-0.047	-0.047	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.794	0.892	20.293	-0.082	-0.082	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.814	0.914	11.803	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	VAL	0	0.010	0.014	17.815	-0.037	-0.037	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.049	-0.025	19.859	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.003	0.011	22.962	0.003	0.003	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.945	-0.967	24.684	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.001	-0.008	23.537	0.007	0.007	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.024	-0.003	26.789	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.769	-0.885	23.796	0.121	0.121	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.018	0.023	27.827	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.927	0.966	28.770	-0.101	-0.101	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.892	-0.951	28.877	0.114	0.114	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.025	0.022	29.755	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.015	0.011	23.833	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.055	-0.030	28.003	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.029	0.009	25.313	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.053	0.052	28.165	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.013	0.033	27.314	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.029	0.007	25.005	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.929	0.948	28.276	0.084	0.084	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.006	-0.002	26.678	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.028	0.018	21.940	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.902	0.949	20.114	0.113	0.113	0.000	0.000	0.000	0.000
377	A	377	HIS	0	-0.041	-0.038	14.406	-0.039	-0.039	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.006	-0.006	14.630	0.004	0.004	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.908	-0.943	8.703	-1.097	-1.097	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.039	-0.028	11.054	0.085	0.085	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.869	-0.924	8.570	0.325	0.325	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.002	-0.030	7.525	0.057	0.057	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.091	-0.070	9.469	0.035	0.035	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.004	0.001	7.582	0.236	0.236	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.744	-0.856	9.522	0.370	0.370	0.000	0.000	0.000	0.000
386	A	386	HIS	0	0.030	0.008	12.265	-0.077	-0.077	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.949	0.970	13.140	-0.340	-0.340	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.026	0.043	12.862	-0.080	-0.080	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.027	0.001	10.616	-0.082	-0.082	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.036	-0.003	12.475	-0.100	-0.100	0.000	0.000	0.000	0.000
391	A	391	CYS	0	-0.039	0.017	15.739	-0.057	-0.057	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.019	-0.002	14.482	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.008	-0.004	15.442	-0.058	-0.058	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.013	0.008	16.565	-0.034	-0.034	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.044	0.023	17.921	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.009	0.014	18.218	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.003	0.012	20.105	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.029	-0.007	22.077	0.003	0.003	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.923	-0.962	24.513	-0.121	-0.121	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.097	-0.058	19.338	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	401	PRO	0	0.014	0.007	16.691	0.016	0.016	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.027	0.003	14.184	0.010	0.010	0.000	0.000	0.000	0.000
403	A	403	THR	0	0.064	0.037	9.057	-0.016	-0.016	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.029	-0.001	8.879	0.104	0.104	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.057	0.024	5.356	-0.826	-0.826	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.886	-0.953	3.584	4.257	5.856	0.243	-0.614	-1.227	-0.004
407	A	407	PRO	0	0.039	0.028	4.337	-0.162	0.090	-0.001	-0.019	-0.232	0.000
408	A	408	LYS	1	0.961	0.978	3.943	-0.006	0.241	0.001	-0.021	-0.226	0.000
409	A	409	CYS	0	-0.015	0.027	6.031	-0.262	-0.262	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.017	-0.032	8.094	-0.215	-0.215	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.045	-0.025	7.977	-0.102	-0.102	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.911	0.957	9.960	-0.572	-0.572	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.091	-0.061	12.488	-0.040	-0.040	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.007	-0.002	13.838	-0.060	-0.060	0.000	0.000	0.000	0.000
415	A	415	PRO	0	0.032	0.009	12.033	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.897	-0.925	12.748	0.021	0.021	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.063	-0.038	14.194	-0.023	-0.023	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.038	-0.023	10.500	-0.037	-0.037	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.911	-0.936	14.845	-0.090	-0.090	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.937	0.970	16.914	-0.053	-0.053	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.014	-0.010	17.128	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.015	-0.005	18.089	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	423	GLN	0	-0.013	-0.001	19.936	-0.014	-0.014	0.000	0.000	0.000	0.000
424	A	424	VAL	0	-0.027	0.007	22.886	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.016	-0.007	21.755	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	CYS	0	-0.070	-0.036	24.030	-0.004	-0.004	0.000	0.000	0.000	0.000

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