FMO DATABASE

FMODB ID: V5L71

Calculation Name: 1QVB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QVB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YGA8

Base Structure: X-ray

Registration Date: 2023-09-20

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	481
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10456480.582988
FMO2-HF: Nuclear repulsion	10263676.621168
FMO2-HF: Total energy	-192803.961819
FMO2-MP2: Total energy	-193374.248603

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.
-8.37	-17.294	49.557	-14.523	-26.109	-0.069

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 : -0.065 / q_NPA : -0.020

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	PHE	0	0.010	0.015	3.800	1.324	3.016	-0.026	-0.750	-0.916	0.002
4	A	4	PRO	0	-0.024	-0.020	6.808	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.970	0.969	9.964	-0.888	-0.888	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.941	-0.965	12.423	0.241	0.241	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.048	-0.001	9.928	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.061	-0.027	12.701	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.035	0.023	9.455	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.028	-0.014	13.565	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.030	0.001	15.885	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.007	-0.027	18.445	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.039	-0.009	21.398	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.010	-0.030	24.824	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.045	-0.015	28.142	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.051	0.016	31.708	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.012	0.041	26.810	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.026	-0.016	24.562	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.799	-0.871	30.536	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.053	0.037	33.576	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.017	-0.010	34.899	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.051	-0.016	36.941	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.015	-0.016	39.478	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.020	0.013	43.036	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.042	-0.009	38.628	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.865	-0.926	39.472	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.781	-0.872	39.150	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.047	-0.050	41.111	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.003	0.002	43.138	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.063	0.030	39.090	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.758	-0.887	39.413	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.062	-0.001	34.229	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.026	0.054	38.929	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.011	0.006	40.744	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.033	-0.037	38.741	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.008	-0.002	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	HIS	1	0.764	0.879	40.418	0.052	0.052	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.862	-0.912	43.657	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.018	0.015	45.162	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.861	-0.924	47.225	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.010	-0.012	42.272	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.023	-0.028	42.631	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.050	-0.018	43.696	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.055	-0.029	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.000	0.008	41.299	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.089	-0.036	39.354	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.004	0.000	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.027	-0.027	35.577	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.053	0.028	37.773	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.879	-0.911	35.203	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.020	-0.001	38.005	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.075	0.029	35.499	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.778	-0.901	36.226	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.062	-0.009	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.019	0.004	33.411	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.029	-0.005	29.424	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.052	0.030	31.768	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.006	-0.046	27.884	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.023	0.000	31.880	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.029	-0.041	34.966	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.034	-0.017	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.026	0.013	30.060	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.042	0.034	29.042	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.001	-0.002	29.047	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.803	-0.882	26.150	-0.197	-0.197	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.051	0.018	24.699	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.767	-0.857	24.086	-0.173	-0.173	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.100	-0.046	22.009	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.015	-0.015	20.552	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.806	-0.901	19.345	-0.202	-0.202	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.883	0.950	19.653	0.290	0.290	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.097	-0.060	16.953	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.042	0.025	15.078	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.061	-0.005	15.238	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.027	0.006	13.857	0.080	0.080	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.064	-0.020	16.506	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.059	0.036	18.847	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.781	0.897	21.478	0.060	0.060	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.032	0.015	23.215	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.030	0.002	26.609	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	0.000	29.749	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.806	-0.920	33.526	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.028	0.006	35.949	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.067	-0.074	38.541	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.878	0.934	36.839	0.047	0.047	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.021	0.003	38.058	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.014	-0.006	41.378	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.031	0.032	44.191	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.905	0.951	45.779	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.027	-0.008	47.546	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.007	-0.023	45.638	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.023	0.008	47.623	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.025	-0.013	50.456	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.045	0.003	49.408	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.929	0.929	50.500	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.047	0.036	47.518	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.012	0.010	50.069	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.006	-0.015	47.643	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.934	-0.968	48.115	0.053	0.053	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.861	0.926	48.021	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.762	-0.871	47.839	0.054	0.054	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.883	-0.945	49.891	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.133	-0.068	48.156	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.002	0.012	49.468	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.079	-0.041	44.467	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.015	0.008	44.194	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.005	0.000	43.492	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.034	-0.033	43.638	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.001	0.009	43.571	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.855	-0.896	44.400	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.008	-0.003	43.917	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.871	-0.941	45.140	0.039	0.039	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.861	-0.955	46.427	0.041	0.041	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.982	1.003	47.863	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.016	-0.003	48.113	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.019	0.006	44.125	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.940	-0.966	46.722	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.848	0.904	49.169	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.035	-0.031	44.633	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.838	-0.946	45.461	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.891	-0.923	47.102	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.114	-0.057	48.487	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.013	0.002	44.109	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.021	-0.002	43.910	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.901	0.940	43.633	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.939	-0.952	43.275	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.042	0.027	40.112	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.016	-0.013	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.008	-0.020	38.616	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.928	0.979	35.916	0.054	0.054	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.046	-0.058	33.224	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.019	-0.009	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.966	-0.979	34.295	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.046	0.001	31.668	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.017	-0.039	29.505	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.923	0.988	29.442	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.753	-0.869	29.687	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.022	-0.020	20.749	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.014	-0.008	26.010	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.945	-0.985	27.162	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.704	0.850	25.313	0.127	0.127	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.055	-0.024	24.850	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.836	0.928	18.530	0.167	0.167	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.946	0.971	17.869	-0.147	-0.147	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.058	0.040	22.402	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.044	-0.013	20.383	0.024	0.024	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.031	0.020	24.681	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.031	-0.047	26.693	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.007	-0.005	28.649	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.018	0.011	31.282	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.043	-0.006	25.609	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.016	-0.015	27.984	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.030	0.026	33.433	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.003	-0.005	36.517	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.028	0.023	39.607	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.029	0.022	42.767	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.125	-0.053	44.581	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.051	0.006	42.027	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.053	-0.060	41.063	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.022	0.026	44.680	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.015	0.009	42.685	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.049	0.017	44.796	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.046	-0.019	47.427	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.013	0.008	45.578	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.871	0.933	44.785	0.028	0.028	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.832	0.914	47.910	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.046	-0.011	51.570	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.079	0.065	50.251	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.039	-0.040	47.107	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.908	-0.954	49.171	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.879	0.943	52.476	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.004	-0.018	49.753	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.014	0.019	48.127	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.051	0.016	46.284	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.080	0.019	42.600	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.029	-0.002	36.428	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.050	-0.008	41.340	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.007	0.018	44.209	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.853	-0.931	44.653	0.031	0.031	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.857	-0.943	45.107	0.028	0.028	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.088	-0.054	41.805	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.011	-0.009	41.050	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.051	0.024	41.996	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.796	-0.874	43.858	0.019	0.019	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.016	34.254	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.012	-0.008	39.479	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.832	0.908	40.951	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.056	-0.031	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.015	-0.003	36.748	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.005	0.012	37.825	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.024	0.000	40.202	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.042	0.017	34.846	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.044	-0.013	35.739	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.025	-0.029	36.781	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.878	0.966	39.288	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.054	-0.035	34.269	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.033	0.021	33.647	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.974	-0.993	32.743	0.043	0.043	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.036	-0.010	30.401	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.004	0.024	27.351	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.000	0.000	22.591	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.046	-0.036	20.057	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.056	0.030	26.056	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.020	0.010	25.894	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.005	0.011	27.953	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.039	-0.012	29.380	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.078	0.064	25.028	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.874	-0.928	23.656	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.036	0.008	27.284	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.039	-0.016	26.761	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.038	0.027	27.191	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.004	0.008	30.373	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.010	0.009	32.216	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.889	-0.958	30.677	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.017	-0.008	31.746	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.009	0.021	34.623	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.025	-0.023	37.795	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.005	0.003	36.174	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.054	-0.017	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.062	0.020	36.247	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.915	0.952	37.436	0.038	0.038	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.012	-0.008	34.576	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.043	0.027	34.896	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.015	0.012	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.013	0.026	36.713	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.044	-0.040	38.750	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.043	0.018	40.517	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.035	-0.021	41.576	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.009	-0.011	41.241	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.003	-0.005	42.392	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.050	0.021	39.961	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.900	-0.936	41.773	0.020	0.020	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.021	-0.019	43.127	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.005	38.010	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.893	-0.946	38.796	0.037	0.037	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.914	0.971	40.202	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.012	0.000	38.808	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.971	0.997	34.727	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.911	0.938	36.969	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.041	-0.047	39.330	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.011	0.023	34.842	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.001	0.010	34.215	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.038	0.015	35.909	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.028	0.018	37.072	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	HIS	1	0.818	0.873	30.395	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.013	-0.001	34.824	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.773	0.859	36.481	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.001	0.003	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.069	-0.062	30.654	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.783	-0.886	35.066	0.088	0.088	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.029	-0.037	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.009	0.023	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.786	0.886	30.290	-0.136	-0.136	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.824	0.910	35.903	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.041	0.012	38.151	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.037	0.031	32.808	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.858	0.930	32.992	-0.106	-0.106	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.852	0.924	28.449	-0.061	-0.061	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.013	0.012	24.920	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.015	-0.005	27.538	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.039	0.016	26.194	0.013	0.013	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.064	-0.035	25.760	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.041	0.044	22.409	0.019	0.019	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.013	-0.024	22.952	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.030	0.034	22.324	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.008	-0.001	20.227	0.010	0.010	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.002	0.006	20.398	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.008	0.009	18.388	0.023	0.023	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.034	-0.030	20.527	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.754	-0.852	19.585	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	-0.007	24.245	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	0.002	26.449	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.873	-0.931	27.280	0.045	0.045	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.020	0.017	28.006	0.011	0.011	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.095	-0.035	29.605	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.042	-0.005	31.696	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.888	-0.923	30.911	0.138	0.138	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.034	-0.025	32.265	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.043	0.010	25.602	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.824	-0.901	28.497	0.142	0.142	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.945	0.966	29.820	-0.089	-0.089	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.006	0.011	29.728	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.881	0.925	23.434	-0.159	-0.159	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.015	28.916	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.061	-0.026	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.935	0.968	30.204	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.023	0.002	23.362	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.079	-0.114	22.521	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.021	0.028	27.979	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.025	-0.002	29.925	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.040	-0.018	25.682	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.752	-0.804	28.788	0.163	0.163	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.021	-0.001	30.671	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.038	-0.003	29.723	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.022	-0.030	29.006	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.926	0.949	28.564	-0.190	-0.190	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.006	0.007	33.346	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.006	0.005	35.155	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.024	0.005	34.310	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.024	-0.016	33.412	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.039	-0.022	36.063	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.028	-0.007	39.385	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.018	0.002	40.347	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.900	-0.929	41.540	0.074	0.074	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.002	0.000	37.378	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.809	0.869	39.650	-0.072	-0.072	0.000	0.000	0.000	0.000
307	A	307	ARG	1	1.012	0.996	39.054	-0.099	-0.099	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.784	-0.856	39.241	0.079	0.079	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.002	-0.006	36.613	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.035	0.027	34.684	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.084	-0.034	32.136	0.005	0.005	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.803	0.925	32.413	-0.104	-0.104	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.003	0.008	25.799	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.733	-0.832	26.646	0.177	0.177	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.048	-0.033	21.013	0.026	0.026	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.018	-0.021	21.313	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.002	-0.008	20.210	0.023	0.023	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.033	-0.028	16.966	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.008	0.006	17.670	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.023	-0.029	14.290	0.031	0.031	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.014	-0.038	16.652	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.023	0.007	17.547	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.874	0.924	18.991	0.077	0.077	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.054	-0.022	20.969	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.050	0.029	23.680	0.015	0.015	0.000	0.000	0.000	0.000
326	A	326	TYR	0	-0.034	-0.037	26.069	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.935	0.950	29.425	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.017	-0.006	32.227	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.035	0.026	34.157	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.938	-0.986	36.068	0.030	0.030	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.892	-0.936	38.874	0.051	0.051	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.860	0.912	37.358	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.038	0.052	32.383	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.062	-0.042	33.928	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.009	0.003	29.724	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.022	-0.018	28.551	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	337	HIS	0	-0.002	-0.014	28.786	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.012	-0.002	28.202	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.049	0.003	23.518	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.019	-0.004	21.703	0.007	0.007	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.020	-0.006	21.631	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.063	-0.016	24.835	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.006	0.026	24.329	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	THR	0	0.033	0.006	26.820	0.004	0.004	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.016	-0.021	26.551	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.026	-0.003	24.571	0.005	0.005	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.048	-0.011	25.451	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.017	-0.019	22.172	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	349	SER	0	-0.006	-0.019	21.236	0.014	0.014	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.047	-0.035	23.918	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.040	-0.025	20.400	0.010	0.010	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.957	-0.963	20.046	-0.190	-0.190	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.047	-0.021	16.978	-0.064	-0.064	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.013	0.009	17.124	0.024	0.024	0.000	0.000	0.000	0.000
355	A	355	CYS	0	-0.011	-0.007	19.591	0.016	0.016	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.009	0.006	20.445	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.822	-0.922	21.973	-0.221	-0.221	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.036	-0.033	24.208	0.017	0.017	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.026	-0.009	24.956	0.017	0.017	0.000	0.000	0.000	0.000
360	A	360	TRP	0	-0.070	-0.034	21.186	0.010	0.010	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.705	-0.822	19.008	-0.136	-0.136	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.043	-0.001	14.312	0.013	0.013	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.033	-0.065	15.144	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.103	0.044	9.680	0.073	0.073	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.867	-0.926	10.556	0.329	0.329	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.021	0.017	12.386	0.090	0.090	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.012	0.001	10.524	0.039	0.039	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.042	-0.063	10.050	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.022	-0.016	11.835	0.076	0.076	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.006	-0.005	15.415	0.013	0.013	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.022	-0.012	11.544	0.011	0.011	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.945	0.982	13.941	-0.589	-0.589	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.801	-0.830	16.539	0.187	0.187	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.008	-0.006	18.274	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	375	TYR	0	0.006	0.015	18.097	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.004	0.000	19.770	0.007	0.007	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.773	0.896	22.340	-0.197	-0.197	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.075	-0.087	23.337	-0.029	-0.029	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.006	0.016	21.951	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.077	-0.009	22.514	0.011	0.011	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.891	-0.945	18.903	0.462	0.462	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.012	-0.013	16.667	-0.061	-0.061	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.014	0.012	16.006	0.055	0.055	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.029	0.033	12.447	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.014	-0.028	15.467	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.758	-0.837	17.584	-0.097	-0.097	0.000	0.000	0.000	0.000
387	A	387	ASN	0	0.065	0.052	12.552	-0.058	-0.058	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.022	0.023	15.482	-0.050	-0.050	0.000	0.000	0.000	0.000
389	A	389	VAL	0	0.020	0.007	16.637	0.029	0.029	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.026	-0.018	18.667	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.667	-0.849	19.417	-0.400	-0.400	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.061	-0.018	21.971	-0.024	-0.024	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.922	0.947	23.793	0.239	0.239	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.756	-0.871	18.348	-0.560	-0.560	0.000	0.000	0.000	0.000
395	A	395	ALA	0	-0.021	0.000	18.795	-0.046	-0.046	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.053	-0.043	16.631	-0.026	-0.026	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.803	0.917	14.773	0.331	0.331	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.016	0.010	13.086	-0.072	-0.072	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.082	0.045	10.649	-0.156	-0.156	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.037	-0.007	10.080	-0.064	-0.064	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.012	0.006	9.635	0.065	0.065	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.036	0.011	5.116	0.041	0.041	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.003	-0.004	5.434	-0.100	-0.100	0.000	0.000	0.000	0.000
404	A	404	HIS	0	-0.054	-0.044	6.833	0.288	0.288	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.016	0.020	4.920	0.284	0.284	0.000	0.000	0.000	0.000
406	A	406	TYR	0	0.057	0.017	1.965	-0.091	-1.453	5.164	-0.777	-3.024	-0.002
407	A	407	SER	0	-0.057	-0.040	3.930	0.817	0.946	0.000	0.008	-0.137	0.000
408	A	408	VAL	0	-0.007	-0.003	7.301	0.239	0.239	0.000	0.000	0.000	0.000
409	A	409	TRP	0	0.018	0.020	2.753	-2.182	1.102	7.716	-3.220	-7.780	-0.022
410	A	410	LYS	1	0.880	0.956	5.703	-0.294	-0.294	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.011	0.003	7.135	-0.121	-0.121	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.006	-0.002	7.724	-0.084	-0.084	0.000	0.000	0.000	0.000
413	A	413	ASN	0	-0.106	-0.054	5.011	-0.728	-0.728	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.838	-0.888	7.667	1.031	1.031	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.027	-0.013	10.956	-0.254	-0.254	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.031	-0.008	12.601	-0.185	-0.185	0.000	0.000	0.000	0.000
417	A	417	PRO	0	-0.021	-0.004	12.750	0.114	0.114	0.000	0.000	0.000	0.000
418	A	418	VAL	0	-0.002	-0.010	12.027	-0.139	-0.139	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.906	0.935	12.581	-0.496	-0.496	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.026	-0.002	13.147	-0.032	-0.032	0.000	0.000	0.000	0.000
421	A	421	TYR	0	-0.067	-0.054	10.869	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.046	-0.020	12.877	-0.079	-0.079	0.000	0.000	0.000	0.000
423	A	423	HIS	0	0.008	-0.007	13.572	0.010	0.010	0.000	0.000	0.000	0.000
424	A	424	TRP	0	-0.007	-0.021	15.685	0.033	0.033	0.000	0.000	0.000	0.000
425	A	425	SER	0	0.010	0.010	18.932	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.023	0.036	19.659	-0.038	-0.038	0.000	0.000	0.000	0.000
427	A	427	THR	0	0.005	-0.014	20.926	-0.025	-0.025	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.748	-0.873	23.951	-0.241	-0.241	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.066	-0.041	24.664	0.024	0.024	0.000	0.000	0.000	0.000
430	A	430	TYR	0	-0.012	-0.029	28.158	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.884	-0.938	26.503	-0.111	-0.111	0.000	0.000	0.000	0.000
432	A	432	TRP	0	0.031	-0.011	28.111	0.010	0.010	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.018	0.023	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	GLN	0	-0.006	0.009	29.585	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.028	0.002	32.547	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	436	PHE	0	0.013	0.002	30.820	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.862	0.932	30.048	0.091	0.091	0.000	0.000	0.000	0.000
438	A	438	GLN	0	0.078	0.077	25.768	-0.023	-0.023	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.819	0.912	24.706	0.186	0.186	0.000	0.000	0.000	0.000
440	A	440	PHE	0	0.068	0.011	20.068	-0.022	-0.022	0.000	0.000	0.000	0.000
441	A	441	GLY	0	-0.014	0.023	20.021	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	442	LEU	0	0.006	0.009	15.277	-0.017	-0.017	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.058	-0.039	19.106	-0.024	-0.024	0.000	0.000	0.000	0.000
444	A	444	MET	0	-0.026	0.001	22.571	0.026	0.026	0.000	0.000	0.000	0.000
445	A	445	VAL	0	0.031	0.008	25.483	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.851	-0.911	28.784	-0.151	-0.151	0.000	0.000	0.000	0.000
447	A	447	PHE	0	0.022	-0.008	29.162	0.006	0.006	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.953	0.997	34.055	0.128	0.128	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.068	-0.048	35.066	0.004	0.004	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.831	0.915	33.416	0.119	0.119	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.947	0.994	31.898	0.159	0.159	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.784	0.864	26.567	0.169	0.169	0.000	0.000	0.000	0.000
453	A	453	TYR	0	-0.024	-0.023	26.441	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.017	-0.010	21.121	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.806	0.911	19.950	0.332	0.332	0.000	0.000	0.000	0.000
456	A	456	PRO	0	0.037	0.003	17.829	-0.025	-0.025	0.000	0.000	0.000	0.000
457	A	457	SER	0	0.014	-0.012	14.814	-0.069	-0.069	0.000	0.000	0.000	0.000
458	A	458	ALA	0	0.000	0.001	14.652	-0.075	-0.075	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.056	-0.028	15.880	-0.019	-0.019	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.046	0.022	10.076	-0.065	-0.065	0.000	0.000	0.000	0.000
461	A	461	PHE	0	0.010	-0.002	11.049	-0.206	-0.206	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.957	0.988	11.748	0.594	0.594	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.965	-0.971	10.013	-1.205	-1.205	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.002	-0.004	6.690	-0.161	-0.161	0.000	0.000	0.000	0.000
465	A	465	ALA	0	-0.033	-0.019	8.383	0.016	0.016	0.000	0.000	0.000	0.000
466	A	466	THR	0	-0.058	-0.029	11.046	0.181	0.181	0.000	0.000	0.000	0.000
467	A	467	HIS	0	-0.042	-0.016	4.673	-0.617	-0.456	-0.001	-0.024	-0.135	0.000
468	A	468	ASN	0	-0.005	0.002	7.311	-0.197	-0.197	0.000	0.000	0.000	0.000
469	A	469	GLY	0	0.012	-0.012	4.248	0.488	0.604	-0.001	-0.054	-0.061	0.000
470	A	470	ILE	0	-0.039	-0.005	2.016	3.346	-2.112	13.825	-2.502	-5.866	-0.007
471	A	471	PRO	0	0.039	0.026	2.346	-4.463	-4.212	3.520	-1.530	-2.241	-0.023
472	A	472	ASP	-1	-0.827	-0.959	4.418	-3.949	-3.634	-0.001	-0.030	-0.284	0.000
473	A	473	GLU	-1	-0.981	-0.992	5.406	-1.494	-1.494	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.037	-0.017	6.238	0.494	0.494	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.044	0.025	1.430	0.815	-7.727	19.182	-5.525	-5.115	-0.017
476	A	476	HIS	0	-0.033	-0.005	4.829	0.184	0.260	-0.001	-0.002	-0.073	0.000
477	A	477	LEU	0	-0.038	-0.022	7.236	0.349	0.349	0.000	0.000	0.000	0.000
478	A	478	THR	0	-0.051	-0.015	2.776	0.008	0.422	0.180	-0.117	-0.477	0.000
479	A	479	LEU	0	-0.034	-0.011	6.060	0.406	0.406	0.000	0.000	0.000	0.000
480	A	480	ILE	0	0.046	0.024	9.401	0.106	0.106	0.000	0.000	0.000	0.000
481	A	481	GLN	0	-0.037	-0.019	12.790	-0.131	-0.131	0.000	0.000	0.000	0.000

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