FMO DATABASE

FMODB ID: 17KZZ

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	OptHSide
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	-10452281.415848
FMO2-HF: Nuclear repulsion	10259474.697737
FMO2-HF: Total energy	-192806.71811
FMO2-MP2: Total energy	-193376.683629

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.
-19.268	-12.574	24.858	-8.87	-22.682	-0.051

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 : -0.039 / q_NPA : -0.005

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	0.013	0.014	3.800	1.267	2.930	-0.025	-0.745	-0.894	0.002
4	A	4	PRO	0	-0.007	-0.013	6.800	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.926	9.964	-0.784	-0.784	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.881	-0.928	12.423	0.247	0.247	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.033	0.004	9.895	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.037	-0.011	12.699	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.038	0.029	9.418	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.022	-0.013	13.672	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.024	0.001	15.889	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.006	-0.031	18.461	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.020	-0.010	21.432	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.007	-0.020	24.868	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.039	-0.020	28.195	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.032	0.018	31.753	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.011	0.012	27.107	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.018	-0.016	24.393	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.800	-0.860	30.588	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.058	0.035	33.613	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.027	-0.003	34.949	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.054	-0.022	36.991	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.017	-0.006	39.511	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.027	0.017	43.074	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.029	-0.014	38.614	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.873	-0.935	39.510	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.750	-0.860	39.285	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.042	-0.042	41.176	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.065	-0.036	43.252	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.060	0.026	39.622	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.754	-0.881	39.347	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.051	-0.003	34.341	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.041	0.057	39.030	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.003	0.003	40.835	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.018	-0.023	38.912	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.010	-0.002	37.128	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	HIS	1	0.735	0.855	40.535	0.060	0.060	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.818	-0.909	43.767	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.008	45.291	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.822	-0.879	47.365	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.002	-0.008	42.407	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.022	-0.020	42.756	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.049	-0.018	43.846	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.054	-0.028	44.653	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.001	0.009	41.456	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.086	-0.034	39.514	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.009	-0.004	37.780	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.071	-0.056	35.749	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.052	0.026	37.914	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.871	-0.901	35.674	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.001	-0.007	38.121	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.087	0.041	35.589	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.772	-0.877	36.297	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.095	-0.035	37.529	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.013	33.488	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.014	-0.010	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.056	0.046	31.816	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.014	-0.021	28.205	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.041	0.010	31.896	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.010	-0.034	34.976	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.038	-0.019	32.239	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.020	0.011	30.197	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.009	0.006	29.202	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.005	-0.004	29.228	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.822	-0.910	26.343	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.033	-0.003	24.867	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.784	-0.869	24.267	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.107	-0.050	22.293	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.044	-0.002	20.724	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.781	-0.864	19.531	-0.239	-0.239	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.876	0.946	19.862	0.304	0.304	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.071	-0.047	17.138	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.043	0.024	15.285	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.063	-0.013	15.421	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.001	-0.009	14.129	0.094	0.094	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.040	-0.024	16.664	0.060	0.060	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.049	0.033	18.956	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.773	0.890	21.579	0.089	0.089	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.052	0.028	23.215	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.033	0.002	26.620	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.014	0.000	29.772	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.785	-0.914	33.547	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.020	0.001	35.989	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.035	-0.059	38.582	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.841	0.919	36.947	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.027	-0.001	38.084	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.012	-0.004	41.398	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.054	0.039	44.221	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.892	0.948	45.820	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.035	-0.004	47.586	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.017	-0.018	45.821	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.021	0.008	47.824	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.024	-0.011	50.501	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.031	0.008	49.586	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.920	0.932	50.525	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.045	0.038	47.283	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.009	0.008	50.336	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.021	-0.020	47.622	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.923	-0.960	48.181	0.050	0.050	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.780	0.855	48.066	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.759	-0.865	47.835	0.053	0.053	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.886	-0.941	49.949	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.126	-0.075	48.251	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.005	0.014	49.554	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.108	-0.056	44.477	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.010	0.011	44.406	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.001	-0.003	43.544	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.026	-0.025	43.408	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.015	0.009	43.700	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.841	-0.886	44.414	0.047	0.047	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.004	-0.007	43.984	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.846	-0.937	45.140	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.855	-0.947	46.111	0.036	0.036	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.976	1.005	47.862	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.017	-0.006	48.195	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.016	0.006	44.043	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.929	-0.959	46.720	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.844	0.910	49.226	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.024	-0.024	44.767	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.766	-0.866	45.409	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.903	-0.943	47.141	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.112	-0.052	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.017	0.000	44.126	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.015	0.002	43.959	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.840	0.892	43.633	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.930	-0.945	43.382	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.033	0.014	40.124	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.020	-0.015	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.002	-0.025	38.720	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.886	0.970	36.100	0.067	0.067	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.034	-0.047	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.008	-0.008	33.985	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.936	-0.965	34.422	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.046	0.001	31.777	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.014	-0.043	29.548	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.871	0.947	29.572	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.748	-0.851	30.022	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.029	-0.014	20.881	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.027	-0.003	26.165	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.884	-0.935	27.311	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.697	0.839	25.454	0.154	0.154	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.059	-0.026	25.016	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.785	0.888	19.003	0.198	0.198	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.936	0.968	17.369	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.055	0.035	22.513	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.035	-0.015	20.626	0.025	0.025	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.024	0.018	24.740	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.034	-0.035	26.689	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.004	-0.002	28.670	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.007	0.005	31.304	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.042	-0.006	25.581	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.005	-0.004	27.999	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.011	0.038	33.544	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.004	0.006	36.600	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.030	0.019	39.685	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.016	0.022	42.835	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.110	-0.049	44.763	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.046	-0.012	42.404	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.065	-0.071	41.163	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.041	0.029	44.774	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.004	0.007	42.791	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.040	0.013	44.912	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.042	-0.018	47.550	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.018	0.007	45.591	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.798	0.902	45.313	0.033	0.033	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.824	0.892	48.048	0.027	0.027	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.046	-0.007	51.709	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.073	0.061	50.392	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.027	-0.038	47.034	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.902	-0.950	49.294	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.874	0.938	52.582	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.010	-0.004	50.065	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.008	0.012	48.124	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.036	0.009	46.342	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.063	0.028	42.649	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.038	0.000	36.538	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.027	0.005	41.436	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.006	0.012	44.315	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.827	-0.902	44.720	0.028	0.028	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.810	-0.897	45.178	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.072	-0.053	41.830	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.026	-0.013	41.115	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.050	0.021	42.044	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.793	-0.873	44.087	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	-0.009	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.013	-0.007	39.511	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.804	0.883	40.980	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.050	-0.034	35.147	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.018	-0.001	36.735	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.011	0.009	37.824	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.033	-0.035	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.043	0.016	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.041	-0.011	35.751	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.024	-0.025	36.784	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.885	0.964	39.372	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.059	-0.035	34.362	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.033	0.024	33.724	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.973	-0.989	32.743	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.033	-0.013	30.577	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.011	0.031	27.430	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.015	-0.008	22.391	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.053	-0.032	20.188	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.072	0.032	26.057	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.018	-0.002	25.870	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.029	0.018	27.972	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.072	-0.027	29.474	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.086	0.061	25.117	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.878	-0.934	23.652	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.047	0.013	27.386	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.022	-0.014	26.760	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.028	0.019	27.234	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.016	30.506	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.027	0.014	32.304	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.814	-0.920	31.163	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.029	-0.014	31.773	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.013	0.026	34.773	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.025	-0.023	37.934	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.013	0.003	36.278	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.052	-0.015	33.036	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.057	0.020	36.412	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.912	0.952	37.748	0.039	0.039	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.006	-0.001	34.740	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.040	0.025	35.050	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.019	0.004	30.623	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.007	0.032	36.865	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.047	-0.042	38.876	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.035	0.017	40.658	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.029	-0.019	41.722	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.011	-0.014	41.527	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.016	-0.001	42.545	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.045	0.022	39.921	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.906	-0.941	41.918	0.018	0.018	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.011	-0.014	43.315	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.003	38.151	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.809	-0.894	38.923	0.038	0.038	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.959	40.320	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.010	0.000	38.910	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.850	0.924	34.780	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.917	0.958	37.068	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.036	-0.037	39.418	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.007	0.017	34.895	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.005	0.008	34.186	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.032	0.013	35.988	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.023	0.015	37.246	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	HIS	1	0.841	0.900	30.359	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.003	-0.001	34.875	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.779	0.855	36.522	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.005	0.002	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.047	-0.062	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.797	-0.875	35.078	0.081	0.081	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.037	-0.046	38.166	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.014	0.027	32.905	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.791	0.884	30.214	-0.127	-0.127	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.804	0.917	35.898	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.031	0.012	38.157	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.023	0.020	32.944	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.820	0.900	32.968	-0.091	-0.091	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.846	0.925	28.488	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.035	0.020	24.775	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.040	-0.013	27.533	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.039	0.017	26.209	0.015	0.015	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.077	-0.044	25.796	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.037	0.047	22.534	0.019	0.019	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.031	-0.032	23.030	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.036	0.037	22.428	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.003	-0.006	20.293	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.014	0.011	20.551	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.005	-0.005	18.577	0.023	0.023	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.009	-0.022	20.705	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.737	-0.828	19.481	0.072	0.072	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.002	-0.014	24.228	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	0.011	26.274	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.882	-0.934	27.114	0.060	0.060	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.011	0.013	27.848	0.012	0.012	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.081	-0.021	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.042	-0.008	31.536	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.833	-0.906	30.986	0.138	0.138	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.007	-0.014	32.190	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.047	0.019	25.758	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.801	-0.887	27.352	0.155	0.155	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.870	0.941	29.971	-0.110	-0.110	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.025	0.015	30.071	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.832	0.900	24.207	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.030	29.070	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.034	-0.014	30.748	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.826	0.913	30.112	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.039	0.000	23.748	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.039	-0.069	22.569	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.031	0.032	28.100	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.035	-0.001	30.250	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.033	-0.004	25.734	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.758	-0.802	28.872	0.166	0.166	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.014	0.002	30.756	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.029	-0.004	29.972	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.036	-0.037	29.059	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.888	0.929	28.223	-0.194	-0.194	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.004	0.008	33.402	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.009	0.007	35.227	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.022	-0.003	34.408	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.019	-0.014	33.548	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.039	-0.020	36.179	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.056	0.012	39.531	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.036	-0.011	40.443	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.923	-0.938	41.621	0.075	0.075	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.024	0.005	37.606	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.816	0.865	39.720	-0.069	-0.069	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.989	0.986	39.105	-0.100	-0.100	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.760	-0.841	39.235	0.076	0.076	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.010	-0.003	36.651	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.028	0.023	34.742	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.083	-0.039	32.110	0.004	0.004	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.781	0.900	32.376	-0.099	-0.099	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.005	-0.004	25.727	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.726	-0.812	26.568	0.167	0.167	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.042	-0.024	21.005	0.025	0.025	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.019	-0.018	21.444	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.008	-0.003	20.250	0.020	0.020	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.035	-0.035	16.926	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.001	0.004	17.758	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.010	-0.027	14.654	0.036	0.036	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.014	-0.030	16.797	-0.055	-0.055	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.021	-0.014	17.731	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.824	0.873	19.182	0.066	0.066	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.045	-0.021	21.166	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.041	0.024	23.520	0.016	0.016	0.000	0.000	0.000	0.000
326	A	326	TYR	0	-0.047	-0.038	26.097	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.960	0.962	29.286	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.005	-0.016	32.078	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.023	0.027	34.285	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.922	-0.982	35.946	0.036	0.036	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.888	-0.932	38.973	0.056	0.056	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.856	0.910	37.517	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.043	0.051	32.446	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.071	-0.044	33.931	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.005	0.004	29.943	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.039	-0.019	28.782	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	337	HIS	0	0.005	-0.013	28.809	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.007	-0.001	28.156	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.049	0.000	23.436	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.022	0.001	21.910	0.006	0.006	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.012	-0.007	21.719	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.066	-0.014	25.033	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.008	0.024	24.493	0.005	0.005	0.000	0.000	0.000	0.000
344	A	344	THR	0	0.034	0.009	26.968	0.004	0.004	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.022	-0.027	26.740	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.026	0.000	24.737	0.005	0.005	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.054	-0.016	25.444	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.017	-0.023	21.967	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.002	-0.019	21.223	0.016	0.016	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.034	-0.029	23.753	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.047	-0.026	20.300	0.011	0.011	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.959	-0.965	19.888	-0.162	-0.162	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.037	-0.012	16.721	-0.062	-0.062	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.034	0.015	17.135	0.023	0.023	0.000	0.000	0.000	0.000
355	A	355	CYS	0	-0.032	-0.009	19.630	0.015	0.015	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.016	0.009	20.640	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.809	-0.910	22.157	-0.229	-0.229	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.048	-0.039	24.382	0.019	0.019	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.012	-0.001	25.124	0.017	0.017	0.000	0.000	0.000	0.000
360	A	360	TRP	0	-0.068	-0.039	21.325	0.010	0.010	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.704	-0.789	19.132	-0.124	-0.124	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.037	0.009	14.410	0.011	0.011	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.021	-0.043	15.115	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.106	0.049	9.836	0.067	0.067	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.803	-0.894	10.177	0.435	0.435	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.011	0.012	12.347	0.089	0.089	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.018	0.001	10.674	0.038	0.038	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.052	-0.064	10.096	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.015	-0.011	11.983	0.075	0.075	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.021	-0.002	15.566	0.012	0.012	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.017	-0.012	11.821	0.009	0.009	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.855	0.916	13.603	-0.779	-0.779	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.808	-0.867	16.627	0.195	0.195	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.006	0.002	18.576	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	375	TYR	0	-0.013	0.006	18.108	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.006	0.002	20.134	0.012	0.012	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.783	0.882	22.332	-0.196	-0.196	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.058	-0.071	23.375	-0.030	-0.030	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.009	0.016	21.942	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.073	-0.021	22.505	0.009	0.009	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.794	-0.880	18.886	0.465	0.465	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.018	-0.008	16.600	-0.061	-0.061	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.013	0.011	16.013	0.047	0.047	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.030	0.034	12.634	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	385	THR	0	0.003	-0.016	15.524	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.772	-0.835	17.661	-0.118	-0.118	0.000	0.000	0.000	0.000
387	A	387	ASN	0	0.054	0.028	12.787	-0.052	-0.052	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.027	0.029	15.585	-0.055	-0.055	0.000	0.000	0.000	0.000
389	A	389	VAL	0	0.016	0.004	16.761	0.034	0.034	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.011	-0.012	18.818	-0.020	-0.020	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.671	-0.845	19.356	-0.419	-0.419	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.061	-0.019	22.098	-0.027	-0.027	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.924	0.950	23.818	0.243	0.243	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.766	-0.846	18.403	-0.582	-0.582	0.000	0.000	0.000	0.000
395	A	395	ALA	0	-0.024	-0.006	18.843	-0.047	-0.047	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.034	-0.030	16.808	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.788	0.889	14.931	0.344	0.344	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.020	0.014	13.160	-0.079	-0.079	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.066	0.035	10.677	-0.165	-0.165	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.032	-0.003	10.254	-0.071	-0.071	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.016	-0.006	9.807	0.060	0.060	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.037	0.011	5.154	0.009	0.009	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.003	-0.003	5.597	-0.130	-0.130	0.000	0.000	0.000	0.000
404	A	404	HIS	0	-0.040	-0.029	7.032	0.284	0.284	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.006	0.013	5.093	0.259	0.259	0.000	0.000	0.000	0.000
406	A	406	TYR	0	0.063	0.022	2.240	-0.650	-0.995	3.379	-0.603	-2.431	0.001
407	A	407	SER	0	-0.053	-0.034	4.089	0.872	0.982	0.000	-0.001	-0.109	0.000
408	A	408	VAL	0	-0.003	-0.005	7.407	0.267	0.267	0.000	0.000	0.000	0.000
409	A	409	TRP	0	0.006	0.005	2.840	-2.534	0.616	6.916	-2.810	-7.257	-0.017
410	A	410	LYS	1	0.829	0.927	5.759	-0.187	-0.187	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.015	0.002	7.184	-0.096	-0.096	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.005	-0.002	7.738	-0.060	-0.060	0.000	0.000	0.000	0.000
413	A	413	ASN	0	-0.101	-0.048	5.579	-0.460	-0.460	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.773	-0.840	7.645	1.011	1.011	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.019	-0.009	10.936	-0.259	-0.259	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.026	-0.007	12.592	-0.187	-0.187	0.000	0.000	0.000	0.000
417	A	417	PRO	0	-0.015	0.001	12.739	0.100	0.100	0.000	0.000	0.000	0.000
418	A	418	VAL	0	-0.010	-0.012	12.069	-0.141	-0.141	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.815	0.871	12.577	-0.452	-0.452	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.026	-0.001	13.145	-0.034	-0.034	0.000	0.000	0.000	0.000
421	A	421	TYR	0	-0.058	-0.037	10.879	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.043	-0.018	12.884	-0.079	-0.079	0.000	0.000	0.000	0.000
423	A	423	HIS	0	0.010	-0.012	13.255	0.025	0.025	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.007	-0.015	15.743	0.035	0.035	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.006	0.007	19.013	-0.013	-0.013	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.011	0.038	19.718	-0.040	-0.040	0.000	0.000	0.000	0.000
427	A	427	THR	0	0.020	-0.005	20.958	-0.026	-0.026	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.742	-0.848	24.002	-0.260	-0.260	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.082	-0.056	24.414	0.020	0.020	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.003	-0.014	28.241	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.881	-0.934	26.812	-0.117	-0.117	0.000	0.000	0.000	0.000
432	A	432	TRP	0	0.025	-0.014	28.167	0.012	0.012	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.024	0.025	32.367	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	GLN	0	-0.002	0.011	29.915	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.010	0.019	32.690	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.009	-0.002	30.937	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.861	0.927	30.167	0.095	0.095	0.000	0.000	0.000	0.000
438	A	438	GLN	0	0.073	0.068	26.115	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.829	0.926	24.737	0.201	0.201	0.000	0.000	0.000	0.000
440	A	440	PHE	0	0.069	0.010	20.144	-0.020	-0.020	0.000	0.000	0.000	0.000
441	A	441	GLY	0	-0.009	0.023	20.117	-0.022	-0.022	0.000	0.000	0.000	0.000
442	A	442	LEU	0	0.019	0.021	15.165	-0.016	-0.016	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.069	-0.042	19.164	-0.023	-0.023	0.000	0.000	0.000	0.000
444	A	444	MET	0	-0.023	0.009	22.615	0.029	0.029	0.000	0.000	0.000	0.000
445	A	445	VAL	0	0.030	0.003	25.547	0.003	0.003	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.797	-0.858	28.843	-0.159	-0.159	0.000	0.000	0.000	0.000
447	A	447	PHE	0	0.022	-0.006	29.233	0.005	0.005	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.945	0.991	34.123	0.137	0.137	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.089	-0.093	35.307	0.004	0.004	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.828	0.932	33.448	0.129	0.129	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.971	1.004	31.995	0.170	0.170	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.767	0.854	26.621	0.188	0.188	0.000	0.000	0.000	0.000
453	A	453	TYR	0	-0.031	-0.034	26.555	0.002	0.002	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.006	-0.003	21.362	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.770	0.869	20.028	0.356	0.356	0.000	0.000	0.000	0.000
456	A	456	PRO	0	0.036	0.001	17.721	-0.028	-0.028	0.000	0.000	0.000	0.000
457	A	457	SER	0	0.004	-0.033	14.906	-0.080	-0.080	0.000	0.000	0.000	0.000
458	A	458	ALA	0	-0.003	0.001	14.765	-0.082	-0.082	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.047	-0.027	16.060	-0.026	-0.026	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.035	0.018	10.133	-0.077	-0.077	0.000	0.000	0.000	0.000
461	A	461	PHE	0	0.002	0.000	11.177	-0.223	-0.223	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.906	0.954	11.936	0.705	0.705	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.882	-0.910	10.310	-1.156	-1.156	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.006	-0.004	6.906	-0.189	-0.189	0.000	0.000	0.000	0.000
465	A	465	ALA	0	-0.030	-0.018	8.588	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	THR	0	-0.074	-0.050	11.242	0.190	0.190	0.000	0.000	0.000	0.000
467	A	467	HIS	0	-0.052	-0.018	4.839	-0.721	-0.588	-0.001	-0.017	-0.114	0.000
468	A	468	ASN	0	-0.022	-0.014	7.386	-0.163	-0.163	0.000	0.000	0.000	0.000
469	A	469	GLY	0	0.011	-0.007	4.431	0.507	0.590	-0.001	-0.046	-0.035	0.000
470	A	470	ILE	0	-0.044	-0.009	2.235	-0.006	0.481	4.720	-1.132	-4.075	0.001
471	A	471	PRO	0	0.023	0.025	2.444	-5.278	-4.368	2.217	-1.125	-2.002	-0.016
472	A	472	ASP	-1	-0.797	-0.935	4.406	-4.618	-4.242	-0.001	-0.032	-0.344	0.000
473	A	473	GLU	-1	-0.990	-0.992	5.384	-1.674	-1.624	-0.001	0.000	-0.049	0.000
474	A	474	LEU	0	-0.035	-0.029	6.345	0.593	0.593	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.018	0.004	2.174	-4.727	-5.094	7.236	-2.196	-4.673	-0.021
476	A	476	HIS	0	-0.025	0.005	4.737	0.259	0.327	-0.001	-0.001	-0.065	0.000
477	A	477	LEU	0	-0.038	-0.023	7.173	0.363	0.363	0.000	0.000	0.000	0.000
478	A	478	THR	0	-0.048	-0.024	2.502	-0.044	0.332	0.420	-0.162	-0.634	-0.001
479	A	479	LEU	0	-0.042	-0.015	5.924	0.412	0.412	0.000	0.000	0.000	0.000
480	A	480	ILE	0	0.045	0.018	9.274	0.098	0.098	0.000	0.000	0.000	0.000
481	A	481	GLN	0	-0.057	-0.022	12.649	-0.095	-0.095	0.000	0.000	0.000	0.000

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