FMO DATABASE

FMODB ID: 14GVZ

Calculation Name: 4XZC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: B

ChEMBL ID:

UniProt ID: B8PWH3

Base Structure: X-ray

Registration Date: 2023-06-20

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	466
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8835902.699998
FMO2-HF: Nuclear repulsion	8649729.664284
FMO2-HF: Total energy	-186173.035714
FMO2-MP2: Total energy	-186709.777076

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-8.667	-1.894	1.021	-3.213	-4.579	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.028

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	B	3	ASN	0	0.010	-0.011	3.354	-3.838	-1.185	0.011	-1.371	-1.294	0.003
4	B	4	GLN	0	0.071	0.026	3.262	0.556	1.042	0.008	-0.062	-0.431	0.000
5	B	5	ILE	0	-0.043	-0.003	6.725	0.351	0.351	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.798	0.884	6.889	-0.260	-0.260	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.009	0.005	11.854	0.062	0.062	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.089	-0.051	15.521	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.043	-0.046	18.324	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.893	0.911	20.073	0.181	0.181	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.869	0.931	21.717	0.095	0.095	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.742	-0.852	17.961	-0.137	-0.137	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.029	0.000	15.279	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.804	-0.877	18.103	-0.233	-0.233	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.909	-0.936	19.924	-0.114	-0.114	0.000	0.000	0.000	0.000
16	B	16	TRP	0	0.014	0.012	10.912	0.022	0.022	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.031	-0.003	16.243	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.888	0.955	17.973	0.150	0.150	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.004	0.002	16.629	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.014	0.000	12.564	0.025	0.025	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.023	0.018	16.598	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.920	-0.968	19.779	-0.197	-0.197	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.866	0.940	17.035	0.266	0.266	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.033	-0.031	15.884	-0.027	-0.027	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.034	-0.002	18.857	0.017	0.017	0.000	0.000	0.000	0.000
26	B	26	LEU	0	0.001	0.005	19.474	0.008	0.008	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.837	0.906	23.262	0.301	0.301	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.036	0.004	26.569	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.022	-0.002	29.098	0.008	0.008	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.055	0.026	30.091	0.011	0.011	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.010	0.023	26.491	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.082	-0.043	28.782	0.017	0.017	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.079	-0.054	23.859	0.012	0.012	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.019	-0.012	24.081	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.018	-0.010	22.366	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.013	0.001	17.189	0.004	0.004	0.000	0.000	0.000	0.000
37	B	37	CYS	0	-0.030	0.005	22.854	0.017	0.017	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.830	-0.907	26.244	-0.230	-0.230	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.022	-0.010	28.706	0.018	0.018	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.038	-0.027	29.576	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.024	0.005	28.098	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.801	-0.854	30.771	-0.120	-0.120	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.030	-0.037	30.267	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	SER	0	0.015	-0.021	33.628	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.018	-0.008	33.086	0.006	0.006	0.000	0.000	0.000	0.000
46	B	46	PHE	0	0.002	-0.016	28.570	0.004	0.004	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.869	-0.936	34.092	-0.099	-0.099	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.009	-0.006	37.386	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.838	0.907	33.133	0.108	0.108	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.039	-0.010	34.044	0.005	0.005	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.007	0.010	37.430	0.004	0.004	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.067	-0.041	40.035	0.004	0.004	0.000	0.000	0.000	0.000
53	B	53	ALA	0	-0.034	0.008	37.042	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.002	0.009	38.801	0.003	0.003	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.847	-0.937	36.219	-0.066	-0.066	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.768	-0.894	35.714	-0.078	-0.078	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.838	0.926	32.207	0.050	0.050	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.845	-0.928	31.527	-0.098	-0.098	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.922	0.951	32.792	0.066	0.066	0.000	0.000	0.000	0.000
60	B	60	ASP	-1	-0.921	-0.955	29.708	-0.113	-0.113	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.144	-0.081	27.927	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	ILE	0	0.021	0.022	28.270	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.046	0.033	30.226	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.041	-0.026	25.170	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.088	-0.050	25.731	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	66	ALA	0	0.065	0.042	26.702	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	67	MET	0	0.001	0.008	25.583	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	68	VAL	0	-0.051	-0.007	21.606	-0.016	-0.016	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.784	-0.891	23.836	-0.276	-0.276	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.027	0.027	26.075	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.073	-0.081	23.584	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.835	0.913	20.628	0.273	0.273	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.038	0.018	20.120	-0.034	-0.034	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.059	0.000	22.386	0.004	0.004	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.063	0.029	19.925	0.014	0.014	0.000	0.000	0.000	0.000
76	B	76	PRO	0	-0.001	-0.001	21.662	0.001	0.001	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.070	0.037	17.072	-0.031	-0.031	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.041	-0.024	18.103	-0.036	-0.036	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.747	-0.869	19.389	-0.308	-0.308	0.000	0.000	0.000	0.000
80	B	80	CYS	0	0.006	0.009	16.439	0.012	0.012	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.050	0.037	14.519	-0.069	-0.069	0.000	0.000	0.000	0.000
82	B	82	TRP	0	0.003	-0.003	14.996	-0.040	-0.040	0.000	0.000	0.000	0.000
83	B	83	ALA	0	-0.033	-0.016	16.950	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.015	0.016	12.213	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.022	0.010	12.135	-0.126	-0.126	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.056	0.012	10.086	0.036	0.036	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.036	0.022	12.633	0.051	0.051	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.029	-0.001	16.080	0.066	0.066	0.000	0.000	0.000	0.000
89	B	89	VAL	0	0.004	0.016	10.665	0.026	0.026	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.864	-0.920	14.106	-0.050	-0.050	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.105	-0.077	15.199	0.074	0.074	0.000	0.000	0.000	0.000
92	B	92	GLY	0	0.028	0.019	17.859	0.032	0.032	0.000	0.000	0.000	0.000
93	B	93	LEU	0	0.002	0.002	12.770	0.023	0.023	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.866	0.918	17.320	0.133	0.133	0.000	0.000	0.000	0.000
95	B	95	TRP	0	-0.068	-0.047	19.325	0.028	0.028	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.052	0.024	20.303	0.021	0.021	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.812	-0.890	20.449	-0.038	-0.038	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.877	0.950	22.710	0.098	0.098	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.018	-0.013	25.640	0.008	0.008	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.931	0.961	24.028	0.030	0.030	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.858	-0.929	28.619	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.043	-0.020	29.869	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.024	-0.001	25.903	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.856	0.941	29.866	0.031	0.031	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.030	-0.001	31.734	0.003	0.003	0.000	0.000	0.000	0.000
106	B	106	TRP	0	0.043	0.018	26.794	0.005	0.005	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.807	-0.853	26.224	-0.066	-0.066	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.022	0.008	29.057	0.005	0.005	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.843	0.922	31.719	0.038	0.038	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.005	-0.026	25.139	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.031	-0.016	30.167	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.819	-0.889	31.262	-0.034	-0.034	0.000	0.000	0.000	0.000
113	B	113	LEU	0	-0.015	0.013	31.527	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.044	0.002	27.192	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.850	0.917	31.344	0.035	0.035	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.046	-0.028	34.819	0.001	0.001	0.000	0.000	0.000	0.000
117	B	117	VAL	0	0.027	0.021	35.358	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	118	PRO	0	-0.087	-0.046	34.767	0.002	0.002	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.838	-0.923	36.726	-0.044	-0.044	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.003	-0.021	38.207	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.863	-0.942	39.191	-0.052	-0.052	0.000	0.000	0.000	0.000
122	B	122	GLN	0	0.043	0.023	34.821	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.007	0.008	34.241	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	124	VAL	0	0.019	0.006	34.480	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	125	ALA	0	-0.068	-0.046	34.378	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.017	0.000	26.648	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.036	-0.016	30.425	-0.014	-0.014	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.898	0.941	31.741	0.063	0.063	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.014	0.021	28.944	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.038	0.026	27.336	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	131	GLN	0	-0.042	-0.029	27.957	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.816	0.889	29.489	0.079	0.079	0.000	0.000	0.000	0.000
133	B	133	TRP	0	-0.007	0.010	19.787	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.770	0.867	25.281	0.185	0.185	0.000	0.000	0.000	0.000
135	B	135	GLN	0	-0.020	-0.011	26.660	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.824	-0.886	26.263	-0.095	-0.095	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.040	-0.030	21.859	0.012	0.012	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.924	0.964	23.312	0.088	0.088	0.000	0.000	0.000	0.000
139	B	139	PHE	0	0.031	0.019	20.477	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.756	-0.862	24.438	-0.158	-0.158	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.018	0.021	22.339	0.019	0.019	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.039	-0.038	25.186	0.012	0.012	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.048	0.026	28.288	0.007	0.007	0.000	0.000	0.000	0.000
144	B	144	TYR	0	-0.033	-0.014	26.413	0.012	0.012	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.026	-0.006	23.789	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	146	ARG	1	0.823	0.919	26.980	0.158	0.158	0.000	0.000	0.000	0.000
147	B	147	SER	0	0.002	-0.020	30.439	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.092	-0.036	32.147	0.006	0.006	0.000	0.000	0.000	0.000
149	B	149	THR	0	0.007	-0.013	34.984	0.003	0.003	0.000	0.000	0.000	0.000
150	B	150	HIS	0	-0.018	-0.002	36.521	0.007	0.007	0.000	0.000	0.000	0.000
151	B	151	SER	0	0.003	-0.023	40.525	0.001	0.001	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.074	-0.028	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	GLN	0	-0.022	0.001	42.369	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.039	-0.041	44.401	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.829	-0.926	44.888	-0.078	-0.078	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.024	-0.011	36.567	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.834	0.902	43.081	0.086	0.086	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.007	0.000	41.353	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.034	-0.008	41.674	0.006	0.006	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.046	0.005	44.554	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.838	-0.939	43.150	-0.096	-0.096	0.000	0.000	0.000	0.000
162	B	162	TYR	0	0.027	0.016	39.288	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.043	-0.007	43.560	0.001	0.001	0.000	0.000	0.000	0.000
164	B	164	VAL	0	-0.006	-0.005	45.934	0.002	0.002	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.694	-0.834	42.980	-0.092	-0.092	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.011	-0.004	40.880	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.908	0.959	43.231	0.075	0.075	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.803	-0.888	45.255	-0.079	-0.079	0.000	0.000	0.000	0.000
169	B	169	MET	0	-0.010	0.010	37.303	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.008	-0.002	42.846	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.019	-0.010	44.147	0.003	0.003	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.763	-0.850	42.647	-0.075	-0.075	0.000	0.000	0.000	0.000
173	B	173	MET	0	-0.072	-0.024	40.008	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.075	-0.063	43.355	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.790	0.892	46.497	0.066	0.066	0.000	0.000	0.000	0.000
176	B	176	ARG	1	0.852	0.941	40.886	0.081	0.081	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.887	0.948	41.596	0.080	0.080	0.000	0.000	0.000	0.000
178	B	178	ASN	0	-0.083	-0.037	45.480	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.029	0.027	46.574	0.003	0.003	0.000	0.000	0.000	0.000
180	B	195	SER	0	0.021	-0.006	56.364	0.000	0.000	0.000	0.000	0.000	0.000
181	B	196	ARG	1	0.889	0.946	50.957	0.056	0.056	0.000	0.000	0.000	0.000
182	B	197	GLU	-1	-0.720	-0.882	57.326	-0.044	-0.044	0.000	0.000	0.000	0.000
183	B	198	HIS	0	-0.002	0.008	58.468	0.002	0.002	0.000	0.000	0.000	0.000
184	B	199	VAL	0	0.005	0.008	52.850	0.000	0.000	0.000	0.000	0.000	0.000
185	B	200	ASN	0	-0.032	-0.009	56.100	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	201	TRP	0	0.042	0.014	58.096	0.000	0.000	0.000	0.000	0.000	0.000
187	B	202	GLY	0	0.074	0.033	56.898	0.001	0.001	0.000	0.000	0.000	0.000
188	B	203	ARG	1	0.791	0.852	49.930	0.058	0.058	0.000	0.000	0.000	0.000
189	B	204	GLU	-1	-0.797	-0.880	56.230	-0.040	-0.040	0.000	0.000	0.000	0.000
190	B	205	LEU	0	0.022	0.031	59.558	0.001	0.001	0.000	0.000	0.000	0.000
191	B	206	ALA	0	-0.031	-0.038	54.809	0.001	0.001	0.000	0.000	0.000	0.000
192	B	207	ALA	0	-0.088	-0.047	56.587	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	208	GLY	0	0.047	0.037	58.030	0.001	0.001	0.000	0.000	0.000	0.000
194	B	209	LYS	1	0.819	0.903	61.001	0.040	0.040	0.000	0.000	0.000	0.000
195	B	210	PHE	0	0.092	0.016	63.716	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	211	GLN	0	0.023	0.021	65.252	0.001	0.001	0.000	0.000	0.000	0.000
197	B	212	VAL	0	-0.028	-0.012	62.779	0.000	0.000	0.000	0.000	0.000	0.000
198	B	213	VAL	0	-0.064	-0.032	64.610	0.000	0.000	0.000	0.000	0.000	0.000
199	B	214	PHE	0	0.012	0.008	66.987	0.000	0.000	0.000	0.000	0.000	0.000
200	B	215	ASN	0	-0.009	0.006	69.249	0.001	0.001	0.000	0.000	0.000	0.000
201	B	216	PRO	0	0.003	0.012	65.304	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	217	PRO	0	-0.011	-0.004	63.285	0.001	0.001	0.000	0.000	0.000	0.000
203	B	218	TRP	0	-0.053	-0.018	61.234	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	219	GLY	0	0.015	-0.003	66.573	0.001	0.001	0.000	0.000	0.000	0.000
205	B	220	ASP	-1	-0.745	-0.877	69.286	-0.027	-0.027	0.000	0.000	0.000	0.000
206	B	221	ILE	0	0.010	0.012	65.442	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	222	ASN	0	-0.046	-0.038	66.426	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	223	LYS	1	0.856	0.953	66.731	0.032	0.032	0.000	0.000	0.000	0.000
209	B	224	THR	0	0.001	0.010	64.242	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	225	GLY	0	0.015	0.001	62.084	0.000	0.000	0.000	0.000	0.000	0.000
211	B	226	ARG	1	0.907	0.949	58.122	0.040	0.040	0.000	0.000	0.000	0.000
212	B	227	SER	0	0.021	0.005	57.413	0.001	0.001	0.000	0.000	0.000	0.000
213	B	228	GLY	0	0.042	0.027	60.351	0.000	0.000	0.000	0.000	0.000	0.000
214	B	229	ILE	0	-0.014	-0.004	56.588	0.001	0.001	0.000	0.000	0.000	0.000
215	B	230	PRO	0	0.057	0.015	60.781	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	231	LEU	0	0.035	0.012	60.539	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	232	ALA	0	0.039	0.023	59.961	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	233	VAL	0	0.006	0.011	56.857	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	234	THR	0	0.003	-0.006	55.650	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	235	SER	0	-0.069	-0.034	55.001	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	236	MET	0	0.032	0.013	55.020	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	237	VAL	0	0.000	0.003	50.810	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	238	LYS	1	0.856	0.913	48.936	0.057	0.057	0.000	0.000	0.000	0.000
224	B	239	VAL	0	-0.004	-0.001	50.421	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	240	ALA	0	-0.009	0.005	48.923	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	241	GLU	-1	-0.839	-0.899	46.091	-0.064	-0.064	0.000	0.000	0.000	0.000
227	B	242	LEU	0	-0.089	-0.036	45.274	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	243	ASP	-1	-0.811	-0.881	46.734	-0.060	-0.060	0.000	0.000	0.000	0.000
229	B	244	GLY	0	0.014	0.013	45.122	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	245	HIS	0	0.004	-0.011	45.348	0.003	0.003	0.000	0.000	0.000	0.000
231	B	246	LYS	1	0.910	0.944	45.841	0.049	0.049	0.000	0.000	0.000	0.000
232	B	247	ARG	1	0.929	0.965	48.619	0.051	0.051	0.000	0.000	0.000	0.000
233	B	248	LEU	0	0.019	0.006	50.210	0.002	0.002	0.000	0.000	0.000	0.000
234	B	249	GLU	-1	-0.860	-0.927	51.299	-0.036	-0.036	0.000	0.000	0.000	0.000
235	B	250	ASP	-1	-0.846	-0.898	52.492	-0.043	-0.043	0.000	0.000	0.000	0.000
236	B	251	ILE	0	0.043	0.029	55.259	0.001	0.001	0.000	0.000	0.000	0.000
237	B	252	ARG	1	0.878	0.929	54.339	0.035	0.035	0.000	0.000	0.000	0.000
238	B	253	LYS	1	0.859	0.911	54.999	0.039	0.039	0.000	0.000	0.000	0.000
239	B	254	THR	0	0.008	0.016	59.429	0.001	0.001	0.000	0.000	0.000	0.000
240	B	255	LEU	0	-0.007	-0.005	61.271	0.001	0.001	0.000	0.000	0.000	0.000
241	B	256	LEU	0	-0.037	-0.005	61.240	0.001	0.001	0.000	0.000	0.000	0.000
242	B	257	ASP	-1	-0.880	-0.937	63.349	-0.028	-0.028	0.000	0.000	0.000	0.000
243	B	258	LEU	0	-0.078	-0.042	65.603	0.001	0.001	0.000	0.000	0.000	0.000
244	B	259	LYS	1	0.777	0.866	67.239	0.022	0.022	0.000	0.000	0.000	0.000
245	B	260	LYS	1	0.834	0.898	68.714	0.022	0.022	0.000	0.000	0.000	0.000
246	B	261	TRP	0	0.045	0.022	70.089	0.001	0.001	0.000	0.000	0.000	0.000
247	B	262	ILE	0	0.029	0.010	70.945	0.001	0.001	0.000	0.000	0.000	0.000
248	B	263	GLU	-1	-0.851	-0.908	72.332	-0.019	-0.019	0.000	0.000	0.000	0.000
249	B	264	ASP	-1	-0.850	-0.907	73.725	-0.020	-0.020	0.000	0.000	0.000	0.000
250	B	265	ASN	0	-0.067	-0.041	75.066	0.001	0.001	0.000	0.000	0.000	0.000
251	B	266	LYS	1	0.850	0.933	75.785	0.019	0.019	0.000	0.000	0.000	0.000
252	B	267	ASP	-1	-0.897	-0.949	79.146	-0.017	-0.017	0.000	0.000	0.000	0.000
253	B	268	GLU	-1	-0.974	-0.979	78.650	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	269	LEU	0	-0.144	-0.065	74.610	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	270	GLU	-1	-0.889	-0.948	79.176	-0.020	-0.020	0.000	0.000	0.000	0.000
256	B	271	ASP	-1	-0.851	-0.931	79.699	-0.017	-0.017	0.000	0.000	0.000	0.000
257	B	272	GLY	0	-0.048	-0.018	78.420	0.000	0.000	0.000	0.000	0.000	0.000
258	B	273	LYS	1	0.841	0.893	76.238	0.021	0.021	0.000	0.000	0.000	0.000
259	B	274	GLY	0	0.026	0.012	73.848	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	275	ASP	-1	-0.867	-0.941	72.604	-0.020	-0.020	0.000	0.000	0.000	0.000
261	B	276	GLU	-1	-0.860	-0.914	71.766	-0.022	-0.022	0.000	0.000	0.000	0.000
262	B	277	LEU	0	0.036	0.037	68.948	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	278	VAL	0	0.058	0.025	67.389	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	279	LYS	1	0.941	0.985	66.710	0.019	0.019	0.000	0.000	0.000	0.000
265	B	280	THR	0	0.007	-0.002	66.370	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	281	LEU	0	0.017	-0.004	63.862	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	282	THR	0	-0.039	-0.031	62.297	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	283	LYS	1	0.785	0.889	61.311	0.028	0.028	0.000	0.000	0.000	0.000
269	B	284	GLN	0	0.005	-0.016	60.926	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	285	LEU	0	0.058	0.025	55.999	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	286	ALA	0	-0.050	-0.013	56.580	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	287	ASP	-1	-0.781	-0.884	56.154	-0.032	-0.032	0.000	0.000	0.000	0.000
273	B	288	ALA	0	-0.032	-0.017	54.744	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	289	ILE	0	-0.026	-0.030	51.842	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	290	GLU	-1	-0.786	-0.870	51.188	-0.038	-0.038	0.000	0.000	0.000	0.000
276	B	291	LEU	0	-0.017	-0.010	50.914	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	292	ALA	0	0.009	0.017	48.825	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	293	LYS	1	0.800	0.890	46.639	0.036	0.036	0.000	0.000	0.000	0.000
279	B	294	LYS	1	0.889	0.916	46.401	0.041	0.041	0.000	0.000	0.000	0.000
280	B	295	SER	0	-0.031	-0.013	45.964	0.000	0.000	0.000	0.000	0.000	0.000
281	B	296	SER	0	0.016	0.003	44.008	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	297	ALA	0	0.006	-0.004	42.364	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	298	LEU	0	0.006	-0.002	41.552	-0.004	-0.004	0.000	0.000	0.000	0.000
284	B	299	ARG	1	0.920	0.982	39.481	0.060	0.060	0.000	0.000	0.000	0.000
285	B	300	ALA	0	-0.021	-0.006	37.850	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	301	GLN	0	-0.016	-0.012	36.438	-0.005	-0.005	0.000	0.000	0.000	0.000
287	B	302	GLY	0	0.005	0.004	35.854	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	303	ALA	0	0.035	0.014	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	304	GLN	0	0.001	0.006	31.545	-0.013	-0.013	0.000	0.000	0.000	0.000
290	B	305	ILE	0	0.021	0.011	25.749	0.000	0.000	0.000	0.000	0.000	0.000
291	B	306	ASP	-1	-0.812	-0.880	25.701	-0.200	-0.200	0.000	0.000	0.000	0.000
292	B	307	SER	0	0.031	-0.001	22.652	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	308	ILE	0	0.037	0.029	18.064	-0.015	-0.015	0.000	0.000	0.000	0.000
294	B	309	PHE	0	-0.015	0.004	20.642	-0.008	-0.008	0.000	0.000	0.000	0.000
295	B	310	SER	0	0.030	0.007	22.048	0.009	0.009	0.000	0.000	0.000	0.000
296	B	311	SER	0	-0.013	0.006	17.714	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	312	TYR	0	0.028	-0.018	14.585	-0.011	-0.011	0.000	0.000	0.000	0.000
298	B	313	TYR	0	-0.068	-0.048	18.436	0.016	0.016	0.000	0.000	0.000	0.000
299	B	314	TRP	0	0.005	-0.040	19.316	0.012	0.012	0.000	0.000	0.000	0.000
300	B	315	ALA	0	-0.016	-0.008	14.416	0.013	0.013	0.000	0.000	0.000	0.000
301	B	316	TRP	0	-0.049	-0.055	15.797	0.021	0.021	0.000	0.000	0.000	0.000
302	B	317	LYS	1	0.834	0.918	17.606	0.099	0.099	0.000	0.000	0.000	0.000
303	B	318	ALA	0	-0.037	-0.013	16.214	0.034	0.034	0.000	0.000	0.000	0.000
304	B	319	GLY	0	-0.085	-0.047	15.414	0.038	0.038	0.000	0.000	0.000	0.000
305	B	320	ILE	0	-0.044	-0.008	10.304	0.025	0.025	0.000	0.000	0.000	0.000
306	B	321	THR	0	0.036	0.017	10.314	-0.005	-0.005	0.000	0.000	0.000	0.000
307	B	322	PRO	0	0.058	0.001	9.367	-0.139	-0.139	0.000	0.000	0.000	0.000
308	B	323	VAL	0	0.014	0.021	5.756	-0.270	-0.270	0.000	0.000	0.000	0.000
309	B	324	THR	0	0.017	0.005	4.795	-0.373	-0.371	-0.001	-0.003	0.003	0.000
310	B	325	PHE	0	0.009	0.007	6.794	-0.091	-0.091	0.000	0.000	0.000	0.000
311	B	326	PRO	0	0.042	0.015	3.328	0.188	0.508	0.009	-0.105	-0.223	0.000
312	B	327	THR	0	-0.011	-0.009	3.946	-0.088	0.104	0.000	-0.022	-0.170	0.000
313	B	328	LEU	0	-0.035	-0.008	5.754	0.340	0.340	0.000	0.000	0.000	0.000
314	B	329	SER	0	0.007	-0.009	7.676	0.029	0.029	0.000	0.000	0.000	0.000
315	B	330	GLN	0	0.047	0.026	6.017	-0.192	-0.192	0.000	0.000	0.000	0.000
316	B	331	PHE	0	-0.045	-0.028	8.114	0.247	0.247	0.000	0.000	0.000	0.000
317	B	332	LEU	0	-0.021	-0.028	10.747	0.106	0.106	0.000	0.000	0.000	0.000
318	B	333	PHE	0	0.040	0.032	10.835	0.058	0.058	0.000	0.000	0.000	0.000
319	B	334	GLU	-1	-0.819	-0.889	10.991	-0.552	-0.552	0.000	0.000	0.000	0.000
320	B	335	MET	0	-0.104	-0.039	13.658	0.112	0.112	0.000	0.000	0.000	0.000
321	B	336	GLY	0	0.040	0.031	16.276	0.057	0.057	0.000	0.000	0.000	0.000
322	B	337	GLN	0	0.044	0.020	13.921	0.025	0.025	0.000	0.000	0.000	0.000
323	B	338	GLY	0	0.004	-0.002	18.345	0.031	0.031	0.000	0.000	0.000	0.000
324	B	339	PRO	0	0.019	0.031	21.089	-0.011	-0.011	0.000	0.000	0.000	0.000
325	B	340	ARG	1	0.786	0.858	15.289	0.377	0.377	0.000	0.000	0.000	0.000
326	B	341	GLY	0	0.055	0.016	19.998	0.016	0.016	0.000	0.000	0.000	0.000
327	B	342	GLY	0	0.064	0.040	20.981	0.008	0.008	0.000	0.000	0.000	0.000
328	B	343	LYS	1	1.010	0.990	22.695	0.069	0.069	0.000	0.000	0.000	0.000
329	B	344	LYS	1	0.884	0.947	20.981	0.150	0.150	0.000	0.000	0.000	0.000
330	B	345	MET	0	0.037	0.054	17.439	0.003	0.003	0.000	0.000	0.000	0.000
331	B	346	ILE	0	0.069	0.024	18.300	0.012	0.012	0.000	0.000	0.000	0.000
332	B	347	LYS	1	0.938	0.976	20.414	0.023	0.023	0.000	0.000	0.000	0.000
333	B	348	ALA	0	0.016	0.005	15.563	0.029	0.029	0.000	0.000	0.000	0.000
334	B	349	LEU	0	-0.015	0.005	14.560	0.037	0.037	0.000	0.000	0.000	0.000
335	B	350	THR	0	-0.057	-0.031	16.702	0.035	0.035	0.000	0.000	0.000	0.000
336	B	351	ASN	0	-0.021	-0.015	17.396	0.026	0.026	0.000	0.000	0.000	0.000
337	B	352	THR	0	-0.016	0.020	11.414	0.095	0.095	0.000	0.000	0.000	0.000
338	B	353	PRO	0	0.045	0.020	11.063	-0.022	-0.022	0.000	0.000	0.000	0.000
339	B	354	LEU	0	-0.033	-0.001	7.165	0.012	0.012	0.000	0.000	0.000	0.000
340	B	355	LYS	1	0.993	0.967	11.769	-0.382	-0.382	0.000	0.000	0.000	0.000
341	B	356	TRP	0	0.004	0.004	8.862	-0.025	-0.025	0.000	0.000	0.000	0.000
342	B	357	GLY	0	0.036	0.027	13.955	-0.048	-0.048	0.000	0.000	0.000	0.000
343	B	358	LYS	1	0.952	0.946	15.134	-0.128	-0.128	0.000	0.000	0.000	0.000
344	B	359	LYS	1	0.967	0.998	17.191	-0.013	-0.013	0.000	0.000	0.000	0.000
345	B	360	ILE	0	0.039	0.029	15.724	-0.006	-0.006	0.000	0.000	0.000	0.000
346	B	361	ILE	0	-0.008	-0.007	18.796	-0.003	-0.003	0.000	0.000	0.000	0.000
347	B	362	SER	0	-0.088	-0.042	21.229	0.006	0.006	0.000	0.000	0.000	0.000
348	B	363	LEU	0	-0.029	-0.015	20.100	0.002	0.002	0.000	0.000	0.000	0.000
349	B	364	PHE	0	-0.020	-0.015	20.161	-0.010	-0.010	0.000	0.000	0.000	0.000
350	B	365	ALA	0	-0.001	-0.010	25.110	0.011	0.011	0.000	0.000	0.000	0.000
351	B	366	GLU	-1	-0.873	-0.924	28.750	-0.038	-0.038	0.000	0.000	0.000	0.000
352	B	367	ASP	-1	-0.912	-0.988	30.623	-0.082	-0.082	0.000	0.000	0.000	0.000
353	B	368	ASP	-1	-0.945	-0.961	32.874	-0.039	-0.039	0.000	0.000	0.000	0.000
354	B	369	PHE	0	-0.081	-0.043	33.424	0.000	0.000	0.000	0.000	0.000	0.000
355	B	370	ASN	0	0.030	0.014	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	371	GLY	0	0.017	0.022	39.146	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	372	ASN	0	-0.040	-0.042	38.674	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	373	LYS	1	0.872	0.953	32.525	0.073	0.073	0.000	0.000	0.000	0.000
359	B	374	LEU	0	-0.091	-0.030	33.718	-0.008	-0.008	0.000	0.000	0.000	0.000
360	B	375	TYR	0	-0.051	-0.036	35.345	-0.001	-0.001	0.000	0.000	0.000	0.000
361	B	376	MET	0	0.087	0.060	30.228	0.001	0.001	0.000	0.000	0.000	0.000
362	B	377	HIS	0	0.038	0.014	29.699	-0.003	-0.003	0.000	0.000	0.000	0.000
363	B	378	PRO	0	-0.009	0.001	29.138	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	379	GLY	0	0.016	0.010	26.200	-0.015	-0.015	0.000	0.000	0.000	0.000
365	B	380	VAL	0	-0.019	0.008	26.042	0.000	0.000	0.000	0.000	0.000	0.000
366	B	381	LEU	0	0.011	0.026	19.837	-0.009	-0.009	0.000	0.000	0.000	0.000
367	B	382	THR	0	0.088	0.032	24.372	0.011	0.011	0.000	0.000	0.000	0.000
368	B	383	ALA	0	0.052	0.017	22.723	-0.018	-0.018	0.000	0.000	0.000	0.000
369	B	384	GLY	0	0.072	0.034	22.693	-0.019	-0.019	0.000	0.000	0.000	0.000
370	B	385	ARG	1	0.852	0.926	23.881	0.114	0.114	0.000	0.000	0.000	0.000
371	B	386	MET	0	0.056	0.034	16.135	-0.018	-0.018	0.000	0.000	0.000	0.000
372	B	387	SER	0	-0.030	-0.018	18.952	-0.044	-0.044	0.000	0.000	0.000	0.000
373	B	388	GLU	-1	-0.810	-0.883	21.139	-0.236	-0.236	0.000	0.000	0.000	0.000
374	B	389	MET	0	0.011	0.009	15.429	-0.012	-0.012	0.000	0.000	0.000	0.000
375	B	390	GLY	0	0.003	-0.003	16.005	-0.066	-0.066	0.000	0.000	0.000	0.000
376	B	391	ALA	0	0.009	0.006	16.688	-0.053	-0.053	0.000	0.000	0.000	0.000
377	B	392	CYS	0	-0.135	-0.047	17.447	0.010	0.010	0.000	0.000	0.000	0.000
378	B	393	PHE	0	0.000	-0.042	12.266	-0.030	-0.030	0.000	0.000	0.000	0.000
379	B	394	GLY	0	-0.001	0.014	12.033	-0.187	-0.187	0.000	0.000	0.000	0.000
380	B	395	VAL	0	0.011	0.008	13.578	0.052	0.052	0.000	0.000	0.000	0.000
381	B	396	VAL	0	0.022	-0.004	11.434	0.007	0.007	0.000	0.000	0.000	0.000
382	B	397	PRO	0	0.003	0.027	8.017	-0.053	-0.053	0.000	0.000	0.000	0.000
383	B	398	VAL	0	0.007	-0.013	6.478	-0.297	-0.297	0.000	0.000	0.000	0.000
384	B	399	SER	0	-0.044	-0.029	2.371	-1.934	0.486	0.987	-1.476	-1.931	-0.010
385	B	400	ASN	0	-0.028	-0.010	3.834	-1.823	-1.123	0.007	-0.174	-0.533	-0.001
386	B	401	PRO	0	0.066	0.032	6.263	0.424	0.424	0.000	0.000	0.000	0.000
387	B	402	GLU	-1	-0.914	-0.960	9.535	-0.530	-0.530	0.000	0.000	0.000	0.000
388	B	403	ASP	-1	-0.881	-0.938	8.831	-1.362	-1.362	0.000	0.000	0.000	0.000
389	B	404	ALA	0	-0.031	-0.030	11.581	0.103	0.103	0.000	0.000	0.000	0.000
390	B	405	VAL	0	-0.024	0.004	14.112	0.085	0.085	0.000	0.000	0.000	0.000
391	B	406	LEU	0	-0.042	-0.019	13.249	0.064	0.064	0.000	0.000	0.000	0.000
392	B	407	GLY	0	-0.019	0.006	16.418	0.062	0.062	0.000	0.000	0.000	0.000
393	B	408	SER	0	-0.055	-0.052	15.464	-0.007	-0.007	0.000	0.000	0.000	0.000
394	B	409	GLY	0	-0.031	-0.007	17.608	0.018	0.018	0.000	0.000	0.000	0.000
395	B	410	HIS	0	-0.022	0.000	16.413	0.058	0.058	0.000	0.000	0.000	0.000
396	B	411	SER	0	0.081	0.027	21.527	0.001	0.001	0.000	0.000	0.000	0.000
397	B	412	LYS	1	0.848	0.908	23.396	0.216	0.216	0.000	0.000	0.000	0.000
398	B	413	SER	0	-0.017	-0.020	22.065	-0.007	-0.007	0.000	0.000	0.000	0.000
399	B	414	LEU	0	0.029	0.016	24.291	0.004	0.004	0.000	0.000	0.000	0.000
400	B	415	LEU	0	-0.040	-0.022	27.803	0.011	0.011	0.000	0.000	0.000	0.000
401	B	416	ASN	0	-0.046	-0.025	24.868	0.021	0.021	0.000	0.000	0.000	0.000
402	B	417	TYR	0	0.015	0.000	27.743	0.001	0.001	0.000	0.000	0.000	0.000
403	B	418	LYS	1	0.885	0.952	30.306	0.173	0.173	0.000	0.000	0.000	0.000
404	B	419	ILE	0	-0.031	-0.028	33.308	0.003	0.003	0.000	0.000	0.000	0.000
405	B	420	ASP	-1	-0.834	-0.913	36.160	-0.133	-0.133	0.000	0.000	0.000	0.000
406	B	421	THR	0	0.039	-0.004	38.887	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	422	ASN	0	-0.037	-0.013	37.753	0.004	0.004	0.000	0.000	0.000	0.000
408	B	423	ALA	0	0.023	0.020	35.817	0.000	0.000	0.000	0.000	0.000	0.000
409	B	424	GLY	0	-0.012	-0.009	37.607	-0.003	-0.003	0.000	0.000	0.000	0.000
410	B	425	ASN	0	-0.053	-0.033	37.287	-0.006	-0.006	0.000	0.000	0.000	0.000
411	B	426	PRO	0	0.052	0.026	32.865	0.002	0.002	0.000	0.000	0.000	0.000
412	B	427	CYS	0	-0.035	-0.012	31.561	-0.002	-0.002	0.000	0.000	0.000	0.000
413	B	428	ALA	0	-0.001	-0.006	33.675	0.000	0.000	0.000	0.000	0.000	0.000
414	B	429	LYS	1	0.880	0.944	35.997	0.122	0.122	0.000	0.000	0.000	0.000
415	B	430	GLU	-1	-0.772	-0.895	30.775	-0.167	-0.167	0.000	0.000	0.000	0.000
416	B	431	ILE	0	-0.050	-0.029	33.394	0.002	0.002	0.000	0.000	0.000	0.000
417	B	432	VAL	0	0.021	0.008	34.748	0.004	0.004	0.000	0.000	0.000	0.000
418	B	433	GLN	0	-0.010	0.020	34.189	0.010	0.010	0.000	0.000	0.000	0.000
419	B	434	LEU	0	-0.006	-0.012	30.086	0.002	0.002	0.000	0.000	0.000	0.000
420	B	435	PHE	0	-0.023	-0.022	34.156	0.004	0.004	0.000	0.000	0.000	0.000
421	B	436	ARG	1	0.829	0.906	37.363	0.108	0.108	0.000	0.000	0.000	0.000
422	B	437	ILE	0	0.009	-0.007	33.414	0.003	0.003	0.000	0.000	0.000	0.000
423	B	438	GLN	0	-0.004	0.002	34.323	0.000	0.000	0.000	0.000	0.000	0.000
424	B	439	LYS	1	0.818	0.890	36.820	0.091	0.091	0.000	0.000	0.000	0.000
425	B	440	ALA	0	-0.024	0.007	39.099	0.005	0.005	0.000	0.000	0.000	0.000
426	B	441	GLY	0	0.020	0.016	38.628	0.004	0.004	0.000	0.000	0.000	0.000
427	B	442	PHE	0	-0.081	-0.054	34.158	0.001	0.001	0.000	0.000	0.000	0.000
428	B	443	ASP	-1	-0.894	-0.925	39.889	-0.064	-0.064	0.000	0.000	0.000	0.000
429	B	444	LEU	0	-0.015	-0.025	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
430	B	445	ASP	-1	-0.824	-0.890	41.126	-0.069	-0.069	0.000	0.000	0.000	0.000
431	B	446	SER	0	0.031	0.013	43.564	0.003	0.003	0.000	0.000	0.000	0.000
432	B	447	MET	0	-0.046	-0.013	35.142	0.000	0.000	0.000	0.000	0.000	0.000
433	B	448	ASP	-1	-0.767	-0.883	36.602	-0.073	-0.073	0.000	0.000	0.000	0.000
434	B	449	ILE	0	-0.094	-0.052	32.438	-0.003	-0.003	0.000	0.000	0.000	0.000
435	B	450	VAL	0	0.052	0.040	35.518	-0.002	-0.002	0.000	0.000	0.000	0.000
436	B	451	ALA	0	-0.007	-0.009	30.735	-0.002	-0.002	0.000	0.000	0.000	0.000
437	B	452	SER	0	0.056	0.012	32.562	-0.005	-0.005	0.000	0.000	0.000	0.000
438	B	453	GLH	0	-0.022	-0.059	34.303	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	454	HIS	0	-0.017	-0.015	31.112	-0.008	-0.008	0.000	0.000	0.000	0.000
440	B	455	LEU	0	0.009	-0.001	28.614	-0.004	-0.004	0.000	0.000	0.000	0.000
441	B	456	LEU	0	0.045	0.032	32.753	-0.003	-0.003	0.000	0.000	0.000	0.000
442	B	457	HIS	0	0.008	-0.010	35.910	0.002	0.002	0.000	0.000	0.000	0.000
443	B	458	GLN	0	0.006	0.004	29.739	-0.007	-0.007	0.000	0.000	0.000	0.000
444	B	459	SER	0	0.073	0.044	34.165	0.001	0.001	0.000	0.000	0.000	0.000
445	B	460	LEU	0	-0.019	-0.002	35.211	0.003	0.003	0.000	0.000	0.000	0.000
446	B	461	VAL	0	-0.059	-0.028	36.017	0.005	0.005	0.000	0.000	0.000	0.000
447	B	462	GLY	0	0.004	0.009	36.420	0.004	0.004	0.000	0.000	0.000	0.000
448	B	463	LYS	1	0.814	0.913	29.653	0.164	0.164	0.000	0.000	0.000	0.000
449	B	464	ARG	1	0.902	0.958	31.575	0.137	0.137	0.000	0.000	0.000	0.000
450	B	465	CYS	0	0.022	0.029	25.496	-0.019	-0.019	0.000	0.000	0.000	0.000
451	B	466	HIS	0	0.025	0.009	20.776	0.040	0.040	0.000	0.000	0.000	0.000
452	B	467	PHE	0	0.018	0.005	18.929	0.007	0.007	0.000	0.000	0.000	0.000
453	B	468	GLN	0	0.024	0.018	24.838	0.012	0.012	0.000	0.000	0.000	0.000
454	B	469	ASN	0	-0.057	-0.042	28.564	0.010	0.010	0.000	0.000	0.000	0.000
455	B	470	ALA	0	0.052	0.011	30.292	0.006	0.006	0.000	0.000	0.000	0.000
456	B	471	TYR	0	-0.010	0.003	33.538	0.009	0.009	0.000	0.000	0.000	0.000
457	B	472	LYS	1	0.856	0.927	34.677	0.109	0.109	0.000	0.000	0.000	0.000
458	B	473	VAL	0	0.006	0.020	36.587	0.003	0.003	0.000	0.000	0.000	0.000
459	B	474	LYS	1	0.888	0.959	39.092	0.082	0.082	0.000	0.000	0.000	0.000
460	B	475	GLY	0	0.067	0.018	42.544	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	476	ASN	0	-0.054	-0.036	43.152	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	477	ALA	0	0.003	-0.009	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
463	B	478	THR	0	0.014	0.021	42.644	-0.002	-0.002	0.000	0.000	0.000	0.000
464	B	479	ASN	0	-0.045	-0.010	45.072	0.007	0.007	0.000	0.000	0.000	0.000
465	B	480	VAL	0	0.038	0.019	47.233	0.000	0.000	0.000	0.000	0.000	0.000
466	B	481	GLU	-1	-0.779	-0.855	45.290	-0.087	-0.087	0.000	0.000	0.000	0.000

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