FMO DATABASE

FMODB ID: J2M19

Calculation Name: 2BMF-B-Xray372

Preferred Name: Genome polyprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2BMF

Chain ID: B

ChEMBL ID: CHEMBL3559678

UniProt ID: Q91H74

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	443
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8474932.448424
FMO2-HF: Nuclear repulsion	8295421.93782
FMO2-HF: Total energy	-179510.510604
FMO2-MP2: Total energy	-180028.474131

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:168:ALA)

Summations of interaction energy for fragment #1(B:168:ALA)

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.
-1.476	0.646	-0.009	-1.191	-0.922	0.004

Interaction energy analysis for fragmet #1(B:168:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.009

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	170	ALA	0	0.035	0.031	3.863	-0.547	1.575	-0.009	-1.191	-0.922	0.004
4	B	171	SER	0	0.012	-0.009	6.354	0.074	0.074	0.000	0.000	0.000	0.000
5	B	172	ILE	0	-0.003	-0.003	9.041	0.060	0.060	0.000	0.000	0.000	0.000
6	B	173	GLU	-1	-0.822	-0.907	8.062	-1.672	-1.672	0.000	0.000	0.000	0.000
7	B	174	ASP	-1	-0.785	-0.880	10.406	-0.307	-0.307	0.000	0.000	0.000	0.000
8	B	175	ASN	0	-0.028	-0.012	11.195	0.174	0.174	0.000	0.000	0.000	0.000
9	B	176	PRO	0	0.003	0.001	13.139	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	177	GLU	-1	-0.920	-0.940	15.042	-0.149	-0.149	0.000	0.000	0.000	0.000
11	B	178	ILE	0	-0.073	-0.044	16.980	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	179	GLU	-1	-0.841	-0.927	20.647	-0.094	-0.094	0.000	0.000	0.000	0.000
13	B	180	ASP	-1	-0.749	-0.860	23.706	-0.058	-0.058	0.000	0.000	0.000	0.000
14	B	181	ASP	-1	-0.800	-0.881	25.150	-0.057	-0.057	0.000	0.000	0.000	0.000
15	B	182	ILE	0	-0.023	-0.010	26.070	0.006	0.006	0.000	0.000	0.000	0.000
16	B	183	PHE	0	-0.032	-0.019	22.696	0.005	0.005	0.000	0.000	0.000	0.000
17	B	184	ARG	1	0.760	0.875	28.003	0.067	0.067	0.000	0.000	0.000	0.000
18	B	185	LYS	1	0.839	0.913	31.605	0.026	0.026	0.000	0.000	0.000	0.000
19	B	186	LYS	1	0.849	0.941	35.095	0.037	0.037	0.000	0.000	0.000	0.000
20	B	187	ARG	1	0.825	0.912	32.151	0.058	0.058	0.000	0.000	0.000	0.000
21	B	188	LEU	0	0.006	-0.008	34.636	0.001	0.001	0.000	0.000	0.000	0.000
22	B	189	THR	0	0.014	0.010	28.600	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	190	ILE	0	0.031	0.010	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	191	MET	0	-0.030	-0.012	24.580	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	192	ASP	-1	-0.865	-0.942	29.877	-0.130	-0.130	0.000	0.000	0.000	0.000
26	B	193	LEU	0	-0.066	-0.022	25.152	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	194	HIS	0	0.072	0.024	25.835	0.011	0.011	0.000	0.000	0.000	0.000
28	B	195	PRO	0	0.052	0.014	28.463	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	196	GLY	0	-0.045	-0.032	26.826	0.002	0.002	0.000	0.000	0.000	0.000
30	B	197	ALA	0	-0.003	0.019	23.798	-0.024	-0.024	0.000	0.000	0.000	0.000
31	B	198	GLY	0	0.015	0.012	21.541	-0.023	-0.023	0.000	0.000	0.000	0.000
32	B	199	LYS	1	0.768	0.856	21.585	0.147	0.147	0.000	0.000	0.000	0.000
33	B	200	THR	0	-0.061	-0.046	22.904	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	201	LYS	1	0.790	0.865	19.634	0.224	0.224	0.000	0.000	0.000	0.000
35	B	202	ARG	1	0.865	0.944	14.237	0.557	0.557	0.000	0.000	0.000	0.000
36	B	203	TYR	0	0.053	0.018	18.049	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	204	LEU	0	0.030	0.024	20.274	0.017	0.017	0.000	0.000	0.000	0.000
38	B	205	PRO	0	0.013	-0.003	17.496	0.022	0.022	0.000	0.000	0.000	0.000
39	B	206	ALA	0	0.018	0.025	16.756	0.025	0.025	0.000	0.000	0.000	0.000
40	B	207	ILE	0	0.039	0.010	18.152	0.030	0.030	0.000	0.000	0.000	0.000
41	B	208	VAL	0	0.013	0.002	21.848	0.024	0.024	0.000	0.000	0.000	0.000
42	B	209	ARG	1	0.738	0.851	14.390	0.316	0.316	0.000	0.000	0.000	0.000
43	B	210	GLU	-1	-0.776	-0.874	18.619	-0.067	-0.067	0.000	0.000	0.000	0.000
44	B	211	ALA	0	0.006	0.003	20.889	0.017	0.017	0.000	0.000	0.000	0.000
45	B	212	ILE	0	-0.059	-0.033	21.931	0.016	0.016	0.000	0.000	0.000	0.000
46	B	213	LYS	1	0.826	0.908	17.793	0.050	0.050	0.000	0.000	0.000	0.000
47	B	214	ARG	1	0.799	0.894	21.107	0.088	0.088	0.000	0.000	0.000	0.000
48	B	215	GLY	0	-0.019	0.002	25.389	0.003	0.003	0.000	0.000	0.000	0.000
49	B	216	LEU	0	0.001	0.003	27.260	0.002	0.002	0.000	0.000	0.000	0.000
50	B	217	ARG	1	0.766	0.870	28.864	0.026	0.026	0.000	0.000	0.000	0.000
51	B	218	THR	0	0.019	-0.017	27.489	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	219	LEU	0	-0.049	-0.020	30.432	0.004	0.004	0.000	0.000	0.000	0.000
53	B	220	ILE	0	0.038	0.021	26.375	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	221	LEU	0	-0.025	-0.014	30.571	0.006	0.006	0.000	0.000	0.000	0.000
55	B	222	ALA	0	0.070	0.030	31.195	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	223	PRO	0	0.002	0.014	32.728	0.008	0.008	0.000	0.000	0.000	0.000
57	B	224	THR	0	0.033	-0.003	34.626	0.005	0.005	0.000	0.000	0.000	0.000
58	B	225	ARG	1	0.876	0.887	33.942	0.057	0.057	0.000	0.000	0.000	0.000
59	B	226	VAL	0	0.016	0.022	32.043	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	227	VAL	0	0.039	0.025	29.529	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	228	ALA	0	0.002	-0.007	28.989	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	229	ALA	0	0.050	0.027	28.559	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	230	GLU	-1	-0.856	-0.908	25.478	-0.184	-0.184	0.000	0.000	0.000	0.000
64	B	231	MET	0	0.001	0.002	24.550	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	232	GLU	-1	-0.944	-0.975	23.704	-0.087	-0.087	0.000	0.000	0.000	0.000
66	B	233	GLU	-1	-0.874	-0.917	21.500	-0.212	-0.212	0.000	0.000	0.000	0.000
67	B	234	ALA	0	0.037	0.021	19.800	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	235	LEU	0	-0.069	-0.040	18.902	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	236	ARG	1	0.856	0.935	13.456	0.317	0.317	0.000	0.000	0.000	0.000
70	B	237	GLY	0	-0.002	-0.008	18.648	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	238	LEU	0	-0.036	-0.001	18.096	0.021	0.021	0.000	0.000	0.000	0.000
72	B	239	PRO	0	-0.019	-0.009	21.308	0.002	0.002	0.000	0.000	0.000	0.000
73	B	240	ILE	0	-0.001	-0.012	23.467	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	241	ARG	1	0.847	0.933	27.095	0.027	0.027	0.000	0.000	0.000	0.000
75	B	242	TYR	0	0.127	0.063	24.453	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	243	GLN	0	0.007	0.013	31.383	0.009	0.009	0.000	0.000	0.000	0.000
77	B	252	THR	0	-0.053	-0.037	29.938	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	253	GLY	0	-0.013	-0.007	30.954	0.004	0.004	0.000	0.000	0.000	0.000
79	B	254	ARG	1	0.901	0.934	30.700	-0.025	-0.025	0.000	0.000	0.000	0.000
80	B	255	GLU	-1	-0.798	-0.881	27.540	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	256	ILE	0	0.011	0.015	26.728	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	257	VAL	0	0.035	0.024	25.615	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	258	ASP	-1	-0.755	-0.822	29.067	-0.031	-0.031	0.000	0.000	0.000	0.000
84	B	259	LEU	0	0.020	0.012	27.548	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	260	MET	0	-0.045	-0.019	31.147	0.007	0.007	0.000	0.000	0.000	0.000
86	B	261	CYS	0	0.020	0.014	33.912	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	262	HIS	0	0.058	0.039	34.575	0.011	0.011	0.000	0.000	0.000	0.000
88	B	263	ALA	0	0.076	0.032	38.242	0.004	0.004	0.000	0.000	0.000	0.000
89	B	264	THR	0	-0.075	-0.038	38.578	0.004	0.004	0.000	0.000	0.000	0.000
90	B	265	PHE	0	0.055	0.025	38.047	0.004	0.004	0.000	0.000	0.000	0.000
91	B	266	THR	0	0.035	0.012	40.080	0.004	0.004	0.000	0.000	0.000	0.000
92	B	267	MET	0	-0.020	0.000	43.436	0.003	0.003	0.000	0.000	0.000	0.000
93	B	268	ARG	1	0.866	0.924	38.213	0.040	0.040	0.000	0.000	0.000	0.000
94	B	269	LEU	0	-0.002	0.020	41.654	0.003	0.003	0.000	0.000	0.000	0.000
95	B	270	LEU	0	0.000	0.016	45.258	0.001	0.001	0.000	0.000	0.000	0.000
96	B	271	SER	0	-0.079	-0.039	46.752	0.003	0.003	0.000	0.000	0.000	0.000
97	B	272	PRO	0	-0.003	-0.026	48.874	0.000	0.000	0.000	0.000	0.000	0.000
98	B	273	ILE	0	-0.038	-0.006	44.512	0.002	0.002	0.000	0.000	0.000	0.000
99	B	274	ARG	1	0.915	0.955	41.225	0.015	0.015	0.000	0.000	0.000	0.000
100	B	275	VAL	0	0.039	0.023	39.978	0.001	0.001	0.000	0.000	0.000	0.000
101	B	276	PRO	0	-0.038	-0.018	36.879	0.003	0.003	0.000	0.000	0.000	0.000
102	B	277	ASN	0	-0.025	-0.011	38.611	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	278	TYR	0	-0.064	-0.064	33.433	0.002	0.002	0.000	0.000	0.000	0.000
104	B	279	ASN	0	0.004	0.006	32.217	0.001	0.001	0.000	0.000	0.000	0.000
105	B	280	LEU	0	0.037	0.031	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	281	ILE	0	-0.027	-0.021	31.787	0.002	0.002	0.000	0.000	0.000	0.000
107	B	282	ILE	0	0.014	0.013	26.560	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	283	MET	0	-0.043	-0.013	30.820	0.004	0.004	0.000	0.000	0.000	0.000
109	B	284	ASP	-1	-0.770	-0.879	28.436	-0.155	-0.155	0.000	0.000	0.000	0.000
110	B	285	GLU	-1	-0.814	-0.923	31.166	-0.132	-0.132	0.000	0.000	0.000	0.000
111	B	286	ALA	0	-0.037	-0.018	33.670	0.009	0.009	0.000	0.000	0.000	0.000
112	B	287	HIS	0	0.048	0.043	34.558	0.005	0.005	0.000	0.000	0.000	0.000
113	B	288	PHE	0	-0.044	-0.022	37.931	0.004	0.004	0.000	0.000	0.000	0.000
114	B	289	THR	0	0.062	0.024	39.807	0.002	0.002	0.000	0.000	0.000	0.000
115	B	290	ASP	-1	-0.812	-0.893	42.913	-0.056	-0.056	0.000	0.000	0.000	0.000
116	B	291	PRO	0	0.026	0.008	44.174	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	292	ALA	0	0.007	-0.005	43.666	0.001	0.001	0.000	0.000	0.000	0.000
118	B	293	SER	0	-0.017	-0.028	39.531	0.001	0.001	0.000	0.000	0.000	0.000
119	B	294	ILE	0	0.019	0.022	41.192	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	295	ALA	0	0.006	0.006	43.674	0.001	0.001	0.000	0.000	0.000	0.000
121	B	296	ALA	0	-0.042	-0.025	39.348	0.002	0.002	0.000	0.000	0.000	0.000
122	B	297	ARG	1	0.772	0.869	38.618	0.075	0.075	0.000	0.000	0.000	0.000
123	B	298	GLY	0	0.065	0.049	40.385	0.000	0.000	0.000	0.000	0.000	0.000
124	B	299	TYR	0	0.022	0.003	40.315	0.003	0.003	0.000	0.000	0.000	0.000
125	B	300	ILE	0	-0.026	-0.024	36.067	0.002	0.002	0.000	0.000	0.000	0.000
126	B	301	SER	0	0.007	-0.009	39.301	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	302	THR	0	0.058	0.029	40.936	0.002	0.002	0.000	0.000	0.000	0.000
128	B	303	ARG	1	0.780	0.872	39.396	0.034	0.034	0.000	0.000	0.000	0.000
129	B	304	VAL	0	-0.015	0.003	36.217	0.003	0.003	0.000	0.000	0.000	0.000
130	B	305	GLU	-1	-0.823	-0.897	39.121	-0.045	-0.045	0.000	0.000	0.000	0.000
131	B	306	MET	0	-0.027	-0.015	42.384	0.003	0.003	0.000	0.000	0.000	0.000
132	B	307	GLY	0	-0.026	-0.024	39.771	0.002	0.002	0.000	0.000	0.000	0.000
133	B	308	GLU	-1	-0.816	-0.903	39.462	-0.023	-0.023	0.000	0.000	0.000	0.000
134	B	309	ALA	0	-0.042	-0.008	35.564	0.002	0.002	0.000	0.000	0.000	0.000
135	B	310	ALA	0	0.028	0.028	31.794	0.001	0.001	0.000	0.000	0.000	0.000
136	B	311	GLY	0	0.027	0.001	33.234	0.002	0.002	0.000	0.000	0.000	0.000
137	B	312	ILE	0	-0.021	-0.004	27.090	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	313	PHE	0	-0.011	-0.013	31.247	0.003	0.003	0.000	0.000	0.000	0.000
139	B	314	MET	0	-0.009	0.000	26.187	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	315	THR	0	-0.031	-0.053	30.486	0.006	0.006	0.000	0.000	0.000	0.000
141	B	316	ALA	0	0.025	0.033	31.421	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	317	THR	0	-0.023	-0.001	32.895	0.001	0.001	0.000	0.000	0.000	0.000
143	B	318	PRO	0	0.028	0.029	35.094	0.007	0.007	0.000	0.000	0.000	0.000
144	B	319	PRO	0	0.001	-0.007	37.681	0.001	0.001	0.000	0.000	0.000	0.000
145	B	320	GLY	0	0.068	0.045	41.460	0.001	0.001	0.000	0.000	0.000	0.000
146	B	321	SER	0	-0.093	-0.058	38.813	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	322	ARG	1	1.001	0.995	40.938	0.076	0.076	0.000	0.000	0.000	0.000
148	B	323	ASP	-1	-0.842	-0.919	38.867	-0.105	-0.105	0.000	0.000	0.000	0.000
149	B	324	PRO	0	-0.008	-0.010	40.335	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	325	PHE	0	-0.049	-0.036	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	326	PRO	0	0.036	0.033	35.022	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	327	GLN	0	-0.005	-0.007	31.300	-0.008	-0.008	0.000	0.000	0.000	0.000
153	B	328	SER	0	-0.014	-0.024	30.658	0.003	0.003	0.000	0.000	0.000	0.000
154	B	329	ASN	0	-0.074	-0.034	24.870	0.002	0.002	0.000	0.000	0.000	0.000
155	B	330	ALA	0	-0.001	0.017	27.346	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	331	PRO	0	0.015	0.021	29.859	0.008	0.008	0.000	0.000	0.000	0.000
157	B	332	ILE	0	-0.009	0.001	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	333	MET	0	-0.058	-0.024	36.240	0.004	0.004	0.000	0.000	0.000	0.000
159	B	334	ASP	-1	-0.749	-0.857	39.584	-0.111	-0.111	0.000	0.000	0.000	0.000
160	B	335	GLU	-1	-0.848	-0.914	41.980	-0.080	-0.080	0.000	0.000	0.000	0.000
161	B	336	GLU	-1	-0.832	-0.885	45.614	-0.070	-0.070	0.000	0.000	0.000	0.000
162	B	337	ARG	1	0.817	0.879	45.283	0.084	0.084	0.000	0.000	0.000	0.000
163	B	338	GLU	-1	-0.847	-0.918	50.871	-0.053	-0.053	0.000	0.000	0.000	0.000
164	B	339	ILE	0	-0.032	-0.026	47.730	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	340	PRO	0	-0.013	0.009	50.917	0.002	0.002	0.000	0.000	0.000	0.000
166	B	341	GLU	-1	-0.814	-0.922	52.623	-0.057	-0.057	0.000	0.000	0.000	0.000
167	B	342	ARG	1	0.736	0.864	54.415	0.052	0.052	0.000	0.000	0.000	0.000
168	B	343	SER	0	-0.052	-0.059	55.122	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	344	TRP	0	0.035	-0.001	50.298	0.001	0.001	0.000	0.000	0.000	0.000
170	B	345	ASN	0	-0.022	-0.029	57.183	0.000	0.000	0.000	0.000	0.000	0.000
171	B	346	SER	0	0.002	0.002	58.253	0.001	0.001	0.000	0.000	0.000	0.000
172	B	347	GLY	0	0.025	0.030	56.865	0.001	0.001	0.000	0.000	0.000	0.000
173	B	348	HIS	0	-0.073	-0.070	52.486	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	349	GLU	-1	-0.785	-0.885	51.393	-0.058	-0.058	0.000	0.000	0.000	0.000
175	B	350	TRP	0	-0.009	-0.008	45.783	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	351	VAL	0	-0.036	-0.008	46.811	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	352	THR	0	-0.005	-0.038	46.180	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	353	ASP	-1	-0.852	-0.910	46.681	-0.068	-0.068	0.000	0.000	0.000	0.000
179	B	354	PHE	0	-0.078	-0.025	38.764	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	355	LYS	1	0.971	0.974	36.839	0.118	0.118	0.000	0.000	0.000	0.000
181	B	356	GLY	0	-0.040	-0.018	37.643	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	357	LYS	1	0.757	0.869	34.676	0.116	0.116	0.000	0.000	0.000	0.000
183	B	358	THR	0	0.018	0.006	37.667	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	359	VAL	0	-0.026	-0.007	36.762	0.003	0.003	0.000	0.000	0.000	0.000
185	B	360	TRP	0	0.015	-0.003	39.870	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	361	PHE	0	0.006	0.013	38.792	0.002	0.002	0.000	0.000	0.000	0.000
187	B	362	VAL	0	0.026	0.004	44.536	0.003	0.003	0.000	0.000	0.000	0.000
188	B	363	PRO	0	0.037	0.026	48.036	0.000	0.000	0.000	0.000	0.000	0.000
189	B	364	SER	0	-0.013	-0.027	50.414	0.003	0.003	0.000	0.000	0.000	0.000
190	B	365	ILE	0	0.045	0.022	48.800	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	366	LYS	1	0.958	0.982	50.812	0.040	0.040	0.000	0.000	0.000	0.000
192	B	367	ALA	0	0.063	0.030	52.640	0.001	0.001	0.000	0.000	0.000	0.000
193	B	368	GLY	0	0.046	0.016	49.409	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	369	ASN	0	-0.008	-0.009	50.042	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	370	ASP	-1	-0.824	-0.871	52.030	-0.048	-0.048	0.000	0.000	0.000	0.000
196	B	371	ILE	0	0.071	0.040	48.954	0.000	0.000	0.000	0.000	0.000	0.000
197	B	372	ALA	0	-0.001	-0.005	48.281	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	373	ALA	0	-0.039	-0.025	49.552	0.000	0.000	0.000	0.000	0.000	0.000
199	B	374	CYS	0	-0.087	-0.011	52.514	0.002	0.002	0.000	0.000	0.000	0.000
200	B	375	LEU	0	0.025	0.019	46.446	0.000	0.000	0.000	0.000	0.000	0.000
201	B	376	ARG	1	0.828	0.903	46.332	0.060	0.060	0.000	0.000	0.000	0.000
202	B	377	LYS	1	0.920	0.969	50.387	0.047	0.047	0.000	0.000	0.000	0.000
203	B	378	ASN	0	-0.039	-0.019	51.112	0.001	0.001	0.000	0.000	0.000	0.000
204	B	379	GLY	0	0.011	0.011	49.784	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	380	LYS	1	0.839	0.939	43.497	0.078	0.078	0.000	0.000	0.000	0.000
206	B	381	LYS	1	0.854	0.911	40.050	0.080	0.080	0.000	0.000	0.000	0.000
207	B	382	VAL	0	-0.020	-0.004	42.699	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	383	ILE	0	-0.009	0.004	38.813	0.004	0.004	0.000	0.000	0.000	0.000
209	B	384	GLN	0	0.014	0.000	42.723	0.000	0.000	0.000	0.000	0.000	0.000
210	B	385	LEU	0	0.004	0.009	38.353	0.000	0.000	0.000	0.000	0.000	0.000
211	B	386	SER	0	0.060	0.015	42.901	0.001	0.001	0.000	0.000	0.000	0.000
212	B	387	ARG	1	0.827	0.879	43.212	0.064	0.064	0.000	0.000	0.000	0.000
213	B	388	LYS	1	0.775	0.875	43.795	0.046	0.046	0.000	0.000	0.000	0.000
214	B	389	THR	0	0.012	0.004	43.528	0.003	0.003	0.000	0.000	0.000	0.000
215	B	390	PHE	0	0.020	0.007	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	391	ASP	-1	-0.800	-0.880	37.835	-0.074	-0.074	0.000	0.000	0.000	0.000
217	B	392	SER	0	-0.010	-0.013	37.666	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	393	GLU	-1	-0.809	-0.870	39.428	-0.065	-0.065	0.000	0.000	0.000	0.000
219	B	394	TYR	0	0.004	-0.005	31.175	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	395	ILE	0	0.022	0.020	31.867	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	396	LYS	1	0.841	0.908	34.458	0.064	0.064	0.000	0.000	0.000	0.000
222	B	397	THR	0	-0.047	-0.047	35.007	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	398	ARG	1	0.923	0.968	26.587	0.147	0.147	0.000	0.000	0.000	0.000
224	B	399	THR	0	-0.013	0.006	31.239	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	400	ASN	0	-0.057	-0.017	33.675	0.007	0.007	0.000	0.000	0.000	0.000
226	B	401	ASP	-1	-0.782	-0.867	35.255	-0.114	-0.114	0.000	0.000	0.000	0.000
227	B	402	TRP	0	-0.022	-0.042	34.726	0.008	0.008	0.000	0.000	0.000	0.000
228	B	403	ASP	-1	-0.776	-0.873	38.526	-0.087	-0.087	0.000	0.000	0.000	0.000
229	B	404	PHE	0	0.013	-0.007	40.618	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	405	VAL	0	-0.001	0.007	37.767	0.003	0.003	0.000	0.000	0.000	0.000
231	B	406	VAL	0	-0.002	0.015	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	407	THR	0	-0.052	-0.036	40.582	0.002	0.002	0.000	0.000	0.000	0.000
233	B	408	THR	0	-0.007	-0.018	43.625	0.001	0.001	0.000	0.000	0.000	0.000
234	B	409	ASP	-1	-0.715	-0.848	42.895	-0.074	-0.074	0.000	0.000	0.000	0.000
235	B	410	ILE	0	-0.033	-0.003	40.180	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	411	SER	0	-0.002	-0.016	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	412	GLU	-1	-0.773	-0.839	36.787	-0.092	-0.092	0.000	0.000	0.000	0.000
238	B	413	MET	0	-0.014	0.007	35.491	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	414	GLY	0	0.035	0.030	31.539	0.003	0.003	0.000	0.000	0.000	0.000
240	B	415	ALA	0	-0.078	-0.023	31.328	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	416	ASN	0	-0.074	-0.025	28.599	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	417	PHE	0	0.072	0.024	31.345	0.006	0.006	0.000	0.000	0.000	0.000
243	B	418	LYS	1	0.848	0.934	29.147	0.139	0.139	0.000	0.000	0.000	0.000
244	B	419	ALA	0	-0.028	-0.019	31.178	0.009	0.009	0.000	0.000	0.000	0.000
245	B	420	GLU	-1	-0.789	-0.890	33.018	-0.150	-0.150	0.000	0.000	0.000	0.000
246	B	421	ARG	1	0.844	0.923	35.500	0.092	0.092	0.000	0.000	0.000	0.000
247	B	422	VAL	0	-0.033	-0.005	37.505	0.000	0.000	0.000	0.000	0.000	0.000
248	B	423	ILE	0	-0.008	0.003	40.141	0.001	0.001	0.000	0.000	0.000	0.000
249	B	424	ASP	-1	-0.725	-0.866	43.352	-0.083	-0.083	0.000	0.000	0.000	0.000
250	B	425	PRO	0	-0.007	0.002	45.368	0.000	0.000	0.000	0.000	0.000	0.000
251	B	426	ARG	1	0.866	0.938	43.993	0.085	0.085	0.000	0.000	0.000	0.000
252	B	427	ARG	1	0.882	0.950	48.281	0.058	0.058	0.000	0.000	0.000	0.000
253	B	428	CYS	0	-0.062	-0.027	48.392	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	429	MET	0	-0.010	0.014	50.292	0.002	0.002	0.000	0.000	0.000	0.000
255	B	430	LYS	1	0.857	0.918	51.054	0.047	0.047	0.000	0.000	0.000	0.000
256	B	431	PRO	0	-0.024	-0.003	51.387	0.002	0.002	0.000	0.000	0.000	0.000
257	B	432	VAL	0	0.035	0.017	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	433	ILE	0	0.010	0.002	56.894	0.001	0.001	0.000	0.000	0.000	0.000
259	B	434	LEU	0	-0.006	-0.006	59.756	0.000	0.000	0.000	0.000	0.000	0.000
260	B	435	THR	0	0.032	-0.004	63.386	0.001	0.001	0.000	0.000	0.000	0.000
261	B	436	ASP	-1	-0.884	-0.928	65.601	-0.029	-0.029	0.000	0.000	0.000	0.000
262	B	437	GLY	0	-0.031	-0.006	68.812	0.000	0.000	0.000	0.000	0.000	0.000
263	B	438	GLU	-1	-0.853	-0.914	67.831	-0.025	-0.025	0.000	0.000	0.000	0.000
264	B	439	GLU	-1	-0.807	-0.860	61.523	-0.032	-0.032	0.000	0.000	0.000	0.000
265	B	440	ARG	1	0.831	0.896	62.769	0.030	0.030	0.000	0.000	0.000	0.000
266	B	441	VAL	0	-0.008	0.006	56.326	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	442	ILE	0	0.004	0.003	59.337	0.001	0.001	0.000	0.000	0.000	0.000
268	B	443	LEU	0	-0.015	-0.013	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	444	ALA	0	0.028	0.013	56.318	0.001	0.001	0.000	0.000	0.000	0.000
270	B	445	GLY	0	0.026	-0.007	56.097	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	446	PRO	0	0.003	-0.013	54.463	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	447	MET	0	0.020	0.039	52.008	0.002	0.002	0.000	0.000	0.000	0.000
273	B	448	PRO	0	0.019	0.011	51.400	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	449	VAL	0	-0.026	-0.020	45.735	0.001	0.001	0.000	0.000	0.000	0.000
275	B	450	THR	0	0.049	0.008	45.461	0.000	0.000	0.000	0.000	0.000	0.000
276	B	451	HIS	0	0.069	0.023	44.200	-0.004	-0.004	0.000	0.000	0.000	0.000
277	B	452	SER	0	0.054	0.007	40.328	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	453	SER	0	-0.066	-0.040	40.146	-0.005	-0.005	0.000	0.000	0.000	0.000
279	B	454	ALA	0	0.020	0.009	41.152	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	455	ALA	0	0.049	0.037	38.017	-0.005	-0.005	0.000	0.000	0.000	0.000
281	B	456	GLN	0	-0.019	-0.019	34.390	-0.014	-0.014	0.000	0.000	0.000	0.000
282	B	457	ARG	1	0.724	0.854	36.859	0.075	0.075	0.000	0.000	0.000	0.000
283	B	458	ARG	1	0.820	0.875	36.275	0.119	0.119	0.000	0.000	0.000	0.000
284	B	459	GLY	0	0.026	0.012	34.082	-0.007	-0.007	0.000	0.000	0.000	0.000
285	B	460	ARG	1	0.752	0.865	32.976	0.121	0.121	0.000	0.000	0.000	0.000
286	B	461	VAL	0	-0.078	-0.034	32.361	-0.009	-0.009	0.000	0.000	0.000	0.000
287	B	462	GLY	0	0.065	0.025	31.998	0.001	0.001	0.000	0.000	0.000	0.000
288	B	463	ARG	1	0.861	0.919	27.922	0.179	0.179	0.000	0.000	0.000	0.000
289	B	464	ASN	0	-0.010	0.004	25.165	-0.040	-0.040	0.000	0.000	0.000	0.000
290	B	465	PRO	0	0.061	0.016	22.804	0.014	0.014	0.000	0.000	0.000	0.000
291	B	466	LYS	1	0.900	0.966	24.314	0.221	0.221	0.000	0.000	0.000	0.000
292	B	467	ASN	0	-0.079	-0.039	26.117	0.008	0.008	0.000	0.000	0.000	0.000
293	B	468	GLU	-1	-0.843	-0.926	29.741	-0.194	-0.194	0.000	0.000	0.000	0.000
294	B	469	ASN	0	-0.099	-0.064	32.482	0.015	0.015	0.000	0.000	0.000	0.000
295	B	470	ASP	-1	-0.820	-0.895	31.986	-0.163	-0.163	0.000	0.000	0.000	0.000
296	B	471	GLN	0	-0.006	0.006	35.285	0.007	0.007	0.000	0.000	0.000	0.000
297	B	472	TYR	0	-0.046	-0.036	38.850	0.000	0.000	0.000	0.000	0.000	0.000
298	B	473	ILE	0	0.002	0.012	40.866	0.002	0.002	0.000	0.000	0.000	0.000
299	B	474	TYR	0	-0.042	-0.053	44.560	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	475	MET	0	0.021	0.023	46.753	0.002	0.002	0.000	0.000	0.000	0.000
301	B	476	GLY	0	-0.008	0.008	50.464	0.001	0.001	0.000	0.000	0.000	0.000
302	B	477	GLU	-1	-0.918	-0.967	49.626	-0.070	-0.070	0.000	0.000	0.000	0.000
303	B	478	PRO	0	-0.052	-0.025	46.176	0.002	0.002	0.000	0.000	0.000	0.000
304	B	479	LEU	0	-0.006	-0.026	49.127	0.002	0.002	0.000	0.000	0.000	0.000
305	B	480	GLU	-1	-0.940	-0.957	47.746	-0.068	-0.068	0.000	0.000	0.000	0.000
306	B	481	ASN	0	-0.019	-0.018	50.294	0.003	0.003	0.000	0.000	0.000	0.000
307	B	482	ASP	-1	-0.838	-0.900	48.638	-0.060	-0.060	0.000	0.000	0.000	0.000
308	B	483	GLU	-1	-0.793	-0.882	51.351	-0.051	-0.051	0.000	0.000	0.000	0.000
309	B	484	ASP	-1	-0.808	-0.897	53.557	-0.045	-0.045	0.000	0.000	0.000	0.000
310	B	485	CYS	0	-0.075	-0.026	49.602	0.001	0.001	0.000	0.000	0.000	0.000
311	B	486	ALA	0	0.024	-0.008	53.032	0.000	0.000	0.000	0.000	0.000	0.000
312	B	487	HIS	0	-0.037	-0.050	47.791	0.000	0.000	0.000	0.000	0.000	0.000
313	B	488	TRP	0	0.034	0.024	45.669	0.000	0.000	0.000	0.000	0.000	0.000
314	B	489	LYS	1	0.898	0.948	50.848	0.035	0.035	0.000	0.000	0.000	0.000
315	B	490	GLU	-1	-0.751	-0.846	51.271	-0.042	-0.042	0.000	0.000	0.000	0.000
316	B	491	ALA	0	0.011	-0.004	47.648	0.001	0.001	0.000	0.000	0.000	0.000
317	B	492	LYS	1	0.783	0.891	49.326	0.034	0.034	0.000	0.000	0.000	0.000
318	B	493	MET	0	-0.045	-0.007	52.004	0.001	0.001	0.000	0.000	0.000	0.000
319	B	494	LEU	0	-0.062	-0.023	47.035	0.002	0.002	0.000	0.000	0.000	0.000
320	B	495	LEU	0	0.010	0.004	45.977	0.001	0.001	0.000	0.000	0.000	0.000
321	B	496	ASP	-1	-0.719	-0.852	49.650	-0.031	-0.031	0.000	0.000	0.000	0.000
322	B	497	ASN	0	-0.104	-0.071	52.007	0.004	0.004	0.000	0.000	0.000	0.000
323	B	498	ILE	0	-0.009	0.000	45.510	0.001	0.001	0.000	0.000	0.000	0.000
324	B	499	ASN	0	-0.024	-0.008	48.491	0.001	0.001	0.000	0.000	0.000	0.000
325	B	500	THR	0	-0.007	0.002	45.216	0.000	0.000	0.000	0.000	0.000	0.000
326	B	501	PRO	0	-0.038	-0.025	43.810	0.001	0.001	0.000	0.000	0.000	0.000
327	B	502	GLU	-1	-0.812	-0.903	45.257	-0.022	-0.022	0.000	0.000	0.000	0.000
328	B	503	GLY	0	-0.025	0.002	49.039	0.001	0.001	0.000	0.000	0.000	0.000
329	B	504	ILE	0	-0.005	-0.005	48.069	0.000	0.000	0.000	0.000	0.000	0.000
330	B	505	ILE	0	0.026	0.013	49.844	0.000	0.000	0.000	0.000	0.000	0.000
331	B	506	PRO	0	-0.038	-0.012	46.045	0.000	0.000	0.000	0.000	0.000	0.000
332	B	507	SER	0	0.057	0.036	47.262	0.000	0.000	0.000	0.000	0.000	0.000
333	B	508	MET	0	0.019	-0.002	46.048	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	509	PHE	0	0.011	0.004	39.044	0.000	0.000	0.000	0.000	0.000	0.000
335	B	510	GLU	-1	-0.893	-0.956	43.187	-0.057	-0.057	0.000	0.000	0.000	0.000
336	B	511	PRO	0	0.045	0.017	41.321	0.002	0.002	0.000	0.000	0.000	0.000
337	B	512	GLU	-1	-0.826	-0.914	43.262	-0.067	-0.067	0.000	0.000	0.000	0.000
338	B	513	ARG	1	0.746	0.857	45.261	0.050	0.050	0.000	0.000	0.000	0.000
339	B	514	GLU	-1	-0.919	-0.957	49.256	-0.049	-0.049	0.000	0.000	0.000	0.000
340	B	515	LYS	1	0.793	0.891	47.840	0.059	0.059	0.000	0.000	0.000	0.000
341	B	516	VAL	0	-0.069	-0.036	51.662	0.001	0.001	0.000	0.000	0.000	0.000
342	B	517	ASP	-1	-0.781	-0.869	54.111	-0.034	-0.034	0.000	0.000	0.000	0.000
343	B	518	ALA	0	0.040	0.003	55.889	0.000	0.000	0.000	0.000	0.000	0.000
344	B	519	ILE	0	-0.047	-0.009	57.216	0.001	0.001	0.000	0.000	0.000	0.000
345	B	520	ASP	-1	-0.909	-0.960	53.259	-0.033	-0.033	0.000	0.000	0.000	0.000
346	B	521	GLY	0	0.016	-0.001	55.624	0.002	0.002	0.000	0.000	0.000	0.000
347	B	522	GLU	-1	-0.828	-0.884	57.147	-0.030	-0.030	0.000	0.000	0.000	0.000
348	B	523	TYR	0	-0.034	-0.046	55.611	0.001	0.001	0.000	0.000	0.000	0.000
349	B	524	ARG	1	0.805	0.902	53.217	0.025	0.025	0.000	0.000	0.000	0.000
350	B	525	LEU	0	0.022	0.030	56.760	0.002	0.002	0.000	0.000	0.000	0.000
351	B	526	ARG	1	0.993	0.974	57.476	0.016	0.016	0.000	0.000	0.000	0.000
352	B	527	GLY	0	0.004	-0.001	56.395	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	528	GLU	-1	-0.799	-0.886	56.761	-0.017	-0.017	0.000	0.000	0.000	0.000
354	B	529	ALA	0	0.071	0.054	58.739	0.000	0.000	0.000	0.000	0.000	0.000
355	B	530	ARG	1	0.860	0.934	52.219	0.024	0.024	0.000	0.000	0.000	0.000
356	B	531	LYS	1	0.810	0.883	53.684	0.015	0.015	0.000	0.000	0.000	0.000
357	B	532	THR	0	-0.028	-0.014	54.213	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	533	PHE	0	0.017	0.009	52.752	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	534	VAL	0	0.019	0.003	49.044	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	535	ASP	-1	-0.838	-0.911	51.087	-0.025	-0.025	0.000	0.000	0.000	0.000
361	B	536	LEU	0	-0.020	-0.019	53.007	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	537	MET	0	-0.024	0.014	48.297	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	538	ARG	1	0.850	0.896	41.531	0.042	0.042	0.000	0.000	0.000	0.000
364	B	539	ARG	1	0.817	0.904	48.756	0.023	0.023	0.000	0.000	0.000	0.000
365	B	540	GLY	0	0.010	0.005	51.570	0.001	0.001	0.000	0.000	0.000	0.000
366	B	541	ASP	-1	-0.855	-0.890	49.555	-0.037	-0.037	0.000	0.000	0.000	0.000
367	B	542	LEU	0	-0.029	-0.006	51.572	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	543	PRO	0	0.007	-0.002	51.926	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	544	VAL	0	0.012	0.003	49.727	0.002	0.002	0.000	0.000	0.000	0.000
370	B	545	TRP	0	0.019	-0.016	52.796	0.002	0.002	0.000	0.000	0.000	0.000
371	B	546	LEU	0	-0.007	0.006	56.164	0.002	0.002	0.000	0.000	0.000	0.000
372	B	547	ALA	0	-0.038	-0.025	54.369	0.002	0.002	0.000	0.000	0.000	0.000
373	B	548	TYR	0	-0.016	-0.025	55.846	0.002	0.002	0.000	0.000	0.000	0.000
374	B	549	ARG	1	0.838	0.889	57.419	0.031	0.031	0.000	0.000	0.000	0.000
375	B	550	VAL	0	-0.006	0.005	59.962	0.001	0.001	0.000	0.000	0.000	0.000
376	B	551	ALA	0	-0.013	-0.010	58.303	0.001	0.001	0.000	0.000	0.000	0.000
377	B	552	ALA	0	-0.029	-0.014	60.342	0.001	0.001	0.000	0.000	0.000	0.000
378	B	553	GLU	-1	-0.872	-0.919	62.159	-0.021	-0.021	0.000	0.000	0.000	0.000
379	B	554	GLY	0	-0.024	-0.014	63.783	0.001	0.001	0.000	0.000	0.000	0.000
380	B	555	ILE	0	-0.078	-0.019	63.702	0.001	0.001	0.000	0.000	0.000	0.000
381	B	556	ASN	0	0.027	0.005	62.023	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	557	TYR	0	0.087	0.020	55.276	0.000	0.000	0.000	0.000	0.000	0.000
383	B	558	ALA	0	-0.021	-0.011	59.788	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	559	ASP	-1	-0.847	-0.891	61.886	-0.018	-0.018	0.000	0.000	0.000	0.000
385	B	560	ARG	1	0.846	0.895	57.956	0.023	0.023	0.000	0.000	0.000	0.000
386	B	561	ARG	1	0.852	0.908	65.008	0.017	0.017	0.000	0.000	0.000	0.000
387	B	562	TRP	0	0.106	0.051	60.105	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	563	CYS	0	-0.064	-0.014	62.920	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	564	PHE	0	-0.016	-0.031	65.601	0.000	0.000	0.000	0.000	0.000	0.000
390	B	565	ASP	-1	-0.813	-0.880	69.271	-0.020	-0.020	0.000	0.000	0.000	0.000
391	B	566	GLY	0	0.078	0.056	69.498	0.000	0.000	0.000	0.000	0.000	0.000
392	B	567	VAL	0	-0.002	0.013	70.433	0.001	0.001	0.000	0.000	0.000	0.000
393	B	568	LYS	1	0.933	0.947	71.822	0.019	0.019	0.000	0.000	0.000	0.000
394	B	569	ASN	0	-0.011	-0.015	70.975	0.000	0.000	0.000	0.000	0.000	0.000
395	B	570	ASN	0	-0.022	-0.009	67.333	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	571	GLN	0	-0.049	-0.031	67.482	0.000	0.000	0.000	0.000	0.000	0.000
397	B	572	ILE	0	0.005	0.013	62.532	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	573	LEU	0	-0.018	-0.013	65.902	0.001	0.001	0.000	0.000	0.000	0.000
399	B	574	GLU	-1	-0.836	-0.909	61.802	-0.031	-0.031	0.000	0.000	0.000	0.000
400	B	575	GLU	-1	-0.938	-0.979	63.150	-0.032	-0.032	0.000	0.000	0.000	0.000
401	B	576	ASN	0	-0.064	-0.034	66.167	0.000	0.000	0.000	0.000	0.000	0.000
402	B	577	VAL	0	0.030	0.031	68.608	0.001	0.001	0.000	0.000	0.000	0.000
403	B	578	GLU	-1	-0.854	-0.931	68.578	-0.023	-0.023	0.000	0.000	0.000	0.000
404	B	579	VAL	0	-0.006	0.012	64.206	0.001	0.001	0.000	0.000	0.000	0.000
405	B	580	GLU	-1	-0.826	-0.908	67.560	-0.020	-0.020	0.000	0.000	0.000	0.000
406	B	581	ILE	0	-0.048	-0.031	63.568	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	582	TRP	0	0.039	0.024	66.885	0.001	0.001	0.000	0.000	0.000	0.000
408	B	583	THR	0	-0.003	-0.016	65.893	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	584	LYS	1	0.801	0.905	61.893	0.019	0.019	0.000	0.000	0.000	0.000
410	B	585	GLU	-1	-0.871	-0.949	65.904	-0.017	-0.017	0.000	0.000	0.000	0.000
411	B	586	GLY	0	-0.005	0.009	69.101	0.001	0.001	0.000	0.000	0.000	0.000
412	B	587	GLU	-1	-0.794	-0.877	70.389	-0.017	-0.017	0.000	0.000	0.000	0.000
413	B	588	ARG	1	0.854	0.930	70.320	0.019	0.019	0.000	0.000	0.000	0.000
414	B	589	LYS	1	0.790	0.890	69.497	0.019	0.019	0.000	0.000	0.000	0.000
415	B	590	LYS	1	0.830	0.908	69.521	0.020	0.020	0.000	0.000	0.000	0.000
416	B	591	LEU	0	-0.038	-0.010	62.544	0.000	0.000	0.000	0.000	0.000	0.000
417	B	592	LYS	1	0.874	0.938	67.174	0.021	0.021	0.000	0.000	0.000	0.000
418	B	593	PRO	0	-0.006	0.011	63.414	0.001	0.001	0.000	0.000	0.000	0.000
419	B	594	ARG	1	0.771	0.834	66.126	0.021	0.021	0.000	0.000	0.000	0.000
420	B	595	TRP	0	0.029	0.024	62.954	0.000	0.000	0.000	0.000	0.000	0.000
421	B	596	LEU	0	0.008	0.007	62.884	0.000	0.000	0.000	0.000	0.000	0.000
422	B	597	ASP	-1	-0.717	-0.854	56.498	-0.040	-0.040	0.000	0.000	0.000	0.000
423	B	598	ALA	0	0.027	0.014	58.080	0.000	0.000	0.000	0.000	0.000	0.000
424	B	599	ARG	1	0.711	0.808	51.978	0.042	0.042	0.000	0.000	0.000	0.000
425	B	600	ILE	0	-0.037	-0.015	54.298	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	601	TYR	0	-0.010	-0.007	56.719	0.001	0.001	0.000	0.000	0.000	0.000
427	B	602	SER	0	-0.033	-0.026	55.965	0.000	0.000	0.000	0.000	0.000	0.000
428	B	603	ASP	-1	-0.844	-0.931	52.204	-0.047	-0.047	0.000	0.000	0.000	0.000
429	B	604	PRO	0	0.026	0.008	54.824	0.001	0.001	0.000	0.000	0.000	0.000
430	B	605	LEU	0	-0.021	0.004	49.083	0.002	0.002	0.000	0.000	0.000	0.000
431	B	606	ALA	0	0.020	0.005	52.839	0.001	0.001	0.000	0.000	0.000	0.000
432	B	607	LEU	0	0.029	0.025	54.043	0.002	0.002	0.000	0.000	0.000	0.000
433	B	608	LYS	1	0.875	0.939	54.604	0.033	0.033	0.000	0.000	0.000	0.000
434	B	609	GLU	-1	-0.786	-0.881	50.506	-0.040	-0.040	0.000	0.000	0.000	0.000
435	B	610	PHE	0	0.031	0.012	55.236	0.002	0.002	0.000	0.000	0.000	0.000
436	B	611	LYS	1	0.834	0.899	58.115	0.031	0.031	0.000	0.000	0.000	0.000
437	B	612	GLU	-1	-0.876	-0.943	56.025	-0.026	-0.026	0.000	0.000	0.000	0.000
438	B	613	PHE	0	-0.025	-0.008	56.457	0.001	0.001	0.000	0.000	0.000	0.000
439	B	614	ALA	0	0.053	0.023	58.860	0.001	0.001	0.000	0.000	0.000	0.000
440	B	615	ALA	0	-0.045	-0.016	61.744	0.001	0.001	0.000	0.000	0.000	0.000
441	B	616	GLY	0	0.021	0.011	61.609	0.001	0.001	0.000	0.000	0.000	0.000
442	B	617	ARG	1	0.846	0.924	58.866	0.022	0.022	0.000	0.000	0.000	0.000
443	B	618	LYS	1	0.797	0.909	52.978	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:168:ALA)