FMO DATABASE

FMODB ID: MNQ1Z

Calculation Name: 1JVA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JVA

Chain ID: B

ChEMBL ID:

UniProt ID: P17255

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	430
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7376351.817502
FMO2-HF: Nuclear repulsion	7207692.151451
FMO2-HF: Total energy	-168659.66605
FMO2-MP2: Total energy	-169154.385297

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:279:ILE)

Summations of interaction energy for fragment #1(B:279:ILE)

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.
-4.566	-2.103	0.089	-0.984	-1.568	0.002

Interaction energy analysis for fragmet #1(B:279:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.022

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	281	TYR	0	-0.013	0.007	3.483	-2.966	-0.503	0.089	-0.984	-1.568	0.002
4	B	282	VAL	0	0.061	0.029	6.018	0.104	0.104	0.000	0.000	0.000	0.000
5	B	283	GLY	0	0.024	0.026	9.371	0.000	0.000	0.000	0.000	0.000	0.000
6	B	284	SER	0	-0.051	-0.060	12.259	-0.062	-0.062	0.000	0.000	0.000	0.000
7	B	285	PHE	0	-0.008	-0.018	14.273	0.037	0.037	0.000	0.000	0.000	0.000
8	B	286	ALA	0	0.077	0.035	16.785	-0.030	-0.030	0.000	0.000	0.000	0.000
9	B	287	LYS	1	1.003	1.004	18.382	0.160	0.160	0.000	0.000	0.000	0.000
10	B	288	GLY	0	-0.005	0.010	20.577	0.013	0.013	0.000	0.000	0.000	0.000
11	B	289	THR	0	-0.055	-0.031	20.972	0.017	0.017	0.000	0.000	0.000	0.000
12	B	290	ASN	0	-0.017	0.000	23.601	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	291	VAL	0	-0.003	-0.010	23.359	0.005	0.005	0.000	0.000	0.000	0.000
14	B	292	LEU	0	-0.007	0.004	26.606	0.003	0.003	0.000	0.000	0.000	0.000
15	B	293	MET	0	0.039	0.017	26.322	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	294	ALA	0	-0.039	-0.038	29.894	0.007	0.007	0.000	0.000	0.000	0.000
17	B	295	ASP	-1	-0.807	-0.838	31.540	-0.060	-0.060	0.000	0.000	0.000	0.000
18	B	296	GLY	0	-0.037	-0.023	33.653	0.004	0.004	0.000	0.000	0.000	0.000
19	B	297	SER	0	-0.097	-0.090	33.036	0.001	0.001	0.000	0.000	0.000	0.000
20	B	298	ILE	0	-0.035	-0.030	30.017	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	299	GLU	-1	-0.865	-0.947	27.070	-0.106	-0.106	0.000	0.000	0.000	0.000
22	B	300	CYS	0	-0.068	-0.017	25.123	0.001	0.001	0.000	0.000	0.000	0.000
23	B	301	ILE	0	0.032	0.003	18.803	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	302	GLU	-1	-0.926	-0.980	20.423	-0.152	-0.152	0.000	0.000	0.000	0.000
25	B	303	ASN	0	-0.048	-0.032	21.454	-0.018	-0.018	0.000	0.000	0.000	0.000
26	B	304	ILE	0	0.023	0.046	22.312	0.004	0.004	0.000	0.000	0.000	0.000
27	B	305	GLU	-1	-0.963	-0.982	21.906	-0.150	-0.150	0.000	0.000	0.000	0.000
28	B	306	VAL	0	-0.013	-0.023	19.329	0.006	0.006	0.000	0.000	0.000	0.000
29	B	307	GLY	0	-0.011	0.010	22.147	0.009	0.009	0.000	0.000	0.000	0.000
30	B	308	ASN	0	-0.030	-0.006	24.834	0.012	0.012	0.000	0.000	0.000	0.000
31	B	309	LYS	1	0.977	0.976	25.432	0.078	0.078	0.000	0.000	0.000	0.000
32	B	310	VAL	0	0.024	0.029	24.342	0.005	0.005	0.000	0.000	0.000	0.000
33	B	311	MET	0	-0.002	0.001	27.260	0.006	0.006	0.000	0.000	0.000	0.000
34	B	312	GLY	0	0.071	0.032	28.155	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	313	LYS	1	0.881	0.939	27.591	0.022	0.022	0.000	0.000	0.000	0.000
36	B	314	ASP	-1	-0.820	-0.921	30.720	-0.036	-0.036	0.000	0.000	0.000	0.000
37	B	315	GLY	0	-0.040	-0.019	32.847	0.002	0.002	0.000	0.000	0.000	0.000
38	B	316	ARG	1	0.909	0.962	31.901	0.034	0.034	0.000	0.000	0.000	0.000
39	B	317	PRO	0	0.013	-0.010	29.899	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	318	ARG	1	0.750	0.883	24.844	0.056	0.056	0.000	0.000	0.000	0.000
41	B	319	GLU	-1	-0.941	-0.966	23.636	-0.111	-0.111	0.000	0.000	0.000	0.000
42	B	320	VAL	0	0.001	0.004	19.743	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	321	ILE	0	0.023	0.004	17.165	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	322	LYS	1	0.947	0.974	10.582	0.433	0.433	0.000	0.000	0.000	0.000
45	B	323	LEU	0	0.030	0.000	15.277	0.018	0.018	0.000	0.000	0.000	0.000
46	B	324	PRO	0	-0.066	-0.015	11.271	-0.036	-0.036	0.000	0.000	0.000	0.000
47	B	325	ARG	1	0.963	0.974	10.929	0.377	0.377	0.000	0.000	0.000	0.000
48	B	326	GLY	0	0.023	0.011	8.741	-0.138	-0.138	0.000	0.000	0.000	0.000
49	B	327	ARG	1	0.880	0.960	8.504	0.454	0.454	0.000	0.000	0.000	0.000
50	B	328	GLU	-1	-0.801	-0.920	7.223	-0.334	-0.334	0.000	0.000	0.000	0.000
51	B	329	THR	0	0.010	0.011	9.623	0.030	0.030	0.000	0.000	0.000	0.000
52	B	330	MET	0	-0.020	0.018	12.342	-0.020	-0.020	0.000	0.000	0.000	0.000
53	B	331	TYR	0	0.050	0.007	14.083	0.041	0.041	0.000	0.000	0.000	0.000
54	B	332	SER	0	-0.017	0.001	17.902	-0.015	-0.015	0.000	0.000	0.000	0.000
55	B	333	VAL	0	-0.050	-0.024	20.890	0.017	0.017	0.000	0.000	0.000	0.000
56	B	334	VAL	0	0.023	0.001	23.394	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	335	GLN	0	0.056	0.032	27.127	0.005	0.005	0.000	0.000	0.000	0.000
58	B	336	LYS	1	0.883	0.960	29.914	-0.030	-0.030	0.000	0.000	0.000	0.000
59	B	337	SER	0	0.014	0.022	31.930	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	351	PRO	0	-0.027	-0.031	36.165	0.000	0.000	0.000	0.000	0.000	0.000
61	B	352	GLU	-1	-0.809	-0.902	36.090	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	353	LEU	0	-0.077	-0.039	31.816	0.000	0.000	0.000	0.000	0.000	0.000
63	B	354	LEU	0	0.014	0.019	29.641	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	355	LYS	1	0.912	0.940	26.521	0.031	0.031	0.000	0.000	0.000	0.000
65	B	356	PHE	0	0.026	0.011	19.875	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	357	THR	0	0.051	0.029	18.452	0.017	0.017	0.000	0.000	0.000	0.000
67	B	358	CYS	0	-0.067	0.000	16.351	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	359	ASN	0	0.144	0.061	10.637	0.097	0.097	0.000	0.000	0.000	0.000
69	B	360	ALA	0	-0.017	-0.022	10.434	0.035	0.035	0.000	0.000	0.000	0.000
70	B	361	THR	0	-0.011	-0.007	8.773	0.079	0.079	0.000	0.000	0.000	0.000
71	B	362	ASN	0	-0.022	0.011	10.949	-0.018	-0.018	0.000	0.000	0.000	0.000
72	B	363	GLU	-1	-0.948	-0.964	14.225	0.071	0.071	0.000	0.000	0.000	0.000
73	B	364	LEU	0	-0.059	-0.042	16.603	-0.021	-0.021	0.000	0.000	0.000	0.000
74	B	365	VAL	0	0.049	0.031	19.976	0.014	0.014	0.000	0.000	0.000	0.000
75	B	366	VAL	0	-0.063	-0.034	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	367	ARG	1	0.962	0.985	25.155	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	368	THR	0	-0.015	-0.006	27.885	0.002	0.002	0.000	0.000	0.000	0.000
78	B	369	PRO	0	-0.019	0.003	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	370	ARG	1	0.882	0.965	33.266	-0.036	-0.036	0.000	0.000	0.000	0.000
80	B	371	SER	0	-0.040	-0.031	35.037	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	372	VAL	0	0.061	0.028	37.187	0.003	0.003	0.000	0.000	0.000	0.000
82	B	373	ARG	1	0.925	0.973	39.875	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	374	ARG	1	0.971	0.996	42.484	-0.032	-0.032	0.000	0.000	0.000	0.000
84	B	375	LEU	0	-0.052	-0.021	42.637	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	376	SER	0	0.023	0.024	46.439	0.001	0.001	0.000	0.000	0.000	0.000
86	B	377	ARG	1	0.916	0.955	39.804	-0.059	-0.059	0.000	0.000	0.000	0.000
87	B	378	THR	0	0.065	0.042	47.134	0.000	0.000	0.000	0.000	0.000	0.000
88	B	379	ILE	0	-0.068	-0.029	42.504	0.002	0.002	0.000	0.000	0.000	0.000
89	B	380	LYS	1	0.931	0.946	44.501	-0.055	-0.055	0.000	0.000	0.000	0.000
90	B	381	GLY	0	0.038	0.016	47.920	0.000	0.000	0.000	0.000	0.000	0.000
91	B	382	VAL	0	0.009	0.032	48.979	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	383	GLU	-1	-0.881	-0.941	49.224	0.036	0.036	0.000	0.000	0.000	0.000
93	B	384	TYR	0	-0.049	-0.032	46.099	0.001	0.001	0.000	0.000	0.000	0.000
94	B	385	PHE	0	0.023	0.014	47.258	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	386	GLU	-1	-0.838	-0.900	40.044	0.060	0.060	0.000	0.000	0.000	0.000
96	B	387	VAL	0	-0.030	-0.024	40.253	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	388	ILE	0	-0.015	-0.004	36.777	0.004	0.004	0.000	0.000	0.000	0.000
98	B	389	THR	0	0.003	-0.023	35.499	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	390	PHE	0	-0.055	0.008	32.018	0.006	0.006	0.000	0.000	0.000	0.000
100	B	391	GLU	-1	-0.875	-0.944	30.930	0.068	0.068	0.000	0.000	0.000	0.000
101	B	392	MET	0	0.012	0.021	23.585	0.005	0.005	0.000	0.000	0.000	0.000
102	B	393	GLY	0	0.008	0.008	26.074	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	394	GLN	0	0.015	-0.003	21.836	0.010	0.010	0.000	0.000	0.000	0.000
104	B	395	LYS	1	0.925	0.967	20.975	-0.202	-0.202	0.000	0.000	0.000	0.000
105	B	396	LYS	1	0.919	0.981	16.781	-0.391	-0.391	0.000	0.000	0.000	0.000
106	B	397	ALA	0	0.041	0.022	14.445	-0.034	-0.034	0.000	0.000	0.000	0.000
107	B	398	PRO	0	-0.003	-0.012	14.250	0.044	0.044	0.000	0.000	0.000	0.000
108	B	399	ASP	-1	-0.753	-0.844	9.827	0.928	0.928	0.000	0.000	0.000	0.000
109	B	400	GLY	0	-0.058	-0.035	11.433	0.120	0.120	0.000	0.000	0.000	0.000
110	B	401	ARG	1	0.812	0.861	10.451	-0.662	-0.662	0.000	0.000	0.000	0.000
111	B	402	ILE	0	-0.055	-0.024	14.063	-0.055	-0.055	0.000	0.000	0.000	0.000
112	B	403	VAL	0	0.055	0.032	15.515	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	404	GLU	-1	-0.902	-0.950	18.005	0.099	0.099	0.000	0.000	0.000	0.000
114	B	405	LEU	0	-0.005	-0.008	20.302	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	406	VAL	0	0.030	0.014	23.111	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	407	LYS	1	0.810	0.901	25.296	-0.137	-0.137	0.000	0.000	0.000	0.000
117	B	408	GLU	-1	-0.828	-0.888	28.392	0.059	0.059	0.000	0.000	0.000	0.000
118	B	409	VAL	0	-0.044	-0.017	31.633	0.006	0.006	0.000	0.000	0.000	0.000
119	B	410	SER	0	-0.061	-0.069	33.712	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	411	LYS	1	0.928	0.968	35.765	-0.070	-0.070	0.000	0.000	0.000	0.000
121	B	412	SER	0	0.014	-0.003	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	413	TYR	0	-0.040	-0.011	42.811	0.002	0.002	0.000	0.000	0.000	0.000
123	B	414	PRO	0	0.023	0.020	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	415	ILE	0	0.015	-0.001	49.554	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	416	SER	0	-0.017	-0.016	52.101	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	417	GLU	-1	-0.901	-0.947	48.627	0.042	0.042	0.000	0.000	0.000	0.000
127	B	418	GLY	0	0.048	0.034	53.092	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	419	PRO	0	-0.090	-0.070	50.625	0.002	0.002	0.000	0.000	0.000	0.000
129	B	420	GLU	-1	-0.847	-0.913	49.822	0.032	0.032	0.000	0.000	0.000	0.000
130	B	421	ARG	1	1.050	1.036	41.173	-0.051	-0.051	0.000	0.000	0.000	0.000
131	B	422	ALA	0	-0.063	-0.028	45.419	0.002	0.002	0.000	0.000	0.000	0.000
132	B	423	ASN	0	0.002	-0.047	45.448	0.002	0.002	0.000	0.000	0.000	0.000
133	B	424	GLU	-1	-0.844	-0.901	45.172	0.039	0.039	0.000	0.000	0.000	0.000
134	B	425	LEU	0	-0.008	-0.005	38.977	0.001	0.001	0.000	0.000	0.000	0.000
135	B	426	VAL	0	-0.040	-0.036	41.858	0.000	0.000	0.000	0.000	0.000	0.000
136	B	427	GLU	-1	-0.899	-0.955	42.886	0.031	0.031	0.000	0.000	0.000	0.000
137	B	428	SER	0	0.078	0.027	40.243	0.000	0.000	0.000	0.000	0.000	0.000
138	B	429	TYR	0	-0.069	-0.061	34.679	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	430	ARG	1	0.862	0.927	39.248	-0.032	-0.032	0.000	0.000	0.000	0.000
140	B	431	LYS	1	0.945	0.996	41.496	-0.031	-0.031	0.000	0.000	0.000	0.000
141	B	432	ALA	0	-0.019	0.001	36.399	0.000	0.000	0.000	0.000	0.000	0.000
142	B	433	SER	0	-0.057	-0.035	35.102	0.001	0.001	0.000	0.000	0.000	0.000
143	B	434	ASN	0	0.058	0.039	36.368	0.001	0.001	0.000	0.000	0.000	0.000
144	B	435	LYS	1	0.870	0.959	31.818	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	436	ALA	0	0.041	0.009	36.816	0.003	0.003	0.000	0.000	0.000	0.000
146	B	437	TYR	0	-0.005	-0.031	31.481	0.001	0.001	0.000	0.000	0.000	0.000
147	B	438	PHE	0	-0.010	-0.005	28.474	0.000	0.000	0.000	0.000	0.000	0.000
148	B	439	GLU	-1	-0.909	-0.973	27.848	0.010	0.010	0.000	0.000	0.000	0.000
149	B	440	TRP	0	0.015	-0.005	21.734	0.006	0.006	0.000	0.000	0.000	0.000
150	B	441	THR	0	0.022	0.004	18.617	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	442	ILE	0	-0.020	-0.001	18.147	0.018	0.018	0.000	0.000	0.000	0.000
152	B	443	GLU	-1	-0.721	-0.834	11.341	0.312	0.312	0.000	0.000	0.000	0.000
153	B	444	ALA	0	0.003	0.002	14.909	0.015	0.015	0.000	0.000	0.000	0.000
154	B	445	ARG	1	0.825	0.911	8.135	-0.290	-0.290	0.000	0.000	0.000	0.000
155	B	446	ASP	-1	-0.811	-0.899	14.624	0.359	0.359	0.000	0.000	0.000	0.000
156	B	447	LEU	0	-0.011	-0.008	16.673	-0.011	-0.011	0.000	0.000	0.000	0.000
157	B	448	SER	0	-0.045	-0.023	18.538	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	449	LEU	0	-0.007	-0.002	16.858	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	450	LEU	0	-0.052	-0.011	20.990	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	451	GLY	0	0.029	0.024	24.165	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	452	SER	0	0.015	-0.005	27.660	-0.008	-0.008	0.000	0.000	0.000	0.000
162	B	453	HIS	1	0.826	0.865	29.920	-0.065	-0.065	0.000	0.000	0.000	0.000
163	B	454	VAL	0	0.074	0.044	26.920	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	455	ARG	1	0.905	0.976	24.163	-0.065	-0.065	0.000	0.000	0.000	0.000
165	B	456	LYS	1	0.932	0.950	27.360	-0.045	-0.045	0.000	0.000	0.000	0.000
166	B	457	ALA	0	-0.034	-0.002	30.581	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	458	THR	0	0.026	0.010	25.228	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	459	TYR	0	-0.097	-0.034	28.375	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	460	GLN	0	0.073	0.039	22.929	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	461	THR	0	-0.001	-0.017	27.081	0.001	0.001	0.000	0.000	0.000	0.000
171	B	462	TYR	0	-0.009	-0.016	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	463	ALA	0	0.027	0.002	30.774	0.005	0.005	0.000	0.000	0.000	0.000
173	B	464	PRO	0	-0.029	-0.008	32.638	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	465	ILE	0	0.010	0.000	34.378	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	466	LEU	0	-0.028	-0.021	35.778	0.002	0.002	0.000	0.000	0.000	0.000
176	B	467	TYR	0	0.011	0.010	35.749	0.001	0.001	0.000	0.000	0.000	0.000
177	B	468	GLU	-1	-0.904	-0.931	37.770	-0.023	-0.023	0.000	0.000	0.000	0.000
178	B	469	ASN	0	-0.035	0.017	40.552	0.001	0.001	0.000	0.000	0.000	0.000
179	B	470	ASP	-1	-0.803	-0.941	42.013	-0.026	-0.026	0.000	0.000	0.000	0.000
180	B	471	HIS	0	-0.010	0.012	44.578	0.001	0.001	0.000	0.000	0.000	0.000
181	B	472	PHE	0	-0.021	-0.013	46.475	0.001	0.001	0.000	0.000	0.000	0.000
182	B	473	PHE	0	-0.013	-0.009	49.199	0.001	0.001	0.000	0.000	0.000	0.000
183	B	474	ASP	-1	-0.887	-0.951	46.758	-0.032	-0.032	0.000	0.000	0.000	0.000
184	B	475	TYR	0	-0.112	-0.056	50.212	0.001	0.001	0.000	0.000	0.000	0.000
185	B	476	MET	0	0.018	0.009	51.930	0.001	0.001	0.000	0.000	0.000	0.000
186	B	477	GLN	0	-0.004	0.039	53.804	0.001	0.001	0.000	0.000	0.000	0.000
187	B	478	LYS	1	0.895	0.968	50.821	0.030	0.030	0.000	0.000	0.000	0.000
188	B	479	SER	0	-0.056	-0.046	55.579	0.000	0.000	0.000	0.000	0.000	0.000
189	B	480	LYS	1	0.916	0.946	58.149	0.019	0.019	0.000	0.000	0.000	0.000
190	B	481	PHE	0	0.058	0.001	57.132	0.000	0.000	0.000	0.000	0.000	0.000
191	B	482	HIS	0	-0.022	0.008	61.347	0.000	0.000	0.000	0.000	0.000	0.000
192	B	483	LEU	0	0.030	0.030	58.684	0.000	0.000	0.000	0.000	0.000	0.000
193	B	484	THR	0	-0.003	-0.017	58.429	0.001	0.001	0.000	0.000	0.000	0.000
194	B	485	ILE	0	-0.014	0.009	55.251	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	486	GLU	-1	-0.862	-0.953	55.810	-0.014	-0.014	0.000	0.000	0.000	0.000
196	B	487	GLY	0	0.013	0.010	56.737	0.000	0.000	0.000	0.000	0.000	0.000
197	B	488	PRO	0	0.051	-0.007	51.779	0.000	0.000	0.000	0.000	0.000	0.000
198	B	489	LYS	1	0.905	0.959	49.991	0.019	0.019	0.000	0.000	0.000	0.000
199	B	490	VAL	0	0.043	0.032	53.956	0.000	0.000	0.000	0.000	0.000	0.000
200	B	491	LEU	0	0.037	0.027	54.238	0.000	0.000	0.000	0.000	0.000	0.000
201	B	492	ALA	0	0.008	-0.006	51.137	0.000	0.000	0.000	0.000	0.000	0.000
202	B	493	TYR	0	-0.068	-0.048	52.949	0.000	0.000	0.000	0.000	0.000	0.000
203	B	494	LEU	0	0.001	-0.011	55.095	0.000	0.000	0.000	0.000	0.000	0.000
204	B	495	LEU	0	0.001	0.007	52.219	0.000	0.000	0.000	0.000	0.000	0.000
205	B	496	GLY	0	0.015	0.003	52.331	0.000	0.000	0.000	0.000	0.000	0.000
206	B	497	LEU	0	-0.021	-0.022	53.294	0.000	0.000	0.000	0.000	0.000	0.000
207	B	498	TRP	0	-0.005	0.007	52.875	0.000	0.000	0.000	0.000	0.000	0.000
208	B	499	ILE	0	-0.030	-0.035	50.018	0.000	0.000	0.000	0.000	0.000	0.000
209	B	500	GLY	0	-0.041	-0.035	53.356	0.000	0.000	0.000	0.000	0.000	0.000
210	B	501	ASP	-1	-0.793	-0.862	54.730	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	502	GLY	0	0.013	0.010	57.914	0.000	0.000	0.000	0.000	0.000	0.000
212	B	503	LEU	0	-0.052	-0.010	58.072	0.000	0.000	0.000	0.000	0.000	0.000
213	B	504	SER	0	0.005	-0.030	55.310	0.000	0.000	0.000	0.000	0.000	0.000
214	B	505	ASP	-1	-0.826	-0.865	57.204	-0.016	-0.016	0.000	0.000	0.000	0.000
215	B	506	ARG	1	0.852	0.881	59.912	0.014	0.014	0.000	0.000	0.000	0.000
216	B	507	ALA	0	-0.008	0.031	60.308	0.000	0.000	0.000	0.000	0.000	0.000
217	B	508	THR	0	-0.064	-0.046	61.357	0.000	0.000	0.000	0.000	0.000	0.000
218	B	509	PHE	0	0.042	0.012	59.968	0.000	0.000	0.000	0.000	0.000	0.000
219	B	510	SER	0	-0.073	-0.028	61.673	0.001	0.001	0.000	0.000	0.000	0.000
220	B	511	VAL	0	0.060	0.025	62.248	0.000	0.000	0.000	0.000	0.000	0.000
221	B	512	ASP	-1	-0.810	-0.898	63.900	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	513	SER	0	-0.029	-0.017	65.678	0.000	0.000	0.000	0.000	0.000	0.000
223	B	514	ARG	1	0.827	0.907	65.975	0.005	0.005	0.000	0.000	0.000	0.000
224	B	515	ASP	-1	-0.845	-0.912	63.678	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	516	THR	0	0.062	0.014	66.866	0.000	0.000	0.000	0.000	0.000	0.000
226	B	517	SER	0	-0.012	0.013	64.938	0.000	0.000	0.000	0.000	0.000	0.000
227	B	518	LEU	0	0.003	0.009	60.983	0.000	0.000	0.000	0.000	0.000	0.000
228	B	519	MET	0	0.016	-0.014	64.127	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	520	GLU	-1	-0.931	-0.957	66.760	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	521	ARG	1	0.895	0.960	58.007	0.009	0.009	0.000	0.000	0.000	0.000
231	B	522	VAL	0	-0.026	-0.017	62.234	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	523	THR	0	-0.002	0.001	63.934	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	524	GLU	-1	-0.943	-0.960	64.143	-0.010	-0.010	0.000	0.000	0.000	0.000
234	B	525	TYR	0	-0.012	-0.039	57.592	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	526	ALA	0	-0.014	-0.005	62.805	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	527	GLU	-1	-0.877	-0.939	64.430	-0.011	-0.011	0.000	0.000	0.000	0.000
237	B	528	LYS	1	0.829	0.922	61.956	0.011	0.011	0.000	0.000	0.000	0.000
238	B	529	LEU	0	-0.063	-0.009	58.882	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	530	ASN	0	-0.052	-0.030	63.076	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	531	LEU	0	-0.030	-0.037	63.228	0.000	0.000	0.000	0.000	0.000	0.000
241	B	532	CYS	0	-0.002	0.000	66.632	0.001	0.001	0.000	0.000	0.000	0.000
242	B	533	ALA	0	0.013	0.000	66.452	0.000	0.000	0.000	0.000	0.000	0.000
243	B	534	GLU	-1	-0.925	-0.967	68.526	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	535	TYR	0	-0.031	-0.013	70.210	0.000	0.000	0.000	0.000	0.000	0.000
245	B	536	LYS	1	1.000	0.993	70.230	0.010	0.010	0.000	0.000	0.000	0.000
246	B	537	ASP	-1	-0.897	-0.955	72.443	-0.007	-0.007	0.000	0.000	0.000	0.000
247	B	538	ARG	1	0.939	0.974	74.306	0.008	0.008	0.000	0.000	0.000	0.000
248	B	539	LYS	1	0.912	0.951	75.325	0.006	0.006	0.000	0.000	0.000	0.000
249	B	540	GLU	-1	-0.925	-0.947	70.342	-0.008	-0.008	0.000	0.000	0.000	0.000
250	B	541	PRO	0	-0.022	-0.030	73.059	0.000	0.000	0.000	0.000	0.000	0.000
251	B	542	GLN	0	0.009	0.023	66.878	0.000	0.000	0.000	0.000	0.000	0.000
252	B	543	VAL	0	-0.010	0.002	67.392	0.000	0.000	0.000	0.000	0.000	0.000
253	B	544	ALA	0	0.018	0.010	64.349	0.000	0.000	0.000	0.000	0.000	0.000
254	B	545	LYS	1	0.856	0.919	66.245	0.007	0.007	0.000	0.000	0.000	0.000
255	B	546	THR	0	0.041	0.028	66.348	0.000	0.000	0.000	0.000	0.000	0.000
256	B	547	VAL	0	-0.024	-0.022	65.103	0.000	0.000	0.000	0.000	0.000	0.000
257	B	548	ASN	0	-0.008	0.004	65.473	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	549	LEU	0	0.043	0.019	62.207	0.000	0.000	0.000	0.000	0.000	0.000
259	B	550	TYR	0	-0.016	-0.016	66.095	0.000	0.000	0.000	0.000	0.000	0.000
260	B	551	SER	0	0.060	0.056	65.984	0.000	0.000	0.000	0.000	0.000	0.000
261	B	563	LEU	0	-0.039	-0.027	65.280	0.000	0.000	0.000	0.000	0.000	0.000
262	B	564	ASN	0	0.008	-0.008	62.755	0.000	0.000	0.000	0.000	0.000	0.000
263	B	565	THR	0	0.087	0.025	60.929	0.000	0.000	0.000	0.000	0.000	0.000
264	B	566	GLU	-1	-0.960	-0.957	61.954	-0.018	-0.018	0.000	0.000	0.000	0.000
265	B	567	ASN	0	-0.067	-0.013	62.655	0.000	0.000	0.000	0.000	0.000	0.000
266	B	568	PRO	0	0.069	0.036	60.777	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	569	LEU	0	0.017	0.000	57.748	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	570	TRP	0	-0.002	-0.011	57.746	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	571	ASP	-1	-0.811	-0.915	57.200	-0.022	-0.022	0.000	0.000	0.000	0.000
270	B	572	ALA	0	0.011	0.008	54.519	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	573	ILE	0	-0.044	-0.006	53.039	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	574	VAL	0	-0.030	-0.016	52.330	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	575	GLY	0	-0.047	-0.022	51.555	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	576	LEU	0	-0.062	-0.044	48.652	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	577	GLY	0	0.027	0.016	47.593	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	578	PHE	0	-0.053	-0.031	48.017	0.000	0.000	0.000	0.000	0.000	0.000
277	B	579	LEU	0	-0.007	-0.003	50.022	0.001	0.001	0.000	0.000	0.000	0.000
278	B	580	LYS	1	0.936	0.965	42.704	0.034	0.034	0.000	0.000	0.000	0.000
279	B	581	ASP	-1	-0.883	-0.945	46.709	-0.031	-0.031	0.000	0.000	0.000	0.000
280	B	582	GLY	0	-0.021	-0.003	50.142	0.001	0.001	0.000	0.000	0.000	0.000
281	B	583	VAL	0	-0.045	-0.019	48.582	0.002	0.002	0.000	0.000	0.000	0.000
282	B	584	LYS	1	0.820	0.915	50.429	0.015	0.015	0.000	0.000	0.000	0.000
283	B	585	ASN	0	-0.012	-0.016	44.109	0.000	0.000	0.000	0.000	0.000	0.000
284	B	586	ILE	0	0.005	0.024	44.209	0.001	0.001	0.000	0.000	0.000	0.000
285	B	587	PRO	0	-0.029	0.011	43.548	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	588	SER	0	0.018	-0.003	38.642	0.001	0.001	0.000	0.000	0.000	0.000
287	B	589	PHE	0	0.004	0.001	40.076	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	590	LEU	0	0.045	0.026	41.664	0.000	0.000	0.000	0.000	0.000	0.000
289	B	591	SER	0	-0.021	-0.026	38.267	0.002	0.002	0.000	0.000	0.000	0.000
290	B	592	THR	0	-0.012	-0.001	36.537	0.001	0.001	0.000	0.000	0.000	0.000
291	B	593	ASP	-1	-0.722	-0.837	39.576	-0.030	-0.030	0.000	0.000	0.000	0.000
292	B	594	ASN	0	0.040	0.005	43.050	0.003	0.003	0.000	0.000	0.000	0.000
293	B	595	ILE	0	0.024	-0.027	41.060	0.001	0.001	0.000	0.000	0.000	0.000
294	B	596	GLY	0	-0.019	-0.006	44.928	0.001	0.001	0.000	0.000	0.000	0.000
295	B	597	THR	0	0.000	-0.018	47.619	0.002	0.002	0.000	0.000	0.000	0.000
296	B	598	ARG	1	0.816	0.908	39.534	0.028	0.028	0.000	0.000	0.000	0.000
297	B	599	GLU	-1	-0.805	-0.883	46.452	-0.012	-0.012	0.000	0.000	0.000	0.000
298	B	600	THR	0	0.013	0.004	48.418	0.001	0.001	0.000	0.000	0.000	0.000
299	B	601	PHE	0	0.012	0.028	47.672	0.001	0.001	0.000	0.000	0.000	0.000
300	B	602	LEU	0	-0.011	-0.017	44.935	0.001	0.001	0.000	0.000	0.000	0.000
301	B	603	ALA	0	0.006	-0.009	49.501	0.001	0.001	0.000	0.000	0.000	0.000
302	B	604	GLY	0	0.049	0.029	52.749	0.001	0.001	0.000	0.000	0.000	0.000
303	B	605	LEU	0	0.011	0.007	49.061	0.001	0.001	0.000	0.000	0.000	0.000
304	B	606	ILE	0	-0.061	-0.032	49.766	0.001	0.001	0.000	0.000	0.000	0.000
305	B	607	ASP	-1	-0.731	-0.868	53.587	-0.007	-0.007	0.000	0.000	0.000	0.000
306	B	608	SER	0	-0.112	-0.050	55.870	0.000	0.000	0.000	0.000	0.000	0.000
307	B	609	ASP	-1	-0.916	-0.942	54.595	-0.009	-0.009	0.000	0.000	0.000	0.000
308	B	610	GLY	0	0.019	-0.003	53.462	0.000	0.000	0.000	0.000	0.000	0.000
309	B	611	TYR	0	-0.066	-0.042	52.549	0.000	0.000	0.000	0.000	0.000	0.000
310	B	612	VAL	0	0.001	0.001	53.080	0.000	0.000	0.000	0.000	0.000	0.000
311	B	613	THR	0	-0.049	-0.015	52.008	0.000	0.000	0.000	0.000	0.000	0.000
312	B	614	ASP	-1	-0.878	-0.974	52.771	0.001	0.001	0.000	0.000	0.000	0.000
313	B	615	GLU	-1	-0.931	-0.952	53.580	0.005	0.005	0.000	0.000	0.000	0.000
314	B	616	HIS	0	-0.038	-0.010	49.235	0.001	0.001	0.000	0.000	0.000	0.000
315	B	617	GLY	0	-0.001	0.004	48.635	0.000	0.000	0.000	0.000	0.000	0.000
316	B	618	ILE	0	-0.047	-0.012	48.625	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	619	LYS	1	0.936	0.952	46.773	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	620	ALA	0	0.009	0.014	48.325	0.000	0.000	0.000	0.000	0.000	0.000
319	B	621	THR	0	-0.054	-0.024	48.255	0.000	0.000	0.000	0.000	0.000	0.000
320	B	622	ILE	0	0.047	0.032	48.267	0.000	0.000	0.000	0.000	0.000	0.000
321	B	623	LYS	1	0.914	0.963	49.236	0.006	0.006	0.000	0.000	0.000	0.000
322	B	624	THR	0	0.081	0.044	47.507	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	625	ILE	0	0.025	0.003	49.736	0.000	0.000	0.000	0.000	0.000	0.000
324	B	626	HIS	0	0.001	0.002	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	627	THR	0	0.023	0.013	42.811	0.000	0.000	0.000	0.000	0.000	0.000
326	B	628	SER	0	0.019	0.008	43.467	0.000	0.000	0.000	0.000	0.000	0.000
327	B	629	VAL	0	0.031	0.012	44.124	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	630	ARG	1	0.808	0.883	40.316	0.020	0.020	0.000	0.000	0.000	0.000
329	B	631	ASP	-1	-0.813	-0.894	39.221	-0.024	-0.024	0.000	0.000	0.000	0.000
330	B	632	GLY	0	0.029	0.018	40.032	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	633	LEU	0	0.012	0.006	42.001	0.000	0.000	0.000	0.000	0.000	0.000
332	B	634	VAL	0	-0.015	-0.013	37.773	0.001	0.001	0.000	0.000	0.000	0.000
333	B	635	SER	0	-0.030	-0.001	37.148	0.000	0.000	0.000	0.000	0.000	0.000
334	B	636	LEU	0	0.079	0.040	38.634	0.000	0.000	0.000	0.000	0.000	0.000
335	B	637	ALA	0	0.027	0.001	41.427	0.001	0.001	0.000	0.000	0.000	0.000
336	B	638	ARG	1	0.906	0.952	35.015	0.018	0.018	0.000	0.000	0.000	0.000
337	B	639	SER	0	-0.039	0.015	37.230	0.000	0.000	0.000	0.000	0.000	0.000
338	B	640	LEU	0	0.035	0.023	38.287	0.000	0.000	0.000	0.000	0.000	0.000
339	B	641	GLY	0	-0.010	0.013	37.936	0.002	0.002	0.000	0.000	0.000	0.000
340	B	642	LEU	0	-0.033	0.001	39.015	0.003	0.003	0.000	0.000	0.000	0.000
341	B	643	VAL	0	-0.023	0.005	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	644	VAL	0	-0.013	-0.016	38.786	0.000	0.000	0.000	0.000	0.000	0.000
343	B	645	SER	0	-0.041	-0.013	38.878	0.001	0.001	0.000	0.000	0.000	0.000
344	B	646	VAL	0	-0.013	-0.014	40.702	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	647	ASN	0	0.021	0.021	42.761	0.001	0.001	0.000	0.000	0.000	0.000
346	B	648	ALA	0	0.007	0.007	45.119	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	649	GLU	-1	-0.917	-0.969	46.885	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	650	PRO	0	0.019	0.032	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	660	HIS	0	-0.010	-0.015	56.579	0.000	0.000	0.000	0.000	0.000	0.000
350	B	661	LYS	1	0.983	1.001	53.597	0.013	0.013	0.000	0.000	0.000	0.000
351	B	662	ILE	0	-0.024	-0.018	47.322	0.000	0.000	0.000	0.000	0.000	0.000
352	B	663	SER	0	-0.004	-0.006	50.879	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	664	TYR	0	-0.021	-0.018	44.014	0.001	0.001	0.000	0.000	0.000	0.000
354	B	665	ALA	0	0.011	0.001	47.158	0.000	0.000	0.000	0.000	0.000	0.000
355	B	666	ILE	0	0.004	0.007	43.698	0.000	0.000	0.000	0.000	0.000	0.000
356	B	667	TYR	0	-0.018	-0.019	44.535	0.001	0.001	0.000	0.000	0.000	0.000
357	B	668	MET	0	0.015	-0.005	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	669	SER	0	0.030	0.020	42.972	0.001	0.001	0.000	0.000	0.000	0.000
359	B	670	GLY	0	0.046	0.002	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	671	GLY	0	0.010	0.010	43.801	0.000	0.000	0.000	0.000	0.000	0.000
361	B	672	ASP	-1	-0.762	-0.894	45.982	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	673	VAL	0	-0.040	-0.017	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	674	LEU	0	-0.038	-0.022	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	675	LEU	0	-0.002	0.000	47.366	0.000	0.000	0.000	0.000	0.000	0.000
365	B	676	ASN	0	-0.045	-0.043	47.830	0.001	0.001	0.000	0.000	0.000	0.000
366	B	677	VAL	0	-0.036	-0.006	47.180	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	678	LEU	0	0.056	0.000	50.176	0.000	0.000	0.000	0.000	0.000	0.000
368	B	679	SER	0	-0.065	-0.003	52.808	0.000	0.000	0.000	0.000	0.000	0.000
369	B	680	LYS	1	0.833	0.910	50.071	0.012	0.012	0.000	0.000	0.000	0.000
370	B	681	CYS	0	-0.087	-0.015	54.707	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	682	ALA	0	-0.044	-0.038	56.715	0.000	0.000	0.000	0.000	0.000	0.000
372	B	683	GLY	0	0.002	0.007	59.321	0.000	0.000	0.000	0.000	0.000	0.000
373	B	684	SER	0	-0.006	-0.015	60.704	0.001	0.001	0.000	0.000	0.000	0.000
374	B	685	LYS	1	0.889	0.928	60.295	0.003	0.003	0.000	0.000	0.000	0.000
375	B	686	LYS	1	0.835	0.939	56.265	0.007	0.007	0.000	0.000	0.000	0.000
376	B	687	PHE	0	0.036	0.033	56.044	0.000	0.000	0.000	0.000	0.000	0.000
377	B	688	ARG	1	0.803	0.899	54.336	0.003	0.003	0.000	0.000	0.000	0.000
378	B	689	PRO	0	0.019	0.009	55.946	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	690	ALA	0	0.029	0.010	53.539	0.000	0.000	0.000	0.000	0.000	0.000
380	B	691	PRO	0	-0.014	-0.003	49.411	0.001	0.001	0.000	0.000	0.000	0.000
381	B	692	ALA	0	0.004	0.012	51.983	0.000	0.000	0.000	0.000	0.000	0.000
382	B	693	ALA	0	-0.011	-0.013	50.723	0.000	0.000	0.000	0.000	0.000	0.000
383	B	694	ALA	0	-0.015	0.004	47.459	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	695	PHE	0	0.003	0.005	43.978	0.001	0.001	0.000	0.000	0.000	0.000
385	B	696	ALA	0	0.016	0.013	40.015	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	697	ARG	1	0.865	0.914	39.328	0.016	0.016	0.000	0.000	0.000	0.000
387	B	698	GLU	-1	-0.954	-0.976	36.815	0.002	0.002	0.000	0.000	0.000	0.000
388	B	699	CYS	0	-0.040	-0.013	31.983	-0.003	-0.003	0.000	0.000	0.000	0.000
389	B	700	ARG	1	0.894	0.959	33.795	0.006	0.006	0.000	0.000	0.000	0.000
390	B	701	GLY	0	0.039	-0.003	31.485	-0.002	-0.002	0.000	0.000	0.000	0.000
391	B	702	PHE	0	-0.038	-0.019	26.663	0.000	0.000	0.000	0.000	0.000	0.000
392	B	703	TYR	0	0.003	-0.002	29.603	0.003	0.003	0.000	0.000	0.000	0.000
393	B	704	PHE	0	0.006	-0.020	23.057	-0.005	-0.005	0.000	0.000	0.000	0.000
394	B	705	GLU	-1	-0.979	-0.992	26.140	0.030	0.030	0.000	0.000	0.000	0.000
395	B	706	LEU	0	-0.026	-0.010	18.464	-0.008	-0.008	0.000	0.000	0.000	0.000
396	B	707	GLN	0	-0.016	-0.004	21.832	0.016	0.016	0.000	0.000	0.000	0.000
397	B	708	GLU	-1	-0.904	-0.956	15.864	0.100	0.100	0.000	0.000	0.000	0.000
398	B	709	LEU	0	-0.045	-0.019	17.521	-0.006	-0.006	0.000	0.000	0.000	0.000
399	B	710	LYS	1	0.875	0.926	16.566	0.110	0.110	0.000	0.000	0.000	0.000
400	B	711	GLU	-1	-0.911	-0.956	10.185	-0.327	-0.327	0.000	0.000	0.000	0.000
401	B	712	ASP	-1	-0.886	-0.943	13.793	-0.131	-0.131	0.000	0.000	0.000	0.000
402	B	713	ASP	-1	-0.903	-0.957	13.241	-0.357	-0.357	0.000	0.000	0.000	0.000
403	B	714	TYR	0	-0.061	-0.033	7.912	0.032	0.032	0.000	0.000	0.000	0.000
404	B	715	TYR	0	-0.022	-0.036	13.571	-0.047	-0.047	0.000	0.000	0.000	0.000
405	B	716	GLY	0	0.087	0.039	15.383	0.027	0.027	0.000	0.000	0.000	0.000
406	B	717	ILE	0	-0.001	0.007	16.240	-0.011	-0.011	0.000	0.000	0.000	0.000
407	B	718	THR	0	-0.064	-0.033	14.483	-0.003	-0.003	0.000	0.000	0.000	0.000
408	B	719	LEU	0	-0.007	-0.005	17.121	0.008	0.008	0.000	0.000	0.000	0.000
409	B	720	SER	0	0.025	-0.050	19.027	-0.012	-0.012	0.000	0.000	0.000	0.000
410	B	721	ASP	-1	-0.895	-0.929	16.975	-0.131	-0.131	0.000	0.000	0.000	0.000
411	B	722	ASP	-1	-0.919	-0.895	20.074	-0.060	-0.060	0.000	0.000	0.000	0.000
412	B	723	SER	0	-0.043	-0.032	22.398	0.009	0.009	0.000	0.000	0.000	0.000
413	B	724	ASP	-1	-0.846	-0.913	24.115	-0.043	-0.043	0.000	0.000	0.000	0.000
414	B	725	HIS	0	-0.044	-0.027	19.987	0.012	0.012	0.000	0.000	0.000	0.000
415	B	726	GLN	0	0.001	-0.020	21.285	-0.002	-0.002	0.000	0.000	0.000	0.000
416	B	727	PHE	0	0.017	0.008	20.291	-0.002	-0.002	0.000	0.000	0.000	0.000
417	B	728	LEU	0	-0.053	-0.017	25.167	0.006	0.006	0.000	0.000	0.000	0.000
418	B	729	LEU	0	0.044	0.028	22.598	-0.007	-0.007	0.000	0.000	0.000	0.000
419	B	730	ALA	0	0.028	0.005	26.557	0.006	0.006	0.000	0.000	0.000	0.000
420	B	731	ASN	0	-0.056	-0.018	27.410	0.003	0.003	0.000	0.000	0.000	0.000
421	B	732	GLN	0	-0.015	-0.046	30.260	0.006	0.006	0.000	0.000	0.000	0.000
422	B	733	VAL	0	-0.024	-0.003	25.163	0.005	0.005	0.000	0.000	0.000	0.000
423	B	734	VAL	0	-0.019	-0.013	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
424	B	735	VAL	0	-0.031	-0.005	20.864	0.009	0.009	0.000	0.000	0.000	0.000
425	B	736	HIS	1	0.904	0.931	17.324	0.059	0.059	0.000	0.000	0.000	0.000
426	B	737	SER	0	0.038	0.026	17.834	-0.025	-0.025	0.000	0.000	0.000	0.000
427	B	738	SER	0	0.018	0.011	14.108	0.021	0.021	0.000	0.000	0.000	0.000
428	B	739	GLY	0	0.011	0.027	13.424	-0.042	-0.042	0.000	0.000	0.000	0.000
429	B	740	GLU	-1	-0.954	-0.990	6.439	-0.953	-0.953	0.000	0.000	0.000	0.000
430	B	741	ARG	1	0.858	0.921	7.762	-0.574	-0.574	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:279:ILE)