FMO DATABASE

FMODB ID: 761VK

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	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	430
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7377124.423768
FMO2-HF: Nuclear repulsion	7208461.975326
FMO2-HF: Total energy	-168662.448442
FMO2-MP2: Total energy	-169156.954667

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.
-2.791	0.318	0.012	-1.507	-1.614	0.003

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 : 0.017 / 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	281	TYR	0	0.000	0.005	3.371	-2.919	0.190	0.012	-1.507	-1.614	0.003
4	B	282	VAL	0	0.066	0.033	6.214	0.379	0.379	0.000	0.000	0.000	0.000
5	B	283	GLY	0	0.008	0.029	9.528	0.076	0.076	0.000	0.000	0.000	0.000
6	B	284	SER	0	-0.043	-0.046	12.413	0.039	0.039	0.000	0.000	0.000	0.000
7	B	285	PHE	0	-0.013	-0.026	14.378	0.015	0.015	0.000	0.000	0.000	0.000
8	B	286	ALA	0	0.069	0.037	16.832	-0.006	-0.006	0.000	0.000	0.000	0.000
9	B	287	LYS	1	0.978	1.005	18.421	0.104	0.104	0.000	0.000	0.000	0.000
10	B	288	GLY	0	-0.015	-0.002	20.682	0.008	0.008	0.000	0.000	0.000	0.000
11	B	289	THR	0	-0.083	-0.048	21.053	0.008	0.008	0.000	0.000	0.000	0.000
12	B	290	ASN	0	0.003	0.008	23.659	0.000	0.000	0.000	0.000	0.000	0.000
13	B	291	VAL	0	0.000	-0.007	23.548	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	292	LEU	0	-0.008	0.005	26.694	0.012	0.012	0.000	0.000	0.000	0.000
15	B	293	MET	0	0.039	0.019	26.819	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	294	ALA	0	-0.037	-0.032	30.120	0.006	0.006	0.000	0.000	0.000	0.000
17	B	295	ASP	-1	-0.809	-0.877	31.769	-0.093	-0.093	0.000	0.000	0.000	0.000
18	B	296	GLY	0	-0.024	-0.015	33.884	0.007	0.007	0.000	0.000	0.000	0.000
19	B	297	SER	0	-0.071	-0.047	33.182	0.002	0.002	0.000	0.000	0.000	0.000
20	B	298	ILE	0	-0.019	-0.027	30.157	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	299	GLU	-1	-0.849	-0.940	27.053	-0.117	-0.117	0.000	0.000	0.000	0.000
22	B	300	CYS	0	-0.056	-0.019	25.403	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	301	ILE	0	0.044	0.004	19.060	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	302	GLU	-1	-0.909	-0.965	20.623	-0.148	-0.148	0.000	0.000	0.000	0.000
25	B	303	ASN	0	-0.064	-0.038	21.646	0.005	0.005	0.000	0.000	0.000	0.000
26	B	304	ILE	0	0.019	0.042	22.479	0.001	0.001	0.000	0.000	0.000	0.000
27	B	305	GLU	-1	-0.960	-0.979	22.159	-0.123	-0.123	0.000	0.000	0.000	0.000
28	B	306	VAL	0	-0.014	-0.024	19.459	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	307	GLY	0	0.003	0.017	22.320	0.016	0.016	0.000	0.000	0.000	0.000
30	B	308	ASN	0	0.000	0.007	25.011	0.009	0.009	0.000	0.000	0.000	0.000
31	B	309	LYS	1	0.861	0.914	25.632	0.120	0.120	0.000	0.000	0.000	0.000
32	B	310	VAL	0	0.015	0.022	24.430	0.009	0.009	0.000	0.000	0.000	0.000
33	B	311	MET	0	-0.009	0.003	27.492	0.004	0.004	0.000	0.000	0.000	0.000
34	B	312	GLY	0	0.079	0.038	28.365	-0.014	-0.014	0.000	0.000	0.000	0.000
35	B	313	LYS	1	0.869	0.921	27.340	0.185	0.185	0.000	0.000	0.000	0.000
36	B	314	ASP	-1	-0.813	-0.890	30.888	-0.130	-0.130	0.000	0.000	0.000	0.000
37	B	315	GLY	0	-0.039	-0.022	33.107	0.008	0.008	0.000	0.000	0.000	0.000
38	B	316	ARG	1	0.919	0.961	32.106	0.105	0.105	0.000	0.000	0.000	0.000
39	B	317	PRO	0	0.029	0.006	30.034	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	318	ARG	1	0.705	0.818	25.080	0.165	0.165	0.000	0.000	0.000	0.000
41	B	319	GLU	-1	-0.885	-0.932	24.120	-0.151	-0.151	0.000	0.000	0.000	0.000
42	B	320	VAL	0	-0.003	0.004	19.993	-0.019	-0.019	0.000	0.000	0.000	0.000
43	B	321	ILE	0	0.027	0.007	17.802	0.013	0.013	0.000	0.000	0.000	0.000
44	B	322	LYS	1	0.854	0.923	10.399	0.630	0.630	0.000	0.000	0.000	0.000
45	B	323	LEU	0	0.022	0.000	15.411	0.005	0.005	0.000	0.000	0.000	0.000
46	B	324	PRO	0	-0.049	-0.009	11.355	0.010	0.010	0.000	0.000	0.000	0.000
47	B	325	ARG	1	0.935	0.964	11.083	0.335	0.335	0.000	0.000	0.000	0.000
48	B	326	GLY	0	0.030	0.019	8.956	-0.088	-0.088	0.000	0.000	0.000	0.000
49	B	327	ARG	1	0.791	0.888	8.729	0.125	0.125	0.000	0.000	0.000	0.000
50	B	328	GLU	-1	-0.803	-0.917	8.042	-1.305	-1.305	0.000	0.000	0.000	0.000
51	B	329	THR	0	0.005	0.003	9.623	0.070	0.070	0.000	0.000	0.000	0.000
52	B	330	MET	0	-0.013	0.018	12.375	-0.108	-0.108	0.000	0.000	0.000	0.000
53	B	331	TYR	0	-0.018	-0.049	13.950	0.015	0.015	0.000	0.000	0.000	0.000
54	B	332	SER	0	0.000	0.019	17.994	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	333	VAL	0	-0.050	-0.030	21.018	0.009	0.009	0.000	0.000	0.000	0.000
56	B	334	VAL	0	0.009	-0.009	23.514	0.007	0.007	0.000	0.000	0.000	0.000
57	B	335	GLN	0	0.065	0.045	27.245	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	336	LYS	1	0.801	0.887	30.139	0.083	0.083	0.000	0.000	0.000	0.000
59	B	337	SER	0	0.011	0.017	32.067	0.004	0.004	0.000	0.000	0.000	0.000
60	B	351	PRO	0	-0.022	-0.028	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	352	GLU	-1	-0.792	-0.888	36.175	-0.065	-0.065	0.000	0.000	0.000	0.000
62	B	353	LEU	0	-0.084	-0.032	31.914	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	354	LEU	0	0.031	0.022	29.700	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	355	LYS	1	0.901	0.937	26.660	0.089	0.089	0.000	0.000	0.000	0.000
65	B	356	PHE	0	0.038	0.022	19.966	0.002	0.002	0.000	0.000	0.000	0.000
66	B	357	THR	0	0.044	0.025	18.616	0.007	0.007	0.000	0.000	0.000	0.000
67	B	358	CYS	0	-0.041	0.005	16.234	0.002	0.002	0.000	0.000	0.000	0.000
68	B	359	ASN	0	0.106	0.049	10.435	0.089	0.089	0.000	0.000	0.000	0.000
69	B	360	ALA	0	-0.026	-0.023	10.499	0.012	0.012	0.000	0.000	0.000	0.000
70	B	361	THR	0	-0.020	-0.012	8.528	-0.057	-0.057	0.000	0.000	0.000	0.000
71	B	362	ASN	0	-0.023	-0.004	11.128	-0.023	-0.023	0.000	0.000	0.000	0.000
72	B	363	GLU	-1	-0.840	-0.894	14.394	-0.439	-0.439	0.000	0.000	0.000	0.000
73	B	364	LEU	0	-0.054	-0.037	16.761	0.037	0.037	0.000	0.000	0.000	0.000
74	B	365	VAL	0	0.052	0.031	20.167	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	366	VAL	0	-0.067	-0.038	22.596	0.021	0.021	0.000	0.000	0.000	0.000
76	B	367	ARG	1	0.909	0.942	25.164	0.130	0.130	0.000	0.000	0.000	0.000
77	B	368	THR	0	-0.010	-0.006	27.534	0.000	0.000	0.000	0.000	0.000	0.000
78	B	369	PRO	0	-0.008	0.010	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	370	ARG	1	0.842	0.943	32.903	0.086	0.086	0.000	0.000	0.000	0.000
80	B	371	SER	0	-0.046	-0.035	34.621	0.005	0.005	0.000	0.000	0.000	0.000
81	B	372	VAL	0	0.054	0.021	36.633	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	373	ARG	1	0.941	0.982	39.312	0.049	0.049	0.000	0.000	0.000	0.000
83	B	374	ARG	1	0.928	0.968	41.838	0.037	0.037	0.000	0.000	0.000	0.000
84	B	375	LEU	0	-0.042	-0.018	41.855	0.000	0.000	0.000	0.000	0.000	0.000
85	B	376	SER	0	0.029	0.033	45.718	0.000	0.000	0.000	0.000	0.000	0.000
86	B	377	ARG	1	0.873	0.916	38.903	0.034	0.034	0.000	0.000	0.000	0.000
87	B	378	THR	0	0.068	0.041	46.382	0.000	0.000	0.000	0.000	0.000	0.000
88	B	379	ILE	0	-0.072	-0.036	41.337	0.000	0.000	0.000	0.000	0.000	0.000
89	B	380	LYS	1	0.935	0.950	43.253	0.015	0.015	0.000	0.000	0.000	0.000
90	B	381	GLY	0	0.039	0.019	47.012	0.001	0.001	0.000	0.000	0.000	0.000
91	B	382	VAL	0	0.013	0.030	48.121	0.000	0.000	0.000	0.000	0.000	0.000
92	B	383	GLU	-1	-0.883	-0.937	48.343	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	384	TYR	0	-0.065	-0.036	45.066	0.000	0.000	0.000	0.000	0.000	0.000
94	B	385	PHE	0	0.053	0.022	46.433	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	386	GLU	-1	-0.815	-0.880	39.126	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	387	VAL	0	-0.035	-0.029	39.780	0.000	0.000	0.000	0.000	0.000	0.000
97	B	388	ILE	0	-0.031	-0.009	36.042	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	389	THR	0	-0.016	-0.050	34.804	0.002	0.002	0.000	0.000	0.000	0.000
99	B	390	PHE	0	-0.055	0.000	31.482	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	391	GLU	-1	-0.783	-0.870	30.334	-0.078	-0.078	0.000	0.000	0.000	0.000
101	B	392	MET	0	0.025	0.030	22.995	0.002	0.002	0.000	0.000	0.000	0.000
102	B	393	GLY	0	0.001	0.005	25.349	0.011	0.011	0.000	0.000	0.000	0.000
103	B	394	GLN	0	0.022	0.002	20.780	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	395	LYS	1	0.858	0.924	20.039	0.137	0.137	0.000	0.000	0.000	0.000
105	B	396	LYS	1	0.875	0.944	15.519	0.087	0.087	0.000	0.000	0.000	0.000
106	B	397	ALA	0	0.030	0.017	13.599	0.022	0.022	0.000	0.000	0.000	0.000
107	B	398	PRO	0	-0.001	-0.010	13.556	0.014	0.014	0.000	0.000	0.000	0.000
108	B	399	ASP	-1	-0.753	-0.850	8.880	-0.510	-0.510	0.000	0.000	0.000	0.000
109	B	400	GLY	0	-0.048	-0.024	10.455	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	401	ARG	1	0.768	0.832	9.681	0.586	0.586	0.000	0.000	0.000	0.000
111	B	402	ILE	0	-0.044	-0.018	13.052	0.061	0.061	0.000	0.000	0.000	0.000
112	B	403	VAL	0	0.049	0.033	14.779	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	404	GLU	-1	-0.900	-0.949	17.187	-0.190	-0.190	0.000	0.000	0.000	0.000
114	B	405	LEU	0	-0.008	-0.013	19.678	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	406	VAL	0	0.027	0.016	22.516	0.018	0.018	0.000	0.000	0.000	0.000
116	B	407	LYS	1	0.810	0.903	24.322	0.112	0.112	0.000	0.000	0.000	0.000
117	B	408	GLU	-1	-0.822	-0.890	27.749	-0.065	-0.065	0.000	0.000	0.000	0.000
118	B	409	VAL	0	-0.048	-0.030	30.534	0.003	0.003	0.000	0.000	0.000	0.000
119	B	410	SER	0	-0.052	-0.050	32.938	0.003	0.003	0.000	0.000	0.000	0.000
120	B	411	LYS	1	0.864	0.927	34.347	0.068	0.068	0.000	0.000	0.000	0.000
121	B	412	SER	0	0.014	-0.002	38.707	0.001	0.001	0.000	0.000	0.000	0.000
122	B	413	TYR	0	-0.026	-0.025	41.897	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	414	PRO	0	0.028	0.022	45.077	0.000	0.000	0.000	0.000	0.000	0.000
124	B	415	ILE	0	0.005	-0.002	48.589	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	416	SER	0	-0.013	-0.015	51.194	0.000	0.000	0.000	0.000	0.000	0.000
126	B	417	GLU	-1	-0.914	-0.952	47.757	-0.028	-0.028	0.000	0.000	0.000	0.000
127	B	418	GLY	0	0.060	0.042	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	419	PRO	0	-0.050	-0.039	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	420	GLU	-1	-0.888	-0.932	48.966	-0.034	-0.034	0.000	0.000	0.000	0.000
130	B	421	ARG	1	1.008	1.017	40.400	0.041	0.041	0.000	0.000	0.000	0.000
131	B	422	ALA	0	-0.040	-0.019	44.571	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	423	ASN	0	0.007	-0.026	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	424	GLU	-1	-0.827	-0.900	43.959	-0.045	-0.045	0.000	0.000	0.000	0.000
134	B	425	LEU	0	-0.005	0.000	38.135	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	426	VAL	0	-0.028	-0.031	41.082	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	427	GLU	-1	-0.821	-0.890	42.203	-0.057	-0.057	0.000	0.000	0.000	0.000
137	B	428	SER	0	0.047	0.014	39.495	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	429	TYR	0	-0.044	-0.042	34.150	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	430	ARG	1	0.906	0.947	38.620	0.050	0.050	0.000	0.000	0.000	0.000
140	B	431	LYS	1	0.836	0.920	40.935	0.053	0.053	0.000	0.000	0.000	0.000
141	B	432	ALA	0	-0.011	0.005	35.686	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	433	SER	0	-0.067	-0.043	34.517	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	434	ASN	0	0.048	0.028	35.912	0.001	0.001	0.000	0.000	0.000	0.000
144	B	435	LYS	1	0.857	0.936	31.051	0.130	0.130	0.000	0.000	0.000	0.000
145	B	436	ALA	0	0.038	0.012	36.494	0.001	0.001	0.000	0.000	0.000	0.000
146	B	437	TYR	0	-0.023	-0.029	31.580	0.003	0.003	0.000	0.000	0.000	0.000
147	B	438	PHE	0	-0.003	-0.001	28.128	0.001	0.001	0.000	0.000	0.000	0.000
148	B	439	GLU	-1	-0.806	-0.895	27.641	-0.137	-0.137	0.000	0.000	0.000	0.000
149	B	440	TRP	0	0.007	-0.013	21.098	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	441	THR	0	-0.001	-0.026	18.634	0.017	0.017	0.000	0.000	0.000	0.000
151	B	442	ILE	0	-0.036	-0.005	17.884	0.004	0.004	0.000	0.000	0.000	0.000
152	B	443	GLU	-1	-0.690	-0.803	11.014	-0.855	-0.855	0.000	0.000	0.000	0.000
153	B	444	ALA	0	0.012	0.007	15.120	0.056	0.056	0.000	0.000	0.000	0.000
154	B	445	ARG	1	0.835	0.905	8.125	0.962	0.962	0.000	0.000	0.000	0.000
155	B	446	ASP	-1	-0.788	-0.871	14.082	-0.382	-0.382	0.000	0.000	0.000	0.000
156	B	447	LEU	0	-0.009	0.001	16.397	0.039	0.039	0.000	0.000	0.000	0.000
157	B	448	SER	0	-0.031	-0.013	18.277	0.025	0.025	0.000	0.000	0.000	0.000
158	B	449	LEU	0	-0.007	0.006	16.048	0.026	0.026	0.000	0.000	0.000	0.000
159	B	450	LEU	0	0.000	0.014	20.519	0.016	0.016	0.000	0.000	0.000	0.000
160	B	451	GLY	0	0.032	0.027	23.738	0.012	0.012	0.000	0.000	0.000	0.000
161	B	452	SER	0	0.015	-0.005	27.192	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	453	HIS	1	0.847	0.880	29.598	0.059	0.059	0.000	0.000	0.000	0.000
163	B	454	VAL	0	0.065	0.041	26.465	0.001	0.001	0.000	0.000	0.000	0.000
164	B	455	ARG	1	0.886	0.956	24.257	0.121	0.121	0.000	0.000	0.000	0.000
165	B	456	LYS	1	0.915	0.950	27.165	0.074	0.074	0.000	0.000	0.000	0.000
166	B	457	ALA	0	-0.025	-0.004	30.486	0.002	0.002	0.000	0.000	0.000	0.000
167	B	458	THR	0	0.015	0.004	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	459	TYR	0	-0.075	-0.027	28.456	0.003	0.003	0.000	0.000	0.000	0.000
169	B	460	GLN	0	0.067	0.037	23.331	-0.018	-0.018	0.000	0.000	0.000	0.000
170	B	461	THR	0	0.001	-0.021	27.265	0.015	0.015	0.000	0.000	0.000	0.000
171	B	462	TYR	0	-0.004	-0.003	28.489	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	463	ALA	0	0.011	-0.002	30.939	0.005	0.005	0.000	0.000	0.000	0.000
173	B	464	PRO	0	0.003	0.015	32.807	0.001	0.001	0.000	0.000	0.000	0.000
174	B	465	ILE	0	0.003	-0.005	34.497	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	466	LEU	0	-0.030	-0.024	36.114	0.007	0.007	0.000	0.000	0.000	0.000
176	B	467	TYR	0	-0.015	-0.005	35.997	0.004	0.004	0.000	0.000	0.000	0.000
177	B	468	GLU	-1	-0.903	-0.941	38.020	-0.067	-0.067	0.000	0.000	0.000	0.000
178	B	469	ASN	0	-0.042	-0.012	40.647	0.004	0.004	0.000	0.000	0.000	0.000
179	B	470	ASP	-1	-0.844	-0.958	42.246	-0.056	-0.056	0.000	0.000	0.000	0.000
180	B	471	HIS	0	0.015	0.021	44.782	0.003	0.003	0.000	0.000	0.000	0.000
181	B	472	PHE	0	-0.022	-0.012	46.678	0.003	0.003	0.000	0.000	0.000	0.000
182	B	473	PHE	0	0.000	-0.004	49.451	0.003	0.003	0.000	0.000	0.000	0.000
183	B	474	ASP	-1	-0.903	-0.956	46.896	-0.051	-0.051	0.000	0.000	0.000	0.000
184	B	475	TYR	0	-0.091	-0.056	50.428	0.002	0.002	0.000	0.000	0.000	0.000
185	B	476	MET	0	-0.010	0.000	52.129	0.002	0.002	0.000	0.000	0.000	0.000
186	B	477	GLN	0	0.025	0.036	54.141	0.002	0.002	0.000	0.000	0.000	0.000
187	B	478	LYS	1	0.884	0.964	50.733	0.044	0.044	0.000	0.000	0.000	0.000
188	B	479	SER	0	-0.055	-0.038	55.783	0.001	0.001	0.000	0.000	0.000	0.000
189	B	480	LYS	1	0.917	0.952	58.343	0.030	0.030	0.000	0.000	0.000	0.000
190	B	481	PHE	0	0.082	0.010	57.157	0.000	0.000	0.000	0.000	0.000	0.000
191	B	482	HIS	0	-0.030	0.009	61.554	0.000	0.000	0.000	0.000	0.000	0.000
192	B	483	LEU	0	0.019	0.023	58.655	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	484	THR	0	0.000	-0.009	58.661	0.001	0.001	0.000	0.000	0.000	0.000
194	B	485	ILE	0	-0.010	0.006	55.508	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	486	GLU	-1	-0.806	-0.908	56.056	-0.038	-0.038	0.000	0.000	0.000	0.000
196	B	487	GLY	0	0.027	0.010	56.867	0.000	0.000	0.000	0.000	0.000	0.000
197	B	488	PRO	0	0.049	-0.005	51.926	0.000	0.000	0.000	0.000	0.000	0.000
198	B	489	LYS	1	0.859	0.937	49.916	0.051	0.051	0.000	0.000	0.000	0.000
199	B	490	VAL	0	0.032	0.029	54.086	0.000	0.000	0.000	0.000	0.000	0.000
200	B	491	LEU	0	0.039	0.024	54.876	0.001	0.001	0.000	0.000	0.000	0.000
201	B	492	ALA	0	0.011	-0.003	51.184	0.000	0.000	0.000	0.000	0.000	0.000
202	B	493	TYR	0	-0.072	-0.072	53.065	0.000	0.000	0.000	0.000	0.000	0.000
203	B	494	LEU	0	-0.006	-0.013	55.219	0.001	0.001	0.000	0.000	0.000	0.000
204	B	495	LEU	0	-0.009	0.003	52.468	0.001	0.001	0.000	0.000	0.000	0.000
205	B	496	GLY	0	0.007	0.008	52.438	0.000	0.000	0.000	0.000	0.000	0.000
206	B	497	LEU	0	-0.008	-0.014	53.408	0.000	0.000	0.000	0.000	0.000	0.000
207	B	498	TRP	0	-0.014	0.001	53.008	0.000	0.000	0.000	0.000	0.000	0.000
208	B	499	ILE	0	-0.005	-0.013	50.137	0.001	0.001	0.000	0.000	0.000	0.000
209	B	500	GLY	0	-0.038	-0.034	53.451	0.000	0.000	0.000	0.000	0.000	0.000
210	B	501	ASP	-1	-0.808	-0.854	54.836	-0.030	-0.030	0.000	0.000	0.000	0.000
211	B	502	GLY	0	0.020	0.006	57.970	0.001	0.001	0.000	0.000	0.000	0.000
212	B	503	LEU	0	-0.052	-0.009	58.155	0.000	0.000	0.000	0.000	0.000	0.000
213	B	504	SER	0	-0.001	-0.034	55.688	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	505	ASP	-1	-0.828	-0.874	57.263	-0.025	-0.025	0.000	0.000	0.000	0.000
215	B	506	ARG	1	0.855	0.891	59.970	0.024	0.024	0.000	0.000	0.000	0.000
216	B	507	ALA	0	0.008	0.040	60.398	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	508	THR	0	-0.072	-0.050	61.436	0.000	0.000	0.000	0.000	0.000	0.000
218	B	509	PHE	0	0.035	0.008	60.023	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	510	SER	0	-0.067	-0.025	61.786	0.002	0.002	0.000	0.000	0.000	0.000
220	B	511	VAL	0	0.047	0.015	62.358	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	512	ASP	-1	-0.797	-0.863	64.023	-0.025	-0.025	0.000	0.000	0.000	0.000
222	B	513	SER	0	-0.020	-0.022	65.802	0.000	0.000	0.000	0.000	0.000	0.000
223	B	514	ARG	1	0.790	0.862	65.683	0.025	0.025	0.000	0.000	0.000	0.000
224	B	515	ASP	-1	-0.844	-0.909	63.846	-0.030	-0.030	0.000	0.000	0.000	0.000
225	B	516	THR	0	0.016	-0.012	67.005	0.000	0.000	0.000	0.000	0.000	0.000
226	B	517	SER	0	0.020	0.029	64.954	0.000	0.000	0.000	0.000	0.000	0.000
227	B	518	LEU	0	-0.034	-0.008	60.856	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	519	MET	0	0.032	0.000	64.266	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	520	GLU	-1	-0.892	-0.930	66.891	-0.027	-0.027	0.000	0.000	0.000	0.000
230	B	521	ARG	1	0.896	0.959	57.746	0.037	0.037	0.000	0.000	0.000	0.000
231	B	522	VAL	0	-0.022	-0.016	62.201	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	523	THR	0	-0.016	-0.015	64.059	0.000	0.000	0.000	0.000	0.000	0.000
233	B	524	GLU	-1	-0.919	-0.957	63.904	-0.032	-0.032	0.000	0.000	0.000	0.000
234	B	525	TYR	0	-0.025	-0.043	57.730	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	526	ALA	0	-0.010	-0.005	62.925	0.000	0.000	0.000	0.000	0.000	0.000
236	B	527	GLU	-1	-0.871	-0.934	64.545	-0.026	-0.026	0.000	0.000	0.000	0.000
237	B	528	LYS	1	0.779	0.888	62.046	0.033	0.033	0.000	0.000	0.000	0.000
238	B	529	LEU	0	-0.086	-0.021	59.136	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	530	ASN	0	-0.069	-0.037	63.186	0.000	0.000	0.000	0.000	0.000	0.000
240	B	531	LEU	0	-0.022	-0.024	63.205	0.001	0.001	0.000	0.000	0.000	0.000
241	B	532	CYS	0	-0.008	-0.001	66.735	0.000	0.000	0.000	0.000	0.000	0.000
242	B	533	ALA	0	0.023	0.001	66.567	0.000	0.000	0.000	0.000	0.000	0.000
243	B	534	GLU	-1	-0.787	-0.879	68.635	-0.020	-0.020	0.000	0.000	0.000	0.000
244	B	535	TYR	0	-0.025	-0.002	70.315	0.000	0.000	0.000	0.000	0.000	0.000
245	B	536	LYS	1	0.982	0.989	70.601	0.021	0.021	0.000	0.000	0.000	0.000
246	B	537	ASP	-1	-0.877	-0.953	72.537	-0.018	-0.018	0.000	0.000	0.000	0.000
247	B	538	ARG	1	0.780	0.870	74.408	0.020	0.020	0.000	0.000	0.000	0.000
248	B	539	LYS	1	0.936	0.961	75.433	0.016	0.016	0.000	0.000	0.000	0.000
249	B	540	GLU	-1	-0.861	-0.905	70.128	-0.021	-0.021	0.000	0.000	0.000	0.000
250	B	541	PRO	0	-0.009	-0.029	73.365	0.000	0.000	0.000	0.000	0.000	0.000
251	B	542	GLN	0	-0.032	-0.004	67.312	0.000	0.000	0.000	0.000	0.000	0.000
252	B	543	VAL	0	0.004	0.004	67.501	0.000	0.000	0.000	0.000	0.000	0.000
253	B	544	ALA	0	0.015	0.017	64.394	0.000	0.000	0.000	0.000	0.000	0.000
254	B	545	LYS	1	0.849	0.924	66.355	0.022	0.022	0.000	0.000	0.000	0.000
255	B	546	THR	0	0.004	0.011	66.453	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	547	VAL	0	-0.012	-0.020	65.260	0.001	0.001	0.000	0.000	0.000	0.000
257	B	548	ASN	0	-0.021	-0.007	65.569	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	549	LEU	0	0.045	0.021	62.442	0.000	0.000	0.000	0.000	0.000	0.000
259	B	550	TYR	0	0.004	-0.004	66.183	0.000	0.000	0.000	0.000	0.000	0.000
260	B	551	SER	0	0.076	0.061	66.168	0.000	0.000	0.000	0.000	0.000	0.000
261	B	563	LEU	0	-0.044	-0.028	65.359	0.000	0.000	0.000	0.000	0.000	0.000
262	B	564	ASN	0	0.017	-0.008	62.892	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	565	THR	0	0.077	0.027	61.089	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	566	GLU	-1	-0.971	-0.961	62.178	-0.024	-0.024	0.000	0.000	0.000	0.000
265	B	567	ASN	0	-0.076	-0.033	63.080	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	568	PRO	0	0.068	0.025	60.973	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	569	LEU	0	0.003	0.004	57.748	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	570	TRP	0	0.002	-0.005	57.841	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	571	ASP	-1	-0.815	-0.924	57.383	-0.031	-0.031	0.000	0.000	0.000	0.000
270	B	572	ALA	0	-0.010	0.011	54.766	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	573	ILE	0	-0.033	0.001	53.220	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	574	VAL	0	-0.030	-0.020	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	575	GLY	0	-0.028	-0.009	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	576	LEU	0	-0.078	-0.054	49.031	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	577	GLY	0	0.038	0.022	47.770	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	578	PHE	0	-0.053	-0.032	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	579	LEU	0	0.006	0.002	50.097	0.001	0.001	0.000	0.000	0.000	0.000
278	B	580	LYS	1	0.833	0.904	43.950	0.043	0.043	0.000	0.000	0.000	0.000
279	B	581	ASP	-1	-0.809	-0.899	46.641	-0.039	-0.039	0.000	0.000	0.000	0.000
280	B	582	GLY	0	-0.002	0.012	50.238	0.001	0.001	0.000	0.000	0.000	0.000
281	B	583	VAL	0	-0.044	-0.019	48.828	0.001	0.001	0.000	0.000	0.000	0.000
282	B	584	LYS	1	0.817	0.914	50.486	0.033	0.033	0.000	0.000	0.000	0.000
283	B	585	ASN	0	-0.034	-0.032	44.486	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	586	ILE	0	0.009	0.019	44.308	0.001	0.001	0.000	0.000	0.000	0.000
285	B	587	PRO	0	-0.025	0.014	43.632	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	588	SER	0	0.026	0.003	38.730	0.000	0.000	0.000	0.000	0.000	0.000
287	B	589	PHE	0	0.010	0.003	40.171	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	590	LEU	0	0.032	0.018	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	591	SER	0	-0.003	-0.018	38.483	0.001	0.001	0.000	0.000	0.000	0.000
290	B	592	THR	0	-0.008	0.006	36.684	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	593	ASP	-1	-0.767	-0.862	39.694	-0.059	-0.059	0.000	0.000	0.000	0.000
292	B	594	ASN	0	0.084	0.047	43.180	0.000	0.000	0.000	0.000	0.000	0.000
293	B	595	ILE	0	0.035	-0.009	41.235	0.002	0.002	0.000	0.000	0.000	0.000
294	B	596	GLY	0	-0.001	0.001	45.073	0.002	0.002	0.000	0.000	0.000	0.000
295	B	597	THR	0	-0.003	0.001	47.696	0.003	0.003	0.000	0.000	0.000	0.000
296	B	598	ARG	1	0.826	0.918	39.686	0.079	0.079	0.000	0.000	0.000	0.000
297	B	599	GLU	-1	-0.769	-0.857	46.585	-0.058	-0.058	0.000	0.000	0.000	0.000
298	B	600	THR	0	-0.004	-0.022	48.563	0.002	0.002	0.000	0.000	0.000	0.000
299	B	601	PHE	0	0.040	0.034	48.088	0.002	0.002	0.000	0.000	0.000	0.000
300	B	602	LEU	0	-0.011	-0.014	45.105	0.002	0.002	0.000	0.000	0.000	0.000
301	B	603	ALA	0	-0.002	-0.014	49.634	0.002	0.002	0.000	0.000	0.000	0.000
302	B	604	GLY	0	0.053	0.032	52.889	0.002	0.002	0.000	0.000	0.000	0.000
303	B	605	LEU	0	0.003	-0.003	49.317	0.001	0.001	0.000	0.000	0.000	0.000
304	B	606	ILE	0	-0.051	-0.027	49.833	0.001	0.001	0.000	0.000	0.000	0.000
305	B	607	ASP	-1	-0.719	-0.849	53.722	-0.036	-0.036	0.000	0.000	0.000	0.000
306	B	608	SER	0	-0.108	-0.063	56.051	0.001	0.001	0.000	0.000	0.000	0.000
307	B	609	ASP	-1	-0.908	-0.940	54.935	-0.032	-0.032	0.000	0.000	0.000	0.000
308	B	610	GLY	0	0.018	-0.002	53.592	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	611	TYR	0	-0.063	-0.041	52.898	0.002	0.002	0.000	0.000	0.000	0.000
310	B	612	VAL	0	-0.005	-0.003	53.144	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	613	THR	0	-0.037	-0.009	52.170	0.002	0.002	0.000	0.000	0.000	0.000
312	B	614	ASP	-1	-0.815	-0.933	52.938	-0.039	-0.039	0.000	0.000	0.000	0.000
313	B	615	GLU	-1	-0.941	-0.946	53.661	-0.034	-0.034	0.000	0.000	0.000	0.000
314	B	616	HIS	0	-0.049	-0.023	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	617	GLY	0	-0.001	0.005	48.817	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	618	ILE	0	-0.045	-0.015	49.003	0.001	0.001	0.000	0.000	0.000	0.000
317	B	619	LYS	1	0.904	0.948	46.868	0.043	0.043	0.000	0.000	0.000	0.000
318	B	620	ALA	0	0.022	0.016	48.481	0.002	0.002	0.000	0.000	0.000	0.000
319	B	621	THR	0	-0.038	-0.021	48.401	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	622	ILE	0	0.038	0.031	48.292	0.002	0.002	0.000	0.000	0.000	0.000
321	B	623	LYS	1	0.816	0.905	49.355	0.034	0.034	0.000	0.000	0.000	0.000
322	B	624	THR	0	0.078	0.037	47.693	0.001	0.001	0.000	0.000	0.000	0.000
323	B	625	ILE	0	0.028	0.007	49.827	0.000	0.000	0.000	0.000	0.000	0.000
324	B	626	HIS	0	0.000	0.001	48.890	0.000	0.000	0.000	0.000	0.000	0.000
325	B	627	THR	0	0.016	0.003	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	628	SER	0	0.023	0.019	43.543	-0.002	-0.002	0.000	0.000	0.000	0.000
327	B	629	VAL	0	0.025	0.008	44.204	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	630	ARG	1	0.795	0.868	40.632	0.049	0.049	0.000	0.000	0.000	0.000
329	B	631	ASP	-1	-0.810	-0.884	39.342	-0.059	-0.059	0.000	0.000	0.000	0.000
330	B	632	GLY	0	0.036	0.024	40.131	-0.004	-0.004	0.000	0.000	0.000	0.000
331	B	633	LEU	0	0.014	0.003	42.109	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	634	VAL	0	-0.011	-0.013	37.886	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	635	SER	0	-0.028	0.000	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	636	LEU	0	0.077	0.036	38.750	-0.004	-0.004	0.000	0.000	0.000	0.000
335	B	637	ALA	0	0.024	0.011	41.551	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	638	ARG	1	0.848	0.915	34.961	0.082	0.082	0.000	0.000	0.000	0.000
337	B	639	SER	0	-0.021	0.010	37.372	-0.005	-0.005	0.000	0.000	0.000	0.000
338	B	640	LEU	0	0.028	0.014	38.429	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	641	GLY	0	0.001	0.006	38.102	0.000	0.000	0.000	0.000	0.000	0.000
340	B	642	LEU	0	-0.029	0.003	39.181	0.001	0.001	0.000	0.000	0.000	0.000
341	B	643	VAL	0	-0.020	-0.004	38.537	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	644	VAL	0	-0.018	-0.018	38.936	0.004	0.004	0.000	0.000	0.000	0.000
343	B	645	SER	0	0.011	0.017	39.019	-0.004	-0.004	0.000	0.000	0.000	0.000
344	B	646	VAL	0	-0.040	-0.026	40.868	0.002	0.002	0.000	0.000	0.000	0.000
345	B	647	ASN	0	-0.004	-0.001	42.878	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	648	ALA	0	0.013	0.016	45.250	0.000	0.000	0.000	0.000	0.000	0.000
347	B	649	GLU	-1	-0.788	-0.871	46.979	-0.034	-0.034	0.000	0.000	0.000	0.000
348	B	650	PRO	0	0.034	0.037	49.664	0.001	0.001	0.000	0.000	0.000	0.000
349	B	660	HIS	0	-0.008	-0.014	56.681	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	661	LYS	1	0.975	0.996	53.281	0.028	0.028	0.000	0.000	0.000	0.000
351	B	662	ILE	0	-0.030	-0.024	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	663	SER	0	-0.068	-0.044	50.955	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	664	TYR	0	0.023	0.000	44.484	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	665	ALA	0	0.012	-0.001	47.292	0.000	0.000	0.000	0.000	0.000	0.000
355	B	666	ILE	0	-0.013	-0.004	43.504	-0.002	-0.002	0.000	0.000	0.000	0.000
356	B	667	TYR	0	-0.011	-0.010	44.648	0.002	0.002	0.000	0.000	0.000	0.000
357	B	668	MET	0	0.018	-0.001	43.746	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	669	SER	0	0.030	0.014	43.383	0.002	0.002	0.000	0.000	0.000	0.000
359	B	670	GLY	0	0.035	0.003	43.087	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	671	GLY	0	0.019	0.018	43.979	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	672	ASP	-1	-0.783	-0.905	46.278	-0.056	-0.056	0.000	0.000	0.000	0.000
362	B	673	VAL	0	-0.033	-0.017	41.860	0.001	0.001	0.000	0.000	0.000	0.000
363	B	674	LEU	0	-0.029	-0.014	45.302	0.001	0.001	0.000	0.000	0.000	0.000
364	B	675	LEU	0	0.011	0.008	47.537	0.002	0.002	0.000	0.000	0.000	0.000
365	B	676	ASN	0	-0.039	-0.022	47.946	0.004	0.004	0.000	0.000	0.000	0.000
366	B	677	VAL	0	-0.025	0.008	47.296	0.001	0.001	0.000	0.000	0.000	0.000
367	B	678	LEU	0	0.065	0.008	50.335	0.002	0.002	0.000	0.000	0.000	0.000
368	B	679	SER	0	-0.060	-0.014	52.956	0.002	0.002	0.000	0.000	0.000	0.000
369	B	680	LYS	1	0.813	0.882	50.120	0.053	0.053	0.000	0.000	0.000	0.000
370	B	681	CYS	0	-0.093	-0.013	54.795	0.000	0.000	0.000	0.000	0.000	0.000
371	B	682	ALA	0	-0.033	-0.028	56.866	0.000	0.000	0.000	0.000	0.000	0.000
372	B	683	GLY	0	-0.006	0.005	59.462	0.001	0.001	0.000	0.000	0.000	0.000
373	B	684	SER	0	0.001	-0.010	60.859	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	685	LYS	1	0.876	0.915	60.593	0.028	0.028	0.000	0.000	0.000	0.000
375	B	686	LYS	1	0.813	0.942	56.471	0.034	0.034	0.000	0.000	0.000	0.000
376	B	687	PHE	0	0.019	0.024	56.204	-0.002	-0.002	0.000	0.000	0.000	0.000
377	B	688	ARG	1	0.774	0.859	54.589	0.039	0.039	0.000	0.000	0.000	0.000
378	B	689	PRO	0	0.017	0.008	56.120	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	690	ALA	0	0.021	0.007	53.719	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	691	PRO	0	-0.014	-0.004	49.598	0.001	0.001	0.000	0.000	0.000	0.000
381	B	692	ALA	0	-0.006	0.009	52.174	0.001	0.001	0.000	0.000	0.000	0.000
382	B	693	ALA	0	-0.012	-0.010	50.739	0.001	0.001	0.000	0.000	0.000	0.000
383	B	694	ALA	0	-0.014	0.000	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	695	PHE	0	0.010	0.006	44.240	-0.001	-0.001	0.000	0.000	0.000	0.000
385	B	696	ALA	0	0.013	0.013	40.177	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	697	ARG	1	0.826	0.902	39.559	0.072	0.072	0.000	0.000	0.000	0.000
387	B	698	GLU	-1	-0.884	-0.929	37.012	-0.089	-0.089	0.000	0.000	0.000	0.000
388	B	699	CYS	0	-0.035	-0.008	32.136	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	700	ARG	1	0.842	0.918	33.990	0.087	0.087	0.000	0.000	0.000	0.000
390	B	701	GLY	0	0.037	0.002	31.674	-0.008	-0.008	0.000	0.000	0.000	0.000
391	B	702	PHE	0	-0.028	-0.014	26.859	0.010	0.010	0.000	0.000	0.000	0.000
392	B	703	TYR	0	0.006	-0.001	29.775	-0.008	-0.008	0.000	0.000	0.000	0.000
393	B	704	PHE	0	0.012	-0.008	23.089	0.001	0.001	0.000	0.000	0.000	0.000
394	B	705	GLU	-1	-0.886	-0.919	26.263	-0.075	-0.075	0.000	0.000	0.000	0.000
395	B	706	LEU	0	-0.017	-0.004	18.408	-0.006	-0.006	0.000	0.000	0.000	0.000
396	B	707	GLN	0	-0.009	-0.004	21.914	0.014	0.014	0.000	0.000	0.000	0.000
397	B	708	GLU	-1	-0.838	-0.901	16.012	-0.122	-0.122	0.000	0.000	0.000	0.000
398	B	709	LEU	0	-0.043	-0.014	17.581	0.024	0.024	0.000	0.000	0.000	0.000
399	B	710	LYS	1	0.844	0.899	16.588	0.042	0.042	0.000	0.000	0.000	0.000
400	B	711	GLU	-1	-0.873	-0.921	10.303	-0.002	-0.002	0.000	0.000	0.000	0.000
401	B	712	ASP	-1	-0.856	-0.916	13.752	-0.035	-0.035	0.000	0.000	0.000	0.000
402	B	713	ASP	-1	-0.846	-0.914	13.206	-0.154	-0.154	0.000	0.000	0.000	0.000
403	B	714	TYR	0	-0.055	-0.031	7.321	0.070	0.070	0.000	0.000	0.000	0.000
404	B	715	TYR	0	-0.022	-0.036	13.792	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	716	GLY	0	0.088	0.039	15.607	-0.014	-0.014	0.000	0.000	0.000	0.000
406	B	717	ILE	0	0.002	0.008	16.459	0.020	0.020	0.000	0.000	0.000	0.000
407	B	718	THR	0	-0.053	-0.025	14.670	-0.015	-0.015	0.000	0.000	0.000	0.000
408	B	719	LEU	0	0.003	0.000	17.353	0.035	0.035	0.000	0.000	0.000	0.000
409	B	720	SER	0	0.027	-0.020	19.258	-0.028	-0.028	0.000	0.000	0.000	0.000
410	B	721	ASP	-1	-0.890	-0.927	17.407	-0.364	-0.364	0.000	0.000	0.000	0.000
411	B	722	ASP	-1	-0.916	-0.916	20.299	-0.181	-0.181	0.000	0.000	0.000	0.000
412	B	723	SER	0	-0.046	-0.037	22.675	0.015	0.015	0.000	0.000	0.000	0.000
413	B	724	ASP	-1	-0.830	-0.901	24.365	-0.198	-0.198	0.000	0.000	0.000	0.000
414	B	725	HIS	0	-0.068	-0.042	20.171	-0.020	-0.020	0.000	0.000	0.000	0.000
415	B	726	GLN	0	0.006	-0.002	21.487	-0.006	-0.006	0.000	0.000	0.000	0.000
416	B	727	PHE	0	0.029	0.016	20.335	0.013	0.013	0.000	0.000	0.000	0.000
417	B	728	LEU	0	-0.055	-0.015	25.319	-0.005	-0.005	0.000	0.000	0.000	0.000
418	B	729	LEU	0	0.045	0.028	22.678	0.002	0.002	0.000	0.000	0.000	0.000
419	B	730	ALA	0	0.019	0.001	26.675	0.009	0.009	0.000	0.000	0.000	0.000
420	B	731	ASN	0	-0.072	-0.038	27.680	0.002	0.002	0.000	0.000	0.000	0.000
421	B	732	GLN	0	-0.032	-0.054	30.390	0.008	0.008	0.000	0.000	0.000	0.000
422	B	733	VAL	0	-0.030	-0.005	25.398	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	734	VAL	0	-0.006	-0.005	25.560	-0.005	-0.005	0.000	0.000	0.000	0.000
424	B	735	VAL	0	-0.031	-0.005	21.040	-0.009	-0.009	0.000	0.000	0.000	0.000
425	B	736	HIS	1	0.860	0.909	16.792	0.441	0.441	0.000	0.000	0.000	0.000
426	B	737	SER	0	0.038	0.032	18.215	-0.014	-0.014	0.000	0.000	0.000	0.000
427	B	738	SER	0	0.008	0.005	14.370	-0.011	-0.011	0.000	0.000	0.000	0.000
428	B	739	GLY	0	0.022	0.028	13.680	0.005	0.005	0.000	0.000	0.000	0.000
429	B	740	GLU	-1	-0.833	-0.928	7.392	-0.941	-0.941	0.000	0.000	0.000	0.000
430	B	741	ARG	1	0.811	0.885	6.848	1.191	1.191	0.000	0.000	0.000	0.000

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