FMO DATABASE

FMODB ID: 2NV3R

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	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	430
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7376927.794418
FMO2-HF: Nuclear repulsion	7208263.861982
FMO2-HF: Total energy	-168663.932435
FMO2-MP2: Total energy	-169158.272291

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.
-1.923	0.43	-0.002	-1.151	-1.2	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 : 0.016 / q_NPA : 0.012

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	0.010	0.007	3.879	-2.096	0.257	-0.002	-1.151	-1.200	0.002
4	B	282	VAL	0	0.060	0.026	6.293	0.281	0.281	0.000	0.000	0.000	0.000
5	B	283	GLY	0	0.015	0.042	9.745	0.089	0.089	0.000	0.000	0.000	0.000
6	B	284	SER	0	-0.038	-0.033	12.712	0.041	0.041	0.000	0.000	0.000	0.000
7	B	285	PHE	0	0.021	0.002	14.448	0.014	0.014	0.000	0.000	0.000	0.000
8	B	286	ALA	0	0.049	0.018	16.688	-0.013	-0.013	0.000	0.000	0.000	0.000
9	B	287	LYS	1	0.976	1.003	18.445	0.125	0.125	0.000	0.000	0.000	0.000
10	B	288	GLY	0	0.000	0.002	20.542	0.011	0.011	0.000	0.000	0.000	0.000
11	B	289	THR	0	-0.088	-0.055	20.953	0.012	0.012	0.000	0.000	0.000	0.000
12	B	290	ASN	0	0.013	0.011	23.524	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	291	VAL	0	0.000	-0.001	23.552	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	292	LEU	0	-0.015	-0.001	26.735	0.012	0.012	0.000	0.000	0.000	0.000
15	B	293	MET	0	0.031	0.022	27.490	-0.019	-0.019	0.000	0.000	0.000	0.000
16	B	294	ALA	0	-0.027	-0.035	30.530	0.006	0.006	0.000	0.000	0.000	0.000
17	B	295	ASP	-1	-0.796	-0.872	32.221	-0.105	-0.105	0.000	0.000	0.000	0.000
18	B	296	GLY	0	-0.023	-0.003	34.320	0.008	0.008	0.000	0.000	0.000	0.000
19	B	297	SER	0	-0.055	-0.035	33.551	0.003	0.003	0.000	0.000	0.000	0.000
20	B	298	ILE	0	-0.032	-0.043	30.240	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	299	GLU	-1	-0.860	-0.934	27.290	-0.133	-0.133	0.000	0.000	0.000	0.000
22	B	300	CYS	0	-0.052	-0.028	25.408	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	301	ILE	0	0.032	0.006	19.326	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	302	GLU	-1	-0.901	-0.963	20.476	-0.178	-0.178	0.000	0.000	0.000	0.000
25	B	303	ASN	0	-0.056	-0.032	21.520	0.000	0.000	0.000	0.000	0.000	0.000
26	B	304	ILE	0	0.011	0.033	22.757	0.001	0.001	0.000	0.000	0.000	0.000
27	B	305	GLU	-1	-0.904	-0.958	22.185	-0.154	-0.154	0.000	0.000	0.000	0.000
28	B	306	VAL	0	-0.010	-0.025	19.833	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	307	GLY	0	0.009	0.012	22.551	0.018	0.018	0.000	0.000	0.000	0.000
30	B	308	ASN	0	-0.010	0.009	25.144	0.015	0.015	0.000	0.000	0.000	0.000
31	B	309	LYS	1	0.834	0.895	25.857	0.141	0.141	0.000	0.000	0.000	0.000
32	B	310	VAL	0	0.019	0.027	24.646	0.011	0.011	0.000	0.000	0.000	0.000
33	B	311	MET	0	-0.023	-0.002	27.905	0.002	0.002	0.000	0.000	0.000	0.000
34	B	312	GLY	0	0.084	0.039	28.480	-0.014	-0.014	0.000	0.000	0.000	0.000
35	B	313	LYS	1	0.801	0.862	27.065	0.200	0.200	0.000	0.000	0.000	0.000
36	B	314	ASP	-1	-0.812	-0.898	31.252	-0.142	-0.142	0.000	0.000	0.000	0.000
37	B	315	GLY	0	-0.004	0.000	33.795	0.007	0.007	0.000	0.000	0.000	0.000
38	B	316	ARG	1	0.897	0.956	32.417	0.116	0.116	0.000	0.000	0.000	0.000
39	B	317	PRO	0	0.046	0.013	30.138	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	318	ARG	1	0.741	0.855	25.257	0.180	0.180	0.000	0.000	0.000	0.000
41	B	319	GLU	-1	-0.866	-0.923	24.353	-0.175	-0.175	0.000	0.000	0.000	0.000
42	B	320	VAL	0	0.002	0.004	20.320	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	321	ILE	0	0.039	0.023	18.107	0.014	0.014	0.000	0.000	0.000	0.000
44	B	322	LYS	1	0.827	0.908	11.004	0.720	0.720	0.000	0.000	0.000	0.000
45	B	323	LEU	0	0.027	0.020	16.270	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	324	PRO	0	-0.046	-0.008	11.915	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	325	ARG	1	0.871	0.940	11.719	0.399	0.399	0.000	0.000	0.000	0.000
48	B	326	GLY	0	0.020	0.014	9.390	-0.103	-0.103	0.000	0.000	0.000	0.000
49	B	327	ARG	1	0.805	0.892	8.823	0.172	0.172	0.000	0.000	0.000	0.000
50	B	328	GLU	-1	-0.767	-0.894	7.347	-1.248	-1.248	0.000	0.000	0.000	0.000
51	B	329	THR	0	0.024	0.011	9.408	0.094	0.094	0.000	0.000	0.000	0.000
52	B	330	MET	0	-0.033	0.021	12.241	-0.120	-0.120	0.000	0.000	0.000	0.000
53	B	331	TYR	0	-0.010	-0.050	13.806	0.019	0.019	0.000	0.000	0.000	0.000
54	B	332	SER	0	-0.009	0.005	18.033	-0.015	-0.015	0.000	0.000	0.000	0.000
55	B	333	VAL	0	-0.034	-0.007	21.111	0.014	0.014	0.000	0.000	0.000	0.000
56	B	334	VAL	0	0.009	-0.009	23.525	0.005	0.005	0.000	0.000	0.000	0.000
57	B	335	GLN	0	0.020	0.022	27.333	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	336	LYS	1	0.836	0.898	30.336	0.077	0.077	0.000	0.000	0.000	0.000
59	B	337	SER	0	0.015	0.018	32.405	0.002	0.002	0.000	0.000	0.000	0.000
60	B	351	PRO	0	0.007	-0.011	36.458	0.000	0.000	0.000	0.000	0.000	0.000
61	B	352	GLU	-1	-0.813	-0.906	35.126	-0.069	-0.069	0.000	0.000	0.000	0.000
62	B	353	LEU	0	-0.080	-0.024	32.088	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	354	LEU	0	0.029	0.009	29.578	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	355	LYS	1	0.909	0.952	26.710	0.092	0.092	0.000	0.000	0.000	0.000
65	B	356	PHE	0	0.011	0.013	19.829	0.001	0.001	0.000	0.000	0.000	0.000
66	B	357	THR	0	0.048	0.015	18.505	0.011	0.011	0.000	0.000	0.000	0.000
67	B	358	CYS	0	-0.057	-0.004	16.230	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	359	ASN	0	0.081	0.022	10.487	0.092	0.092	0.000	0.000	0.000	0.000
69	B	360	ALA	0	-0.003	-0.003	10.348	0.016	0.016	0.000	0.000	0.000	0.000
70	B	361	THR	0	-0.043	-0.033	8.591	-0.056	-0.056	0.000	0.000	0.000	0.000
71	B	362	ASN	0	-0.031	-0.015	10.912	-0.052	-0.052	0.000	0.000	0.000	0.000
72	B	363	GLU	-1	-0.843	-0.897	14.251	-0.428	-0.428	0.000	0.000	0.000	0.000
73	B	364	LEU	0	-0.028	-0.012	16.623	0.034	0.034	0.000	0.000	0.000	0.000
74	B	365	VAL	0	0.032	0.017	19.967	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	366	VAL	0	-0.068	-0.032	22.523	0.023	0.023	0.000	0.000	0.000	0.000
76	B	367	ARG	1	0.887	0.935	25.094	0.131	0.131	0.000	0.000	0.000	0.000
77	B	368	THR	0	0.002	-0.005	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	369	PRO	0	-0.029	0.002	29.923	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	370	ARG	1	0.841	0.922	32.990	0.085	0.085	0.000	0.000	0.000	0.000
80	B	371	SER	0	-0.033	-0.018	34.877	0.005	0.005	0.000	0.000	0.000	0.000
81	B	372	VAL	0	0.039	0.010	36.576	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	373	ARG	1	0.930	0.982	39.373	0.045	0.045	0.000	0.000	0.000	0.000
83	B	374	ARG	1	0.939	0.971	41.742	0.034	0.034	0.000	0.000	0.000	0.000
84	B	375	LEU	0	-0.066	-0.027	41.880	0.000	0.000	0.000	0.000	0.000	0.000
85	B	376	SER	0	0.051	0.036	45.985	0.000	0.000	0.000	0.000	0.000	0.000
86	B	377	ARG	1	0.855	0.912	38.701	0.029	0.029	0.000	0.000	0.000	0.000
87	B	378	THR	0	0.076	0.046	46.493	0.000	0.000	0.000	0.000	0.000	0.000
88	B	379	ILE	0	-0.061	-0.036	41.440	0.000	0.000	0.000	0.000	0.000	0.000
89	B	380	LYS	1	0.942	0.960	43.156	0.010	0.010	0.000	0.000	0.000	0.000
90	B	381	GLY	0	0.034	0.026	46.963	0.001	0.001	0.000	0.000	0.000	0.000
91	B	382	VAL	0	0.015	0.017	48.279	0.000	0.000	0.000	0.000	0.000	0.000
92	B	383	GLU	-1	-0.886	-0.947	48.624	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	384	TYR	0	-0.068	-0.033	44.679	0.000	0.000	0.000	0.000	0.000	0.000
94	B	385	PHE	0	0.042	0.021	46.627	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	386	GLU	-1	-0.792	-0.859	39.254	-0.036	-0.036	0.000	0.000	0.000	0.000
96	B	387	VAL	0	-0.009	-0.008	39.966	0.000	0.000	0.000	0.000	0.000	0.000
97	B	388	ILE	0	-0.052	-0.019	36.084	0.000	0.000	0.000	0.000	0.000	0.000
98	B	389	THR	0	-0.020	-0.047	34.782	0.002	0.002	0.000	0.000	0.000	0.000
99	B	390	PHE	0	-0.034	-0.009	31.711	0.000	0.000	0.000	0.000	0.000	0.000
100	B	391	GLU	-1	-0.765	-0.846	30.453	-0.074	-0.074	0.000	0.000	0.000	0.000
101	B	392	MET	0	0.023	0.028	23.324	0.002	0.002	0.000	0.000	0.000	0.000
102	B	393	GLY	0	0.002	0.005	25.464	0.012	0.012	0.000	0.000	0.000	0.000
103	B	394	GLN	0	0.031	0.021	20.601	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	395	LYS	1	0.862	0.918	19.674	0.118	0.118	0.000	0.000	0.000	0.000
105	B	396	LYS	1	0.875	0.946	15.364	0.044	0.044	0.000	0.000	0.000	0.000
106	B	397	ALA	0	0.030	0.021	13.386	0.019	0.019	0.000	0.000	0.000	0.000
107	B	398	PRO	0	0.005	-0.014	13.143	0.021	0.021	0.000	0.000	0.000	0.000
108	B	399	ASP	-1	-0.794	-0.856	8.423	-0.442	-0.442	0.000	0.000	0.000	0.000
109	B	400	GLY	0	-0.015	-0.007	10.029	-0.023	-0.023	0.000	0.000	0.000	0.000
110	B	401	ARG	1	0.749	0.812	9.621	0.552	0.552	0.000	0.000	0.000	0.000
111	B	402	ILE	0	-0.033	-0.020	12.937	0.066	0.066	0.000	0.000	0.000	0.000
112	B	403	VAL	0	0.037	0.028	14.723	-0.032	-0.032	0.000	0.000	0.000	0.000
113	B	404	GLU	-1	-0.912	-0.966	17.153	-0.187	-0.187	0.000	0.000	0.000	0.000
114	B	405	LEU	0	-0.022	-0.024	19.709	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	406	VAL	0	0.032	0.019	22.545	0.018	0.018	0.000	0.000	0.000	0.000
116	B	407	LYS	1	0.832	0.918	24.555	0.100	0.100	0.000	0.000	0.000	0.000
117	B	408	GLU	-1	-0.827	-0.892	27.699	-0.060	-0.060	0.000	0.000	0.000	0.000
118	B	409	VAL	0	-0.057	-0.030	30.402	0.003	0.003	0.000	0.000	0.000	0.000
119	B	410	SER	0	-0.048	-0.051	32.942	0.001	0.001	0.000	0.000	0.000	0.000
120	B	411	LYS	1	0.845	0.901	34.208	0.063	0.063	0.000	0.000	0.000	0.000
121	B	412	SER	0	0.014	0.003	38.701	0.001	0.001	0.000	0.000	0.000	0.000
122	B	413	TYR	0	-0.050	-0.037	41.692	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	414	PRO	0	0.031	0.016	44.828	0.000	0.000	0.000	0.000	0.000	0.000
124	B	415	ILE	0	0.002	-0.010	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	416	SER	0	-0.016	-0.018	51.203	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	417	GLU	-1	-0.898	-0.935	47.823	-0.025	-0.025	0.000	0.000	0.000	0.000
127	B	418	GLY	0	0.046	0.035	52.186	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	419	PRO	0	-0.050	-0.044	50.109	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	420	GLU	-1	-0.881	-0.916	49.227	-0.032	-0.032	0.000	0.000	0.000	0.000
130	B	421	ARG	1	0.986	0.979	40.726	0.037	0.037	0.000	0.000	0.000	0.000
131	B	422	ALA	0	-0.031	-0.019	44.561	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	423	ASN	0	-0.006	-0.019	44.808	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	424	GLU	-1	-0.824	-0.889	44.002	-0.043	-0.043	0.000	0.000	0.000	0.000
134	B	425	LEU	0	-0.003	0.000	38.308	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	426	VAL	0	-0.023	-0.021	40.981	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	427	GLU	-1	-0.822	-0.892	42.331	-0.056	-0.056	0.000	0.000	0.000	0.000
137	B	428	SER	0	0.047	0.013	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	429	TYR	0	-0.037	-0.037	34.266	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	430	ARG	1	0.904	0.948	38.602	0.049	0.049	0.000	0.000	0.000	0.000
140	B	431	LYS	1	0.841	0.900	40.437	0.052	0.052	0.000	0.000	0.000	0.000
141	B	432	ALA	0	-0.011	0.012	35.789	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	433	SER	0	-0.050	-0.037	34.915	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	434	ASN	0	0.032	0.022	35.816	0.002	0.002	0.000	0.000	0.000	0.000
144	B	435	LYS	1	0.854	0.926	31.462	0.129	0.129	0.000	0.000	0.000	0.000
145	B	436	ALA	0	0.043	0.016	36.263	0.000	0.000	0.000	0.000	0.000	0.000
146	B	437	TYR	0	-0.009	-0.008	31.959	0.001	0.001	0.000	0.000	0.000	0.000
147	B	438	PHE	0	0.008	0.005	28.282	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	439	GLU	-1	-0.799	-0.890	27.639	-0.138	-0.138	0.000	0.000	0.000	0.000
149	B	440	TRP	0	0.001	-0.006	21.199	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	441	THR	0	0.000	-0.026	18.755	0.017	0.017	0.000	0.000	0.000	0.000
151	B	442	ILE	0	-0.028	-0.006	17.695	0.009	0.009	0.000	0.000	0.000	0.000
152	B	443	GLU	-1	-0.706	-0.798	10.715	-0.841	-0.841	0.000	0.000	0.000	0.000
153	B	444	ALA	0	0.011	0.005	14.930	0.059	0.059	0.000	0.000	0.000	0.000
154	B	445	ARG	1	0.846	0.915	7.762	0.944	0.944	0.000	0.000	0.000	0.000
155	B	446	ASP	-1	-0.758	-0.850	14.045	-0.339	-0.339	0.000	0.000	0.000	0.000
156	B	447	LEU	0	-0.029	-0.009	16.328	0.040	0.040	0.000	0.000	0.000	0.000
157	B	448	SER	0	-0.040	-0.026	17.582	0.030	0.030	0.000	0.000	0.000	0.000
158	B	449	LEU	0	-0.027	-0.008	15.960	0.028	0.028	0.000	0.000	0.000	0.000
159	B	450	LEU	0	0.020	0.024	20.475	0.013	0.013	0.000	0.000	0.000	0.000
160	B	451	GLY	0	0.036	0.027	23.712	0.013	0.013	0.000	0.000	0.000	0.000
161	B	452	SER	0	0.008	-0.005	27.280	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	453	HIS	1	0.856	0.885	29.553	0.052	0.052	0.000	0.000	0.000	0.000
163	B	454	VAL	0	0.049	0.037	26.779	0.000	0.000	0.000	0.000	0.000	0.000
164	B	455	ARG	1	0.882	0.937	24.099	0.115	0.115	0.000	0.000	0.000	0.000
165	B	456	LYS	1	0.915	0.955	27.178	0.071	0.071	0.000	0.000	0.000	0.000
166	B	457	ALA	0	-0.033	-0.005	30.497	0.002	0.002	0.000	0.000	0.000	0.000
167	B	458	THR	0	0.029	0.006	24.815	0.002	0.002	0.000	0.000	0.000	0.000
168	B	459	TYR	0	-0.079	-0.019	28.282	0.004	0.004	0.000	0.000	0.000	0.000
169	B	460	GLN	0	0.080	0.045	23.262	-0.020	-0.020	0.000	0.000	0.000	0.000
170	B	461	THR	0	0.009	-0.018	27.005	0.015	0.015	0.000	0.000	0.000	0.000
171	B	462	TYR	0	-0.001	-0.015	28.445	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	463	ALA	0	0.023	0.004	31.008	0.006	0.006	0.000	0.000	0.000	0.000
173	B	464	PRO	0	-0.012	0.009	32.918	0.001	0.001	0.000	0.000	0.000	0.000
174	B	465	ILE	0	0.006	0.005	34.534	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	466	LEU	0	-0.041	-0.029	36.256	0.007	0.007	0.000	0.000	0.000	0.000
176	B	467	TYR	0	-0.012	-0.012	36.243	0.003	0.003	0.000	0.000	0.000	0.000
177	B	468	GLU	-1	-0.859	-0.908	38.159	-0.072	-0.072	0.000	0.000	0.000	0.000
178	B	469	ASN	0	-0.022	0.005	40.832	0.004	0.004	0.000	0.000	0.000	0.000
179	B	470	ASP	-1	-0.869	-0.964	42.613	-0.060	-0.060	0.000	0.000	0.000	0.000
180	B	471	HIS	0	0.032	0.022	45.103	0.003	0.003	0.000	0.000	0.000	0.000
181	B	472	PHE	0	-0.011	-0.008	46.978	0.003	0.003	0.000	0.000	0.000	0.000
182	B	473	PHE	0	0.018	0.005	49.669	0.004	0.004	0.000	0.000	0.000	0.000
183	B	474	ASP	-1	-0.874	-0.935	47.488	-0.057	-0.057	0.000	0.000	0.000	0.000
184	B	475	TYR	0	-0.118	-0.078	50.939	0.002	0.002	0.000	0.000	0.000	0.000
185	B	476	MET	0	-0.023	0.020	52.616	0.002	0.002	0.000	0.000	0.000	0.000
186	B	477	GLN	0	-0.006	-0.002	54.502	0.003	0.003	0.000	0.000	0.000	0.000
187	B	478	LYS	1	0.837	0.927	50.905	0.050	0.050	0.000	0.000	0.000	0.000
188	B	479	SER	0	-0.019	-0.020	56.049	0.002	0.002	0.000	0.000	0.000	0.000
189	B	480	LYS	1	0.880	0.925	58.747	0.034	0.034	0.000	0.000	0.000	0.000
190	B	481	PHE	0	0.084	0.020	57.260	0.001	0.001	0.000	0.000	0.000	0.000
191	B	482	HIS	0	0.028	0.035	61.631	0.000	0.000	0.000	0.000	0.000	0.000
192	B	483	LEU	0	-0.017	0.012	59.297	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	484	THR	0	0.009	-0.006	59.194	0.001	0.001	0.000	0.000	0.000	0.000
194	B	485	ILE	0	-0.020	-0.003	55.701	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	486	GLU	-1	-0.791	-0.895	56.060	-0.042	-0.042	0.000	0.000	0.000	0.000
196	B	487	GLY	0	0.052	0.026	56.568	0.000	0.000	0.000	0.000	0.000	0.000
197	B	488	PRO	0	0.017	-0.019	52.021	0.000	0.000	0.000	0.000	0.000	0.000
198	B	489	LYS	1	0.824	0.911	49.608	0.056	0.056	0.000	0.000	0.000	0.000
199	B	490	VAL	0	0.012	0.008	53.977	0.000	0.000	0.000	0.000	0.000	0.000
200	B	491	LEU	0	0.034	0.017	55.147	0.001	0.001	0.000	0.000	0.000	0.000
201	B	492	ALA	0	0.001	-0.003	51.365	0.000	0.000	0.000	0.000	0.000	0.000
202	B	493	TYR	0	-0.045	-0.051	53.224	0.000	0.000	0.000	0.000	0.000	0.000
203	B	494	LEU	0	0.001	-0.001	55.377	0.001	0.001	0.000	0.000	0.000	0.000
204	B	495	LEU	0	-0.003	-0.001	52.795	0.001	0.001	0.000	0.000	0.000	0.000
205	B	496	GLY	0	0.004	0.004	52.408	0.000	0.000	0.000	0.000	0.000	0.000
206	B	497	LEU	0	-0.018	-0.021	53.352	0.000	0.000	0.000	0.000	0.000	0.000
207	B	498	TRP	0	-0.037	-0.015	53.013	0.000	0.000	0.000	0.000	0.000	0.000
208	B	499	ILE	0	0.001	-0.004	49.933	0.001	0.001	0.000	0.000	0.000	0.000
209	B	500	GLY	0	-0.001	0.002	53.199	0.000	0.000	0.000	0.000	0.000	0.000
210	B	501	ASP	-1	-0.806	-0.859	54.669	-0.032	-0.032	0.000	0.000	0.000	0.000
211	B	502	GLY	0	0.000	0.000	57.797	0.001	0.001	0.000	0.000	0.000	0.000
212	B	503	LEU	0	-0.023	-0.005	57.968	0.000	0.000	0.000	0.000	0.000	0.000
213	B	504	SER	0	0.004	-0.025	55.841	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	505	ASP	-1	-0.816	-0.869	57.204	-0.028	-0.028	0.000	0.000	0.000	0.000
215	B	506	ARG	1	0.819	0.868	60.004	0.027	0.027	0.000	0.000	0.000	0.000
216	B	507	ALA	0	0.010	0.014	60.519	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	508	THR	0	-0.067	-0.042	61.524	0.001	0.001	0.000	0.000	0.000	0.000
218	B	509	PHE	0	-0.008	-0.008	60.174	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	510	SER	0	-0.042	-0.027	61.888	0.002	0.002	0.000	0.000	0.000	0.000
220	B	511	VAL	0	0.026	0.009	62.578	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	512	ASP	-1	-0.794	-0.858	64.239	-0.026	-0.026	0.000	0.000	0.000	0.000
222	B	513	SER	0	-0.026	-0.029	65.982	0.000	0.000	0.000	0.000	0.000	0.000
223	B	514	ARG	1	0.792	0.859	65.798	0.026	0.026	0.000	0.000	0.000	0.000
224	B	515	ASP	-1	-0.859	-0.910	64.138	-0.031	-0.031	0.000	0.000	0.000	0.000
225	B	516	THR	0	-0.014	-0.023	66.908	0.000	0.000	0.000	0.000	0.000	0.000
226	B	517	SER	0	0.029	0.020	64.936	0.000	0.000	0.000	0.000	0.000	0.000
227	B	518	LEU	0	-0.015	-0.001	60.725	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	519	MET	0	0.019	0.001	64.214	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	520	GLU	-1	-0.881	-0.920	67.107	-0.028	-0.028	0.000	0.000	0.000	0.000
230	B	521	ARG	1	0.886	0.958	57.871	0.039	0.039	0.000	0.000	0.000	0.000
231	B	522	VAL	0	-0.011	-0.014	62.093	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	523	THR	0	-0.032	-0.026	64.027	0.000	0.000	0.000	0.000	0.000	0.000
233	B	524	GLU	-1	-0.918	-0.967	63.753	-0.035	-0.035	0.000	0.000	0.000	0.000
234	B	525	TYR	0	-0.040	-0.048	57.670	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	526	ALA	0	0.005	0.011	62.527	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	527	GLU	-1	-0.842	-0.916	64.392	-0.028	-0.028	0.000	0.000	0.000	0.000
237	B	528	LYS	1	0.772	0.873	62.074	0.036	0.036	0.000	0.000	0.000	0.000
238	B	529	LEU	0	-0.074	-0.020	59.226	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	530	ASN	0	-0.069	-0.038	63.336	0.000	0.000	0.000	0.000	0.000	0.000
240	B	531	LEU	0	-0.017	-0.003	62.764	0.001	0.001	0.000	0.000	0.000	0.000
241	B	532	CYS	0	0.031	0.022	66.474	0.000	0.000	0.000	0.000	0.000	0.000
242	B	533	ALA	0	0.013	-0.013	66.941	0.000	0.000	0.000	0.000	0.000	0.000
243	B	534	GLU	-1	-0.785	-0.865	68.922	-0.022	-0.022	0.000	0.000	0.000	0.000
244	B	535	TYR	0	0.000	0.005	70.059	0.000	0.000	0.000	0.000	0.000	0.000
245	B	536	LYS	1	0.937	0.968	70.535	0.022	0.022	0.000	0.000	0.000	0.000
246	B	537	ASP	-1	-0.873	-0.955	72.347	-0.019	-0.019	0.000	0.000	0.000	0.000
247	B	538	ARG	1	0.797	0.873	73.805	0.021	0.021	0.000	0.000	0.000	0.000
248	B	539	LYS	1	0.912	0.942	75.735	0.017	0.017	0.000	0.000	0.000	0.000
249	B	540	GLU	-1	-0.799	-0.848	69.726	-0.023	-0.023	0.000	0.000	0.000	0.000
250	B	541	PRO	0	0.000	-0.011	73.147	0.000	0.000	0.000	0.000	0.000	0.000
251	B	542	GLN	0	-0.034	-0.008	67.002	0.000	0.000	0.000	0.000	0.000	0.000
252	B	543	VAL	0	0.017	0.009	67.772	0.000	0.000	0.000	0.000	0.000	0.000
253	B	544	ALA	0	0.017	0.021	64.549	0.000	0.000	0.000	0.000	0.000	0.000
254	B	545	LYS	1	0.803	0.901	66.504	0.023	0.023	0.000	0.000	0.000	0.000
255	B	546	THR	0	0.017	-0.019	66.697	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	547	VAL	0	-0.032	-0.021	65.467	0.001	0.001	0.000	0.000	0.000	0.000
257	B	548	ASN	0	-0.006	0.011	65.578	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	549	LEU	0	0.045	0.017	62.548	0.000	0.000	0.000	0.000	0.000	0.000
259	B	550	TYR	0	0.004	-0.004	66.235	0.000	0.000	0.000	0.000	0.000	0.000
260	B	551	SER	0	0.038	0.037	65.950	0.001	0.001	0.000	0.000	0.000	0.000
261	B	563	LEU	0	-0.021	-0.007	64.933	0.000	0.000	0.000	0.000	0.000	0.000
262	B	564	ASN	0	0.003	-0.005	62.543	0.000	0.000	0.000	0.000	0.000	0.000
263	B	565	THR	0	0.022	0.009	60.844	0.000	0.000	0.000	0.000	0.000	0.000
264	B	566	GLU	-1	-0.947	-0.966	62.488	-0.027	-0.027	0.000	0.000	0.000	0.000
265	B	567	ASN	0	-0.089	-0.047	63.279	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	568	PRO	0	0.045	0.020	60.786	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	569	LEU	0	0.031	0.008	57.842	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	570	TRP	0	-0.019	0.001	57.848	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	571	ASP	-1	-0.745	-0.889	57.143	-0.034	-0.034	0.000	0.000	0.000	0.000
270	B	572	ALA	0	-0.019	0.025	54.670	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	573	ILE	0	-0.027	-0.011	53.228	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	574	VAL	0	-0.019	-0.015	52.452	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	575	GLY	0	-0.023	-0.005	51.604	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	576	LEU	0	-0.041	-0.016	49.053	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	577	GLY	0	0.018	0.013	47.677	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	578	PHE	0	-0.031	-0.019	47.940	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	579	LEU	0	-0.008	0.006	50.145	0.001	0.001	0.000	0.000	0.000	0.000
278	B	580	LYS	1	0.829	0.894	44.173	0.047	0.047	0.000	0.000	0.000	0.000
279	B	581	ASP	-1	-0.828	-0.906	46.521	-0.043	-0.043	0.000	0.000	0.000	0.000
280	B	582	GLY	0	0.018	0.024	50.073	0.002	0.002	0.000	0.000	0.000	0.000
281	B	583	VAL	0	-0.057	-0.031	48.932	0.001	0.001	0.000	0.000	0.000	0.000
282	B	584	LYS	1	0.824	0.923	50.700	0.035	0.035	0.000	0.000	0.000	0.000
283	B	585	ASN	0	-0.055	-0.033	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	586	ILE	0	0.009	0.015	43.973	0.001	0.001	0.000	0.000	0.000	0.000
285	B	587	PRO	0	-0.007	0.012	43.688	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	588	SER	0	0.015	0.001	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	589	PHE	0	0.037	0.016	40.036	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	590	LEU	0	0.032	0.026	41.763	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	591	SER	0	-0.032	-0.048	38.742	0.001	0.001	0.000	0.000	0.000	0.000
290	B	592	THR	0	-0.014	-0.012	36.742	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	593	ASP	-1	-0.759	-0.857	39.877	-0.065	-0.065	0.000	0.000	0.000	0.000
292	B	594	ASN	0	0.064	0.027	43.107	0.000	0.000	0.000	0.000	0.000	0.000
293	B	595	ILE	0	0.005	-0.013	41.307	0.003	0.003	0.000	0.000	0.000	0.000
294	B	596	GLY	0	0.012	0.005	45.035	0.002	0.002	0.000	0.000	0.000	0.000
295	B	597	THR	0	-0.014	0.000	47.561	0.004	0.004	0.000	0.000	0.000	0.000
296	B	598	ARG	1	0.808	0.903	39.714	0.086	0.086	0.000	0.000	0.000	0.000
297	B	599	GLU	-1	-0.729	-0.829	46.530	-0.062	-0.062	0.000	0.000	0.000	0.000
298	B	600	THR	0	-0.004	-0.022	48.538	0.003	0.003	0.000	0.000	0.000	0.000
299	B	601	PHE	0	0.029	0.021	48.016	0.002	0.002	0.000	0.000	0.000	0.000
300	B	602	LEU	0	-0.022	-0.021	45.144	0.002	0.002	0.000	0.000	0.000	0.000
301	B	603	ALA	0	0.000	-0.007	49.723	0.002	0.002	0.000	0.000	0.000	0.000
302	B	604	GLY	0	0.055	0.031	53.008	0.002	0.002	0.000	0.000	0.000	0.000
303	B	605	LEU	0	-0.047	-0.025	49.260	0.001	0.001	0.000	0.000	0.000	0.000
304	B	606	ILE	0	-0.035	-0.027	49.759	0.001	0.001	0.000	0.000	0.000	0.000
305	B	607	ASP	-1	-0.690	-0.822	53.593	-0.038	-0.038	0.000	0.000	0.000	0.000
306	B	608	SER	0	-0.010	-0.014	55.954	0.002	0.002	0.000	0.000	0.000	0.000
307	B	609	ASP	-1	-0.916	-0.956	54.738	-0.035	-0.035	0.000	0.000	0.000	0.000
308	B	610	GLY	0	0.026	-0.004	53.605	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	611	TYR	0	-0.057	-0.034	52.984	0.002	0.002	0.000	0.000	0.000	0.000
310	B	612	VAL	0	-0.005	-0.005	53.072	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	613	THR	0	-0.038	-0.020	51.959	0.002	0.002	0.000	0.000	0.000	0.000
312	B	614	ASP	-1	-0.772	-0.879	52.552	-0.042	-0.042	0.000	0.000	0.000	0.000
313	B	615	GLU	-1	-0.934	-0.944	53.656	-0.035	-0.035	0.000	0.000	0.000	0.000
314	B	616	HIS	0	-0.054	-0.035	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	617	GLY	0	-0.008	0.004	48.842	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	618	ILE	0	-0.051	-0.017	48.933	0.001	0.001	0.000	0.000	0.000	0.000
317	B	619	LYS	1	0.883	0.949	46.997	0.043	0.043	0.000	0.000	0.000	0.000
318	B	620	ALA	0	0.027	0.016	48.493	0.003	0.003	0.000	0.000	0.000	0.000
319	B	621	THR	0	-0.032	-0.025	48.457	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	622	ILE	0	0.024	0.019	48.303	0.001	0.001	0.000	0.000	0.000	0.000
321	B	623	LYS	1	0.801	0.905	49.470	0.035	0.035	0.000	0.000	0.000	0.000
322	B	624	THR	0	0.066	0.024	47.734	0.000	0.000	0.000	0.000	0.000	0.000
323	B	625	ILE	0	0.012	0.002	50.278	0.000	0.000	0.000	0.000	0.000	0.000
324	B	626	HIS	0	0.018	0.007	48.768	0.001	0.001	0.000	0.000	0.000	0.000
325	B	627	THR	0	-0.029	-0.031	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	628	SER	0	0.035	0.002	43.703	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	629	VAL	0	-0.005	0.006	44.683	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	630	ARG	1	0.825	0.884	40.786	0.051	0.051	0.000	0.000	0.000	0.000
329	B	631	ASP	-1	-0.810	-0.874	39.378	-0.061	-0.061	0.000	0.000	0.000	0.000
330	B	632	GLY	0	0.039	0.016	39.967	-0.005	-0.005	0.000	0.000	0.000	0.000
331	B	633	LEU	0	0.040	0.023	41.786	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	634	VAL	0	-0.019	-0.016	37.852	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	635	SER	0	-0.021	0.011	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	636	LEU	0	0.067	0.038	38.615	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	637	ALA	0	0.036	0.026	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	638	ARG	1	0.833	0.907	34.716	0.086	0.086	0.000	0.000	0.000	0.000
337	B	639	SER	0	-0.032	-0.003	37.439	-0.005	-0.005	0.000	0.000	0.000	0.000
338	B	640	LEU	0	0.028	0.013	38.488	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	641	GLY	0	0.021	0.010	38.300	0.001	0.001	0.000	0.000	0.000	0.000
340	B	642	LEU	0	-0.031	0.005	39.388	0.001	0.001	0.000	0.000	0.000	0.000
341	B	643	VAL	0	-0.004	0.005	38.372	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	644	VAL	0	-0.012	-0.012	38.974	0.004	0.004	0.000	0.000	0.000	0.000
343	B	645	SER	0	-0.010	0.008	38.872	-0.004	-0.004	0.000	0.000	0.000	0.000
344	B	646	VAL	0	-0.033	-0.021	40.837	0.002	0.002	0.000	0.000	0.000	0.000
345	B	647	ASN	0	-0.027	-0.006	42.587	0.000	0.000	0.000	0.000	0.000	0.000
346	B	648	ALA	0	0.010	-0.004	45.201	0.000	0.000	0.000	0.000	0.000	0.000
347	B	649	GLU	-1	-0.792	-0.852	47.015	-0.034	-0.034	0.000	0.000	0.000	0.000
348	B	650	PRO	0	0.012	-0.005	50.027	0.000	0.000	0.000	0.000	0.000	0.000
349	B	660	HIS	0	0.016	-0.005	56.743	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	661	LYS	1	0.932	0.995	51.758	0.032	0.032	0.000	0.000	0.000	0.000
351	B	662	ILE	0	-0.020	-0.009	47.665	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	663	SER	0	-0.039	-0.034	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	664	TYR	0	0.023	-0.009	44.817	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	665	ALA	0	0.030	0.018	47.564	0.000	0.000	0.000	0.000	0.000	0.000
355	B	666	ILE	0	-0.018	-0.003	43.507	-0.002	-0.002	0.000	0.000	0.000	0.000
356	B	667	TYR	0	0.013	0.003	44.653	0.002	0.002	0.000	0.000	0.000	0.000
357	B	668	MET	0	0.025	0.003	43.760	-0.005	-0.005	0.000	0.000	0.000	0.000
358	B	669	SER	0	0.021	0.008	43.407	0.003	0.003	0.000	0.000	0.000	0.000
359	B	670	GLY	0	0.042	0.007	42.998	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	671	GLY	0	0.039	0.027	43.879	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	672	ASP	-1	-0.810	-0.922	46.614	-0.058	-0.058	0.000	0.000	0.000	0.000
362	B	673	VAL	0	-0.019	-0.009	42.103	0.001	0.001	0.000	0.000	0.000	0.000
363	B	674	LEU	0	-0.024	-0.003	45.506	0.000	0.000	0.000	0.000	0.000	0.000
364	B	675	LEU	0	0.026	0.022	47.798	0.002	0.002	0.000	0.000	0.000	0.000
365	B	676	ASN	0	-0.035	-0.020	47.855	0.004	0.004	0.000	0.000	0.000	0.000
366	B	677	VAL	0	-0.024	0.005	47.484	0.000	0.000	0.000	0.000	0.000	0.000
367	B	678	LEU	0	0.037	-0.004	50.525	0.002	0.002	0.000	0.000	0.000	0.000
368	B	679	SER	0	-0.042	-0.024	53.200	0.002	0.002	0.000	0.000	0.000	0.000
369	B	680	LYS	1	0.819	0.890	49.989	0.057	0.057	0.000	0.000	0.000	0.000
370	B	681	CYS	0	-0.087	-0.008	54.795	0.000	0.000	0.000	0.000	0.000	0.000
371	B	682	ALA	0	-0.028	-0.025	56.798	0.000	0.000	0.000	0.000	0.000	0.000
372	B	683	GLY	0	0.012	0.019	59.809	0.001	0.001	0.000	0.000	0.000	0.000
373	B	684	SER	0	0.010	-0.003	60.976	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	685	LYS	1	0.855	0.913	61.082	0.030	0.030	0.000	0.000	0.000	0.000
375	B	686	LYS	1	0.755	0.902	56.902	0.036	0.036	0.000	0.000	0.000	0.000
376	B	687	PHE	0	0.019	0.018	56.368	-0.002	-0.002	0.000	0.000	0.000	0.000
377	B	688	ARG	1	0.755	0.833	54.720	0.040	0.040	0.000	0.000	0.000	0.000
378	B	689	PRO	0	0.019	0.004	56.422	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	690	ALA	0	0.037	0.014	53.984	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	691	PRO	0	-0.042	-0.019	49.835	0.001	0.001	0.000	0.000	0.000	0.000
381	B	692	ALA	0	-0.002	0.014	51.953	0.001	0.001	0.000	0.000	0.000	0.000
382	B	693	ALA	0	-0.015	-0.006	50.403	0.001	0.001	0.000	0.000	0.000	0.000
383	B	694	ALA	0	0.000	0.004	47.916	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	695	PHE	0	-0.003	0.003	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
385	B	696	ALA	0	0.018	0.007	40.194	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	697	ARG	1	0.805	0.890	39.812	0.077	0.077	0.000	0.000	0.000	0.000
387	B	698	GLU	-1	-0.867	-0.923	37.009	-0.092	-0.092	0.000	0.000	0.000	0.000
388	B	699	CYS	0	-0.032	-0.006	31.992	0.000	0.000	0.000	0.000	0.000	0.000
389	B	700	ARG	1	0.813	0.915	34.140	0.089	0.089	0.000	0.000	0.000	0.000
390	B	701	GLY	0	0.037	0.006	31.721	-0.009	-0.009	0.000	0.000	0.000	0.000
391	B	702	PHE	0	-0.010	-0.014	26.745	0.010	0.010	0.000	0.000	0.000	0.000
392	B	703	TYR	0	-0.010	-0.010	29.691	-0.005	-0.005	0.000	0.000	0.000	0.000
393	B	704	PHE	0	-0.011	0.004	22.915	0.003	0.003	0.000	0.000	0.000	0.000
394	B	705	GLU	-1	-0.870	-0.915	26.281	-0.071	-0.071	0.000	0.000	0.000	0.000
395	B	706	LEU	0	-0.001	-0.012	18.440	-0.009	-0.009	0.000	0.000	0.000	0.000
396	B	707	GLN	0	-0.015	0.006	22.302	0.012	0.012	0.000	0.000	0.000	0.000
397	B	708	GLU	-1	-0.840	-0.897	16.503	-0.093	-0.093	0.000	0.000	0.000	0.000
398	B	709	LEU	0	-0.047	-0.019	17.560	0.020	0.020	0.000	0.000	0.000	0.000
399	B	710	LYS	1	0.844	0.900	16.545	0.049	0.049	0.000	0.000	0.000	0.000
400	B	711	GLU	-1	-0.855	-0.911	10.646	-0.026	-0.026	0.000	0.000	0.000	0.000
401	B	712	ASP	-1	-0.825	-0.920	13.229	-0.041	-0.041	0.000	0.000	0.000	0.000
402	B	713	ASP	-1	-0.835	-0.900	12.977	-0.207	-0.207	0.000	0.000	0.000	0.000
403	B	714	TYR	0	-0.060	-0.026	7.208	0.054	0.054	0.000	0.000	0.000	0.000
404	B	715	TYR	0	-0.041	-0.042	14.079	-0.012	-0.012	0.000	0.000	0.000	0.000
405	B	716	GLY	0	0.064	0.022	15.622	0.001	0.001	0.000	0.000	0.000	0.000
406	B	717	ILE	0	0.008	-0.002	16.552	0.023	0.023	0.000	0.000	0.000	0.000
407	B	718	THR	0	-0.051	-0.035	14.900	-0.016	-0.016	0.000	0.000	0.000	0.000
408	B	719	LEU	0	-0.011	-0.019	17.495	0.037	0.037	0.000	0.000	0.000	0.000
409	B	720	SER	0	-0.004	-0.029	19.597	-0.032	-0.032	0.000	0.000	0.000	0.000
410	B	721	ASP	-1	-0.889	-0.937	17.835	-0.393	-0.393	0.000	0.000	0.000	0.000
411	B	722	ASP	-1	-0.898	-0.906	20.836	-0.205	-0.205	0.000	0.000	0.000	0.000
412	B	723	SER	0	-0.040	-0.024	23.106	0.015	0.015	0.000	0.000	0.000	0.000
413	B	724	ASP	-1	-0.834	-0.907	24.749	-0.210	-0.210	0.000	0.000	0.000	0.000
414	B	725	HIS	0	-0.049	-0.034	20.525	-0.019	-0.019	0.000	0.000	0.000	0.000
415	B	726	GLN	0	-0.013	-0.006	21.595	-0.007	-0.007	0.000	0.000	0.000	0.000
416	B	727	PHE	0	0.024	0.013	20.423	0.015	0.015	0.000	0.000	0.000	0.000
417	B	728	LEU	0	-0.030	-0.001	25.596	-0.003	-0.003	0.000	0.000	0.000	0.000
418	B	729	LEU	0	0.041	0.017	22.880	0.000	0.000	0.000	0.000	0.000	0.000
419	B	730	ALA	0	0.004	0.000	26.883	0.011	0.011	0.000	0.000	0.000	0.000
420	B	731	ASN	0	-0.062	-0.036	27.811	0.003	0.003	0.000	0.000	0.000	0.000
421	B	732	GLN	0	-0.033	-0.058	30.590	0.008	0.008	0.000	0.000	0.000	0.000
422	B	733	VAL	0	-0.037	-0.014	25.420	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	734	VAL	0	0.000	0.003	25.697	-0.007	-0.007	0.000	0.000	0.000	0.000
424	B	735	VAL	0	-0.041	-0.018	21.246	-0.008	-0.008	0.000	0.000	0.000	0.000
425	B	736	HIS	1	0.862	0.915	16.533	0.473	0.473	0.000	0.000	0.000	0.000
426	B	737	SER	0	0.045	0.029	18.560	-0.014	-0.014	0.000	0.000	0.000	0.000
427	B	738	SER	0	0.004	0.008	14.573	-0.014	-0.014	0.000	0.000	0.000	0.000
428	B	739	GLY	0	0.033	0.036	13.776	0.006	0.006	0.000	0.000	0.000	0.000
429	B	740	GLU	-1	-0.827	-0.924	7.780	-1.009	-1.009	0.000	0.000	0.000	0.000
430	B	741	ARG	1	0.798	0.880	6.615	1.335	1.335	0.000	0.000	0.000	0.000

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