FMO DATABASE

FMODB ID: 94N22

Calculation Name: 4BUG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BUG

Chain ID: B

ChEMBL ID:

UniProt ID: Q8GRA2

Base Structure: X-ray

Registration Date: 2023-06-21

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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7255116.3958
FMO2-HF: Nuclear repulsion	7088306.39301
FMO2-HF: Total energy	-166810.00279
FMO2-MP2: Total energy	-167306.657388

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:291:THR)

Summations of interaction energy for fragment #1(B:291:THR)

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.
-22.781	-16.527	14.609	-8.189	-12.676	-0.044

Interaction energy analysis for fragmet #1(B:291:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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	293	VAL	0	-0.029	-0.006	2.913	-3.024	-0.432	0.275	-1.263	-1.603	-0.006
4	B	294	LEU	0	0.002	-0.003	5.107	0.557	0.586	-0.001	-0.002	-0.026	0.000
5	B	295	ILE	0	-0.026	0.000	8.880	0.020	0.020	0.000	0.000	0.000	0.000
6	B	296	ARG	1	0.781	0.878	11.320	0.514	0.514	0.000	0.000	0.000	0.000
7	B	297	LYS	1	0.796	0.881	14.345	0.341	0.341	0.000	0.000	0.000	0.000
8	B	298	TYR	0	0.002	-0.014	15.653	0.036	0.036	0.000	0.000	0.000	0.000
9	B	299	ALA	0	0.007	-0.001	20.333	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	300	ILE	0	-0.010	-0.011	23.166	0.009	0.009	0.000	0.000	0.000	0.000
11	B	301	GLY	0	-0.011	-0.001	24.823	0.010	0.010	0.000	0.000	0.000	0.000
12	B	302	ASP	-1	-0.861	-0.891	25.818	-0.119	-0.119	0.000	0.000	0.000	0.000
13	B	303	TYR	0	0.015	-0.025	20.900	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	304	SER	0	-0.056	-0.035	22.909	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	305	LYS	1	0.839	0.895	22.604	0.197	0.197	0.000	0.000	0.000	0.000
16	B	306	LEU	0	0.029	0.032	16.269	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	307	LEU	0	-0.075	-0.032	20.656	0.028	0.028	0.000	0.000	0.000	0.000
18	B	308	GLU	-1	-0.876	-0.911	21.481	-0.231	-0.231	0.000	0.000	0.000	0.000
19	B	309	GLY	0	-0.009	-0.003	22.722	0.017	0.017	0.000	0.000	0.000	0.000
20	B	310	ALA	0	-0.017	0.000	20.795	0.013	0.013	0.000	0.000	0.000	0.000
21	B	311	THR	0	-0.024	-0.018	21.091	-0.033	-0.033	0.000	0.000	0.000	0.000
22	B	312	LEU	0	-0.005	-0.007	16.177	0.000	0.000	0.000	0.000	0.000	0.000
23	B	313	GLN	0	-0.003	-0.010	16.968	0.056	0.056	0.000	0.000	0.000	0.000
24	B	314	LEU	0	-0.008	0.009	8.971	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	315	THR	0	0.011	-0.010	13.570	0.039	0.039	0.000	0.000	0.000	0.000
26	B	316	GLY	0	0.080	0.030	11.380	-0.134	-0.134	0.000	0.000	0.000	0.000
27	B	317	ASP	-1	-0.798	-0.874	11.985	-0.779	-0.779	0.000	0.000	0.000	0.000
28	B	318	ASN	0	-0.063	-0.015	12.820	0.126	0.126	0.000	0.000	0.000	0.000
29	B	319	VAL	0	0.040	0.023	9.935	-0.066	-0.066	0.000	0.000	0.000	0.000
30	B	320	ASN	0	-0.064	-0.040	12.521	0.012	0.012	0.000	0.000	0.000	0.000
31	B	321	SER	0	-0.036	-0.017	10.531	0.004	0.004	0.000	0.000	0.000	0.000
32	B	322	PHE	0	-0.006	-0.007	8.426	0.039	0.039	0.000	0.000	0.000	0.000
33	B	323	GLN	0	-0.010	0.004	10.996	0.107	0.107	0.000	0.000	0.000	0.000
34	B	324	ALA	0	0.042	0.027	13.010	-0.095	-0.095	0.000	0.000	0.000	0.000
35	B	325	ARG	1	0.866	0.931	9.867	1.135	1.135	0.000	0.000	0.000	0.000
36	B	326	VAL	0	0.015	-0.002	16.041	-0.046	-0.046	0.000	0.000	0.000	0.000
37	B	327	PHE	0	0.004	0.003	14.089	0.005	0.005	0.000	0.000	0.000	0.000
38	B	328	SER	0	0.011	0.005	18.753	0.027	0.027	0.000	0.000	0.000	0.000
39	B	329	SER	0	-0.041	-0.037	17.940	-0.023	-0.023	0.000	0.000	0.000	0.000
40	B	330	ASN	0	-0.019	-0.026	16.706	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	331	ASP	-1	-0.801	-0.911	19.137	-0.246	-0.246	0.000	0.000	0.000	0.000
42	B	332	ILE	0	-0.025	-0.009	16.105	0.010	0.010	0.000	0.000	0.000	0.000
43	B	333	GLY	0	0.021	0.008	13.746	-0.030	-0.030	0.000	0.000	0.000	0.000
44	B	334	GLU	-1	-0.909	-0.945	12.525	-0.568	-0.568	0.000	0.000	0.000	0.000
45	B	335	ARG	1	0.829	0.893	7.116	-0.070	-0.070	0.000	0.000	0.000	0.000
46	B	336	ILE	0	-0.040	-0.024	7.321	0.218	0.218	0.000	0.000	0.000	0.000
47	B	337	GLU	-1	-0.772	-0.836	4.278	-0.199	0.016	-0.001	-0.051	-0.163	0.000
48	B	338	LEU	0	-0.044	-0.022	2.789	0.565	1.802	0.074	-0.365	-0.946	0.000
49	B	339	SER	0	0.026	0.009	1.922	-10.149	-11.757	8.115	-3.674	-2.834	-0.039
50	B	340	ASP	-1	-0.849	-0.918	4.410	-2.141	-1.853	-0.001	-0.024	-0.263	0.000
51	B	341	GLY	0	-0.016	-0.006	5.093	0.491	0.519	-0.001	0.000	-0.027	0.000
52	B	342	THR	0	-0.056	-0.039	7.869	-0.138	-0.138	0.000	0.000	0.000	0.000
53	B	343	TYR	0	-0.034	-0.049	6.202	0.166	0.166	0.000	0.000	0.000	0.000
54	B	344	THR	0	-0.048	-0.023	10.583	0.202	0.202	0.000	0.000	0.000	0.000
55	B	345	LEU	0	0.015	0.027	12.720	-0.017	-0.017	0.000	0.000	0.000	0.000
56	B	346	THR	0	-0.021	-0.020	14.172	0.099	0.099	0.000	0.000	0.000	0.000
57	B	347	GLU	-1	-0.727	-0.856	17.951	-0.369	-0.369	0.000	0.000	0.000	0.000
58	B	348	LEU	0	-0.073	-0.032	20.812	0.029	0.029	0.000	0.000	0.000	0.000
59	B	349	ASN	0	-0.025	-0.020	23.614	0.021	0.021	0.000	0.000	0.000	0.000
60	B	350	SER	0	0.063	0.034	24.425	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	351	PRO	0	-0.012	-0.006	24.422	0.014	0.014	0.000	0.000	0.000	0.000
62	B	352	ALA	0	0.014	0.000	27.590	0.004	0.004	0.000	0.000	0.000	0.000
63	B	353	GLY	0	0.001	-0.002	31.093	0.004	0.004	0.000	0.000	0.000	0.000
64	B	354	TYR	0	-0.030	-0.029	26.717	0.013	0.013	0.000	0.000	0.000	0.000
65	B	355	SER	0	0.014	0.032	28.066	0.002	0.002	0.000	0.000	0.000	0.000
66	B	356	ILE	0	-0.033	-0.020	23.664	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	357	ALA	0	-0.040	-0.023	20.660	0.017	0.017	0.000	0.000	0.000	0.000
68	B	358	GLU	-1	-0.847	-0.914	21.388	-0.298	-0.298	0.000	0.000	0.000	0.000
69	B	359	PRO	0	-0.049	-0.032	18.136	-0.031	-0.031	0.000	0.000	0.000	0.000
70	B	360	ILE	0	0.009	0.011	12.753	0.025	0.025	0.000	0.000	0.000	0.000
71	B	361	THR	0	0.005	-0.010	13.443	-0.103	-0.103	0.000	0.000	0.000	0.000
72	B	362	PHE	0	-0.049	-0.029	6.178	0.091	0.091	0.000	0.000	0.000	0.000
73	B	363	LYS	1	0.858	0.928	8.166	0.044	0.044	0.000	0.000	0.000	0.000
74	B	364	VAL	0	-0.009	0.008	2.285	-0.650	-0.370	3.351	-1.322	-2.310	0.001
75	B	365	GLU	-1	-0.847	-0.932	4.071	-0.479	-0.341	-0.001	-0.019	-0.118	0.000
76	B	366	ALA	0	-0.006	-0.009	5.102	0.957	0.957	0.000	0.000	0.000	0.000
77	B	367	GLY	0	-0.014	0.006	2.585	-2.464	-1.152	1.755	-1.395	-1.672	0.013
78	B	368	LYS	1	0.812	0.900	2.967	-4.708	-4.285	0.713	0.463	-1.599	-0.007
79	B	369	VAL	0	0.017	0.014	3.003	-1.505	-0.378	0.333	-0.523	-0.937	-0.006
80	B	370	TYR	0	0.004	0.005	4.679	0.162	0.228	-0.001	-0.006	-0.059	0.000
81	B	371	THR	0	0.006	-0.011	8.367	-0.196	-0.196	0.000	0.000	0.000	0.000
82	B	372	ILE	0	0.019	0.002	11.589	0.086	0.086	0.000	0.000	0.000	0.000
83	B	373	ILE	0	-0.002	0.011	15.031	0.028	0.028	0.000	0.000	0.000	0.000
84	B	374	ASP	-1	-0.820	-0.927	17.052	-0.164	-0.164	0.000	0.000	0.000	0.000
85	B	375	GLY	0	-0.018	0.006	18.839	0.030	0.030	0.000	0.000	0.000	0.000
86	B	376	LYS	1	0.847	0.916	18.021	0.096	0.096	0.000	0.000	0.000	0.000
87	B	377	GLN	0	-0.027	-0.006	12.578	0.021	0.021	0.000	0.000	0.000	0.000
88	B	378	ILE	0	-0.029	0.000	12.890	0.057	0.057	0.000	0.000	0.000	0.000
89	B	379	GLU	-1	-0.788	-0.887	7.853	0.382	0.382	0.000	0.000	0.000	0.000
90	B	380	ASN	0	-0.050	-0.040	7.595	0.073	0.073	0.000	0.000	0.000	0.000
91	B	381	PRO	0	-0.028	-0.011	9.692	0.069	0.069	0.000	0.000	0.000	0.000
92	B	382	ASN	0	-0.027	-0.020	11.085	0.106	0.106	0.000	0.000	0.000	0.000
93	B	383	LYS	1	0.831	0.912	6.458	-0.078	-0.078	0.000	0.000	0.000	0.000
94	B	384	GLU	-1	-0.748	-0.851	10.789	-0.283	-0.283	0.000	0.000	0.000	0.000
95	B	385	ILE	0	0.015	0.029	11.562	-0.026	-0.026	0.000	0.000	0.000	0.000
96	B	386	VAL	0	-0.004	-0.010	10.582	-0.066	-0.066	0.000	0.000	0.000	0.000
97	B	387	GLU	-1	-0.933	-0.957	12.980	-0.077	-0.077	0.000	0.000	0.000	0.000
98	B	388	PRO	0	-0.018	0.001	16.050	0.027	0.027	0.000	0.000	0.000	0.000
99	B	389	TYR	0	-0.031	-0.055	18.188	0.002	0.002	0.000	0.000	0.000	0.000
100	B	390	SER	0	0.013	0.016	19.254	0.019	0.019	0.000	0.000	0.000	0.000
101	B	391	VAL	0	-0.021	-0.008	19.934	0.018	0.018	0.000	0.000	0.000	0.000
102	B	392	GLU	-1	-0.807	-0.898	22.768	0.006	0.006	0.000	0.000	0.000	0.000
103	B	393	ALA	0	-0.010	-0.016	26.486	0.010	0.010	0.000	0.000	0.000	0.000
104	B	394	TYR	0	-0.016	-0.016	28.471	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	395	ASN	0	-0.021	-0.024	32.282	0.005	0.005	0.000	0.000	0.000	0.000
106	B	396	ASP	-1	-0.877	-0.961	35.488	0.024	0.024	0.000	0.000	0.000	0.000
107	B	397	PHE	0	-0.029	-0.019	37.632	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	398	GLU	-1	-0.940	-0.962	40.966	0.017	0.017	0.000	0.000	0.000	0.000
109	B	399	GLU	-1	-0.810	-0.864	38.247	0.031	0.031	0.000	0.000	0.000	0.000
110	B	400	PHE	0	0.008	-0.012	41.892	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	401	SER	0	-0.052	-0.034	43.768	0.002	0.002	0.000	0.000	0.000	0.000
112	B	402	VAL	0	0.006	0.016	45.074	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	403	LEU	0	-0.029	0.003	43.000	0.002	0.002	0.000	0.000	0.000	0.000
114	B	404	THR	0	-0.100	-0.077	46.847	0.002	0.002	0.000	0.000	0.000	0.000
115	B	405	THR	0	-0.111	-0.088	50.696	0.001	0.001	0.000	0.000	0.000	0.000
116	B	406	GLN	0	-0.017	-0.016	48.546	0.000	0.000	0.000	0.000	0.000	0.000
117	B	407	ASN	0	0.035	0.015	44.309	0.002	0.002	0.000	0.000	0.000	0.000
118	B	408	TYR	0	0.020	0.006	36.788	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	409	ALA	0	-0.035	-0.027	41.764	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	410	LYS	1	0.925	0.988	37.210	0.004	0.004	0.000	0.000	0.000	0.000
121	B	411	PHE	0	-0.048	-0.006	36.581	0.002	0.002	0.000	0.000	0.000	0.000
122	B	412	TYR	0	-0.019	-0.017	31.851	0.002	0.002	0.000	0.000	0.000	0.000
123	B	413	TYR	0	-0.039	-0.046	30.500	0.008	0.008	0.000	0.000	0.000	0.000
124	B	414	ALA	0	0.024	0.010	25.315	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	415	LYS	1	0.787	0.883	26.420	-0.026	-0.026	0.000	0.000	0.000	0.000
126	B	416	ASN	0	0.014	0.006	22.755	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	417	LYS	1	0.925	0.950	16.642	-0.186	-0.186	0.000	0.000	0.000	0.000
128	B	418	ASN	0	-0.027	0.006	22.052	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	419	GLY	0	0.017	0.013	24.248	0.000	0.000	0.000	0.000	0.000	0.000
130	B	420	SER	0	-0.062	-0.038	25.949	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	421	SER	0	0.030	0.008	27.121	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	422	GLN	0	-0.017	-0.011	22.780	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	423	VAL	0	0.030	0.017	28.134	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	424	VAL	0	-0.043	0.005	26.490	0.003	0.003	0.000	0.000	0.000	0.000
135	B	425	TYR	0	-0.016	-0.043	28.845	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	426	ALA	0	-0.038	-0.007	29.157	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	427	PHE	0	0.029	-0.011	26.120	0.004	0.004	0.000	0.000	0.000	0.000
138	B	428	ASN	0	0.021	-0.003	29.310	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	429	ALA	0	-0.038	-0.019	32.395	0.004	0.004	0.000	0.000	0.000	0.000
140	B	430	ASP	-1	-0.914	-0.943	36.084	-0.036	-0.036	0.000	0.000	0.000	0.000
141	B	431	LEU	0	-0.070	-0.025	31.575	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	432	LYS	1	0.857	0.927	34.537	0.049	0.049	0.000	0.000	0.000	0.000
143	B	433	SER	0	0.056	0.033	33.541	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	434	PRO	0	-0.028	-0.018	30.583	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	435	PRO	0	-0.014	0.015	31.214	0.003	0.003	0.000	0.000	0.000	0.000
146	B	436	ASP	-1	-0.817	-0.907	34.362	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	437	SER	0	-0.025	-0.020	35.376	0.001	0.001	0.000	0.000	0.000	0.000
148	B	438	GLU	-1	-0.894	-0.950	37.524	0.006	0.006	0.000	0.000	0.000	0.000
149	B	439	ASP	-1	-0.762	-0.842	36.930	0.024	0.024	0.000	0.000	0.000	0.000
150	B	440	GLY	0	0.046	0.034	36.649	0.006	0.006	0.000	0.000	0.000	0.000
151	B	441	GLY	0	0.012	0.009	32.855	0.006	0.006	0.000	0.000	0.000	0.000
152	B	442	LYS	1	0.710	0.825	32.119	-0.037	-0.037	0.000	0.000	0.000	0.000
153	B	443	THR	0	-0.055	-0.041	34.025	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	444	MET	0	0.005	0.017	30.541	0.003	0.003	0.000	0.000	0.000	0.000
155	B	445	THR	0	-0.014	-0.009	34.938	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	446	PRO	0	-0.037	-0.010	34.557	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	447	ASP	-1	-0.752	-0.835	34.434	-0.046	-0.046	0.000	0.000	0.000	0.000
158	B	448	PHE	0	-0.040	-0.034	36.151	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	449	THR	0	-0.111	-0.077	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	450	THR	0	0.009	0.005	31.741	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	451	GLY	0	0.009	0.025	32.231	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	452	GLU	-1	-0.859	-0.929	29.859	-0.014	-0.014	0.000	0.000	0.000	0.000
163	B	453	VAL	0	-0.019	0.011	29.470	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	454	LYS	1	0.821	0.907	25.172	0.020	0.020	0.000	0.000	0.000	0.000
165	B	455	TYR	0	0.029	-0.007	23.102	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	456	THR	0	-0.008	0.007	17.210	0.008	0.008	0.000	0.000	0.000	0.000
167	B	457	HIS	0	-0.067	-0.033	17.166	-0.011	-0.011	0.000	0.000	0.000	0.000
168	B	458	ILE	0	-0.010	-0.015	15.426	-0.032	-0.032	0.000	0.000	0.000	0.000
169	B	459	ALA	0	0.039	0.013	14.002	0.043	0.043	0.000	0.000	0.000	0.000
170	B	460	GLY	0	0.002	0.014	16.009	-0.030	-0.030	0.000	0.000	0.000	0.000
171	B	461	ARG	1	0.816	0.870	11.748	-0.020	-0.020	0.000	0.000	0.000	0.000
172	B	462	ASP	-1	-0.864	-0.935	18.257	-0.209	-0.209	0.000	0.000	0.000	0.000
173	B	463	LEU	0	0.023	0.012	19.936	-0.011	-0.011	0.000	0.000	0.000	0.000
174	B	464	PHE	0	0.013	0.011	22.480	0.002	0.002	0.000	0.000	0.000	0.000
175	B	465	LYS	1	0.811	0.915	18.499	0.240	0.240	0.000	0.000	0.000	0.000
176	B	466	TYR	0	0.024	0.026	18.964	-0.013	-0.013	0.000	0.000	0.000	0.000
177	B	467	THR	0	-0.054	-0.013	25.865	0.012	0.012	0.000	0.000	0.000	0.000
178	B	468	VAL	0	0.003	0.004	29.250	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	469	LYS	1	0.889	0.950	32.563	0.045	0.045	0.000	0.000	0.000	0.000
180	B	470	PRO	0	0.041	0.042	30.929	0.007	0.007	0.000	0.000	0.000	0.000
181	B	471	ARG	1	0.759	0.874	33.120	0.026	0.026	0.000	0.000	0.000	0.000
182	B	472	ASP	-1	-0.837	-0.906	30.841	-0.033	-0.033	0.000	0.000	0.000	0.000
183	B	473	THR	0	0.004	-0.026	31.450	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	474	ASP	-1	-0.840	-0.897	26.755	-0.073	-0.073	0.000	0.000	0.000	0.000
185	B	475	PRO	0	0.013	0.007	23.173	0.009	0.009	0.000	0.000	0.000	0.000
186	B	476	ASP	-1	-0.889	-0.939	21.334	-0.064	-0.064	0.000	0.000	0.000	0.000
187	B	477	THR	0	-0.077	-0.069	24.025	0.016	0.016	0.000	0.000	0.000	0.000
188	B	478	PHE	0	-0.017	-0.005	25.655	0.007	0.007	0.000	0.000	0.000	0.000
189	B	479	LEU	0	-0.035	-0.018	20.368	0.007	0.007	0.000	0.000	0.000	0.000
190	B	480	LYS	1	0.791	0.901	24.915	0.013	0.013	0.000	0.000	0.000	0.000
191	B	481	HIS	0	-0.065	-0.052	26.769	0.013	0.013	0.000	0.000	0.000	0.000
192	B	482	ILE	0	0.009	0.005	26.101	0.007	0.007	0.000	0.000	0.000	0.000
193	B	483	LYS	1	0.830	0.903	19.521	-0.017	-0.017	0.000	0.000	0.000	0.000
194	B	484	LYS	1	0.825	0.930	26.609	-0.012	-0.012	0.000	0.000	0.000	0.000
195	B	485	VAL	0	-0.019	-0.001	29.975	0.003	0.003	0.000	0.000	0.000	0.000
196	B	486	ILE	0	-0.015	-0.011	27.176	0.004	0.004	0.000	0.000	0.000	0.000
197	B	487	GLU	-1	-0.846	-0.903	28.687	0.059	0.059	0.000	0.000	0.000	0.000
198	B	488	LYS	1	0.834	0.904	30.182	-0.039	-0.039	0.000	0.000	0.000	0.000
199	B	489	GLY	0	0.046	0.028	33.018	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	490	TYR	0	-0.119	-0.081	33.973	0.005	0.005	0.000	0.000	0.000	0.000
201	B	491	ARG	1	0.797	0.877	26.977	-0.077	-0.077	0.000	0.000	0.000	0.000
202	B	492	GLU	-1	-0.789	-0.869	28.641	0.088	0.088	0.000	0.000	0.000	0.000
203	B	493	LYS	1	0.865	0.926	32.715	-0.044	-0.044	0.000	0.000	0.000	0.000
204	B	494	GLY	0	-0.013	-0.002	35.898	0.005	0.005	0.000	0.000	0.000	0.000
205	B	495	GLN	0	-0.015	0.010	34.369	0.004	0.004	0.000	0.000	0.000	0.000
206	B	496	ALA	0	-0.001	-0.005	36.960	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	497	ILE	0	-0.002	-0.004	38.195	0.000	0.000	0.000	0.000	0.000	0.000
208	B	498	GLU	-1	-0.829	-0.884	38.382	0.042	0.042	0.000	0.000	0.000	0.000
209	B	499	TYR	0	-0.030	-0.027	38.583	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	500	SER	0	-0.018	-0.021	43.932	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	501	GLY	0	0.009	0.005	47.164	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	502	LEU	0	-0.039	0.000	42.915	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	503	THR	0	-0.011	-0.028	44.202	0.003	0.003	0.000	0.000	0.000	0.000
214	B	504	GLU	-1	-0.775	-0.885	38.521	0.042	0.042	0.000	0.000	0.000	0.000
215	B	505	THR	0	0.021	0.009	39.444	0.000	0.000	0.000	0.000	0.000	0.000
216	B	506	GLN	0	0.018	0.029	40.859	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	507	LEU	0	0.036	0.026	37.206	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	508	ARG	1	0.800	0.925	33.909	-0.025	-0.025	0.000	0.000	0.000	0.000
219	B	509	ALA	0	0.037	0.017	36.893	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	510	ALA	0	-0.009	-0.016	39.059	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	511	THR	0	0.009	-0.012	33.090	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	512	GLN	0	-0.008	0.006	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	513	LEU	0	-0.021	-0.009	35.460	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	514	ALA	0	0.008	0.004	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	515	ILE	0	-0.006	0.000	29.735	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	516	TYR	0	0.030	0.018	33.192	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	517	TYR	0	-0.028	-0.002	35.410	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	518	PHE	0	0.006	-0.001	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	519	THR	0	-0.013	-0.034	29.567	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	520	ASP	-1	-0.808	-0.897	32.129	-0.052	-0.052	0.000	0.000	0.000	0.000
231	B	521	SER	0	-0.072	-0.039	35.472	0.001	0.001	0.000	0.000	0.000	0.000
232	B	522	ALA	0	0.000	0.010	37.935	0.001	0.001	0.000	0.000	0.000	0.000
233	B	523	GLU	-1	-0.834	-0.923	40.087	-0.020	-0.020	0.000	0.000	0.000	0.000
234	B	524	LEU	0	0.022	0.019	40.220	0.001	0.001	0.000	0.000	0.000	0.000
235	B	525	ASP	-1	-0.869	-0.956	44.017	-0.008	-0.008	0.000	0.000	0.000	0.000
236	B	526	LYS	1	0.897	0.934	47.736	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	527	ASP	-1	-0.904	-0.953	49.791	-0.009	-0.009	0.000	0.000	0.000	0.000
238	B	528	LYS	1	0.808	0.883	47.272	0.014	0.014	0.000	0.000	0.000	0.000
239	B	529	LEU	0	-0.002	-0.003	43.382	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	530	LYS	1	0.873	0.957	47.053	0.014	0.014	0.000	0.000	0.000	0.000
241	B	531	ASP	-1	-0.855	-0.937	48.921	-0.015	-0.015	0.000	0.000	0.000	0.000
242	B	532	TYR	0	-0.024	-0.007	39.107	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	533	HIS	0	0.016	-0.007	40.012	0.005	0.005	0.000	0.000	0.000	0.000
244	B	534	GLY	0	0.023	0.004	43.015	0.002	0.002	0.000	0.000	0.000	0.000
245	B	535	PHE	0	-0.009	-0.022	38.914	0.003	0.003	0.000	0.000	0.000	0.000
246	B	536	GLY	0	0.021	0.028	44.928	0.001	0.001	0.000	0.000	0.000	0.000
247	B	537	ASP	-1	-0.715	-0.815	47.838	0.005	0.005	0.000	0.000	0.000	0.000
248	B	538	MET	0	-0.044	0.004	41.750	0.002	0.002	0.000	0.000	0.000	0.000
249	B	539	ASN	0	0.020	0.043	47.314	0.000	0.000	0.000	0.000	0.000	0.000
250	B	540	ASP	-1	-0.774	-0.890	48.309	0.002	0.002	0.000	0.000	0.000	0.000
251	B	541	SER	0	0.000	-0.005	48.653	0.000	0.000	0.000	0.000	0.000	0.000
252	B	542	THR	0	-0.016	-0.029	43.688	0.002	0.002	0.000	0.000	0.000	0.000
253	B	543	LEU	0	0.002	-0.002	43.940	0.000	0.000	0.000	0.000	0.000	0.000
254	B	544	ALA	0	-0.034	-0.016	44.451	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	545	VAL	0	0.021	0.012	40.643	0.000	0.000	0.000	0.000	0.000	0.000
256	B	546	ALA	0	0.006	0.002	39.923	0.001	0.001	0.000	0.000	0.000	0.000
257	B	547	LYS	1	0.877	0.953	39.719	0.001	0.001	0.000	0.000	0.000	0.000
258	B	548	ILE	0	0.045	0.025	39.935	0.000	0.000	0.000	0.000	0.000	0.000
259	B	549	LEU	0	-0.030	-0.004	35.613	0.001	0.001	0.000	0.000	0.000	0.000
260	B	550	VAL	0	-0.001	0.005	35.825	0.000	0.000	0.000	0.000	0.000	0.000
261	B	551	GLU	-1	-0.931	-0.974	36.661	0.005	0.005	0.000	0.000	0.000	0.000
262	B	552	TYR	0	-0.070	-0.056	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	553	ALA	0	-0.009	0.000	32.536	0.002	0.002	0.000	0.000	0.000	0.000
264	B	554	GLN	0	0.041	0.002	32.786	0.001	0.001	0.000	0.000	0.000	0.000
265	B	555	ASP	-1	-0.844	-0.901	34.839	0.021	0.021	0.000	0.000	0.000	0.000
266	B	556	SER	0	0.002	-0.032	33.522	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	557	ASN	0	-0.085	-0.027	32.191	0.005	0.005	0.000	0.000	0.000	0.000
268	B	558	PRO	0	0.015	0.004	26.941	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	559	PRO	0	0.007	0.001	25.053	0.004	0.004	0.000	0.000	0.000	0.000
270	B	560	GLN	0	-0.065	-0.032	25.602	0.016	0.016	0.000	0.000	0.000	0.000
271	B	561	LEU	0	-0.037	-0.008	24.120	0.017	0.017	0.000	0.000	0.000	0.000
272	B	562	THR	0	0.027	0.008	19.081	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	563	ASP	-1	-0.844	-0.907	16.448	0.042	0.042	0.000	0.000	0.000	0.000
274	B	564	LEU	0	-0.003	0.012	19.722	0.011	0.011	0.000	0.000	0.000	0.000
275	B	565	ASP	-1	-0.721	-0.814	19.102	0.068	0.068	0.000	0.000	0.000	0.000
276	B	566	PHE	0	0.016	0.000	19.668	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	567	PHE	0	0.016	-0.002	20.158	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	568	ILE	0	0.025	0.016	19.754	0.003	0.003	0.000	0.000	0.000	0.000
279	B	569	PRO	0	0.021	0.025	23.121	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	570	ASN	0	0.036	0.006	25.329	-0.008	-0.008	0.000	0.000	0.000	0.000
281	B	571	ASN	0	-0.021	-0.034	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	572	ASN	0	-0.033	-0.036	29.136	0.013	0.013	0.000	0.000	0.000	0.000
283	B	573	LYS	1	0.930	0.967	30.017	0.070	0.070	0.000	0.000	0.000	0.000
284	B	574	TYR	0	-0.042	-0.042	30.242	0.008	0.008	0.000	0.000	0.000	0.000
285	B	575	GLN	0	0.017	0.011	30.076	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	576	SER	0	0.022	0.005	25.265	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	577	LEU	0	-0.058	-0.026	25.495	0.008	0.008	0.000	0.000	0.000	0.000
288	B	578	ILE	0	-0.010	0.002	23.654	-0.005	-0.005	0.000	0.000	0.000	0.000
289	B	579	GLY	0	0.039	0.013	24.096	0.004	0.004	0.000	0.000	0.000	0.000
290	B	580	THR	0	-0.019	-0.033	25.217	0.003	0.003	0.000	0.000	0.000	0.000
291	B	581	GLN	0	-0.050	-0.033	23.585	0.016	0.016	0.000	0.000	0.000	0.000
292	B	582	TRP	0	0.025	-0.001	14.300	-0.017	-0.017	0.000	0.000	0.000	0.000
293	B	583	HIS	1	0.778	0.890	17.758	-0.109	-0.109	0.000	0.000	0.000	0.000
294	B	584	PRO	0	0.034	0.012	12.590	-0.023	-0.023	0.000	0.000	0.000	0.000
295	B	585	GLU	-1	-0.880	-0.949	12.212	0.265	0.265	0.000	0.000	0.000	0.000
296	B	586	ASP	-1	-0.864	-0.924	12.667	0.222	0.222	0.000	0.000	0.000	0.000
297	B	587	LEU	0	-0.096	-0.025	11.540	-0.085	-0.085	0.000	0.000	0.000	0.000
298	B	588	VAL	0	0.012	0.001	6.665	0.089	0.089	0.000	0.000	0.000	0.000
299	B	589	ASP	-1	-0.772	-0.895	4.076	-0.554	-0.427	-0.001	-0.008	-0.119	0.000
300	B	590	ILE	0	-0.025	-0.007	6.236	-0.391	-0.391	0.000	0.000	0.000	0.000
301	B	591	ILE	0	-0.011	-0.006	6.583	0.074	0.074	0.000	0.000	0.000	0.000
302	B	592	ARG	1	0.789	0.878	9.890	0.379	0.379	0.000	0.000	0.000	0.000
303	B	593	MET	0	-0.006	0.012	13.339	0.021	0.021	0.000	0.000	0.000	0.000
304	B	594	GLU	-1	-0.753	-0.843	16.564	-0.240	-0.240	0.000	0.000	0.000	0.000
305	B	595	ASP	-1	-0.809	-0.906	20.062	-0.271	-0.271	0.000	0.000	0.000	0.000
306	B	596	LYS	1	0.911	0.954	22.440	0.293	0.293	0.000	0.000	0.000	0.000
307	B	597	LYS	1	0.930	0.970	26.911	0.154	0.154	0.000	0.000	0.000	0.000
308	B	598	GLU	-1	-0.871	-0.943	30.150	-0.156	-0.156	0.000	0.000	0.000	0.000
309	B	599	VAL	0	-0.057	-0.030	32.106	0.006	0.006	0.000	0.000	0.000	0.000
310	B	600	ILE	0	-0.043	-0.014	31.478	0.010	0.010	0.000	0.000	0.000	0.000
311	B	601	PRO	0	0.024	0.006	32.455	-0.007	-0.007	0.000	0.000	0.000	0.000
312	B	602	VAL	0	-0.011	0.009	28.381	0.006	0.006	0.000	0.000	0.000	0.000
313	B	603	THR	0	-0.059	-0.031	28.090	-0.010	-0.010	0.000	0.000	0.000	0.000
314	B	604	HIS	0	-0.025	-0.009	31.465	0.001	0.001	0.000	0.000	0.000	0.000
315	B	605	ASN	0	-0.066	-0.067	33.604	-0.018	-0.018	0.000	0.000	0.000	0.000
316	B	606	LEU	0	-0.009	-0.003	36.132	0.008	0.008	0.000	0.000	0.000	0.000
317	B	607	THR	0	-0.042	-0.029	38.310	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	608	LEU	0	0.020	0.028	39.565	0.007	0.007	0.000	0.000	0.000	0.000
319	B	609	ARG	1	0.894	0.921	42.697	0.095	0.095	0.000	0.000	0.000	0.000
320	B	610	LYN	0	0.014	0.043	45.848	0.004	0.004	0.000	0.000	0.000	0.000
321	B	611	THR	0	-0.058	-0.025	48.475	0.001	0.001	0.000	0.000	0.000	0.000
322	B	612	VAL	0	0.018	0.021	52.249	0.001	0.001	0.000	0.000	0.000	0.000
323	B	613	THR	0	-0.070	-0.066	54.963	0.002	0.002	0.000	0.000	0.000	0.000
324	B	614	GLY	0	0.071	0.027	58.620	0.000	0.000	0.000	0.000	0.000	0.000
325	B	615	LEU	0	-0.068	-0.059	61.461	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	616	ALA	0	-0.036	-0.007	62.364	0.000	0.000	0.000	0.000	0.000	0.000
327	B	617	GLY	0	0.006	0.016	58.310	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	618	ASP	-1	-0.817	-0.910	54.910	-0.067	-0.067	0.000	0.000	0.000	0.000
329	B	619	ARG	1	0.856	0.917	54.007	0.059	0.059	0.000	0.000	0.000	0.000
330	B	620	THR	0	-0.011	-0.029	51.610	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	621	LYS	1	0.759	0.906	49.545	0.073	0.073	0.000	0.000	0.000	0.000
332	B	622	ASP	-1	-0.813	-0.891	45.208	-0.098	-0.098	0.000	0.000	0.000	0.000
333	B	623	PHE	0	-0.056	-0.026	47.154	0.004	0.004	0.000	0.000	0.000	0.000
334	B	624	HIS	0	-0.004	-0.018	42.603	-0.009	-0.009	0.000	0.000	0.000	0.000
335	B	625	PHE	0	0.008	-0.008	41.662	0.005	0.005	0.000	0.000	0.000	0.000
336	B	626	GLU	-1	-0.925	-0.952	38.538	-0.107	-0.107	0.000	0.000	0.000	0.000
337	B	627	ILE	0	-0.014	-0.024	36.298	0.005	0.005	0.000	0.000	0.000	0.000
338	B	628	GLU	-1	-0.844	-0.930	34.800	-0.110	-0.110	0.000	0.000	0.000	0.000
339	B	629	LEU	0	-0.032	-0.020	32.249	0.006	0.006	0.000	0.000	0.000	0.000
340	B	630	LYS	1	0.862	0.926	31.999	0.094	0.094	0.000	0.000	0.000	0.000
341	B	631	ASN	0	0.008	-0.015	27.053	0.013	0.013	0.000	0.000	0.000	0.000
342	B	632	ASN	0	0.037	0.012	30.572	0.014	0.014	0.000	0.000	0.000	0.000
343	B	633	LYS	1	0.917	0.974	25.388	0.132	0.132	0.000	0.000	0.000	0.000
344	B	634	GLN	0	0.013	0.021	31.245	0.005	0.005	0.000	0.000	0.000	0.000
345	B	635	GLU	-1	-0.857	-0.914	26.749	-0.132	-0.132	0.000	0.000	0.000	0.000
346	B	636	LEU	0	-0.034	-0.013	29.971	-0.004	-0.004	0.000	0.000	0.000	0.000
347	B	637	LEU	0	-0.004	0.001	27.384	-0.008	-0.008	0.000	0.000	0.000	0.000
348	B	638	SER	0	-0.031	-0.020	25.126	0.010	0.010	0.000	0.000	0.000	0.000
349	B	639	GLN	0	-0.035	-0.018	23.716	-0.009	-0.009	0.000	0.000	0.000	0.000
350	B	640	THR	0	-0.020	-0.026	23.932	0.010	0.010	0.000	0.000	0.000	0.000
351	B	641	VAL	0	-0.002	0.013	25.705	-0.005	-0.005	0.000	0.000	0.000	0.000
352	B	642	LYS	1	0.989	1.000	24.789	0.290	0.290	0.000	0.000	0.000	0.000
353	B	643	THR	0	-0.008	-0.027	29.525	0.016	0.016	0.000	0.000	0.000	0.000
354	B	644	ASP	-1	-0.804	-0.877	33.084	-0.142	-0.142	0.000	0.000	0.000	0.000
355	B	645	LYS	1	0.828	0.915	35.031	0.129	0.129	0.000	0.000	0.000	0.000
356	B	646	THR	0	0.001	0.008	32.001	-0.007	-0.007	0.000	0.000	0.000	0.000
357	B	647	ASN	0	-0.027	-0.012	26.957	0.010	0.010	0.000	0.000	0.000	0.000
358	B	648	LEU	0	-0.001	0.004	29.588	0.006	0.006	0.000	0.000	0.000	0.000
359	B	649	GLU	-1	-0.809	-0.891	25.330	-0.278	-0.278	0.000	0.000	0.000	0.000
360	B	650	PHE	0	-0.021	-0.009	28.133	0.017	0.017	0.000	0.000	0.000	0.000
361	B	651	LYS	1	0.849	0.902	26.458	0.210	0.210	0.000	0.000	0.000	0.000
362	B	652	ASP	-1	-0.824	-0.911	28.634	-0.108	-0.108	0.000	0.000	0.000	0.000
363	B	653	GLY	0	0.021	0.012	29.782	0.012	0.012	0.000	0.000	0.000	0.000
364	B	654	LYS	1	0.810	0.915	31.550	0.113	0.113	0.000	0.000	0.000	0.000
365	B	655	ALA	0	0.023	0.021	32.433	-0.011	-0.011	0.000	0.000	0.000	0.000
366	B	656	THR	0	-0.037	-0.031	34.453	0.010	0.010	0.000	0.000	0.000	0.000
367	B	657	ILE	0	-0.011	0.005	36.562	-0.007	-0.007	0.000	0.000	0.000	0.000
368	B	658	ASN	0	-0.047	-0.033	39.019	0.002	0.002	0.000	0.000	0.000	0.000
369	B	659	LEU	0	-0.019	0.011	41.913	-0.004	-0.004	0.000	0.000	0.000	0.000
370	B	660	LYS	1	0.848	0.917	44.365	0.103	0.103	0.000	0.000	0.000	0.000
371	B	661	HIS	0	0.014	0.003	48.266	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	662	GLY	0	-0.043	-0.019	49.880	0.001	0.001	0.000	0.000	0.000	0.000
373	B	663	GLU	-1	-0.854	-0.910	43.386	-0.110	-0.110	0.000	0.000	0.000	0.000
374	B	664	SER	0	0.004	-0.022	42.677	0.005	0.005	0.000	0.000	0.000	0.000
375	B	665	LEU	0	-0.037	-0.016	36.106	-0.002	-0.002	0.000	0.000	0.000	0.000
376	B	666	THR	0	-0.039	-0.028	36.828	0.007	0.007	0.000	0.000	0.000	0.000
377	B	667	LEU	0	0.009	0.010	33.948	-0.009	-0.009	0.000	0.000	0.000	0.000
378	B	668	GLN	0	0.005	-0.012	31.533	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	669	GLY	0	0.017	0.012	29.206	-0.010	-0.010	0.000	0.000	0.000	0.000
380	B	670	LEU	0	-0.005	0.011	28.958	-0.008	-0.008	0.000	0.000	0.000	0.000
381	B	671	PRO	0	0.009	0.005	28.039	0.006	0.006	0.000	0.000	0.000	0.000
382	B	672	GLU	-1	-0.784	-0.906	30.108	-0.104	-0.104	0.000	0.000	0.000	0.000
383	B	673	GLY	0	-0.023	-0.009	32.067	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	674	TYR	0	-0.037	-0.015	32.584	0.005	0.005	0.000	0.000	0.000	0.000
385	B	675	SER	0	-0.044	-0.027	34.146	0.010	0.010	0.000	0.000	0.000	0.000
386	B	676	TYR	0	0.000	-0.034	35.663	-0.005	-0.005	0.000	0.000	0.000	0.000
387	B	677	LEU	0	-0.015	-0.010	38.138	0.008	0.008	0.000	0.000	0.000	0.000
388	B	678	VAL	0	-0.006	0.003	39.560	-0.005	-0.005	0.000	0.000	0.000	0.000
389	B	679	LYS	1	0.869	0.936	41.930	0.078	0.078	0.000	0.000	0.000	0.000
390	B	680	GLU	-1	-0.726	-0.819	43.923	-0.079	-0.079	0.000	0.000	0.000	0.000
391	B	681	THR	0	-0.022	-0.035	43.439	0.003	0.003	0.000	0.000	0.000	0.000
392	B	682	ASP	-1	-0.795	-0.887	46.770	-0.079	-0.079	0.000	0.000	0.000	0.000
393	B	683	SER	0	0.021	-0.010	49.558	0.001	0.001	0.000	0.000	0.000	0.000
394	B	684	GLU	-1	-0.933	-0.972	52.030	-0.060	-0.060	0.000	0.000	0.000	0.000
395	B	685	GLY	0	-0.038	-0.017	54.843	0.001	0.001	0.000	0.000	0.000	0.000
396	B	686	TYR	0	-0.003	0.007	55.249	0.002	0.002	0.000	0.000	0.000	0.000
397	B	687	LYS	1	0.856	0.932	57.108	0.049	0.049	0.000	0.000	0.000	0.000
398	B	688	VAL	0	0.027	0.022	51.090	0.000	0.000	0.000	0.000	0.000	0.000
399	B	689	LYS	1	0.809	0.890	53.746	0.055	0.055	0.000	0.000	0.000	0.000
400	B	690	VAL	0	0.016	0.008	47.427	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	691	ASN	0	-0.008	-0.014	46.944	0.001	0.001	0.000	0.000	0.000	0.000
402	B	692	SER	0	-0.061	-0.031	51.190	0.003	0.003	0.000	0.000	0.000	0.000
403	B	693	GLN	0	0.000	0.011	52.844	0.003	0.003	0.000	0.000	0.000	0.000
404	B	694	GLU	-1	-0.842	-0.905	53.904	-0.052	-0.052	0.000	0.000	0.000	0.000
405	B	695	VAL	0	-0.016	-0.005	50.099	0.001	0.001	0.000	0.000	0.000	0.000
406	B	696	ALA	0	0.022	0.011	53.297	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	697	ASN	0	0.016	0.008	48.834	0.000	0.000	0.000	0.000	0.000	0.000
408	B	698	ALA	0	0.027	0.030	49.655	-0.003	-0.003	0.000	0.000	0.000	0.000
409	B	699	THR	0	-0.026	-0.032	45.099	-0.004	-0.004	0.000	0.000	0.000	0.000
410	B	700	VAL	0	-0.023	-0.013	44.462	0.004	0.004	0.000	0.000	0.000	0.000
411	B	701	SER	0	-0.003	-0.007	42.260	-0.003	-0.003	0.000	0.000	0.000	0.000
412	B	702	LYS	1	0.808	0.903	41.463	0.088	0.088	0.000	0.000	0.000	0.000
413	B	703	THR	0	0.009	-0.018	39.110	-0.005	-0.005	0.000	0.000	0.000	0.000
414	B	704	GLY	0	0.026	0.025	37.720	0.003	0.003	0.000	0.000	0.000	0.000
415	B	705	ILE	0	-0.061	-0.016	37.251	0.004	0.004	0.000	0.000	0.000	0.000
416	B	706	THR	0	-0.003	0.002	36.641	-0.004	-0.004	0.000	0.000	0.000	0.000
417	B	707	SER	0	-0.049	-0.029	38.218	0.004	0.004	0.000	0.000	0.000	0.000
418	B	708	ASP	-1	-0.783	-0.869	37.607	-0.129	-0.129	0.000	0.000	0.000	0.000
419	B	709	GLU	-1	-0.775	-0.839	39.518	-0.082	-0.082	0.000	0.000	0.000	0.000
420	B	710	THR	0	-0.028	-0.031	41.499	-0.003	-0.003	0.000	0.000	0.000	0.000
421	B	711	LEU	0	-0.017	0.020	42.290	0.005	0.005	0.000	0.000	0.000	0.000
422	B	712	ALA	0	-0.008	-0.007	45.395	-0.002	-0.002	0.000	0.000	0.000	0.000
423	B	713	PHE	0	0.034	0.011	44.803	0.004	0.004	0.000	0.000	0.000	0.000
424	B	714	GLU	-1	-0.846	-0.905	49.724	-0.058	-0.058	0.000	0.000	0.000	0.000
425	B	715	ASN	0	0.000	-0.045	51.480	0.003	0.003	0.000	0.000	0.000	0.000
426	B	716	ASN	0	-0.008	-0.011	54.625	0.002	0.002	0.000	0.000	0.000	0.000
427	B	717	LYS	1	0.858	0.913	58.342	0.055	0.055	0.000	0.000	0.000	0.000
428	B	718	GLU	-1	-0.786	-0.877	60.616	-0.048	-0.048	0.000	0.000	0.000	0.000
429	B	719	PRO	0	-0.101	-0.035	64.287	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:291:THR)