FMO DATABASE

FMODB ID: 3934L

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7233030.284635
FMO2-HF: Nuclear repulsion	7066224.012066
FMO2-HF: Total energy	-166806.27257
FMO2-MP2: Total energy	-167302.602379

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.
-25.018	-15.977	11.509	-7.955	-12.595	-0.028

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 : 0.015 / q_NPA : 0.001

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	-0.025	-0.004	2.774	-2.097	1.199	0.651	-1.658	-2.289	-0.004
4	B	294	LEU	0	-0.006	-0.008	4.651	0.191	0.227	-0.001	-0.009	-0.026	0.000
5	B	295	ILE	0	-0.032	0.003	8.386	0.204	0.204	0.000	0.000	0.000	0.000
6	B	296	ARG	1	0.817	0.898	10.928	0.791	0.791	0.000	0.000	0.000	0.000
7	B	297	LYS	1	0.912	0.973	13.886	0.421	0.421	0.000	0.000	0.000	0.000
8	B	298	TYR	0	0.004	-0.021	15.063	0.027	0.027	0.000	0.000	0.000	0.000
9	B	299	ALA	0	0.025	0.016	19.670	0.005	0.005	0.000	0.000	0.000	0.000
10	B	300	ILE	0	-0.005	-0.017	22.934	0.012	0.012	0.000	0.000	0.000	0.000
11	B	301	GLY	0	-0.027	-0.012	24.381	0.005	0.005	0.000	0.000	0.000	0.000
12	B	302	ASP	-1	-0.870	-0.926	25.294	-0.182	-0.182	0.000	0.000	0.000	0.000
13	B	303	TYR	0	-0.031	-0.050	20.576	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	304	SER	0	-0.060	0.007	22.196	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	305	LYS	1	0.968	0.975	22.112	0.280	0.280	0.000	0.000	0.000	0.000
16	B	306	LEU	0	-0.005	0.017	15.951	0.013	0.013	0.000	0.000	0.000	0.000
17	B	307	LEU	0	-0.058	-0.028	20.141	0.023	0.023	0.000	0.000	0.000	0.000
18	B	308	GLU	-1	-0.917	-0.958	20.744	-0.456	-0.456	0.000	0.000	0.000	0.000
19	B	309	GLY	0	-0.041	-0.017	22.094	0.038	0.038	0.000	0.000	0.000	0.000
20	B	310	ALA	0	0.007	0.012	20.310	0.035	0.035	0.000	0.000	0.000	0.000
21	B	311	THR	0	-0.019	0.003	20.634	-0.067	-0.067	0.000	0.000	0.000	0.000
22	B	312	LEU	0	-0.009	-0.011	15.672	0.034	0.034	0.000	0.000	0.000	0.000
23	B	313	GLN	0	0.013	-0.005	16.852	-0.031	-0.031	0.000	0.000	0.000	0.000
24	B	314	LEU	0	-0.005	0.013	8.954	0.037	0.037	0.000	0.000	0.000	0.000
25	B	315	THR	0	-0.011	-0.017	13.538	-0.059	-0.059	0.000	0.000	0.000	0.000
26	B	316	GLY	0	0.026	0.008	11.833	-0.050	-0.050	0.000	0.000	0.000	0.000
27	B	317	ASP	-1	-0.860	-0.914	12.242	-0.037	-0.037	0.000	0.000	0.000	0.000
28	B	318	ASN	0	-0.032	-0.019	12.488	0.008	0.008	0.000	0.000	0.000	0.000
29	B	319	VAL	0	0.009	0.003	10.518	-0.073	-0.073	0.000	0.000	0.000	0.000
30	B	320	ASN	0	-0.058	-0.042	13.099	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	321	SER	0	-0.012	-0.012	10.669	-0.091	-0.091	0.000	0.000	0.000	0.000
32	B	322	PHE	0	0.003	0.021	8.908	-0.046	-0.046	0.000	0.000	0.000	0.000
33	B	323	GLN	0	0.030	0.015	11.357	0.155	0.155	0.000	0.000	0.000	0.000
34	B	324	ALA	0	0.016	0.005	13.653	-0.130	-0.130	0.000	0.000	0.000	0.000
35	B	325	ARG	1	0.879	0.952	10.317	1.699	1.699	0.000	0.000	0.000	0.000
36	B	326	VAL	0	0.012	-0.010	15.952	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	327	PHE	0	-0.012	-0.001	13.426	-0.040	-0.040	0.000	0.000	0.000	0.000
38	B	328	SER	0	0.024	0.009	18.436	0.065	0.065	0.000	0.000	0.000	0.000
39	B	329	SER	0	-0.060	-0.043	17.474	-0.049	-0.049	0.000	0.000	0.000	0.000
40	B	330	ASN	0	0.043	0.003	16.116	0.057	0.057	0.000	0.000	0.000	0.000
41	B	331	ASP	-1	-0.842	-0.922	18.320	-0.536	-0.536	0.000	0.000	0.000	0.000
42	B	332	ILE	0	-0.011	0.002	15.090	0.012	0.012	0.000	0.000	0.000	0.000
43	B	333	GLY	0	-0.010	-0.011	12.881	-0.040	-0.040	0.000	0.000	0.000	0.000
44	B	334	GLU	-1	-0.943	-0.957	12.047	-1.154	-1.154	0.000	0.000	0.000	0.000
45	B	335	ARG	1	0.907	0.954	7.216	2.205	2.205	0.000	0.000	0.000	0.000
46	B	336	ILE	0	-0.034	-0.026	7.240	0.369	0.369	0.000	0.000	0.000	0.000
47	B	337	GLU	-1	-0.821	-0.846	3.498	-9.131	-8.477	0.009	-0.330	-0.332	-0.002
48	B	338	LEU	0	-0.055	-0.027	2.771	1.319	2.752	0.164	-0.454	-1.143	0.000
49	B	339	SER	0	0.028	0.013	1.962	-9.002	-9.533	6.521	-3.279	-2.711	-0.039
50	B	340	ASP	-1	-0.814	-0.873	4.648	3.128	3.320	-0.001	-0.004	-0.187	0.000
51	B	341	GLY	0	-0.019	-0.007	5.756	-0.600	-0.600	0.000	0.000	0.000	0.000
52	B	342	THR	0	-0.026	-0.012	8.224	0.257	0.257	0.000	0.000	0.000	0.000
53	B	343	TYR	0	-0.041	-0.067	6.229	-0.369	-0.369	0.000	0.000	0.000	0.000
54	B	344	THR	0	0.005	-0.002	10.577	0.164	0.164	0.000	0.000	0.000	0.000
55	B	345	LEU	0	-0.008	0.000	12.737	-0.086	-0.086	0.000	0.000	0.000	0.000
56	B	346	THR	0	-0.017	-0.022	14.359	0.119	0.119	0.000	0.000	0.000	0.000
57	B	347	GLU	-1	-0.781	-0.909	18.074	-0.406	-0.406	0.000	0.000	0.000	0.000
58	B	348	LEU	0	-0.080	-0.040	20.594	0.043	0.043	0.000	0.000	0.000	0.000
59	B	349	ASN	0	-0.043	-0.043	23.150	0.013	0.013	0.000	0.000	0.000	0.000
60	B	350	SER	0	0.025	0.021	23.791	-0.034	-0.034	0.000	0.000	0.000	0.000
61	B	351	PRO	0	-0.012	0.008	23.938	0.015	0.015	0.000	0.000	0.000	0.000
62	B	352	ALA	0	0.017	-0.009	27.086	0.017	0.017	0.000	0.000	0.000	0.000
63	B	353	GLY	0	-0.012	-0.005	30.342	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	354	TYR	0	-0.062	-0.030	26.240	0.014	0.014	0.000	0.000	0.000	0.000
65	B	355	SER	0	0.015	0.026	27.332	0.007	0.007	0.000	0.000	0.000	0.000
66	B	356	ILE	0	-0.007	0.004	23.441	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	357	ALA	0	-0.058	-0.031	20.602	0.028	0.028	0.000	0.000	0.000	0.000
68	B	358	GLU	-1	-0.935	-0.970	21.228	-0.152	-0.152	0.000	0.000	0.000	0.000
69	B	359	PRO	0	-0.027	-0.017	18.323	-0.034	-0.034	0.000	0.000	0.000	0.000
70	B	360	ILE	0	0.004	0.015	12.558	0.048	0.048	0.000	0.000	0.000	0.000
71	B	361	THR	0	0.004	-0.001	13.306	-0.084	-0.084	0.000	0.000	0.000	0.000
72	B	362	PHE	0	-0.057	-0.036	6.051	0.066	0.066	0.000	0.000	0.000	0.000
73	B	363	LYS	1	0.952	0.984	8.472	-1.265	-1.265	0.000	0.000	0.000	0.000
74	B	364	VAL	0	-0.020	0.006	2.609	-1.330	-0.335	2.051	-0.983	-2.063	0.007
75	B	365	GLU	-1	-0.943	-0.995	4.841	0.890	0.980	-0.001	-0.003	-0.086	0.000
76	B	366	ALA	0	-0.011	-0.016	5.375	0.497	0.543	-0.001	-0.003	-0.042	0.000
77	B	367	GLY	0	-0.028	-0.012	2.572	-3.247	-1.821	1.583	-1.488	-1.522	0.014
78	B	368	LYS	1	0.922	0.972	3.182	-6.731	-6.192	0.216	0.483	-1.239	-0.003
79	B	369	VAL	0	0.031	0.028	2.675	0.096	0.667	0.318	-0.184	-0.704	-0.001
80	B	370	TYR	0	0.006	0.005	4.886	-0.541	-0.482	-0.001	-0.004	-0.054	0.000
81	B	371	THR	0	-0.007	-0.008	8.642	-0.207	-0.207	0.000	0.000	0.000	0.000
82	B	372	ILE	0	0.016	-0.007	11.618	0.074	0.074	0.000	0.000	0.000	0.000
83	B	373	ILE	0	0.006	0.011	15.124	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	374	ASP	-1	-0.842	-0.932	17.069	0.208	0.208	0.000	0.000	0.000	0.000
85	B	375	GLY	0	0.001	0.014	18.839	0.014	0.014	0.000	0.000	0.000	0.000
86	B	376	LYS	1	0.849	0.914	18.068	-0.194	-0.194	0.000	0.000	0.000	0.000
87	B	377	GLN	0	-0.008	0.005	12.854	0.199	0.199	0.000	0.000	0.000	0.000
88	B	378	ILE	0	-0.028	0.000	12.857	0.037	0.037	0.000	0.000	0.000	0.000
89	B	379	GLU	-1	-0.922	-0.970	8.658	1.192	1.192	0.000	0.000	0.000	0.000
90	B	380	ASN	0	-0.058	-0.044	7.037	-0.132	-0.132	0.000	0.000	0.000	0.000
91	B	381	PRO	0	-0.019	-0.004	9.391	0.041	0.041	0.000	0.000	0.000	0.000
92	B	382	ASN	0	-0.005	-0.003	10.960	0.017	0.017	0.000	0.000	0.000	0.000
93	B	383	LYS	1	0.952	0.980	6.920	-0.581	-0.581	0.000	0.000	0.000	0.000
94	B	384	GLU	-1	-0.764	-0.861	10.418	-0.389	-0.389	0.000	0.000	0.000	0.000
95	B	385	ILE	0	0.034	0.039	11.120	-0.092	-0.092	0.000	0.000	0.000	0.000
96	B	386	VAL	0	-0.005	-0.014	10.311	-0.083	-0.083	0.000	0.000	0.000	0.000
97	B	387	GLU	-1	-0.927	-0.961	12.856	-0.430	-0.430	0.000	0.000	0.000	0.000
98	B	388	PRO	0	0.001	0.059	15.760	0.065	0.065	0.000	0.000	0.000	0.000
99	B	389	TYR	0	-0.052	-0.070	17.873	0.002	0.002	0.000	0.000	0.000	0.000
100	B	390	SER	0	-0.012	-0.057	18.664	0.016	0.016	0.000	0.000	0.000	0.000
101	B	391	VAL	0	-0.055	-0.021	19.963	0.022	0.022	0.000	0.000	0.000	0.000
102	B	392	GLU	-1	-0.854	-0.938	22.648	-0.118	-0.118	0.000	0.000	0.000	0.000
103	B	393	ALA	0	-0.010	-0.014	26.307	0.014	0.014	0.000	0.000	0.000	0.000
104	B	394	TYR	0	-0.009	-0.005	28.251	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	395	ASN	0	-0.017	-0.032	31.991	0.014	0.014	0.000	0.000	0.000	0.000
106	B	396	ASP	-1	-0.928	-0.974	35.072	-0.030	-0.030	0.000	0.000	0.000	0.000
107	B	397	PHE	0	-0.040	-0.016	37.240	0.005	0.005	0.000	0.000	0.000	0.000
108	B	398	GLU	-1	-0.922	-0.959	40.442	-0.030	-0.030	0.000	0.000	0.000	0.000
109	B	399	GLU	-1	-0.899	-0.894	38.123	0.001	0.001	0.000	0.000	0.000	0.000
110	B	400	PHE	0	-0.019	-0.034	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	401	SER	0	-0.031	-0.029	43.361	0.004	0.004	0.000	0.000	0.000	0.000
112	B	402	VAL	0	-0.028	0.007	44.706	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	403	LEU	0	-0.044	-0.006	42.891	0.004	0.004	0.000	0.000	0.000	0.000
114	B	404	THR	0	-0.105	-0.109	46.721	0.004	0.004	0.000	0.000	0.000	0.000
115	B	405	THR	0	-0.131	-0.062	50.534	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	406	GLN	0	-0.040	-0.035	48.399	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	407	ASN	0	0.033	0.010	43.983	0.005	0.005	0.000	0.000	0.000	0.000
118	B	408	TYR	0	0.023	0.010	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	409	ALA	0	-0.036	-0.021	41.301	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	410	LYS	1	0.935	0.984	37.275	0.019	0.019	0.000	0.000	0.000	0.000
121	B	411	PHE	0	-0.013	0.009	36.298	0.005	0.005	0.000	0.000	0.000	0.000
122	B	412	TYR	0	0.026	0.015	31.573	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	413	TYR	0	-0.052	-0.062	30.033	0.018	0.018	0.000	0.000	0.000	0.000
124	B	414	ALA	0	0.037	0.027	24.894	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	415	LYS	1	0.807	0.895	26.195	0.100	0.100	0.000	0.000	0.000	0.000
126	B	416	ASN	0	0.007	-0.001	22.584	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	417	LYS	1	1.023	1.010	16.509	0.219	0.219	0.000	0.000	0.000	0.000
128	B	418	ASN	0	-0.051	-0.014	21.479	-0.017	-0.017	0.000	0.000	0.000	0.000
129	B	419	GLY	0	0.030	0.014	23.618	0.005	0.005	0.000	0.000	0.000	0.000
130	B	420	SER	0	-0.054	-0.030	25.667	0.001	0.001	0.000	0.000	0.000	0.000
131	B	421	SER	0	0.006	-0.005	27.012	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	422	GLN	0	-0.031	-0.005	22.484	0.020	0.020	0.000	0.000	0.000	0.000
133	B	423	VAL	0	0.029	0.021	27.718	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	424	VAL	0	-0.046	0.004	26.075	0.006	0.006	0.000	0.000	0.000	0.000
135	B	425	TYR	0	-0.019	-0.049	28.715	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	426	ALA	0	-0.030	0.003	29.106	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	427	PHE	0	0.029	-0.007	25.956	0.012	0.012	0.000	0.000	0.000	0.000
138	B	428	ASN	0	0.009	-0.001	28.986	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	429	ALA	0	-0.015	0.000	32.204	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	430	ASP	-1	-0.904	-0.947	35.681	-0.042	-0.042	0.000	0.000	0.000	0.000
141	B	431	LEU	0	-0.116	-0.044	30.824	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	432	LYS	1	0.895	0.949	34.234	0.098	0.098	0.000	0.000	0.000	0.000
143	B	433	SER	0	0.036	0.018	32.951	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	434	PRO	0	-0.037	-0.016	30.375	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	435	PRO	0	0.014	0.010	30.876	0.008	0.008	0.000	0.000	0.000	0.000
146	B	436	ASP	-1	-0.823	-0.896	34.103	-0.054	-0.054	0.000	0.000	0.000	0.000
147	B	437	SER	0	-0.051	-0.036	34.983	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	438	GLU	-1	-0.873	-0.949	37.049	-0.042	-0.042	0.000	0.000	0.000	0.000
149	B	439	ASP	-1	-0.805	-0.837	36.796	-0.058	-0.058	0.000	0.000	0.000	0.000
150	B	440	GLY	0	-0.006	-0.001	36.546	0.000	0.000	0.000	0.000	0.000	0.000
151	B	441	GLY	0	0.029	0.000	32.818	0.002	0.002	0.000	0.000	0.000	0.000
152	B	442	LYS	1	0.856	0.921	32.101	0.034	0.034	0.000	0.000	0.000	0.000
153	B	443	THR	0	-0.096	-0.086	33.604	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	444	MET	0	0.012	0.022	30.489	0.011	0.011	0.000	0.000	0.000	0.000
155	B	445	THR	0	-0.012	-0.002	34.697	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	446	PRO	0	-0.060	-0.023	34.236	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	447	ASP	-1	-0.735	-0.815	33.946	-0.108	-0.108	0.000	0.000	0.000	0.000
158	B	448	PHE	0	-0.066	-0.044	35.634	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	449	THR	0	-0.129	-0.085	35.958	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	450	THR	0	0.019	0.001	31.183	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	451	GLY	0	-0.001	0.021	31.671	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	452	GLU	-1	-0.871	-0.949	29.612	-0.166	-0.166	0.000	0.000	0.000	0.000
163	B	453	VAL	0	-0.003	0.017	28.519	-0.012	-0.012	0.000	0.000	0.000	0.000
164	B	454	LYS	1	0.862	0.937	24.532	0.201	0.201	0.000	0.000	0.000	0.000
165	B	455	TYR	0	0.004	-0.014	22.849	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	456	THR	0	-0.004	0.004	16.744	-0.025	-0.025	0.000	0.000	0.000	0.000
167	B	457	HIS	0	-0.051	-0.015	17.113	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	458	ILE	0	0.010	-0.011	15.120	-0.055	-0.055	0.000	0.000	0.000	0.000
169	B	459	ALA	0	0.020	0.004	14.283	0.048	0.048	0.000	0.000	0.000	0.000
170	B	460	GLY	0	0.008	-0.010	16.035	-0.029	-0.029	0.000	0.000	0.000	0.000
171	B	461	ARG	1	0.794	0.889	11.431	-0.265	-0.265	0.000	0.000	0.000	0.000
172	B	462	ASP	-1	-0.887	-0.940	18.100	-0.086	-0.086	0.000	0.000	0.000	0.000
173	B	463	LEU	0	0.012	0.008	19.821	-0.028	-0.028	0.000	0.000	0.000	0.000
174	B	464	PHE	0	0.053	0.026	22.559	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	465	LYS	1	0.869	0.983	18.557	0.135	0.135	0.000	0.000	0.000	0.000
176	B	466	TYR	0	-0.008	0.007	18.961	-0.025	-0.025	0.000	0.000	0.000	0.000
177	B	467	THR	0	-0.056	-0.055	25.810	0.002	0.002	0.000	0.000	0.000	0.000
178	B	468	VAL	0	0.015	0.022	29.124	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	469	LYS	1	0.904	0.946	32.301	0.024	0.024	0.000	0.000	0.000	0.000
180	B	470	PRO	0	0.041	0.038	30.442	0.006	0.006	0.000	0.000	0.000	0.000
181	B	471	ARG	1	0.830	0.927	33.174	-0.013	-0.013	0.000	0.000	0.000	0.000
182	B	472	ASP	-1	-0.893	-0.945	30.633	0.043	0.043	0.000	0.000	0.000	0.000
183	B	473	THR	0	0.007	-0.016	31.144	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	474	ASP	-1	-0.852	-0.915	26.671	0.077	0.077	0.000	0.000	0.000	0.000
185	B	475	PRO	0	0.016	0.000	23.397	0.004	0.004	0.000	0.000	0.000	0.000
186	B	476	ASP	-1	-0.894	-0.940	21.499	0.139	0.139	0.000	0.000	0.000	0.000
187	B	477	THR	0	-0.093	-0.054	24.163	0.010	0.010	0.000	0.000	0.000	0.000
188	B	478	PHE	0	-0.003	-0.001	25.437	0.001	0.001	0.000	0.000	0.000	0.000
189	B	479	LEU	0	-0.010	-0.003	20.305	0.000	0.000	0.000	0.000	0.000	0.000
190	B	480	LYS	1	0.929	0.961	24.828	-0.106	-0.106	0.000	0.000	0.000	0.000
191	B	481	HIS	0	-0.036	-0.021	26.602	0.007	0.007	0.000	0.000	0.000	0.000
192	B	482	ILE	0	0.006	0.008	26.241	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	483	LYS	1	0.913	0.952	20.151	-0.192	-0.192	0.000	0.000	0.000	0.000
194	B	484	LYS	1	0.834	0.944	26.589	-0.108	-0.108	0.000	0.000	0.000	0.000
195	B	485	VAL	0	0.015	0.015	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	486	ILE	0	-0.018	-0.008	26.892	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	487	GLU	-1	-0.901	-0.945	28.978	0.142	0.142	0.000	0.000	0.000	0.000
198	B	488	LYS	1	0.912	0.957	30.016	-0.102	-0.102	0.000	0.000	0.000	0.000
199	B	489	GLY	0	0.029	0.024	32.905	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	490	TYR	0	-0.069	-0.028	33.724	0.004	0.004	0.000	0.000	0.000	0.000
201	B	491	ARG	1	0.928	0.967	25.560	-0.116	-0.116	0.000	0.000	0.000	0.000
202	B	492	GLU	-1	-0.873	-0.937	28.295	0.084	0.084	0.000	0.000	0.000	0.000
203	B	493	LYS	1	0.933	0.956	32.374	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	494	GLY	0	0.013	0.014	35.264	0.006	0.006	0.000	0.000	0.000	0.000
205	B	495	GLN	0	-0.018	0.017	34.164	0.005	0.005	0.000	0.000	0.000	0.000
206	B	496	ALA	0	0.019	-0.010	36.700	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	497	ILE	0	-0.025	-0.010	38.422	0.003	0.003	0.000	0.000	0.000	0.000
208	B	498	GLU	-1	-0.955	-0.974	38.570	0.082	0.082	0.000	0.000	0.000	0.000
209	B	499	TYR	0	-0.017	0.000	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	500	SER	0	0.012	-0.017	43.902	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	501	GLY	0	-0.029	-0.017	47.318	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	502	LEU	0	0.006	0.024	42.679	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	503	THR	0	-0.002	-0.006	44.232	0.002	0.002	0.000	0.000	0.000	0.000
214	B	504	GLU	-1	-0.829	-0.938	38.968	0.036	0.036	0.000	0.000	0.000	0.000
215	B	505	THR	0	0.011	-0.001	39.434	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	506	GLN	0	0.027	0.027	40.641	0.001	0.001	0.000	0.000	0.000	0.000
217	B	507	LEU	0	0.040	0.033	37.313	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	508	ARG	1	0.861	0.948	33.500	0.001	0.001	0.000	0.000	0.000	0.000
219	B	509	ALA	0	0.034	0.016	36.849	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	510	ALA	0	-0.009	-0.009	39.073	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	511	THR	0	-0.007	-0.012	32.929	0.004	0.004	0.000	0.000	0.000	0.000
222	B	512	GLN	0	0.003	0.003	32.767	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	513	LEU	0	0.002	0.010	35.357	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	514	ALA	0	0.016	0.006	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	515	ILE	0	-0.012	-0.009	29.717	0.002	0.002	0.000	0.000	0.000	0.000
226	B	516	TYR	0	0.045	0.019	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	517	TYR	0	-0.032	-0.004	35.359	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	518	PHE	0	0.007	-0.008	31.741	0.000	0.000	0.000	0.000	0.000	0.000
229	B	519	THR	0	-0.017	-0.013	29.565	0.002	0.002	0.000	0.000	0.000	0.000
230	B	520	ASP	-1	-0.875	-0.949	32.213	-0.040	-0.040	0.000	0.000	0.000	0.000
231	B	521	SER	0	-0.070	-0.031	35.471	0.001	0.001	0.000	0.000	0.000	0.000
232	B	522	ALA	0	-0.009	0.002	37.839	0.000	0.000	0.000	0.000	0.000	0.000
233	B	523	GLU	-1	-0.916	-0.986	39.951	0.015	0.015	0.000	0.000	0.000	0.000
234	B	524	LEU	0	0.001	0.007	39.992	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	525	ASP	-1	-0.855	-0.944	43.905	0.010	0.010	0.000	0.000	0.000	0.000
236	B	526	LYS	1	0.996	0.993	47.666	-0.009	-0.009	0.000	0.000	0.000	0.000
237	B	527	ASP	-1	-0.941	-0.955	49.862	0.001	0.001	0.000	0.000	0.000	0.000
238	B	528	LYS	1	0.866	0.911	46.887	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	529	LEU	0	-0.027	-0.003	43.538	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	530	LYS	1	0.885	0.968	47.103	0.009	0.009	0.000	0.000	0.000	0.000
241	B	531	ASP	-1	-0.886	-0.955	48.502	-0.016	-0.016	0.000	0.000	0.000	0.000
242	B	532	TYR	0	-0.015	-0.007	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	533	HIS	0	0.033	0.014	40.020	0.004	0.004	0.000	0.000	0.000	0.000
244	B	534	GLY	0	0.002	-0.009	42.414	0.000	0.000	0.000	0.000	0.000	0.000
245	B	535	PHE	0	-0.018	-0.023	38.818	0.003	0.003	0.000	0.000	0.000	0.000
246	B	536	GLY	0	0.051	0.040	44.902	0.003	0.003	0.000	0.000	0.000	0.000
247	B	537	ASP	-1	-0.729	-0.868	47.474	0.000	0.000	0.000	0.000	0.000	0.000
248	B	538	MET	0	-0.036	0.046	41.832	0.003	0.003	0.000	0.000	0.000	0.000
249	B	539	ASN	0	0.031	0.043	47.257	0.002	0.002	0.000	0.000	0.000	0.000
250	B	540	ASP	-1	-0.830	-0.951	48.212	0.015	0.015	0.000	0.000	0.000	0.000
251	B	541	SER	0	-0.027	-0.013	48.451	0.001	0.001	0.000	0.000	0.000	0.000
252	B	542	THR	0	-0.003	-0.019	43.464	0.003	0.003	0.000	0.000	0.000	0.000
253	B	543	LEU	0	0.032	0.009	43.684	0.002	0.002	0.000	0.000	0.000	0.000
254	B	544	ALA	0	-0.048	-0.028	44.100	0.002	0.002	0.000	0.000	0.000	0.000
255	B	545	VAL	0	0.021	0.019	40.274	0.003	0.003	0.000	0.000	0.000	0.000
256	B	546	ALA	0	0.026	0.010	39.649	0.004	0.004	0.000	0.000	0.000	0.000
257	B	547	LYS	1	0.914	0.964	39.510	-0.024	-0.024	0.000	0.000	0.000	0.000
258	B	548	ILE	0	0.043	0.028	39.637	0.003	0.003	0.000	0.000	0.000	0.000
259	B	549	LEU	0	-0.049	-0.013	35.520	0.006	0.006	0.000	0.000	0.000	0.000
260	B	550	VAL	0	-0.027	-0.010	35.911	0.005	0.005	0.000	0.000	0.000	0.000
261	B	551	GLU	-1	-0.908	-0.963	36.654	0.050	0.050	0.000	0.000	0.000	0.000
262	B	552	TYR	0	-0.079	-0.039	31.736	0.006	0.006	0.000	0.000	0.000	0.000
263	B	553	ALA	0	-0.061	-0.041	32.108	0.008	0.008	0.000	0.000	0.000	0.000
264	B	554	GLN	0	0.008	-0.015	32.807	0.006	0.006	0.000	0.000	0.000	0.000
265	B	555	ASP	-1	-0.853	-0.889	34.855	0.108	0.108	0.000	0.000	0.000	0.000
266	B	556	SER	0	-0.041	-0.059	33.424	0.005	0.005	0.000	0.000	0.000	0.000
267	B	557	ASN	0	-0.078	-0.023	32.257	0.016	0.016	0.000	0.000	0.000	0.000
268	B	558	PRO	0	0.003	0.004	27.103	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	559	PRO	0	0.007	-0.017	25.236	-0.006	-0.006	0.000	0.000	0.000	0.000
270	B	560	GLN	0	-0.053	-0.020	25.919	0.033	0.033	0.000	0.000	0.000	0.000
271	B	561	LEU	0	-0.042	-0.003	23.696	0.019	0.019	0.000	0.000	0.000	0.000
272	B	562	THR	0	0.019	-0.010	18.809	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	563	ASP	-1	-0.875	-0.939	16.108	0.300	0.300	0.000	0.000	0.000	0.000
274	B	564	LEU	0	-0.015	0.002	19.410	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	565	ASP	-1	-0.734	-0.834	18.765	0.042	0.042	0.000	0.000	0.000	0.000
276	B	566	PHE	0	0.007	-0.006	19.400	0.008	0.008	0.000	0.000	0.000	0.000
277	B	567	PHE	0	0.026	0.009	19.835	-0.026	-0.026	0.000	0.000	0.000	0.000
278	B	568	ILE	0	0.019	0.014	19.311	0.017	0.017	0.000	0.000	0.000	0.000
279	B	569	PRO	0	0.027	0.027	22.623	-0.024	-0.024	0.000	0.000	0.000	0.000
280	B	570	ASN	0	0.028	0.015	24.506	0.008	0.008	0.000	0.000	0.000	0.000
281	B	571	ASN	0	0.005	-0.015	25.698	0.005	0.005	0.000	0.000	0.000	0.000
282	B	572	ASN	0	0.009	-0.003	28.522	0.021	0.021	0.000	0.000	0.000	0.000
283	B	573	LYS	1	0.943	0.971	29.461	0.120	0.120	0.000	0.000	0.000	0.000
284	B	574	TYR	0	-0.078	-0.072	29.837	0.012	0.012	0.000	0.000	0.000	0.000
285	B	575	GLN	0	-0.005	-0.006	29.778	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	576	SER	0	0.010	-0.006	25.115	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	577	LEU	0	-0.052	-0.018	25.369	0.015	0.015	0.000	0.000	0.000	0.000
288	B	578	ILE	0	-0.011	0.004	23.877	-0.005	-0.005	0.000	0.000	0.000	0.000
289	B	579	GLY	0	0.034	0.003	23.937	0.000	0.000	0.000	0.000	0.000	0.000
290	B	580	THR	0	-0.045	-0.034	25.073	0.015	0.015	0.000	0.000	0.000	0.000
291	B	581	GLN	0	-0.031	-0.027	23.405	0.011	0.011	0.000	0.000	0.000	0.000
292	B	582	TRP	0	0.024	-0.005	14.281	-0.021	-0.021	0.000	0.000	0.000	0.000
293	B	583	HIS	1	0.773	0.888	17.635	-0.043	-0.043	0.000	0.000	0.000	0.000
294	B	584	PRO	0	0.037	0.013	12.687	-0.045	-0.045	0.000	0.000	0.000	0.000
295	B	585	GLU	-1	-0.916	-0.960	11.982	0.147	0.147	0.000	0.000	0.000	0.000
296	B	586	ASP	-1	-0.932	-0.971	11.830	-0.087	-0.087	0.000	0.000	0.000	0.000
297	B	587	LEU	0	-0.095	-0.024	11.236	-0.149	-0.149	0.000	0.000	0.000	0.000
298	B	588	VAL	0	0.002	-0.004	6.386	0.072	0.072	0.000	0.000	0.000	0.000
299	B	589	ASP	-1	-0.870	-0.951	4.021	-0.007	0.228	0.001	-0.039	-0.197	0.000
300	B	590	ILE	0	-0.024	-0.016	6.107	-0.509	-0.509	0.000	0.000	0.000	0.000
301	B	591	ILE	0	-0.014	-0.009	6.610	0.223	0.223	0.000	0.000	0.000	0.000
302	B	592	ARG	1	0.820	0.905	9.774	0.276	0.276	0.000	0.000	0.000	0.000
303	B	593	MET	0	-0.019	0.007	13.322	0.059	0.059	0.000	0.000	0.000	0.000
304	B	594	GLU	-1	-0.792	-0.892	16.349	-0.234	-0.234	0.000	0.000	0.000	0.000
305	B	595	ASP	-1	-0.845	-0.940	19.836	-0.267	-0.267	0.000	0.000	0.000	0.000
306	B	596	LYS	1	0.951	0.998	22.408	0.202	0.202	0.000	0.000	0.000	0.000
307	B	597	LYS	1	1.000	0.984	26.288	0.160	0.160	0.000	0.000	0.000	0.000
308	B	598	GLU	-1	-0.918	-0.962	29.464	-0.158	-0.158	0.000	0.000	0.000	0.000
309	B	599	VAL	0	-0.061	-0.028	31.789	0.008	0.008	0.000	0.000	0.000	0.000
310	B	600	ILE	0	-0.049	-0.021	30.983	0.009	0.009	0.000	0.000	0.000	0.000
311	B	601	PRO	0	0.012	0.002	32.333	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	602	VAL	0	0.023	0.020	28.006	0.008	0.008	0.000	0.000	0.000	0.000
313	B	603	THR	0	-0.087	-0.027	27.838	0.000	0.000	0.000	0.000	0.000	0.000
314	B	604	HIS	0	-0.018	-0.015	31.170	-0.007	-0.007	0.000	0.000	0.000	0.000
315	B	605	ASN	0	-0.027	-0.025	33.533	-0.009	-0.009	0.000	0.000	0.000	0.000
316	B	606	LEU	0	-0.008	0.006	36.177	0.007	0.007	0.000	0.000	0.000	0.000
317	B	607	THR	0	-0.034	-0.008	38.186	-0.005	-0.005	0.000	0.000	0.000	0.000
318	B	608	LEU	0	0.008	0.020	39.726	0.006	0.006	0.000	0.000	0.000	0.000
319	B	609	ARG	1	0.950	0.954	42.875	0.054	0.054	0.000	0.000	0.000	0.000
320	B	610	LYN	0	0.061	0.058	46.027	0.004	0.004	0.000	0.000	0.000	0.000
321	B	611	THR	0	-0.048	-0.012	48.562	-0.003	-0.003	0.000	0.000	0.000	0.000
322	B	612	VAL	0	0.026	0.031	52.217	0.002	0.002	0.000	0.000	0.000	0.000
323	B	613	THR	0	-0.091	-0.077	54.882	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	614	GLY	0	0.059	0.037	58.570	0.001	0.001	0.000	0.000	0.000	0.000
325	B	615	LEU	0	-0.061	-0.055	61.391	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	616	ALA	0	-0.057	-0.016	62.246	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	617	GLY	0	0.028	0.019	58.227	0.001	0.001	0.000	0.000	0.000	0.000
328	B	618	ASP	-1	-0.852	-0.940	54.978	-0.033	-0.033	0.000	0.000	0.000	0.000
329	B	619	ARG	1	0.872	0.933	54.053	0.033	0.033	0.000	0.000	0.000	0.000
330	B	620	THR	0	-0.057	-0.033	51.368	-0.003	-0.003	0.000	0.000	0.000	0.000
331	B	621	LYS	1	0.886	0.972	50.183	0.023	0.023	0.000	0.000	0.000	0.000
332	B	622	ASP	-1	-0.895	-0.949	45.478	-0.048	-0.048	0.000	0.000	0.000	0.000
333	B	623	PHE	0	-0.047	-0.031	47.257	0.004	0.004	0.000	0.000	0.000	0.000
334	B	624	HIS	0	-0.036	-0.041	42.365	-0.006	-0.006	0.000	0.000	0.000	0.000
335	B	625	PHE	0	0.008	-0.009	41.610	0.003	0.003	0.000	0.000	0.000	0.000
336	B	626	GLU	-1	-0.960	-0.977	39.039	0.000	0.000	0.000	0.000	0.000	0.000
337	B	627	ILE	0	-0.006	-0.019	36.292	0.001	0.001	0.000	0.000	0.000	0.000
338	B	628	GLU	-1	-0.909	-0.964	35.393	0.019	0.019	0.000	0.000	0.000	0.000
339	B	629	LEU	0	-0.034	-0.020	32.189	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	630	LYS	1	0.941	0.970	32.159	-0.028	-0.028	0.000	0.000	0.000	0.000
341	B	631	ASN	0	0.039	0.021	27.165	-0.007	-0.007	0.000	0.000	0.000	0.000
342	B	632	ASN	0	0.031	0.006	29.485	0.009	0.009	0.000	0.000	0.000	0.000
343	B	633	LYS	1	0.905	0.963	26.085	-0.038	-0.038	0.000	0.000	0.000	0.000
344	B	634	GLN	0	-0.030	-0.011	31.193	0.009	0.009	0.000	0.000	0.000	0.000
345	B	635	GLU	-1	-0.924	-0.966	26.490	0.081	0.081	0.000	0.000	0.000	0.000
346	B	636	LEU	0	-0.037	-0.017	29.958	-0.012	-0.012	0.000	0.000	0.000	0.000
347	B	637	LEU	0	0.012	0.007	27.446	0.004	0.004	0.000	0.000	0.000	0.000
348	B	638	SER	0	-0.006	-0.009	24.849	-0.004	-0.004	0.000	0.000	0.000	0.000
349	B	639	GLN	0	0.021	0.016	23.729	0.018	0.018	0.000	0.000	0.000	0.000
350	B	640	THR	0	-0.032	-0.034	23.817	-0.006	-0.006	0.000	0.000	0.000	0.000
351	B	641	VAL	0	0.007	0.007	25.717	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	642	LYS	1	0.964	0.979	25.677	0.209	0.209	0.000	0.000	0.000	0.000
353	B	643	THR	0	-0.036	-0.033	29.549	0.009	0.009	0.000	0.000	0.000	0.000
354	B	644	ASP	-1	-0.801	-0.899	32.814	-0.107	-0.107	0.000	0.000	0.000	0.000
355	B	645	LYS	1	0.875	0.942	34.988	0.080	0.080	0.000	0.000	0.000	0.000
356	B	646	THR	0	0.011	0.008	31.843	-0.008	-0.008	0.000	0.000	0.000	0.000
357	B	647	ASN	0	-0.012	0.001	26.546	0.010	0.010	0.000	0.000	0.000	0.000
358	B	648	LEU	0	0.001	0.002	29.662	0.006	0.006	0.000	0.000	0.000	0.000
359	B	649	GLU	-1	-0.883	-0.935	24.668	-0.061	-0.061	0.000	0.000	0.000	0.000
360	B	650	PHE	0	-0.039	-0.011	28.033	0.006	0.006	0.000	0.000	0.000	0.000
361	B	651	LYS	1	0.958	0.972	27.797	0.017	0.017	0.000	0.000	0.000	0.000
362	B	652	ASP	-1	-0.907	-0.956	28.594	0.066	0.066	0.000	0.000	0.000	0.000
363	B	653	GLY	0	-0.017	-0.004	29.937	0.001	0.001	0.000	0.000	0.000	0.000
364	B	654	LYS	1	0.928	0.976	31.795	-0.029	-0.029	0.000	0.000	0.000	0.000
365	B	655	ALA	0	0.034	0.023	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
366	B	656	THR	0	-0.033	-0.013	34.577	0.005	0.005	0.000	0.000	0.000	0.000
367	B	657	ILE	0	-0.004	0.010	36.659	-0.006	-0.006	0.000	0.000	0.000	0.000
368	B	658	ASN	0	-0.039	-0.027	38.999	0.003	0.003	0.000	0.000	0.000	0.000
369	B	659	LEU	0	-0.004	0.014	41.867	-0.006	-0.006	0.000	0.000	0.000	0.000
370	B	660	LYS	1	0.995	1.022	44.749	0.057	0.057	0.000	0.000	0.000	0.000
371	B	661	HIS	0	-0.009	-0.016	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	662	GLY	0	-0.048	-0.018	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	663	GLU	-1	-0.955	-0.970	44.281	-0.065	-0.065	0.000	0.000	0.000	0.000
374	B	664	SER	0	-0.013	-0.039	42.303	0.004	0.004	0.000	0.000	0.000	0.000
375	B	665	LEU	0	-0.054	-0.020	36.288	-0.004	-0.004	0.000	0.000	0.000	0.000
376	B	666	THR	0	-0.005	0.002	36.453	0.007	0.007	0.000	0.000	0.000	0.000
377	B	667	LEU	0	-0.007	-0.006	33.826	-0.007	-0.007	0.000	0.000	0.000	0.000
378	B	668	GLN	0	-0.004	-0.020	31.542	0.005	0.005	0.000	0.000	0.000	0.000
379	B	669	GLY	0	0.005	0.011	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
380	B	670	LEU	0	-0.009	0.002	28.663	0.003	0.003	0.000	0.000	0.000	0.000
381	B	671	PRO	0	0.011	0.005	28.095	-0.004	-0.004	0.000	0.000	0.000	0.000
382	B	672	GLU	-1	-0.765	-0.895	30.049	-0.045	-0.045	0.000	0.000	0.000	0.000
383	B	673	GLY	0	-0.036	-0.022	32.059	0.008	0.008	0.000	0.000	0.000	0.000
384	B	674	TYR	0	-0.017	0.000	32.650	0.008	0.008	0.000	0.000	0.000	0.000
385	B	675	SER	0	-0.023	-0.008	34.155	0.001	0.001	0.000	0.000	0.000	0.000
386	B	676	TYR	0	0.048	0.010	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
387	B	677	LEU	0	-0.021	-0.013	38.315	0.002	0.002	0.000	0.000	0.000	0.000
388	B	678	VAL	0	0.004	0.002	39.749	-0.002	-0.002	0.000	0.000	0.000	0.000
389	B	679	LYS	1	0.929	0.970	42.048	0.003	0.003	0.000	0.000	0.000	0.000
390	B	680	GLU	-1	-0.784	-0.885	43.989	-0.026	-0.026	0.000	0.000	0.000	0.000
391	B	681	THR	0	-0.069	-0.058	43.777	0.002	0.002	0.000	0.000	0.000	0.000
392	B	682	ASP	-1	-0.800	-0.878	46.925	-0.020	-0.020	0.000	0.000	0.000	0.000
393	B	683	SER	0	0.056	0.032	49.681	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	684	GLU	-1	-0.908	-0.952	51.775	-0.007	-0.007	0.000	0.000	0.000	0.000
395	B	685	GLY	0	-0.105	-0.055	55.126	-0.002	-0.002	0.000	0.000	0.000	0.000
396	B	686	TYR	0	-0.047	-0.029	55.068	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	687	LYS	1	0.930	0.970	56.431	0.014	0.014	0.000	0.000	0.000	0.000
398	B	688	VAL	0	0.047	0.026	51.237	-0.002	-0.002	0.000	0.000	0.000	0.000
399	B	689	LYS	1	0.909	0.965	54.053	0.022	0.022	0.000	0.000	0.000	0.000
400	B	690	VAL	0	0.040	0.025	47.688	-0.002	-0.002	0.000	0.000	0.000	0.000
401	B	691	ASN	0	-0.013	-0.011	47.061	0.000	0.000	0.000	0.000	0.000	0.000
402	B	692	SER	0	-0.034	-0.024	51.316	0.001	0.001	0.000	0.000	0.000	0.000
403	B	693	GLN	0	-0.033	-0.005	52.950	0.001	0.001	0.000	0.000	0.000	0.000
404	B	694	GLU	-1	-0.957	-0.980	53.954	-0.013	-0.013	0.000	0.000	0.000	0.000
405	B	695	VAL	0	0.007	0.024	50.375	0.002	0.002	0.000	0.000	0.000	0.000
406	B	696	ALA	0	0.014	0.015	53.449	0.000	0.000	0.000	0.000	0.000	0.000
407	B	697	ASN	0	-0.022	-0.019	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	698	ALA	0	0.039	0.003	49.719	0.001	0.001	0.000	0.000	0.000	0.000
409	B	699	THR	0	-0.012	-0.018	45.050	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	700	VAL	0	-0.040	-0.014	44.536	0.001	0.001	0.000	0.000	0.000	0.000
411	B	701	SER	0	-0.018	-0.016	42.347	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	702	LYS	1	0.934	0.981	41.723	0.024	0.024	0.000	0.000	0.000	0.000
413	B	703	THR	0	0.002	-0.014	39.313	-0.002	-0.002	0.000	0.000	0.000	0.000
414	B	704	GLY	0	0.000	0.011	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	705	ILE	0	-0.050	-0.020	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	706	THR	0	0.016	0.010	36.567	-0.001	-0.001	0.000	0.000	0.000	0.000
417	B	707	SER	0	-0.033	-0.018	38.256	-0.003	-0.003	0.000	0.000	0.000	0.000
418	B	708	ASP	-1	-0.808	-0.891	37.671	-0.078	-0.078	0.000	0.000	0.000	0.000
419	B	709	GLU	-1	-0.918	-0.953	39.746	-0.031	-0.031	0.000	0.000	0.000	0.000
420	B	710	THR	0	-0.041	-0.039	41.323	-0.006	-0.006	0.000	0.000	0.000	0.000
421	B	711	LEU	0	-0.039	0.003	42.329	0.005	0.005	0.000	0.000	0.000	0.000
422	B	712	ALA	0	-0.018	-0.019	45.370	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	713	PHE	0	0.028	0.010	44.975	0.003	0.003	0.000	0.000	0.000	0.000
424	B	714	GLU	-1	-0.873	-0.935	49.691	-0.029	-0.029	0.000	0.000	0.000	0.000
425	B	715	ASN	0	-0.024	-0.041	52.009	0.004	0.004	0.000	0.000	0.000	0.000
426	B	716	ASN	0	-0.057	-0.019	54.380	0.000	0.000	0.000	0.000	0.000	0.000
427	B	717	LYS	1	0.961	0.968	58.166	0.019	0.019	0.000	0.000	0.000	0.000
428	B	718	GLU	-1	-0.868	-0.942	60.490	-0.022	-0.022	0.000	0.000	0.000	0.000
429	B	719	PRO	0	-0.056	-0.019	64.183	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)