FMO DATABASE

FMODB ID: 17L9Z

Calculation Name: 2O1T-A-Xray372

Preferred Name: Heat shock protein 90 beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2O1T

Chain ID: A

ChEMBL ID: CHEMBL4748

UniProt ID: P41148

Base Structure: X-ray

Registration Date: 2023-09-19

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	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7002450.976264
FMO2-HF: Nuclear repulsion	6833321.457323
FMO2-HF: Total energy	-169129.51894
FMO2-MP2: Total energy	-169624.067707

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(A:340:LYS)

Summations of interaction energy for fragment #1(A:340:LYS)

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.
-16.464	-9.78	1.938	-2.543	-6.08	-0.011

Interaction energy analysis for fragmet #1(A:340:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.955 / q_NPA : 0.960

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	A	342	ILE	0	0.079	0.034	3.214	-10.115	-8.053	0.052	-1.049	-1.066	-0.003
4	A	343	TRP	0	-0.015	-0.001	5.873	-2.019	-2.019	0.000	0.000	0.000	0.000
5	A	344	GLN	0	-0.066	-0.067	3.121	-4.030	-3.234	0.102	-0.178	-0.720	0.000
6	A	345	ARG	1	0.819	0.931	2.378	28.498	30.888	1.614	-1.071	-2.932	-0.009
7	A	346	PRO	0	0.003	-0.001	3.276	8.305	8.639	0.043	0.095	-0.472	-0.002
8	A	347	SER	0	0.030	0.001	6.493	0.399	0.399	0.000	0.000	0.000	0.000
9	A	348	LYS	1	0.943	0.965	9.715	28.185	28.185	0.000	0.000	0.000	0.000
10	A	349	GLU	-1	-0.925	-0.960	5.179	-49.665	-49.622	-0.001	0.000	-0.042	0.000
11	A	350	VAL	0	-0.095	-0.029	7.097	-1.270	-1.270	0.000	0.000	0.000	0.000
12	A	351	GLU	-1	-0.853	-0.918	9.599	-20.008	-20.008	0.000	0.000	0.000	0.000
13	A	352	ASP	-1	-0.840	-0.934	12.988	-17.284	-17.284	0.000	0.000	0.000	0.000
14	A	353	ASP	-1	-0.850	-0.927	15.574	-17.061	-17.061	0.000	0.000	0.000	0.000
15	A	354	GLU	-1	-0.849	-0.944	9.357	-29.669	-29.669	0.000	0.000	0.000	0.000
16	A	355	TYR	0	-0.037	-0.016	10.034	-0.712	-0.712	0.000	0.000	0.000	0.000
17	A	356	LYS	1	0.893	0.944	13.361	16.202	16.202	0.000	0.000	0.000	0.000
18	A	357	ALA	0	-0.022	0.002	13.485	0.872	0.872	0.000	0.000	0.000	0.000
19	A	358	PHE	0	-0.036	-0.024	10.160	0.191	0.191	0.000	0.000	0.000	0.000
20	A	359	TYR	0	0.044	0.036	13.346	0.296	0.296	0.000	0.000	0.000	0.000
21	A	360	LYS	1	0.980	1.004	16.621	14.465	14.465	0.000	0.000	0.000	0.000
22	A	361	SER	0	-0.097	-0.062	13.696	0.489	0.489	0.000	0.000	0.000	0.000
23	A	362	PHE	0	-0.075	-0.043	14.900	0.391	0.391	0.000	0.000	0.000	0.000
24	A	363	SER	0	-0.046	-0.028	17.325	0.572	0.572	0.000	0.000	0.000	0.000
25	A	364	LYS	1	0.953	0.989	20.020	12.749	12.749	0.000	0.000	0.000	0.000
26	A	365	GLU	-1	-0.861	-0.928	21.781	-12.023	-12.023	0.000	0.000	0.000	0.000
27	A	366	SER	0	-0.111	-0.061	22.357	0.158	0.158	0.000	0.000	0.000	0.000
28	A	367	ASP	-1	-0.881	-0.941	23.424	-11.450	-11.450	0.000	0.000	0.000	0.000
29	A	368	ASP	-1	-0.889	-0.959	21.471	-14.203	-14.203	0.000	0.000	0.000	0.000
30	A	369	PRO	0	-0.043	-0.005	18.659	0.399	0.399	0.000	0.000	0.000	0.000
31	A	370	MET	0	-0.045	-0.012	21.961	0.104	0.104	0.000	0.000	0.000	0.000
32	A	371	ALA	0	-0.039	-0.027	21.247	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	372	TYR	0	-0.020	-0.012	14.582	-0.302	-0.302	0.000	0.000	0.000	0.000
34	A	373	ILE	0	-0.030	-0.016	15.985	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	374	HIS	0	0.005	0.009	7.593	-0.982	-0.982	0.000	0.000	0.000	0.000
36	A	375	PHE	0	-0.059	-0.046	12.470	0.296	0.296	0.000	0.000	0.000	0.000
37	A	376	THR	0	0.038	0.011	9.835	-1.702	-1.702	0.000	0.000	0.000	0.000
38	A	377	ALA	0	-0.093	-0.039	11.909	1.381	1.381	0.000	0.000	0.000	0.000
39	A	378	GLU	-1	-0.849	-0.930	12.980	-22.824	-22.824	0.000	0.000	0.000	0.000
40	A	379	GLY	0	-0.060	-0.041	16.564	1.069	1.069	0.000	0.000	0.000	0.000
41	A	380	GLU	-1	-0.930	-0.961	19.672	-12.415	-12.415	0.000	0.000	0.000	0.000
42	A	381	VAL	0	-0.044	-0.026	17.688	0.256	0.256	0.000	0.000	0.000	0.000
43	A	382	THR	0	0.001	0.018	13.397	0.016	0.016	0.000	0.000	0.000	0.000
44	A	383	PHE	0	-0.014	-0.020	12.481	0.607	0.607	0.000	0.000	0.000	0.000
45	A	384	LYS	1	0.910	0.980	5.797	39.098	39.098	0.000	0.000	0.000	0.000
46	A	385	SER	0	-0.064	-0.069	10.803	1.500	1.500	0.000	0.000	0.000	0.000
47	A	386	ILE	0	0.028	0.024	9.056	-0.862	-0.862	0.000	0.000	0.000	0.000
48	A	387	LEU	0	-0.057	-0.011	13.241	0.761	0.761	0.000	0.000	0.000	0.000
49	A	388	PHE	0	0.050	-0.001	14.044	-0.346	-0.346	0.000	0.000	0.000	0.000
50	A	389	VAL	0	-0.013	-0.008	18.995	0.482	0.482	0.000	0.000	0.000	0.000
51	A	390	PRO	0	0.003	0.014	22.691	-0.222	-0.222	0.000	0.000	0.000	0.000
52	A	391	THR	0	0.049	-0.008	24.116	0.172	0.172	0.000	0.000	0.000	0.000
53	A	392	SER	0	0.023	0.027	27.070	0.434	0.434	0.000	0.000	0.000	0.000
54	A	393	ALA	0	0.032	0.010	28.031	-0.342	-0.342	0.000	0.000	0.000	0.000
55	A	394	PRO	0	-0.068	-0.016	29.702	0.086	0.086	0.000	0.000	0.000	0.000
56	A	408	TYR	0	0.030	0.010	21.346	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	409	ILE	0	-0.011	-0.014	17.819	-0.563	-0.563	0.000	0.000	0.000	0.000
58	A	410	LYS	1	0.896	0.963	13.883	17.156	17.156	0.000	0.000	0.000	0.000
59	A	411	LEU	0	0.028	0.017	15.277	-0.959	-0.959	0.000	0.000	0.000	0.000
60	A	412	TYR	0	-0.039	-0.024	9.927	0.276	0.276	0.000	0.000	0.000	0.000
61	A	413	VAL	0	0.014	0.008	13.182	-0.245	-0.245	0.000	0.000	0.000	0.000
62	A	414	ARG	1	0.915	0.945	11.383	17.901	17.901	0.000	0.000	0.000	0.000
63	A	415	ARG	1	0.912	0.959	2.856	41.696	42.755	0.128	-0.340	-0.848	0.003
64	A	416	VAL	0	-0.009	0.015	8.909	0.070	0.070	0.000	0.000	0.000	0.000
65	A	417	PHE	0	-0.031	-0.026	11.620	0.049	0.049	0.000	0.000	0.000	0.000
66	A	418	ILE	0	-0.035	-0.019	13.321	0.734	0.734	0.000	0.000	0.000	0.000
67	A	419	THR	0	0.018	0.001	16.848	0.794	0.794	0.000	0.000	0.000	0.000
68	A	420	ASP	-1	-0.879	-0.954	18.048	-14.249	-14.249	0.000	0.000	0.000	0.000
69	A	421	ASP	-1	-0.881	-0.922	20.118	-11.080	-11.080	0.000	0.000	0.000	0.000
70	A	422	PHE	0	-0.071	-0.045	22.003	0.403	0.403	0.000	0.000	0.000	0.000
71	A	423	HIS	0	0.048	0.017	23.731	-0.279	-0.279	0.000	0.000	0.000	0.000
72	A	424	ASP	-1	-0.953	-0.963	26.425	-10.954	-10.954	0.000	0.000	0.000	0.000
73	A	425	MET	0	0.026	0.004	19.474	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	426	MET	0	-0.018	0.000	22.856	-0.398	-0.398	0.000	0.000	0.000	0.000
75	A	427	PRO	0	-0.042	-0.031	25.391	0.381	0.381	0.000	0.000	0.000	0.000
76	A	428	LYS	1	0.952	0.970	28.780	8.685	8.685	0.000	0.000	0.000	0.000
77	A	429	TYR	0	-0.030	-0.017	29.885	-0.180	-0.180	0.000	0.000	0.000	0.000
78	A	430	LEU	0	0.019	-0.006	25.511	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	431	ASN	0	0.008	0.009	25.658	-0.572	-0.572	0.000	0.000	0.000	0.000
80	A	432	PHE	0	0.023	0.022	25.803	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	433	VAL	0	-0.049	-0.020	20.569	-0.330	-0.330	0.000	0.000	0.000	0.000
82	A	434	LYS	1	0.985	1.015	19.722	12.526	12.526	0.000	0.000	0.000	0.000
83	A	435	GLY	0	0.019	-0.007	15.978	-0.477	-0.477	0.000	0.000	0.000	0.000
84	A	436	VAL	0	-0.016	0.009	10.713	0.458	0.458	0.000	0.000	0.000	0.000
85	A	437	VAL	0	0.007	0.020	13.866	-0.319	-0.319	0.000	0.000	0.000	0.000
86	A	438	ASP	-1	-0.774	-0.878	8.432	-27.306	-27.306	0.000	0.000	0.000	0.000
87	A	439	SER	0	0.025	0.005	11.737	-0.644	-0.644	0.000	0.000	0.000	0.000
88	A	440	ASP	-1	-0.865	-0.950	12.002	-23.329	-23.329	0.000	0.000	0.000	0.000
89	A	441	ASP	-1	-0.833	-0.900	14.094	-17.238	-17.238	0.000	0.000	0.000	0.000
90	A	442	LEU	0	-0.061	-0.037	17.615	0.952	0.952	0.000	0.000	0.000	0.000
91	A	443	PRO	0	-0.007	0.000	19.023	-0.423	-0.423	0.000	0.000	0.000	0.000
92	A	444	LEU	0	0.007	0.003	15.424	0.136	0.136	0.000	0.000	0.000	0.000
93	A	445	ASN	0	-0.018	-0.009	18.873	0.211	0.211	0.000	0.000	0.000	0.000
94	A	446	VAL	0	0.024	0.015	21.614	0.477	0.477	0.000	0.000	0.000	0.000
95	A	447	SER	0	0.008	-0.001	23.644	-0.294	-0.294	0.000	0.000	0.000	0.000
96	A	448	ARG	1	1.013	0.982	22.501	11.119	11.119	0.000	0.000	0.000	0.000
97	A	449	GLU	-1	-0.891	-0.915	25.479	-9.352	-9.352	0.000	0.000	0.000	0.000
98	A	450	THR	0	-0.023	-0.028	26.811	0.053	0.053	0.000	0.000	0.000	0.000
99	A	451	LEU	0	-0.042	-0.036	20.146	0.010	0.010	0.000	0.000	0.000	0.000
100	A	452	GLN	0	-0.026	0.006	24.504	-0.291	-0.291	0.000	0.000	0.000	0.000
101	A	453	GLN	0	0.016	0.011	26.277	0.095	0.095	0.000	0.000	0.000	0.000
102	A	454	HIS	0	0.012	0.018	25.103	0.055	0.055	0.000	0.000	0.000	0.000
103	A	455	LYS	1	0.927	0.961	25.646	11.706	11.706	0.000	0.000	0.000	0.000
104	A	456	LEU	0	-0.019	-0.033	21.049	0.170	0.170	0.000	0.000	0.000	0.000
105	A	457	LEU	0	0.071	0.054	22.570	-0.545	-0.545	0.000	0.000	0.000	0.000
106	A	458	LYS	1	1.002	0.992	24.249	9.633	9.633	0.000	0.000	0.000	0.000
107	A	459	VAL	0	-0.074	-0.041	22.736	0.112	0.112	0.000	0.000	0.000	0.000
108	A	460	ILE	0	0.052	0.023	18.438	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	461	ARG	1	0.959	1.007	21.474	10.698	10.698	0.000	0.000	0.000	0.000
110	A	462	LYS	1	0.954	0.966	23.808	11.239	11.239	0.000	0.000	0.000	0.000
111	A	463	LYS	1	0.901	0.960	19.338	15.416	15.416	0.000	0.000	0.000	0.000
112	A	464	LEU	0	0.062	0.044	17.550	-0.286	-0.286	0.000	0.000	0.000	0.000
113	A	465	VAL	0	0.036	0.047	20.743	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	466	ARG	1	0.861	0.908	23.479	12.451	12.451	0.000	0.000	0.000	0.000
115	A	467	LYS	1	0.927	0.993	17.099	16.957	16.957	0.000	0.000	0.000	0.000
116	A	468	THR	0	0.030	-0.013	20.981	-0.215	-0.215	0.000	0.000	0.000	0.000
117	A	469	LEU	0	-0.004	-0.014	22.450	0.214	0.214	0.000	0.000	0.000	0.000
118	A	470	ASP	-1	-0.924	-0.957	21.613	-13.232	-13.232	0.000	0.000	0.000	0.000
119	A	471	MET	0	-0.086	-0.020	20.416	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	472	ILE	0	0.014	-0.001	22.185	0.183	0.183	0.000	0.000	0.000	0.000
121	A	473	LYS	1	0.830	0.912	25.744	11.061	11.061	0.000	0.000	0.000	0.000
122	A	474	LYS	1	0.909	0.967	19.353	15.475	15.475	0.000	0.000	0.000	0.000
123	A	475	ILE	0	-0.032	0.001	24.323	-0.417	-0.417	0.000	0.000	0.000	0.000
124	A	476	ALA	0	-0.050	-0.018	26.736	0.380	0.380	0.000	0.000	0.000	0.000
125	A	477	ASP	-1	-0.854	-0.934	28.723	-9.721	-9.721	0.000	0.000	0.000	0.000
126	A	478	GLU	-1	-0.849	-0.919	31.540	-10.019	-10.019	0.000	0.000	0.000	0.000
127	A	479	LYS	1	0.955	0.963	25.537	11.976	11.976	0.000	0.000	0.000	0.000
128	A	480	TYR	0	-0.063	-0.042	29.701	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	481	ASN	0	0.044	-0.001	31.743	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	482	ASP	-1	-0.872	-0.920	34.483	-8.542	-8.542	0.000	0.000	0.000	0.000
131	A	483	THR	0	-0.066	-0.034	29.617	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	484	PHE	0	0.029	-0.007	27.437	0.049	0.049	0.000	0.000	0.000	0.000
133	A	485	TRP	0	0.001	0.020	30.800	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	486	LYS	1	0.946	0.973	34.175	8.563	8.563	0.000	0.000	0.000	0.000
135	A	487	GLU	-1	-0.900	-0.941	31.075	-9.386	-9.386	0.000	0.000	0.000	0.000
136	A	488	PHE	0	-0.003	-0.009	27.727	0.020	0.020	0.000	0.000	0.000	0.000
137	A	489	GLY	0	0.030	0.010	32.130	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	490	THR	0	-0.010	-0.029	34.988	0.132	0.132	0.000	0.000	0.000	0.000
139	A	491	ASN	0	0.017	0.012	30.607	0.302	0.302	0.000	0.000	0.000	0.000
140	A	492	ILE	0	-0.013	0.003	30.268	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	493	LYS	1	0.865	0.913	33.642	7.940	7.940	0.000	0.000	0.000	0.000
142	A	494	LEU	0	-0.008	0.002	34.809	0.142	0.142	0.000	0.000	0.000	0.000
143	A	495	GLY	0	0.023	0.016	33.234	0.045	0.045	0.000	0.000	0.000	0.000
144	A	496	VAL	0	-0.012	-0.002	34.073	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	497	ILE	0	-0.019	0.005	36.699	0.134	0.134	0.000	0.000	0.000	0.000
146	A	498	GLU	-1	-0.897	-0.968	33.907	-9.030	-9.030	0.000	0.000	0.000	0.000
147	A	499	ASP	-1	-0.829	-0.918	30.215	-10.326	-10.326	0.000	0.000	0.000	0.000
148	A	500	HIS	0	0.010	0.002	33.376	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	501	SER	0	-0.047	-0.021	31.548	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	502	ASN	0	-0.059	-0.048	27.923	-0.249	-0.249	0.000	0.000	0.000	0.000
151	A	503	ARG	1	0.951	0.987	31.673	8.075	8.075	0.000	0.000	0.000	0.000
152	A	504	THR	0	0.048	0.016	35.039	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	505	ARG	1	0.885	0.956	25.753	11.470	11.470	0.000	0.000	0.000	0.000
154	A	506	LEU	0	0.060	0.022	30.734	-0.123	-0.123	0.000	0.000	0.000	0.000
155	A	507	ALA	0	0.021	0.020	33.041	0.089	0.089	0.000	0.000	0.000	0.000
156	A	508	LYS	1	0.967	0.976	33.305	8.979	8.979	0.000	0.000	0.000	0.000
157	A	509	LEU	0	-0.026	-0.006	29.584	0.007	0.007	0.000	0.000	0.000	0.000
158	A	510	LEU	0	-0.037	0.014	33.717	0.006	0.006	0.000	0.000	0.000	0.000
159	A	511	ARG	1	0.854	0.927	34.051	9.012	9.012	0.000	0.000	0.000	0.000
160	A	512	PHE	0	0.015	0.006	39.070	0.020	0.020	0.000	0.000	0.000	0.000
161	A	513	GLN	0	0.088	0.052	42.738	0.019	0.019	0.000	0.000	0.000	0.000
162	A	514	SER	0	-0.007	-0.024	45.761	0.037	0.037	0.000	0.000	0.000	0.000
163	A	515	SER	0	0.016	0.012	48.479	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	516	HIS	0	-0.018	0.012	47.664	0.151	0.151	0.000	0.000	0.000	0.000
165	A	517	HIS	0	0.062	0.034	47.776	0.073	0.073	0.000	0.000	0.000	0.000
166	A	518	PRO	0	-0.020	-0.019	49.354	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	519	SER	0	-0.044	-0.033	46.109	0.060	0.060	0.000	0.000	0.000	0.000
168	A	520	ASP	-1	-0.900	-0.928	43.900	-7.258	-7.258	0.000	0.000	0.000	0.000
169	A	521	ILE	0	-0.053	-0.030	38.190	0.079	0.079	0.000	0.000	0.000	0.000
170	A	522	THR	0	0.014	-0.003	41.632	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	523	SER	0	-0.032	-0.013	37.916	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	524	LEU	0	0.017	-0.015	39.403	0.189	0.189	0.000	0.000	0.000	0.000
173	A	525	ASP	-1	-0.871	-0.947	37.379	-8.311	-8.311	0.000	0.000	0.000	0.000
174	A	526	GLN	0	0.048	0.030	40.256	0.170	0.170	0.000	0.000	0.000	0.000
175	A	527	TYR	0	-0.011	-0.006	42.486	0.202	0.202	0.000	0.000	0.000	0.000
176	A	528	VAL	0	-0.022	-0.043	43.259	0.185	0.185	0.000	0.000	0.000	0.000
177	A	529	GLU	-1	-0.975	-0.976	43.090	-7.310	-7.310	0.000	0.000	0.000	0.000
178	A	530	ARG	1	0.850	0.934	44.268	7.143	7.143	0.000	0.000	0.000	0.000
179	A	531	MET	0	-0.118	-0.026	48.439	0.124	0.124	0.000	0.000	0.000	0.000
180	A	532	LYS	1	0.917	0.960	50.589	5.697	5.697	0.000	0.000	0.000	0.000
181	A	533	GLU	-1	-0.884	-0.947	53.048	-6.049	-6.049	0.000	0.000	0.000	0.000
182	A	534	LYS	1	0.907	0.952	54.392	5.392	5.392	0.000	0.000	0.000	0.000
183	A	535	GLN	0	-0.051	0.001	51.707	0.065	0.065	0.000	0.000	0.000	0.000
184	A	536	ASP	-1	-0.826	-0.931	51.374	-6.030	-6.030	0.000	0.000	0.000	0.000
185	A	537	LYS	1	0.813	0.915	50.947	5.871	5.871	0.000	0.000	0.000	0.000
186	A	538	ILE	0	0.065	0.036	45.125	0.023	0.023	0.000	0.000	0.000	0.000
187	A	539	TYR	0	-0.023	-0.020	49.281	0.036	0.036	0.000	0.000	0.000	0.000
188	A	540	PHE	0	0.019	0.020	48.785	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	541	MET	0	-0.004	0.009	50.785	0.130	0.130	0.000	0.000	0.000	0.000
190	A	542	ALA	0	-0.017	0.000	50.451	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	543	GLY	0	0.026	0.005	50.729	0.151	0.151	0.000	0.000	0.000	0.000
192	A	544	SER	0	-0.045	-0.012	50.597	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	545	SER	0	0.027	0.006	50.367	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	546	ARG	1	0.905	0.958	48.732	6.438	6.438	0.000	0.000	0.000	0.000
195	A	547	LYS	1	0.999	1.001	51.548	5.698	5.698	0.000	0.000	0.000	0.000
196	A	548	GLU	-1	-0.869	-0.917	54.570	-5.646	-5.646	0.000	0.000	0.000	0.000
197	A	549	ALA	0	-0.018	-0.024	52.721	0.086	0.086	0.000	0.000	0.000	0.000
198	A	550	GLU	-1	-0.900	-0.963	54.302	-5.863	-5.863	0.000	0.000	0.000	0.000
199	A	551	SER	0	-0.029	-0.026	56.101	0.110	0.110	0.000	0.000	0.000	0.000
200	A	552	SER	0	-0.035	-0.011	57.868	0.150	0.150	0.000	0.000	0.000	0.000
201	A	553	PRO	0	0.078	0.035	59.734	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	554	PHE	0	-0.045	-0.028	58.443	0.013	0.013	0.000	0.000	0.000	0.000
203	A	555	VAL	0	0.009	0.001	55.774	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	556	GLU	-1	-0.708	-0.808	58.663	-4.963	-4.963	0.000	0.000	0.000	0.000
205	A	557	ARG	1	0.903	0.958	61.946	4.902	4.902	0.000	0.000	0.000	0.000
206	A	558	LEU	0	-0.004	-0.008	57.206	0.002	0.002	0.000	0.000	0.000	0.000
207	A	559	LEU	0	0.065	0.038	55.438	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	560	LYS	1	0.973	1.006	58.700	4.801	4.801	0.000	0.000	0.000	0.000
209	A	561	LYS	1	0.811	0.903	60.370	5.093	5.093	0.000	0.000	0.000	0.000
210	A	562	GLY	0	-0.001	-0.004	58.227	0.004	0.004	0.000	0.000	0.000	0.000
211	A	563	TYR	0	-0.061	-0.029	54.970	-0.101	-0.101	0.000	0.000	0.000	0.000
212	A	564	GLU	-1	-0.763	-0.866	48.076	-6.677	-6.677	0.000	0.000	0.000	0.000
213	A	565	VAL	0	-0.040	-0.030	51.854	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	566	ILE	0	0.012	-0.009	44.968	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	567	TYR	0	-0.014	-0.017	48.226	0.115	0.115	0.000	0.000	0.000	0.000
216	A	568	LEU	0	-0.069	-0.033	45.092	-0.149	-0.149	0.000	0.000	0.000	0.000
217	A	569	THR	0	0.008	-0.010	46.235	0.127	0.127	0.000	0.000	0.000	0.000
218	A	570	GLU	-1	-0.911	-0.932	42.213	-7.260	-7.260	0.000	0.000	0.000	0.000
219	A	571	PRO	0	-0.014	-0.007	43.741	0.077	0.077	0.000	0.000	0.000	0.000
220	A	572	VAL	0	0.018	-0.011	40.087	0.054	0.054	0.000	0.000	0.000	0.000
221	A	573	ASP	-1	-0.716	-0.862	42.672	-7.444	-7.444	0.000	0.000	0.000	0.000
222	A	574	GLU	-1	-0.787	-0.919	44.143	-6.281	-6.281	0.000	0.000	0.000	0.000
223	A	575	TYR	0	-0.003	-0.019	43.977	0.029	0.029	0.000	0.000	0.000	0.000
224	A	576	CYS	0	-0.017	-0.004	40.406	-0.162	-0.162	0.000	0.000	0.000	0.000
225	A	577	ILE	0	-0.031	-0.013	42.187	-0.068	-0.068	0.000	0.000	0.000	0.000
226	A	578	GLN	0	0.010	0.023	44.291	0.112	0.112	0.000	0.000	0.000	0.000
227	A	579	ALA	0	-0.064	-0.023	41.589	0.052	0.052	0.000	0.000	0.000	0.000
228	A	580	LEU	0	-0.038	-0.024	39.337	-0.255	-0.255	0.000	0.000	0.000	0.000
229	A	581	PRO	0	-0.022	-0.011	42.108	0.124	0.124	0.000	0.000	0.000	0.000
230	A	582	GLU	-1	-0.859	-0.930	42.426	-7.135	-7.135	0.000	0.000	0.000	0.000
231	A	583	PHE	0	-0.013	-0.018	38.120	-0.248	-0.248	0.000	0.000	0.000	0.000
232	A	584	ASP	-1	-0.905	-0.935	41.316	-7.574	-7.574	0.000	0.000	0.000	0.000
233	A	585	GLY	0	0.037	0.015	42.421	0.155	0.155	0.000	0.000	0.000	0.000
234	A	586	LYS	1	0.881	0.955	45.385	6.832	6.832	0.000	0.000	0.000	0.000
235	A	587	ARG	1	0.838	0.916	46.189	6.755	6.755	0.000	0.000	0.000	0.000
236	A	588	PHE	0	0.059	0.025	43.110	0.068	0.068	0.000	0.000	0.000	0.000
237	A	589	GLN	0	-0.059	-0.037	48.959	0.093	0.093	0.000	0.000	0.000	0.000
238	A	590	ASN	0	0.055	0.042	52.374	0.050	0.050	0.000	0.000	0.000	0.000
239	A	591	VAL	0	-0.018	-0.024	53.415	0.114	0.114	0.000	0.000	0.000	0.000
240	A	592	ALA	0	0.019	0.008	55.955	0.113	0.113	0.000	0.000	0.000	0.000
241	A	593	LYS	1	0.848	0.947	53.082	6.021	6.021	0.000	0.000	0.000	0.000
242	A	594	GLU	-1	-0.852	-0.935	58.271	-5.082	-5.082	0.000	0.000	0.000	0.000
243	A	595	GLY	0	0.026	0.001	57.704	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	596	VAL	0	-0.085	-0.039	57.466	-0.065	-0.065	0.000	0.000	0.000	0.000
245	A	597	LYS	1	0.906	0.959	55.805	5.788	5.788	0.000	0.000	0.000	0.000
246	A	598	PHE	0	0.007	-0.011	60.328	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	599	ASP	-1	-0.895	-0.936	61.085	-5.245	-5.245	0.000	0.000	0.000	0.000
248	A	600	GLU	-1	-0.905	-0.967	63.016	-4.824	-4.824	0.000	0.000	0.000	0.000
249	A	601	SER	0	-0.002	-0.008	65.952	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	602	GLU	-1	-0.851	-0.937	68.793	-4.660	-4.660	0.000	0.000	0.000	0.000
251	A	603	LYS	1	0.857	0.913	72.014	4.221	4.221	0.000	0.000	0.000	0.000
252	A	604	THR	0	-0.037	-0.013	69.047	0.054	0.054	0.000	0.000	0.000	0.000
253	A	605	LYS	1	0.857	0.940	66.610	4.818	4.818	0.000	0.000	0.000	0.000
254	A	606	GLU	-1	-0.745	-0.865	71.721	-4.192	-4.192	0.000	0.000	0.000	0.000
255	A	607	SER	0	-0.022	-0.004	74.274	0.061	0.061	0.000	0.000	0.000	0.000
256	A	608	ARG	1	0.908	0.954	67.552	4.711	4.711	0.000	0.000	0.000	0.000
257	A	609	GLU	-1	-0.892	-0.950	72.187	-4.454	-4.454	0.000	0.000	0.000	0.000
258	A	610	ALA	0	-0.007	-0.002	74.855	0.046	0.046	0.000	0.000	0.000	0.000
259	A	611	ILE	0	-0.044	-0.023	75.244	0.046	0.046	0.000	0.000	0.000	0.000
260	A	612	GLU	-1	-0.951	-0.995	71.218	-4.505	-4.505	0.000	0.000	0.000	0.000
261	A	613	LYS	1	0.945	0.977	76.044	4.130	4.130	0.000	0.000	0.000	0.000
262	A	614	GLU	-1	-0.971	-0.970	79.524	-3.957	-3.957	0.000	0.000	0.000	0.000
263	A	615	PHE	0	-0.032	-0.038	77.083	0.035	0.035	0.000	0.000	0.000	0.000
264	A	616	GLU	-1	-0.908	-0.939	78.331	-4.080	-4.080	0.000	0.000	0.000	0.000
265	A	617	PRO	0	0.014	0.007	79.383	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	618	LEU	0	0.000	0.001	77.590	0.008	0.008	0.000	0.000	0.000	0.000
267	A	619	LEU	0	-0.047	-0.041	74.272	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	620	ASN	0	0.048	0.011	76.817	-0.090	-0.090	0.000	0.000	0.000	0.000
269	A	621	TRP	0	0.017	0.033	79.188	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	622	MET	0	-0.050	-0.029	75.650	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	623	LYS	1	0.838	0.913	72.699	4.368	4.368	0.000	0.000	0.000	0.000
272	A	624	ASP	-1	-0.881	-0.948	76.437	-4.098	-4.098	0.000	0.000	0.000	0.000
273	A	625	LYS	1	0.814	0.894	79.780	3.781	3.781	0.000	0.000	0.000	0.000
274	A	626	ALA	0	0.019	0.022	79.136	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	627	LEU	0	-0.060	-0.034	73.980	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	628	LYS	1	0.991	1.008	75.074	3.981	3.981	0.000	0.000	0.000	0.000
277	A	629	ASP	-1	-0.950	-0.989	73.937	-4.250	-4.250	0.000	0.000	0.000	0.000
278	A	630	LYS	1	0.862	0.950	71.813	4.316	4.316	0.000	0.000	0.000	0.000
279	A	631	ILE	0	-0.006	-0.004	69.689	-0.096	-0.096	0.000	0.000	0.000	0.000
280	A	632	GLU	-1	-0.988	-0.996	66.181	-4.821	-4.821	0.000	0.000	0.000	0.000
281	A	633	LYS	1	0.885	0.945	65.916	4.908	4.908	0.000	0.000	0.000	0.000
282	A	634	ALA	0	0.062	0.043	70.338	-0.062	-0.062	0.000	0.000	0.000	0.000
283	A	635	VAL	0	-0.001	-0.003	67.913	0.027	0.027	0.000	0.000	0.000	0.000
284	A	636	VAL	0	0.048	0.018	71.206	0.001	0.001	0.000	0.000	0.000	0.000
285	A	637	SER	0	-0.018	-0.012	66.075	-0.076	-0.076	0.000	0.000	0.000	0.000
286	A	638	GLN	0	-0.004	-0.019	65.344	0.076	0.076	0.000	0.000	0.000	0.000
287	A	639	ARG	1	0.828	0.909	59.617	5.216	5.216	0.000	0.000	0.000	0.000
288	A	640	LEU	0	-0.020	0.011	63.371	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	641	THR	0	-0.075	-0.050	64.756	0.031	0.031	0.000	0.000	0.000	0.000
290	A	642	GLU	-1	-0.935	-0.983	66.950	-4.595	-4.595	0.000	0.000	0.000	0.000
291	A	643	SER	0	-0.079	-0.061	65.930	0.064	0.064	0.000	0.000	0.000	0.000
292	A	644	PRO	0	-0.027	-0.006	68.621	0.007	0.007	0.000	0.000	0.000	0.000
293	A	645	CYS	0	0.000	-0.013	69.429	0.029	0.029	0.000	0.000	0.000	0.000
294	A	646	ALA	0	0.009	0.005	64.260	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	647	LEU	0	-0.037	-0.003	64.106	0.035	0.035	0.000	0.000	0.000	0.000
296	A	648	VAL	0	0.003	0.001	61.087	-0.105	-0.105	0.000	0.000	0.000	0.000
297	A	649	ALA	0	-0.014	0.003	58.766	0.060	0.060	0.000	0.000	0.000	0.000
298	A	650	SER	0	0.087	0.030	59.759	-0.054	-0.054	0.000	0.000	0.000	0.000
299	A	651	GLN	0	0.039	0.013	54.847	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	652	TYR	0	-0.035	-0.033	52.868	-0.154	-0.154	0.000	0.000	0.000	0.000
301	A	653	GLY	0	0.021	0.040	55.246	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	654	TRP	0	0.008	-0.014	53.318	-0.081	-0.081	0.000	0.000	0.000	0.000
303	A	655	SER	0	-0.014	-0.024	53.355	0.133	0.133	0.000	0.000	0.000	0.000
304	A	656	GLY	0	0.107	0.052	56.388	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	657	ASN	0	0.013	0.005	49.900	0.052	0.052	0.000	0.000	0.000	0.000
306	A	658	MET	0	-0.010	-0.011	48.689	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	659	GLU	-1	-0.880	-0.931	53.128	-5.341	-5.341	0.000	0.000	0.000	0.000
308	A	660	ARG	1	0.956	0.980	51.194	5.982	5.982	0.000	0.000	0.000	0.000
309	A	661	ILE	0	-0.033	-0.014	48.435	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	662	MET	0	-0.042	-0.012	50.099	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	663	LYS	1	0.971	0.976	52.824	5.331	5.331	0.000	0.000	0.000	0.000
312	A	664	ALA	0	0.007	0.023	52.196	0.039	0.039	0.000	0.000	0.000	0.000
313	A	665	GLN	0	0.036	0.014	47.612	-0.063	-0.063	0.000	0.000	0.000	0.000
314	A	666	ALA	0	-0.031	-0.027	50.960	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	667	TYR	0	-0.028	0.002	53.683	0.089	0.089	0.000	0.000	0.000	0.000
316	A	668	GLN	0	-0.036	-0.028	49.465	0.020	0.020	0.000	0.000	0.000	0.000
317	A	669	THR	0	-0.020	0.001	48.066	-0.095	-0.095	0.000	0.000	0.000	0.000
318	A	670	GLY	0	-0.023	-0.011	51.203	0.046	0.046	0.000	0.000	0.000	0.000
319	A	671	LYS	1	0.865	0.920	53.156	5.811	5.811	0.000	0.000	0.000	0.000
320	A	672	ASP	-1	-0.814	-0.873	56.698	-5.115	-5.115	0.000	0.000	0.000	0.000
321	A	673	ILE	0	-0.025	0.005	54.748	0.038	0.038	0.000	0.000	0.000	0.000
322	A	674	SER	0	-0.029	-0.043	58.301	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	675	THR	0	-0.005	-0.003	61.876	0.037	0.037	0.000	0.000	0.000	0.000
324	A	676	ASN	0	-0.035	-0.010	56.022	-0.051	-0.051	0.000	0.000	0.000	0.000
325	A	677	TYR	0	0.037	-0.007	58.524	0.025	0.025	0.000	0.000	0.000	0.000
326	A	678	TYR	0	-0.052	-0.016	54.074	0.063	0.063	0.000	0.000	0.000	0.000
327	A	679	ALA	0	0.001	-0.005	58.422	-0.063	-0.063	0.000	0.000	0.000	0.000
328	A	680	SER	0	0.034	0.021	59.750	0.012	0.012	0.000	0.000	0.000	0.000
329	A	681	GLN	0	-0.026	-0.006	60.717	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	682	LYS	1	0.952	0.987	64.202	4.550	4.550	0.000	0.000	0.000	0.000
331	A	683	LYS	1	0.882	0.963	60.091	5.223	5.223	0.000	0.000	0.000	0.000
332	A	684	THR	0	0.005	0.005	64.880	0.110	0.110	0.000	0.000	0.000	0.000
333	A	685	PHE	0	0.007	0.000	66.352	-0.063	-0.063	0.000	0.000	0.000	0.000
334	A	686	GLU	-1	-0.779	-0.889	65.057	-4.956	-4.956	0.000	0.000	0.000	0.000
335	A	687	ILE	0	0.038	0.014	68.769	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	688	ASN	0	0.011	0.008	70.181	0.017	0.017	0.000	0.000	0.000	0.000
337	A	689	PRO	0	0.037	0.027	71.344	0.065	0.065	0.000	0.000	0.000	0.000
338	A	690	ARG	1	0.803	0.888	73.460	4.309	4.309	0.000	0.000	0.000	0.000
339	A	691	HIS	0	0.131	0.070	72.469	0.025	0.025	0.000	0.000	0.000	0.000
340	A	692	PRO	0	0.017	0.003	75.397	0.038	0.038	0.000	0.000	0.000	0.000
341	A	693	LEU	0	0.047	0.028	75.814	0.046	0.046	0.000	0.000	0.000	0.000
342	A	694	ILE	0	0.027	0.015	73.990	0.036	0.036	0.000	0.000	0.000	0.000
343	A	695	LYS	1	0.909	0.943	77.607	4.062	4.062	0.000	0.000	0.000	0.000
344	A	696	ASP	-1	-0.845	-0.930	80.347	-3.824	-3.824	0.000	0.000	0.000	0.000
345	A	697	MET	0	-0.047	-0.008	77.944	0.032	0.032	0.000	0.000	0.000	0.000
346	A	698	LEU	0	-0.009	-0.002	80.638	0.032	0.032	0.000	0.000	0.000	0.000
347	A	699	ARG	1	0.821	0.914	82.344	3.773	3.773	0.000	0.000	0.000	0.000
348	A	700	ARG	1	0.948	0.966	85.093	3.796	3.796	0.000	0.000	0.000	0.000
349	A	701	VAL	0	0.022	0.028	82.617	0.021	0.021	0.000	0.000	0.000	0.000
350	A	702	LYS	1	0.900	0.942	84.833	3.829	3.829	0.000	0.000	0.000	0.000
351	A	703	GLU	-1	-1.004	-0.978	87.751	-3.542	-3.542	0.000	0.000	0.000	0.000
352	A	704	ASP	-1	-0.862	-0.936	89.976	-3.528	-3.528	0.000	0.000	0.000	0.000
353	A	705	GLU	-1	-0.936	-0.968	85.854	-3.801	-3.801	0.000	0.000	0.000	0.000
354	A	706	ASP	-1	-0.921	-0.952	86.634	-3.706	-3.706	0.000	0.000	0.000	0.000
355	A	707	ASP	-1	-0.791	-0.892	87.607	-3.644	-3.644	0.000	0.000	0.000	0.000
356	A	708	LYS	1	0.870	0.891	85.343	3.712	3.712	0.000	0.000	0.000	0.000
357	A	709	THR	0	0.010	0.020	84.999	-0.050	-0.050	0.000	0.000	0.000	0.000
358	A	710	VAL	0	-0.001	-0.002	82.291	-0.062	-0.062	0.000	0.000	0.000	0.000
359	A	711	SER	0	-0.006	-0.009	81.584	-0.067	-0.067	0.000	0.000	0.000	0.000
360	A	712	ASP	-1	-0.869	-0.920	80.573	-3.923	-3.923	0.000	0.000	0.000	0.000
361	A	713	LEU	0	0.001	0.007	78.372	-0.061	-0.061	0.000	0.000	0.000	0.000
362	A	714	ALA	0	0.006	-0.017	77.358	-0.075	-0.075	0.000	0.000	0.000	0.000
363	A	715	VAL	0	-0.007	0.004	75.439	-0.080	-0.080	0.000	0.000	0.000	0.000
364	A	716	VAL	0	0.055	0.038	74.334	-0.079	-0.079	0.000	0.000	0.000	0.000
365	A	717	LEU	0	-0.025	-0.010	73.274	-0.079	-0.079	0.000	0.000	0.000	0.000
366	A	718	PHE	0	0.028	0.007	69.482	-0.083	-0.083	0.000	0.000	0.000	0.000
367	A	719	GLU	-1	-0.840	-0.904	69.871	-4.480	-4.480	0.000	0.000	0.000	0.000
368	A	720	THR	0	0.021	-0.002	68.820	-0.078	-0.078	0.000	0.000	0.000	0.000
369	A	721	ALA	0	-0.004	-0.004	67.490	-0.089	-0.089	0.000	0.000	0.000	0.000
370	A	722	THR	0	-0.034	-0.038	65.463	-0.095	-0.095	0.000	0.000	0.000	0.000
371	A	723	LEU	0	0.017	0.019	64.038	-0.096	-0.096	0.000	0.000	0.000	0.000
372	A	724	ARG	1	0.897	0.950	62.284	4.945	4.945	0.000	0.000	0.000	0.000
373	A	725	SER	0	-0.080	-0.023	61.834	-0.082	-0.082	0.000	0.000	0.000	0.000
374	A	726	GLY	0	-0.022	-0.013	58.896	-0.092	-0.092	0.000	0.000	0.000	0.000
375	A	727	TYR	0	-0.050	-0.022	59.026	-0.085	-0.085	0.000	0.000	0.000	0.000
376	A	728	LEU	0	-0.031	-0.013	59.401	0.037	0.037	0.000	0.000	0.000	0.000
377	A	729	LEU	0	0.009	0.002	62.617	0.038	0.038	0.000	0.000	0.000	0.000
378	A	730	PRO	0	-0.067	-0.034	66.250	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	731	ASP	-1	-0.804	-0.922	67.851	-4.388	-4.388	0.000	0.000	0.000	0.000
380	A	732	THR	0	-0.036	-0.028	67.295	0.059	0.059	0.000	0.000	0.000	0.000
381	A	733	LYS	1	0.992	1.018	70.481	4.146	4.146	0.000	0.000	0.000	0.000
382	A	734	ALA	0	0.017	0.020	73.742	0.054	0.054	0.000	0.000	0.000	0.000
383	A	735	TYR	0	-0.059	-0.037	70.743	0.023	0.023	0.000	0.000	0.000	0.000
384	A	736	GLY	0	0.007	-0.002	73.784	0.024	0.024	0.000	0.000	0.000	0.000
385	A	737	ASP	-1	-0.801	-0.898	74.914	-4.061	-4.061	0.000	0.000	0.000	0.000
386	A	738	ARG	1	0.835	0.896	74.488	4.283	4.283	0.000	0.000	0.000	0.000
387	A	739	ILE	0	-0.039	-0.014	74.160	0.035	0.035	0.000	0.000	0.000	0.000
388	A	740	GLU	-1	-0.879	-0.939	77.630	-3.892	-3.892	0.000	0.000	0.000	0.000
389	A	741	ARG	1	0.841	0.896	80.104	3.799	3.799	0.000	0.000	0.000	0.000
390	A	742	MET	0	-0.028	-0.019	77.712	0.040	0.040	0.000	0.000	0.000	0.000
391	A	743	LEU	0	-0.037	-0.026	77.761	0.022	0.022	0.000	0.000	0.000	0.000
392	A	744	ARG	1	0.805	0.890	81.805	3.786	3.786	0.000	0.000	0.000	0.000
393	A	745	LEU	0	0.028	0.029	84.866	0.051	0.051	0.000	0.000	0.000	0.000
394	A	746	SER	0	-0.115	-0.044	83.405	0.033	0.033	0.000	0.000	0.000	0.000
395	A	747	LEU	0	-0.055	-0.036	84.185	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	748	ASN	0	-0.068	-0.040	87.698	0.051	0.051	0.000	0.000	0.000	0.000
397	A	749	ILE	0	-0.025	-0.010	87.057	0.015	0.015	0.000	0.000	0.000	0.000
398	A	750	ASP	-1	-0.802	-0.907	88.912	-3.517	-3.517	0.000	0.000	0.000	0.000
399	A	751	PRO	0	-0.001	0.000	86.830	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	752	ASP	-1	-0.790	-0.871	87.743	-3.694	-3.694	0.000	0.000	0.000	0.000
401	A	753	ALA	0	0.064	0.040	89.192	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	754	LYS	1	0.885	0.938	89.815	3.523	3.523	0.000	0.000	0.000	0.000
403	A	755	VAL	0	-0.081	-0.029	83.923	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	756	GLU	-1	-0.978	-0.987	86.917	-3.566	-3.566	0.000	0.000	0.000	0.000
405	A	757	GLU	-1	-0.900	-0.979	89.468	-3.409	-3.409	0.000	0.000	0.000	0.000
406	A	758	GLU	-1	-0.892	-0.938	89.823	-3.467	-3.467	0.000	0.000	0.000	0.000
407	A	759	PRO	0	-0.126	-0.052	85.563	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	760	GLU	-1	-0.985	-1.004	87.324	-3.560	-3.560	0.000	0.000	0.000	0.000
409	A	761	GLU	-1	-0.894	-0.932	90.103	-3.335	-3.335	0.000	0.000	0.000	0.000
410	A	762	GLU	-1	-0.942	-0.974	86.529	-3.656	-3.656	0.000	0.000	0.000	0.000
411	A	763	PRO	0	-0.127	-0.051	90.155	0.007	0.007	0.000	0.000	0.000	0.000
412	A	764	GLU	-1	-0.969	-0.970	92.576	-3.268	-3.268	0.000	0.000	0.000	0.000
413	A	765	GLU	-1	-1.114	-1.054	87.779	-3.645	-3.645	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:340:LYS)