FMO DATABASE

FMODB ID: G62V1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7007635.143879
FMO2-HF: Nuclear repulsion	6838502.930631
FMO2-HF: Total energy	-169132.213248
FMO2-MP2: Total energy	-169626.852755

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.
-35.213	-29.721	3.333	-2.338	-6.487	-0.019

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 : 0.943 / 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	0.067	0.025	3.160	-10.782	-8.602	0.069	-1.122	-1.126	-0.003
4	A	343	TRP	0	-0.017	-0.011	5.802	-2.489	-2.489	0.000	0.000	0.000	0.000
5	A	344	GLN	0	-0.051	-0.038	3.226	-2.680	-1.997	0.056	-0.136	-0.603	0.000
6	A	345	ARG	1	0.780	0.892	2.249	31.508	33.609	2.935	-1.557	-3.480	-0.010
7	A	346	PRO	0	-0.017	-0.004	2.608	10.201	10.202	0.273	0.621	-0.895	-0.005
8	A	347	SER	0	0.034	0.006	5.847	0.155	0.155	0.000	0.000	0.000	0.000
9	A	348	LYS	1	0.942	0.957	9.313	28.645	28.645	0.000	0.000	0.000	0.000
10	A	349	GLU	-1	-0.907	-0.955	3.988	-62.636	-62.389	-0.001	-0.098	-0.148	-0.001
11	A	350	VAL	0	-0.091	-0.025	6.670	-1.207	-1.207	0.000	0.000	0.000	0.000
12	A	351	GLU	-1	-0.842	-0.915	8.883	-20.677	-20.677	0.000	0.000	0.000	0.000
13	A	352	ASP	-1	-0.793	-0.879	12.237	-17.850	-17.850	0.000	0.000	0.000	0.000
14	A	353	ASP	-1	-0.855	-0.926	15.348	-17.291	-17.291	0.000	0.000	0.000	0.000
15	A	354	GLU	-1	-0.809	-0.905	9.292	-32.650	-32.650	0.000	0.000	0.000	0.000
16	A	355	TYR	0	-0.037	-0.017	10.330	-1.000	-1.000	0.000	0.000	0.000	0.000
17	A	356	LYS	1	0.847	0.915	13.281	17.025	17.025	0.000	0.000	0.000	0.000
18	A	357	ALA	0	-0.018	-0.001	13.568	0.968	0.968	0.000	0.000	0.000	0.000
19	A	358	PHE	0	-0.035	-0.027	10.172	0.195	0.195	0.000	0.000	0.000	0.000
20	A	359	TYR	0	0.041	0.038	13.379	0.371	0.371	0.000	0.000	0.000	0.000
21	A	360	LYS	1	0.904	0.949	16.544	14.856	14.856	0.000	0.000	0.000	0.000
22	A	361	SER	0	-0.108	-0.061	13.808	0.613	0.613	0.000	0.000	0.000	0.000
23	A	362	PHE	0	-0.059	-0.036	15.038	0.438	0.438	0.000	0.000	0.000	0.000
24	A	363	SER	0	-0.037	-0.031	17.449	0.255	0.255	0.000	0.000	0.000	0.000
25	A	364	LYS	1	0.941	0.979	19.969	13.127	13.127	0.000	0.000	0.000	0.000
26	A	365	GLU	-1	-0.740	-0.848	21.896	-12.710	-12.710	0.000	0.000	0.000	0.000
27	A	366	SER	0	-0.082	-0.047	22.455	0.167	0.167	0.000	0.000	0.000	0.000
28	A	367	ASP	-1	-0.873	-0.934	23.521	-11.685	-11.685	0.000	0.000	0.000	0.000
29	A	368	ASP	-1	-0.832	-0.919	21.381	-14.810	-14.810	0.000	0.000	0.000	0.000
30	A	369	PRO	0	-0.027	0.008	18.550	0.421	0.421	0.000	0.000	0.000	0.000
31	A	370	MET	0	-0.044	-0.008	21.892	0.103	0.103	0.000	0.000	0.000	0.000
32	A	371	ALA	0	-0.025	-0.023	20.998	0.032	0.032	0.000	0.000	0.000	0.000
33	A	372	TYR	0	-0.024	-0.046	14.124	-0.309	-0.309	0.000	0.000	0.000	0.000
34	A	373	ILE	0	-0.032	-0.018	15.696	0.002	0.002	0.000	0.000	0.000	0.000
35	A	374	HIS	0	0.031	0.024	7.435	-1.183	-1.183	0.000	0.000	0.000	0.000
36	A	375	PHE	0	-0.059	-0.046	12.321	0.208	0.208	0.000	0.000	0.000	0.000
37	A	376	THR	0	0.018	0.011	9.987	-1.774	-1.774	0.000	0.000	0.000	0.000
38	A	377	ALA	0	-0.089	-0.034	11.990	1.463	1.463	0.000	0.000	0.000	0.000
39	A	378	GLU	-1	-0.777	-0.904	13.116	-23.230	-23.230	0.000	0.000	0.000	0.000
40	A	379	GLY	0	-0.026	-0.024	16.920	1.009	1.009	0.000	0.000	0.000	0.000
41	A	380	GLU	-1	-0.899	-0.944	19.974	-12.290	-12.290	0.000	0.000	0.000	0.000
42	A	381	VAL	0	-0.022	-0.013	18.319	0.177	0.177	0.000	0.000	0.000	0.000
43	A	382	THR	0	0.032	0.031	13.717	0.072	0.072	0.000	0.000	0.000	0.000
44	A	383	PHE	0	-0.010	-0.018	12.897	0.618	0.618	0.000	0.000	0.000	0.000
45	A	384	LYS	1	0.919	0.972	6.475	34.372	34.372	0.000	0.000	0.000	0.000
46	A	385	SER	0	-0.057	-0.051	10.916	1.561	1.561	0.000	0.000	0.000	0.000
47	A	386	ILE	0	0.026	0.022	8.997	-0.838	-0.838	0.000	0.000	0.000	0.000
48	A	387	LEU	0	-0.057	-0.009	13.227	0.849	0.849	0.000	0.000	0.000	0.000
49	A	388	PHE	0	0.051	-0.005	13.771	-0.369	-0.369	0.000	0.000	0.000	0.000
50	A	389	VAL	0	-0.006	-0.001	18.956	0.541	0.541	0.000	0.000	0.000	0.000
51	A	390	PRO	0	0.015	0.013	22.649	-0.242	-0.242	0.000	0.000	0.000	0.000
52	A	391	THR	0	0.048	0.004	24.060	0.181	0.181	0.000	0.000	0.000	0.000
53	A	392	SER	0	-0.002	0.003	27.006	0.523	0.523	0.000	0.000	0.000	0.000
54	A	393	ALA	0	0.056	0.028	27.975	-0.339	-0.339	0.000	0.000	0.000	0.000
55	A	394	PRO	0	-0.083	-0.024	29.696	0.216	0.216	0.000	0.000	0.000	0.000
56	A	408	TYR	0	0.022	0.005	21.512	0.093	0.093	0.000	0.000	0.000	0.000
57	A	409	ILE	0	-0.006	-0.010	17.845	-0.567	-0.567	0.000	0.000	0.000	0.000
58	A	410	LYS	1	0.865	0.953	13.927	16.948	16.948	0.000	0.000	0.000	0.000
59	A	411	LEU	0	0.013	0.011	15.268	-0.944	-0.944	0.000	0.000	0.000	0.000
60	A	412	TYR	0	-0.020	-0.019	10.326	0.334	0.334	0.000	0.000	0.000	0.000
61	A	413	VAL	0	0.006	0.000	13.174	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	414	ARG	1	0.822	0.899	11.479	17.212	17.212	0.000	0.000	0.000	0.000
63	A	415	ARG	1	0.877	0.929	4.043	39.258	39.538	0.001	-0.046	-0.235	0.000
64	A	416	VAL	0	-0.015	0.014	8.902	0.012	0.012	0.000	0.000	0.000	0.000
65	A	417	PHE	0	-0.034	-0.027	11.614	0.061	0.061	0.000	0.000	0.000	0.000
66	A	418	ILE	0	-0.045	-0.020	13.313	0.729	0.729	0.000	0.000	0.000	0.000
67	A	419	THR	0	-0.002	-0.009	16.840	0.732	0.732	0.000	0.000	0.000	0.000
68	A	420	ASP	-1	-0.851	-0.953	18.039	-14.577	-14.577	0.000	0.000	0.000	0.000
69	A	421	ASP	-1	-0.867	-0.909	20.109	-11.319	-11.319	0.000	0.000	0.000	0.000
70	A	422	PHE	0	-0.040	-0.022	21.999	0.407	0.407	0.000	0.000	0.000	0.000
71	A	423	HIS	0	0.032	0.000	23.722	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	424	ASP	-1	-0.915	-0.928	26.466	-10.760	-10.760	0.000	0.000	0.000	0.000
73	A	425	MET	0	0.031	0.018	19.357	0.024	0.024	0.000	0.000	0.000	0.000
74	A	426	MET	0	-0.012	-0.002	22.896	-0.365	-0.365	0.000	0.000	0.000	0.000
75	A	427	PRO	0	-0.050	-0.022	25.400	0.376	0.376	0.000	0.000	0.000	0.000
76	A	428	LYS	1	0.971	0.976	28.781	8.585	8.585	0.000	0.000	0.000	0.000
77	A	429	TYR	0	-0.029	-0.024	29.640	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	430	LEU	0	0.015	0.003	25.595	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	431	ASN	0	-0.007	0.001	25.645	-0.537	-0.537	0.000	0.000	0.000	0.000
80	A	432	PHE	0	0.033	0.026	25.493	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	433	VAL	0	-0.055	-0.023	20.578	-0.341	-0.341	0.000	0.000	0.000	0.000
82	A	434	LYS	1	0.869	0.945	19.474	12.892	12.892	0.000	0.000	0.000	0.000
83	A	435	GLY	0	0.014	-0.012	15.945	-0.527	-0.527	0.000	0.000	0.000	0.000
84	A	436	VAL	0	-0.016	0.008	10.605	0.484	0.484	0.000	0.000	0.000	0.000
85	A	437	VAL	0	0.002	0.008	13.874	-0.321	-0.321	0.000	0.000	0.000	0.000
86	A	438	ASP	-1	-0.759	-0.864	8.469	-26.671	-26.671	0.000	0.000	0.000	0.000
87	A	439	SER	0	0.027	0.005	11.909	-0.591	-0.591	0.000	0.000	0.000	0.000
88	A	440	ASP	-1	-0.844	-0.945	12.257	-22.784	-22.784	0.000	0.000	0.000	0.000
89	A	441	ASP	-1	-0.827	-0.897	14.360	-16.278	-16.278	0.000	0.000	0.000	0.000
90	A	442	LEU	0	-0.048	-0.030	18.045	0.890	0.890	0.000	0.000	0.000	0.000
91	A	443	PRO	0	0.006	0.007	19.133	-0.396	-0.396	0.000	0.000	0.000	0.000
92	A	444	LEU	0	0.023	0.012	15.548	0.105	0.105	0.000	0.000	0.000	0.000
93	A	445	ASN	0	-0.018	-0.005	18.867	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	446	VAL	0	0.014	0.006	21.608	0.468	0.468	0.000	0.000	0.000	0.000
95	A	447	SER	0	0.015	0.004	23.638	-0.307	-0.307	0.000	0.000	0.000	0.000
96	A	448	ARG	1	0.998	0.979	22.050	11.145	11.145	0.000	0.000	0.000	0.000
97	A	449	GLU	-1	-0.885	-0.917	25.471	-9.301	-9.301	0.000	0.000	0.000	0.000
98	A	450	THR	0	-0.012	-0.028	26.953	0.017	0.017	0.000	0.000	0.000	0.000
99	A	451	LEU	0	-0.044	-0.027	20.264	0.002	0.002	0.000	0.000	0.000	0.000
100	A	452	GLN	0	-0.043	-0.022	24.497	-0.353	-0.353	0.000	0.000	0.000	0.000
101	A	453	GLN	0	0.009	0.009	26.269	0.142	0.142	0.000	0.000	0.000	0.000
102	A	454	HIS	0	0.020	0.023	24.877	0.058	0.058	0.000	0.000	0.000	0.000
103	A	455	LYS	1	0.927	0.953	26.251	11.465	11.465	0.000	0.000	0.000	0.000
104	A	456	LEU	0	-0.020	-0.027	21.566	0.148	0.148	0.000	0.000	0.000	0.000
105	A	457	LEU	0	0.054	0.046	22.649	-0.535	-0.535	0.000	0.000	0.000	0.000
106	A	458	LYS	1	1.016	0.997	24.433	9.501	9.501	0.000	0.000	0.000	0.000
107	A	459	VAL	0	-0.088	-0.048	23.143	0.118	0.118	0.000	0.000	0.000	0.000
108	A	460	ILE	0	0.049	0.025	19.068	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	461	ARG	1	0.949	0.982	21.569	10.627	10.627	0.000	0.000	0.000	0.000
110	A	462	LYS	1	0.943	0.964	23.893	11.275	11.275	0.000	0.000	0.000	0.000
111	A	463	LYS	1	0.771	0.898	18.629	16.255	16.255	0.000	0.000	0.000	0.000
112	A	464	LEU	0	0.053	0.038	17.668	-0.327	-0.327	0.000	0.000	0.000	0.000
113	A	465	VAL	0	0.032	0.034	20.738	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	466	ARG	1	0.884	0.925	23.505	12.495	12.495	0.000	0.000	0.000	0.000
115	A	467	LYS	1	0.892	0.949	17.661	16.239	16.239	0.000	0.000	0.000	0.000
116	A	468	THR	0	0.035	0.006	20.891	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	469	LEU	0	-0.004	-0.010	22.297	0.180	0.180	0.000	0.000	0.000	0.000
118	A	470	ASP	-1	-0.824	-0.886	21.425	-13.532	-13.532	0.000	0.000	0.000	0.000
119	A	471	MET	0	-0.078	-0.010	20.082	-0.183	-0.183	0.000	0.000	0.000	0.000
120	A	472	ILE	0	0.029	0.007	21.938	0.164	0.164	0.000	0.000	0.000	0.000
121	A	473	LYS	1	0.847	0.915	25.481	11.027	11.027	0.000	0.000	0.000	0.000
122	A	474	LYS	1	0.900	0.965	19.282	15.718	15.718	0.000	0.000	0.000	0.000
123	A	475	ILE	0	-0.028	0.003	24.033	-0.455	-0.455	0.000	0.000	0.000	0.000
124	A	476	ALA	0	-0.050	-0.022	26.363	0.404	0.404	0.000	0.000	0.000	0.000
125	A	477	ASP	-1	-0.858	-0.938	28.343	-9.704	-9.704	0.000	0.000	0.000	0.000
126	A	478	GLU	-1	-0.845	-0.915	31.117	-10.235	-10.235	0.000	0.000	0.000	0.000
127	A	479	LYS	1	0.920	0.953	24.940	12.494	12.494	0.000	0.000	0.000	0.000
128	A	480	TYR	0	-0.065	-0.042	29.504	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	481	ASN	0	0.031	-0.013	31.381	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	482	ASP	-1	-0.874	-0.921	34.251	-8.645	-8.645	0.000	0.000	0.000	0.000
131	A	483	THR	0	-0.055	-0.030	29.485	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	484	PHE	0	0.024	-0.011	27.342	0.051	0.051	0.000	0.000	0.000	0.000
133	A	485	TRP	0	0.017	0.024	30.696	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	486	LYS	1	0.864	0.929	34.030	9.086	9.086	0.000	0.000	0.000	0.000
135	A	487	GLU	-1	-0.856	-0.914	30.974	-9.350	-9.350	0.000	0.000	0.000	0.000
136	A	488	PHE	0	-0.011	-0.011	27.743	0.041	0.041	0.000	0.000	0.000	0.000
137	A	489	GLY	0	0.039	0.018	32.095	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	490	THR	0	-0.007	-0.024	34.943	0.136	0.136	0.000	0.000	0.000	0.000
139	A	491	ASN	0	-0.018	-0.010	30.805	0.271	0.271	0.000	0.000	0.000	0.000
140	A	492	ILE	0	-0.001	0.006	29.958	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	493	LYS	1	0.878	0.920	33.464	8.010	8.010	0.000	0.000	0.000	0.000
142	A	494	LEU	0	0.019	0.006	34.964	0.156	0.156	0.000	0.000	0.000	0.000
143	A	495	GLY	0	0.019	0.016	33.116	0.050	0.050	0.000	0.000	0.000	0.000
144	A	496	VAL	0	-0.010	0.003	33.959	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	497	ILE	0	-0.011	0.010	36.588	0.138	0.138	0.000	0.000	0.000	0.000
146	A	498	GLU	-1	-0.907	-0.971	33.854	-9.036	-9.036	0.000	0.000	0.000	0.000
147	A	499	ASP	-1	-0.825	-0.910	30.098	-10.355	-10.355	0.000	0.000	0.000	0.000
148	A	500	HIS	0	0.012	-0.002	33.757	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	501	SER	0	-0.053	-0.016	31.276	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	502	ASN	0	-0.052	-0.053	28.180	-0.356	-0.356	0.000	0.000	0.000	0.000
151	A	503	ARG	1	0.939	0.975	31.628	8.076	8.076	0.000	0.000	0.000	0.000
152	A	504	THR	0	0.042	0.012	34.913	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	505	ARG	1	0.788	0.904	25.338	11.763	11.763	0.000	0.000	0.000	0.000
154	A	506	LEU	0	0.036	0.012	30.300	-0.136	-0.136	0.000	0.000	0.000	0.000
155	A	507	ALA	0	0.023	0.018	32.893	0.087	0.087	0.000	0.000	0.000	0.000
156	A	508	LYS	1	0.805	0.879	33.556	8.711	8.711	0.000	0.000	0.000	0.000
157	A	509	LEU	0	-0.044	-0.011	29.084	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	510	LEU	0	-0.037	0.012	33.489	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	511	ARG	1	0.870	0.932	33.808	9.146	9.146	0.000	0.000	0.000	0.000
160	A	512	PHE	0	0.001	0.000	38.796	0.022	0.022	0.000	0.000	0.000	0.000
161	A	513	GLN	0	0.105	0.065	42.461	0.052	0.052	0.000	0.000	0.000	0.000
162	A	514	SER	0	-0.019	-0.048	45.459	0.035	0.035	0.000	0.000	0.000	0.000
163	A	515	SER	0	0.007	0.001	48.185	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	516	HIS	0	-0.019	0.010	47.128	0.166	0.166	0.000	0.000	0.000	0.000
165	A	517	HIS	0	0.050	0.031	47.331	0.114	0.114	0.000	0.000	0.000	0.000
166	A	518	PRO	0	-0.007	-0.008	49.011	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	519	SER	0	-0.054	-0.030	46.141	0.076	0.076	0.000	0.000	0.000	0.000
168	A	520	ASP	-1	-0.895	-0.942	43.516	-7.359	-7.359	0.000	0.000	0.000	0.000
169	A	521	ILE	0	-0.035	-0.017	37.758	0.085	0.085	0.000	0.000	0.000	0.000
170	A	522	THR	0	-0.009	0.000	41.320	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	523	SER	0	-0.028	-0.026	37.614	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	524	LEU	0	0.012	-0.017	39.156	0.203	0.203	0.000	0.000	0.000	0.000
173	A	525	ASP	-1	-0.805	-0.907	37.378	-8.418	-8.418	0.000	0.000	0.000	0.000
174	A	526	GLN	0	0.085	0.063	39.654	0.118	0.118	0.000	0.000	0.000	0.000
175	A	527	TYR	0	-0.017	-0.015	42.214	0.202	0.202	0.000	0.000	0.000	0.000
176	A	528	VAL	0	-0.026	-0.044	43.293	0.183	0.183	0.000	0.000	0.000	0.000
177	A	529	GLU	-1	-0.978	-0.978	43.014	-7.421	-7.421	0.000	0.000	0.000	0.000
178	A	530	ARG	1	0.840	0.908	44.134	7.210	7.210	0.000	0.000	0.000	0.000
179	A	531	MET	0	-0.134	-0.032	48.141	0.130	0.130	0.000	0.000	0.000	0.000
180	A	532	LYS	1	0.876	0.936	50.356	5.831	5.831	0.000	0.000	0.000	0.000
181	A	533	GLU	-1	-0.894	-0.949	52.843	-6.040	-6.040	0.000	0.000	0.000	0.000
182	A	534	LYS	1	0.862	0.915	54.214	5.377	5.377	0.000	0.000	0.000	0.000
183	A	535	GLN	0	-0.035	0.009	51.363	0.070	0.070	0.000	0.000	0.000	0.000
184	A	536	ASP	-1	-0.771	-0.890	51.246	-6.052	-6.052	0.000	0.000	0.000	0.000
185	A	537	LYS	1	0.859	0.929	50.797	5.917	5.917	0.000	0.000	0.000	0.000
186	A	538	ILE	0	0.044	0.028	44.844	0.020	0.020	0.000	0.000	0.000	0.000
187	A	539	TYR	0	-0.007	-0.010	49.092	0.023	0.023	0.000	0.000	0.000	0.000
188	A	540	PHE	0	0.022	0.018	48.582	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	541	MET	0	-0.009	0.010	50.570	0.146	0.146	0.000	0.000	0.000	0.000
190	A	542	ALA	0	-0.014	0.000	50.341	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	543	GLY	0	0.016	0.001	50.637	0.155	0.155	0.000	0.000	0.000	0.000
192	A	544	SER	0	-0.080	-0.063	50.570	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	545	SER	0	0.011	0.001	50.324	-0.076	-0.076	0.000	0.000	0.000	0.000
194	A	546	ARG	1	0.865	0.921	48.609	6.481	6.481	0.000	0.000	0.000	0.000
195	A	547	LYS	1	1.012	1.005	51.457	5.743	5.743	0.000	0.000	0.000	0.000
196	A	548	GLU	-1	-0.838	-0.873	54.516	-5.739	-5.739	0.000	0.000	0.000	0.000
197	A	549	ALA	0	-0.002	-0.010	52.516	0.092	0.092	0.000	0.000	0.000	0.000
198	A	550	GLU	-1	-0.863	-0.935	53.785	-5.995	-5.995	0.000	0.000	0.000	0.000
199	A	551	SER	0	-0.027	-0.017	55.825	0.112	0.112	0.000	0.000	0.000	0.000
200	A	552	SER	0	-0.027	-0.007	57.590	0.156	0.156	0.000	0.000	0.000	0.000
201	A	553	PRO	0	0.053	0.028	59.500	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	554	PHE	0	-0.037	-0.036	58.108	0.015	0.015	0.000	0.000	0.000	0.000
203	A	555	VAL	0	0.013	0.003	55.356	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	556	GLU	-1	-0.706	-0.811	58.414	-4.988	-4.988	0.000	0.000	0.000	0.000
205	A	557	ARG	1	0.861	0.952	61.677	4.962	4.962	0.000	0.000	0.000	0.000
206	A	558	LEU	0	-0.003	-0.008	57.045	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	559	LEU	0	0.050	0.030	55.016	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	560	LYS	1	0.966	1.001	58.425	4.838	4.838	0.000	0.000	0.000	0.000
209	A	561	LYS	1	0.757	0.865	60.180	5.127	5.127	0.000	0.000	0.000	0.000
210	A	562	GLY	0	0.029	0.008	57.945	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	563	TYR	0	-0.068	-0.035	54.854	-0.110	-0.110	0.000	0.000	0.000	0.000
212	A	564	GLU	-1	-0.731	-0.821	47.691	-6.772	-6.772	0.000	0.000	0.000	0.000
213	A	565	VAL	0	-0.032	-0.017	51.592	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	566	ILE	0	0.010	-0.009	44.816	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	567	TYR	0	-0.006	-0.013	47.962	0.120	0.120	0.000	0.000	0.000	0.000
216	A	568	LEU	0	-0.078	-0.036	44.830	-0.151	-0.151	0.000	0.000	0.000	0.000
217	A	569	THR	0	0.008	-0.012	45.854	0.151	0.151	0.000	0.000	0.000	0.000
218	A	570	GLU	-1	-0.891	-0.921	42.079	-7.302	-7.302	0.000	0.000	0.000	0.000
219	A	571	PRO	0	-0.004	-0.008	43.896	0.068	0.068	0.000	0.000	0.000	0.000
220	A	572	VAL	0	0.013	-0.008	39.947	0.059	0.059	0.000	0.000	0.000	0.000
221	A	573	ASP	-1	-0.708	-0.866	42.595	-7.484	-7.484	0.000	0.000	0.000	0.000
222	A	574	GLU	-1	-0.765	-0.874	44.036	-6.284	-6.284	0.000	0.000	0.000	0.000
223	A	575	TYR	0	-0.011	-0.033	43.962	0.021	0.021	0.000	0.000	0.000	0.000
224	A	576	CYS	0	-0.068	-0.014	39.127	-0.123	-0.123	0.000	0.000	0.000	0.000
225	A	577	ILE	0	0.015	0.001	42.042	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	578	GLN	0	-0.010	0.015	44.142	0.161	0.161	0.000	0.000	0.000	0.000
227	A	579	ALA	0	-0.066	-0.023	41.537	0.055	0.055	0.000	0.000	0.000	0.000
228	A	580	LEU	0	-0.027	-0.019	39.216	-0.249	-0.249	0.000	0.000	0.000	0.000
229	A	581	PRO	0	-0.021	-0.010	42.152	0.116	0.116	0.000	0.000	0.000	0.000
230	A	582	GLU	-1	-0.858	-0.930	42.596	-7.132	-7.132	0.000	0.000	0.000	0.000
231	A	583	PHE	0	0.013	-0.008	37.964	-0.230	-0.230	0.000	0.000	0.000	0.000
232	A	584	ASP	-1	-0.835	-0.897	39.628	-7.991	-7.991	0.000	0.000	0.000	0.000
233	A	585	GLY	0	0.021	0.013	42.293	0.149	0.149	0.000	0.000	0.000	0.000
234	A	586	LYS	1	0.844	0.937	45.261	6.807	6.807	0.000	0.000	0.000	0.000
235	A	587	ARG	1	0.843	0.916	46.176	6.739	6.739	0.000	0.000	0.000	0.000
236	A	588	PHE	0	0.056	0.022	42.811	0.069	0.069	0.000	0.000	0.000	0.000
237	A	589	GLN	0	-0.050	-0.019	48.814	0.093	0.093	0.000	0.000	0.000	0.000
238	A	590	ASN	0	0.047	0.041	52.168	0.059	0.059	0.000	0.000	0.000	0.000
239	A	591	VAL	0	0.012	-0.012	53.244	0.116	0.116	0.000	0.000	0.000	0.000
240	A	592	ALA	0	0.019	0.019	55.767	0.124	0.124	0.000	0.000	0.000	0.000
241	A	593	LYS	1	0.824	0.926	52.794	6.047	6.047	0.000	0.000	0.000	0.000
242	A	594	GLU	-1	-0.806	-0.895	58.121	-5.111	-5.111	0.000	0.000	0.000	0.000
243	A	595	GLY	0	0.022	-0.007	57.572	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	596	VAL	0	-0.074	-0.028	57.363	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	597	LYS	1	0.855	0.916	55.941	5.826	5.826	0.000	0.000	0.000	0.000
246	A	598	PHE	0	0.014	-0.017	60.149	-0.067	-0.067	0.000	0.000	0.000	0.000
247	A	599	ASP	-1	-0.849	-0.910	60.948	-5.265	-5.265	0.000	0.000	0.000	0.000
248	A	600	GLU	-1	-0.814	-0.892	62.851	-4.891	-4.891	0.000	0.000	0.000	0.000
249	A	601	SER	0	0.031	0.022	65.768	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	602	GLU	-1	-0.773	-0.880	68.622	-4.718	-4.718	0.000	0.000	0.000	0.000
251	A	603	LYS	1	0.859	0.910	71.858	4.238	4.238	0.000	0.000	0.000	0.000
252	A	604	THR	0	-0.032	-0.017	68.905	0.040	0.040	0.000	0.000	0.000	0.000
253	A	605	LYS	1	0.808	0.891	66.769	4.821	4.821	0.000	0.000	0.000	0.000
254	A	606	GLU	-1	-0.758	-0.865	71.561	-4.202	-4.202	0.000	0.000	0.000	0.000
255	A	607	SER	0	-0.030	-0.010	74.075	0.062	0.062	0.000	0.000	0.000	0.000
256	A	608	ARG	1	0.845	0.915	67.372	4.740	4.740	0.000	0.000	0.000	0.000
257	A	609	GLU	-1	-0.854	-0.919	71.578	-4.504	-4.504	0.000	0.000	0.000	0.000
258	A	610	ALA	0	-0.015	-0.005	74.705	0.047	0.047	0.000	0.000	0.000	0.000
259	A	611	ILE	0	-0.067	-0.034	75.092	0.050	0.050	0.000	0.000	0.000	0.000
260	A	612	GLU	-1	-0.911	-0.979	71.109	-4.522	-4.522	0.000	0.000	0.000	0.000
261	A	613	LYS	1	0.857	0.926	75.889	4.158	4.158	0.000	0.000	0.000	0.000
262	A	614	GLU	-1	-0.911	-0.932	79.359	-3.999	-3.999	0.000	0.000	0.000	0.000
263	A	615	PHE	0	-0.007	-0.030	76.961	0.037	0.037	0.000	0.000	0.000	0.000
264	A	616	GLU	-1	-0.812	-0.889	78.223	-4.129	-4.129	0.000	0.000	0.000	0.000
265	A	617	PRO	0	0.009	0.000	79.241	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	618	LEU	0	0.003	0.005	77.432	0.009	0.009	0.000	0.000	0.000	0.000
267	A	619	LEU	0	-0.032	-0.031	74.036	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	620	ASN	0	0.028	0.000	76.681	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	621	TRP	0	0.005	0.020	79.061	-0.053	-0.053	0.000	0.000	0.000	0.000
270	A	622	MET	0	-0.047	-0.026	75.455	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	623	LYS	1	0.836	0.920	72.780	4.367	4.367	0.000	0.000	0.000	0.000
272	A	624	ASP	-1	-0.889	-0.957	76.314	-4.112	-4.112	0.000	0.000	0.000	0.000
273	A	625	LYS	1	0.764	0.864	79.668	3.780	3.780	0.000	0.000	0.000	0.000
274	A	626	ALA	0	0.007	0.019	78.965	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	627	LEU	0	-0.050	-0.026	73.963	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	628	LYS	1	0.950	0.978	74.948	4.011	4.011	0.000	0.000	0.000	0.000
277	A	629	ASP	-1	-0.911	-0.968	73.847	-4.252	-4.252	0.000	0.000	0.000	0.000
278	A	630	LYS	1	0.827	0.922	71.781	4.347	4.347	0.000	0.000	0.000	0.000
279	A	631	ILE	0	-0.019	-0.007	69.558	-0.097	-0.097	0.000	0.000	0.000	0.000
280	A	632	GLU	-1	-0.930	-0.965	66.442	-4.825	-4.825	0.000	0.000	0.000	0.000
281	A	633	LYS	1	0.823	0.897	65.422	4.953	4.953	0.000	0.000	0.000	0.000
282	A	634	ALA	0	0.049	0.038	70.204	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	635	VAL	0	-0.001	-0.007	67.742	0.030	0.030	0.000	0.000	0.000	0.000
284	A	636	VAL	0	0.042	0.017	71.038	0.001	0.001	0.000	0.000	0.000	0.000
285	A	637	SER	0	-0.018	-0.030	65.973	-0.081	-0.081	0.000	0.000	0.000	0.000
286	A	638	GLN	0	-0.006	-0.016	65.206	0.041	0.041	0.000	0.000	0.000	0.000
287	A	639	ARG	1	0.777	0.872	59.313	5.246	5.246	0.000	0.000	0.000	0.000
288	A	640	LEU	0	-0.032	0.007	63.140	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	641	THR	0	-0.074	-0.049	64.636	0.031	0.031	0.000	0.000	0.000	0.000
290	A	642	GLU	-1	-0.928	-0.976	66.679	-4.656	-4.656	0.000	0.000	0.000	0.000
291	A	643	SER	0	-0.052	-0.053	65.702	0.070	0.070	0.000	0.000	0.000	0.000
292	A	644	PRO	0	-0.034	-0.007	68.365	0.007	0.007	0.000	0.000	0.000	0.000
293	A	645	CYS	0	0.010	-0.009	69.214	0.041	0.041	0.000	0.000	0.000	0.000
294	A	646	ALA	0	-0.005	0.002	64.048	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	647	LEU	0	-0.035	-0.006	63.995	0.030	0.030	0.000	0.000	0.000	0.000
296	A	648	VAL	0	-0.011	-0.006	60.828	-0.106	-0.106	0.000	0.000	0.000	0.000
297	A	649	ALA	0	0.000	0.016	58.543	0.062	0.062	0.000	0.000	0.000	0.000
298	A	650	SER	0	0.085	0.025	59.893	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	651	GLN	0	0.029	0.011	55.214	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	652	TYR	0	-0.044	-0.038	52.814	-0.156	-0.156	0.000	0.000	0.000	0.000
301	A	653	GLY	0	0.024	0.039	55.173	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	654	TRP	0	0.013	-0.010	53.266	-0.094	-0.094	0.000	0.000	0.000	0.000
303	A	655	SER	0	-0.007	-0.029	53.125	0.121	0.121	0.000	0.000	0.000	0.000
304	A	656	GLY	0	0.090	0.032	56.239	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	657	ASN	0	-0.003	-0.009	49.834	0.029	0.029	0.000	0.000	0.000	0.000
306	A	658	MET	0	0.000	-0.005	48.402	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	659	GLU	-1	-0.841	-0.902	53.119	-5.337	-5.337	0.000	0.000	0.000	0.000
308	A	660	ARG	1	0.935	0.966	51.191	6.030	6.030	0.000	0.000	0.000	0.000
309	A	661	ILE	0	-0.030	-0.016	48.415	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	662	MET	0	-0.023	0.009	50.005	-0.089	-0.089	0.000	0.000	0.000	0.000
311	A	663	LYS	1	0.962	0.970	52.815	5.356	5.356	0.000	0.000	0.000	0.000
312	A	664	ALA	0	0.015	0.024	52.216	0.040	0.040	0.000	0.000	0.000	0.000
313	A	665	GLN	0	0.043	0.020	47.386	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	666	ALA	0	-0.031	-0.027	50.945	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	667	TYR	0	-0.031	-0.001	53.674	0.092	0.092	0.000	0.000	0.000	0.000
316	A	668	GLN	0	-0.031	-0.020	49.364	0.022	0.022	0.000	0.000	0.000	0.000
317	A	669	THR	0	-0.038	-0.016	48.044	-0.094	-0.094	0.000	0.000	0.000	0.000
318	A	670	GLY	0	-0.020	-0.004	51.190	0.047	0.047	0.000	0.000	0.000	0.000
319	A	671	LYS	1	0.874	0.919	53.151	5.813	5.813	0.000	0.000	0.000	0.000
320	A	672	ASP	-1	-0.825	-0.882	56.695	-5.134	-5.134	0.000	0.000	0.000	0.000
321	A	673	ILE	0	-0.012	0.014	54.698	0.042	0.042	0.000	0.000	0.000	0.000
322	A	674	SER	0	-0.033	-0.043	58.301	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	675	THR	0	-0.010	-0.005	61.875	0.037	0.037	0.000	0.000	0.000	0.000
324	A	676	ASN	0	-0.028	-0.012	56.038	-0.047	-0.047	0.000	0.000	0.000	0.000
325	A	677	TYR	0	0.035	-0.002	58.342	0.025	0.025	0.000	0.000	0.000	0.000
326	A	678	TYR	0	-0.033	-0.010	53.897	0.068	0.068	0.000	0.000	0.000	0.000
327	A	679	ALA	0	-0.018	-0.005	58.356	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	680	SER	0	0.022	0.011	59.750	0.010	0.010	0.000	0.000	0.000	0.000
329	A	681	GLN	0	-0.012	0.006	60.827	0.032	0.032	0.000	0.000	0.000	0.000
330	A	682	LYS	1	0.922	0.981	64.145	4.557	4.557	0.000	0.000	0.000	0.000
331	A	683	LYS	1	0.864	0.940	60.267	5.219	5.219	0.000	0.000	0.000	0.000
332	A	684	THR	0	-0.009	-0.001	64.743	0.114	0.114	0.000	0.000	0.000	0.000
333	A	685	PHE	0	-0.010	-0.006	66.197	-0.065	-0.065	0.000	0.000	0.000	0.000
334	A	686	GLU	-1	-0.766	-0.871	64.627	-4.979	-4.979	0.000	0.000	0.000	0.000
335	A	687	ILE	0	0.033	0.014	68.592	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	688	ASN	0	-0.007	-0.006	69.819	0.022	0.022	0.000	0.000	0.000	0.000
337	A	689	PRO	0	0.033	0.018	71.208	0.063	0.063	0.000	0.000	0.000	0.000
338	A	690	ARG	1	0.759	0.861	73.300	4.307	4.307	0.000	0.000	0.000	0.000
339	A	691	HIS	0	0.121	0.069	71.928	0.036	0.036	0.000	0.000	0.000	0.000
340	A	692	PRO	0	0.021	0.005	75.150	0.040	0.040	0.000	0.000	0.000	0.000
341	A	693	LEU	0	0.035	0.026	75.568	0.051	0.051	0.000	0.000	0.000	0.000
342	A	694	ILE	0	0.019	0.011	73.849	0.039	0.039	0.000	0.000	0.000	0.000
343	A	695	LYS	1	0.923	0.952	77.385	4.073	4.073	0.000	0.000	0.000	0.000
344	A	696	ASP	-1	-0.772	-0.849	80.122	-3.787	-3.787	0.000	0.000	0.000	0.000
345	A	697	MET	0	-0.018	0.009	77.563	0.032	0.032	0.000	0.000	0.000	0.000
346	A	698	LEU	0	-0.029	-0.015	80.367	0.035	0.035	0.000	0.000	0.000	0.000
347	A	699	ARG	1	0.732	0.838	82.148	3.784	3.784	0.000	0.000	0.000	0.000
348	A	700	ARG	1	0.908	0.940	84.558	3.814	3.814	0.000	0.000	0.000	0.000
349	A	701	VAL	0	0.010	0.021	82.464	0.022	0.022	0.000	0.000	0.000	0.000
350	A	702	LYS	1	0.879	0.935	83.893	3.874	3.874	0.000	0.000	0.000	0.000
351	A	703	GLU	-1	-0.948	-0.958	87.576	-3.592	-3.592	0.000	0.000	0.000	0.000
352	A	704	ASP	-1	-0.867	-0.938	89.803	-3.539	-3.539	0.000	0.000	0.000	0.000
353	A	705	GLU	-1	-0.924	-0.962	85.633	-3.818	-3.818	0.000	0.000	0.000	0.000
354	A	706	ASP	-1	-0.853	-0.904	86.473	-3.725	-3.725	0.000	0.000	0.000	0.000
355	A	707	ASP	-1	-0.725	-0.841	87.552	-3.671	-3.671	0.000	0.000	0.000	0.000
356	A	708	LYS	1	0.840	0.880	84.733	3.745	3.745	0.000	0.000	0.000	0.000
357	A	709	THR	0	0.003	-0.005	84.960	-0.050	-0.050	0.000	0.000	0.000	0.000
358	A	710	VAL	0	-0.031	-0.015	82.098	-0.065	-0.065	0.000	0.000	0.000	0.000
359	A	711	SER	0	0.007	-0.003	81.448	-0.067	-0.067	0.000	0.000	0.000	0.000
360	A	712	ASP	-1	-0.860	-0.918	80.510	-3.929	-3.929	0.000	0.000	0.000	0.000
361	A	713	LEU	0	0.002	0.007	78.373	-0.064	-0.064	0.000	0.000	0.000	0.000
362	A	714	ALA	0	0.003	-0.015	77.212	-0.077	-0.077	0.000	0.000	0.000	0.000
363	A	715	VAL	0	-0.002	0.007	75.506	-0.081	-0.081	0.000	0.000	0.000	0.000
364	A	716	VAL	0	0.054	0.037	74.315	-0.082	-0.082	0.000	0.000	0.000	0.000
365	A	717	LEU	0	-0.014	0.000	72.713	-0.082	-0.082	0.000	0.000	0.000	0.000
366	A	718	PHE	0	0.043	0.009	69.187	-0.083	-0.083	0.000	0.000	0.000	0.000
367	A	719	GLU	-1	-0.801	-0.875	69.821	-4.480	-4.480	0.000	0.000	0.000	0.000
368	A	720	THR	0	0.030	0.004	68.798	-0.077	-0.077	0.000	0.000	0.000	0.000
369	A	721	ALA	0	0.006	0.005	67.382	-0.090	-0.090	0.000	0.000	0.000	0.000
370	A	722	THR	0	-0.032	-0.020	65.386	-0.098	-0.098	0.000	0.000	0.000	0.000
371	A	723	LEU	0	0.018	0.019	64.022	-0.096	-0.096	0.000	0.000	0.000	0.000
372	A	724	ARG	1	0.884	0.938	62.302	4.978	4.978	0.000	0.000	0.000	0.000
373	A	725	SER	0	-0.093	-0.050	61.699	-0.079	-0.079	0.000	0.000	0.000	0.000
374	A	726	GLY	0	-0.024	-0.013	58.876	-0.095	-0.095	0.000	0.000	0.000	0.000
375	A	727	TYR	0	-0.072	-0.022	59.006	-0.109	-0.109	0.000	0.000	0.000	0.000
376	A	728	LEU	0	-0.020	-0.007	58.956	0.032	0.032	0.000	0.000	0.000	0.000
377	A	729	LEU	0	0.024	0.006	62.598	0.041	0.041	0.000	0.000	0.000	0.000
378	A	730	PRO	0	-0.065	-0.032	66.230	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	731	ASP	-1	-0.800	-0.911	67.835	-4.393	-4.393	0.000	0.000	0.000	0.000
380	A	732	THR	0	-0.023	-0.025	67.297	0.056	0.056	0.000	0.000	0.000	0.000
381	A	733	LYS	1	0.882	0.945	70.455	4.149	4.149	0.000	0.000	0.000	0.000
382	A	734	ALA	0	0.000	0.005	73.715	0.057	0.057	0.000	0.000	0.000	0.000
383	A	735	TYR	0	-0.057	-0.043	70.629	0.023	0.023	0.000	0.000	0.000	0.000
384	A	736	GLY	0	0.017	0.002	73.747	0.024	0.024	0.000	0.000	0.000	0.000
385	A	737	ASP	-1	-0.751	-0.857	74.883	-4.061	-4.061	0.000	0.000	0.000	0.000
386	A	738	ARG	1	0.847	0.901	74.318	4.306	4.306	0.000	0.000	0.000	0.000
387	A	739	ILE	0	-0.035	-0.012	74.130	0.033	0.033	0.000	0.000	0.000	0.000
388	A	740	GLU	-1	-0.831	-0.892	77.599	-3.854	-3.854	0.000	0.000	0.000	0.000
389	A	741	ARG	1	0.866	0.895	80.070	3.812	3.812	0.000	0.000	0.000	0.000
390	A	742	MET	0	-0.041	-0.019	77.519	0.040	0.040	0.000	0.000	0.000	0.000
391	A	743	LEU	0	-0.040	-0.034	77.561	0.020	0.020	0.000	0.000	0.000	0.000
392	A	744	ARG	1	0.766	0.873	81.769	3.806	3.806	0.000	0.000	0.000	0.000
393	A	745	LEU	0	0.029	0.030	84.838	0.050	0.050	0.000	0.000	0.000	0.000
394	A	746	SER	0	-0.129	-0.050	83.313	0.032	0.032	0.000	0.000	0.000	0.000
395	A	747	LEU	0	-0.064	-0.040	84.136	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	748	ASN	0	-0.058	-0.034	87.657	0.050	0.050	0.000	0.000	0.000	0.000
397	A	749	ILE	0	-0.027	-0.009	86.886	0.015	0.015	0.000	0.000	0.000	0.000
398	A	750	ASP	-1	-0.807	-0.908	88.877	-3.531	-3.531	0.000	0.000	0.000	0.000
399	A	751	PRO	0	-0.012	-0.012	86.690	-0.021	-0.021	0.000	0.000	0.000	0.000
400	A	752	ASP	-1	-0.768	-0.868	87.489	-3.712	-3.712	0.000	0.000	0.000	0.000
401	A	753	ALA	0	0.046	0.034	89.165	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	754	LYS	1	0.795	0.866	90.136	3.506	3.506	0.000	0.000	0.000	0.000
403	A	755	VAL	0	-0.083	-0.025	83.941	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	756	GLU	-1	-0.978	-0.984	86.883	-3.583	-3.583	0.000	0.000	0.000	0.000
405	A	757	GLU	-1	-0.892	-0.970	89.435	-3.397	-3.397	0.000	0.000	0.000	0.000
406	A	758	GLU	-1	-0.800	-0.878	89.205	-3.472	-3.472	0.000	0.000	0.000	0.000
407	A	759	PRO	0	-0.104	-0.048	85.441	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	760	GLU	-1	-0.956	-0.984	87.286	-3.576	-3.576	0.000	0.000	0.000	0.000
409	A	761	GLU	-1	-0.931	-0.955	90.065	-3.339	-3.339	0.000	0.000	0.000	0.000
410	A	762	GLU	-1	-0.930	-0.970	86.285	-3.677	-3.677	0.000	0.000	0.000	0.000
411	A	763	PRO	0	-0.105	-0.047	90.113	0.007	0.007	0.000	0.000	0.000	0.000
412	A	764	GLU	-1	-0.967	-0.967	92.535	-3.278	-3.278	0.000	0.000	0.000	0.000
413	A	765	GLU	-1	-1.142	-1.060	87.378	-3.674	-3.674	0.000	0.000	0.000	0.000

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