FMO DATABASE

FMODB ID: 85VQY

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7027278.727567
FMO2-HF: Nuclear repulsion	6858144.738352
FMO2-HF: Total energy	-169133.989216
FMO2-MP2: Total energy	-169628.690071

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.
-124.868	-122.782	27.537	-14	-15.624	-0.17

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 : 0.812 / q_NPA : 0.878

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	0.065	0.033	3.281	-9.372	-7.503	0.039	-0.897	-1.011	-0.002
4	A	343	TRP	0	-0.024	-0.015	5.682	-3.282	-3.282	0.000	0.000	0.000	0.000
5	A	344	GLN	0	-0.062	-0.042	3.495	-0.117	0.530	0.023	-0.142	-0.527	0.000
6	A	345	ARG	1	0.772	0.865	2.040	33.631	34.693	8.199	-3.356	-5.906	-0.022
7	A	346	PRO	0	-0.005	-0.002	2.591	14.520	13.811	0.292	1.341	-0.924	-0.003
8	A	347	SER	0	0.021	-0.002	5.646	-1.429	-1.429	0.000	0.000	0.000	0.000
9	A	348	LYS	1	0.939	0.967	8.249	30.868	30.868	0.000	0.000	0.000	0.000
10	A	349	GLU	-1	-0.818	-0.892	1.725	-146.607	-147.538	18.985	-10.936	-7.119	-0.143
11	A	350	VAL	0	-0.033	-0.008	5.521	-5.513	-5.513	0.000	0.000	0.000	0.000
12	A	351	GLU	-1	-0.837	-0.919	7.671	-21.988	-21.988	0.000	0.000	0.000	0.000
13	A	352	ASP	-1	-0.810	-0.872	11.138	-18.366	-18.366	0.000	0.000	0.000	0.000
14	A	353	ASP	-1	-0.835	-0.922	14.389	-17.959	-17.959	0.000	0.000	0.000	0.000
15	A	354	GLU	-1	-0.804	-0.868	8.295	-37.270	-37.270	0.000	0.000	0.000	0.000
16	A	355	TYR	0	-0.038	-0.029	9.825	-0.562	-0.562	0.000	0.000	0.000	0.000
17	A	356	LYS	1	0.833	0.912	13.089	17.976	17.976	0.000	0.000	0.000	0.000
18	A	357	ALA	0	0.001	0.002	13.665	1.083	1.083	0.000	0.000	0.000	0.000
19	A	358	PHE	0	-0.024	-0.024	10.217	0.359	0.359	0.000	0.000	0.000	0.000
20	A	359	TYR	0	0.051	0.041	13.349	0.673	0.673	0.000	0.000	0.000	0.000
21	A	360	LYS	1	0.859	0.915	16.606	15.125	15.125	0.000	0.000	0.000	0.000
22	A	361	SER	0	-0.120	-0.072	13.954	0.672	0.672	0.000	0.000	0.000	0.000
23	A	362	PHE	0	-0.057	-0.031	15.275	0.509	0.509	0.000	0.000	0.000	0.000
24	A	363	SER	0	-0.003	-0.016	17.648	0.301	0.301	0.000	0.000	0.000	0.000
25	A	364	LYS	1	0.906	0.957	19.850	13.517	13.517	0.000	0.000	0.000	0.000
26	A	365	GLU	-1	-0.715	-0.809	21.818	-13.016	-13.016	0.000	0.000	0.000	0.000
27	A	366	SER	0	0.003	-0.007	22.880	0.397	0.397	0.000	0.000	0.000	0.000
28	A	367	ASP	-1	-0.852	-0.885	23.847	-12.303	-12.303	0.000	0.000	0.000	0.000
29	A	368	ASP	-1	-0.820	-0.912	21.332	-15.407	-15.407	0.000	0.000	0.000	0.000
30	A	369	PRO	0	-0.041	-0.008	18.139	0.449	0.449	0.000	0.000	0.000	0.000
31	A	370	MET	0	-0.021	0.007	21.444	0.024	0.024	0.000	0.000	0.000	0.000
32	A	371	ALA	0	-0.021	-0.015	20.914	0.080	0.080	0.000	0.000	0.000	0.000
33	A	372	TYR	0	-0.008	-0.042	14.035	-0.314	-0.314	0.000	0.000	0.000	0.000
34	A	373	ILE	0	-0.042	-0.022	15.271	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	374	HIS	0	0.041	0.028	7.299	-1.375	-1.375	0.000	0.000	0.000	0.000
36	A	375	PHE	0	-0.067	-0.039	11.657	0.159	0.159	0.000	0.000	0.000	0.000
37	A	376	THR	0	-0.013	-0.024	9.720	-1.698	-1.698	0.000	0.000	0.000	0.000
38	A	377	ALA	0	-0.005	-0.001	11.690	1.317	1.317	0.000	0.000	0.000	0.000
39	A	378	GLU	-1	-0.769	-0.863	13.134	-22.107	-22.107	0.000	0.000	0.000	0.000
40	A	379	GLY	0	-0.015	-0.008	16.658	0.866	0.866	0.000	0.000	0.000	0.000
41	A	380	GLU	-1	-0.897	-0.950	20.354	-12.011	-12.011	0.000	0.000	0.000	0.000
42	A	381	VAL	0	-0.001	0.003	18.991	0.384	0.384	0.000	0.000	0.000	0.000
43	A	382	THR	0	0.020	0.009	14.280	0.090	0.090	0.000	0.000	0.000	0.000
44	A	383	PHE	0	0.002	-0.018	13.370	0.806	0.806	0.000	0.000	0.000	0.000
45	A	384	LYS	1	0.905	0.961	7.250	31.057	31.057	0.000	0.000	0.000	0.000
46	A	385	SER	0	-0.041	-0.041	11.105	1.584	1.584	0.000	0.000	0.000	0.000
47	A	386	ILE	0	0.006	0.008	8.728	-1.478	-1.478	0.000	0.000	0.000	0.000
48	A	387	LEU	0	-0.038	0.002	12.997	1.079	1.079	0.000	0.000	0.000	0.000
49	A	388	PHE	0	0.045	-0.006	13.685	-0.578	-0.578	0.000	0.000	0.000	0.000
50	A	389	VAL	0	-0.025	-0.005	18.974	0.580	0.580	0.000	0.000	0.000	0.000
51	A	390	PRO	0	0.010	0.005	22.685	-0.298	-0.298	0.000	0.000	0.000	0.000
52	A	391	THR	0	0.013	-0.040	23.910	0.207	0.207	0.000	0.000	0.000	0.000
53	A	392	SER	0	-0.040	-0.022	26.724	0.502	0.502	0.000	0.000	0.000	0.000
54	A	393	ALA	0	0.035	0.021	28.121	-0.330	-0.330	0.000	0.000	0.000	0.000
55	A	394	PRO	0	-0.085	-0.022	30.046	0.268	0.268	0.000	0.000	0.000	0.000
56	A	408	TYR	0	0.004	0.002	21.631	0.106	0.106	0.000	0.000	0.000	0.000
57	A	409	ILE	0	-0.018	-0.012	18.033	-0.626	-0.626	0.000	0.000	0.000	0.000
58	A	410	LYS	1	0.862	0.946	14.184	16.759	16.759	0.000	0.000	0.000	0.000
59	A	411	LEU	0	0.010	0.013	14.961	-1.097	-1.097	0.000	0.000	0.000	0.000
60	A	412	TYR	0	-0.010	-0.017	10.880	0.430	0.430	0.000	0.000	0.000	0.000
61	A	413	VAL	0	0.001	-0.015	13.331	0.061	0.061	0.000	0.000	0.000	0.000
62	A	414	ARG	1	0.790	0.890	11.218	16.373	16.373	0.000	0.000	0.000	0.000
63	A	415	ARG	1	0.876	0.922	4.768	33.765	33.913	-0.001	-0.010	-0.137	0.000
64	A	416	VAL	0	-0.007	0.019	9.056	0.128	0.128	0.000	0.000	0.000	0.000
65	A	417	PHE	0	-0.027	-0.019	12.131	-0.194	-0.194	0.000	0.000	0.000	0.000
66	A	418	ILE	0	-0.060	-0.031	13.795	0.712	0.712	0.000	0.000	0.000	0.000
67	A	419	THR	0	-0.024	-0.043	17.385	0.690	0.690	0.000	0.000	0.000	0.000
68	A	420	ASP	-1	-0.837	-0.941	18.295	-14.385	-14.385	0.000	0.000	0.000	0.000
69	A	421	ASP	-1	-0.815	-0.869	20.450	-11.224	-11.224	0.000	0.000	0.000	0.000
70	A	422	PHE	0	-0.015	0.000	21.856	0.360	0.360	0.000	0.000	0.000	0.000
71	A	423	HIS	0	0.003	-0.019	24.006	-0.297	-0.297	0.000	0.000	0.000	0.000
72	A	424	ASP	-1	-0.882	-0.912	26.461	-10.630	-10.630	0.000	0.000	0.000	0.000
73	A	425	MET	0	0.015	0.005	18.959	0.056	0.056	0.000	0.000	0.000	0.000
74	A	426	MET	0	-0.029	-0.012	22.500	-0.410	-0.410	0.000	0.000	0.000	0.000
75	A	427	PRO	0	-0.047	-0.023	25.511	0.389	0.389	0.000	0.000	0.000	0.000
76	A	428	LYS	1	0.953	0.980	28.776	8.514	8.514	0.000	0.000	0.000	0.000
77	A	429	TYR	0	-0.037	-0.023	29.357	-0.196	-0.196	0.000	0.000	0.000	0.000
78	A	430	LEU	0	-0.013	-0.013	25.429	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	431	ASN	0	0.005	0.001	25.829	-0.526	-0.526	0.000	0.000	0.000	0.000
80	A	432	PHE	0	0.025	0.029	25.600	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	433	VAL	0	-0.050	-0.025	20.503	-0.363	-0.363	0.000	0.000	0.000	0.000
82	A	434	LYS	1	0.836	0.908	19.443	12.963	12.963	0.000	0.000	0.000	0.000
83	A	435	GLY	0	0.006	-0.014	16.141	-0.489	-0.489	0.000	0.000	0.000	0.000
84	A	436	VAL	0	-0.013	0.003	10.871	0.425	0.425	0.000	0.000	0.000	0.000
85	A	437	VAL	0	-0.013	0.000	13.709	-0.568	-0.568	0.000	0.000	0.000	0.000
86	A	438	ASP	-1	-0.747	-0.854	8.542	-24.222	-24.222	0.000	0.000	0.000	0.000
87	A	439	SER	0	-0.009	-0.018	12.054	-0.592	-0.592	0.000	0.000	0.000	0.000
88	A	440	ASP	-1	-0.826	-0.914	11.851	-21.804	-21.804	0.000	0.000	0.000	0.000
89	A	441	ASP	-1	-0.817	-0.887	14.452	-15.208	-15.208	0.000	0.000	0.000	0.000
90	A	442	LEU	0	-0.025	-0.012	17.827	0.783	0.783	0.000	0.000	0.000	0.000
91	A	443	PRO	0	0.007	0.003	18.872	-0.336	-0.336	0.000	0.000	0.000	0.000
92	A	444	LEU	0	0.029	0.014	15.559	0.215	0.215	0.000	0.000	0.000	0.000
93	A	445	ASN	0	-0.037	-0.015	19.000	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	446	VAL	0	0.027	0.017	21.991	0.493	0.493	0.000	0.000	0.000	0.000
95	A	447	SER	0	0.003	-0.001	24.087	-0.290	-0.290	0.000	0.000	0.000	0.000
96	A	448	ARG	1	0.990	0.982	21.996	11.042	11.042	0.000	0.000	0.000	0.000
97	A	449	GLU	-1	-0.815	-0.888	25.458	-9.316	-9.316	0.000	0.000	0.000	0.000
98	A	450	THR	0	0.001	-0.020	27.277	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	451	LEU	0	-0.055	-0.026	20.301	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	452	GLN	0	-0.037	-0.022	24.492	-0.323	-0.323	0.000	0.000	0.000	0.000
101	A	453	GLN	0	-0.028	-0.017	26.151	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	454	HIS	0	0.021	0.026	24.823	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	455	LYS	1	0.885	0.927	26.762	11.129	11.129	0.000	0.000	0.000	0.000
104	A	456	LEU	0	0.008	-0.015	21.658	0.041	0.041	0.000	0.000	0.000	0.000
105	A	457	LEU	0	0.058	0.057	22.336	-0.529	-0.529	0.000	0.000	0.000	0.000
106	A	458	LYS	1	1.002	0.992	24.153	9.356	9.356	0.000	0.000	0.000	0.000
107	A	459	VAL	0	-0.076	-0.028	22.928	0.255	0.255	0.000	0.000	0.000	0.000
108	A	460	ILE	0	0.066	0.026	18.830	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	461	ARG	1	0.954	0.987	21.423	10.549	10.549	0.000	0.000	0.000	0.000
110	A	462	LYS	1	0.890	0.931	23.606	11.225	11.225	0.000	0.000	0.000	0.000
111	A	463	LYS	1	0.710	0.863	18.067	16.336	16.336	0.000	0.000	0.000	0.000
112	A	464	LEU	0	0.050	0.025	17.471	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	465	VAL	0	0.026	0.028	20.590	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	466	ARG	1	0.895	0.936	23.493	12.383	12.383	0.000	0.000	0.000	0.000
115	A	467	LYS	1	0.895	0.942	17.504	16.474	16.474	0.000	0.000	0.000	0.000
116	A	468	THR	0	0.041	0.003	20.645	-0.350	-0.350	0.000	0.000	0.000	0.000
117	A	469	LEU	0	-0.020	-0.011	21.978	0.192	0.192	0.000	0.000	0.000	0.000
118	A	470	ASP	-1	-0.832	-0.896	20.989	-13.913	-13.913	0.000	0.000	0.000	0.000
119	A	471	MET	0	-0.071	-0.005	19.858	-0.303	-0.303	0.000	0.000	0.000	0.000
120	A	472	ILE	0	0.033	0.013	21.665	0.205	0.205	0.000	0.000	0.000	0.000
121	A	473	LYS	1	0.850	0.918	25.250	11.233	11.233	0.000	0.000	0.000	0.000
122	A	474	LYS	1	0.911	0.967	19.178	15.981	15.981	0.000	0.000	0.000	0.000
123	A	475	ILE	0	-0.034	0.001	23.837	-0.461	-0.461	0.000	0.000	0.000	0.000
124	A	476	ALA	0	-0.018	-0.018	25.869	0.396	0.396	0.000	0.000	0.000	0.000
125	A	477	ASP	-1	-0.912	-0.962	27.750	-9.649	-9.649	0.000	0.000	0.000	0.000
126	A	478	GLU	-1	-0.793	-0.892	30.494	-10.554	-10.554	0.000	0.000	0.000	0.000
127	A	479	LYS	1	0.906	0.951	24.586	12.880	12.880	0.000	0.000	0.000	0.000
128	A	480	TYR	0	-0.050	-0.041	28.940	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	481	ASN	0	0.048	0.012	30.924	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	482	ASP	-1	-0.869	-0.930	34.109	-8.815	-8.815	0.000	0.000	0.000	0.000
131	A	483	THR	0	-0.101	-0.062	29.445	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	484	PHE	0	0.034	0.003	26.879	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	485	TRP	0	-0.007	0.016	30.484	0.022	0.022	0.000	0.000	0.000	0.000
134	A	486	LYS	1	0.873	0.927	33.848	9.420	9.420	0.000	0.000	0.000	0.000
135	A	487	GLU	-1	-0.834	-0.887	30.633	-9.496	-9.496	0.000	0.000	0.000	0.000
136	A	488	PHE	0	-0.007	-0.010	27.588	0.100	0.100	0.000	0.000	0.000	0.000
137	A	489	GLY	0	0.054	0.012	31.951	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	490	THR	0	-0.023	-0.024	34.752	0.170	0.170	0.000	0.000	0.000	0.000
139	A	491	ASN	0	-0.006	-0.005	30.746	0.276	0.276	0.000	0.000	0.000	0.000
140	A	492	ILE	0	-0.001	0.005	29.687	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	493	LYS	1	0.850	0.912	33.244	8.117	8.117	0.000	0.000	0.000	0.000
142	A	494	LEU	0	0.023	0.009	34.900	0.181	0.181	0.000	0.000	0.000	0.000
143	A	495	GLY	0	0.029	-0.002	32.855	0.053	0.053	0.000	0.000	0.000	0.000
144	A	496	VAL	0	-0.033	-0.013	33.705	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	497	ILE	0	-0.011	0.008	36.323	0.143	0.143	0.000	0.000	0.000	0.000
146	A	498	GLU	-1	-0.851	-0.947	33.358	-9.164	-9.164	0.000	0.000	0.000	0.000
147	A	499	ASP	-1	-0.803	-0.864	30.048	-10.399	-10.399	0.000	0.000	0.000	0.000
148	A	500	HIS	0	0.018	-0.004	33.709	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	501	SER	0	-0.090	-0.048	30.877	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	502	ASN	0	0.006	-0.035	28.048	-0.454	-0.454	0.000	0.000	0.000	0.000
151	A	503	ARG	1	0.876	0.960	31.420	8.108	8.108	0.000	0.000	0.000	0.000
152	A	504	THR	0	0.059	0.019	34.778	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	505	ARG	1	0.796	0.900	25.004	11.898	11.898	0.000	0.000	0.000	0.000
154	A	506	LEU	0	0.015	0.006	30.061	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	507	ALA	0	0.034	0.019	32.770	0.077	0.077	0.000	0.000	0.000	0.000
156	A	508	LYS	1	0.802	0.878	33.503	8.786	8.786	0.000	0.000	0.000	0.000
157	A	509	LEU	0	-0.055	-0.017	28.707	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	510	LEU	0	-0.031	0.009	33.103	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	511	ARG	1	0.859	0.930	33.466	9.323	9.323	0.000	0.000	0.000	0.000
160	A	512	PHE	0	-0.001	-0.005	38.480	0.025	0.025	0.000	0.000	0.000	0.000
161	A	513	GLN	0	0.105	0.068	42.184	0.078	0.078	0.000	0.000	0.000	0.000
162	A	514	SER	0	-0.032	-0.052	45.232	0.028	0.028	0.000	0.000	0.000	0.000
163	A	515	SER	0	0.018	0.007	48.146	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	516	HIS	0	-0.021	0.004	46.455	0.174	0.174	0.000	0.000	0.000	0.000
165	A	517	HIS	0	0.043	0.030	46.635	0.102	0.102	0.000	0.000	0.000	0.000
166	A	518	PRO	0	-0.007	-0.004	49.077	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	519	SER	0	-0.059	-0.043	45.992	0.090	0.090	0.000	0.000	0.000	0.000
168	A	520	ASP	-1	-0.874	-0.921	43.067	-7.499	-7.499	0.000	0.000	0.000	0.000
169	A	521	ILE	0	-0.055	-0.036	37.664	0.097	0.097	0.000	0.000	0.000	0.000
170	A	522	THR	0	0.001	0.006	40.712	-0.114	-0.114	0.000	0.000	0.000	0.000
171	A	523	SER	0	-0.010	-0.021	37.126	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	524	LEU	0	0.007	-0.010	39.054	0.224	0.224	0.000	0.000	0.000	0.000
173	A	525	ASP	-1	-0.806	-0.913	37.097	-8.599	-8.599	0.000	0.000	0.000	0.000
174	A	526	GLN	0	0.097	0.061	38.668	0.133	0.133	0.000	0.000	0.000	0.000
175	A	527	TYR	0	-0.016	-0.008	41.832	0.206	0.206	0.000	0.000	0.000	0.000
176	A	528	VAL	0	-0.027	-0.041	43.037	0.195	0.195	0.000	0.000	0.000	0.000
177	A	529	GLU	-1	-0.987	-0.985	42.518	-7.624	-7.624	0.000	0.000	0.000	0.000
178	A	530	ARG	1	0.855	0.912	43.577	7.347	7.347	0.000	0.000	0.000	0.000
179	A	531	MET	0	-0.122	-0.026	47.875	0.120	0.120	0.000	0.000	0.000	0.000
180	A	532	LYS	1	0.865	0.921	50.067	5.910	5.910	0.000	0.000	0.000	0.000
181	A	533	GLU	-1	-0.873	-0.937	52.883	-6.107	-6.107	0.000	0.000	0.000	0.000
182	A	534	LYS	1	0.846	0.907	53.986	5.444	5.444	0.000	0.000	0.000	0.000
183	A	535	GLN	0	-0.023	0.010	51.364	0.087	0.087	0.000	0.000	0.000	0.000
184	A	536	ASP	-1	-0.779	-0.890	51.011	-6.136	-6.136	0.000	0.000	0.000	0.000
185	A	537	LYS	1	0.847	0.924	50.264	5.905	5.905	0.000	0.000	0.000	0.000
186	A	538	ILE	0	0.050	0.030	44.654	0.026	0.026	0.000	0.000	0.000	0.000
187	A	539	TYR	0	-0.002	-0.008	48.909	0.036	0.036	0.000	0.000	0.000	0.000
188	A	540	PHE	0	0.023	0.005	48.414	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	541	MET	0	-0.014	0.028	50.439	0.156	0.156	0.000	0.000	0.000	0.000
190	A	542	ALA	0	-0.008	-0.016	49.942	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	543	GLY	0	0.016	0.000	50.707	0.165	0.165	0.000	0.000	0.000	0.000
192	A	544	SER	0	-0.070	-0.067	50.472	-0.139	-0.139	0.000	0.000	0.000	0.000
193	A	545	SER	0	0.001	0.003	50.146	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	546	ARG	1	0.835	0.901	48.278	6.576	6.576	0.000	0.000	0.000	0.000
195	A	547	LYS	1	1.019	1.009	50.897	5.803	5.803	0.000	0.000	0.000	0.000
196	A	548	GLU	-1	-0.823	-0.860	54.244	-5.792	-5.792	0.000	0.000	0.000	0.000
197	A	549	ALA	0	-0.016	-0.011	51.970	0.086	0.086	0.000	0.000	0.000	0.000
198	A	550	GLU	-1	-0.843	-0.921	53.275	-6.112	-6.112	0.000	0.000	0.000	0.000
199	A	551	SER	0	-0.031	-0.021	55.301	0.109	0.109	0.000	0.000	0.000	0.000
200	A	552	SER	0	-0.004	0.013	57.018	0.165	0.165	0.000	0.000	0.000	0.000
201	A	553	PRO	0	0.036	0.024	58.991	0.016	0.016	0.000	0.000	0.000	0.000
202	A	554	PHE	0	-0.048	-0.047	57.993	0.019	0.019	0.000	0.000	0.000	0.000
203	A	555	VAL	0	0.033	0.009	55.314	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	556	GLU	-1	-0.711	-0.801	58.321	-5.028	-5.028	0.000	0.000	0.000	0.000
205	A	557	ARG	1	0.843	0.926	61.544	5.010	5.010	0.000	0.000	0.000	0.000
206	A	558	LEU	0	-0.036	-0.018	56.722	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	559	LEU	0	0.039	0.020	54.812	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	560	LYS	1	0.888	0.956	58.168	4.902	4.902	0.000	0.000	0.000	0.000
209	A	561	LYS	1	0.783	0.884	59.758	5.232	5.232	0.000	0.000	0.000	0.000
210	A	562	GLY	0	0.032	0.016	57.526	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	563	TYR	0	-0.065	-0.036	54.399	-0.110	-0.110	0.000	0.000	0.000	0.000
212	A	564	GLU	-1	-0.732	-0.817	47.164	-6.893	-6.893	0.000	0.000	0.000	0.000
213	A	565	VAL	0	-0.047	-0.018	51.265	0.010	0.010	0.000	0.000	0.000	0.000
214	A	566	ILE	0	0.026	0.003	44.595	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	567	TYR	0	-0.020	-0.021	47.524	0.149	0.149	0.000	0.000	0.000	0.000
216	A	568	LEU	0	-0.054	-0.019	44.657	-0.151	-0.151	0.000	0.000	0.000	0.000
217	A	569	THR	0	-0.016	-0.042	45.268	0.172	0.172	0.000	0.000	0.000	0.000
218	A	570	GLU	-1	-0.866	-0.905	41.577	-7.354	-7.354	0.000	0.000	0.000	0.000
219	A	571	PRO	0	-0.003	-0.008	44.117	0.049	0.049	0.000	0.000	0.000	0.000
220	A	572	VAL	0	0.009	-0.003	39.730	0.057	0.057	0.000	0.000	0.000	0.000
221	A	573	ASP	-1	-0.701	-0.848	42.448	-7.567	-7.567	0.000	0.000	0.000	0.000
222	A	574	GLU	-1	-0.747	-0.869	43.960	-6.290	-6.290	0.000	0.000	0.000	0.000
223	A	575	TYR	0	-0.017	-0.037	44.064	0.028	0.028	0.000	0.000	0.000	0.000
224	A	576	CYS	0	-0.077	-0.017	38.996	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	577	ILE	0	0.023	0.009	41.886	-0.089	-0.089	0.000	0.000	0.000	0.000
226	A	578	GLN	0	-0.014	-0.002	43.995	0.147	0.147	0.000	0.000	0.000	0.000
227	A	579	ALA	0	-0.028	0.000	41.273	0.055	0.055	0.000	0.000	0.000	0.000
228	A	580	LEU	0	-0.047	-0.031	39.043	-0.221	-0.221	0.000	0.000	0.000	0.000
229	A	581	PRO	0	-0.016	-0.016	42.321	0.098	0.098	0.000	0.000	0.000	0.000
230	A	582	GLU	-1	-0.874	-0.927	42.501	-7.183	-7.183	0.000	0.000	0.000	0.000
231	A	583	PHE	0	0.009	-0.006	37.911	-0.242	-0.242	0.000	0.000	0.000	0.000
232	A	584	ASP	-1	-0.814	-0.884	39.430	-8.141	-8.141	0.000	0.000	0.000	0.000
233	A	585	GLY	0	0.023	0.017	42.120	0.144	0.144	0.000	0.000	0.000	0.000
234	A	586	LYS	1	0.845	0.925	45.277	6.899	6.899	0.000	0.000	0.000	0.000
235	A	587	ARG	1	0.822	0.894	46.139	6.788	6.788	0.000	0.000	0.000	0.000
236	A	588	PHE	0	0.030	0.016	42.633	0.094	0.094	0.000	0.000	0.000	0.000
237	A	589	GLN	0	-0.056	-0.035	48.675	0.093	0.093	0.000	0.000	0.000	0.000
238	A	590	ASN	0	0.028	0.029	51.836	0.042	0.042	0.000	0.000	0.000	0.000
239	A	591	VAL	0	0.019	-0.004	52.859	0.112	0.112	0.000	0.000	0.000	0.000
240	A	592	ALA	0	0.012	0.014	55.647	0.126	0.126	0.000	0.000	0.000	0.000
241	A	593	LYS	1	0.844	0.938	52.294	6.123	6.123	0.000	0.000	0.000	0.000
242	A	594	GLU	-1	-0.794	-0.898	57.627	-5.169	-5.169	0.000	0.000	0.000	0.000
243	A	595	GLY	0	0.019	0.007	57.210	-0.107	-0.107	0.000	0.000	0.000	0.000
244	A	596	VAL	0	-0.037	-0.017	57.002	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	597	LYS	1	0.845	0.911	55.845	5.867	5.867	0.000	0.000	0.000	0.000
246	A	598	PHE	0	0.016	-0.009	59.484	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	599	ASP	-1	-0.833	-0.894	61.018	-5.311	-5.311	0.000	0.000	0.000	0.000
248	A	600	GLU	-1	-0.765	-0.867	62.884	-4.966	-4.966	0.000	0.000	0.000	0.000
249	A	601	SER	0	0.035	0.024	65.390	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	602	GLU	-1	-0.784	-0.891	68.330	-4.769	-4.769	0.000	0.000	0.000	0.000
251	A	603	LYS	1	0.849	0.903	71.264	4.288	4.288	0.000	0.000	0.000	0.000
252	A	604	THR	0	-0.034	-0.008	68.625	0.043	0.043	0.000	0.000	0.000	0.000
253	A	605	LYS	1	0.792	0.897	66.423	4.867	4.867	0.000	0.000	0.000	0.000
254	A	606	GLU	-1	-0.732	-0.846	71.242	-4.245	-4.245	0.000	0.000	0.000	0.000
255	A	607	SER	0	-0.038	-0.027	73.834	0.070	0.070	0.000	0.000	0.000	0.000
256	A	608	ARG	1	0.752	0.863	67.015	4.770	4.770	0.000	0.000	0.000	0.000
257	A	609	GLU	-1	-0.797	-0.899	71.449	-4.524	-4.524	0.000	0.000	0.000	0.000
258	A	610	ALA	0	-0.013	-0.001	74.729	0.052	0.052	0.000	0.000	0.000	0.000
259	A	611	ILE	0	-0.058	-0.031	74.993	0.048	0.048	0.000	0.000	0.000	0.000
260	A	612	GLU	-1	-0.874	-0.961	70.666	-4.577	-4.577	0.000	0.000	0.000	0.000
261	A	613	LYS	1	0.833	0.890	75.441	4.192	4.192	0.000	0.000	0.000	0.000
262	A	614	GLU	-1	-0.813	-0.864	79.054	-4.030	-4.030	0.000	0.000	0.000	0.000
263	A	615	PHE	0	0.008	-0.017	76.382	0.043	0.043	0.000	0.000	0.000	0.000
264	A	616	GLU	-1	-0.803	-0.862	77.874	-4.149	-4.149	0.000	0.000	0.000	0.000
265	A	617	PRO	0	0.026	0.008	78.899	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	618	LEU	0	0.015	0.015	77.146	0.005	0.005	0.000	0.000	0.000	0.000
267	A	619	LEU	0	-0.016	-0.021	73.841	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	620	ASN	0	0.035	0.011	76.569	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	621	TRP	0	0.015	0.011	78.821	-0.053	-0.053	0.000	0.000	0.000	0.000
270	A	622	MET	0	-0.044	-0.023	75.249	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	623	LYS	1	0.848	0.931	72.960	4.367	4.367	0.000	0.000	0.000	0.000
272	A	624	ASP	-1	-0.891	-0.960	75.996	-4.167	-4.167	0.000	0.000	0.000	0.000
273	A	625	LYS	1	0.713	0.831	79.175	3.804	3.804	0.000	0.000	0.000	0.000
274	A	626	ALA	0	0.007	0.020	79.157	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	627	LEU	0	-0.046	-0.032	73.963	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	628	LYS	1	0.954	0.992	74.640	4.035	4.035	0.000	0.000	0.000	0.000
277	A	629	ASP	-1	-0.905	-0.952	73.428	-4.305	-4.305	0.000	0.000	0.000	0.000
278	A	630	LYS	1	0.840	0.917	71.624	4.368	4.368	0.000	0.000	0.000	0.000
279	A	631	ILE	0	-0.028	-0.011	69.399	-0.093	-0.093	0.000	0.000	0.000	0.000
280	A	632	GLU	-1	-0.920	-0.943	66.048	-4.846	-4.846	0.000	0.000	0.000	0.000
281	A	633	LYS	1	0.811	0.884	64.880	5.010	5.010	0.000	0.000	0.000	0.000
282	A	634	ALA	0	0.045	0.030	69.922	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	635	VAL	0	-0.006	-0.008	67.544	0.030	0.030	0.000	0.000	0.000	0.000
284	A	636	VAL	0	0.048	0.024	70.555	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	637	SER	0	-0.019	-0.028	65.616	-0.084	-0.084	0.000	0.000	0.000	0.000
286	A	638	GLN	0	-0.004	-0.004	64.834	0.016	0.016	0.000	0.000	0.000	0.000
287	A	639	ARG	1	0.786	0.885	59.148	5.271	5.271	0.000	0.000	0.000	0.000
288	A	640	LEU	0	-0.020	0.023	62.743	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	641	THR	0	-0.077	-0.058	64.924	0.000	0.000	0.000	0.000	0.000	0.000
290	A	642	GLU	-1	-0.873	-0.943	66.753	-4.781	-4.781	0.000	0.000	0.000	0.000
291	A	643	SER	0	-0.005	-0.034	65.346	0.065	0.065	0.000	0.000	0.000	0.000
292	A	644	PRO	0	-0.025	-0.004	68.042	0.006	0.006	0.000	0.000	0.000	0.000
293	A	645	CYS	0	0.007	-0.014	68.946	0.053	0.053	0.000	0.000	0.000	0.000
294	A	646	ALA	0	-0.021	0.002	63.829	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	647	LEU	0	0.013	0.018	64.211	0.050	0.050	0.000	0.000	0.000	0.000
296	A	648	VAL	0	-0.024	-0.013	60.392	-0.106	-0.106	0.000	0.000	0.000	0.000
297	A	649	ALA	0	0.013	0.019	58.268	0.072	0.072	0.000	0.000	0.000	0.000
298	A	650	SER	0	0.059	-0.002	59.770	-0.059	-0.059	0.000	0.000	0.000	0.000
299	A	651	GLN	0	-0.005	0.004	55.123	-0.081	-0.081	0.000	0.000	0.000	0.000
300	A	652	TYR	0	-0.046	-0.042	52.767	-0.154	-0.154	0.000	0.000	0.000	0.000
301	A	653	GLY	0	0.013	0.028	55.097	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	654	TRP	0	-0.010	-0.026	53.503	-0.101	-0.101	0.000	0.000	0.000	0.000
303	A	655	SER	0	0.039	-0.003	53.161	0.131	0.131	0.000	0.000	0.000	0.000
304	A	656	GLY	0	0.076	0.034	56.190	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	657	ASN	0	-0.003	-0.008	49.622	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	658	MET	0	-0.017	-0.001	48.237	-0.054	-0.054	0.000	0.000	0.000	0.000
307	A	659	GLU	-1	-0.815	-0.898	52.819	-5.374	-5.374	0.000	0.000	0.000	0.000
308	A	660	ARG	1	0.941	0.977	51.157	6.077	6.077	0.000	0.000	0.000	0.000
309	A	661	ILE	0	-0.035	-0.011	48.380	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	662	MET	0	-0.026	0.013	49.972	-0.076	-0.076	0.000	0.000	0.000	0.000
311	A	663	LYS	1	0.890	0.927	52.763	5.377	5.377	0.000	0.000	0.000	0.000
312	A	664	ALA	0	0.023	0.033	52.294	0.050	0.050	0.000	0.000	0.000	0.000
313	A	665	GLN	0	0.035	0.011	47.126	0.005	0.005	0.000	0.000	0.000	0.000
314	A	666	ALA	0	-0.036	-0.031	51.177	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	667	TYR	0	-0.010	0.006	54.129	0.102	0.102	0.000	0.000	0.000	0.000
316	A	668	GLN	0	0.000	-0.008	49.598	0.009	0.009	0.000	0.000	0.000	0.000
317	A	669	THR	0	-0.049	-0.022	47.823	-0.137	-0.137	0.000	0.000	0.000	0.000
318	A	670	GLY	0	-0.042	-0.007	51.067	0.026	0.026	0.000	0.000	0.000	0.000
319	A	671	LYS	1	0.867	0.911	53.160	5.836	5.836	0.000	0.000	0.000	0.000
320	A	672	ASP	-1	-0.772	-0.854	56.756	-5.162	-5.162	0.000	0.000	0.000	0.000
321	A	673	ILE	0	-0.001	0.016	54.538	0.052	0.052	0.000	0.000	0.000	0.000
322	A	674	SER	0	-0.043	-0.045	58.387	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	675	THR	0	-0.003	0.001	61.860	0.034	0.034	0.000	0.000	0.000	0.000
324	A	676	ASN	0	-0.002	-0.006	56.268	-0.071	-0.071	0.000	0.000	0.000	0.000
325	A	677	TYR	0	0.027	0.000	58.342	0.027	0.027	0.000	0.000	0.000	0.000
326	A	678	TYR	0	-0.007	-0.007	53.690	0.055	0.055	0.000	0.000	0.000	0.000
327	A	679	ALA	0	-0.022	-0.006	57.807	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	680	SER	0	0.014	0.011	59.252	0.016	0.016	0.000	0.000	0.000	0.000
329	A	681	GLN	0	-0.020	0.020	60.598	0.033	0.033	0.000	0.000	0.000	0.000
330	A	682	LYS	1	0.875	0.938	63.972	4.494	4.494	0.000	0.000	0.000	0.000
331	A	683	LYS	1	0.850	0.931	60.128	5.268	5.268	0.000	0.000	0.000	0.000
332	A	684	THR	0	0.007	0.004	64.596	0.115	0.115	0.000	0.000	0.000	0.000
333	A	685	PHE	0	0.000	-0.004	65.992	-0.063	-0.063	0.000	0.000	0.000	0.000
334	A	686	GLU	-1	-0.788	-0.879	64.354	-5.037	-5.037	0.000	0.000	0.000	0.000
335	A	687	ILE	0	0.037	0.013	68.175	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	688	ASN	0	-0.029	-0.028	69.583	0.018	0.018	0.000	0.000	0.000	0.000
337	A	689	PRO	0	0.031	0.023	70.661	0.068	0.068	0.000	0.000	0.000	0.000
338	A	690	ARG	1	0.776	0.848	73.175	4.336	4.336	0.000	0.000	0.000	0.000
339	A	691	HIS	0	0.075	0.054	71.522	0.073	0.073	0.000	0.000	0.000	0.000
340	A	692	PRO	0	0.026	0.006	74.690	0.044	0.044	0.000	0.000	0.000	0.000
341	A	693	LEU	0	0.034	0.022	75.368	0.049	0.049	0.000	0.000	0.000	0.000
342	A	694	ILE	0	0.018	0.011	73.824	0.043	0.043	0.000	0.000	0.000	0.000
343	A	695	LYS	1	0.822	0.897	77.242	4.105	4.105	0.000	0.000	0.000	0.000
344	A	696	ASP	-1	-0.763	-0.855	79.901	-3.808	-3.808	0.000	0.000	0.000	0.000
345	A	697	MET	0	-0.003	0.009	77.491	0.030	0.030	0.000	0.000	0.000	0.000
346	A	698	LEU	0	-0.060	-0.024	79.611	0.036	0.036	0.000	0.000	0.000	0.000
347	A	699	ARG	1	0.699	0.828	81.687	3.800	3.800	0.000	0.000	0.000	0.000
348	A	700	ARG	1	0.941	0.947	84.432	3.842	3.842	0.000	0.000	0.000	0.000
349	A	701	VAL	0	-0.011	0.006	82.108	0.030	0.030	0.000	0.000	0.000	0.000
350	A	702	LYS	1	0.835	0.921	83.022	3.918	3.918	0.000	0.000	0.000	0.000
351	A	703	GLU	-1	-0.891	-0.921	87.242	-3.639	-3.639	0.000	0.000	0.000	0.000
352	A	704	ASP	-1	-0.841	-0.938	88.967	-3.548	-3.548	0.000	0.000	0.000	0.000
353	A	705	GLU	-1	-0.872	-0.929	85.759	-3.830	-3.830	0.000	0.000	0.000	0.000
354	A	706	ASP	-1	-0.878	-0.933	86.486	-3.736	-3.736	0.000	0.000	0.000	0.000
355	A	707	ASP	-1	-0.763	-0.849	87.682	-3.703	-3.703	0.000	0.000	0.000	0.000
356	A	708	LYS	1	0.839	0.895	84.470	3.763	3.763	0.000	0.000	0.000	0.000
357	A	709	THR	0	-0.017	-0.018	84.863	-0.049	-0.049	0.000	0.000	0.000	0.000
358	A	710	VAL	0	-0.033	-0.016	81.755	-0.064	-0.064	0.000	0.000	0.000	0.000
359	A	711	SER	0	0.017	0.002	81.317	-0.065	-0.065	0.000	0.000	0.000	0.000
360	A	712	ASP	-1	-0.825	-0.902	80.257	-3.948	-3.948	0.000	0.000	0.000	0.000
361	A	713	LEU	0	0.018	0.014	78.443	-0.070	-0.070	0.000	0.000	0.000	0.000
362	A	714	ALA	0	0.000	-0.004	77.170	-0.078	-0.078	0.000	0.000	0.000	0.000
363	A	715	VAL	0	0.002	0.001	75.525	-0.087	-0.087	0.000	0.000	0.000	0.000
364	A	716	VAL	0	0.051	0.029	74.349	-0.081	-0.081	0.000	0.000	0.000	0.000
365	A	717	LEU	0	-0.018	0.002	72.635	-0.088	-0.088	0.000	0.000	0.000	0.000
366	A	718	PHE	0	0.049	0.014	69.043	-0.085	-0.085	0.000	0.000	0.000	0.000
367	A	719	GLU	-1	-0.773	-0.846	69.670	-4.501	-4.501	0.000	0.000	0.000	0.000
368	A	720	THR	0	0.037	0.003	68.720	-0.081	-0.081	0.000	0.000	0.000	0.000
369	A	721	ALA	0	-0.025	-0.013	67.509	-0.092	-0.092	0.000	0.000	0.000	0.000
370	A	722	THR	0	-0.043	-0.025	65.044	-0.102	-0.102	0.000	0.000	0.000	0.000
371	A	723	LEU	0	0.017	0.016	63.861	-0.107	-0.107	0.000	0.000	0.000	0.000
372	A	724	ARG	1	0.840	0.903	61.849	5.036	5.036	0.000	0.000	0.000	0.000
373	A	725	SER	0	-0.053	-0.034	61.435	-0.079	-0.079	0.000	0.000	0.000	0.000
374	A	726	GLY	0	-0.027	-0.011	58.769	-0.100	-0.100	0.000	0.000	0.000	0.000
375	A	727	TYR	0	-0.076	-0.037	58.861	-0.113	-0.113	0.000	0.000	0.000	0.000
376	A	728	LEU	0	-0.028	-0.019	58.642	0.034	0.034	0.000	0.000	0.000	0.000
377	A	729	LEU	0	0.012	0.003	62.319	0.043	0.043	0.000	0.000	0.000	0.000
378	A	730	PRO	0	-0.044	-0.020	66.080	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	731	ASP	-1	-0.825	-0.918	67.543	-4.386	-4.386	0.000	0.000	0.000	0.000
380	A	732	THR	0	-0.010	-0.016	67.084	0.050	0.050	0.000	0.000	0.000	0.000
381	A	733	LYS	1	0.869	0.945	70.267	4.158	4.158	0.000	0.000	0.000	0.000
382	A	734	ALA	0	0.028	0.004	73.632	0.053	0.053	0.000	0.000	0.000	0.000
383	A	735	TYR	0	-0.075	-0.050	70.485	0.019	0.019	0.000	0.000	0.000	0.000
384	A	736	GLY	0	0.015	0.005	73.611	0.026	0.026	0.000	0.000	0.000	0.000
385	A	737	ASP	-1	-0.757	-0.865	74.804	-4.076	-4.076	0.000	0.000	0.000	0.000
386	A	738	ARG	1	0.827	0.894	74.310	4.320	4.320	0.000	0.000	0.000	0.000
387	A	739	ILE	0	-0.029	-0.016	73.848	0.033	0.033	0.000	0.000	0.000	0.000
388	A	740	GLU	-1	-0.835	-0.883	77.336	-3.893	-3.893	0.000	0.000	0.000	0.000
389	A	741	ARG	1	0.847	0.887	79.735	3.835	3.835	0.000	0.000	0.000	0.000
390	A	742	MET	0	-0.046	-0.014	77.047	0.040	0.040	0.000	0.000	0.000	0.000
391	A	743	LEU	0	-0.033	-0.023	77.180	0.023	0.023	0.000	0.000	0.000	0.000
392	A	744	ARG	1	0.784	0.862	81.569	3.840	3.840	0.000	0.000	0.000	0.000
393	A	745	LEU	0	0.003	0.007	84.589	0.050	0.050	0.000	0.000	0.000	0.000
394	A	746	SER	0	-0.126	-0.065	82.989	0.033	0.033	0.000	0.000	0.000	0.000
395	A	747	LEU	0	-0.051	-0.028	83.715	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	748	ASN	0	-0.070	-0.030	87.474	0.045	0.045	0.000	0.000	0.000	0.000
397	A	749	ILE	0	0.009	0.015	86.716	0.037	0.037	0.000	0.000	0.000	0.000
398	A	750	ASP	-1	-0.804	-0.909	88.543	-3.563	-3.563	0.000	0.000	0.000	0.000
399	A	751	PRO	0	-0.013	-0.029	86.891	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	752	ASP	-1	-0.786	-0.851	86.946	-3.761	-3.761	0.000	0.000	0.000	0.000
401	A	753	ALA	0	0.036	0.016	89.139	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	754	LYS	1	0.752	0.832	90.529	3.496	3.496	0.000	0.000	0.000	0.000
403	A	755	VAL	0	-0.064	-0.022	84.112	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	756	GLU	-1	-0.957	-0.981	87.090	-3.588	-3.588	0.000	0.000	0.000	0.000
405	A	757	GLU	-1	-0.864	-0.904	89.435	-3.393	-3.393	0.000	0.000	0.000	0.000
406	A	758	GLU	-1	-0.832	-0.904	88.811	-3.504	-3.504	0.000	0.000	0.000	0.000
407	A	759	PRO	0	-0.075	-0.044	85.425	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	760	GLU	-1	-0.964	-0.990	87.510	-3.587	-3.587	0.000	0.000	0.000	0.000
409	A	761	GLU	-1	-0.941	-0.956	90.415	-3.347	-3.347	0.000	0.000	0.000	0.000
410	A	762	GLU	-1	-0.944	-0.971	86.123	-3.700	-3.700	0.000	0.000	0.000	0.000
411	A	763	PRO	0	-0.060	-0.028	89.957	0.005	0.005	0.000	0.000	0.000	0.000
412	A	764	GLU	-1	-0.966	-0.968	92.293	-3.290	-3.290	0.000	0.000	0.000	0.000
413	A	765	GLU	-1	-1.174	-1.079	87.382	-3.681	-3.681	0.000	0.000	0.000	0.000

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