FMO DATABASE

FMODB ID: R9GQ8

Calculation Name: 2CGE-A-Xray372

Preferred Name: Heat shock protein HSP 90 (HSP82)

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2CGE

Chain ID: A

ChEMBL ID: CHEMBL3536

UniProt ID: P02829

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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6796498.305298
FMO2-HF: Nuclear repulsion	6634469.097601
FMO2-HF: Total energy	-162029.207697
FMO2-MP2: Total energy	-162509.096157

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:273:THR)

Summations of interaction energy for fragment #1(A:273:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.429	3.118	-0.018	-0.754	-0.918	0.002

Interaction energy analysis for fragmet #1(A:273:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	275	PRO	0	0.028	0.035	3.880	-0.400	1.289	-0.018	-0.754	-0.918	0.002
4	A	276	LEU	0	0.081	0.050	5.775	0.206	0.206	0.000	0.000	0.000	0.000
5	A	277	TRP	0	0.026	-0.005	8.639	0.099	0.099	0.000	0.000	0.000	0.000
6	A	278	THR	0	-0.061	-0.038	7.850	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	279	ARG	1	0.692	0.807	6.007	-1.042	-1.042	0.000	0.000	0.000	0.000
8	A	280	ASN	0	0.050	0.029	9.828	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	281	PRO	0	0.034	0.005	13.187	0.069	0.069	0.000	0.000	0.000	0.000
10	A	282	SER	0	-0.044	-0.021	15.552	0.004	0.004	0.000	0.000	0.000	0.000
11	A	283	ASP	-1	-0.832	-0.911	9.911	1.042	1.042	0.000	0.000	0.000	0.000
12	A	284	ILE	0	-0.057	-0.007	10.335	0.140	0.140	0.000	0.000	0.000	0.000
13	A	285	THR	0	-0.019	-0.009	12.421	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	286	GLN	0	0.007	-0.015	14.822	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	287	GLU	-1	-0.828	-0.903	15.758	0.340	0.340	0.000	0.000	0.000	0.000
16	A	288	GLU	-1	-0.784	-0.856	9.202	0.936	0.936	0.000	0.000	0.000	0.000
17	A	289	TYR	0	0.026	-0.021	12.830	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	290	ASN	0	0.010	-0.001	15.208	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	291	ALA	0	0.019	0.011	13.131	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	292	PHE	0	-0.006	-0.005	9.788	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	293	TYR	0	-0.038	-0.054	13.602	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	294	LYS	1	0.838	0.900	17.380	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	295	SER	0	-0.099	-0.051	13.929	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	296	ILE	0	-0.037	-0.021	13.863	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	297	SER	0	-0.037	-0.014	17.507	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	298	ASN	0	-0.060	-0.030	20.571	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	299	ASP	-1	-0.801	-0.864	22.408	0.072	0.072	0.000	0.000	0.000	0.000
28	A	300	TRP	0	-0.011	-0.008	22.659	0.014	0.014	0.000	0.000	0.000	0.000
29	A	301	GLU	-1	-0.775	-0.853	24.108	0.100	0.100	0.000	0.000	0.000	0.000
30	A	302	ASP	-1	-0.835	-0.918	21.299	0.156	0.156	0.000	0.000	0.000	0.000
31	A	303	PRO	0	-0.047	-0.011	19.712	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	304	LEU	0	-0.004	0.006	22.925	0.012	0.012	0.000	0.000	0.000	0.000
33	A	305	TYR	0	0.004	-0.036	24.203	0.002	0.002	0.000	0.000	0.000	0.000
34	A	306	VAL	0	-0.022	-0.008	17.899	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	307	LYS	1	0.870	0.938	21.132	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	308	HIS	0	-0.039	0.000	12.219	0.013	0.013	0.000	0.000	0.000	0.000
37	A	309	PHE	0	-0.043	-0.024	17.889	0.017	0.017	0.000	0.000	0.000	0.000
38	A	310	SER	0	-0.028	-0.043	17.310	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	311	VAL	0	-0.049	-0.015	19.227	0.021	0.021	0.000	0.000	0.000	0.000
40	A	312	GLU	-1	-0.810	-0.882	19.432	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	313	GLY	0	-0.020	-0.018	22.776	0.014	0.014	0.000	0.000	0.000	0.000
42	A	314	GLN	0	-0.069	-0.035	25.826	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	315	LEU	0	-0.038	-0.029	24.430	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	316	GLU	-1	-0.873	-0.917	20.098	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	317	PHE	0	-0.029	-0.024	18.041	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	318	ARG	1	0.857	0.908	13.088	0.019	0.019	0.000	0.000	0.000	0.000
47	A	319	ALA	0	-0.020	-0.009	16.254	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	320	ILE	0	0.011	0.010	12.434	0.034	0.034	0.000	0.000	0.000	0.000
49	A	321	LEU	0	-0.041	-0.006	16.704	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	322	PHE	0	0.021	-0.003	15.504	0.019	0.019	0.000	0.000	0.000	0.000
51	A	323	ILE	0	-0.002	0.002	21.453	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	324	PRO	0	0.033	0.011	24.853	0.012	0.012	0.000	0.000	0.000	0.000
53	A	325	LYS	1	0.814	0.907	25.640	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	326	ARG	1	0.876	0.918	28.754	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	327	ALA	0	0.033	0.019	29.579	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	328	PRO	0	-0.050	-0.010	27.016	0.000	0.000	0.000	0.000	0.000	0.000
57	A	329	PHE	0	-0.046	-0.033	27.625	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	330	ASP	-1	-0.814	-0.907	32.108	0.009	0.009	0.000	0.000	0.000	0.000
59	A	331	LEU	0	-0.009	0.002	34.645	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	332	PHE	0	-0.010	-0.016	36.013	0.003	0.003	0.000	0.000	0.000	0.000
61	A	333	GLU	-1	-0.797	-0.901	38.140	0.000	0.000	0.000	0.000	0.000	0.000
62	A	334	SER	0	0.041	0.069	34.470	0.000	0.000	0.000	0.000	0.000	0.000
63	A	335	LYS	1	0.831	0.907	35.113	0.020	0.020	0.000	0.000	0.000	0.000
64	A	336	LYS	1	0.837	0.893	34.052	0.024	0.024	0.000	0.000	0.000	0.000
65	A	337	LYS	1	0.919	0.944	29.351	0.025	0.025	0.000	0.000	0.000	0.000
66	A	338	LYS	1	0.833	0.917	26.741	0.083	0.083	0.000	0.000	0.000	0.000
67	A	339	ASN	0	-0.015	-0.031	23.774	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	340	ASN	0	0.019	0.019	20.396	0.004	0.004	0.000	0.000	0.000	0.000
69	A	341	ILE	0	-0.022	0.007	18.900	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	342	LYS	1	0.823	0.908	14.506	0.156	0.156	0.000	0.000	0.000	0.000
71	A	343	LEU	0	0.006	0.003	16.439	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	344	TYR	0	-0.028	-0.022	10.533	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	345	VAL	0	0.034	0.002	15.246	0.052	0.052	0.000	0.000	0.000	0.000
74	A	346	ARG	1	0.795	0.902	14.634	0.285	0.285	0.000	0.000	0.000	0.000
75	A	347	ARG	1	0.897	0.951	7.675	1.098	1.098	0.000	0.000	0.000	0.000
76	A	348	VAL	0	-0.047	-0.013	10.137	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	349	PHE	0	-0.027	-0.019	12.430	0.079	0.079	0.000	0.000	0.000	0.000
78	A	350	ILE	0	-0.030	-0.007	14.024	0.007	0.007	0.000	0.000	0.000	0.000
79	A	351	THR	0	0.028	0.003	17.878	0.028	0.028	0.000	0.000	0.000	0.000
80	A	352	ASP	-1	-0.798	-0.878	18.927	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	353	GLU	-1	-0.847	-0.920	20.465	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	354	ALA	0	0.005	0.004	22.239	0.000	0.000	0.000	0.000	0.000	0.000
83	A	355	GLU	-1	-0.941	-0.978	24.173	-0.082	-0.082	0.000	0.000	0.000	0.000
84	A	356	ASP	-1	-0.848	-0.915	27.530	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	357	LEU	0	0.032	0.007	21.320	0.001	0.001	0.000	0.000	0.000	0.000
86	A	358	ILE	0	-0.021	-0.019	24.769	0.005	0.005	0.000	0.000	0.000	0.000
87	A	359	PRO	0	0.015	0.024	27.451	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	360	GLU	-1	-0.738	-0.857	30.481	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	361	TRP	0	0.035	0.035	32.325	0.003	0.003	0.000	0.000	0.000	0.000
90	A	362	LEU	0	-0.004	0.004	28.134	0.006	0.006	0.000	0.000	0.000	0.000
91	A	363	SER	0	-0.047	-0.032	27.723	0.001	0.001	0.000	0.000	0.000	0.000
92	A	364	PHE	0	0.037	0.032	27.319	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	365	VAL	0	0.004	0.013	22.655	0.004	0.004	0.000	0.000	0.000	0.000
94	A	366	LYS	1	0.864	0.930	19.991	0.000	0.000	0.000	0.000	0.000	0.000
95	A	367	GLY	0	0.034	0.003	17.362	0.019	0.019	0.000	0.000	0.000	0.000
96	A	368	VAL	0	-0.037	-0.006	12.701	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	369	VAL	0	0.028	0.001	15.854	0.031	0.031	0.000	0.000	0.000	0.000
98	A	370	ASP	-1	-0.790	-0.887	12.279	-0.539	-0.539	0.000	0.000	0.000	0.000
99	A	371	SER	0	-0.001	-0.007	15.613	0.025	0.025	0.000	0.000	0.000	0.000
100	A	372	GLU	-1	-0.788	-0.926	14.734	-0.483	-0.483	0.000	0.000	0.000	0.000
101	A	373	ASP	-1	-0.814	-0.888	18.518	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	374	LEU	0	-0.010	-0.002	20.765	0.015	0.015	0.000	0.000	0.000	0.000
103	A	375	PRO	0	-0.025	0.001	21.836	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	376	LEU	0	0.028	0.000	18.928	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	377	ASN	0	-0.037	-0.025	23.232	0.009	0.009	0.000	0.000	0.000	0.000
106	A	378	LEU	0	0.028	0.030	26.331	0.009	0.009	0.000	0.000	0.000	0.000
107	A	379	SER	0	0.033	0.014	29.288	0.002	0.002	0.000	0.000	0.000	0.000
108	A	380	ARG	1	0.972	0.974	31.009	0.095	0.095	0.000	0.000	0.000	0.000
109	A	381	GLU	-1	-0.883	-0.932	32.613	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	382	MET	0	0.013	0.021	31.530	0.007	0.007	0.000	0.000	0.000	0.000
111	A	383	LEU	0	0.026	-0.006	31.637	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	384	GLN	0	-0.031	-0.017	29.531	0.005	0.005	0.000	0.000	0.000	0.000
113	A	385	GLN	0	0.015	0.008	27.056	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	386	ASN	0	0.059	0.023	27.781	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	387	LYS	1	0.878	0.942	30.254	0.080	0.080	0.000	0.000	0.000	0.000
116	A	388	ILE	0	0.060	0.033	24.712	0.008	0.008	0.000	0.000	0.000	0.000
117	A	389	MET	0	0.032	0.029	22.504	0.001	0.001	0.000	0.000	0.000	0.000
118	A	390	LYS	1	0.935	0.974	26.628	0.060	0.060	0.000	0.000	0.000	0.000
119	A	391	VAL	0	-0.015	-0.013	27.412	0.010	0.010	0.000	0.000	0.000	0.000
120	A	392	ILE	0	0.040	0.037	22.087	0.009	0.009	0.000	0.000	0.000	0.000
121	A	393	ARG	1	0.828	0.916	25.338	0.075	0.075	0.000	0.000	0.000	0.000
122	A	394	LYS	1	0.857	0.918	27.085	0.043	0.043	0.000	0.000	0.000	0.000
123	A	395	ASN	0	-0.026	-0.011	25.158	0.017	0.017	0.000	0.000	0.000	0.000
124	A	396	ILE	0	0.004	0.004	21.520	0.011	0.011	0.000	0.000	0.000	0.000
125	A	397	VAL	0	0.003	0.001	25.180	0.011	0.011	0.000	0.000	0.000	0.000
126	A	398	LYS	1	0.870	0.930	28.461	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	399	LYS	1	0.824	0.899	23.830	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	400	LEU	0	0.010	0.010	24.402	0.011	0.011	0.000	0.000	0.000	0.000
129	A	401	ILE	0	0.027	0.014	27.215	0.007	0.007	0.000	0.000	0.000	0.000
130	A	402	GLU	-1	-0.823	-0.883	26.056	0.043	0.043	0.000	0.000	0.000	0.000
131	A	403	ALA	0	0.027	0.015	25.776	0.007	0.007	0.000	0.000	0.000	0.000
132	A	404	PHE	0	-0.013	-0.018	27.711	0.003	0.003	0.000	0.000	0.000	0.000
133	A	405	ASN	0	-0.041	-0.036	31.065	0.001	0.001	0.000	0.000	0.000	0.000
134	A	406	GLU	-1	-0.758	-0.834	25.894	0.098	0.098	0.000	0.000	0.000	0.000
135	A	407	ILE	0	-0.029	-0.022	27.683	0.005	0.005	0.000	0.000	0.000	0.000
136	A	408	ALA	0	-0.050	-0.032	30.897	0.001	0.001	0.000	0.000	0.000	0.000
137	A	409	GLU	-1	-0.964	-0.964	32.498	0.073	0.073	0.000	0.000	0.000	0.000
138	A	410	ASP	-1	-0.876	-0.921	32.132	0.090	0.090	0.000	0.000	0.000	0.000
139	A	411	SER	0	0.022	-0.006	34.302	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	412	GLU	-1	-0.888	-0.936	34.479	0.076	0.076	0.000	0.000	0.000	0.000
141	A	413	GLN	0	-0.018	-0.021	27.638	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	414	PHE	0	-0.018	-0.025	32.603	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	415	GLU	-1	-0.846	-0.895	34.665	0.055	0.055	0.000	0.000	0.000	0.000
144	A	416	LYS	1	0.797	0.871	32.103	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	417	PHE	0	-0.008	0.003	30.112	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	418	TYR	0	-0.018	-0.025	32.974	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	419	SER	0	-0.026	-0.025	36.314	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	420	ALA	0	-0.054	-0.005	32.636	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	421	PHE	0	-0.027	-0.019	29.301	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	422	SER	0	0.051	0.036	34.471	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	423	LYS	1	0.812	0.879	37.383	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	424	ASN	0	-0.032	-0.028	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	425	ILE	0	0.026	0.020	33.580	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	426	LYS	1	0.812	0.884	36.730	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	427	LEU	0	-0.020	-0.003	36.781	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	428	GLY	0	0.037	-0.011	36.283	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	429	VAL	0	-0.022	-0.005	37.063	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	430	HIS	0	-0.042	-0.014	40.290	0.000	0.000	0.000	0.000	0.000	0.000
159	A	431	GLU	-1	-0.897	-0.930	37.486	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	432	ASP	-1	-0.816	-0.899	34.610	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	433	THR	0	0.007	-0.016	37.781	0.003	0.003	0.000	0.000	0.000	0.000
162	A	434	GLN	0	-0.046	-0.005	36.799	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	435	ASN	0	-0.040	-0.056	33.525	0.006	0.006	0.000	0.000	0.000	0.000
164	A	436	ARG	1	0.853	0.932	37.158	0.012	0.012	0.000	0.000	0.000	0.000
165	A	437	ALA	0	0.047	0.017	40.219	0.002	0.002	0.000	0.000	0.000	0.000
166	A	438	ALA	0	-0.007	-0.004	36.633	0.003	0.003	0.000	0.000	0.000	0.000
167	A	439	LEU	0	-0.014	-0.015	34.228	0.003	0.003	0.000	0.000	0.000	0.000
168	A	440	ALA	0	0.052	0.021	37.964	0.002	0.002	0.000	0.000	0.000	0.000
169	A	441	LYS	1	0.801	0.892	40.225	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	442	LEU	0	-0.024	0.001	34.378	0.003	0.003	0.000	0.000	0.000	0.000
171	A	443	LEU	0	-0.038	-0.002	38.504	0.001	0.001	0.000	0.000	0.000	0.000
172	A	444	ARG	1	0.840	0.911	39.365	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	445	TYR	0	-0.021	-0.027	43.110	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	446	ASN	0	0.037	0.022	46.480	0.001	0.001	0.000	0.000	0.000	0.000
175	A	447	SER	0	-0.048	-0.066	49.673	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	448	THR	0	-0.011	-0.006	52.952	0.001	0.001	0.000	0.000	0.000	0.000
177	A	449	LYS	1	0.808	0.924	54.532	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	450	SER	0	-0.049	-0.034	49.404	0.002	0.002	0.000	0.000	0.000	0.000
179	A	451	VAL	0	-0.006	-0.009	51.279	0.000	0.000	0.000	0.000	0.000	0.000
180	A	452	ASP	-1	-0.948	-0.963	49.376	0.034	0.034	0.000	0.000	0.000	0.000
181	A	453	GLU	-1	-0.806	-0.896	44.371	0.041	0.041	0.000	0.000	0.000	0.000
182	A	454	LEU	0	-0.073	-0.019	42.639	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	455	THR	0	0.042	0.033	44.881	0.002	0.002	0.000	0.000	0.000	0.000
184	A	456	SER	0	-0.055	-0.060	43.136	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	457	LEU	0	0.015	-0.009	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	458	THR	0	0.056	0.017	43.228	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	459	ASP	-1	-0.823	-0.859	45.365	0.033	0.033	0.000	0.000	0.000	0.000
188	A	460	TYR	0	-0.031	-0.038	48.068	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	461	VAL	0	-0.027	-0.022	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	462	THR	0	-0.059	-0.032	48.922	0.000	0.000	0.000	0.000	0.000	0.000
191	A	463	ARG	1	0.825	0.899	49.159	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	464	MET	0	-0.057	-0.013	53.735	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	465	PRO	0	-0.009	0.008	56.537	0.001	0.001	0.000	0.000	0.000	0.000
194	A	466	GLU	-1	-0.897	-0.969	58.991	0.017	0.017	0.000	0.000	0.000	0.000
195	A	467	HIS	0	-0.033	-0.014	60.411	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	468	GLN	0	-0.010	-0.005	56.680	0.000	0.000	0.000	0.000	0.000	0.000
197	A	469	LYS	1	0.934	0.968	58.874	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	470	ASN	0	-0.095	-0.052	56.487	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	471	ILE	0	0.008	0.013	50.617	0.001	0.001	0.000	0.000	0.000	0.000
200	A	472	TYR	0	-0.005	-0.028	54.377	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	473	TYR	0	0.006	-0.001	52.364	0.001	0.001	0.000	0.000	0.000	0.000
202	A	474	ILE	0	-0.002	0.005	53.974	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	475	THR	0	-0.041	-0.036	51.655	0.001	0.001	0.000	0.000	0.000	0.000
204	A	476	GLY	0	0.007	-0.008	53.521	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	477	GLU	-1	-0.853	-0.907	53.135	0.007	0.007	0.000	0.000	0.000	0.000
206	A	478	SER	0	0.003	-0.004	51.944	0.001	0.001	0.000	0.000	0.000	0.000
207	A	479	LEU	0	0.079	0.048	51.623	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	480	LYS	1	0.964	0.984	53.758	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	481	ALA	0	-0.014	0.010	56.337	0.000	0.000	0.000	0.000	0.000	0.000
210	A	482	VAL	0	0.036	0.012	54.453	0.000	0.000	0.000	0.000	0.000	0.000
211	A	483	GLU	-1	-0.885	-0.970	57.023	0.018	0.018	0.000	0.000	0.000	0.000
212	A	484	LYS	1	0.791	0.895	59.249	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	485	SER	0	0.016	0.026	60.815	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	486	PRO	0	0.041	0.015	62.703	0.001	0.001	0.000	0.000	0.000	0.000
215	A	487	PHE	0	-0.061	-0.039	62.599	0.000	0.000	0.000	0.000	0.000	0.000
216	A	488	LEU	0	0.039	0.023	58.498	0.000	0.000	0.000	0.000	0.000	0.000
217	A	489	ASP	-1	-0.822	-0.905	62.512	0.013	0.013	0.000	0.000	0.000	0.000
218	A	490	ALA	0	0.026	0.022	65.717	0.000	0.000	0.000	0.000	0.000	0.000
219	A	491	LEU	0	-0.003	0.002	60.647	0.000	0.000	0.000	0.000	0.000	0.000
220	A	492	LYS	1	0.828	0.905	61.916	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	493	ALA	0	-0.007	0.001	63.718	0.001	0.001	0.000	0.000	0.000	0.000
222	A	494	LYS	1	0.808	0.906	64.419	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	495	ASN	0	-0.036	-0.019	61.144	0.001	0.001	0.000	0.000	0.000	0.000
224	A	496	PHE	0	0.024	0.019	59.696	0.001	0.001	0.000	0.000	0.000	0.000
225	A	497	GLU	-1	-0.743	-0.838	52.435	0.022	0.022	0.000	0.000	0.000	0.000
226	A	498	VAL	0	-0.018	0.001	55.763	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	499	LEU	0	0.005	-0.001	49.025	0.001	0.001	0.000	0.000	0.000	0.000
228	A	500	PHE	0	-0.015	-0.030	51.606	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	501	LEU	0	-0.024	-0.003	47.938	0.001	0.001	0.000	0.000	0.000	0.000
230	A	502	THR	0	-0.001	-0.014	47.669	0.000	0.000	0.000	0.000	0.000	0.000
231	A	503	ASP	-1	-0.824	-0.873	44.012	0.013	0.013	0.000	0.000	0.000	0.000
232	A	504	PRO	0	0.007	-0.014	46.865	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	505	ILE	0	-0.004	-0.010	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	506	ASP	-1	-0.700	-0.819	45.230	0.011	0.011	0.000	0.000	0.000	0.000
235	A	507	GLU	-1	-0.765	-0.852	46.651	0.002	0.002	0.000	0.000	0.000	0.000
236	A	508	TYR	0	-0.023	-0.004	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	509	ALA	0	0.031	0.013	43.703	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	510	PHE	0	0.032	0.008	45.229	0.000	0.000	0.000	0.000	0.000	0.000
239	A	511	THR	0	-0.056	-0.045	48.257	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	512	GLN	0	-0.026	-0.003	44.808	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	513	LEU	0	-0.014	-0.007	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	514	LYS	1	0.782	0.898	46.981	0.005	0.005	0.000	0.000	0.000	0.000
243	A	515	GLU	-1	-0.828	-0.907	49.414	0.003	0.003	0.000	0.000	0.000	0.000
244	A	516	PHE	0	-0.052	-0.014	44.099	0.000	0.000	0.000	0.000	0.000	0.000
245	A	517	GLU	-1	-0.784	-0.885	47.076	0.017	0.017	0.000	0.000	0.000	0.000
246	A	518	GLY	0	0.041	0.040	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	519	LYS	1	0.826	0.870	52.331	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	520	THR	0	-0.010	0.003	49.798	0.001	0.001	0.000	0.000	0.000	0.000
249	A	521	LEU	0	-0.051	-0.026	53.228	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	522	VAL	0	0.026	0.019	54.838	0.001	0.001	0.000	0.000	0.000	0.000
251	A	523	ASP	-1	-0.762	-0.888	56.765	0.008	0.008	0.000	0.000	0.000	0.000
252	A	524	ILE	0	0.005	0.012	57.370	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	525	THR	0	-0.088	-0.046	58.064	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	526	LYS	1	0.775	0.872	61.220	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	527	ASP	-1	-0.774	-0.907	61.971	0.006	0.006	0.000	0.000	0.000	0.000
256	A	528	PHE	0	-0.063	-0.032	63.142	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	529	GLU	-1	-0.753	-0.864	61.780	0.009	0.009	0.000	0.000	0.000	0.000
258	A	530	LEU	0	-0.045	-0.016	63.829	0.000	0.000	0.000	0.000	0.000	0.000
259	A	531	GLU	-1	-0.739	-0.851	66.447	0.009	0.009	0.000	0.000	0.000	0.000
260	A	532	GLU	-1	-0.893	-0.950	69.163	0.006	0.006	0.000	0.000	0.000	0.000
261	A	533	THR	0	-0.038	-0.024	70.193	0.001	0.001	0.000	0.000	0.000	0.000
262	A	534	ASP	-1	-0.866	-0.955	71.902	0.007	0.007	0.000	0.000	0.000	0.000
263	A	535	GLU	-1	-0.958	-0.965	74.255	0.007	0.007	0.000	0.000	0.000	0.000
264	A	536	GLU	-1	-0.788	-0.897	74.590	0.008	0.008	0.000	0.000	0.000	0.000
265	A	537	LYS	1	0.748	0.884	72.267	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	538	ALA	0	0.024	0.028	75.516	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	539	GLU	-1	-0.924	-0.953	79.207	0.006	0.006	0.000	0.000	0.000	0.000
268	A	540	ARG	1	0.791	0.869	72.371	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	541	GLU	-1	-0.801	-0.896	76.350	0.004	0.004	0.000	0.000	0.000	0.000
270	A	542	LYS	1	0.875	0.937	79.769	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	543	GLU	-1	-0.774	-0.857	80.110	0.005	0.005	0.000	0.000	0.000	0.000
272	A	544	ILE	0	0.019	-0.011	75.858	0.000	0.000	0.000	0.000	0.000	0.000
273	A	545	LYS	1	0.832	0.907	80.055	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	546	GLU	-1	-0.865	-0.926	83.088	0.004	0.004	0.000	0.000	0.000	0.000
275	A	547	TYR	0	-0.043	-0.045	81.298	0.000	0.000	0.000	0.000	0.000	0.000
276	A	548	GLU	-1	-0.775	-0.851	80.873	0.001	0.001	0.000	0.000	0.000	0.000
277	A	549	PRO	0	-0.012	-0.006	82.652	0.000	0.000	0.000	0.000	0.000	0.000
278	A	550	LEU	0	0.032	0.020	81.895	0.000	0.000	0.000	0.000	0.000	0.000
279	A	551	THR	0	-0.011	-0.018	77.868	0.000	0.000	0.000	0.000	0.000	0.000
280	A	552	LYS	1	0.828	0.903	79.893	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	553	ALA	0	0.048	0.031	82.048	0.000	0.000	0.000	0.000	0.000	0.000
282	A	554	LEU	0	-0.004	-0.009	78.826	0.000	0.000	0.000	0.000	0.000	0.000
283	A	555	LYS	1	0.878	0.932	74.898	0.002	0.002	0.000	0.000	0.000	0.000
284	A	556	GLU	-1	-0.950	-0.978	79.293	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	557	ILE	0	-0.118	-0.042	80.776	0.000	0.000	0.000	0.000	0.000	0.000
286	A	558	LEU	0	-0.027	-0.012	75.589	0.000	0.000	0.000	0.000	0.000	0.000
287	A	559	GLY	0	0.027	0.024	77.019	0.000	0.000	0.000	0.000	0.000	0.000
288	A	560	ASP	-1	-0.919	-0.971	73.753	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	561	GLN	0	-0.086	-0.044	72.530	0.000	0.000	0.000	0.000	0.000	0.000
290	A	562	VAL	0	-0.054	-0.026	71.274	0.000	0.000	0.000	0.000	0.000	0.000
291	A	563	GLU	-1	-0.804	-0.869	69.347	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	564	LYS	1	0.875	0.927	69.678	0.000	0.000	0.000	0.000	0.000	0.000
293	A	565	VAL	0	0.042	0.028	72.665	0.000	0.000	0.000	0.000	0.000	0.000
294	A	566	VAL	0	-0.053	-0.035	71.209	0.000	0.000	0.000	0.000	0.000	0.000
295	A	567	VAL	0	0.031	0.027	74.571	0.000	0.000	0.000	0.000	0.000	0.000
296	A	568	SER	0	-0.075	-0.066	69.697	0.000	0.000	0.000	0.000	0.000	0.000
297	A	569	TYR	0	0.038	-0.018	71.872	0.000	0.000	0.000	0.000	0.000	0.000
298	A	570	LYS	1	0.830	0.932	66.061	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	571	LEU	0	-0.002	-0.002	67.510	0.000	0.000	0.000	0.000	0.000	0.000
300	A	572	LEU	0	0.024	0.027	69.325	0.000	0.000	0.000	0.000	0.000	0.000
301	A	573	ASP	-1	-0.878	-0.931	71.440	0.010	0.010	0.000	0.000	0.000	0.000
302	A	574	ALA	0	0.011	0.011	71.178	0.000	0.000	0.000	0.000	0.000	0.000
303	A	575	PRO	0	-0.056	-0.034	73.289	0.000	0.000	0.000	0.000	0.000	0.000
304	A	576	ALA	0	0.005	-0.010	73.561	0.000	0.000	0.000	0.000	0.000	0.000
305	A	577	ALA	0	0.015	0.018	68.081	0.000	0.000	0.000	0.000	0.000	0.000
306	A	578	ILE	0	-0.038	-0.024	66.603	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	579	ARG	1	0.851	0.915	63.761	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	580	THR	0	0.023	0.009	60.576	0.000	0.000	0.000	0.000	0.000	0.000
309	A	581	GLY	0	-0.026	-0.013	63.159	0.001	0.001	0.000	0.000	0.000	0.000
310	A	582	GLN	0	-0.009	0.000	59.391	0.000	0.000	0.000	0.000	0.000	0.000
311	A	583	PHE	0	-0.019	-0.029	57.403	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	584	GLY	0	0.018	0.016	58.031	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	585	TRP	0	-0.016	-0.008	51.979	0.001	0.001	0.000	0.000	0.000	0.000
314	A	586	SER	0	0.012	-0.022	55.237	0.000	0.000	0.000	0.000	0.000	0.000
315	A	587	ALA	0	0.036	0.011	57.840	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	588	ASN	0	0.028	0.028	52.801	0.000	0.000	0.000	0.000	0.000	0.000
317	A	589	MET	0	0.005	0.026	50.630	0.000	0.000	0.000	0.000	0.000	0.000
318	A	590	GLU	-1	-0.789	-0.899	55.368	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	591	ARG	1	0.762	0.857	56.705	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	592	ILE	0	0.018	0.010	51.726	0.000	0.000	0.000	0.000	0.000	0.000
321	A	593	MET	0	-0.039	-0.024	54.819	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	594	LYS	1	0.877	0.934	56.652	0.000	0.000	0.000	0.000	0.000	0.000
323	A	595	ALA	0	0.011	0.011	56.883	0.000	0.000	0.000	0.000	0.000	0.000
324	A	596	GLN	0	-0.018	-0.012	53.748	0.001	0.001	0.000	0.000	0.000	0.000
325	A	597	ALA	0	0.049	0.025	57.115	0.000	0.000	0.000	0.000	0.000	0.000
326	A	598	LEU	0	-0.056	-0.008	60.453	0.000	0.000	0.000	0.000	0.000	0.000
327	A	599	ARG	1	0.822	0.905	53.239	0.003	0.003	0.000	0.000	0.000	0.000
328	A	600	ASP	-1	-0.829	-0.909	55.955	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	601	SER	0	0.010	0.006	58.864	0.000	0.000	0.000	0.000	0.000	0.000
330	A	602	SER	0	-0.104	-0.063	61.009	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	603	MET	0	-0.019	0.001	57.655	0.000	0.000	0.000	0.000	0.000	0.000
332	A	604	SER	0	0.025	0.007	61.412	0.001	0.001	0.000	0.000	0.000	0.000
333	A	605	SER	0	-0.049	-0.006	61.228	0.000	0.000	0.000	0.000	0.000	0.000
334	A	606	TYR	0	0.019	-0.006	60.878	0.000	0.000	0.000	0.000	0.000	0.000
335	A	607	MET	0	-0.002	0.009	57.688	0.000	0.000	0.000	0.000	0.000	0.000
336	A	608	SER	0	0.010	-0.001	58.986	0.000	0.000	0.000	0.000	0.000	0.000
337	A	609	SER	0	0.014	0.007	60.055	0.000	0.000	0.000	0.000	0.000	0.000
338	A	610	LYS	1	0.835	0.908	62.185	0.004	0.004	0.000	0.000	0.000	0.000
339	A	611	LYS	1	0.924	0.952	63.997	0.001	0.001	0.000	0.000	0.000	0.000
340	A	612	THR	0	-0.037	-0.012	67.426	0.000	0.000	0.000	0.000	0.000	0.000
341	A	613	PHE	0	0.032	0.024	68.994	0.000	0.000	0.000	0.000	0.000	0.000
342	A	614	GLU	-1	-0.807	-0.884	67.962	0.004	0.004	0.000	0.000	0.000	0.000
343	A	615	ILE	0	0.027	0.004	71.907	0.000	0.000	0.000	0.000	0.000	0.000
344	A	616	SER	0	0.053	0.020	73.794	0.000	0.000	0.000	0.000	0.000	0.000
345	A	617	PRO	0	-0.024	-0.016	75.592	0.000	0.000	0.000	0.000	0.000	0.000
346	A	618	LYS	1	0.829	0.908	77.155	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	619	SER	0	0.031	0.015	75.763	0.000	0.000	0.000	0.000	0.000	0.000
348	A	620	PRO	0	0.011	-0.005	78.807	0.000	0.000	0.000	0.000	0.000	0.000
349	A	621	ILE	0	0.007	0.001	79.633	0.000	0.000	0.000	0.000	0.000	0.000
350	A	622	ILE	0	0.023	0.020	78.031	0.000	0.000	0.000	0.000	0.000	0.000
351	A	623	LYS	1	0.880	0.951	81.501	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	624	GLU	-1	-0.801	-0.878	84.585	0.004	0.004	0.000	0.000	0.000	0.000
353	A	625	LEU	0	-0.025	-0.022	81.360	0.000	0.000	0.000	0.000	0.000	0.000
354	A	626	LYS	1	0.840	0.935	84.702	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	627	LYS	1	0.762	0.879	86.294	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	628	ARG	1	0.897	0.923	88.257	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	629	VAL	0	-0.069	-0.026	85.987	0.000	0.000	0.000	0.000	0.000	0.000
358	A	630	ASP	-1	-0.844	-0.916	89.285	0.003	0.003	0.000	0.000	0.000	0.000
359	A	631	GLU	-1	-0.894	-0.939	91.519	0.003	0.003	0.000	0.000	0.000	0.000
360	A	632	GLY	0	-0.003	0.006	93.090	0.000	0.000	0.000	0.000	0.000	0.000
361	A	633	GLY	0	0.006	0.006	92.011	0.000	0.000	0.000	0.000	0.000	0.000
362	A	634	ALA	0	-0.005	-0.015	88.456	0.000	0.000	0.000	0.000	0.000	0.000
363	A	635	GLN	0	-0.005	-0.011	87.737	0.000	0.000	0.000	0.000	0.000	0.000
364	A	636	ASP	-1	-0.784	-0.875	89.579	0.002	0.002	0.000	0.000	0.000	0.000
365	A	637	LYS	1	0.891	0.929	88.511	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	638	THR	0	-0.025	-0.014	87.457	0.000	0.000	0.000	0.000	0.000	0.000
367	A	639	VAL	0	0.046	0.025	85.565	0.000	0.000	0.000	0.000	0.000	0.000
368	A	640	LYS	1	0.898	0.957	84.308	0.000	0.000	0.000	0.000	0.000	0.000
369	A	641	ASP	-1	-0.733	-0.853	82.755	0.002	0.002	0.000	0.000	0.000	0.000
370	A	642	LEU	0	0.000	0.013	81.685	0.000	0.000	0.000	0.000	0.000	0.000
371	A	643	THR	0	0.011	-0.004	79.523	0.000	0.000	0.000	0.000	0.000	0.000
372	A	644	LYS	1	0.850	0.926	75.188	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	645	LEU	0	0.027	0.013	76.809	0.000	0.000	0.000	0.000	0.000	0.000
374	A	646	LEU	0	-0.003	0.007	76.132	0.000	0.000	0.000	0.000	0.000	0.000
375	A	647	TYR	0	-0.021	-0.012	71.455	0.000	0.000	0.000	0.000	0.000	0.000
376	A	648	GLU	-1	-0.756	-0.899	72.285	0.002	0.002	0.000	0.000	0.000	0.000
377	A	649	THR	0	-0.031	-0.030	71.367	0.000	0.000	0.000	0.000	0.000	0.000
378	A	650	ALA	0	-0.003	0.021	70.570	0.001	0.001	0.000	0.000	0.000	0.000
379	A	651	LEU	0	-0.025	0.011	67.607	0.000	0.000	0.000	0.000	0.000	0.000
380	A	652	LEU	0	-0.007	-0.001	66.544	0.000	0.000	0.000	0.000	0.000	0.000
381	A	653	THR	0	-0.057	-0.035	65.988	0.001	0.001	0.000	0.000	0.000	0.000
382	A	654	SER	0	-0.030	-0.024	64.673	0.001	0.001	0.000	0.000	0.000	0.000
383	A	655	GLY	0	-0.003	0.018	61.893	0.000	0.000	0.000	0.000	0.000	0.000
384	A	656	PHE	0	-0.047	-0.023	61.782	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	657	SER	0	0.013	-0.001	64.233	0.000	0.000	0.000	0.000	0.000	0.000
386	A	658	LEU	0	-0.013	-0.011	66.042	0.000	0.000	0.000	0.000	0.000	0.000
387	A	659	ASP	-1	-0.853	-0.916	69.454	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	660	GLU	-1	-0.880	-0.955	71.251	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	661	PRO	0	0.005	0.010	72.475	0.000	0.000	0.000	0.000	0.000	0.000
390	A	662	THR	0	0.022	-0.008	74.631	0.000	0.000	0.000	0.000	0.000	0.000
391	A	663	SER	0	-0.026	0.002	76.460	0.000	0.000	0.000	0.000	0.000	0.000
392	A	664	PHE	0	0.061	0.043	73.759	0.000	0.000	0.000	0.000	0.000	0.000
393	A	665	ALA	0	0.023	0.007	77.305	0.000	0.000	0.000	0.000	0.000	0.000
394	A	666	SER	0	0.012	-0.009	78.890	0.000	0.000	0.000	0.000	0.000	0.000
395	A	667	ARG	1	0.757	0.854	79.945	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	668	ILE	0	0.050	0.033	76.469	0.000	0.000	0.000	0.000	0.000	0.000
397	A	669	ASN	0	-0.024	-0.010	81.090	0.000	0.000	0.000	0.000	0.000	0.000
398	A	670	ARG	1	0.835	0.908	83.939	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	671	LEU	0	0.005	0.006	82.452	0.000	0.000	0.000	0.000	0.000	0.000
400	A	672	ILE	0	0.035	0.007	80.793	0.000	0.000	0.000	0.000	0.000	0.000
401	A	673	SER	0	-0.021	-0.013	85.061	0.000	0.000	0.000	0.000	0.000	0.000
402	A	674	LEU	0	-0.045	-0.023	88.143	0.000	0.000	0.000	0.000	0.000	0.000
403	A	675	GLY	0	-0.005	0.017	86.877	0.000	0.000	0.000	0.000	0.000	0.000
404	A	676	LEU	0	-0.059	-0.022	86.246	0.000	0.000	0.000	0.000	0.000	0.000
405	A	677	ASN	0	-0.041	-0.015	89.892	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:273:THR)