FMO DATABASE

FMODB ID: J3859

Calculation Name: 2W45-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2W45

Chain ID: A

ChEMBL ID:
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UniProt ID: P03217

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	453
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8350983.045989
FMO2-HF: Nuclear repulsion	8170811.430709
FMO2-HF: Total energy	-180171.61528
FMO2-MP2: Total energy	-180690.743111

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-4.53	-2.922	-0.015	-0.809	-0.784	0.003

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.026

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	9	ASP	-1	-0.845	-0.932	3.867	-2.437	-0.829	-0.015	-0.809	-0.784	0.003
4	A	10	PRO	0	0.007	-0.002	6.119	0.135	0.135	0.000	0.000	0.000	0.000
5	A	11	MET	0	-0.009	0.001	7.302	0.551	0.551	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.882	-0.948	7.996	-0.606	-0.606	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.959	-0.960	6.202	-0.773	-0.773	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.073	-0.037	9.398	0.257	0.257	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.046	-0.024	12.640	0.190	0.190	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.018	-0.010	14.566	0.115	0.115	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.025	-0.009	16.151	0.074	0.074	0.000	0.000	0.000	0.000
12	A	18	THR	0	0.057	0.034	17.812	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	19	PHE	0	0.028	0.007	21.021	0.018	0.018	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.003	-0.006	24.543	0.018	0.018	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.965	0.983	17.738	0.213	0.213	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.039	0.015	22.753	0.016	0.016	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.052	-0.028	23.729	0.018	0.018	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.875	0.970	25.159	0.132	0.132	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.019	0.003	22.639	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.040	0.022	23.351	0.003	0.003	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.851	-0.939	22.284	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.035	-0.035	25.994	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.787	-0.886	27.872	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.025	-0.014	29.299	0.007	0.007	0.000	0.000	0.000	0.000
25	A	31	PHE	0	-0.028	-0.018	29.595	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	VAL	0	0.023	-0.002	31.637	0.002	0.002	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.840	0.942	33.485	0.066	0.066	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.106	-0.059	34.371	0.008	0.008	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.046	-0.016	34.962	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.914	-0.944	38.469	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.898	0.938	41.341	0.095	0.095	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.034	0.012	39.230	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	PRO	0	0.083	0.063	34.365	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.039	-0.019	36.249	0.005	0.005	0.000	0.000	0.000	0.000
35	A	41	MET	0	0.010	0.007	30.794	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	42	PRO	0	-0.001	0.026	33.723	0.002	0.002	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.060	0.027	32.048	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	44	MET	0	0.023	0.014	30.230	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.869	0.952	26.616	0.216	0.216	0.000	0.000	0.000	0.000
40	A	46	PHE	0	0.020	-0.010	27.132	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.015	0.014	26.511	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.019	-0.024	20.249	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.002	0.004	22.474	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	50	TYR	0	0.047	0.035	22.029	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	51	CYS	0	-0.053	-0.042	20.928	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.005	0.005	16.987	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	53	CYS	0	0.010	0.003	17.197	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.944	0.975	17.606	0.234	0.234	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.097	-0.058	14.040	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.047	0.010	13.588	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.043	-0.031	14.017	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-1.011	-0.996	10.488	-0.918	-0.918	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.008	0.000	9.686	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.060	-0.011	11.659	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.041	0.008	14.566	0.085	0.085	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.892	-0.953	17.483	-0.374	-0.374	0.000	0.000	0.000	0.000
57	A	63	THR	0	-0.061	-0.045	19.992	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.011	0.003	21.901	0.039	0.039	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.018	-0.019	23.320	0.033	0.033	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.022	-0.013	22.442	0.023	0.023	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.790	-0.874	24.768	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.010	0.003	26.930	0.028	0.028	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.002	-0.006	27.162	0.020	0.020	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.023	-0.018	27.484	0.016	0.016	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.098	-0.041	29.543	0.018	0.018	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.006	-0.008	32.390	0.015	0.015	0.000	0.000	0.000	0.000
67	A	73	VAL	0	-0.090	-0.036	30.693	0.010	0.010	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.040	-0.019	33.920	0.012	0.012	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.940	-0.984	35.989	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	76	ASN	0	-0.076	-0.032	36.928	0.009	0.009	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.829	-0.911	31.481	-0.159	-0.159	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.059	-0.022	30.507	0.011	0.011	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.820	0.877	25.685	0.146	0.146	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.866	-0.940	22.447	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.043	0.010	23.842	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.101	0.056	25.903	0.015	0.015	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.010	-0.004	27.286	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.055	0.013	25.449	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.939	0.985	28.763	0.090	0.090	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.036	0.019	31.790	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	ILE	0	0.035	0.020	26.506	0.000	0.000	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.007	0.008	30.780	0.000	0.000	0.000	0.000	0.000	0.000
83	A	89	TRP	0	0.001	-0.015	32.496	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.041	0.037	34.423	0.004	0.004	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.031	-0.028	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	92	GLN	0	-0.085	-0.048	33.819	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.959	-0.978	36.916	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.017	0.015	35.723	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	THR	0	-0.031	-0.047	37.826	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.815	-0.912	37.999	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.868	-0.933	37.840	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.032	0.019	35.404	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.829	0.918	33.649	0.132	0.132	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.056	-0.039	32.993	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.002	0.018	31.481	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.005	0.016	28.194	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	103	CYS	0	-0.054	-0.020	28.378	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	104	SER	0	0.014	0.013	29.285	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.028	0.035	25.824	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.004	0.004	24.165	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.788	-0.854	24.778	-0.317	-0.317	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.011	-0.028	25.994	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	109	MET	0	-0.003	0.008	20.745	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	110	THR	0	-0.054	-0.034	21.159	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.704	0.811	22.583	0.311	0.311	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.009	0.005	22.326	0.020	0.020	0.000	0.000	0.000	0.000
107	A	113	GLN	0	0.011	0.006	17.346	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.033	0.004	20.551	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-1.010	-0.997	18.982	-0.419	-0.419	0.000	0.000	0.000	0.000
110	A	116	ASN	0	0.028	0.018	15.361	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.046	0.021	11.989	0.093	0.093	0.000	0.000	0.000	0.000
112	A	118	MET	0	-0.017	-0.016	16.113	0.096	0.096	0.000	0.000	0.000	0.000
113	A	119	TRP	0	0.013	0.019	17.927	0.065	0.065	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.811	-0.919	19.071	-0.307	-0.307	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.016	0.017	15.188	0.055	0.055	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.027	-0.022	19.863	0.051	0.051	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.788	0.895	22.858	0.335	0.335	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.021	0.028	23.457	0.033	0.033	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.032	0.002	25.283	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.038	-0.009	27.656	0.016	0.016	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.037	-0.010	29.931	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.017	-0.011	29.941	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.060	0.033	32.006	0.009	0.009	0.000	0.000	0.000	0.000
124	A	130	SER	0	-0.001	0.003	31.132	0.010	0.010	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.919	0.960	29.430	0.188	0.188	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.080	0.068	34.652	0.004	0.004	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.011	0.016	37.647	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	SER	0	0.032	0.001	35.927	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.023	-0.019	35.515	0.005	0.005	0.000	0.000	0.000	0.000
130	A	136	ILE	0	-0.040	-0.010	37.766	0.005	0.005	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.805	0.911	41.102	0.089	0.089	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.029	-0.031	38.435	0.008	0.008	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.058	0.036	38.582	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.043	0.002	33.974	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.011	0.012	31.862	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.884	0.923	30.450	0.097	0.097	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.069	-0.011	29.059	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	144	PHE	0	-0.003	-0.008	27.698	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.902	-0.941	26.036	-0.135	-0.135	0.000	0.000	0.000	0.000
140	A	146	PRO	0	-0.011	0.001	21.822	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.000	-0.001	21.156	0.015	0.015	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.031	-0.010	26.168	0.011	0.011	0.000	0.000	0.000	0.000
143	A	156	GLY	0	0.058	0.039	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.008	-0.002	32.023	0.011	0.011	0.000	0.000	0.000	0.000
145	A	158	PRO	0	-0.046	-0.025	34.900	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	159	VAL	0	0.022	0.007	29.999	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	160	ALA	0	0.079	0.041	31.059	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.008	0.004	32.046	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	GLY	0	-0.025	-0.027	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.044	0.006	28.064	0.001	0.001	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.881	0.934	31.483	0.118	0.118	0.000	0.000	0.000	0.000
152	A	165	CYS	0	-0.082	-0.036	33.218	0.006	0.006	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.834	-0.935	31.789	-0.194	-0.194	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.740	-0.874	32.326	-0.193	-0.193	0.000	0.000	0.000	0.000
155	A	168	THR	0	0.017	0.015	35.609	0.007	0.007	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.036	-0.024	38.971	0.007	0.007	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.831	0.941	33.109	0.203	0.203	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.743	-0.834	38.032	-0.149	-0.149	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.067	-0.036	40.686	0.007	0.007	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.020	-0.026	42.114	0.005	0.005	0.000	0.000	0.000	0.000
161	A	174	CYS	0	-0.014	-0.013	40.311	0.002	0.002	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.910	0.964	42.936	0.113	0.113	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.044	-0.031	44.746	0.006	0.006	0.000	0.000	0.000	0.000
164	A	177	ILE	0	-0.107	-0.042	46.846	0.005	0.005	0.000	0.000	0.000	0.000
165	A	178	CYS	0	-0.093	-0.042	45.627	0.003	0.003	0.000	0.000	0.000	0.000
166	A	179	GLY	0	-0.004	0.013	47.554	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.892	-0.963	43.899	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	181	ALA	0	-0.044	-0.008	44.822	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	SER	0	0.017	0.020	40.733	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.006	-0.016	39.057	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.004	0.001	32.604	0.005	0.005	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.762	0.820	32.956	0.182	0.182	0.000	0.000	0.000	0.000
173	A	186	GLN	0	0.002	0.011	26.675	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	187	PHE	0	0.006	-0.003	29.574	0.010	0.010	0.000	0.000	0.000	0.000
175	A	188	GLY	0	0.075	0.048	26.140	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.068	-0.037	25.447	0.036	0.036	0.000	0.000	0.000	0.000
177	A	190	MET	0	-0.019	-0.017	27.408	0.001	0.001	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.044	0.023	26.541	0.016	0.016	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.041	-0.055	30.955	0.005	0.005	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.038	0.001	33.860	0.001	0.001	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.031	0.012	34.875	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	ASP	-1	-0.834	-0.904	35.945	-0.148	-0.148	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.022	0.020	32.475	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.039	-0.012	31.937	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	198	PHE	0	-0.030	-0.009	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.030	0.015	31.038	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	200	VAL	0	-0.080	-0.039	31.696	0.013	0.013	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.029	0.023	29.124	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.011	-0.020	31.231	0.020	0.020	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.812	-0.880	32.650	-0.185	-0.185	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.021	-0.030	34.417	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	205	CYS	0	-0.031	-0.002	36.919	0.009	0.009	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.007	0.002	38.985	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	207	ASN	0	-0.024	-0.014	41.863	0.006	0.006	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.036	0.020	37.281	0.002	0.002	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.947	-0.961	39.600	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.010	0.000	34.942	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.019	-0.010	35.200	0.010	0.010	0.000	0.000	0.000	0.000
199	A	212	GLY	0	0.007	0.013	32.866	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.875	-0.926	27.706	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	214	PHE	0	-0.010	0.002	28.792	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.018	0.002	31.356	0.012	0.012	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.007	-0.010	34.289	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	PHE	0	0.035	-0.005	34.961	0.007	0.007	0.000	0.000	0.000	0.000
205	A	218	THR	0	0.014	0.018	39.832	0.007	0.007	0.000	0.000	0.000	0.000
206	A	219	ASP	-1	-0.839	-0.934	43.492	-0.109	-0.109	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.826	0.915	45.980	0.115	0.115	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.023	0.003	42.100	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	222	CYS	0	-0.099	-0.059	42.998	0.008	0.008	0.000	0.000	0.000	0.000
210	A	223	ILE	0	0.086	0.044	39.237	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.037	-0.033	40.036	0.012	0.012	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.731	-0.828	36.397	-0.166	-0.166	0.000	0.000	0.000	0.000
213	A	226	ILE	0	-0.041	-0.033	37.232	0.012	0.012	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.836	0.906	37.174	0.141	0.141	0.000	0.000	0.000	0.000
215	A	228	CYS	0	0.004	0.033	37.380	0.009	0.009	0.000	0.000	0.000	0.000
216	A	229	ARG	1	0.810	0.885	40.093	0.096	0.096	0.000	0.000	0.000	0.000
217	A	230	PHE	0	0.085	0.036	39.246	0.005	0.005	0.000	0.000	0.000	0.000
218	A	231	LYS	1	0.732	0.870	41.664	0.082	0.082	0.000	0.000	0.000	0.000
219	A	232	TYR	0	-0.009	-0.039	44.553	0.003	0.003	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.054	0.007	41.368	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	PHE	0	-0.013	-0.014	45.346	0.004	0.004	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.000	-0.017	47.543	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.841	0.924	49.715	0.063	0.063	0.000	0.000	0.000	0.000
224	A	237	SER	0	0.003	-0.002	52.174	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.900	-0.947	54.154	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	239	PHE	0	-0.007	-0.021	55.662	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.824	-0.889	50.742	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.021	-0.002	52.190	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.032	-0.019	49.516	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	TYR	0	-0.003	0.014	53.563	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.039	0.023	54.750	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.013	-0.026	56.204	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	TYR	0	0.056	0.043	52.858	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	THR	0	0.034	0.004	55.468	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.131	-0.059	57.911	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LEU	0	0.005	0.013	54.391	0.001	0.001	0.000	0.000	0.000	0.000
237	A	250	TYR	0	-0.025	-0.011	54.478	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.955	0.966	57.744	0.047	0.047	0.000	0.000	0.000	0.000
239	A	252	ARG	1	0.907	0.960	61.467	0.045	0.045	0.000	0.000	0.000	0.000
240	A	253	PRO	0	0.066	0.055	58.613	0.000	0.000	0.000	0.000	0.000	0.000
241	A	254	CYS	0	0.008	-0.001	60.022	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	LYS	1	0.953	0.939	59.646	0.053	0.053	0.000	0.000	0.000	0.000
243	A	256	ARG	1	0.971	0.977	59.897	0.045	0.045	0.000	0.000	0.000	0.000
244	A	257	SER	0	-0.045	-0.028	59.837	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	PHE	0	0.038	0.016	51.762	0.000	0.000	0.000	0.000	0.000	0.000
246	A	259	ILE	0	0.006	0.011	56.064	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.951	0.987	57.397	0.047	0.047	0.000	0.000	0.000	0.000
248	A	261	PHE	0	-0.001	0.014	49.905	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ILE	0	0.010	0.019	51.084	0.000	0.000	0.000	0.000	0.000	0.000
250	A	263	ASN	0	-0.064	-0.050	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	SER	0	0.002	0.014	53.812	0.001	0.001	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.006	0.009	48.639	0.002	0.002	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.008	-0.008	50.736	0.001	0.001	0.000	0.000	0.000	0.000
254	A	267	ARG	1	0.935	0.966	47.556	0.065	0.065	0.000	0.000	0.000	0.000
255	A	268	PRO	0	0.047	0.030	49.451	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	269	THR	0	-0.021	-0.015	47.468	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	270	VAL	0	-0.018	0.020	49.316	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	271	GLU	-1	-0.788	-0.851	52.270	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	272	TYR	0	-0.061	-0.058	54.630	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.012	-0.014	55.417	0.001	0.001	0.000	0.000	0.000	0.000
261	A	274	PRO	0	0.001	0.009	58.615	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	ASP	-1	-0.707	-0.864	60.942	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	276	GLY	0	-0.054	-0.023	61.715	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.828	0.906	60.105	0.046	0.046	0.000	0.000	0.000	0.000
265	A	278	LEU	0	-0.003	0.004	54.082	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	PRO	0	0.005	0.011	52.738	0.001	0.001	0.000	0.000	0.000	0.000
267	A	280	SER	0	-0.027	-0.053	51.973	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.803	-0.906	45.846	-0.078	-0.078	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.050	-0.016	46.727	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.792	-0.891	45.036	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	284	TYR	0	-0.001	-0.025	43.279	0.003	0.003	0.000	0.000	0.000	0.000
272	A	285	LEU	0	0.011	0.017	46.762	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	LEU	0	-0.011	0.002	49.866	0.003	0.003	0.000	0.000	0.000	0.000
274	A	287	THR	0	0.008	-0.027	53.384	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	GLN	0	0.068	0.042	56.939	0.002	0.002	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.808	-0.868	60.162	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.763	-0.885	61.963	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.035	-0.011	62.876	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	TRP	0	-0.089	-0.041	55.282	0.000	0.000	0.000	0.000	0.000	0.000
280	A	293	ASN	0	-0.001	0.001	60.269	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	LEU	0	-0.023	-0.018	60.053	0.002	0.002	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.919	0.956	59.380	0.046	0.046	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.859	-0.907	60.599	-0.047	-0.047	0.000	0.000	0.000	0.000
284	A	297	VAL	0	-0.012	0.000	63.401	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	ARG	1	0.858	0.900	55.767	0.051	0.051	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.957	0.977	56.524	0.047	0.047	0.000	0.000	0.000	0.000
287	A	300	ARG	1	0.975	0.985	59.635	0.042	0.042	0.000	0.000	0.000	0.000
288	A	301	LYN	0	0.031	0.073	56.829	0.001	0.001	0.000	0.000	0.000	0.000
289	A	302	LEU	0	-0.052	-0.062	58.857	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	GLY	0	0.060	0.020	58.244	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	PRO	0	-0.013	0.027	58.964	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	GLY	0	0.032	-0.005	55.805	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	HIS	0	-0.038	-0.026	53.349	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	307	ASP	-1	-0.876	-0.926	54.995	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	308	LEU	0	0.024	0.026	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	309	VAL	0	0.032	-0.006	49.929	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	310	ALA	0	-0.029	-0.024	52.385	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	ASP	-1	-0.825	-0.903	54.183	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	312	SER	0	-0.037	-0.013	51.110	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	313	LEU	0	-0.011	-0.016	53.113	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	314	ALA	0	-0.058	-0.014	55.313	0.001	0.001	0.000	0.000	0.000	0.000
302	A	315	ALA	0	-0.021	-0.012	53.822	0.000	0.000	0.000	0.000	0.000	0.000
303	A	316	ASN	0	-0.047	-0.046	51.223	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	317	ARG	1	0.825	0.915	54.581	0.056	0.056	0.000	0.000	0.000	0.000
305	A	318	GLY	0	-0.011	-0.015	57.249	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	VAL	0	-0.004	0.008	52.410	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.967	-0.989	55.888	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	321	SER	0	-0.047	-0.035	51.828	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	322	MET	0	-0.054	-0.005	52.152	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	LEU	0	-0.009	0.000	51.475	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	324	TYR	0	0.055	0.011	50.262	0.004	0.004	0.000	0.000	0.000	0.000
312	A	325	VAL	0	-0.048	-0.027	51.054	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	326	MET	0	0.030	0.025	47.935	0.000	0.000	0.000	0.000	0.000	0.000
314	A	327	THR	0	-0.002	-0.006	51.357	0.003	0.003	0.000	0.000	0.000	0.000
315	A	328	ASP	-1	-0.712	-0.859	51.093	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	329	PRO	0	0.016	0.043	47.612	0.003	0.003	0.000	0.000	0.000	0.000
317	A	330	SER	0	-0.019	-0.053	50.693	0.002	0.002	0.000	0.000	0.000	0.000
318	A	331	GLU	-1	-0.960	-0.975	52.930	-0.053	-0.053	0.000	0.000	0.000	0.000
319	A	332	ASN	0	-0.059	-0.036	53.316	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	ALA	0	-0.021	-0.008	53.116	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.065	0.025	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.852	0.939	48.015	0.076	0.076	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.016	0.016	45.191	0.003	0.003	0.000	0.000	0.000	0.000
324	A	337	GLY	0	0.071	0.031	48.108	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	338	ILE	0	-0.025	-0.022	49.594	0.002	0.002	0.000	0.000	0.000	0.000
326	A	339	LYS	1	0.809	0.906	52.374	0.064	0.064	0.000	0.000	0.000	0.000
327	A	340	ASP	-1	-0.840	-0.917	55.045	-0.060	-0.060	0.000	0.000	0.000	0.000
328	A	341	ARG	1	0.964	0.980	54.274	0.073	0.073	0.000	0.000	0.000	0.000
329	A	342	VAL	0	-0.019	-0.002	56.119	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.031	0.019	56.224	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	344	VAL	0	-0.075	-0.045	54.952	0.004	0.004	0.000	0.000	0.000	0.000
332	A	345	ASN	0	0.012	0.013	56.463	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ILE	0	-0.019	-0.001	52.083	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	PHE	0	0.026	0.029	51.841	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	ILE	0	0.055	0.039	45.196	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	ASN	0	0.055	0.022	48.044	0.004	0.004	0.000	0.000	0.000	0.000
337	A	350	PRO	0	0.034	0.012	47.425	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	351	ARG	1	0.818	0.897	47.778	0.067	0.067	0.000	0.000	0.000	0.000
339	A	352	HIS	0	-0.047	-0.013	41.560	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	353	ASN	0	0.044	0.003	37.271	0.002	0.002	0.000	0.000	0.000	0.000
341	A	354	TYR	0	-0.008	-0.022	38.229	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	355	PHE	0	0.032	0.030	41.464	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	356	TYR	0	0.020	-0.012	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	GLN	0	-0.046	-0.018	36.482	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	VAL	0	0.044	0.003	38.609	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	359	LEU	0	-0.007	0.004	40.946	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	360	LEU	0	-0.034	-0.005	35.748	0.001	0.001	0.000	0.000	0.000	0.000
348	A	361	GLN	0	-0.031	-0.036	35.213	0.005	0.005	0.000	0.000	0.000	0.000
349	A	362	TYR	0	-0.018	-0.016	38.438	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	363	LYS	1	0.794	0.885	39.723	0.138	0.138	0.000	0.000	0.000	0.000
351	A	364	ILE	0	0.021	0.002	34.650	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	VAL	0	0.038	0.029	37.133	0.000	0.000	0.000	0.000	0.000	0.000
353	A	366	GLY	0	0.027	0.013	39.033	0.002	0.002	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.862	-0.921	38.854	-0.137	-0.137	0.000	0.000	0.000	0.000
355	A	368	TYR	0	-0.005	-0.015	32.728	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	369	VAL	0	-0.022	0.021	38.814	0.001	0.001	0.000	0.000	0.000	0.000
357	A	370	ARG	1	0.840	0.891	41.987	0.117	0.117	0.000	0.000	0.000	0.000
358	A	371	HIS	0	-0.031	0.000	39.649	0.005	0.005	0.000	0.000	0.000	0.000
359	A	372	SER	0	0.027	-0.016	38.801	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	373	GLY	0	-0.008	0.004	40.800	0.001	0.001	0.000	0.000	0.000	0.000
361	A	374	GLY	0	0.052	0.032	43.797	0.004	0.004	0.000	0.000	0.000	0.000
362	A	375	GLY	0	0.033	0.009	44.933	0.003	0.003	0.000	0.000	0.000	0.000
363	A	376	LYS	1	0.747	0.869	48.161	0.112	0.112	0.000	0.000	0.000	0.000
364	A	377	PRO	0	0.089	0.039	51.828	0.001	0.001	0.000	0.000	0.000	0.000
365	A	378	GLY	0	-0.036	-0.014	53.898	0.002	0.002	0.000	0.000	0.000	0.000
366	A	379	ARG	1	0.891	0.936	52.966	0.089	0.089	0.000	0.000	0.000	0.000
367	A	380	ASP	-1	-0.774	-0.849	49.714	-0.102	-0.102	0.000	0.000	0.000	0.000
368	A	381	CYS	0	-0.047	-0.025	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	SER	0	-0.012	-0.024	45.664	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	383	PRO	0	-0.008	0.034	42.180	0.004	0.004	0.000	0.000	0.000	0.000
371	A	384	ARG	1	0.946	0.971	45.378	0.101	0.101	0.000	0.000	0.000	0.000
372	A	385	VAL	0	0.047	0.016	42.319	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	386	ASN	0	-0.083	-0.040	43.795	0.012	0.012	0.000	0.000	0.000	0.000
374	A	387	ILE	0	0.035	0.024	42.445	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	388	VAL	0	0.015	-0.001	42.210	0.005	0.005	0.000	0.000	0.000	0.000
376	A	389	THR	0	-0.041	0.008	42.584	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	390	ALA	0	0.020	0.002	41.971	0.005	0.005	0.000	0.000	0.000	0.000
378	A	391	PHE	0	-0.037	-0.028	43.798	0.000	0.000	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.063	0.023	40.342	0.001	0.001	0.000	0.000	0.000	0.000
380	A	393	ARG	1	0.740	0.861	44.894	0.076	0.076	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.993	0.985	42.782	0.069	0.069	0.000	0.000	0.000	0.000
382	A	395	ARG	1	0.855	0.928	40.591	0.103	0.103	0.000	0.000	0.000	0.000
383	A	396	SER	0	-0.046	-0.022	45.353	0.003	0.003	0.000	0.000	0.000	0.000
384	A	397	PRO	0	0.034	-0.009	47.892	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	LEU	0	-0.016	-0.009	49.193	0.001	0.001	0.000	0.000	0.000	0.000
386	A	399	ASP	-1	-0.806	-0.853	47.392	-0.069	-0.069	0.000	0.000	0.000	0.000
387	A	400	PRO	0	0.033	0.008	47.697	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	ALA	0	0.015	0.018	44.160	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	402	THR	0	-0.044	-0.017	43.117	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	403	CYS	0	0.000	-0.011	43.430	0.005	0.005	0.000	0.000	0.000	0.000
391	A	404	THR	0	0.003	0.030	43.373	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	405	LEU	0	0.000	-0.004	40.991	0.005	0.005	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.024	0.001	45.030	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	407	SER	0	-0.071	-0.060	48.109	0.004	0.004	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.877	-0.941	45.952	-0.099	-0.099	0.000	0.000	0.000	0.000
396	A	409	LEU	0	0.094	0.065	39.176	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	410	LEU	0	-0.029	-0.008	39.511	0.004	0.004	0.000	0.000	0.000	0.000
398	A	411	LEU	0	-0.017	-0.014	39.549	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	412	ASP	-1	-0.785	-0.881	34.423	-0.143	-0.143	0.000	0.000	0.000	0.000
400	A	413	ALA	0	-0.004	-0.007	36.757	0.007	0.007	0.000	0.000	0.000	0.000
401	A	414	SER	0	-0.099	-0.059	34.378	0.006	0.006	0.000	0.000	0.000	0.000
402	A	415	VAL	0	0.013	0.021	35.698	0.000	0.000	0.000	0.000	0.000	0.000
403	A	416	GLU	-1	-0.850	-0.902	37.958	-0.101	-0.101	0.000	0.000	0.000	0.000
404	A	417	ILE	0	0.024	0.005	41.079	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	418	PRO	0	-0.012	0.009	42.926	0.003	0.003	0.000	0.000	0.000	0.000
406	A	419	VAL	0	-0.026	-0.010	45.081	0.004	0.004	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.023	-0.028	47.888	0.004	0.004	0.000	0.000	0.000	0.000
408	A	421	VAL	0	0.046	0.013	44.899	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	422	LEU	0	-0.041	0.000	47.473	0.003	0.003	0.000	0.000	0.000	0.000
410	A	423	VAL	0	0.016	0.006	46.766	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	424	THR	0	-0.023	-0.034	47.423	0.005	0.005	0.000	0.000	0.000	0.000
412	A	425	PRO	0	0.017	0.021	47.637	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	426	VAL	0	-0.007	0.000	45.688	0.004	0.004	0.000	0.000	0.000	0.000
414	A	427	VAL	0	-0.006	-0.007	48.415	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.002	0.002	44.939	0.002	0.002	0.000	0.000	0.000	0.000
416	A	429	PRO	0	0.036	0.021	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASP	-1	-0.768	-0.867	49.421	-0.091	-0.091	0.000	0.000	0.000	0.000
418	A	431	SER	0	0.062	0.041	49.704	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	432	VAL	0	0.004	-0.005	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.034	-0.004	44.314	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	434	ARG	1	0.906	0.918	45.766	0.089	0.089	0.000	0.000	0.000	0.000
422	A	435	LYS	1	0.968	0.992	46.548	0.072	0.072	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.056	-0.023	42.743	0.000	0.000	0.000	0.000	0.000	0.000
424	A	437	LEU	0	-0.002	-0.016	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	438	SER	0	0.041	0.025	41.691	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	439	THR	0	-0.011	0.001	43.327	0.001	0.001	0.000	0.000	0.000	0.000
427	A	440	ALA	0	-0.060	-0.035	39.273	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	ALA	0	0.061	0.023	38.638	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	442	GLY	0	0.013	0.017	39.151	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	443	SER	0	-0.009	-0.024	39.611	0.003	0.003	0.000	0.000	0.000	0.000
431	A	444	TRP	0	-0.059	-0.037	31.448	0.004	0.004	0.000	0.000	0.000	0.000
432	A	445	LYS	1	0.800	0.881	36.332	0.096	0.096	0.000	0.000	0.000	0.000
433	A	446	ALA	0	-0.003	0.005	38.178	0.003	0.003	0.000	0.000	0.000	0.000
434	A	447	TYR	0	-0.014	-0.012	30.528	0.004	0.004	0.000	0.000	0.000	0.000
435	A	448	ALA	0	-0.004	-0.005	33.766	0.001	0.001	0.000	0.000	0.000	0.000
436	A	449	ASP	-1	-0.755	-0.896	34.782	-0.087	-0.087	0.000	0.000	0.000	0.000
437	A	450	ASN	0	-0.135	-0.046	37.237	0.007	0.007	0.000	0.000	0.000	0.000
438	A	451	THR	0	-0.065	-0.026	30.795	0.001	0.001	0.000	0.000	0.000	0.000
439	A	452	PHE	0	-0.073	-0.037	27.781	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	453	ASP	-1	-0.898	-0.946	32.405	-0.077	-0.077	0.000	0.000	0.000	0.000
441	A	454	THR	0	0.005	-0.027	30.768	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	ALA	0	-0.036	-0.006	33.398	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	456	PRO	0	0.012	0.006	32.154	0.004	0.004	0.000	0.000	0.000	0.000
444	A	457	TRP	0	-0.006	-0.014	35.245	0.003	0.003	0.000	0.000	0.000	0.000
445	A	458	VAL	0	-0.021	-0.014	37.863	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	459	PRO	0	0.036	0.024	38.230	0.006	0.006	0.000	0.000	0.000	0.000
447	A	460	SER	0	0.119	0.030	41.223	0.000	0.000	0.000	0.000	0.000	0.000
448	A	461	GLY	0	-0.061	-0.005	44.557	0.002	0.002	0.000	0.000	0.000	0.000
449	A	462	LEU	0	-0.016	-0.023	39.619	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	463	PHE	0	-0.048	-0.020	43.394	0.002	0.002	0.000	0.000	0.000	0.000
451	A	464	ALA	0	-0.036	-0.026	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.892	-0.950	48.148	-0.062	-0.062	0.000	0.000	0.000	0.000
453	A	466	ASP	-1	-1.059	-1.000	51.772	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)