FMO DATABASE

FMODB ID: 98JL2

Calculation Name: 3WVF-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: 3WVF

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1R4M9

Base Structure: X-ray

Registration Date: 2023-09-24

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	448
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7721372.081578
FMO2-HF: Nuclear repulsion	7544043.776906
FMO2-HF: Total energy	-177328.304672
FMO2-MP2: Total energy	-177843.813478

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:56:GLY)

Summations of interaction energy for fragment #1(A:56:GLY)

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.
-2.573	0.671	0.519	-1.831	-1.931	0.002

Interaction energy analysis for fragmet #1(A:56:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.034

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	58	GLY	0	0.044	0.015	3.794	0.176	2.324	-0.019	-1.201	-0.928	0.004
4	A	59	LYS	1	0.846	0.923	6.903	0.737	0.737	0.000	0.000	0.000	0.000
5	A	60	LEU	0	0.009	0.007	6.787	0.069	0.069	0.000	0.000	0.000	0.000
6	A	61	ILE	0	-0.011	0.005	9.692	0.126	0.126	0.000	0.000	0.000	0.000
7	A	62	SER	0	-0.020	-0.013	12.595	0.016	0.016	0.000	0.000	0.000	0.000
8	A	63	VAL	0	0.013	-0.001	14.808	0.041	0.041	0.000	0.000	0.000	0.000
9	A	64	LYS	1	0.843	0.924	17.282	0.209	0.209	0.000	0.000	0.000	0.000
10	A	65	THR	0	0.035	0.001	20.515	0.010	0.010	0.000	0.000	0.000	0.000
11	A	66	ASP	-1	-0.807	-0.905	23.517	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	67	VAL	0	-0.036	-0.011	24.103	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	68	LEU	0	-0.032	0.003	18.930	0.000	0.000	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.864	-0.916	18.904	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	70	LEU	0	0.046	0.030	14.197	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	71	THR	0	-0.046	-0.028	10.420	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	72	ILE	0	0.012	0.003	9.274	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	73	ASN	0	-0.016	-0.015	3.531	0.493	0.814	0.033	-0.180	-0.174	-0.001
19	A	74	THR	0	0.021	-0.001	6.500	0.372	0.372	0.000	0.000	0.000	0.000
20	A	75	ARG	1	0.843	0.932	2.681	0.381	0.748	0.505	-0.323	-0.549	0.000
21	A	76	GLY	0	0.039	-0.006	3.876	0.572	0.924	0.002	-0.103	-0.251	-0.001
22	A	77	GLY	0	0.016	0.023	6.417	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	78	ASP	-1	-0.757	-0.834	5.326	3.485	3.485	0.000	0.000	0.000	0.000
24	A	79	VAL	0	-0.016	-0.026	7.353	-0.415	-0.415	0.000	0.000	0.000	0.000
25	A	80	GLU	-1	-0.886	-0.938	4.591	-3.327	-3.340	-0.001	-0.007	0.021	0.000
26	A	81	GLN	0	0.020	0.007	8.834	0.130	0.130	0.000	0.000	0.000	0.000
27	A	82	ALA	0	0.005	-0.002	12.410	0.051	0.051	0.000	0.000	0.000	0.000
28	A	83	LEU	0	-0.003	-0.005	15.824	0.014	0.014	0.000	0.000	0.000	0.000
29	A	84	LEU	0	0.003	-0.006	19.184	0.022	0.022	0.000	0.000	0.000	0.000
30	A	85	PRO	0	-0.010	-0.017	22.141	0.002	0.002	0.000	0.000	0.000	0.000
31	A	86	ALA	0	-0.025	0.006	25.125	0.002	0.002	0.000	0.000	0.000	0.000
32	A	87	TYR	0	-0.009	-0.013	25.783	0.012	0.012	0.000	0.000	0.000	0.000
33	A	88	PRO	0	0.009	0.009	26.177	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	89	LYS	1	0.850	0.921	22.752	0.161	0.161	0.000	0.000	0.000	0.000
35	A	90	GLU	-1	-0.887	-0.945	26.013	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	91	LEU	0	0.019	-0.005	29.235	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	92	ASN	0	-0.034	-0.025	32.916	0.001	0.001	0.000	0.000	0.000	0.000
38	A	93	SER	0	0.025	0.027	28.233	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	94	THR	0	0.004	-0.006	28.906	0.009	0.009	0.000	0.000	0.000	0.000
40	A	95	GLN	0	0.006	0.008	23.193	0.005	0.005	0.000	0.000	0.000	0.000
41	A	96	PRO	0	0.036	0.037	22.145	0.014	0.014	0.000	0.000	0.000	0.000
42	A	97	PHE	0	0.011	0.002	21.404	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	98	GLN	0	-0.006	0.002	14.723	0.006	0.006	0.000	0.000	0.000	0.000
44	A	99	LEU	0	-0.059	-0.014	17.876	0.010	0.010	0.000	0.000	0.000	0.000
45	A	100	LEU	0	-0.033	-0.005	12.521	0.026	0.026	0.000	0.000	0.000	0.000
46	A	101	GLU	-1	-0.767	-0.883	13.006	-0.361	-0.361	0.000	0.000	0.000	0.000
47	A	102	THR	0	-0.024	-0.018	6.707	0.060	0.060	0.000	0.000	0.000	0.000
48	A	103	SER	0	-0.047	-0.023	10.060	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	104	PRO	0	-0.036	-0.024	11.443	0.008	0.008	0.000	0.000	0.000	0.000
50	A	105	GLN	0	-0.051	-0.023	13.137	0.088	0.088	0.000	0.000	0.000	0.000
51	A	106	PHE	0	-0.005	-0.016	13.847	0.089	0.089	0.000	0.000	0.000	0.000
52	A	107	ILE	0	0.018	0.011	6.894	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	108	TYR	0	-0.010	-0.025	11.114	0.115	0.115	0.000	0.000	0.000	0.000
54	A	109	GLN	0	0.005	-0.003	5.248	0.723	0.723	0.000	0.000	0.000	0.000
55	A	110	ALA	0	0.017	0.011	10.319	0.102	0.102	0.000	0.000	0.000	0.000
56	A	111	GLN	0	-0.022	-0.028	5.969	-0.502	-0.502	0.000	0.000	0.000	0.000
57	A	112	SER	0	0.024	0.015	9.219	-0.210	-0.210	0.000	0.000	0.000	0.000
58	A	113	GLY	0	0.008	0.011	9.512	0.232	0.232	0.000	0.000	0.000	0.000
59	A	114	LEU	0	-0.021	-0.011	11.618	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	115	THR	0	0.027	0.012	13.723	0.049	0.049	0.000	0.000	0.000	0.000
61	A	116	GLY	0	0.045	0.020	15.080	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	117	ARG	1	0.769	0.850	17.441	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.692	-0.814	18.782	0.337	0.337	0.000	0.000	0.000	0.000
64	A	119	GLY	0	0.006	0.021	15.747	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	120	PRO	0	0.029	0.008	12.224	0.072	0.072	0.000	0.000	0.000	0.000
66	A	121	ASP	-1	-0.784	-0.894	9.026	1.589	1.589	0.000	0.000	0.000	0.000
67	A	122	ASN	0	-0.047	-0.017	10.252	0.326	0.326	0.000	0.000	0.000	0.000
68	A	123	PRO	0	0.020	0.002	10.057	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	124	ALA	0	-0.044	-0.016	11.505	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	125	ASN	0	-0.086	-0.054	13.752	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	126	GLY	0	0.002	0.017	11.959	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	127	PRO	0	-0.062	-0.043	7.099	0.212	0.212	0.000	0.000	0.000	0.000
73	A	128	ARG	1	0.773	0.865	4.455	-3.877	-3.808	-0.001	-0.017	-0.050	0.000
74	A	129	PRO	0	-0.006	0.019	6.549	-0.233	-0.233	0.000	0.000	0.000	0.000
75	A	130	LEU	0	-0.047	-0.038	6.990	0.075	0.075	0.000	0.000	0.000	0.000
76	A	131	TYR	0	-0.032	-0.014	8.683	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.034	-0.012	11.006	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	133	VAL	0	-0.033	-0.027	12.559	0.034	0.034	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.879	-0.936	15.178	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.891	0.954	17.529	0.129	0.129	0.000	0.000	0.000	0.000
81	A	136	ASP	-1	-0.788	-0.888	14.558	-0.527	-0.527	0.000	0.000	0.000	0.000
82	A	137	ALA	0	-0.004	0.005	16.010	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	138	TYR	0	-0.031	-0.027	15.754	0.061	0.061	0.000	0.000	0.000	0.000
84	A	139	VAL	0	0.008	-0.001	19.971	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.024	0.003	23.033	0.011	0.011	0.000	0.000	0.000	0.000
86	A	141	ALA	0	0.017	0.015	25.389	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	142	GLU	-1	-0.914	-0.968	28.776	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	143	GLY	0	-0.008	0.008	32.149	0.006	0.006	0.000	0.000	0.000	0.000
89	A	144	GLN	0	-0.020	-0.020	27.000	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	145	ASN	0	0.004	-0.003	29.857	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	146	GLU	-1	-0.884	-0.949	25.106	0.051	0.051	0.000	0.000	0.000	0.000
92	A	147	LEU	0	0.011	0.005	20.881	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	148	GLN	0	-0.048	-0.031	21.032	0.016	0.016	0.000	0.000	0.000	0.000
94	A	149	VAL	0	-0.012	-0.019	15.449	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	150	PRO	0	-0.005	0.013	16.441	0.029	0.029	0.000	0.000	0.000	0.000
96	A	151	MET	0	-0.041	-0.017	10.246	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	152	THR	0	0.032	0.019	14.899	0.065	0.065	0.000	0.000	0.000	0.000
98	A	153	TYR	0	0.016	0.002	12.366	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	154	THR	0	0.020	0.018	14.869	0.012	0.012	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.815	-0.891	16.391	0.263	0.263	0.000	0.000	0.000	0.000
101	A	156	ALA	0	0.006	-0.015	17.317	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	157	ALA	0	-0.048	-0.019	19.637	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	158	GLY	0	0.036	0.029	21.075	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	159	ASN	0	-0.050	-0.031	20.011	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	160	THR	0	-0.012	-0.011	19.428	0.001	0.001	0.000	0.000	0.000	0.000
106	A	161	PHE	0	-0.014	-0.020	15.425	0.031	0.031	0.000	0.000	0.000	0.000
107	A	162	THR	0	0.011	0.003	16.058	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	163	LYS	1	0.815	0.916	9.790	-0.724	-0.724	0.000	0.000	0.000	0.000
109	A	164	THR	0	0.017	0.003	15.237	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	165	PHE	0	-0.019	0.001	11.375	0.021	0.021	0.000	0.000	0.000	0.000
111	A	166	VAL	0	0.000	0.004	16.988	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	167	LEU	0	-0.011	-0.003	17.687	0.013	0.013	0.000	0.000	0.000	0.000
113	A	168	LYS	1	0.970	0.982	21.844	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	169	ARG	1	0.848	0.920	25.224	0.034	0.034	0.000	0.000	0.000	0.000
115	A	170	GLY	0	-0.041	-0.026	27.368	0.008	0.008	0.000	0.000	0.000	0.000
116	A	171	ASP	-1	-0.906	-0.955	25.288	0.066	0.066	0.000	0.000	0.000	0.000
117	A	172	TYR	0	0.006	-0.016	22.960	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	173	ALA	0	-0.029	-0.015	21.657	0.016	0.016	0.000	0.000	0.000	0.000
119	A	174	VAL	0	-0.011	-0.007	17.025	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	175	ASN	0	-0.007	0.010	18.991	0.051	0.051	0.000	0.000	0.000	0.000
121	A	176	VAL	0	-0.019	-0.006	13.846	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	177	ASN	0	0.017	0.005	17.202	0.047	0.047	0.000	0.000	0.000	0.000
123	A	178	TYR	0	0.048	0.011	13.119	0.035	0.035	0.000	0.000	0.000	0.000
124	A	179	ASN	0	-0.056	-0.032	18.481	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	180	VAL	0	0.030	0.011	18.640	0.012	0.012	0.000	0.000	0.000	0.000
126	A	181	GLN	0	0.030	0.024	21.107	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	182	ASN	0	-0.058	-0.037	23.123	0.006	0.006	0.000	0.000	0.000	0.000
128	A	183	ALA	0	0.006	0.001	24.461	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	184	GLY	0	0.020	0.023	25.768	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	185	GLU	-1	-0.936	-0.976	26.763	0.125	0.125	0.000	0.000	0.000	0.000
131	A	186	LYS	1	0.823	0.913	22.763	-0.283	-0.283	0.000	0.000	0.000	0.000
132	A	187	PRO	0	0.002	-0.011	26.825	0.007	0.007	0.000	0.000	0.000	0.000
133	A	188	LEU	0	-0.040	-0.008	21.195	0.016	0.016	0.000	0.000	0.000	0.000
134	A	189	GLU	-1	-0.866	-0.927	22.970	0.321	0.321	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.017	-0.011	17.818	0.045	0.045	0.000	0.000	0.000	0.000
136	A	191	SER	0	-0.008	-0.016	18.700	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	192	THR	0	0.039	0.021	16.433	0.089	0.089	0.000	0.000	0.000	0.000
138	A	193	PHE	0	-0.012	-0.006	9.571	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	194	GLY	0	0.010	-0.004	13.748	0.014	0.014	0.000	0.000	0.000	0.000
140	A	195	GLN	0	-0.029	-0.009	10.129	-0.204	-0.204	0.000	0.000	0.000	0.000
141	A	196	LEU	0	-0.030	0.008	12.202	0.055	0.055	0.000	0.000	0.000	0.000
142	A	197	LYS	1	0.918	0.958	5.323	-2.148	-2.148	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.052	0.007	12.115	-0.126	-0.126	0.000	0.000	0.000	0.000
144	A	199	SER	0	0.047	0.038	13.763	0.029	0.029	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.026	0.019	15.159	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	201	THR	0	-0.012	0.005	18.654	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	202	LEU	0	-0.027	-0.011	18.967	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	203	PRO	0	0.020	0.023	18.433	0.003	0.003	0.000	0.000	0.000	0.000
149	A	216	HIS	1	0.900	0.937	29.824	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	217	THR	0	0.010	-0.010	29.032	0.005	0.005	0.000	0.000	0.000	0.000
151	A	218	PHE	0	-0.021	0.004	24.954	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	219	ARG	1	0.811	0.883	18.302	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	220	GLY	0	-0.003	-0.003	21.702	0.000	0.000	0.000	0.000	0.000	0.000
154	A	221	ALA	0	-0.005	0.007	19.993	0.006	0.006	0.000	0.000	0.000	0.000
155	A	222	ALA	0	-0.005	-0.011	21.798	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	223	TYR	0	-0.045	-0.041	23.040	0.034	0.034	0.000	0.000	0.000	0.000
157	A	224	SER	0	-0.026	-0.013	25.175	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	225	THR	0	-0.005	-0.039	27.553	0.013	0.013	0.000	0.000	0.000	0.000
159	A	226	PRO	0	-0.003	-0.016	29.925	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	227	ASP	-1	-0.951	-0.960	33.157	0.140	0.140	0.000	0.000	0.000	0.000
161	A	228	GLU	-1	-0.817	-0.886	30.364	0.186	0.186	0.000	0.000	0.000	0.000
162	A	229	LYS	1	0.948	0.978	31.230	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	230	TYR	0	-0.042	-0.032	28.664	0.004	0.004	0.000	0.000	0.000	0.000
164	A	231	GLU	-1	-0.865	-0.912	29.013	0.132	0.132	0.000	0.000	0.000	0.000
165	A	232	LYS	1	0.806	0.914	27.004	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	233	TYR	0	0.025	-0.016	23.358	0.001	0.001	0.000	0.000	0.000	0.000
167	A	234	LYS	1	0.868	0.926	23.825	-0.106	-0.106	0.000	0.000	0.000	0.000
168	A	235	PHE	0	0.057	0.013	18.478	0.020	0.020	0.000	0.000	0.000	0.000
169	A	236	ASP	-1	-0.845	-0.913	22.069	0.126	0.126	0.000	0.000	0.000	0.000
170	A	237	THR	0	0.023	0.017	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	238	ILE	0	-0.025	-0.006	18.557	0.009	0.009	0.000	0.000	0.000	0.000
172	A	239	ALA	0	-0.047	-0.028	20.764	0.026	0.026	0.000	0.000	0.000	0.000
173	A	240	ASP	-1	-0.935	-0.948	21.778	0.149	0.149	0.000	0.000	0.000	0.000
174	A	241	ASN	0	-0.111	-0.062	20.985	0.032	0.032	0.000	0.000	0.000	0.000
175	A	242	GLU	-1	-0.910	-0.928	23.023	0.181	0.181	0.000	0.000	0.000	0.000
176	A	243	ASN	0	-0.016	-0.007	20.524	0.010	0.010	0.000	0.000	0.000	0.000
177	A	244	LEU	0	0.023	0.023	22.799	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	245	ASN	0	-0.011	-0.030	22.863	0.059	0.059	0.000	0.000	0.000	0.000
179	A	246	ILE	0	0.016	0.040	24.905	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	247	SER	0	0.014	-0.014	25.499	0.037	0.037	0.000	0.000	0.000	0.000
181	A	248	SER	0	-0.030	0.003	27.112	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	249	LYS	1	0.895	0.933	27.340	-0.170	-0.170	0.000	0.000	0.000	0.000
183	A	250	GLY	0	0.016	0.024	27.181	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	251	GLY	0	0.064	0.023	26.337	0.018	0.018	0.000	0.000	0.000	0.000
185	A	252	TRP	0	-0.078	-0.044	23.201	0.015	0.015	0.000	0.000	0.000	0.000
186	A	253	VAL	0	0.012	0.014	18.939	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	254	ALA	0	0.003	-0.015	20.105	0.003	0.003	0.000	0.000	0.000	0.000
188	A	255	MET	0	-0.084	-0.008	15.260	0.007	0.007	0.000	0.000	0.000	0.000
189	A	256	LEU	0	-0.018	-0.007	19.937	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	257	GLN	0	0.027	-0.007	20.433	0.002	0.002	0.000	0.000	0.000	0.000
191	A	258	GLN	0	0.044	0.034	24.027	0.003	0.003	0.000	0.000	0.000	0.000
192	A	259	TYR	0	-0.039	-0.011	26.088	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	260	PHE	0	0.004	-0.007	22.567	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	261	ALA	0	0.038	0.025	21.733	0.009	0.009	0.000	0.000	0.000	0.000
195	A	262	THR	0	-0.003	0.012	16.319	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	263	ALA	0	0.022	-0.001	19.217	0.015	0.015	0.000	0.000	0.000	0.000
197	A	264	TRP	0	0.002	0.014	12.750	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	265	ILE	0	-0.003	-0.016	19.085	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	266	PRO	0	-0.038	0.002	21.022	0.000	0.000	0.000	0.000	0.000	0.000
200	A	267	HIS	0	0.000	-0.001	22.058	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	268	ASN	0	-0.062	-0.050	22.572	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	269	ASP	-1	-0.822	-0.916	25.820	0.161	0.161	0.000	0.000	0.000	0.000
203	A	270	GLY	0	-0.034	0.006	26.860	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	271	THR	0	-0.055	-0.048	27.706	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	272	ASN	0	-0.012	0.009	23.121	0.043	0.043	0.000	0.000	0.000	0.000
206	A	273	ASN	0	-0.010	-0.008	21.823	0.017	0.017	0.000	0.000	0.000	0.000
207	A	274	PHE	0	-0.007	-0.011	21.337	0.056	0.056	0.000	0.000	0.000	0.000
208	A	275	TYR	0	-0.008	-0.023	14.184	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	276	THR	0	0.013	-0.002	18.683	0.008	0.008	0.000	0.000	0.000	0.000
210	A	277	ALA	0	-0.023	-0.022	15.454	0.011	0.011	0.000	0.000	0.000	0.000
211	A	278	ASN	0	0.002	-0.003	16.207	0.029	0.029	0.000	0.000	0.000	0.000
212	A	279	LEU	0	-0.057	-0.030	10.168	0.063	0.063	0.000	0.000	0.000	0.000
213	A	280	GLY	0	0.041	0.033	12.487	0.041	0.041	0.000	0.000	0.000	0.000
214	A	281	ASN	0	-0.031	-0.039	12.463	0.021	0.021	0.000	0.000	0.000	0.000
215	A	282	GLY	0	0.044	0.030	15.107	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	283	ILE	0	-0.029	-0.008	10.269	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	284	ALA	0	0.039	0.033	14.234	0.070	0.070	0.000	0.000	0.000	0.000
218	A	285	ALA	0	0.018	-0.010	13.069	0.039	0.039	0.000	0.000	0.000	0.000
219	A	286	ILE	0	0.019	0.014	15.053	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	287	GLY	0	0.009	0.003	15.887	0.062	0.062	0.000	0.000	0.000	0.000
221	A	288	TYR	0	0.006	0.015	17.135	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	289	LYS	1	0.891	0.955	16.582	-0.589	-0.589	0.000	0.000	0.000	0.000
223	A	290	SER	0	0.000	0.007	19.184	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	291	GLN	0	0.056	0.045	21.593	0.019	0.019	0.000	0.000	0.000	0.000
225	A	292	PRO	0	-0.008	-0.011	22.275	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	293	VAL	0	-0.006	0.007	22.870	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	294	LEU	0	-0.008	-0.013	24.287	0.017	0.017	0.000	0.000	0.000	0.000
228	A	295	VAL	0	-0.010	0.000	23.155	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	296	GLN	0	0.043	0.022	26.244	0.000	0.000	0.000	0.000	0.000	0.000
230	A	297	PRO	0	0.046	0.019	28.541	0.002	0.002	0.000	0.000	0.000	0.000
231	A	298	GLY	0	0.000	0.014	28.606	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	299	GLN	0	-0.059	-0.024	29.233	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	300	THR	0	-0.009	-0.022	24.649	0.006	0.006	0.000	0.000	0.000	0.000
234	A	301	GLY	0	-0.009	0.002	24.356	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	302	ALA	0	-0.016	-0.006	22.508	0.006	0.006	0.000	0.000	0.000	0.000
236	A	303	MET	0	-0.025	-0.005	19.641	0.020	0.020	0.000	0.000	0.000	0.000
237	A	304	ASN	0	0.049	0.018	19.989	0.009	0.009	0.000	0.000	0.000	0.000
238	A	305	SER	0	-0.038	-0.011	17.447	0.044	0.044	0.000	0.000	0.000	0.000
239	A	306	THR	0	-0.001	-0.017	19.579	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	307	LEU	0	-0.014	0.004	14.234	0.024	0.024	0.000	0.000	0.000	0.000
241	A	308	TRP	0	-0.030	-0.005	18.326	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	309	VAL	0	0.023	-0.011	16.763	0.023	0.023	0.000	0.000	0.000	0.000
243	A	310	GLY	0	0.072	0.023	19.679	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	311	PRO	0	-0.022	0.001	22.483	0.011	0.011	0.000	0.000	0.000	0.000
245	A	312	GLU	-1	-0.848	-0.945	25.910	0.079	0.079	0.000	0.000	0.000	0.000
246	A	313	ILE	0	-0.050	-0.028	27.738	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	314	GLN	0	0.015	-0.013	30.268	0.001	0.001	0.000	0.000	0.000	0.000
248	A	315	ASP	-1	-0.857	-0.942	32.588	0.043	0.043	0.000	0.000	0.000	0.000
249	A	316	LYS	1	0.875	0.935	29.252	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	317	MET	0	0.044	0.046	26.754	0.007	0.007	0.000	0.000	0.000	0.000
251	A	318	ALA	0	-0.002	0.001	29.017	0.011	0.011	0.000	0.000	0.000	0.000
252	A	319	ALA	0	-0.058	-0.023	30.641	0.003	0.003	0.000	0.000	0.000	0.000
253	A	320	VAL	0	-0.030	0.004	24.407	0.004	0.004	0.000	0.000	0.000	0.000
254	A	321	ALA	0	0.029	0.003	26.442	0.013	0.013	0.000	0.000	0.000	0.000
255	A	322	PRO	0	0.017	0.016	28.466	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	323	HIS	0	0.035	-0.001	29.998	0.015	0.015	0.000	0.000	0.000	0.000
257	A	324	LEU	0	0.033	0.037	24.583	0.003	0.003	0.000	0.000	0.000	0.000
258	A	325	ASP	-1	-0.916	-0.966	28.523	0.087	0.087	0.000	0.000	0.000	0.000
259	A	326	LEU	0	-0.011	-0.009	30.983	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	327	THR	0	-0.023	-0.010	25.430	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	328	VAL	0	0.014	0.034	28.245	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	329	ASP	-1	-0.826	-0.928	30.171	0.079	0.079	0.000	0.000	0.000	0.000
263	A	330	TYR	0	-0.081	-0.059	32.033	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	331	GLY	0	0.030	0.026	34.799	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	332	TRP	0	0.030	-0.006	36.440	0.001	0.001	0.000	0.000	0.000	0.000
266	A	333	LEU	0	-0.076	-0.021	39.131	0.000	0.000	0.000	0.000	0.000	0.000
267	A	334	TRP	0	0.145	0.071	34.956	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	335	PHE	0	-0.023	-0.027	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	336	ILE	0	-0.027	-0.012	42.272	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	337	SER	0	0.030	-0.001	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	338	GLN	0	0.038	0.036	37.556	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	339	PRO	0	-0.008	-0.004	39.879	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	340	LEU	0	0.042	0.027	43.033	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	341	PHE	0	0.074	0.045	35.681	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	342	LYS	1	0.938	0.962	38.656	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	343	LEU	0	-0.039	-0.011	41.818	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.025	-0.022	41.034	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	345	LYS	1	0.809	0.884	36.163	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	346	TRP	0	-0.021	-0.009	41.914	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	347	ILE	0	-0.018	-0.001	45.020	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	348	HIS	1	0.936	0.963	40.411	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	349	SER	0	-0.064	-0.021	43.763	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	350	PHE	0	0.000	-0.005	44.737	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	351	VAL	0	-0.045	0.000	47.309	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	352	GLY	0	0.017	0.023	44.675	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	353	ASN	0	-0.011	-0.019	43.743	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	354	TRP	0	0.087	0.046	37.891	0.004	0.004	0.000	0.000	0.000	0.000
288	A	355	GLY	0	0.083	0.043	42.949	0.003	0.003	0.000	0.000	0.000	0.000
289	A	356	PHE	0	-0.010	-0.018	45.324	0.002	0.002	0.000	0.000	0.000	0.000
290	A	357	SER	0	0.029	-0.009	44.686	0.002	0.002	0.000	0.000	0.000	0.000
291	A	358	ILE	0	0.007	0.008	42.264	0.003	0.003	0.000	0.000	0.000	0.000
292	A	359	ILE	0	-0.004	0.029	46.601	0.002	0.002	0.000	0.000	0.000	0.000
293	A	360	ILE	0	0.014	0.008	49.932	0.001	0.001	0.000	0.000	0.000	0.000
294	A	361	ILE	0	0.022	0.006	45.790	0.001	0.001	0.000	0.000	0.000	0.000
295	A	362	THR	0	-0.048	-0.043	49.421	0.002	0.002	0.000	0.000	0.000	0.000
296	A	363	PHE	0	-0.014	-0.014	51.100	0.001	0.001	0.000	0.000	0.000	0.000
297	A	364	ILE	0	0.018	0.017	50.977	0.001	0.001	0.000	0.000	0.000	0.000
298	A	365	VAL	0	-0.003	-0.006	49.347	0.001	0.001	0.000	0.000	0.000	0.000
299	A	366	ARG	1	0.845	0.908	52.712	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	367	GLY	0	-0.020	-0.007	55.926	0.000	0.000	0.000	0.000	0.000	0.000
301	A	368	ILE	0	-0.015	-0.003	52.388	0.000	0.000	0.000	0.000	0.000	0.000
302	A	369	MET	0	-0.017	-0.001	53.695	0.001	0.001	0.000	0.000	0.000	0.000
303	A	370	TYR	0	0.059	0.032	57.540	0.000	0.000	0.000	0.000	0.000	0.000
304	A	371	PRO	0	0.028	0.000	60.250	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	372	LEU	0	0.011	0.015	56.931	0.000	0.000	0.000	0.000	0.000	0.000
306	A	373	THR	0	-0.002	-0.010	59.816	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	374	LYS	1	0.950	0.972	61.436	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	375	ALA	0	0.032	0.037	63.969	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	376	GLN	0	0.065	0.025	59.278	0.000	0.000	0.000	0.000	0.000	0.000
310	A	377	TYR	0	0.037	0.034	63.045	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	378	THR	0	-0.043	-0.025	66.594	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	379	SER	0	-0.057	-0.047	66.524	0.000	0.000	0.000	0.000	0.000	0.000
313	A	380	MET	0	-0.006	-0.021	64.967	0.000	0.000	0.000	0.000	0.000	0.000
314	A	381	ALA	0	0.000	0.002	68.574	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	382	LYS	1	0.872	0.939	71.468	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	383	MET	0	-0.021	-0.010	68.042	0.000	0.000	0.000	0.000	0.000	0.000
317	A	384	ARG	1	0.970	0.987	71.436	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	385	MET	0	-0.016	0.000	73.964	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	386	LEU	0	-0.055	-0.037	74.972	0.000	0.000	0.000	0.000	0.000	0.000
320	A	387	GLN	0	-0.007	-0.002	72.361	0.000	0.000	0.000	0.000	0.000	0.000
321	A	388	PRO	0	0.006	0.013	76.128	0.000	0.000	0.000	0.000	0.000	0.000
322	A	389	LYS	1	0.960	0.977	79.330	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	390	ILE	0	0.017	0.014	73.623	0.000	0.000	0.000	0.000	0.000	0.000
324	A	391	GLN	0	0.008	0.003	75.835	0.000	0.000	0.000	0.000	0.000	0.000
325	A	392	ALA	0	0.079	0.040	79.086	0.000	0.000	0.000	0.000	0.000	0.000
326	A	393	MET	0	-0.066	-0.029	77.589	0.000	0.000	0.000	0.000	0.000	0.000
327	A	394	ARG	1	0.857	0.914	77.497	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	395	GLU	-1	-0.866	-0.905	79.647	0.006	0.006	0.000	0.000	0.000	0.000
329	A	396	ARG	1	0.903	0.964	83.218	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	397	LEU	0	-0.103	-0.065	80.456	0.000	0.000	0.000	0.000	0.000	0.000
331	A	398	GLY	0	0.043	0.042	81.884	0.000	0.000	0.000	0.000	0.000	0.000
332	A	399	ASP	-1	-0.913	-0.962	77.638	0.008	0.008	0.000	0.000	0.000	0.000
333	A	400	ASP	-1	-0.804	-0.900	76.797	0.012	0.012	0.000	0.000	0.000	0.000
334	A	401	LYS	1	0.958	0.977	66.790	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	402	GLN	0	0.025	0.011	71.690	0.000	0.000	0.000	0.000	0.000	0.000
336	A	403	ARG	1	0.925	0.939	74.177	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	404	ILE	0	0.053	0.047	74.529	0.000	0.000	0.000	0.000	0.000	0.000
338	A	405	SER	0	-0.046	-0.037	70.381	0.000	0.000	0.000	0.000	0.000	0.000
339	A	406	GLN	0	0.006	0.010	70.513	0.001	0.001	0.000	0.000	0.000	0.000
340	A	407	GLU	-1	-0.806	-0.919	73.295	0.015	0.015	0.000	0.000	0.000	0.000
341	A	408	MET	0	-0.063	-0.011	70.020	0.000	0.000	0.000	0.000	0.000	0.000
342	A	409	MET	0	-0.030	-0.010	68.806	0.000	0.000	0.000	0.000	0.000	0.000
343	A	410	ALA	0	0.008	0.004	71.916	0.000	0.000	0.000	0.000	0.000	0.000
344	A	411	LEU	0	-0.003	0.004	74.491	0.000	0.000	0.000	0.000	0.000	0.000
345	A	412	TYR	0	-0.016	-0.020	69.419	0.000	0.000	0.000	0.000	0.000	0.000
346	A	413	LYS	1	0.891	0.940	66.848	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	414	ALA	0	-0.010	0.007	71.968	0.000	0.000	0.000	0.000	0.000	0.000
348	A	415	GLU	-1	-0.829	-0.951	75.384	0.011	0.011	0.000	0.000	0.000	0.000
349	A	416	LYS	1	0.835	0.923	71.065	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	417	VAL	0	0.035	0.035	70.008	0.000	0.000	0.000	0.000	0.000	0.000
351	A	418	ASN	0	-0.012	-0.011	68.208	0.000	0.000	0.000	0.000	0.000	0.000
352	A	419	PRO	0	0.009	0.003	63.314	0.001	0.001	0.000	0.000	0.000	0.000
353	A	420	LEU	0	-0.004	-0.008	64.107	0.001	0.001	0.000	0.000	0.000	0.000
354	A	421	GLY	0	0.054	0.022	62.205	0.000	0.000	0.000	0.000	0.000	0.000
355	A	422	GLY	0	0.020	0.017	62.924	0.000	0.000	0.000	0.000	0.000	0.000
356	A	423	CYS	0	-0.009	-0.010	57.733	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	424	PHE	0	0.037	0.020	57.301	0.001	0.001	0.000	0.000	0.000	0.000
358	A	425	PRO	0	0.021	-0.009	57.011	0.001	0.001	0.000	0.000	0.000	0.000
359	A	426	LEU	0	-0.009	-0.001	54.086	0.000	0.000	0.000	0.000	0.000	0.000
360	A	427	LEU	0	0.033	0.008	52.696	0.001	0.001	0.000	0.000	0.000	0.000
361	A	428	ILE	0	-0.014	0.006	52.435	0.002	0.002	0.000	0.000	0.000	0.000
362	A	429	GLN	0	-0.005	-0.008	51.165	0.001	0.001	0.000	0.000	0.000	0.000
363	A	430	MET	0	0.024	0.024	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	431	PRO	0	0.025	-0.004	46.426	0.001	0.001	0.000	0.000	0.000	0.000
365	A	432	ILE	0	-0.018	0.010	45.630	0.001	0.001	0.000	0.000	0.000	0.000
366	A	433	PHE	0	0.035	0.025	43.319	0.000	0.000	0.000	0.000	0.000	0.000
367	A	434	LEU	0	0.021	0.005	41.698	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	435	ALA	0	0.030	0.021	41.245	0.001	0.001	0.000	0.000	0.000	0.000
369	A	436	LEU	0	0.020	0.008	40.974	0.001	0.001	0.000	0.000	0.000	0.000
370	A	437	TYR	0	-0.009	0.009	37.169	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	438	TYR	0	0.020	0.006	34.978	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	439	MET	0	-0.020	0.007	36.165	0.002	0.002	0.000	0.000	0.000	0.000
373	A	440	LEU	0	-0.078	-0.046	36.688	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	441	MET	0	-0.035	-0.018	33.749	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	442	GLY	0	0.019	0.017	32.291	0.001	0.001	0.000	0.000	0.000	0.000
376	A	443	SER	0	-0.044	-0.029	31.984	0.005	0.005	0.000	0.000	0.000	0.000
377	A	444	VAL	0	0.023	0.027	28.581	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	445	GLU	-1	-0.874	-0.949	31.663	0.017	0.017	0.000	0.000	0.000	0.000
379	A	446	LEU	0	-0.055	-0.035	34.651	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	447	ARG	1	0.919	0.982	27.129	0.038	0.038	0.000	0.000	0.000	0.000
381	A	448	GLN	0	-0.026	-0.006	30.693	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	449	ALA	0	-0.024	0.013	34.911	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	450	PRO	0	0.033	0.020	37.831	0.000	0.000	0.000	0.000	0.000	0.000
384	A	451	PHE	0	-0.021	-0.027	40.845	0.005	0.005	0.000	0.000	0.000	0.000
385	A	452	ALA	0	0.022	0.015	44.350	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	453	LEU	0	-0.011	-0.021	46.860	0.000	0.000	0.000	0.000	0.000	0.000
387	A	454	TRP	0	-0.003	-0.002	45.464	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	455	ILE	0	-0.042	-0.013	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	456	HIS	0	0.041	0.010	38.881	0.000	0.000	0.000	0.000	0.000	0.000
390	A	457	ASP	-1	-0.789	-0.884	34.710	-0.026	-0.026	0.000	0.000	0.000	0.000
391	A	458	LEU	0	-0.040	-0.015	38.127	0.002	0.002	0.000	0.000	0.000	0.000
392	A	459	SER	0	-0.046	-0.039	34.709	0.003	0.003	0.000	0.000	0.000	0.000
393	A	460	ALA	0	0.026	0.018	35.679	0.002	0.002	0.000	0.000	0.000	0.000
394	A	461	GLN	0	0.023	0.002	36.799	0.000	0.000	0.000	0.000	0.000	0.000
395	A	462	ASP	-1	-0.789	-0.897	40.511	-0.025	-0.025	0.000	0.000	0.000	0.000
396	A	463	PRO	0	0.018	0.022	40.583	0.001	0.001	0.000	0.000	0.000	0.000
397	A	464	TYR	0	-0.007	-0.005	42.323	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	465	TYR	0	-0.013	-0.016	41.328	0.001	0.001	0.000	0.000	0.000	0.000
399	A	466	ILE	0	0.035	0.026	46.733	0.002	0.002	0.000	0.000	0.000	0.000
400	A	467	LEU	0	0.000	-0.012	46.264	0.002	0.002	0.000	0.000	0.000	0.000
401	A	468	PRO	0	0.020	0.013	46.580	0.002	0.002	0.000	0.000	0.000	0.000
402	A	469	ILE	0	0.034	0.027	49.527	0.002	0.002	0.000	0.000	0.000	0.000
403	A	470	LEU	0	-0.034	-0.019	52.199	0.001	0.001	0.000	0.000	0.000	0.000
404	A	471	MET	0	-0.005	-0.005	50.942	0.002	0.002	0.000	0.000	0.000	0.000
405	A	472	GLY	0	0.025	0.024	53.272	0.001	0.001	0.000	0.000	0.000	0.000
406	A	473	VAL	0	0.000	-0.004	55.180	0.001	0.001	0.000	0.000	0.000	0.000
407	A	474	THR	0	-0.052	-0.040	56.075	0.001	0.001	0.000	0.000	0.000	0.000
408	A	475	MET	0	-0.028	-0.004	56.113	0.001	0.001	0.000	0.000	0.000	0.000
409	A	476	PHE	0	-0.065	-0.033	58.249	0.001	0.001	0.000	0.000	0.000	0.000
410	A	477	PHE	0	-0.004	-0.009	61.047	0.000	0.000	0.000	0.000	0.000	0.000
411	A	478	ILE	0	-0.059	-0.006	59.255	0.001	0.001	0.000	0.000	0.000	0.000
412	A	479	GLN	0	-0.058	-0.020	63.322	0.000	0.000	0.000	0.000	0.000	0.000
413	A	493	LYS	1	0.970	0.985	63.297	0.001	0.001	0.000	0.000	0.000	0.000
414	A	494	ILE	0	0.063	0.034	59.822	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	495	MET	0	0.040	0.015	60.158	0.000	0.000	0.000	0.000	0.000	0.000
416	A	496	THR	0	-0.081	-0.054	61.850	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	497	PHE	0	0.054	0.001	58.423	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	498	MET	0	-0.018	-0.011	55.681	0.000	0.000	0.000	0.000	0.000	0.000
419	A	499	PRO	0	0.052	0.035	55.619	0.000	0.000	0.000	0.000	0.000	0.000
420	A	500	VAL	0	0.056	0.034	54.867	0.000	0.000	0.000	0.000	0.000	0.000
421	A	501	ILE	0	-0.026	-0.010	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	502	PHE	0	0.035	0.000	51.029	0.000	0.000	0.000	0.000	0.000	0.000
423	A	503	THR	0	0.011	0.016	49.882	0.000	0.000	0.000	0.000	0.000	0.000
424	A	504	VAL	0	0.014	-0.003	48.238	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	505	PHE	0	-0.047	-0.016	46.485	0.000	0.000	0.000	0.000	0.000	0.000
426	A	506	PHE	0	0.005	-0.021	45.514	0.002	0.002	0.000	0.000	0.000	0.000
427	A	507	LEU	0	-0.026	0.005	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	508	TRP	0	-0.046	-0.014	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	509	PHE	0	-0.020	-0.008	40.430	0.003	0.003	0.000	0.000	0.000	0.000
430	A	510	PRO	0	0.021	0.012	38.100	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	511	SER	0	0.022	0.007	40.517	0.003	0.003	0.000	0.000	0.000	0.000
432	A	512	GLY	0	0.037	0.020	41.795	0.001	0.001	0.000	0.000	0.000	0.000
433	A	513	LEU	0	-0.013	-0.002	42.525	0.002	0.002	0.000	0.000	0.000	0.000
434	A	514	VAL	0	0.012	0.002	44.507	0.001	0.001	0.000	0.000	0.000	0.000
435	A	515	LEU	0	-0.017	-0.006	46.031	0.000	0.000	0.000	0.000	0.000	0.000
436	A	516	TYR	0	0.013	0.004	47.016	0.001	0.001	0.000	0.000	0.000	0.000
437	A	517	TYR	0	0.014	-0.009	47.293	0.001	0.001	0.000	0.000	0.000	0.000
438	A	518	ILE	0	0.037	0.039	49.854	0.000	0.000	0.000	0.000	0.000	0.000
439	A	519	VAL	0	0.025	0.019	51.269	0.000	0.000	0.000	0.000	0.000	0.000
440	A	520	SER	0	-0.018	-0.015	52.716	0.001	0.001	0.000	0.000	0.000	0.000
441	A	521	ASN	0	-0.035	-0.035	54.176	0.001	0.001	0.000	0.000	0.000	0.000
442	A	522	LEU	0	0.048	0.026	55.603	0.000	0.000	0.000	0.000	0.000	0.000
443	A	523	VAL	0	-0.032	-0.001	56.927	0.000	0.000	0.000	0.000	0.000	0.000
444	A	524	THR	0	-0.056	-0.034	59.317	0.001	0.001	0.000	0.000	0.000	0.000
445	A	525	ILE	0	0.034	0.022	60.627	0.000	0.000	0.000	0.000	0.000	0.000
446	A	526	ILE	0	-0.044	-0.024	61.300	0.000	0.000	0.000	0.000	0.000	0.000
447	A	527	GLN	0	-0.086	-0.026	63.320	0.000	0.000	0.000	0.000	0.000	0.000
448	A	528	GLN	0	-0.043	-0.016	64.532	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:56:GLY)