FMO DATABASE

FMODB ID: 2274R

Calculation Name: 3SQI-A-Xray318

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: 3SQI

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6CPM4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6984633.089236
FMO2-HF: Nuclear repulsion	6825850.741244
FMO2-HF: Total energy	-158782.347992
FMO2-MP2: Total energy	-159250.18099

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:1:MET )

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

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.
-3.844	1.276	6.54	-3.587	-8.072	-0.002

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.024

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	3	LYS	1	0.919	0.947	1.869	-2.375	-0.386	3.021	-1.592	-3.417	-0.001
4	A	4	LEU	0	0.032	0.026	2.132	-1.853	-0.083	3.474	-1.837	-3.407	-0.001
5	A	5	ASP	-1	-0.845	-0.921	3.661	-0.080	0.346	0.015	-0.042	-0.399	0.000
6	A	6	SER	0	-0.131	-0.061	5.848	0.600	0.600	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.083	0.021	5.877	0.259	0.259	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.002	-0.001	6.487	0.187	0.187	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.881	0.945	10.411	0.688	0.688	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.991	-0.991	12.842	-0.570	-0.570	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.023	0.013	12.473	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.017	0.008	15.448	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.059	0.015	16.317	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.957	0.976	16.086	0.091	0.091	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.050	0.006	16.360	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.043	0.053	12.280	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.048	-0.030	11.866	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.047	0.033	13.434	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.060	0.045	10.663	0.079	0.079	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.981	0.998	8.678	0.224	0.224	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.092	-0.062	10.123	0.148	0.148	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.032	0.006	12.106	0.081	0.081	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.031	0.008	4.189	-0.672	-0.529	0.000	-0.014	-0.129	0.000
24	A	24	HIS	0	0.009	0.007	9.712	0.063	0.063	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.901	0.956	10.689	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.009	-0.003	9.773	0.043	0.043	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.042	0.004	6.831	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.937	-0.974	10.249	1.106	1.106	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.058	-0.009	13.098	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.033	0.005	10.047	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.881	0.951	9.638	-1.452	-1.452	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.063	-0.042	14.448	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.066	-0.018	16.354	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.018	0.012	16.600	0.056	0.056	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.801	-0.869	14.640	0.353	0.353	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.083	-0.061	10.270	0.064	0.064	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.007	-0.030	12.442	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.048	0.030	10.349	0.044	0.044	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.071	-0.046	10.677	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.972	-1.027	7.134	1.551	1.551	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.026	0.010	3.778	-0.339	0.354	0.030	-0.097	-0.626	0.000
42	A	42	LYN	0	0.084	0.042	6.148	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	0.011	8.681	0.044	0.044	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.048	0.012	7.910	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.067	-0.023	8.468	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.061	0.029	11.437	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.026	-0.005	15.130	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.973	0.985	17.917	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.077	0.032	14.534	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.042	0.027	13.553	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.025	0.007	16.222	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.918	0.977	19.217	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.023	-0.011	16.404	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.011	-0.009	18.008	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.023	0.011	20.351	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.104	-0.041	21.079	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.825	0.921	19.507	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.833	-0.909	23.139	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.903	-0.961	21.762	0.083	0.083	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.061	-0.037	18.920	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.007	-0.002	22.032	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.928	0.950	24.661	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.962	-0.970	24.154	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.049	0.020	21.417	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.033	0.018	20.267	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.040	0.034	18.928	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.006	-0.007	15.606	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.064	-0.031	15.598	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.863	-0.932	16.499	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.029	-0.022	13.154	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.041	-0.013	11.030	-0.134	-0.134	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.003	-0.004	12.445	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.025	-0.011	8.136	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.021	-0.017	6.793	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.051	0.009	8.817	-0.162	-0.162	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.904	0.973	10.590	0.369	0.369	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.097	-0.020	9.219	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.062	-0.038	4.587	-0.539	-0.440	0.000	-0.005	-0.094	0.000
79	A	79	ASP	-1	-0.979	-0.983	8.005	-0.544	-0.544	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.003	-0.008	9.816	0.031	0.031	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.882	-0.926	13.090	-0.373	-0.373	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.000	-0.005	16.756	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.028	-0.029	18.818	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.845	-0.921	16.113	-0.274	-0.274	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.048	0.031	15.630	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.074	-0.031	17.369	0.030	0.030	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.012	0.012	20.249	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.027	-0.002	15.250	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.022	-0.011	19.426	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.033	-0.023	20.667	0.029	0.029	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.882	0.959	21.473	0.090	0.090	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.019	-0.013	17.131	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.038	0.008	21.806	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.017	0.012	24.724	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.004	-0.002	22.077	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.017	0.003	23.859	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.929	0.986	26.321	0.074	0.074	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.077	-0.041	28.507	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.042	-0.037	24.872	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.930	-0.956	29.431	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.045	-0.010	31.316	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.757	-0.858	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.008	-0.039	36.110	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.066	-0.050	40.031	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.028	-0.002	42.216	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.020	-0.004	41.402	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.055	0.030	44.223	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.030	0.009	45.596	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.027	-0.007	46.945	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.005	0.001	45.402	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.017	0.008	48.263	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.942	0.985	51.035	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.009	0.012	51.835	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.037	-0.053	50.830	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.002	0.049	53.186	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.009	-0.034	56.165	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.068	-0.033	54.520	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.057	-0.034	53.033	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.020	0.010	58.319	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.022	-0.001	61.688	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.037	-0.022	64.311	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.040	-0.023	62.617	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.860	-0.928	65.948	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.063	-0.034	65.995	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.091	-0.023	62.654	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.085	0.037	66.435	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.091	-0.059	64.039	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.969	0.985	64.906	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.039	-0.025	61.825	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.010	-0.010	57.901	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LYS	1	1.026	1.032	62.959	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.043	-0.007	62.978	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	CYS	0	0.097	0.054	61.484	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.027	0.003	59.195	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.965	-0.993	58.418	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.902	0.966	57.686	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.046	0.020	55.241	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.882	0.975	54.021	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.023	-0.018	52.797	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.011	0.017	51.655	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.025	0.023	48.493	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.804	-0.913	48.141	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.013	-0.020	47.012	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.006	-0.009	46.252	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TRP	0	0.000	0.019	41.769	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.807	0.941	40.722	0.034	0.034	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.034	-0.030	41.437	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.015	-0.007	40.610	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.023	0.015	37.750	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.014	-0.002	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.039	0.023	37.611	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.006	-0.008	39.463	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.015	-0.026	41.293	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.930	-0.957	43.077	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.781	-0.911	38.807	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.758	0.876	42.012	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.151	-0.077	44.246	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.004	0.003	41.168	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.021	0.013	42.087	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.049	0.013	43.785	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.020	-0.018	44.849	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.825	0.918	45.989	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.889	-0.941	41.194	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.136	-0.061	41.205	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.043	0.021	37.142	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.095	-0.040	40.573	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.008	0.031	36.620	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.000	-0.026	39.918	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.746	-0.854	36.048	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.932	-0.975	39.450	0.029	0.029	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-1.023	-0.986	35.344	0.065	0.065	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.060	-0.063	34.024	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.047	-0.012	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.790	0.880	32.694	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.036	-0.031	38.952	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.017	-0.001	40.335	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.054	-0.022	41.155	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.023	0.018	36.479	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.021	-0.026	37.238	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.027	0.009	33.527	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.005	0.001	33.874	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.957	0.960	35.392	0.042	0.042	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.002	0.018	35.041	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.054	0.054	31.274	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.010	-0.024	34.303	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.016	34.395	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.051	-0.017	37.023	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.061	0.018	38.093	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.049	-0.012	41.257	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.071	-0.015	43.983	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.038	-0.003	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.015	45.374	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.038	-0.040	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.075	0.029	49.295	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.046	0.032	51.074	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	0.030	47.845	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.107	0.035	46.836	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.094	0.038	44.217	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.068	0.013	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.038	0.006	47.771	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.026	-0.027	50.335	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.062	-0.025	47.085	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.022	0.033	51.232	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.040	0.009	53.131	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.027	-0.022	53.162	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.016	-0.018	50.253	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.016	0.004	55.506	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.049	-0.045	58.506	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.800	0.927	52.378	0.011	0.011	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.010	0.014	54.188	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.876	0.956	59.651	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.017	0.007	62.037	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.079	-0.031	63.967	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.976	0.971	66.827	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LYN	0	-0.016	-0.024	70.021	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.050	0.001	69.252	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.024	-0.028	65.873	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.934	0.968	66.704	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.081	0.058	63.073	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.927	-0.995	59.617	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.029	0.002	62.009	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.031	-0.017	57.150	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.033	0.008	58.101	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.027	-0.015	56.698	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.042	-0.007	52.727	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.009	0.018	53.259	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.044	-0.012	54.647	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.006	0.019	54.390	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.831	-0.937	50.603	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	HIS	0	-0.022	-0.002	47.336	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.010	0.002	49.612	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.002	0.029	49.385	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.107	0.049	46.004	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.007	0.002	49.441	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.885	0.962	52.474	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.012	0.001	55.396	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.930	0.941	57.397	0.016	0.016	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.004	0.004	58.248	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.014	-0.001	57.487	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.864	-0.921	54.393	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.012	0.033	52.807	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.060	0.021	48.447	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.074	-0.042	52.247	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.894	0.941	52.820	0.023	0.023	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.810	-0.908	50.075	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.020	-0.005	52.496	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.021	-0.007	55.429	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.067	0.049	50.808	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.016	-0.009	53.438	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.040	-0.021	54.281	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.037	-0.007	55.985	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.047	0.021	49.104	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.014	0.015	54.818	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.074	-0.061	56.488	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.063	0.032	54.891	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.026	0.008	49.870	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.914	0.957	55.978	0.019	0.019	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.050	-0.046	59.371	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	CYS	0	0.003	0.013	56.324	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.067	-0.036	57.684	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.016	0.001	52.237	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.016	0.012	51.282	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.041	0.000	51.263	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.002	-0.002	47.389	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.905	0.960	48.128	0.033	0.033	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.984	0.976	41.043	0.055	0.055	0.000	0.000	0.000	0.000
267	A	267	HIS	0	0.049	0.035	43.646	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.032	0.001	43.587	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.045	-0.022	45.662	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.002	0.009	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.033	0.015	35.782	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.052	-0.020	38.737	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.088	0.030	33.903	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.953	-0.958	34.533	-0.059	-0.059	0.000	0.000	0.000	0.000
275	A	275	TRP	0	-0.089	-0.054	35.892	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.033	0.025	32.612	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.026	-0.021	31.611	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.040	0.029	30.874	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.065	-0.026	26.176	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.898	-0.950	27.393	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.031	-0.031	24.380	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.026	0.023	26.652	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	NME	0	0.017	0.013	26.187	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	ACE	0	-0.024	-0.034	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	GLU	-1	-0.984	-1.008	32.873	0.027	0.027	0.000	0.000	0.000	0.000
286	A	294	SER	0	-0.012	0.002	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	295	ASP	-1	-0.859	-0.921	27.719	0.059	0.059	0.000	0.000	0.000	0.000
288	A	296	SER	0	0.036	0.019	28.631	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	297	GLU	-1	-0.933	-0.963	24.891	0.100	0.100	0.000	0.000	0.000	0.000
290	A	298	ASN	0	-0.044	-0.046	25.874	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	299	THR	0	-0.053	-0.027	29.127	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	ILE	0	0.049	0.032	32.171	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	GLY	0	0.013	0.008	28.404	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	ILE	0	-0.104	-0.045	26.889	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	303	PRO	0	0.050	0.032	24.835	0.006	0.006	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.704	-0.867	27.496	0.024	0.024	0.000	0.000	0.000	0.000
297	A	305	PHE	0	0.001	-0.009	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	306	TYR	0	0.000	-0.014	25.825	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	307	ILE	0	0.007	0.014	30.847	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	308	GLU	-1	-0.891	-0.947	33.469	0.028	0.028	0.000	0.000	0.000	0.000
301	A	309	LYS	1	0.833	0.933	32.710	0.007	0.007	0.000	0.000	0.000	0.000
302	A	310	MET	0	-0.056	-0.032	32.547	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	311	ASN	0	-0.066	-0.054	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	312	ARG	1	0.831	0.936	37.938	0.008	0.008	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.031	-0.009	38.941	0.001	0.001	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.953	0.976	35.656	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.055	0.024	34.709	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	GLN	0	-0.055	-0.025	38.584	0.004	0.004	0.000	0.000	0.000	0.000
309	A	317	PRO	0	0.091	0.058	41.535	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	318	CYS	0	-0.019	-0.007	42.940	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	PRO	0	-0.011	0.016	45.810	0.001	0.001	0.000	0.000	0.000	0.000
312	A	320	GLN	0	0.069	0.018	48.253	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	321	VAL	0	-0.041	-0.005	51.670	0.000	0.000	0.000	0.000	0.000	0.000
314	A	322	HIS	0	0.001	-0.015	55.021	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.031	-0.005	58.058	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	324	HIS	0	0.021	0.008	55.987	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	LEU	0	-0.052	-0.017	58.348	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	PHE	0	-0.036	-0.031	54.916	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	327	PRO	0	0.000	-0.002	56.792	0.001	0.001	0.000	0.000	0.000	0.000
320	A	328	THR	0	0.022	0.011	56.272	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	ASP	-1	-0.958	-0.970	56.740	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	LEU	0	-0.024	-0.016	53.813	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	PRO	0	-0.018	-0.007	51.690	0.001	0.001	0.000	0.000	0.000	0.000
324	A	332	PRO	0	0.037	0.003	48.569	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	ASP	-1	-0.883	-0.927	46.491	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	334	ILE	0	-0.024	-0.032	46.732	0.000	0.000	0.000	0.000	0.000	0.000
327	A	335	GLN	0	-0.052	0.000	49.153	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.133	0.061	45.646	0.000	0.000	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.010	0.007	45.468	0.001	0.001	0.000	0.000	0.000	0.000
330	A	338	PHE	0	-0.026	-0.033	47.474	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	ASP	-1	-0.834	-0.914	49.402	0.009	0.009	0.000	0.000	0.000	0.000
332	A	340	LEU	0	0.020	0.016	44.574	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	LEU	0	-0.053	-0.040	48.317	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	ASN	0	0.003	-0.010	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	343	SER	0	0.096	0.044	49.823	0.000	0.000	0.000	0.000	0.000	0.000
336	A	344	VAL	0	-0.017	0.051	47.923	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.052	-0.028	50.942	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.026	-0.020	54.363	0.000	0.000	0.000	0.000	0.000	0.000
339	A	347	THR	0	-0.049	-0.076	51.485	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.017	-0.020	52.325	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.043	-0.013	54.970	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	PRO	0	0.051	0.016	57.987	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.010	0.019	55.417	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	LEU	0	-0.009	-0.005	58.135	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	353	TYR	0	-0.019	-0.022	59.735	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	ARG	1	0.957	0.984	62.072	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	355	VAL	0	-0.017	0.002	59.543	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	PHE	0	-0.040	-0.018	59.098	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	PRO	0	0.071	0.039	63.948	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.061	-0.039	66.537	0.000	0.000	0.000	0.000	0.000	0.000
351	A	359	HIS	0	0.040	0.024	59.843	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.804	-0.922	63.906	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	361	ILE	0	-0.008	-0.009	59.647	0.000	0.000	0.000	0.000	0.000	0.000
354	A	362	PHE	0	-0.007	0.011	62.039	0.001	0.001	0.000	0.000	0.000	0.000
355	A	363	LEU	0	-0.061	-0.042	66.214	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	ASP	-1	-0.790	-0.881	66.135	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	PRO	0	-0.012	-0.027	68.224	0.001	0.001	0.000	0.000	0.000	0.000
358	A	366	SER	0	0.019	0.013	66.154	0.001	0.001	0.000	0.000	0.000	0.000
359	A	367	LEU	0	-0.006	-0.012	62.841	0.001	0.001	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.898	0.968	66.778	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	369	THR	0	-0.038	-0.002	68.230	0.001	0.001	0.000	0.000	0.000	0.000
362	A	370	PRO	0	0.045	0.015	70.163	0.000	0.000	0.000	0.000	0.000	0.000
363	A	371	GLN	0	0.039	0.015	67.046	0.001	0.001	0.000	0.000	0.000	0.000
364	A	372	ASN	0	0.019	0.003	64.756	0.001	0.001	0.000	0.000	0.000	0.000
365	A	373	ILE	0	0.048	0.025	65.829	0.000	0.000	0.000	0.000	0.000	0.000
366	A	374	ALA	0	0.012	-0.007	67.463	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	PHE	0	-0.057	-0.018	59.627	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	LEU	0	-0.054	-0.015	62.445	0.000	0.000	0.000	0.000	0.000	0.000
369	A	377	THR	0	-0.059	-0.032	64.209	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	GLY	0	-0.002	0.016	64.225	0.000	0.000	0.000	0.000	0.000	0.000
371	A	379	THR	0	-0.043	-0.034	59.456	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.017	-0.002	59.169	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	PRO	0	-0.045	0.000	54.479	0.001	0.001	0.000	0.000	0.000	0.000
374	A	382	LEU	0	0.032	-0.001	51.991	0.001	0.001	0.000	0.000	0.000	0.000
375	A	383	ASP	-1	-0.855	-0.923	55.643	0.012	0.012	0.000	0.000	0.000	0.000
376	A	384	ILE	0	0.024	0.022	57.359	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	385	GLU	-1	-0.924	-0.952	58.870	0.007	0.007	0.000	0.000	0.000	0.000
378	A	386	SER	0	-0.090	-0.083	53.774	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	-0.051	-0.044	52.212	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	388	GLU	-1	-0.781	-0.902	56.096	0.004	0.004	0.000	0.000	0.000	0.000
381	A	389	HIS	0	0.013	0.002	54.252	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	390	LEU	0	-0.028	-0.008	53.072	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	391	LEU	0	0.044	-0.019	55.253	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.038	-0.007	58.313	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	393	GLN	0	-0.036	-0.025	52.811	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	394	LEU	0	-0.059	-0.026	57.891	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	395	ILE	0	-0.042	-0.024	60.404	0.000	0.000	0.000	0.000	0.000	0.000
388	A	396	ASP	-1	-0.753	-0.831	63.301	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	397	LYS	1	0.916	0.975	65.090	0.003	0.003	0.000	0.000	0.000	0.000
390	A	398	THR	0	0.055	0.016	65.505	0.000	0.000	0.000	0.000	0.000	0.000
391	A	399	GLY	0	-0.004	-0.012	67.980	0.000	0.000	0.000	0.000	0.000	0.000
392	A	400	THR	0	-0.032	-0.011	66.535	0.000	0.000	0.000	0.000	0.000	0.000
393	A	401	VAL	0	-0.017	-0.011	66.935	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	SER	0	-0.032	-0.034	64.754	0.001	0.001	0.000	0.000	0.000	0.000
395	A	403	NME	0	0.021	0.047	61.373	-0.001	-0.001	0.000	0.000	0.000	0.000

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