FMO DATABASE

FMODB ID: LZK29

Calculation Name: 3RH9-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: 3RH9

Chain ID: A

ChEMBL ID:
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UniProt ID: A1U6U7

Base Structure: X-ray

Registration Date: 2023-09-20

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	481
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8857416.485189
FMO2-HF: Nuclear repulsion	8673352.802606
FMO2-HF: Total energy	-184063.682583
FMO2-MP2: Total energy	-184593.442151

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.
-8.809	-4.518	6.27	-1.89	-8.673	-0.017

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 : -0.033 / q_NPA : -0.011

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	GLU	-1	-0.902	-0.941	3.451	-4.394	-2.077	0.023	-1.130	-1.210	0.001
4	A	4	SER	0	-0.031	-0.066	5.847	0.618	0.618	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.037	0.031	9.186	0.082	0.082	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.013	-0.007	12.104	0.125	0.125	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.056	-0.044	7.071	0.157	0.157	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.931	-0.950	8.304	-0.592	-0.592	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.074	-0.029	10.501	0.139	0.139	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	0.006	6.327	0.074	0.074	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.031	-0.067	9.689	0.162	0.162	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.028	0.012	13.011	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.026	-0.013	16.417	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.016	0.003	19.055	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.037	0.008	22.515	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.015	0.029	23.681	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.768	0.883	21.317	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.001	0.005	14.271	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.841	0.915	17.439	-0.191	-0.191	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.825	-0.878	14.420	0.489	0.489	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.045	-0.049	17.877	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.036	-0.014	14.086	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.001	15.786	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.016	-0.008	11.777	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.048	-0.021	10.900	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.014	0.008	6.414	0.137	0.137	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.083	-0.040	9.019	-0.173	-0.173	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.816	-0.900	5.755	2.556	2.556	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.019	0.022	6.126	-0.516	-0.516	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.031	-0.027	6.497	0.829	0.829	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.094	0.059	7.804	-0.144	-0.144	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.036	-0.022	9.418	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.015	-0.006	12.172	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.025	-0.027	8.714	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.004	0.013	11.507	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.044	-0.020	6.748	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.034	-0.010	2.698	-1.165	-0.448	0.322	-0.171	-0.869	-0.001
38	A	38	ILE	0	-0.020	-0.008	2.729	0.797	2.096	0.366	-0.407	-1.259	-0.001
39	A	39	ALA	0	0.051	0.009	2.903	-4.156	-2.475	5.200	-3.289	-3.592	-0.014
40	A	40	LYS	1	0.816	0.888	2.844	-2.674	-4.448	0.360	3.118	-1.705	-0.002
41	A	41	VAL	0	0.042	0.027	5.266	-0.672	-0.621	-0.001	-0.011	-0.038	0.000
42	A	42	PRO	0	0.047	0.028	8.898	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.067	-0.043	11.837	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.023	0.021	14.109	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.006	0.005	17.428	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.830	-0.914	20.559	0.186	0.186	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.864	-0.943	23.390	0.231	0.231	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.751	-0.848	19.359	0.264	0.264	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.021	-0.021	22.066	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.007	-0.010	24.149	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.005	0.017	24.929	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.016	-0.012	23.554	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.012	-0.004	25.462	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.930	-0.959	28.950	0.096	0.096	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.025	-0.013	27.020	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.024	0.006	28.748	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.017	-0.048	29.932	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.073	-0.024	32.054	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.045	-0.012	30.967	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.006	0.011	33.048	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.898	0.963	35.580	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.010	0.004	38.692	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.000	-0.018	41.570	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.065	-0.033	41.534	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.033	0.032	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.032	0.008	34.193	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.014	0.001	38.427	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.036	0.017	38.851	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.801	-0.903	38.719	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.053	-0.021	34.872	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.876	0.933	34.090	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.837	0.914	33.669	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.822	0.891	32.041	0.080	0.080	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.074	0.028	29.666	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.021	0.007	29.193	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.866	-0.929	29.692	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.750	-0.851	27.956	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.004	0.000	24.425	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.652	0.792	25.326	0.070	0.070	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.777	-0.889	26.956	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.079	0.041	23.691	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.044	-0.029	20.861	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.831	0.910	22.151	0.092	0.092	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.969	-0.971	23.104	-0.226	-0.226	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.092	-0.045	18.016	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.863	0.909	18.397	0.199	0.199	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.925	-0.955	17.889	-0.429	-0.429	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.686	-0.794	11.776	-1.186	-1.186	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.004	0.007	13.566	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.034	0.010	14.907	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.765	0.844	8.314	1.756	1.756	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.018	-0.005	9.470	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.018	0.005	11.384	0.145	0.145	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.070	-0.038	13.849	0.075	0.075	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.034	-0.024	8.450	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.739	-0.847	9.592	0.536	0.536	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.022	-0.007	11.018	0.077	0.077	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.008	0.003	14.328	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.825	0.898	15.369	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.055	0.034	16.779	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.004	0.006	16.165	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.971	0.978	17.948	0.206	0.206	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.758	-0.857	21.503	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.005	-0.004	17.534	0.017	0.017	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.005	-0.004	19.169	0.053	0.053	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.001	0.010	21.121	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.787	-0.892	21.072	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.011	0.001	19.326	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.831	-0.906	22.311	-0.152	-0.152	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.109	-0.082	25.869	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.014	0.000	23.655	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.028	0.014	25.610	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.007	0.005	27.076	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.006	0.004	28.168	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.041	0.018	25.124	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.803	-0.872	30.261	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.002	0.015	32.783	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.019	-0.003	32.956	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.022	0.020	33.917	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.817	0.892	35.714	0.058	0.058	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.049	-0.033	38.139	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.021	0.039	36.328	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.006	-0.020	39.216	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.041	-0.010	41.712	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.047	-0.011	38.406	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.906	-0.945	42.928	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.067	-0.036	45.807	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.023	0.020	48.394	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.071	-0.048	51.672	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.035	0.007	55.008	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.026	-0.007	57.141	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.872	-0.939	59.733	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.859	0.928	61.118	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.030	0.023	61.999	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.930	0.947	62.388	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.868	-0.920	65.626	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.069	-0.014	61.397	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.029	-0.020	58.791	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.022	-0.027	57.114	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.017	0.007	51.848	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.002	0.016	48.892	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.021	-0.008	46.866	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.042	0.010	42.820	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.832	0.925	42.353	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.088	0.035	36.900	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.044	-0.016	35.505	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.001	-0.002	36.228	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	0.002	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.011	-0.003	30.485	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.025	0.013	27.337	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.027	-0.013	24.938	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.020	-0.015	23.114	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.029	0.012	20.406	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.029	-0.010	21.230	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	TRP	0	0.064	0.019	17.452	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.005	-0.010	19.025	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.040	-0.024	21.230	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.001	0.011	16.305	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.028	0.011	18.456	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.002	0.001	20.155	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.040	-0.023	23.180	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.008	0.006	20.531	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.021	0.019	23.685	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.847	0.951	25.504	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.792	0.889	26.229	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.004	0.001	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.031	-0.028	27.680	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.049	0.016	30.010	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.019	0.012	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.013	0.005	27.509	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.008	0.011	31.829	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.024	0.017	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.081	-0.043	34.745	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.126	-0.042	32.899	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.010	0.028	30.016	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.012	-0.002	26.755	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.012	-0.005	23.949	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.026	-0.021	20.566	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.880	0.942	17.752	-0.384	-0.384	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.030	0.028	16.111	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.013	0.006	17.503	0.043	0.043	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.030	-0.029	13.168	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.874	-0.952	12.307	0.656	0.656	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.047	-0.030	12.740	0.012	0.012	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.003	0.013	10.817	-0.113	-0.113	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.038	0.009	6.903	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.007	-0.029	10.703	-0.198	-0.198	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.029	-0.008	13.817	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.003	-0.004	10.043	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.035	0.023	12.408	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.001	-0.012	13.842	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.020	0.000	16.536	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.006	-0.003	14.228	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.032	-0.021	16.463	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.036	-0.019	19.135	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.845	-0.900	19.066	-0.117	-0.117	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.823	0.907	17.486	0.238	0.238	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.020	-0.013	22.896	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.952	-0.962	25.929	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.038	-0.007	25.029	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.039	-0.024	28.110	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.806	-0.905	27.038	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.012	0.004	26.730	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.066	-0.021	27.934	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.003	0.007	23.188	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.014	-0.021	22.267	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.019	0.022	15.113	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.012	-0.008	18.838	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.005	-0.024	12.916	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.076	0.037	14.726	0.028	0.028	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.917	0.966	15.777	-0.427	-0.427	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.051	0.016	17.948	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.028	-0.026	20.816	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.027	0.022	20.731	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.052	0.032	18.800	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.005	-0.003	22.883	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.795	0.887	25.491	-0.203	-0.203	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.027	0.017	26.091	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.000	-0.014	25.371	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.046	-0.015	28.966	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.819	-0.907	31.258	0.149	0.149	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.012	0.015	30.757	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.950	0.965	33.445	-0.085	-0.085	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.848	-0.916	34.002	0.071	0.071	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.028	-0.008	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.030	0.008	33.522	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.012	0.003	33.796	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.001	0.000	29.606	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.013	0.021	29.629	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.012	-0.001	25.472	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.020	0.010	26.290	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.014	-0.001	25.605	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.031	0.018	26.094	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.092	0.022	27.788	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.989	-0.972	27.828	0.188	0.188	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.018	-0.003	25.218	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.067	0.033	28.653	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.794	0.864	31.210	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.791	0.886	29.404	-0.175	-0.175	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.036	0.021	28.320	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.008	0.019	32.107	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.037	-0.021	35.387	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.833	-0.902	31.204	0.155	0.155	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.041	-0.038	33.342	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.011	0.010	36.060	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.951	-0.970	39.324	0.080	0.080	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.093	-0.062	36.314	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.060	-0.021	40.376	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.805	0.916	33.364	-0.108	-0.108	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.872	0.947	37.705	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.033	-0.026	33.481	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.012	0.025	33.154	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.059	-0.044	32.124	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.822	-0.908	29.918	0.052	0.052	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.050	-0.036	30.030	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.079	0.044	31.060	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.007	0.005	31.960	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.000	0.009	33.819	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.044	0.033	35.208	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.017	0.024	36.919	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.008	-0.020	37.263	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.018	-0.017	40.116	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.008	-0.010	42.865	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.043	0.005	45.637	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.835	-0.926	49.285	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.804	-0.858	51.740	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.031	-0.015	47.061	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.861	-0.936	46.864	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.002	-0.023	45.462	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.782	-0.859	43.277	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.044	0.039	41.731	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.027	0.021	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.015	-0.006	39.556	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.855	-0.918	37.401	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.067	-0.059	36.038	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.023	-0.009	35.340	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.025	-0.013	32.230	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.009	0.008	31.361	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.048	-0.026	30.593	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.822	0.923	30.275	-0.044	-0.044	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.027	0.000	27.516	0.012	0.012	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.944	0.980	25.690	0.039	0.039	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.005	-0.015	22.205	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.023	0.005	22.973	0.026	0.026	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.024	-0.007	24.033	0.014	0.014	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.112	-0.041	19.932	0.042	0.042	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.010	-0.027	24.365	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	CYS	0	-0.005	0.015	27.053	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.017	-0.005	29.923	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.063	0.017	28.922	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.020	0.016	31.436	0.006	0.006	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.041	-0.032	33.279	0.008	0.008	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.810	0.913	34.911	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.002	0.007	35.962	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.013	0.018	40.139	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	-0.002	43.360	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.068	0.042	45.898	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.805	-0.902	49.618	0.016	0.016	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.773	0.886	51.357	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.037	-0.019	47.938	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.032	0.029	46.568	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.834	-0.919	45.779	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.060	-0.038	46.179	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.010	-0.004	41.038	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.076	0.032	41.574	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.055	-0.021	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.873	0.931	41.366	0.012	0.012	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.013	0.013	37.240	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.016	0.007	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.878	-0.924	37.031	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.750	0.832	35.209	0.022	0.022	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.039	0.010	32.284	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.085	-0.050	31.972	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.803	0.910	32.741	0.037	0.037	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.045	0.003	27.963	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.029	-0.014	25.452	0.004	0.004	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.003	-0.012	21.808	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.008	-0.005	19.960	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.834	-0.937	13.786	-0.356	-0.356	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.061	0.033	15.691	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.032	-0.020	11.832	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.107	-0.037	15.292	-0.078	-0.078	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.885	-0.955	18.074	-0.199	-0.199	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.058	-0.032	21.559	0.011	0.011	0.000	0.000	0.000	0.000
325	A	325	ILE	0	-0.065	-0.012	19.994	0.024	0.024	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.869	-0.925	22.724	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.038	-0.024	22.617	0.011	0.011	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.040	0.023	18.569	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.099	-0.027	15.366	0.015	0.015	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.045	-0.011	18.564	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	331	ILE	0	0.029	0.014	15.303	0.029	0.029	0.000	0.000	0.000	0.000
332	A	332	ASN	0	0.025	-0.003	15.979	0.044	0.044	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.928	0.937	17.496	-0.319	-0.319	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.021	0.006	19.460	-0.043	-0.043	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.051	0.019	21.074	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.050	0.011	21.476	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.806	-0.898	23.274	0.204	0.204	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.839	0.941	25.321	-0.157	-0.157	0.000	0.000	0.000	0.000
339	A	339	VAL	0	0.029	0.029	25.850	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.860	0.939	25.395	-0.179	-0.179	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.842	0.883	29.122	-0.140	-0.140	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.016	0.004	31.243	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.001	0.017	31.731	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.066	-0.062	33.300	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.789	-0.888	35.151	0.075	0.075	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.058	0.005	36.927	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.073	-0.036	36.415	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.887	-0.931	38.394	0.074	0.074	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.766	0.884	40.073	-0.073	-0.073	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.014	0.000	43.158	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.030	-0.003	40.353	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.045	-0.038	41.927	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.024	-0.013	35.372	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.030	-0.008	39.223	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.026	0.006	35.476	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.071	0.050	32.388	0.005	0.005	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.839	0.916	29.154	-0.031	-0.031	0.000	0.000	0.000	0.000
358	A	358	GLN	0	0.063	0.016	32.779	0.010	0.010	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.054	0.020	31.075	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.036	-0.019	30.284	0.008	0.008	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.883	-0.936	30.894	0.040	0.040	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.091	-0.033	26.435	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.003	0.001	23.895	0.007	0.007	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.949	-0.969	20.063	0.153	0.153	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.015	0.013	18.533	0.032	0.032	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.032	-0.007	15.622	0.017	0.017	0.000	0.000	0.000	0.000
367	A	367	PHE	0	-0.002	-0.011	16.218	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	368	PHE	0	0.007	-0.004	21.113	0.004	0.004	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.009	-0.002	24.561	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	370	PRO	0	0.037	0.032	26.746	0.010	0.010	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.039	-0.030	29.461	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.025	-0.016	32.492	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.002	0.003	36.026	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	GLN	0	0.007	-0.005	38.525	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.012	0.021	42.152	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.001	-0.015	39.546	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.815	-0.923	42.835	0.046	0.046	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.871	0.909	43.027	-0.049	-0.049	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.926	-0.956	43.151	0.062	0.062	0.000	0.000	0.000	0.000
380	A	380	MET	0	-0.076	0.021	39.523	0.005	0.005	0.000	0.000	0.000	0.000
381	A	381	CYS	0	0.010	-0.013	35.099	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	CYS	0	-0.048	-0.014	34.844	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.015	-0.013	35.814	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.046	-0.033	38.082	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.856	-0.905	32.104	0.127	0.127	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.849	-0.927	30.153	0.100	0.100	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.044	-0.058	29.579	0.010	0.010	0.000	0.000	0.000	0.000
388	A	388	PHE	0	-0.084	-0.037	24.263	0.012	0.012	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.102	0.035	25.527	0.017	0.017	0.000	0.000	0.000	0.000
390	A	390	PRO	0	-0.034	0.011	25.255	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.019	-0.004	28.071	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.003	-0.009	31.441	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	PRO	0	0.014	0.007	34.686	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	MET	0	-0.028	-0.011	37.642	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.008	0.017	41.133	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.001	-0.011	44.099	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.014	0.003	47.129	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.791	0.877	50.117	-0.018	-0.018	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.073	-0.061	53.553	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.750	-0.855	52.359	0.012	0.012	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.861	-0.949	51.936	0.018	0.018	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.760	-0.859	51.265	0.024	0.024	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.011	0.000	46.763	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.014	0.000	47.373	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.916	-0.957	47.914	0.033	0.033	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.031	-0.008	46.542	0.003	0.003	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.023	0.008	43.630	0.004	0.004	0.000	0.000	0.000	0.000
408	A	408	ASN	0	-0.030	-0.033	43.102	0.005	0.005	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.828	-0.870	44.992	0.055	0.055	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.024	-0.028	39.186	0.005	0.005	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.803	-0.871	37.284	0.091	0.091	0.000	0.000	0.000	0.000
412	A	412	PHE	0	-0.014	-0.016	34.469	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.083	0.017	38.365	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.006	0.017	32.455	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.012	0.007	35.279	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.008	-0.007	37.141	0.003	0.003	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.054	-0.031	34.375	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	418	VAL	0	0.019	0.023	41.030	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.013	0.007	40.191	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.048	-0.072	45.727	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	ALA	0	0.003	0.016	49.448	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	ASP	-1	-0.878	-0.926	51.966	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.023	-0.002	52.253	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.909	-0.959	53.220	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.822	0.900	51.919	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	426	ALA	0	-0.029	-0.029	48.997	0.002	0.002	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.039	-0.013	49.413	0.001	0.001	0.000	0.000	0.000	0.000
428	A	428	ARG	1	0.822	0.896	51.360	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	429	VAL	0	0.000	0.002	46.928	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.012	0.006	46.543	0.003	0.003	0.000	0.000	0.000	0.000
431	A	431	ALA	0	-0.025	-0.004	47.517	0.002	0.002	0.000	0.000	0.000	0.000
432	A	432	GLY	0	-0.001	0.002	49.990	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.010	0.004	43.847	0.004	0.004	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.840	0.917	45.167	-0.030	-0.030	0.000	0.000	0.000	0.000
435	A	435	PHE	0	-0.002	-0.031	38.964	0.006	0.006	0.000	0.000	0.000	0.000
436	A	436	GLY	0	-0.036	0.001	39.635	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	437	HIS	0	-0.039	-0.016	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.003	-0.007	39.556	0.003	0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	-0.012	0.007	40.255	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	440	TRP	0	0.027	-0.003	41.020	0.002	0.002	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.051	-0.039	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	THR	0	0.024	0.014	38.926	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.054	0.016	36.747	0.005	0.005	0.000	0.000	0.000	0.000
444	A	444	THR	0	-0.037	0.002	34.357	0.002	0.002	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.049	0.015	32.478	0.006	0.006	0.000	0.000	0.000	0.000
446	A	446	PRO	0	0.002	-0.001	31.316	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	447	THR	0	-0.024	-0.019	32.739	-0.008	-0.008	0.000	0.000	0.000	0.000
448	A	448	PRO	0	0.021	0.018	31.352	0.006	0.006	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.847	-0.914	33.938	-0.029	-0.029	0.000	0.000	0.000	0.000
450	A	450	ALA	0	-0.059	-0.035	36.966	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.024	0.021	36.977	0.002	0.002	0.000	0.000	0.000	0.000
452	A	452	PHE	0	-0.001	-0.011	32.292	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.059	0.013	35.431	0.004	0.004	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.001	0.004	36.457	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.048	0.000	38.114	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.835	0.916	40.083	-0.046	-0.046	0.000	0.000	0.000	0.000
457	A	457	ALA	0	0.020	0.020	37.975	0.001	0.001	0.000	0.000	0.000	0.000
458	A	458	SER	0	-0.046	-0.043	35.486	0.005	0.005	0.000	0.000	0.000	0.000
459	A	459	GLY	0	-0.038	-0.017	34.893	0.003	0.003	0.000	0.000	0.000	0.000
460	A	460	ILE	0	-0.036	-0.007	36.036	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.088	0.058	36.449	0.003	0.003	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.746	0.872	36.718	-0.040	-0.040	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.779	-0.882	30.326	0.060	0.060	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.047	0.019	34.366	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.019	-0.005	35.175	0.004	0.004	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.012	-0.010	38.218	0.001	0.001	0.000	0.000	0.000	0.000
467	A	467	GLU	-1	-0.857	-0.948	40.041	0.014	0.014	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.020	0.022	36.255	0.004	0.004	0.000	0.000	0.000	0.000
469	A	469	LEU	0	-0.046	-0.035	36.063	0.003	0.003	0.000	0.000	0.000	0.000
470	A	470	PHE	0	-0.075	-0.045	37.639	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	GLU	-1	-0.830	-0.901	35.341	0.051	0.051	0.000	0.000	0.000	0.000
472	A	472	PHE	0	-0.013	-0.026	30.772	0.006	0.006	0.000	0.000	0.000	0.000
473	A	473	VAL	0	0.033	0.011	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	GLU	-1	-0.850	-0.925	39.636	0.048	0.048	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.028	-0.012	42.620	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	476	GLN	0	0.038	0.020	45.937	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	THR	0	-0.008	-0.008	48.517	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	478	VAL	0	-0.039	-0.026	51.458	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	PRO	0	0.005	0.022	54.251	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	480	ARG	1	0.940	0.962	58.003	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.061	0.027	59.966	-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)