FMO DATABASE

FMODB ID: 3915L

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	OptH
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	-8855713.245063
FMO2-HF: Nuclear repulsion	8671652.197326
FMO2-HF: Total energy	-184061.047737
FMO2-MP2: Total energy	-184590.858599

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.
-8.016	-3.085	6.379	-2.559	-8.749	-0.023

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 : -0.076 / q_NPA : -0.042

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	-0.896	-0.937	3.446	-4.569	-2.760	0.021	-0.829	-1.000	-0.001
4	A	4	SER	0	-0.057	-0.093	5.822	0.755	0.755	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.064	0.039	9.162	0.000	0.000	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.027	-0.006	12.100	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.055	-0.043	7.225	0.139	0.139	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.921	-0.951	8.363	-0.822	-0.822	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.070	-0.022	10.505	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.000	0.004	6.555	0.122	0.122	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.038	-0.062	9.842	0.102	0.102	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.016	0.007	13.184	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.038	-0.027	16.612	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.018	0.006	19.231	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.009	-0.014	22.687	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.022	0.029	23.841	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.875	0.943	21.428	0.067	0.067	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.017	0.018	14.710	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.890	0.941	17.598	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.830	-0.882	14.358	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.038	-0.077	17.595	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.060	-0.025	13.749	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.000	15.511	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.024	-0.011	11.465	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.052	-0.021	10.654	0.064	0.064	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.029	0.010	6.179	0.069	0.069	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.090	-0.038	8.709	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.879	-0.950	5.726	1.540	1.540	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.012	0.014	6.110	-0.361	-0.361	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.025	-0.021	6.658	0.832	0.832	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.087	0.060	7.768	-0.381	-0.381	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.033	-0.021	9.320	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.005	-0.013	12.128	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.020	-0.012	8.477	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.008	0.017	11.452	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.054	-0.033	6.581	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.029	-0.012	2.626	-1.102	-0.463	0.557	-0.216	-0.980	-0.002
38	A	38	ILE	0	-0.020	-0.011	2.613	1.665	2.986	0.436	-0.480	-1.277	-0.002
39	A	39	ALA	0	0.037	0.003	2.844	-4.947	-2.821	4.252	-3.090	-3.288	-0.016
40	A	40	LYS	1	0.899	0.951	2.357	-1.905	-2.925	1.114	2.065	-2.159	-0.002
41	A	41	VAL	0	0.042	0.029	4.933	-0.571	-0.515	-0.001	-0.009	-0.045	0.000
42	A	42	PRO	0	0.046	0.023	8.721	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.079	-0.046	11.512	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.019	0.028	13.789	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.008	0.008	17.070	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.905	-0.965	20.214	0.079	0.079	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.880	-0.953	23.111	0.065	0.065	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.767	-0.820	19.002	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.030	-0.031	21.779	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.005	-0.005	23.865	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	0.015	24.642	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.025	-0.018	23.847	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.008	-0.003	25.673	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.920	-0.957	29.172	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.028	-0.013	27.269	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.027	0.011	28.957	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.017	-0.014	30.136	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.070	-0.036	32.149	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.042	-0.006	31.164	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.004	0.004	33.226	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.890	0.957	35.778	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.012	0.005	38.879	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.029	-0.030	41.772	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.016	-0.005	41.568	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.015	0.016	40.246	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.031	0.013	34.461	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.022	0.004	38.594	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.046	0.012	39.012	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.815	-0.910	38.885	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.060	-0.017	35.129	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.864	0.919	34.258	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.862	0.932	33.836	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.901	0.960	32.555	0.070	0.070	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.065	0.029	29.893	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.027	-0.002	29.342	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.941	-0.983	29.849	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.788	-0.890	28.039	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.004	-0.003	24.480	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.747	0.833	25.471	0.041	0.041	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.879	-0.914	27.091	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.087	0.037	23.806	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.047	-0.019	20.977	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.922	0.954	22.270	0.032	0.032	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.957	-0.962	23.237	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.085	-0.054	18.011	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.930	0.958	18.500	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.968	-0.984	17.692	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.697	-0.812	11.524	-0.683	-0.683	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.000	0.005	13.670	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.025	0.004	15.071	0.051	0.051	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.780	0.878	8.546	0.997	0.997	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.022	-0.002	9.574	0.086	0.086	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.011	0.007	11.386	0.152	0.152	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.085	-0.045	13.545	0.106	0.106	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.040	-0.030	8.350	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.745	-0.857	9.600	0.729	0.729	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.001	0.001	10.865	0.040	0.040	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.005	-0.002	14.190	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.831	0.913	15.255	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.059	0.032	16.669	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.003	0.018	15.758	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.985	0.978	17.854	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.796	-0.888	21.174	0.149	0.149	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.005	0.000	17.464	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.015	-0.006	18.669	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.009	0.000	20.998	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.771	-0.874	20.727	0.142	0.142	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.015	0.009	19.467	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.866	-0.935	22.486	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.109	-0.062	25.929	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.024	0.005	23.818	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.016	0.010	25.813	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.003	-0.003	27.251	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.015	0.008	28.382	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.030	0.014	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.866	-0.931	30.451	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.007	0.010	32.955	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.031	0.006	33.114	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.025	0.025	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.848	0.919	35.890	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.049	-0.027	38.339	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.029	0.037	36.539	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.013	-0.023	39.414	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.047	-0.012	41.972	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.052	-0.015	38.651	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.906	-0.941	43.146	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.084	-0.046	46.013	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.025	0.012	48.608	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.062	-0.041	51.889	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.045	0.001	55.371	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.020	-0.005	57.371	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.901	-0.951	59.925	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.914	0.947	61.701	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.021	0.023	62.108	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.942	0.943	63.041	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.860	-0.912	65.864	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.088	-0.028	61.643	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.030	-0.021	58.919	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.016	-0.017	57.146	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.001	-0.001	52.035	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.007	0.017	49.122	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.004	-0.019	46.969	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.051	0.023	43.065	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.862	0.929	42.568	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.075	0.038	37.145	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.021	-0.010	35.806	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.007	-0.007	36.466	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	0.011	30.346	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.001	0.001	30.728	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.019	0.015	27.573	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.038	-0.020	25.181	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.019	-0.016	23.323	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.029	0.011	20.676	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.020	-0.009	21.343	0.025	0.025	0.000	0.000	0.000	0.000
155	A	155	TRP	0	0.056	0.023	17.404	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.005	-0.017	18.857	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.077	-0.041	21.058	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.001	0.009	16.437	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.047	0.017	18.280	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.019	-0.015	20.391	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.047	-0.025	23.346	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.017	0.010	20.995	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.015	0.019	23.941	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.920	0.995	25.736	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.813	0.908	26.704	-0.102	-0.102	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.003	-0.002	24.411	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.027	-0.039	27.913	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.051	0.016	30.228	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.006	0.003	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.021	0.010	27.698	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.014	0.015	32.038	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.020	0.020	34.956	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.075	-0.040	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.114	-0.039	32.900	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.000	0.022	30.228	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.004	0.006	27.149	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.014	-0.006	24.225	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.013	-0.018	20.497	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.884	0.953	18.594	-0.247	-0.247	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.011	0.016	16.210	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.010	-0.002	17.547	0.014	0.014	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.025	-0.024	13.031	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.891	-0.955	12.253	0.626	0.626	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.023	-0.011	12.774	0.066	0.066	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.000	0.003	10.705	-0.113	-0.113	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.032	0.009	7.363	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.002	-0.022	10.959	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.042	-0.006	14.049	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.005	-0.005	10.257	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.030	0.024	12.640	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.008	-0.013	14.006	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.015	-0.006	16.728	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.020	-0.005	14.453	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.041	-0.023	16.581	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.030	-0.020	19.246	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.870	-0.931	19.313	-0.191	-0.191	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.868	0.944	18.202	0.289	0.289	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.011	-0.009	22.967	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.944	-0.956	26.024	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.048	-0.018	25.069	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.050	-0.029	28.234	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.855	-0.928	27.310	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.005	-0.003	26.892	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.070	-0.023	28.108	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.011	0.012	23.047	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.017	-0.018	22.477	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.026	0.019	15.342	0.021	0.021	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.007	-0.008	18.924	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.008	-0.025	13.088	0.024	0.024	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.087	0.041	14.481	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.938	0.975	15.528	-0.266	-0.266	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.041	0.010	17.752	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.027	-0.020	20.653	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.023	0.021	20.434	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.040	0.021	18.771	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.006	-0.002	22.628	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.909	0.963	25.280	-0.105	-0.105	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.032	0.022	25.806	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.011	-0.011	25.000	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.034	-0.007	28.706	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.870	-0.949	31.028	0.074	0.074	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.007	0.012	31.118	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.913	0.935	33.150	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.864	-0.922	34.084	0.020	0.020	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.057	-0.021	30.264	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.022	0.001	33.547	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.034	-0.002	33.896	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.007	-0.003	29.713	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.017	0.022	29.792	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.003	-0.002	25.476	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.041	0.017	26.428	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.001	-0.009	25.721	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.035	0.017	26.146	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.087	0.021	27.793	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.997	-0.979	28.321	0.171	0.171	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.020	0.003	25.135	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.071	0.033	28.596	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.903	0.943	31.138	-0.126	-0.126	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.843	0.930	28.821	-0.136	-0.136	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.043	0.022	28.405	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.021	0.016	31.972	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.041	-0.020	35.215	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.865	-0.940	31.431	0.106	0.106	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.055	-0.044	33.212	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.004	0.000	35.868	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.955	-0.974	39.136	0.050	0.050	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.077	-0.047	36.037	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.058	-0.020	40.143	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.837	0.947	33.041	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.953	0.993	37.594	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.035	-0.031	33.487	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.014	0.028	33.404	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.076	-0.051	32.127	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.863	-0.930	30.314	0.098	0.098	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.058	-0.038	30.148	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.074	0.041	31.108	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.011	0.002	32.061	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.018	0.016	33.666	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.026	0.031	35.059	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.009	0.036	36.770	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.005	-0.022	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.005	-0.013	39.980	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.008	-0.009	42.826	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.017	-0.007	45.511	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.889	-0.963	49.165	0.047	0.047	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.828	-0.901	51.623	0.042	0.042	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.028	-0.016	46.939	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.864	-0.928	46.415	0.045	0.045	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.012	-0.025	45.318	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.914	43.214	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.055	0.040	41.629	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.030	0.023	40.607	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.027	-0.013	39.440	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.878	-0.940	37.334	0.065	0.065	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.075	-0.070	35.928	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.028	-0.013	35.174	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.026	-0.006	31.995	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.005	0.005	31.235	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.055	-0.017	30.468	0.014	0.014	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.884	0.960	29.819	-0.145	-0.145	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.007	-0.006	27.388	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.990	1.019	25.406	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	-0.022	22.072	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.016	0.010	22.842	0.026	0.026	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.027	-0.013	23.917	0.008	0.008	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.104	-0.038	19.945	0.021	0.021	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.016	-0.009	24.214	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	CYS	0	-0.007	0.003	26.900	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.051	-0.032	29.768	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.063	0.018	28.778	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.004	0.003	31.294	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.033	-0.029	33.034	0.020	0.020	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.803	0.912	34.778	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.003	0.012	36.005	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.005	0.015	40.015	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	-0.001	43.200	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.059	0.042	45.781	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.851	-0.949	49.508	0.058	0.058	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.846	0.931	51.249	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.012	-0.005	48.125	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.024	0.026	46.465	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.850	-0.923	45.684	0.068	0.068	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.068	-0.045	46.095	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.003	-0.004	40.566	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.066	0.023	41.485	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.046	-0.017	40.924	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.923	0.969	41.293	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.001	0.005	37.029	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.009	0.000	36.683	0.006	0.006	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-1.018	-1.008	36.967	0.069	0.069	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.806	0.888	35.171	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.031	0.013	31.916	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.034	-0.019	31.910	0.014	0.014	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.875	0.949	32.698	-0.070	-0.070	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.024	0.009	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.043	-0.024	25.389	0.010	0.010	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.011	-0.016	21.946	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.015	-0.018	19.925	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.866	-0.950	13.564	0.553	0.553	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.053	0.032	15.622	-0.055	-0.055	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.035	-0.021	11.776	-0.086	-0.086	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.066	-0.022	15.242	-0.071	-0.071	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.879	-0.941	18.350	0.057	0.057	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.039	-0.025	21.764	0.016	0.016	0.000	0.000	0.000	0.000
325	A	325	ILE	0	-0.085	-0.013	19.995	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.861	-0.924	22.672	0.117	0.117	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.039	-0.028	22.503	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.026	0.017	18.484	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.089	-0.019	15.229	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.040	-0.013	18.480	-0.025	-0.025	0.000	0.000	0.000	0.000
331	A	331	ILE	0	0.027	0.017	15.434	0.054	0.054	0.000	0.000	0.000	0.000
332	A	332	ASN	0	0.021	-0.013	15.898	0.046	0.046	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.929	0.950	17.743	-0.420	-0.420	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.027	0.001	19.730	-0.049	-0.049	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.053	0.024	21.283	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.050	0.005	21.462	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.849	-0.927	23.404	0.300	0.300	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.877	0.960	25.596	-0.223	-0.223	0.000	0.000	0.000	0.000
339	A	339	VAL	0	0.033	0.029	25.780	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.945	0.981	26.987	-0.274	-0.274	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.834	0.899	29.255	-0.197	-0.197	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.020	0.009	31.503	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.009	0.014	31.691	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.068	-0.060	33.451	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.810	-0.908	35.390	0.119	0.119	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.048	0.008	37.000	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.079	-0.039	36.466	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.886	-0.937	38.678	0.127	0.127	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.815	0.918	40.590	-0.117	-0.117	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.011	0.004	43.191	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.027	-0.001	40.265	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.029	-0.033	41.852	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.020	-0.013	35.517	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.041	-0.010	39.128	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.029	0.004	35.490	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.074	0.054	32.336	0.006	0.006	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.933	0.966	27.896	-0.200	-0.200	0.000	0.000	0.000	0.000
358	A	358	GLN	0	0.076	0.028	32.734	0.007	0.007	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.058	0.018	31.062	0.012	0.012	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.035	-0.023	30.269	0.015	0.015	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.974	-0.990	30.873	0.160	0.160	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.113	-0.033	26.438	0.009	0.009	0.000	0.000	0.000	0.000
363	A	363	GLY	0	-0.006	-0.007	23.877	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.954	-0.970	19.903	0.435	0.435	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.022	0.017	18.510	0.047	0.047	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.020	-0.001	15.641	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	367	PHE	0	-0.013	-0.010	16.140	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.011	-0.010	21.056	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.000	-0.003	24.492	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	370	PRO	0	0.047	0.034	26.892	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.031	-0.028	29.383	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.018	-0.010	32.414	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.013	-0.001	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	GLN	0	0.007	-0.011	38.438	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.022	0.024	42.060	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.018	-0.005	39.417	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.820	-0.927	42.729	0.085	0.085	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.965	0.957	42.977	-0.076	-0.076	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.957	-0.967	43.340	0.088	0.088	0.000	0.000	0.000	0.000
380	A	380	MET	0	-0.100	-0.008	39.585	0.007	0.007	0.000	0.000	0.000	0.000
381	A	381	CYS	0	0.031	0.010	35.316	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	CYS	0	-0.044	-0.022	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	TYR	0	0.003	0.016	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.018	-0.018	38.268	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.857	-0.925	32.677	0.166	0.166	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.867	-0.937	30.079	0.157	0.157	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.081	-0.074	29.421	0.007	0.007	0.000	0.000	0.000	0.000
388	A	388	PHE	0	-0.075	-0.038	24.425	0.018	0.018	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.100	0.034	25.401	0.026	0.026	0.000	0.000	0.000	0.000
390	A	390	PRO	0	-0.029	0.013	25.153	-0.023	-0.023	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.017	-0.006	27.967	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.003	-0.014	31.339	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	393	PRO	0	0.010	-0.003	34.459	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	394	MET	0	-0.029	-0.009	37.534	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.021	0.023	41.023	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.006	-0.010	43.984	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.012	0.004	46.959	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.849	0.925	49.994	-0.052	-0.052	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.023	-0.014	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.722	-0.839	52.213	0.045	0.045	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.881	-0.958	51.792	0.046	0.046	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.841	-0.921	50.883	0.060	0.060	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.014	0.003	46.627	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.017	0.002	47.230	0.003	0.003	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.933	-0.966	47.764	0.058	0.058	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.044	-0.014	46.369	0.003	0.003	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.013	0.001	43.485	0.005	0.005	0.000	0.000	0.000	0.000
408	A	408	ASN	0	-0.005	-0.027	42.951	0.007	0.007	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.947	-0.960	44.916	0.082	0.082	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.024	-0.014	39.075	0.006	0.006	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.870	-0.945	37.520	0.105	0.105	0.000	0.000	0.000	0.000
412	A	412	PHE	0	-0.033	-0.029	34.781	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.069	0.005	38.320	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.012	0.024	32.139	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.008	0.002	35.152	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	416	SER	0	0.000	-0.009	36.980	0.002	0.002	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.082	-0.029	34.282	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	418	VAL	0	0.013	0.025	40.884	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	PHE	0	0.004	0.005	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.062	-0.059	45.594	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	ALA	0	-0.006	0.010	49.316	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	ASP	-1	-0.878	-0.925	51.837	0.034	0.034	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.021	-0.005	52.117	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.913	-0.962	53.071	0.029	0.029	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.897	0.937	51.871	-0.042	-0.042	0.000	0.000	0.000	0.000
426	A	426	ALA	0	-0.027	-0.022	48.784	0.002	0.002	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.051	-0.018	49.261	0.001	0.001	0.000	0.000	0.000	0.000
428	A	428	ARG	1	0.809	0.890	51.201	-0.038	-0.038	0.000	0.000	0.000	0.000
429	A	429	VAL	0	0.008	0.001	46.986	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.005	0.001	46.377	0.002	0.002	0.000	0.000	0.000	0.000
431	A	431	ALA	0	-0.043	-0.015	47.354	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	GLY	0	-0.017	0.003	49.825	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.010	0.005	43.693	0.003	0.003	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.871	0.932	44.863	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	435	PHE	0	-0.007	-0.021	38.896	0.006	0.006	0.000	0.000	0.000	0.000
436	A	436	GLY	0	-0.045	-0.004	39.498	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	437	HIS	0	-0.037	-0.013	36.986	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.019	0.003	39.390	0.004	0.004	0.000	0.000	0.000	0.000
439	A	439	GLY	0	-0.030	-0.005	40.108	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	440	TRP	0	0.047	0.003	40.869	0.001	0.001	0.000	0.000	0.000	0.000
441	A	441	ASN	0	-0.035	-0.027	43.762	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	THR	0	0.015	0.016	38.653	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.058	0.019	36.610	0.002	0.002	0.000	0.000	0.000	0.000
444	A	444	THR	0	-0.027	-0.003	34.213	0.008	0.008	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.030	0.007	32.324	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	PRO	0	-0.017	-0.012	31.355	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	447	THR	0	-0.025	-0.032	32.652	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	PRO	0	0.016	0.008	31.649	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.839	-0.909	34.159	0.021	0.021	0.000	0.000	0.000	0.000
450	A	450	ALA	0	-0.057	-0.034	37.198	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.021	0.019	37.196	0.003	0.003	0.000	0.000	0.000	0.000
452	A	452	PHE	0	-0.016	-0.014	32.002	0.002	0.002	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.062	0.013	35.468	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	GLY	0	-0.007	0.001	36.503	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.055	-0.008	38.058	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.863	0.932	40.122	-0.073	-0.073	0.000	0.000	0.000	0.000
457	A	457	ALA	0	0.005	0.009	37.917	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	458	SER	0	-0.039	-0.036	35.610	0.005	0.005	0.000	0.000	0.000	0.000
459	A	459	GLY	0	-0.034	-0.013	35.012	0.005	0.005	0.000	0.000	0.000	0.000
460	A	460	ILE	0	-0.032	-0.005	36.154	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.077	0.049	36.577	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.788	0.904	36.993	-0.057	-0.057	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.744	-0.864	30.650	0.078	0.078	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.033	0.011	34.627	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.009	-0.009	35.418	0.001	0.001	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.009	-0.005	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	467	GLU	-1	-0.860	-0.953	40.397	0.031	0.031	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.015	0.021	36.505	0.002	0.002	0.000	0.000	0.000	0.000
469	A	469	LEU	0	-0.038	-0.036	36.312	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	PHE	0	-0.074	-0.039	37.876	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	471	GLU	-1	-0.894	-0.934	35.673	0.056	0.056	0.000	0.000	0.000	0.000
472	A	472	PHE	0	-0.037	-0.043	31.097	0.002	0.002	0.000	0.000	0.000	0.000
473	A	473	VAL	0	0.037	0.016	36.411	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	474	GLU	-1	-0.915	-0.964	39.883	0.034	0.034	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.025	-0.008	42.871	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	476	GLN	0	0.030	0.023	46.186	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	THR	0	0.007	0.000	48.760	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	478	VAL	0	-0.038	-0.028	51.765	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	PRO	0	0.006	0.017	54.483	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	480	ARG	1	0.934	0.964	58.236	0.002	0.002	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.052	0.023	60.188	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:1:MET)