FMO DATABASE

FMODB ID: N1RYQ

Calculation Name: 2W45-A-Xray372

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

Chain ID: A

ChEMBL ID:
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UniProt ID: P03217

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8354010.997239
FMO2-HF: Nuclear repulsion	8173845.533486
FMO2-HF: Total energy	-180165.463754
FMO2-MP2: Total energy	-180685.301387

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.567	-2.922	-0.015	-0.839	-0.792	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	ASP	-1	-0.854	-0.940	3.867	-2.302	-0.657	-0.015	-0.839	-0.792	0.002
4	A	10	PRO	0	-0.001	-0.001	6.370	0.111	0.111	0.000	0.000	0.000	0.000
5	A	11	MET	0	-0.005	-0.003	7.423	0.528	0.528	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.875	-0.938	7.966	-0.506	-0.506	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.943	-0.951	6.263	-0.845	-0.845	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.067	-0.036	9.339	0.235	0.235	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.025	-0.022	12.630	0.170	0.170	0.000	0.000	0.000	0.000
10	A	16	SER	0	-0.029	-0.015	14.485	0.110	0.110	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.039	-0.015	16.125	0.069	0.069	0.000	0.000	0.000	0.000
12	A	18	THR	0	0.052	0.020	17.799	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	19	PHE	0	0.029	0.012	20.996	0.015	0.015	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.014	-0.008	24.541	0.015	0.015	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.963	0.981	18.086	0.230	0.230	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.033	0.024	22.973	0.012	0.012	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.035	-0.021	23.746	0.016	0.016	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.888	0.970	25.279	0.142	0.142	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.008	0.000	22.616	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.026	0.018	23.068	0.005	0.005	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.849	-0.945	22.625	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.016	-0.023	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.880	-0.943	27.887	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.022	-0.015	29.274	0.008	0.008	0.000	0.000	0.000	0.000
25	A	31	PHE	0	-0.015	-0.012	29.621	0.005	0.005	0.000	0.000	0.000	0.000
26	A	32	VAL	0	0.014	-0.005	31.774	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.838	0.942	33.484	0.077	0.077	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.091	-0.045	34.228	0.006	0.006	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.035	-0.016	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.924	-0.949	38.427	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.930	0.953	41.280	0.095	0.095	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.022	0.013	39.302	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	PRO	0	0.067	0.052	34.542	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.062	-0.027	36.295	0.005	0.005	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.003	0.001	30.978	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	42	PRO	0	-0.013	0.020	33.814	0.002	0.002	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.076	0.034	32.148	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	44	MET	0	0.027	0.017	30.171	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.859	0.941	26.816	0.200	0.200	0.000	0.000	0.000	0.000
40	A	46	PHE	0	0.013	-0.012	27.233	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.014	0.013	26.727	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	48	TYR	0	0.000	-0.004	20.423	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.006	0.002	22.586	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	50	TYR	0	0.042	0.024	22.180	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	51	CYS	0	-0.042	-0.031	20.913	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.010	-0.010	17.144	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	53	CYS	0	0.006	0.002	17.353	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.954	0.988	17.828	0.264	0.264	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.083	-0.046	14.178	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.041	0.018	13.805	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	57	GLN	0	0.002	-0.012	14.136	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-1.013	-1.002	10.588	-1.016	-1.016	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.003	0.003	9.484	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.060	-0.037	11.428	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.026	0.035	14.378	0.079	0.079	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.932	-0.986	17.278	-0.350	-0.350	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.032	0.008	19.859	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.014	0.014	21.771	0.036	0.036	0.000	0.000	0.000	0.000
59	A	65	PHE	0	0.000	-0.014	23.563	0.032	0.032	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.015	-0.011	22.113	0.029	0.029	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.827	-0.904	24.819	-0.285	-0.285	0.000	0.000	0.000	0.000
62	A	68	PHE	0	-0.004	-0.002	26.868	0.026	0.026	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.001	0.011	27.349	0.018	0.018	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.021	-0.022	27.541	0.014	0.014	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.107	-0.067	29.610	0.017	0.017	0.000	0.000	0.000	0.000
66	A	72	LEU	0	0.004	-0.014	32.500	0.014	0.014	0.000	0.000	0.000	0.000
67	A	73	VAL	0	-0.097	-0.025	30.747	0.009	0.009	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.029	-0.005	34.060	0.010	0.010	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.939	-0.974	36.268	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	76	ASN	0	-0.091	-0.050	36.704	0.008	0.008	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.848	-0.918	31.701	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.057	-0.023	29.861	0.007	0.007	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.894	0.925	24.826	0.162	0.162	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.872	-0.957	22.314	-0.206	-0.206	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.117	-0.020	23.393	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.058	0.038	25.777	0.014	0.014	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.007	-0.007	27.106	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.063	0.018	25.497	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.948	0.982	28.640	0.099	0.099	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.033	0.020	31.576	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	ILE	0	0.052	0.026	26.805	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.013	0.011	30.945	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	TRP	0	0.026	-0.004	32.645	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.052	0.040	34.626	0.004	0.004	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.037	-0.035	29.432	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	GLN	0	-0.083	-0.047	33.991	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.984	-0.980	37.068	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.018	0.012	35.955	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	THR	0	-0.004	-0.013	38.011	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.817	-0.921	38.174	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.911	-0.981	38.005	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.045	0.035	35.592	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.842	0.925	33.821	0.128	0.128	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.042	-0.024	33.153	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	101	VAL	0	-0.008	0.017	31.767	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.001	0.015	28.756	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	CYS	0	-0.051	-0.022	28.546	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	104	SER	0	0.013	0.008	29.429	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.025	0.026	25.990	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.004	-0.001	24.222	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.841	-0.900	24.914	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.006	-0.023	25.979	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	109	MET	0	0.002	0.015	20.165	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	110	THR	0	-0.066	-0.041	21.153	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.799	0.893	22.555	0.290	0.290	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.005	0.005	22.296	0.019	0.019	0.000	0.000	0.000	0.000
107	A	113	GLN	0	0.034	0.013	17.569	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.031	-0.007	20.519	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-1.008	-0.997	18.982	-0.373	-0.373	0.000	0.000	0.000	0.000
110	A	116	ASN	0	0.031	0.035	16.129	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.077	0.031	12.002	0.081	0.081	0.000	0.000	0.000	0.000
112	A	118	MET	0	-0.040	-0.039	16.089	0.081	0.081	0.000	0.000	0.000	0.000
113	A	119	TRP	0	-0.023	0.015	17.904	0.057	0.057	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.829	-0.923	18.849	-0.288	-0.288	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.038	0.006	15.362	0.049	0.049	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.030	-0.025	19.841	0.046	0.046	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.822	0.913	22.877	0.297	0.297	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.017	0.023	23.338	0.029	0.029	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.026	0.008	25.234	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.030	-0.005	28.035	0.014	0.014	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.021	-0.005	29.913	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.001	-0.026	30.335	0.004	0.004	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.069	0.034	31.985	0.008	0.008	0.000	0.000	0.000	0.000
124	A	130	SER	0	0.021	0.010	31.595	0.009	0.009	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.829	0.932	29.348	0.172	0.172	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.080	0.089	34.633	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.032	0.023	37.628	0.005	0.005	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.025	-0.026	35.355	0.005	0.005	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.021	-0.012	35.746	0.004	0.004	0.000	0.000	0.000	0.000
130	A	136	ILE	0	-0.047	-0.016	37.750	0.004	0.004	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.856	0.943	41.074	0.083	0.083	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.029	-0.034	38.046	0.008	0.008	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.030	0.027	38.470	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.067	0.009	33.904	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.022	0.006	31.426	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.939	0.949	30.424	0.089	0.089	0.000	0.000	0.000	0.000
137	A	143	VAL	0	-0.054	-0.015	29.016	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	144	PHE	0	-0.004	-0.002	27.598	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.904	-0.946	25.904	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	146	PRO	0	-0.012	-0.002	21.815	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.013	-0.004	21.144	0.015	0.015	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.035	-0.008	25.960	0.010	0.010	0.000	0.000	0.000	0.000
143	A	156	GLY	0	0.054	0.036	28.653	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.007	-0.003	31.998	0.009	0.009	0.000	0.000	0.000	0.000
145	A	158	PRO	0	-0.048	-0.024	34.875	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	159	VAL	0	0.022	0.002	29.995	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	160	ALA	0	0.077	0.040	31.021	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.008	0.007	32.019	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	GLY	0	-0.031	-0.027	34.889	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.059	0.011	27.912	0.000	0.000	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.882	0.938	31.452	0.093	0.093	0.000	0.000	0.000	0.000
152	A	165	CYS	0	-0.080	-0.029	33.235	0.005	0.005	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.899	-0.965	31.841	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.775	-0.916	32.197	-0.167	-0.167	0.000	0.000	0.000	0.000
155	A	168	THR	0	0.022	0.016	35.607	0.006	0.006	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.037	-0.026	38.970	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.830	0.947	33.119	0.173	0.173	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.795	-0.887	38.344	-0.125	-0.125	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.073	-0.048	40.673	0.006	0.006	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.001	-0.022	42.101	0.004	0.004	0.000	0.000	0.000	0.000
161	A	174	CYS	0	0.018	0.006	40.352	0.001	0.001	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.992	1.009	42.916	0.095	0.095	0.000	0.000	0.000	0.000
163	A	176	LEU	0	-0.059	-0.039	44.724	0.005	0.005	0.000	0.000	0.000	0.000
164	A	177	ILE	0	-0.110	-0.032	46.644	0.004	0.004	0.000	0.000	0.000	0.000
165	A	178	CYS	0	-0.091	-0.048	45.641	0.002	0.002	0.000	0.000	0.000	0.000
166	A	179	GLY	0	-0.025	0.003	47.527	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.923	-0.977	43.725	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	181	ALA	0	-0.072	-0.011	44.787	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.002	0.011	40.737	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.041	-0.009	38.892	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.019	-0.018	31.977	0.002	0.002	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.864	0.919	32.667	0.160	0.160	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.014	0.011	26.702	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	187	PHE	0	0.027	0.013	29.532	0.008	0.008	0.000	0.000	0.000	0.000
175	A	188	GLY	0	0.044	0.016	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.066	-0.040	25.387	0.034	0.034	0.000	0.000	0.000	0.000
177	A	190	MET	0	-0.005	-0.016	27.382	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.022	0.014	26.713	0.015	0.015	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.095	-0.111	31.031	0.006	0.006	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.067	0.015	33.986	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	THR	0	-0.018	-0.008	34.988	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	ASP	-1	-0.760	-0.835	35.818	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.027	0.022	32.548	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.054	-0.014	31.981	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	198	PHE	0	-0.019	-0.016	32.886	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.038	0.019	31.068	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	200	VAL	0	-0.084	-0.043	31.687	0.012	0.012	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.015	0.032	29.095	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.013	-0.028	31.204	0.017	0.017	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.770	-0.848	32.620	-0.158	-0.158	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.030	-0.033	34.386	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	205	CYS	0	-0.048	-0.002	36.888	0.009	0.009	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.042	0.007	38.954	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	207	ASN	0	-0.078	-0.034	41.831	0.003	0.003	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.020	0.014	37.266	0.000	0.000	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.942	-0.965	39.600	-0.123	-0.123	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.021	0.002	34.925	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.033	-0.016	35.194	0.009	0.009	0.000	0.000	0.000	0.000
199	A	212	GLY	0	0.006	0.012	32.867	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.867	-0.924	28.020	-0.291	-0.291	0.000	0.000	0.000	0.000
201	A	214	PHE	0	-0.033	-0.006	28.925	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.001	0.011	31.681	0.010	0.010	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.023	-0.021	34.289	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	217	PHE	0	0.024	-0.008	34.821	0.007	0.007	0.000	0.000	0.000	0.000
205	A	218	THR	0	0.027	0.024	39.832	0.006	0.006	0.000	0.000	0.000	0.000
206	A	219	ASP	-1	-0.886	-0.963	43.492	-0.099	-0.099	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.890	0.952	46.028	0.100	0.100	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.027	-0.007	41.995	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	222	CYS	0	-0.109	-0.062	42.967	0.007	0.007	0.000	0.000	0.000	0.000
210	A	223	ILE	0	0.063	0.038	39.087	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.040	-0.024	40.003	0.011	0.011	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.834	-0.923	36.461	-0.146	-0.146	0.000	0.000	0.000	0.000
213	A	226	ILE	0	-0.030	-0.028	37.328	0.011	0.011	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.896	0.938	37.188	0.117	0.117	0.000	0.000	0.000	0.000
215	A	228	CYS	0	0.028	0.045	37.920	0.008	0.008	0.000	0.000	0.000	0.000
216	A	229	ARG	1	0.801	0.872	40.065	0.080	0.080	0.000	0.000	0.000	0.000
217	A	230	PHE	0	0.076	0.032	38.899	0.004	0.004	0.000	0.000	0.000	0.000
218	A	231	LYS	1	0.780	0.892	41.637	0.067	0.067	0.000	0.000	0.000	0.000
219	A	232	TYR	0	-0.008	-0.063	44.527	0.003	0.003	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.047	0.010	41.300	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	PHE	0	-0.003	-0.015	45.318	0.003	0.003	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.014	-0.030	47.562	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.884	0.925	49.750	0.048	0.048	0.000	0.000	0.000	0.000
224	A	237	SER	0	-0.007	-0.004	52.161	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.869	-0.940	54.191	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	239	PHE	0	-0.020	-0.019	55.534	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.798	-0.864	50.841	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.020	-0.005	52.272	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.011	-0.004	49.471	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	TYR	0	-0.017	0.013	53.535	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.057	0.022	54.722	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.043	-0.033	56.101	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	TYR	0	0.052	0.044	52.685	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	247	THR	0	0.037	0.014	55.439	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.125	-0.065	57.934	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	LEU	0	0.036	0.023	54.173	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	TYR	0	0.005	0.026	54.034	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.964	0.961	57.758	0.037	0.037	0.000	0.000	0.000	0.000
239	A	252	ARG	1	0.902	0.953	61.480	0.036	0.036	0.000	0.000	0.000	0.000
240	A	253	PRO	0	0.040	0.046	58.350	0.000	0.000	0.000	0.000	0.000	0.000
241	A	254	CYS	0	0.001	0.003	59.991	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	LYS	1	1.053	1.014	59.662	0.046	0.046	0.000	0.000	0.000	0.000
243	A	256	ARG	1	0.968	0.976	59.868	0.037	0.037	0.000	0.000	0.000	0.000
244	A	257	SER	0	-0.053	-0.020	60.057	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	PHE	0	0.053	0.015	51.921	0.001	0.001	0.000	0.000	0.000	0.000
246	A	259	ILE	0	0.001	0.010	56.036	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.922	0.965	57.370	0.038	0.038	0.000	0.000	0.000	0.000
248	A	261	PHE	0	0.015	0.030	49.793	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ILE	0	0.015	0.020	51.056	0.000	0.000	0.000	0.000	0.000	0.000
250	A	263	ASN	0	-0.036	-0.014	52.914	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.038	0.001	53.713	0.002	0.002	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.002	0.009	48.676	0.001	0.001	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.015	-0.005	50.683	0.000	0.000	0.000	0.000	0.000	0.000
254	A	267	ARG	1	0.923	0.965	47.210	0.053	0.053	0.000	0.000	0.000	0.000
255	A	268	PRO	0	0.053	0.030	49.426	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	269	THR	0	-0.022	-0.008	47.548	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.002	0.038	49.291	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	271	GLU	-1	-0.841	-0.931	52.244	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	272	TYR	0	-0.014	-0.010	54.606	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.041	-0.031	55.247	0.001	0.001	0.000	0.000	0.000	0.000
261	A	274	PRO	0	-0.018	0.010	58.591	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	ASP	-1	-0.796	-0.921	60.919	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	276	GLY	0	-0.042	-0.017	61.792	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.854	0.916	60.069	0.040	0.040	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.054	-0.049	54.193	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	PRO	0	-0.034	0.005	52.580	0.001	0.001	0.000	0.000	0.000	0.000
267	A	280	SER	0	-0.006	-0.010	51.462	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.914	-0.984	46.624	-0.068	-0.068	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.086	-0.037	46.705	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.842	-0.921	45.149	-0.072	-0.072	0.000	0.000	0.000	0.000
271	A	284	TYR	0	0.009	-0.012	43.384	0.002	0.002	0.000	0.000	0.000	0.000
272	A	285	LEU	0	-0.002	0.009	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	LEU	0	-0.008	-0.001	49.840	0.003	0.003	0.000	0.000	0.000	0.000
274	A	287	THR	0	0.003	-0.026	53.359	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	GLN	0	0.070	0.025	56.913	0.002	0.002	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.886	-0.920	60.133	-0.043	-0.043	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.781	-0.919	61.937	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.080	-0.038	62.750	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	TRP	0	-0.082	-0.041	55.416	0.001	0.001	0.000	0.000	0.000	0.000
280	A	293	ASN	0	0.040	0.016	60.243	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	LEU	0	-0.035	-0.023	60.621	0.002	0.002	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.839	0.910	60.263	0.037	0.037	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.817	-0.911	61.343	-0.039	-0.039	0.000	0.000	0.000	0.000
284	A	297	VAL	0	-0.082	-0.009	63.277	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	ARG	1	0.963	0.976	55.024	0.045	0.045	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.970	0.975	56.131	0.041	0.041	0.000	0.000	0.000	0.000
287	A	300	ARG	1	0.954	0.990	59.615	0.038	0.038	0.000	0.000	0.000	0.000
288	A	301	LYN	0	-0.014	0.094	56.454	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	LEU	0	0.010	-0.015	58.838	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	GLY	0	0.060	0.015	58.274	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	PRO	0	-0.024	0.015	58.946	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	GLY	0	0.024	0.001	55.790	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	HIS	0	-0.033	-0.021	53.243	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	307	ASP	-1	-0.883	-0.938	54.976	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	308	LEU	0	0.037	0.039	48.676	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	309	VAL	0	0.033	-0.003	50.446	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	310	ALA	0	-0.028	-0.030	52.364	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	ASP	-1	-0.835	-0.898	53.980	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	312	SER	0	-0.038	-0.024	51.029	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	313	LEU	0	-0.022	-0.025	53.090	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	314	ALA	0	-0.071	-0.020	55.289	0.001	0.001	0.000	0.000	0.000	0.000
302	A	315	ALA	0	-0.025	-0.014	53.774	0.000	0.000	0.000	0.000	0.000	0.000
303	A	316	ASN	0	-0.044	-0.033	51.167	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	317	ARG	1	0.933	0.996	54.556	0.050	0.050	0.000	0.000	0.000	0.000
305	A	318	GLY	0	-0.031	-0.023	57.223	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	VAL	0	0.007	0.017	52.484	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.940	-0.978	55.861	-0.058	-0.058	0.000	0.000	0.000	0.000
308	A	321	SER	0	-0.057	-0.036	51.787	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	322	MET	0	-0.048	0.008	52.057	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	LEU	0	-0.007	-0.003	51.473	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	324	TYR	0	0.039	0.004	50.241	0.003	0.003	0.000	0.000	0.000	0.000
312	A	325	VAL	0	-0.037	-0.026	51.023	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	326	MET	0	0.026	0.023	48.040	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	THR	0	0.000	-0.008	51.361	0.002	0.002	0.000	0.000	0.000	0.000
315	A	328	ASP	-1	-0.696	-0.870	51.098	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	329	PRO	0	-0.005	0.045	47.686	0.002	0.002	0.000	0.000	0.000	0.000
317	A	330	SER	0	-0.011	-0.012	50.699	0.002	0.002	0.000	0.000	0.000	0.000
318	A	331	GLU	-1	-1.018	-1.013	52.941	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	332	ASN	0	-0.084	-0.058	53.297	0.001	0.001	0.000	0.000	0.000	0.000
320	A	333	ALA	0	-0.023	-0.004	53.118	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.062	0.022	48.941	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.861	0.947	48.013	0.061	0.061	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.026	0.021	45.286	0.003	0.003	0.000	0.000	0.000	0.000
324	A	337	GLY	0	0.063	0.027	48.102	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	338	ILE	0	-0.032	-0.022	49.258	0.002	0.002	0.000	0.000	0.000	0.000
326	A	339	LYS	1	0.856	0.950	52.368	0.052	0.052	0.000	0.000	0.000	0.000
327	A	340	ASP	-1	-0.873	-0.952	55.044	-0.049	-0.049	0.000	0.000	0.000	0.000
328	A	341	ARG	1	0.974	0.990	54.251	0.063	0.063	0.000	0.000	0.000	0.000
329	A	342	VAL	0	-0.012	-0.004	56.074	0.002	0.002	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.036	0.022	56.194	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	VAL	0	-0.085	-0.047	54.993	0.003	0.003	0.000	0.000	0.000	0.000
332	A	345	ASN	0	0.003	0.008	56.435	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ILE	0	-0.020	-0.003	52.081	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	PHE	0	0.016	0.023	51.804	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	ILE	0	0.059	0.045	45.340	0.001	0.001	0.000	0.000	0.000	0.000
336	A	349	ASN	0	0.058	0.019	48.162	0.003	0.003	0.000	0.000	0.000	0.000
337	A	350	PRO	0	0.030	0.015	47.401	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	351	ARG	1	0.844	0.922	47.742	0.059	0.059	0.000	0.000	0.000	0.000
339	A	352	HIS	0	-0.021	0.014	41.415	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	353	ASN	0	0.058	0.004	37.212	0.000	0.000	0.000	0.000	0.000	0.000
341	A	354	TYR	0	-0.003	-0.030	38.386	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	355	PHE	0	0.011	0.023	41.439	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	356	TYR	0	0.034	0.004	40.652	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	GLN	0	-0.021	0.003	36.338	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	VAL	0	0.058	0.013	38.585	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	359	LEU	0	-0.015	0.004	40.920	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	360	LEU	0	-0.015	0.002	35.535	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	GLN	0	0.010	0.000	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	362	TYR	0	-0.027	-0.016	38.412	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	363	LYS	1	0.840	0.907	39.713	0.125	0.125	0.000	0.000	0.000	0.000
351	A	364	ILE	0	-0.011	-0.011	34.940	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	VAL	0	0.050	0.025	37.216	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	366	GLY	0	0.037	0.015	39.031	0.002	0.002	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.898	-0.936	39.069	-0.124	-0.124	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.006	0.012	33.029	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	369	VAL	0	-0.010	0.042	38.949	0.001	0.001	0.000	0.000	0.000	0.000
357	A	370	ARG	1	0.881	0.928	42.132	0.110	0.110	0.000	0.000	0.000	0.000
358	A	371	HIS	0	-0.052	-0.011	39.919	0.004	0.004	0.000	0.000	0.000	0.000
359	A	372	SER	0	0.032	-0.027	38.993	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	373	GLY	0	-0.015	0.001	40.985	0.001	0.001	0.000	0.000	0.000	0.000
361	A	374	GLY	0	0.052	0.029	43.947	0.004	0.004	0.000	0.000	0.000	0.000
362	A	375	GLY	0	0.023	0.003	45.067	0.004	0.004	0.000	0.000	0.000	0.000
363	A	376	LYS	1	0.800	0.908	48.375	0.100	0.100	0.000	0.000	0.000	0.000
364	A	377	PRO	0	0.121	0.041	51.999	0.001	0.001	0.000	0.000	0.000	0.000
365	A	378	GLY	0	-0.038	-0.006	54.064	0.002	0.002	0.000	0.000	0.000	0.000
366	A	379	ARG	1	0.885	0.929	53.504	0.081	0.081	0.000	0.000	0.000	0.000
367	A	380	ASP	-1	-0.837	-0.920	49.972	-0.092	-0.092	0.000	0.000	0.000	0.000
368	A	381	CYS	0	-0.036	-0.016	46.763	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	SER	0	-0.010	0.006	45.655	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	383	PRO	0	0.007	0.035	42.255	0.003	0.003	0.000	0.000	0.000	0.000
371	A	384	ARG	1	0.948	0.964	45.350	0.092	0.092	0.000	0.000	0.000	0.000
372	A	385	VAL	0	0.045	0.022	42.458	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	386	ASN	0	-0.077	-0.044	43.753	0.011	0.011	0.000	0.000	0.000	0.000
374	A	387	ILE	0	0.031	0.028	42.765	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	388	VAL	0	0.033	0.004	42.187	0.005	0.005	0.000	0.000	0.000	0.000
376	A	389	THR	0	-0.049	-0.006	42.555	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	390	ALA	0	0.016	0.002	41.930	0.004	0.004	0.000	0.000	0.000	0.000
378	A	391	PHE	0	-0.039	-0.031	43.768	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.059	0.019	40.344	0.001	0.001	0.000	0.000	0.000	0.000
380	A	393	ARG	1	0.711	0.834	44.863	0.060	0.060	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.981	0.979	42.663	0.052	0.052	0.000	0.000	0.000	0.000
382	A	395	ARG	1	0.844	0.926	40.267	0.080	0.080	0.000	0.000	0.000	0.000
383	A	396	SER	0	-0.010	0.008	45.377	0.003	0.003	0.000	0.000	0.000	0.000
384	A	397	PRO	0	0.043	0.001	47.916	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	LEU	0	-0.047	-0.030	49.219	0.000	0.000	0.000	0.000	0.000	0.000
386	A	399	ASP	-1	-0.829	-0.877	47.265	-0.054	-0.054	0.000	0.000	0.000	0.000
387	A	400	PRO	0	0.034	0.003	47.711	0.000	0.000	0.000	0.000	0.000	0.000
388	A	401	ALA	0	0.024	0.024	44.151	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	402	THR	0	-0.029	-0.010	43.149	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	403	CYS	0	-0.014	-0.014	43.432	0.004	0.004	0.000	0.000	0.000	0.000
391	A	404	THR	0	0.000	0.027	43.368	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	405	LEU	0	0.015	0.004	41.188	0.004	0.004	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.005	-0.010	45.020	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	407	SER	0	-0.074	-0.064	48.095	0.002	0.002	0.000	0.000	0.000	0.000
395	A	408	ASP	-1	-0.913	-0.977	46.221	-0.083	-0.083	0.000	0.000	0.000	0.000
396	A	409	LEU	0	0.103	0.074	39.495	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	410	LEU	0	-0.032	-0.017	39.508	0.003	0.003	0.000	0.000	0.000	0.000
398	A	411	LEU	0	-0.025	-0.011	39.540	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	412	ASP	-1	-0.730	-0.795	34.155	-0.112	-0.112	0.000	0.000	0.000	0.000
400	A	413	ALA	0	-0.004	-0.010	36.767	0.006	0.006	0.000	0.000	0.000	0.000
401	A	414	SER	0	-0.145	-0.138	34.573	0.004	0.004	0.000	0.000	0.000	0.000
402	A	415	VAL	0	0.014	0.015	35.817	0.000	0.000	0.000	0.000	0.000	0.000
403	A	416	GLU	-1	-0.863	-0.912	37.973	-0.079	-0.079	0.000	0.000	0.000	0.000
404	A	417	ILE	0	0.028	0.003	41.098	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	418	PRO	0	-0.003	0.015	42.934	0.003	0.003	0.000	0.000	0.000	0.000
406	A	419	VAL	0	-0.038	-0.018	45.093	0.003	0.003	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.019	-0.029	47.848	0.003	0.003	0.000	0.000	0.000	0.000
408	A	421	VAL	0	0.055	0.019	44.975	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	422	LEU	0	-0.043	-0.004	47.438	0.003	0.003	0.000	0.000	0.000	0.000
410	A	423	VAL	0	0.016	0.001	46.739	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	424	THR	0	-0.015	-0.028	47.394	0.005	0.005	0.000	0.000	0.000	0.000
412	A	425	PRO	0	0.016	0.017	47.608	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	426	VAL	0	0.000	0.006	45.434	0.003	0.003	0.000	0.000	0.000	0.000
414	A	427	VAL	0	-0.011	-0.013	48.388	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.015	-0.008	44.916	0.002	0.002	0.000	0.000	0.000	0.000
416	A	429	PRO	0	0.025	0.017	49.149	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASP	-1	-0.850	-0.937	49.470	-0.087	-0.087	0.000	0.000	0.000	0.000
418	A	431	SER	0	0.044	0.022	49.734	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	432	VAL	0	0.036	0.024	47.884	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.015	0.000	44.270	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	434	ARG	1	0.986	0.990	45.772	0.084	0.084	0.000	0.000	0.000	0.000
422	A	435	LYS	1	0.964	0.995	46.553	0.067	0.067	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.044	-0.031	42.807	0.000	0.000	0.000	0.000	0.000	0.000
424	A	437	LEU	0	0.002	-0.013	40.250	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	438	SER	0	0.079	0.049	41.682	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	439	THR	0	-0.041	-0.011	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	440	ALA	0	-0.028	-0.023	39.216	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	ALA	0	0.054	0.024	38.618	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	442	GLY	0	0.012	0.016	39.125	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	443	SER	0	-0.029	-0.029	39.050	0.002	0.002	0.000	0.000	0.000	0.000
431	A	444	TRP	0	-0.046	-0.029	31.467	0.004	0.004	0.000	0.000	0.000	0.000
432	A	445	LYS	1	0.884	0.940	36.279	0.096	0.096	0.000	0.000	0.000	0.000
433	A	446	ALA	0	-0.029	0.000	38.142	0.002	0.002	0.000	0.000	0.000	0.000
434	A	447	TYR	0	-0.011	0.000	30.820	0.003	0.003	0.000	0.000	0.000	0.000
435	A	448	ALA	0	-0.014	-0.018	33.697	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	ASP	-1	-0.805	-0.942	34.723	-0.086	-0.086	0.000	0.000	0.000	0.000
437	A	450	ASN	0	-0.132	-0.039	37.331	0.003	0.003	0.000	0.000	0.000	0.000
438	A	451	THR	0	-0.061	-0.019	30.914	0.001	0.001	0.000	0.000	0.000	0.000
439	A	452	PHE	0	-0.090	-0.043	27.873	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	453	ASP	-1	-0.852	-0.924	32.543	-0.087	-0.087	0.000	0.000	0.000	0.000
441	A	454	THR	0	-0.008	-0.007	31.096	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	455	ALA	0	-0.027	-0.012	33.517	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	456	PRO	0	0.003	0.000	32.209	0.004	0.004	0.000	0.000	0.000	0.000
444	A	457	TRP	0	0.005	-0.014	35.267	0.003	0.003	0.000	0.000	0.000	0.000
445	A	458	VAL	0	-0.012	-0.021	37.905	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	459	PRO	0	0.023	0.029	38.262	0.006	0.006	0.000	0.000	0.000	0.000
447	A	460	SER	0	0.119	0.016	41.282	0.001	0.001	0.000	0.000	0.000	0.000
448	A	461	GLY	0	-0.077	-0.013	44.627	0.002	0.002	0.000	0.000	0.000	0.000
449	A	462	LEU	0	-0.032	-0.037	39.684	0.000	0.000	0.000	0.000	0.000	0.000
450	A	463	PHE	0	-0.063	-0.007	43.355	0.002	0.002	0.000	0.000	0.000	0.000
451	A	464	ALA	0	-0.029	-0.028	46.007	0.000	0.000	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.908	-0.963	48.145	-0.059	-0.059	0.000	0.000	0.000	0.000
453	A	466	ASP	-1	-1.045	-0.987	51.801	-0.061	-0.061	0.000	0.000	0.000	0.000

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Graph

Overview

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Manual

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