FMO DATABASE

FMODB ID: KG673

Calculation Name: 5GO4-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: 5GO4

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8IWA4

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6800702.260979
FMO2-HF: Nuclear repulsion	6635651.157884
FMO2-HF: Total energy	-165051.103095
FMO2-MP2: Total energy	-165530.62996

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
0.608	2.362	-0.021	-0.848	-0.886	0.002

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.008

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	6	SER	0	0.028	0.010	3.662	-0.598	1.156	-0.021	-0.848	-0.886	0.002
4	A	7	PRO	0	0.075	0.029	6.183	-0.061	-0.061	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.049	0.030	7.857	0.082	0.082	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.819	0.892	7.909	0.900	0.900	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.034	0.023	9.697	0.024	0.024	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.059	0.015	11.008	0.066	0.066	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.044	-0.011	12.825	0.028	0.028	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.037	-0.026	10.152	0.038	0.038	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.048	0.033	14.148	0.041	0.041	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.780	0.876	16.614	0.222	0.222	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.957	0.969	15.793	0.328	0.328	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.003	0.001	17.899	0.019	0.019	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.006	-0.001	19.676	0.019	0.019	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.021	-0.014	21.939	0.017	0.017	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.015	0.016	22.119	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.025	0.014	23.062	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	PHE	0	-0.022	-0.037	25.835	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.892	-0.932	26.429	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.022	-0.019	25.721	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.051	-0.021	29.694	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.009	0.010	31.895	0.007	0.007	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.946	-0.950	32.143	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.021	0.002	33.886	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.001	-0.007	35.643	0.005	0.005	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.070	-0.055	37.072	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.953	-0.968	38.330	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.007	-0.016	39.847	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.011	-0.007	41.686	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.014	-0.006	42.216	0.003	0.003	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.019	0.001	44.481	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.037	0.023	45.462	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.896	-0.947	47.655	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.045	-0.031	49.170	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.044	-0.050	49.431	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	TYR	0	-0.052	-0.015	51.793	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.894	0.944	53.345	0.032	0.032	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.059	-0.023	55.030	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.006	0.003	56.880	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.921	-0.951	59.740	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.141	-0.069	54.377	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.824	-0.935	58.455	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.844	0.927	57.259	0.018	0.018	0.000	0.000	0.000	0.000
45	A	48	ILE	0	-0.021	0.007	52.233	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.034	0.020	50.733	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.040	-0.024	51.746	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.908	-0.957	51.691	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.878	-0.937	50.576	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.845	-0.928	47.886	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.027	-0.016	46.900	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.018	-0.013	47.012	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.878	-0.944	44.450	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.043	-0.011	40.759	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.015	-0.002	41.882	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.038	0.016	42.283	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.126	-0.082	38.322	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.981	1.000	37.569	0.050	0.050	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.867	-0.928	37.507	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.896	0.936	36.749	0.038	0.038	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.002	0.001	32.368	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.012	0.017	32.599	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.001	0.003	33.334	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.057	-0.039	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.051	0.024	28.811	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.802	-0.860	28.263	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.014	0.000	28.698	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.030	-0.013	24.275	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.041	-0.022	24.289	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.837	0.873	24.614	0.083	0.083	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.837	0.944	22.768	0.092	0.092	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.031	-0.008	20.455	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.018	0.004	14.439	0.026	0.026	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.901	0.963	19.841	0.063	0.063	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.009	0.013	19.826	0.012	0.012	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.018	0.011	22.053	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.014	-0.009	20.272	0.010	0.010	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.023	0.004	26.106	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.081	0.040	28.727	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	ARG	1	1.011	1.031	31.175	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.066	0.034	31.900	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.050	-0.023	32.151	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.006	-0.009	29.412	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.029	0.007	27.849	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.917	0.971	25.631	0.023	0.023	0.000	0.000	0.000	0.000
86	A	89	SER	0	0.021	0.007	25.061	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.071	-0.044	24.973	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.044	0.026	20.463	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.039	0.006	20.350	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.005	-0.003	20.578	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.024	-0.013	18.903	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.014	0.034	16.235	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.005	0.003	16.072	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.019	-0.014	12.501	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.819	-0.900	18.282	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.853	0.934	22.056	0.057	0.057	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.015	0.015	23.381	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.024	0.005	26.056	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.013	0.003	28.106	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.021	-0.010	30.873	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.029	-0.022	32.534	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.009	0.013	35.434	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.049	0.015	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.009	0.019	39.106	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.084	0.021	33.790	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.093	-0.045	34.599	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ASN	0	0.041	0.025	36.113	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.077	-0.018	35.962	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.030	0.015	31.473	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.005	-0.008	29.850	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.009	0.014	27.589	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.016	-0.010	23.654	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.855	-0.934	23.450	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.016	0.006	22.378	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.021	-0.021	23.326	0.009	0.009	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.825	-0.927	23.484	-0.202	-0.202	0.000	0.000	0.000	0.000
117	A	120	GLY	0	-0.043	-0.004	25.003	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.865	-0.935	25.766	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.844	0.914	27.388	0.101	0.101	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.033	0.016	28.362	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.081	-0.050	29.669	0.006	0.006	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.004	0.006	31.493	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.024	0.000	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	THR	0	0.029	0.016	35.322	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.868	-0.944	37.477	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.005	0.001	39.138	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.007	-0.002	40.786	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.877	-0.948	38.909	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-1.053	-0.998	39.322	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.917	0.956	33.722	0.081	0.081	0.000	0.000	0.000	0.000
131	A	134	LYS	1	1.006	1.008	36.982	0.057	0.057	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.003	-0.008	34.617	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.067	-0.032	31.864	0.006	0.006	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.961	0.973	32.069	0.063	0.063	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.007	0.000	30.315	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.114	0.063	28.577	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.035	-0.018	30.650	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.031	0.013	33.981	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.026	0.029	30.096	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.013	-0.007	33.766	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	HIS	0	0.010	0.005	35.071	0.003	0.003	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.033	-0.024	36.943	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.044	0.021	33.491	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.057	-0.031	37.950	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.041	-0.042	40.203	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.845	-0.907	40.779	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.866	0.923	42.307	0.029	0.029	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.888	-0.931	44.545	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.052	-0.023	38.088	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.939	0.959	41.781	0.027	0.027	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.002	-0.014	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	GLY	0	-0.040	-0.017	38.608	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.019	0.015	38.288	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.006	0.009	31.534	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.002	-0.011	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.934	0.962	30.080	0.081	0.081	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.020	-0.014	27.744	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	PHE	0	0.030	0.018	27.344	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	162	TRP	0	0.031	-0.014	22.767	0.016	0.016	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.021	-0.014	23.819	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.975	0.998	19.454	0.211	0.211	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.028	-0.010	18.682	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.900	0.945	18.920	0.124	0.124	0.000	0.000	0.000	0.000
164	A	167	CYS	0	-0.026	0.006	18.449	0.021	0.021	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.013	0.009	13.886	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.083	0.039	13.175	0.043	0.043	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.009	-0.004	15.501	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.854	0.919	13.522	0.413	0.413	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.869	-0.917	12.122	-0.676	-0.676	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.836	-0.901	15.320	-0.221	-0.221	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.021	0.002	16.284	0.024	0.024	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.018	-0.013	18.654	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.025	-0.014	18.923	0.009	0.009	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.001	-0.004	23.061	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.818	-0.918	26.573	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.029	-0.010	28.277	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.005	-0.007	31.392	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.058	-0.022	33.922	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.009	-0.016	33.517	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.812	-0.894	36.225	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.074	-0.053	39.571	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.071	-0.060	42.654	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.053	-0.006	38.389	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.859	-0.924	41.275	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.069	-0.027	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.908	-0.962	38.013	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.001	-0.019	38.954	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	TRP	0	0.001	-0.007	34.048	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.067	0.010	32.795	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.800	-0.911	33.248	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.856	0.962	35.032	0.024	0.024	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.019	-0.017	30.572	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	CYS	0	-0.052	-0.003	29.108	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.017	0.026	28.757	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.853	-0.930	27.467	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.084	-0.035	24.905	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.812	-0.906	20.580	-0.082	-0.082	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.041	-0.026	18.441	0.013	0.013	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.008	0.007	21.878	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.001	-0.005	21.066	0.012	0.012	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.003	0.008	24.143	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.041	-0.023	24.387	0.006	0.006	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.035	0.016	26.737	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.031	-0.029	28.141	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.013	-0.009	27.747	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.858	-0.926	29.771	0.035	0.035	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.087	-0.032	32.841	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.057	-0.033	33.184	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.010	0.001	30.375	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	MET	0	-0.061	-0.011	34.431	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.045	0.007	36.522	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.035	0.019	38.361	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.817	-0.926	32.938	0.009	0.009	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.897	0.951	33.981	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	218	HIS	0	0.022	0.016	35.136	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.038	0.005	30.694	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	PHE	0	0.016	-0.008	27.520	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	HIS	0	0.008	0.005	32.489	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.943	0.982	35.120	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.044	-0.021	29.153	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.027	-0.031	30.930	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.980	-0.967	32.132	0.008	0.008	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.793	0.885	34.185	0.014	0.014	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.025	-0.006	28.601	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.015	0.006	29.607	0.007	0.007	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.925	0.964	25.572	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	230	PRO	0	0.023	0.029	25.301	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.005	-0.004	20.735	0.023	0.023	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.020	0.003	22.843	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	233	PHE	0	0.013	0.000	16.782	0.010	0.010	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.009	-0.011	22.537	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.030	-0.003	19.369	0.011	0.011	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.004	-0.006	23.274	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	237	ASN	0	0.022	-0.013	24.416	0.009	0.009	0.000	0.000	0.000	0.000
235	A	238	ARG	1	1.024	1.016	25.519	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	239	TRP	0	-0.058	-0.028	26.827	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.870	-0.965	28.611	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.013	0.002	25.917	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.086	-0.046	27.988	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.003	0.012	30.347	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.032	-0.015	32.501	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.912	-0.958	30.408	0.042	0.042	0.000	0.000	0.000	0.000
243	A	246	PRO	0	-0.036	-0.036	35.005	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.872	-0.926	35.545	0.049	0.049	0.000	0.000	0.000	0.000
245	A	248	TYR	0	0.020	-0.002	35.316	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	MET	0	-0.025	-0.020	33.106	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.905	-0.943	30.839	0.075	0.075	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.851	-0.930	31.425	0.067	0.067	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.040	-0.011	33.168	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.981	0.992	22.694	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.928	0.975	29.716	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	255	GLN	0	-0.035	-0.031	30.731	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.026	-0.027	28.703	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	MET	0	0.034	0.024	23.820	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.925	-0.955	28.608	0.073	0.073	0.000	0.000	0.000	0.000
256	A	259	ARG	1	0.878	0.945	31.231	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	260	CYS	0	-0.050	-0.010	27.412	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.027	0.010	25.644	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	262	HIS	0	-0.006	0.004	28.897	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	PHE	0	-0.006	0.006	30.172	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	LEU	0	0.020	0.003	25.059	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.031	-0.012	27.830	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.943	-0.978	30.161	0.056	0.056	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.912	-0.972	33.725	0.030	0.030	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.061	-0.034	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.893	0.961	31.180	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.020	-0.001	26.829	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	VAL	0	-0.036	-0.012	23.043	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ASN	0	0.020	0.016	24.193	0.004	0.004	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.053	0.006	25.341	0.006	0.006	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.024	-0.010	21.585	0.007	0.007	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.864	-0.946	20.614	0.128	0.128	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.015	0.005	21.001	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	GLN	0	-0.014	-0.002	20.770	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.028	-0.005	16.759	0.031	0.031	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.910	0.954	16.801	-0.125	-0.125	0.000	0.000	0.000	0.000
277	A	280	ILE	0	-0.013	-0.004	20.799	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	281	PHE	0	0.038	0.026	16.053	0.009	0.009	0.000	0.000	0.000	0.000
279	A	282	PHE	0	-0.057	-0.030	20.738	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	283	VAL	0	0.009	0.011	18.979	0.007	0.007	0.000	0.000	0.000	0.000
281	A	284	SER	0	0.064	0.032	21.258	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.004	0.007	21.321	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	286	LYS	1	0.922	0.958	22.192	0.007	0.007	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.769	-0.868	22.446	0.024	0.024	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.040	0.029	17.194	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.029	-0.019	19.491	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.089	-0.039	21.355	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	291	ALA	0	0.088	0.047	19.456	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.732	0.832	13.152	0.110	0.110	0.000	0.000	0.000	0.000
290	A	293	LYS	1	0.860	0.914	18.673	0.080	0.080	0.000	0.000	0.000	0.000
291	A	294	GLN	0	0.060	0.025	21.832	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.944	0.982	14.626	0.090	0.090	0.000	0.000	0.000	0.000
293	A	296	ALA	0	-0.003	0.002	18.124	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	297	GLN	0	-0.089	-0.043	19.047	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.001	0.005	20.212	0.006	0.006	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.041	-0.012	21.227	0.010	0.010	0.000	0.000	0.000	0.000
297	A	300	PRO	0	-0.022	-0.003	20.797	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.815	-0.931	18.439	0.029	0.029	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.011	-0.015	21.555	0.006	0.006	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.030	0.001	23.779	0.004	0.004	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.077	-0.016	23.323	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.000	0.002	26.141	0.006	0.006	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.024	-0.014	21.475	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.028	0.014	25.678	0.004	0.004	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.866	-0.935	25.267	0.062	0.062	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.028	0.002	23.598	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.028	-0.003	18.547	0.007	0.007	0.000	0.000	0.000	0.000
308	A	311	HIS	0	-0.014	-0.025	17.745	0.012	0.012	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.024	0.017	17.045	0.017	0.017	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.811	0.884	18.027	-0.042	-0.042	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.054	-0.022	14.373	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	315	GLN	0	0.020	0.006	12.820	-0.057	-0.057	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.845	-0.914	13.618	0.180	0.180	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.054	-0.037	14.981	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.014	-0.015	10.164	0.029	0.029	0.000	0.000	0.000	0.000
316	A	319	ASN	0	0.006	0.004	10.908	0.069	0.069	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.000	0.007	12.331	0.003	0.003	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.754	-0.870	11.656	-0.146	-0.146	0.000	0.000	0.000	0.000
319	A	322	GLN	0	0.003	0.019	5.643	-0.278	-0.278	0.000	0.000	0.000	0.000
320	A	323	ILE	0	0.009	-0.003	9.958	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	324	PHE	0	-0.031	-0.022	12.833	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.859	-0.952	9.817	-0.474	-0.474	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.896	-0.959	8.733	0.524	0.524	0.000	0.000	0.000	0.000
324	A	327	CYS	0	-0.087	-0.019	11.369	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	328	ILE	0	0.022	0.001	14.501	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	329	SER	0	-0.041	-0.027	11.733	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	330	GLN	0	-0.024	-0.014	11.422	0.017	0.017	0.000	0.000	0.000	0.000
328	A	331	SER	0	0.017	0.018	15.157	0.008	0.008	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.008	-0.004	17.850	0.001	0.001	0.000	0.000	0.000	0.000
330	A	333	VAL	0	-0.003	0.009	15.492	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.938	0.973	18.595	0.020	0.020	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.019	-0.008	21.263	0.006	0.006	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.763	0.868	21.730	0.101	0.101	0.000	0.000	0.000	0.000
334	A	337	PHE	0	0.039	0.007	18.666	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.876	-0.918	23.573	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	339	GLN	0	0.034	-0.001	25.342	0.002	0.002	0.000	0.000	0.000	0.000
337	A	340	HIS	0	0.019	0.012	26.272	0.000	0.000	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.054	0.026	24.871	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	342	ILE	0	-0.017	-0.012	27.324	0.004	0.004	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.908	0.955	30.375	0.046	0.046	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.052	0.020	29.395	0.002	0.002	0.000	0.000	0.000	0.000
342	A	345	LYS	1	0.907	0.962	27.322	0.043	0.043	0.000	0.000	0.000	0.000
343	A	346	GLN	0	-0.006	0.002	32.511	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.031	-0.002	34.156	0.002	0.002	0.000	0.000	0.000	0.000
345	A	348	LEU	0	0.020	0.016	31.496	0.002	0.002	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.001	0.006	35.821	0.002	0.002	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.042	-0.022	38.153	0.003	0.003	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.031	0.012	38.389	0.001	0.001	0.000	0.000	0.000	0.000
349	A	352	LYS	1	0.823	0.895	36.577	0.032	0.032	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.005	-0.001	40.489	0.002	0.002	0.000	0.000	0.000	0.000
351	A	354	ILE	0	0.014	0.023	43.491	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	MET	0	-0.046	-0.013	41.492	0.001	0.001	0.000	0.000	0.000	0.000
353	A	356	ASP	-1	-0.792	-0.869	43.528	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	357	SER	0	-0.009	0.008	45.977	0.002	0.002	0.000	0.000	0.000	0.000
355	A	358	VAL	0	0.035	0.014	47.627	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.112	-0.055	46.979	0.002	0.002	0.000	0.000	0.000	0.000
357	A	360	LEU	0	0.052	0.021	49.110	0.001	0.001	0.000	0.000	0.000	0.000
358	A	361	ALA	0	0.052	0.038	51.563	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	ALA	0	-0.038	-0.033	51.953	0.001	0.001	0.000	0.000	0.000	0.000
360	A	363	GLU	-1	-0.959	-0.978	52.107	-0.017	-0.017	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.882	-0.937	54.456	-0.015	-0.015	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.901	0.958	57.220	0.019	0.019	0.000	0.000	0.000	0.000
363	A	366	SER	0	-0.011	-0.004	56.180	0.001	0.001	0.000	0.000	0.000	0.000
364	A	367	ALA	0	0.052	0.029	58.677	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	ALA	0	0.002	-0.001	60.464	0.001	0.001	0.000	0.000	0.000	0.000
366	A	369	SER	0	-0.076	-0.044	61.758	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	ALA	0	-0.003	-0.020	62.211	0.000	0.000	0.000	0.000	0.000	0.000
368	A	371	ALA	0	-0.014	-0.005	64.094	0.001	0.001	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.048	-0.016	66.544	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	ALA	0	-0.019	-0.014	66.849	0.000	0.000	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.005	0.000	68.261	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.007	0.013	69.964	0.001	0.001	0.000	0.000	0.000	0.000
373	A	376	ALA	0	-0.058	-0.050	71.454	0.000	0.000	0.000	0.000	0.000	0.000
374	A	377	ALA	0	-0.034	-0.021	73.276	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	SER	0	-0.023	-0.009	76.476	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	ALA	0	-0.020	0.009	75.073	0.000	0.000	0.000	0.000	0.000	0.000
377	A	695	ALA	0	0.004	-0.002	74.223	0.000	0.000	0.000	0.000	0.000	0.000
378	A	696	ALA	0	0.030	0.016	69.700	0.000	0.000	0.000	0.000	0.000	0.000
379	A	697	ARG	1	0.919	0.965	66.263	0.015	0.015	0.000	0.000	0.000	0.000
380	A	698	LEU	0	0.045	0.022	61.699	0.000	0.000	0.000	0.000	0.000	0.000
381	A	699	PRO	0	0.010	-0.002	62.141	0.000	0.000	0.000	0.000	0.000	0.000
382	A	700	LYS	1	0.931	0.949	63.004	0.015	0.015	0.000	0.000	0.000	0.000
383	A	701	GLU	-1	-0.822	-0.910	59.617	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	702	ILE	0	-0.007	0.003	58.109	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	703	ASP	-1	-0.858	-0.931	56.144	-0.023	-0.023	0.000	0.000	0.000	0.000
386	A	704	GLN	0	-0.022	-0.008	54.502	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	705	LEU	0	0.011	0.003	53.581	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	706	GLU	-1	-0.935	-0.949	51.457	-0.024	-0.024	0.000	0.000	0.000	0.000
389	A	707	LYS	1	0.941	0.966	49.780	0.026	0.026	0.000	0.000	0.000	0.000
390	A	708	ILE	0	-0.003	0.011	48.665	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	709	GLN	0	0.042	0.019	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	710	ASN	0	-0.010	-0.012	45.172	0.000	0.000	0.000	0.000	0.000	0.000
393	A	711	ASN	0	0.021	-0.001	44.378	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	712	SER	0	0.026	0.018	43.372	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	713	LYS	1	0.937	0.979	42.610	0.024	0.024	0.000	0.000	0.000	0.000
396	A	714	LEU	0	-0.020	-0.009	40.105	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	715	LEU	0	0.038	0.023	38.840	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	716	ARG	1	0.850	0.884	38.371	0.025	0.025	0.000	0.000	0.000	0.000
399	A	717	ASN	0	-0.059	-0.050	37.255	0.001	0.001	0.000	0.000	0.000	0.000
400	A	718	LYS	1	0.912	0.962	30.605	0.067	0.067	0.000	0.000	0.000	0.000
401	A	719	ALA	0	0.039	0.019	33.548	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	720	VAL	0	-0.018	-0.001	33.455	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	721	GLN	0	-0.035	-0.017	27.397	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	722	LEU	0	0.043	0.021	29.209	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	723	GLU	-1	-0.850	-0.919	28.890	-0.039	-0.039	0.000	0.000	0.000	0.000
406	A	724	ASN	0	-0.069	-0.034	26.609	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	725	GLU	-1	-0.836	-0.914	24.071	-0.094	-0.094	0.000	0.000	0.000	0.000
408	A	726	LEU	0	0.008	-0.003	24.161	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	727	GLU	-1	-0.943	-0.962	24.929	-0.032	-0.032	0.000	0.000	0.000	0.000
410	A	728	ASN	0	-0.030	-0.024	21.270	0.012	0.012	0.000	0.000	0.000	0.000
411	A	729	PHE	0	-0.008	0.005	19.352	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	730	THR	0	0.012	-0.016	20.370	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	731	LYS	1	0.921	0.960	21.056	0.027	0.027	0.000	0.000	0.000	0.000
414	A	732	GLN	0	-0.052	-0.011	14.698	-0.017	-0.017	0.000	0.000	0.000	0.000
415	A	733	PHE	0	-0.017	-0.013	13.882	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	734	LEU	0	-0.089	-0.027	17.689	0.001	0.001	0.000	0.000	0.000	0.000
417	A	735	PRO	0	0.034	0.023	17.591	0.009	0.009	0.000	0.000	0.000	0.000
418	A	736	SER	0	-0.020	-0.011	20.882	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:4:PRO)