FMO DATABASE

FMODB ID: N917Q

Calculation Name: 3HBX-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 3HBX

Chain ID: A

ChEMBL ID:

UniProt ID: Q42521

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8052338.124811
FMO2-HF: Nuclear repulsion	7875200.500773
FMO2-HF: Total energy	-177137.624039
FMO2-MP2: Total energy	-177648.826321

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-4.82	0.084	0.202	-2.168	-2.938	0.006

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.017

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	14	VAL	0	0.006	0.003	3.088	-4.839	-0.499	0.182	-2.004	-2.518	0.007
4	A	15	HIS	0	-0.027	0.002	3.070	-0.289	0.275	0.020	-0.164	-0.420	-0.001
5	A	16	SER	0	0.071	0.037	6.783	-0.264	-0.264	0.000	0.000	0.000	0.000
6	A	17	THR	0	0.065	0.016	10.197	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.031	0.021	12.211	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.016	0.010	9.714	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.080	-0.035	8.533	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.955	0.957	8.437	0.610	0.610	0.000	0.000	0.000	0.000
11	A	22	TYR	0	-0.019	-0.036	8.335	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	23	VAL	0	0.066	0.053	13.380	0.009	0.009	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.916	0.960	12.545	0.163	0.163	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.061	-0.016	16.108	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	26	SER	0	0.026	0.027	18.412	0.007	0.007	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.034	0.009	20.100	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	28	PRO	0	-0.027	-0.016	20.875	0.006	0.006	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.923	0.965	23.877	0.046	0.046	0.000	0.000	0.000	0.000
19	A	30	PHE	0	-0.013	-0.001	27.284	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.970	0.983	25.665	0.097	0.097	0.000	0.000	0.000	0.000
21	A	32	MET	0	0.029	0.018	22.380	0.001	0.001	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.016	-0.016	18.817	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.917	-0.950	18.864	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.053	-0.026	13.907	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	36	SER	0	0.011	0.008	12.822	0.026	0.026	0.000	0.000	0.000	0.000
26	A	37	ILE	0	-0.017	-0.014	11.629	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.023	-0.010	8.224	0.022	0.022	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.952	0.963	10.720	0.046	0.046	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.795	-0.894	10.643	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.022	-0.021	12.142	0.023	0.023	0.000	0.000	0.000	0.000
31	A	42	ALA	0	0.005	-0.001	14.015	0.012	0.012	0.000	0.000	0.000	0.000
32	A	43	TYR	0	-0.027	-0.015	16.542	0.010	0.010	0.000	0.000	0.000	0.000
33	A	44	GLN	0	-0.067	-0.043	17.033	0.024	0.024	0.000	0.000	0.000	0.000
34	A	45	ILE	0	0.013	-0.004	16.007	0.002	0.002	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.004	0.007	20.032	0.001	0.001	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.013	0.002	21.798	0.004	0.004	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.819	-0.923	20.874	0.048	0.048	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.917	-0.959	23.982	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.035	0.009	26.149	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	MET	0	-0.086	-0.021	24.902	0.006	0.006	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.086	-0.037	28.901	0.002	0.002	0.000	0.000	0.000	0.000
42	A	53	ASP	-1	-0.923	-0.941	31.475	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	54	GLY	0	-0.031	-0.015	33.632	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	ASN	0	0.029	0.000	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.062	0.019	35.437	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	ARG	1	0.848	0.904	37.826	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.037	-0.009	39.459	0.000	0.000	0.000	0.000	0.000	0.000
48	A	59	ASN	0	0.008	-0.001	40.574	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.023	0.026	42.657	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.045	0.021	45.080	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.031	-0.001	43.022	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	63	PHE	0	0.052	0.017	45.660	0.001	0.001	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.059	-0.031	41.648	0.000	0.000	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.001	0.002	41.901	0.002	0.002	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.078	-0.059	39.556	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	TRP	0	-0.063	-0.042	38.501	0.002	0.002	0.000	0.000	0.000	0.000
57	A	68	MET	0	0.033	0.049	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.758	-0.822	38.897	0.018	0.018	0.000	0.000	0.000	0.000
59	A	70	PRO	0	0.068	0.030	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.867	-0.939	36.102	0.024	0.024	0.000	0.000	0.000	0.000
61	A	72	CYS	0	-0.007	0.002	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.785	-0.875	33.448	0.015	0.015	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.798	0.895	32.872	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	75	LEU	0	0.002	0.027	33.967	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	76	ILE	0	0.047	0.027	33.417	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	MET	0	-0.019	-0.009	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.093	-0.066	30.776	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.051	-0.043	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.004	0.006	28.434	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.056	-0.027	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.913	0.979	31.571	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	ASN	0	-0.026	-0.014	35.291	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	TYR	0	0.016	-0.017	36.785	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.024	-0.007	40.298	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.788	-0.873	37.644	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	87	MET	0	-0.014	-0.013	41.385	0.001	0.001	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.961	-0.978	44.266	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.850	-0.931	39.367	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	90	TYR	0	-0.157	-0.075	36.193	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	PRO	0	0.085	0.040	41.869	0.001	0.001	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.018	-0.004	43.514	0.001	0.001	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.009	-0.010	40.296	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.041	0.018	43.368	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.867	-0.914	46.240	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.052	-0.028	43.762	0.001	0.001	0.000	0.000	0.000	0.000
86	A	97	GLN	0	0.059	0.036	46.251	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	ASN	0	0.025	0.007	47.913	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.842	0.910	49.789	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	CYS	0	-0.028	-0.007	48.284	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.001	0.020	51.089	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	ASN	0	0.036	0.009	53.447	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	MET	0	-0.035	-0.014	50.883	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.003	-0.001	50.932	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.005	0.006	55.507	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	HIS	0	0.026	0.004	58.532	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.072	-0.009	55.596	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.049	-0.031	55.586	0.000	0.000	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.039	-0.045	60.980	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.004	0.000	61.781	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	PRO	0	-0.061	-0.035	63.814	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.016	0.008	60.826	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.975	-0.985	65.270	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.944	-0.949	62.805	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.074	-0.054	61.141	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.884	-0.954	61.801	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	117	THR	0	-0.096	-0.047	56.845	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.038	0.024	57.388	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.004	-0.006	57.686	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.040	0.000	55.339	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.042	-0.006	50.347	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.057	0.020	47.657	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.108	-0.082	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	124	VAL	0	-0.017	-0.017	41.256	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.046	0.005	43.689	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	SER	0	0.052	-0.015	46.271	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.012	-0.023	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.815	-0.912	46.116	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	129	ALA	0	0.012	0.011	48.992	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.001	0.004	51.602	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	MET	0	-0.044	-0.021	49.928	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.028	0.009	50.094	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.045	0.020	54.216	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.027	0.013	56.736	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.036	-0.026	54.013	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.009	0.006	58.064	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	PHE	0	0.068	0.027	60.126	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	LYS	1	0.896	0.947	60.367	0.012	0.012	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.843	0.919	59.849	0.012	0.012	0.000	0.000	0.000	0.000
129	A	140	LYS	1	0.870	0.931	63.168	0.006	0.006	0.000	0.000	0.000	0.000
130	A	141	TRP	0	-0.026	-0.002	65.662	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.038	-0.037	63.517	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.047	-0.048	65.164	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.935	0.964	68.768	0.006	0.006	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.830	0.912	70.931	0.008	0.008	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.904	0.948	65.575	0.010	0.010	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.035	-0.007	72.502	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.836	-0.892	74.687	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	149	GLY	0	-0.029	-0.007	76.041	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.834	0.917	75.236	0.006	0.006	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.016	0.003	73.175	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	VAL	0	-0.033	-0.019	68.109	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ASP	-1	-0.844	-0.913	67.456	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.846	0.912	67.200	0.009	0.009	0.000	0.000	0.000	0.000
144	A	155	PRO	0	0.029	0.030	63.987	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	ASN	0	0.014	0.014	64.954	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ILE	0	0.032	0.012	60.480	0.000	0.000	0.000	0.000	0.000	0.000
147	A	158	VAL	0	0.003	0.016	64.447	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.030	0.013	60.779	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.077	0.049	63.203	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.012	-0.006	61.951	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.075	-0.045	59.558	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.017	0.000	57.486	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	GLN	0	0.035	0.025	49.488	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	VAL	0	0.097	0.016	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	CYS	0	-0.081	-0.018	49.718	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	TRP	0	0.061	0.020	52.232	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.798	-0.881	54.573	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.819	0.915	47.048	0.011	0.011	0.000	0.000	0.000	0.000
159	A	170	PHE	0	0.000	0.009	52.934	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.027	0.025	54.935	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.845	0.913	53.506	0.012	0.012	0.000	0.000	0.000	0.000
162	A	173	TYR	0	-0.050	-0.036	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.004	-0.001	52.157	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.991	-0.979	56.984	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.069	-0.033	59.840	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.868	-0.926	61.182	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.012	-0.016	59.029	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	LYS	1	0.813	0.904	62.933	0.007	0.007	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.875	-0.944	61.226	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.001	-0.017	65.290	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.826	0.910	64.804	0.006	0.006	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.003	0.015	62.496	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.010	0.003	66.624	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.860	-0.925	67.674	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	GLY	0	-0.018	-0.011	67.260	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	TYR	0	-0.074	-0.041	67.979	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.052	0.001	62.504	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.008	0.009	62.706	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	MET	0	-0.010	0.000	64.712	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.814	-0.898	66.471	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.005	-0.007	69.774	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	GLN	0	-0.031	-0.028	71.278	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	GLN	0	-0.038	-0.044	72.072	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.008	0.007	69.051	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.016	0.000	70.821	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	ASP	-1	-0.879	-0.922	73.423	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.105	-0.046	69.844	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	VAL	0	-0.040	0.005	70.680	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	ASP	-1	-0.769	-0.889	72.052	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	201	GLU	-1	-0.853	-0.921	72.817	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	202	ASN	0	-0.113	-0.094	70.057	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.002	-0.004	67.733	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ILE	0	-0.086	-0.045	62.033	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	CYS	0	-0.042	-0.021	62.261	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	VAL	0	0.028	0.021	65.692	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	ALA	0	-0.011	-0.007	60.648	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.011	0.014	62.777	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.027	-0.024	57.681	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	LEU	0	-0.003	0.012	58.954	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.029	-0.008	57.334	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.014	0.010	56.477	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	213	THR	0	-0.033	-0.020	52.400	0.000	0.000	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.013	-0.009	54.302	0.000	0.000	0.000	0.000	0.000	0.000
204	A	215	ASN	0	0.014	-0.026	56.941	0.000	0.000	0.000	0.000	0.000	0.000
205	A	216	GLY	0	0.020	0.011	57.231	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.822	-0.894	57.946	0.001	0.001	0.000	0.000	0.000	0.000
207	A	218	PHE	0	-0.010	-0.023	58.431	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.717	-0.848	62.626	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.869	-0.930	64.920	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	VAL	0	-0.003	-0.022	64.184	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.903	0.953	67.514	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	LEU	0	0.012	0.017	70.654	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	LEU	0	-0.014	-0.004	67.390	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	ASN	0	-0.010	-0.035	70.249	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	226	ASP	-1	-0.872	-0.938	71.884	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.005	-0.006	74.356	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.020	-0.013	70.479	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	VAL	0	-0.010	-0.001	74.410	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.833	-0.897	76.445	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.880	0.935	75.637	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	ASN	0	-0.004	-0.001	73.272	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.744	0.868	77.752	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.954	-0.971	81.311	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	235	THR	0	-0.083	-0.053	77.934	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	GLY	0	-0.024	0.006	79.482	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	TRP	0	-0.090	-0.042	74.308	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ASP	-1	-0.896	-0.954	71.891	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	239	THR	0	-0.027	-0.014	69.540	0.000	0.000	0.000	0.000	0.000	0.000
229	A	240	PRO	0	-0.020	0.010	66.293	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	ILE	0	0.029	0.008	65.048	0.000	0.000	0.000	0.000	0.000	0.000
231	A	242	HIS	0	0.001	0.001	57.178	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.025	0.015	60.137	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.721	-0.862	55.032	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	245	ALA	0	0.020	0.007	56.608	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	ALA	0	-0.022	0.002	51.410	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.013	-0.001	51.671	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.103	0.031	53.022	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	GLY	0	0.007	0.009	55.441	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.022	-0.012	50.391	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.008	-0.010	53.830	0.001	0.001	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.034	0.015	56.600	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	PRO	0	-0.016	0.000	57.805	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	PHE	0	-0.027	-0.020	54.437	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	LEU	0	-0.035	-0.012	57.803	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	TYR	0	-0.064	-0.058	60.540	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	PRO	0	0.019	0.013	62.991	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.902	-0.961	64.833	0.004	0.004	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.045	-0.008	63.968	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLU	-1	-0.873	-0.931	66.250	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	TRP	0	0.017	-0.016	58.843	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.732	-0.835	62.726	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	PHE	0	-0.011	-0.009	60.328	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.816	0.891	64.787	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.050	-0.004	67.407	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PRO	0	-0.006	-0.015	68.688	0.000	0.000	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.010	0.008	69.892	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	VAL	0	-0.036	0.012	63.713	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.902	0.952	64.702	0.005	0.005	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.021	-0.025	59.196	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.012	0.015	57.376	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.034	-0.003	53.125	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.005	0.000	51.922	0.001	0.001	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.004	-0.030	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	275	GLY	0	0.027	0.014	46.969	0.001	0.001	0.000	0.000	0.000	0.000
265	A	276	HIS	0	0.013	0.017	42.955	0.001	0.001	0.000	0.000	0.000	0.000
266	A	277	LLP	-1	-0.866	-0.867	44.686	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	278	TYR	0	0.006	-0.014	47.183	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.055	0.029	48.502	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.049	0.000	45.773	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	VAL	0	0.028	0.009	41.408	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	TYR	0	-0.047	-0.048	36.281	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	283	ALA	0	-0.004	-0.022	38.613	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	284	GLY	0	-0.042	-0.021	38.859	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.019	-0.015	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	286	GLY	0	-0.054	-0.013	44.020	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	TRP	0	0.015	0.019	46.865	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	288	VAL	0	0.001	0.003	50.861	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	ILE	0	-0.023	-0.001	54.095	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	TRP	0	0.031	-0.012	54.798	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.809	0.913	60.346	0.003	0.003	0.000	0.000	0.000	0.000
281	A	292	ASN	0	0.039	0.018	63.771	0.001	0.001	0.000	0.000	0.000	0.000
282	A	293	LYS	1	1.003	0.983	61.878	0.006	0.006	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.879	-0.924	63.424	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.843	-0.953	63.346	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.045	-0.006	56.579	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	PRO	0	-0.046	-0.021	61.076	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.835	-0.933	59.861	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	299	GLU	-1	-0.842	-0.902	59.623	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.081	-0.042	56.755	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	301	ILE	0	-0.036	0.000	54.686	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	302	PHE	0	-0.056	-0.019	51.751	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	HIS	0	0.035	0.008	52.425	0.000	0.000	0.000	0.000	0.000	0.000
293	A	304	ILE	0	-0.026	-0.008	46.472	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	305	ASN	0	-0.009	-0.015	48.740	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	TYR	0	-0.057	-0.028	41.095	0.000	0.000	0.000	0.000	0.000	0.000
296	A	307	LEU	0	-0.027	-0.020	40.733	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	308	GLY	0	0.022	0.025	43.470	0.000	0.000	0.000	0.000	0.000	0.000
298	A	309	ALA	0	-0.027	-0.007	46.136	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.878	-0.941	49.044	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	311	GLN	0	-0.047	-0.020	45.181	0.001	0.001	0.000	0.000	0.000	0.000
301	A	312	PRO	0	0.029	0.008	50.858	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	313	THR	0	-0.034	0.004	47.696	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	PHE	0	0.021	-0.011	50.724	0.000	0.000	0.000	0.000	0.000	0.000
304	A	315	THR	0	-0.009	-0.014	46.640	0.001	0.001	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.036	-0.011	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	317	ASN	0	-0.077	-0.043	42.409	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	318	PHE	0	0.056	0.016	40.644	0.001	0.001	0.000	0.000	0.000	0.000
308	A	319	SER	0	-0.001	0.003	37.103	0.002	0.002	0.000	0.000	0.000	0.000
309	A	320	LYS	1	0.931	0.976	37.438	0.012	0.012	0.000	0.000	0.000	0.000
310	A	321	GLY	0	0.026	0.024	36.123	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	SER	0	0.001	-0.022	36.784	0.002	0.002	0.000	0.000	0.000	0.000
312	A	323	SER	0	0.015	0.011	35.066	0.001	0.001	0.000	0.000	0.000	0.000
313	A	324	GLN	0	0.040	0.011	37.006	0.002	0.002	0.000	0.000	0.000	0.000
314	A	325	VAL	0	0.018	0.021	40.384	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	ILE	0	-0.021	-0.013	38.815	0.001	0.001	0.000	0.000	0.000	0.000
316	A	327	ALA	0	0.001	-0.005	39.723	0.002	0.002	0.000	0.000	0.000	0.000
317	A	328	GLN	0	0.022	0.011	41.699	0.001	0.001	0.000	0.000	0.000	0.000
318	A	329	TYR	0	0.048	0.007	45.220	0.001	0.001	0.000	0.000	0.000	0.000
319	A	330	TYR	0	-0.062	-0.056	43.080	0.001	0.001	0.000	0.000	0.000	0.000
320	A	331	GLN	0	0.020	-0.010	44.245	0.002	0.002	0.000	0.000	0.000	0.000
321	A	332	LEU	0	-0.026	-0.005	46.673	0.001	0.001	0.000	0.000	0.000	0.000
322	A	333	ILE	0	-0.043	-0.027	47.219	0.000	0.000	0.000	0.000	0.000	0.000
323	A	334	ARG	1	0.786	0.884	45.621	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	335	LEU	0	-0.051	-0.013	47.741	0.001	0.001	0.000	0.000	0.000	0.000
325	A	336	GLY	0	0.039	0.028	50.752	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	HIS	0	0.042	-0.008	53.920	0.001	0.001	0.000	0.000	0.000	0.000
327	A	338	GLU	-1	-0.960	-0.969	55.801	0.011	0.011	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.054	0.025	52.211	0.000	0.000	0.000	0.000	0.000	0.000
329	A	340	TYR	0	-0.017	-0.029	48.584	0.000	0.000	0.000	0.000	0.000	0.000
330	A	341	ARG	1	0.831	0.920	53.410	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	342	ASN	0	0.003	0.004	53.765	0.000	0.000	0.000	0.000	0.000	0.000
332	A	343	VAL	0	0.011	0.020	49.477	0.001	0.001	0.000	0.000	0.000	0.000
333	A	344	MET	0	0.004	0.009	51.230	0.000	0.000	0.000	0.000	0.000	0.000
334	A	345	GLU	-1	-0.819	-0.902	54.728	0.009	0.009	0.000	0.000	0.000	0.000
335	A	346	ASN	0	-0.083	-0.052	52.475	0.001	0.001	0.000	0.000	0.000	0.000
336	A	347	CYS	0	-0.067	-0.026	51.436	0.000	0.000	0.000	0.000	0.000	0.000
337	A	348	ARG	1	0.849	0.881	53.589	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	349	GLU	-1	-0.898	-0.952	56.608	0.011	0.011	0.000	0.000	0.000	0.000
339	A	350	ASN	0	-0.018	-0.025	51.316	0.001	0.001	0.000	0.000	0.000	0.000
340	A	351	MET	0	-0.049	0.018	55.044	0.000	0.000	0.000	0.000	0.000	0.000
341	A	352	ILE	0	0.016	0.015	56.542	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	VAL	0	0.032	0.015	56.206	0.000	0.000	0.000	0.000	0.000	0.000
343	A	354	LEU	0	-0.053	-0.028	53.047	0.000	0.000	0.000	0.000	0.000	0.000
344	A	355	ARG	1	0.852	0.911	56.641	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	356	GLU	-1	-0.871	-0.933	59.818	0.010	0.010	0.000	0.000	0.000	0.000
346	A	357	GLY	0	-0.043	-0.021	58.556	0.000	0.000	0.000	0.000	0.000	0.000
347	A	358	LEU	0	-0.030	-0.016	56.015	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	GLU	-1	-0.866	-0.942	59.884	0.007	0.007	0.000	0.000	0.000	0.000
349	A	360	LYS	1	0.864	0.935	59.958	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	361	THR	0	-0.098	-0.052	59.140	0.000	0.000	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.969	-0.987	62.628	0.007	0.007	0.000	0.000	0.000	0.000
352	A	363	ARG	1	0.821	0.878	59.944	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	364	PHE	0	-0.008	-0.014	57.155	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	365	ASN	0	-0.022	-0.013	62.501	0.000	0.000	0.000	0.000	0.000	0.000
355	A	366	ILE	0	0.005	0.001	60.773	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	VAL	0	-0.004	-0.004	60.546	0.000	0.000	0.000	0.000	0.000	0.000
357	A	368	SER	0	0.013	0.009	59.577	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	369	LYS	1	0.904	0.961	61.697	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	370	ASP	-1	-0.877	-0.931	62.162	0.005	0.005	0.000	0.000	0.000	0.000
360	A	371	GLU	-1	-0.785	-0.828	62.389	0.006	0.006	0.000	0.000	0.000	0.000
361	A	372	GLY	0	0.000	0.004	60.625	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	373	VAL	0	-0.042	-0.027	54.045	0.000	0.000	0.000	0.000	0.000	0.000
363	A	374	PRO	0	0.012	0.000	53.770	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	LEU	0	-0.040	-0.014	53.570	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	VAL	0	0.014	0.007	54.769	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	ALA	0	0.021	0.008	55.579	0.000	0.000	0.000	0.000	0.000	0.000
367	A	378	PHE	0	-0.025	-0.012	54.573	0.000	0.000	0.000	0.000	0.000	0.000
368	A	379	SER	0	0.035	-0.002	58.470	0.000	0.000	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.041	-0.017	57.798	0.001	0.001	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.800	0.910	61.455	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.871	-0.908	64.491	0.003	0.003	0.000	0.000	0.000	0.000
372	A	383	SER	0	0.000	0.008	61.197	0.000	0.000	0.000	0.000	0.000	0.000
373	A	384	SER	0	-0.078	-0.058	62.349	0.000	0.000	0.000	0.000	0.000	0.000
374	A	385	CYS	0	-0.080	-0.042	61.219	0.000	0.000	0.000	0.000	0.000	0.000
375	A	386	HIS	1	0.850	0.900	56.488	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	387	THR	0	0.007	-0.013	55.565	0.000	0.000	0.000	0.000	0.000	0.000
377	A	388	GLU	-1	-0.762	-0.905	55.234	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	PHE	0	0.005	-0.015	51.548	0.000	0.000	0.000	0.000	0.000	0.000
379	A	390	GLU	-1	-0.760	-0.835	50.572	0.003	0.003	0.000	0.000	0.000	0.000
380	A	391	ILE	0	0.021	0.010	50.534	0.001	0.001	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.080	-0.049	48.554	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	ASP	-1	-0.897	-0.964	46.170	0.003	0.003	0.000	0.000	0.000	0.000
383	A	394	MET	0	-0.072	-0.036	45.605	0.001	0.001	0.000	0.000	0.000	0.000
384	A	395	LEU	0	0.011	-0.008	46.207	0.002	0.002	0.000	0.000	0.000	0.000
385	A	396	ARG	1	0.939	0.984	40.869	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	397	ARG	1	0.858	0.951	41.442	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	398	TYR	0	-0.104	-0.068	41.186	0.003	0.003	0.000	0.000	0.000	0.000
388	A	399	GLY	0	-0.012	0.005	40.277	0.002	0.002	0.000	0.000	0.000	0.000
389	A	400	TRP	0	-0.070	-0.039	41.037	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	401	ILE	0	-0.016	-0.013	39.998	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	402	VAL	0	0.033	0.017	44.559	0.000	0.000	0.000	0.000	0.000	0.000
392	A	403	PRO	0	-0.015	0.022	47.499	0.000	0.000	0.000	0.000	0.000	0.000
393	A	404	ALA	0	0.053	0.029	49.516	0.001	0.001	0.000	0.000	0.000	0.000
394	A	405	TYR	0	-0.071	-0.044	52.062	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	THR	0	0.020	0.017	54.473	0.000	0.000	0.000	0.000	0.000	0.000
396	A	407	MET	0	-0.048	-0.017	57.634	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	408	PRO	0	0.062	0.030	58.832	0.000	0.000	0.000	0.000	0.000	0.000
398	A	409	PRO	0	-0.054	0.005	60.996	0.000	0.000	0.000	0.000	0.000	0.000
399	A	410	ASN	0	-0.021	-0.033	64.517	0.000	0.000	0.000	0.000	0.000	0.000
400	A	411	ALA	0	0.084	0.013	64.320	0.000	0.000	0.000	0.000	0.000	0.000
401	A	412	GLN	0	0.028	0.014	61.610	0.000	0.000	0.000	0.000	0.000	0.000
402	A	413	HIS	0	-0.075	-0.047	62.077	0.000	0.000	0.000	0.000	0.000	0.000
403	A	414	ILE	0	-0.038	0.002	61.935	0.000	0.000	0.000	0.000	0.000	0.000
404	A	415	THR	0	0.028	0.009	56.912	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	416	VAL	0	-0.034	0.014	56.304	0.001	0.001	0.000	0.000	0.000	0.000
406	A	417	LEU	0	-0.013	-0.003	52.408	0.000	0.000	0.000	0.000	0.000	0.000
407	A	418	ARG	1	0.873	0.936	49.238	0.000	0.000	0.000	0.000	0.000	0.000
408	A	419	VAL	0	-0.015	-0.015	50.172	0.000	0.000	0.000	0.000	0.000	0.000
409	A	420	VAL	0	-0.012	-0.006	48.786	0.000	0.000	0.000	0.000	0.000	0.000
410	A	421	ILE	0	-0.030	-0.001	49.213	0.001	0.001	0.000	0.000	0.000	0.000
411	A	422	ARG	1	0.848	0.908	42.649	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	423	GLU	-1	-0.805	-0.930	45.570	0.012	0.012	0.000	0.000	0.000	0.000
413	A	424	ASP	-1	-0.853	-0.887	42.130	0.015	0.015	0.000	0.000	0.000	0.000
414	A	425	PHE	0	0.024	0.016	44.578	0.002	0.002	0.000	0.000	0.000	0.000
415	A	426	SER	0	0.041	0.012	46.852	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	427	ARG	1	0.977	0.983	48.708	-0.015	-0.015	0.000	0.000	0.000	0.000
417	A	428	THR	0	0.001	-0.004	47.302	0.000	0.000	0.000	0.000	0.000	0.000
418	A	429	LEU	0	-0.031	-0.016	43.597	0.001	0.001	0.000	0.000	0.000	0.000
419	A	430	ALA	0	0.045	0.023	47.952	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	431	GLU	-1	-0.899	-0.959	51.355	0.017	0.017	0.000	0.000	0.000	0.000
421	A	432	ARG	1	0.905	0.944	45.275	-0.024	-0.024	0.000	0.000	0.000	0.000
422	A	433	LEU	0	0.018	0.023	48.740	0.000	0.000	0.000	0.000	0.000	0.000
423	A	434	VAL	0	0.041	0.028	50.269	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	435	ILE	0	-0.019	-0.010	51.165	0.000	0.000	0.000	0.000	0.000	0.000
425	A	436	ASP	-1	-0.813	-0.907	47.117	0.019	0.019	0.000	0.000	0.000	0.000
426	A	437	ILE	0	0.031	0.021	50.362	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	438	GLU	-1	-0.867	-0.936	52.803	0.012	0.012	0.000	0.000	0.000	0.000
428	A	439	LYS	1	0.744	0.865	48.003	-0.020	-0.020	0.000	0.000	0.000	0.000
429	A	440	VAL	0	0.025	0.022	49.649	0.000	0.000	0.000	0.000	0.000	0.000
430	A	441	MET	0	-0.013	-0.005	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	442	ARG	1	0.926	0.965	54.696	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	443	GLU	-1	-0.861	-0.925	49.271	0.013	0.013	0.000	0.000	0.000	0.000
433	A	444	LEU	0	-0.024	-0.015	53.427	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	445	ASP	-1	-0.827	-0.864	55.672	0.008	0.008	0.000	0.000	0.000	0.000
435	A	446	GLU	-1	-0.989	-0.984	56.325	0.011	0.011	0.000	0.000	0.000	0.000
436	A	447	LEU	0	-0.057	-0.028	52.321	0.000	0.000	0.000	0.000	0.000	0.000
437	A	448	PRO	0	-0.037	-0.009	55.729	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)