FMO DATABASE

FMODB ID: 8526Y

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	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	437
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8047338.894876
FMO2-HF: Nuclear repulsion	7870203.173941
FMO2-HF: Total energy	-177135.720934
FMO2-MP2: Total energy	-177646.819834

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.
-5.941	-1.521	0.287	-1.717	-2.989	0.001

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 : 0.000 / q_NPA : -0.012

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	0.026	0.012	2.792	-3.514	0.546	0.286	-1.644	-2.702	0.001
4	A	15	HIS	0	-0.031	0.000	4.255	-1.274	-0.914	0.001	-0.073	-0.287	0.000
5	A	16	SER	0	0.066	0.035	6.746	-0.246	-0.246	0.000	0.000	0.000	0.000
6	A	17	THR	0	0.070	0.013	10.396	0.143	0.143	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.043	0.033	12.514	0.063	0.063	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.015	0.012	9.999	0.005	0.005	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.084	-0.039	9.365	0.187	0.187	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.951	0.948	8.195	-0.734	-0.734	0.000	0.000	0.000	0.000
11	A	22	TYR	0	-0.001	-0.023	8.104	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	23	VAL	0	0.073	0.056	13.791	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.900	0.949	12.668	-0.592	-0.592	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.063	-0.017	16.508	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	26	SER	0	0.016	0.017	18.844	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.040	0.017	20.110	0.004	0.004	0.000	0.000	0.000	0.000
17	A	28	PRO	0	-0.029	-0.015	20.841	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	29	ARG	1	1.008	1.007	23.901	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	30	PHE	0	-0.018	-0.008	27.319	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.961	0.977	25.729	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	32	MET	0	0.033	0.022	22.248	0.005	0.005	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.018	-0.017	18.702	0.004	0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.908	-0.949	19.094	0.022	0.022	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.037	-0.011	13.760	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	36	SER	0	-0.009	-0.006	12.572	0.002	0.002	0.000	0.000	0.000	0.000
26	A	37	ILE	0	-0.015	-0.011	11.487	0.027	0.027	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.019	-0.006	8.166	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	39	LYS	1	1.003	1.000	10.595	0.248	0.248	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.859	-0.938	10.002	-0.182	-0.182	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.025	-0.019	12.046	0.037	0.037	0.000	0.000	0.000	0.000
31	A	42	ALA	0	0.016	0.001	13.890	0.017	0.017	0.000	0.000	0.000	0.000
32	A	43	TYR	0	-0.002	0.004	16.431	0.004	0.004	0.000	0.000	0.000	0.000
33	A	44	GLN	0	-0.080	-0.047	16.921	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	45	ILE	0	0.006	-0.002	16.377	0.006	0.006	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.013	0.012	19.977	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.014	-0.003	21.680	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.843	-0.937	21.337	0.108	0.108	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.966	-0.991	24.145	0.078	0.078	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.032	0.005	25.906	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	51	MET	0	-0.093	-0.020	25.631	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.088	-0.039	29.396	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	ASP	-1	-0.919	-0.934	31.588	0.033	0.033	0.000	0.000	0.000	0.000
43	A	54	GLY	0	-0.048	-0.023	33.510	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	ASN	0	0.034	0.003	35.496	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.056	0.018	35.351	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	ARG	1	0.868	0.916	37.780	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.037	-0.004	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	59	ASN	0	0.017	-0.001	40.658	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.014	0.026	42.552	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.032	0.013	45.072	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.027	0.003	42.959	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	PHE	0	0.065	0.020	45.553	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.060	-0.034	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.020	-0.007	41.747	0.001	0.001	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.084	-0.068	39.382	0.000	0.000	0.000	0.000	0.000	0.000
56	A	67	TRP	0	-0.064	-0.039	38.669	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	MET	0	0.019	0.037	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.749	-0.832	38.844	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	70	PRO	0	0.055	0.025	35.700	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.948	-0.986	36.070	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	72	CYS	0	-0.017	-0.003	37.982	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.803	-0.901	33.396	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.906	0.951	32.825	0.027	0.027	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.003	0.013	33.935	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	76	ILE	0	0.038	0.019	33.350	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	MET	0	-0.014	-0.009	28.329	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.095	-0.057	30.736	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.055	-0.035	32.760	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.011	0.014	28.499	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.056	-0.028	29.387	0.004	0.004	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.933	0.986	31.518	0.035	0.035	0.000	0.000	0.000	0.000
72	A	83	ASN	0	0.033	0.015	35.240	0.005	0.005	0.000	0.000	0.000	0.000
73	A	84	TYR	0	0.014	-0.018	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.026	-0.009	39.858	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.893	-0.928	37.921	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	87	MET	0	-0.029	-0.022	41.330	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.981	-0.988	44.235	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.835	-0.917	39.097	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	90	TYR	0	-0.132	-0.066	35.841	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	91	PRO	0	0.089	0.041	41.833	0.002	0.002	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.019	-0.006	43.468	0.001	0.001	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.005	-0.008	40.224	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.052	0.029	43.326	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.924	-0.964	46.191	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.051	-0.029	43.623	0.001	0.001	0.000	0.000	0.000	0.000
86	A	97	GLN	0	0.053	0.026	46.187	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	ASN	0	0.020	0.009	47.856	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.880	0.950	49.282	0.018	0.018	0.000	0.000	0.000	0.000
89	A	100	CYS	0	-0.021	-0.003	48.144	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.009	0.024	51.031	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	ASN	0	0.042	0.009	53.383	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	MET	0	-0.040	-0.020	50.869	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ILE	0	0.003	0.005	50.940	0.001	0.001	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.005	0.005	55.441	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	HIS	0	0.028	0.005	58.465	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.068	-0.010	55.544	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.045	-0.025	55.683	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.047	-0.053	60.907	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.010	-0.009	61.724	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	PRO	0	-0.077	-0.039	63.744	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.004	0.013	60.747	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.976	-0.975	65.212	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.952	-0.958	62.824	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.042	-0.041	61.063	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.943	-0.978	61.759	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	117	THR	0	-0.084	-0.042	56.900	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.027	0.022	57.345	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.009	0.003	57.622	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.028	-0.004	55.264	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.040	-0.002	50.305	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.056	0.014	47.583	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.112	-0.080	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	124	VAL	0	-0.013	-0.014	41.459	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.042	0.003	43.594	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	SER	0	0.012	-0.047	46.173	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	SER	0	0.004	-0.014	47.102	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.841	-0.937	45.953	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	129	ALA	0	0.018	0.019	48.887	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.001	0.001	51.503	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	MET	0	-0.052	-0.026	49.811	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.031	0.010	50.131	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.041	0.018	54.115	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.029	0.010	56.634	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.037	-0.029	53.991	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.006	0.013	57.958	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	PHE	0	0.062	0.024	60.027	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	LYS	1	0.899	0.948	59.973	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.923	0.970	59.508	0.003	0.003	0.000	0.000	0.000	0.000
129	A	140	LYS	1	0.986	0.998	63.064	0.003	0.003	0.000	0.000	0.000	0.000
130	A	141	TRP	0	-0.053	-0.015	65.562	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.027	-0.034	62.932	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.066	-0.047	65.287	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.973	0.997	68.667	0.001	0.001	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.924	0.962	70.717	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.935	0.958	65.889	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.029	-0.001	72.396	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.931	-0.966	74.586	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	149	GLY	0	-0.043	-0.013	75.930	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.874	0.953	75.035	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.016	0.004	73.065	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	VAL	0	-0.048	-0.034	67.978	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ASP	-1	-0.890	-0.959	67.319	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.903	0.968	67.074	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	155	PRO	0	0.033	0.027	64.138	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.005	0.008	64.818	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ILE	0	0.051	0.021	60.338	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.004	0.016	64.328	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.004	0.001	60.868	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.088	0.050	63.043	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.036	0.008	61.828	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.102	-0.045	59.435	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.003	0.011	57.330	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	GLN	0	0.072	0.055	49.336	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	VAL	0	0.084	0.012	50.520	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	CYS	0	-0.120	-0.066	50.046	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	TRP	0	0.054	0.026	52.111	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.898	-0.940	54.353	0.009	0.009	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.852	0.927	47.199	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	170	PHE	0	-0.002	0.010	52.806	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.047	0.035	54.813	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.955	0.984	53.080	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	173	TYR	0	-0.060	-0.044	49.162	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.019	-0.007	52.178	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.976	-0.977	56.861	0.003	0.003	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.070	-0.028	59.713	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.910	-0.965	61.055	0.005	0.005	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.009	-0.010	58.836	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	LYS	1	0.866	0.946	62.805	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.892	-0.958	60.461	0.008	0.008	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.013	-0.014	65.163	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.893	0.936	65.985	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	183	LEU	0	0.016	0.019	62.164	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.015	0.001	66.498	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.880	-0.947	67.554	0.011	0.011	0.000	0.000	0.000	0.000
175	A	186	GLY	0	-0.024	-0.010	67.133	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	TYR	0	-0.065	-0.034	67.866	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.040	-0.004	62.393	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.002	0.018	62.771	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	MET	0	-0.009	-0.004	64.597	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.837	-0.931	66.355	0.004	0.004	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.000	-0.003	69.811	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	GLN	0	-0.005	-0.002	71.167	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	GLN	0	-0.019	-0.016	71.737	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.016	0.011	68.988	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.010	-0.002	70.704	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	ASP	-1	-0.909	-0.957	73.309	0.003	0.003	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.116	-0.053	69.593	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	VAL	0	-0.054	-0.002	70.560	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	ASP	-1	-0.807	-0.910	71.881	0.003	0.003	0.000	0.000	0.000	0.000
190	A	201	GLU	-1	-0.925	-0.973	72.701	0.002	0.002	0.000	0.000	0.000	0.000
191	A	202	ASN	0	-0.095	-0.066	69.583	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.007	-0.016	67.557	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ILE	0	-0.095	-0.048	61.912	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	CYS	0	-0.072	-0.036	62.222	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	VAL	0	0.028	0.026	65.579	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	ALA	0	0.001	-0.010	60.735	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.001	0.013	62.668	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.031	-0.018	57.602	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	LEU	0	-0.007	0.008	58.947	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.027	-0.008	57.233	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.005	0.012	56.372	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	THR	0	-0.021	-0.008	52.533	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.015	-0.004	54.187	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	ASN	0	0.019	-0.014	56.824	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	GLY	0	0.007	0.007	57.126	0.000	0.000	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.862	-0.923	57.842	0.005	0.005	0.000	0.000	0.000	0.000
207	A	218	PHE	0	-0.023	-0.024	58.394	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.727	-0.871	62.527	0.005	0.005	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.865	-0.933	64.816	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	VAL	0	-0.010	-0.022	64.104	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.941	0.973	67.416	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	LEU	0	0.024	0.029	70.560	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.007	0.000	67.296	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	ASN	0	0.006	-0.017	70.168	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	ASP	-1	-0.906	-0.955	71.786	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.009	-0.010	74.384	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.018	-0.014	70.427	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	VAL	0	-0.019	-0.006	74.286	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.922	-0.960	76.346	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.904	0.964	75.729	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	232	ASN	0	-0.008	-0.011	73.318	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.827	0.928	77.649	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.933	-0.962	81.210	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	THR	0	-0.084	-0.042	77.749	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	GLY	0	-0.019	0.006	79.378	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	TRP	0	-0.087	-0.042	74.219	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ASP	-1	-0.933	-0.971	72.395	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	THR	0	-0.063	-0.030	69.587	0.000	0.000	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.015	0.017	66.129	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	ILE	0	0.043	0.018	64.823	0.000	0.000	0.000	0.000	0.000	0.000
231	A	242	HIS	0	-0.010	0.015	56.924	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.022	0.016	59.807	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.718	-0.852	55.039	0.003	0.003	0.000	0.000	0.000	0.000
234	A	245	ALA	0	0.017	0.004	56.513	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	ALA	0	-0.015	0.002	51.328	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.007	-0.008	51.578	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.101	0.034	52.929	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	GLY	0	0.009	0.009	55.361	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.012	-0.011	50.520	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.004	-0.007	53.959	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.029	0.014	56.522	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	PRO	0	-0.016	-0.003	57.654	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	PHE	0	-0.033	-0.024	54.547	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	255	LEU	0	-0.021	-0.009	57.767	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	TYR	0	-0.042	-0.023	60.455	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	PRO	0	0.009	0.007	62.902	0.000	0.000	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.922	-0.975	64.763	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.029	0.002	63.822	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLU	-1	-0.906	-0.956	66.171	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	261	TRP	0	0.025	-0.010	58.931	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.724	-0.834	62.596	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	263	PHE	0	-0.028	-0.019	60.396	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.822	0.900	64.909	0.002	0.002	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.055	-0.008	67.464	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PRO	0	-0.012	-0.019	68.603	0.000	0.000	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.006	0.002	69.799	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	VAL	0	-0.033	0.015	63.633	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.928	0.957	64.633	0.001	0.001	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.036	-0.048	59.150	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	271	ILE	0	0.008	0.020	57.276	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.033	0.002	53.011	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.002	0.002	51.797	0.001	0.001	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.021	0.007	47.665	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	275	GLY	0	0.033	0.015	46.901	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	HIS	0	0.031	0.023	42.840	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	277	LLP	-1	-0.880	-0.906	44.597	0.004	0.004	0.000	0.000	0.000	0.000
267	A	278	TYR	0	0.016	-0.009	47.099	0.000	0.000	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.052	0.028	48.429	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.028	0.005	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	VAL	0	0.028	0.021	41.387	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	282	TYR	0	-0.021	-0.018	36.448	0.003	0.003	0.000	0.000	0.000	0.000
272	A	283	ALA	0	0.006	-0.024	38.655	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	284	GLY	0	-0.051	-0.023	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.031	-0.015	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	286	GLY	0	-0.047	-0.010	43.935	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	TRP	0	0.003	0.014	46.923	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	288	VAL	0	-0.003	-0.003	50.777	0.001	0.001	0.000	0.000	0.000	0.000
278	A	289	ILE	0	-0.020	0.001	54.009	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	290	TRP	0	0.034	-0.010	54.806	0.001	0.001	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.845	0.946	60.263	0.002	0.002	0.000	0.000	0.000	0.000
281	A	292	ASN	0	0.049	0.015	63.692	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	293	LYS	1	1.002	0.988	61.891	0.008	0.008	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.960	-0.974	63.345	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.876	-0.963	63.106	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.036	-0.010	56.537	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	PRO	0	-0.054	-0.023	60.829	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.822	-0.925	59.748	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	299	GLU	-1	-0.911	-0.945	59.541	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.093	-0.051	56.622	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	ILE	0	-0.030	0.006	54.557	0.000	0.000	0.000	0.000	0.000	0.000
291	A	302	PHE	0	-0.058	-0.022	51.687	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	HIS	0	0.031	0.007	52.378	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	ILE	0	-0.055	-0.014	46.634	0.000	0.000	0.000	0.000	0.000	0.000
294	A	305	ASN	0	0.045	0.017	48.743	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	TYR	0	-0.064	-0.038	41.185	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	LEU	0	-0.031	-0.026	40.605	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	308	GLY	0	0.049	0.046	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	ALA	0	-0.047	-0.020	46.094	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.897	-0.959	48.991	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	311	GLN	0	-0.052	-0.029	45.211	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	PRO	0	0.028	0.012	50.798	0.001	0.001	0.000	0.000	0.000	0.000
302	A	313	THR	0	-0.048	-0.009	47.814	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	PHE	0	0.032	-0.002	50.648	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	THR	0	0.014	0.002	46.752	0.000	0.000	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.042	-0.016	47.274	0.000	0.000	0.000	0.000	0.000	0.000
306	A	317	ASN	0	-0.077	-0.029	42.299	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	PHE	0	0.074	0.022	40.674	0.000	0.000	0.000	0.000	0.000	0.000
308	A	319	SER	0	-0.018	0.002	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	320	LYS	1	0.951	0.978	37.350	0.013	0.013	0.000	0.000	0.000	0.000
310	A	321	GLY	0	0.033	0.030	36.051	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	SER	0	0.002	-0.019	36.708	0.002	0.002	0.000	0.000	0.000	0.000
312	A	323	SER	0	0.037	0.025	35.539	0.000	0.000	0.000	0.000	0.000	0.000
313	A	324	GLN	0	0.009	0.003	36.844	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	325	VAL	0	0.029	0.024	40.315	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	ILE	0	-0.019	-0.011	38.769	0.000	0.000	0.000	0.000	0.000	0.000
316	A	327	ALA	0	-0.005	-0.009	39.704	0.000	0.000	0.000	0.000	0.000	0.000
317	A	328	GLN	0	0.025	0.018	41.644	0.002	0.002	0.000	0.000	0.000	0.000
318	A	329	TYR	0	0.053	0.005	45.160	0.001	0.001	0.000	0.000	0.000	0.000
319	A	330	TYR	0	-0.052	-0.040	43.014	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	331	GLN	0	0.025	-0.012	44.249	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	LEU	0	-0.039	-0.013	46.624	0.001	0.001	0.000	0.000	0.000	0.000
322	A	333	ILE	0	-0.043	-0.026	47.116	0.000	0.000	0.000	0.000	0.000	0.000
323	A	334	ARG	1	0.781	0.888	45.621	0.010	0.010	0.000	0.000	0.000	0.000
324	A	335	LEU	0	-0.046	-0.017	47.843	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	GLY	0	0.042	0.031	50.710	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	HIS	0	0.037	-0.010	53.876	0.001	0.001	0.000	0.000	0.000	0.000
327	A	338	GLU	-1	-0.993	-0.988	55.782	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.027	0.011	52.167	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	TYR	0	-0.007	-0.022	48.635	0.000	0.000	0.000	0.000	0.000	0.000
330	A	341	ARG	1	0.945	0.989	53.353	0.004	0.004	0.000	0.000	0.000	0.000
331	A	342	ASN	0	0.019	0.010	53.795	0.001	0.001	0.000	0.000	0.000	0.000
332	A	343	VAL	0	-0.015	0.002	49.412	0.001	0.001	0.000	0.000	0.000	0.000
333	A	344	MET	0	-0.018	-0.009	51.353	0.001	0.001	0.000	0.000	0.000	0.000
334	A	345	GLU	-1	-0.900	-0.953	54.658	0.000	0.000	0.000	0.000	0.000	0.000
335	A	346	ASN	0	-0.025	-0.011	51.622	0.001	0.001	0.000	0.000	0.000	0.000
336	A	347	CYS	0	-0.073	-0.029	51.269	0.001	0.001	0.000	0.000	0.000	0.000
337	A	348	ARG	1	0.861	0.913	53.514	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	349	GLU	-1	-0.925	-0.965	56.399	0.005	0.005	0.000	0.000	0.000	0.000
339	A	350	ASN	0	-0.005	-0.025	51.516	0.001	0.001	0.000	0.000	0.000	0.000
340	A	351	MET	0	-0.047	0.010	54.967	0.001	0.001	0.000	0.000	0.000	0.000
341	A	352	ILE	0	0.005	0.010	56.457	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	VAL	0	0.020	0.008	55.988	0.001	0.001	0.000	0.000	0.000	0.000
343	A	354	LEU	0	-0.039	-0.022	52.966	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	ARG	1	0.915	0.968	56.552	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	356	GLU	-1	-0.890	-0.944	59.725	0.008	0.008	0.000	0.000	0.000	0.000
346	A	357	GLY	0	-0.033	-0.014	58.639	0.000	0.000	0.000	0.000	0.000	0.000
347	A	358	LEU	0	-0.020	-0.014	56.116	0.001	0.001	0.000	0.000	0.000	0.000
348	A	359	GLU	-1	-0.897	-0.952	60.027	0.009	0.009	0.000	0.000	0.000	0.000
349	A	360	LYS	1	0.924	0.967	61.553	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	361	THR	0	-0.076	-0.043	59.427	0.000	0.000	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.982	-0.995	62.866	0.012	0.012	0.000	0.000	0.000	0.000
352	A	363	ARG	1	0.826	0.912	60.347	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	364	PHE	0	-0.002	-0.010	57.575	0.000	0.000	0.000	0.000	0.000	0.000
354	A	365	ASN	0	-0.025	-0.017	62.734	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	366	ILE	0	0.005	0.001	60.734	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	VAL	0	-0.001	-0.004	60.270	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	368	SER	0	-0.009	-0.010	59.472	0.000	0.000	0.000	0.000	0.000	0.000
358	A	369	LYS	1	0.934	0.974	61.591	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	370	ASP	-1	-0.901	-0.967	62.065	0.006	0.006	0.000	0.000	0.000	0.000
360	A	371	GLU	-1	-0.790	-0.874	62.302	0.004	0.004	0.000	0.000	0.000	0.000
361	A	372	GLY	0	-0.005	0.001	60.533	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	VAL	0	-0.048	-0.029	54.011	0.000	0.000	0.000	0.000	0.000	0.000
363	A	374	PRO	0	0.004	0.002	53.572	0.001	0.001	0.000	0.000	0.000	0.000
364	A	375	LEU	0	-0.040	-0.015	53.478	0.001	0.001	0.000	0.000	0.000	0.000
365	A	376	VAL	0	0.019	0.014	54.668	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	ALA	0	0.019	0.008	55.473	0.001	0.001	0.000	0.000	0.000	0.000
367	A	378	PHE	0	-0.027	-0.012	54.532	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	379	SER	0	0.034	-0.015	58.413	0.000	0.000	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.032	-0.011	58.141	0.000	0.000	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.851	0.941	61.799	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.887	-0.927	64.965	0.016	0.016	0.000	0.000	0.000	0.000
372	A	383	SER	0	-0.001	0.009	61.716	0.000	0.000	0.000	0.000	0.000	0.000
373	A	384	SER	0	-0.061	-0.041	62.865	0.001	0.001	0.000	0.000	0.000	0.000
374	A	385	CYS	0	-0.074	-0.042	61.747	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	HIS	1	0.871	0.930	57.094	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	387	THR	0	0.030	0.025	56.087	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	388	GLU	-1	-0.751	-0.907	55.495	0.018	0.018	0.000	0.000	0.000	0.000
378	A	389	PHE	0	-0.003	-0.017	51.754	0.000	0.000	0.000	0.000	0.000	0.000
379	A	390	GLU	-1	-0.811	-0.896	51.035	0.025	0.025	0.000	0.000	0.000	0.000
380	A	391	ILE	0	0.021	0.007	51.091	0.001	0.001	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.085	-0.045	48.626	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	ASP	-1	-0.905	-0.958	46.653	0.031	0.031	0.000	0.000	0.000	0.000
383	A	394	MET	0	-0.073	-0.039	46.155	0.003	0.003	0.000	0.000	0.000	0.000
384	A	395	LEU	0	0.013	-0.006	46.682	0.001	0.001	0.000	0.000	0.000	0.000
385	A	396	ARG	1	0.951	0.989	40.781	-0.030	-0.030	0.000	0.000	0.000	0.000
386	A	397	ARG	1	0.891	0.955	41.879	-0.034	-0.034	0.000	0.000	0.000	0.000
387	A	398	TYR	0	-0.075	-0.036	41.568	0.002	0.002	0.000	0.000	0.000	0.000
388	A	399	GLY	0	-0.017	0.002	40.604	0.000	0.000	0.000	0.000	0.000	0.000
389	A	400	TRP	0	-0.061	-0.034	41.333	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	401	ILE	0	-0.034	-0.020	39.966	0.002	0.002	0.000	0.000	0.000	0.000
391	A	402	VAL	0	0.021	0.010	44.528	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	403	PRO	0	-0.022	0.016	47.789	0.001	0.001	0.000	0.000	0.000	0.000
393	A	404	ALA	0	0.058	0.026	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	TYR	0	-0.074	-0.041	51.954	0.001	0.001	0.000	0.000	0.000	0.000
395	A	406	THR	0	0.017	0.015	54.342	0.000	0.000	0.000	0.000	0.000	0.000
396	A	407	MET	0	-0.062	-0.023	57.502	0.000	0.000	0.000	0.000	0.000	0.000
397	A	408	PRO	0	0.065	0.031	58.637	0.001	0.001	0.000	0.000	0.000	0.000
398	A	409	PRO	0	-0.048	0.005	60.864	0.000	0.000	0.000	0.000	0.000	0.000
399	A	410	ASN	0	-0.018	-0.026	64.382	0.000	0.000	0.000	0.000	0.000	0.000
400	A	411	ALA	0	0.073	0.005	64.107	0.000	0.000	0.000	0.000	0.000	0.000
401	A	412	GLN	0	0.028	0.015	61.639	0.000	0.000	0.000	0.000	0.000	0.000
402	A	413	HIS	0	-0.065	-0.027	61.969	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	ILE	0	-0.029	0.001	61.801	0.000	0.000	0.000	0.000	0.000	0.000
404	A	415	THR	0	0.036	0.009	56.949	0.000	0.000	0.000	0.000	0.000	0.000
405	A	416	VAL	0	-0.035	0.025	56.187	0.000	0.000	0.000	0.000	0.000	0.000
406	A	417	LEU	0	-0.013	-0.006	52.375	0.001	0.001	0.000	0.000	0.000	0.000
407	A	418	ARG	1	0.862	0.924	49.134	-0.013	-0.013	0.000	0.000	0.000	0.000
408	A	419	VAL	0	-0.005	-0.011	50.081	0.001	0.001	0.000	0.000	0.000	0.000
409	A	420	VAL	0	-0.013	-0.004	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	421	ILE	0	-0.023	-0.002	49.118	0.001	0.001	0.000	0.000	0.000	0.000
411	A	422	ARG	1	0.859	0.914	42.588	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	423	GLU	-1	-0.828	-0.942	45.202	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	424	ASP	-1	-0.866	-0.893	41.893	0.007	0.007	0.000	0.000	0.000	0.000
414	A	425	PHE	0	0.019	0.013	44.504	0.002	0.002	0.000	0.000	0.000	0.000
415	A	426	SER	0	0.026	0.001	46.414	0.000	0.000	0.000	0.000	0.000	0.000
416	A	427	ARG	1	1.029	1.011	48.641	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	428	THR	0	-0.021	-0.010	46.990	0.000	0.000	0.000	0.000	0.000	0.000
418	A	429	LEU	0	-0.018	-0.014	43.581	0.001	0.001	0.000	0.000	0.000	0.000
419	A	430	ALA	0	0.042	0.022	47.874	0.001	0.001	0.000	0.000	0.000	0.000
420	A	431	GLU	-1	-0.927	-0.968	51.273	0.011	0.011	0.000	0.000	0.000	0.000
421	A	432	ARG	1	0.900	0.941	45.555	-0.020	-0.020	0.000	0.000	0.000	0.000
422	A	433	LEU	0	0.017	0.026	48.872	0.001	0.001	0.000	0.000	0.000	0.000
423	A	434	VAL	0	0.040	0.025	50.385	0.001	0.001	0.000	0.000	0.000	0.000
424	A	435	ILE	0	-0.013	-0.002	51.354	0.001	0.001	0.000	0.000	0.000	0.000
425	A	436	ASP	-1	-0.878	-0.953	47.191	0.024	0.024	0.000	0.000	0.000	0.000
426	A	437	ILE	0	0.013	0.009	50.575	0.001	0.001	0.000	0.000	0.000	0.000
427	A	438	GLU	-1	-0.928	-0.965	53.085	0.016	0.016	0.000	0.000	0.000	0.000
428	A	439	LYS	1	0.817	0.905	48.745	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	440	VAL	0	0.033	0.032	50.113	0.001	0.001	0.000	0.000	0.000	0.000
430	A	441	MET	0	-0.023	-0.011	52.670	0.000	0.000	0.000	0.000	0.000	0.000
431	A	442	ARG	1	0.941	0.965	54.247	-0.021	-0.021	0.000	0.000	0.000	0.000
432	A	443	GLU	-1	-0.910	-0.952	49.748	0.030	0.030	0.000	0.000	0.000	0.000
433	A	444	LEU	0	-0.021	-0.017	53.987	0.001	0.001	0.000	0.000	0.000	0.000
434	A	445	ASP	-1	-0.860	-0.909	56.233	0.019	0.019	0.000	0.000	0.000	0.000
435	A	446	GLU	-1	-0.972	-0.978	56.800	0.022	0.022	0.000	0.000	0.000	0.000
436	A	447	LEU	0	-0.076	-0.037	53.090	0.002	0.002	0.000	0.000	0.000	0.000
437	A	448	PRO	0	-0.044	-0.013	56.400	-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)