FMO DATABASE

FMODB ID: 6NJ1Z

Calculation Name: 1BW0-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: 1BW0

Chain ID: A

ChEMBL ID:

UniProt ID: P33447

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7363441.959355
FMO2-HF: Nuclear repulsion	7200481.911479
FMO2-HF: Total energy	-162960.047875
FMO2-MP2: Total energy	-163429.627427

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:TRP)

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

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.
-0.735	1.958	0.34	-1.105	-1.928	-0.003

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

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 : -0.044

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	VAL	0	-0.012	0.002	2.525	-0.953	1.701	0.341	-1.102	-1.893	-0.003
4	A	7	SER	0	0.016	0.009	5.227	0.014	0.053	-0.001	-0.003	-0.035	0.000
5	A	8	MET	0	-0.034	-0.004	9.000	0.137	0.137	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.047	0.026	11.885	0.005	0.005	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.074	0.010	14.214	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	11	HIS	0	-0.050	-0.018	17.449	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.025	0.001	15.723	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.015	-0.012	17.218	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.045	-0.011	18.231	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.035	-0.006	20.916	0.002	0.002	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.037	0.015	22.428	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	17	ASN	0	0.036	0.021	25.137	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.051	0.027	27.805	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.033	0.014	30.131	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.958	0.969	23.019	0.045	0.045	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.005	0.019	26.134	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.011	0.003	27.483	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.056	-0.029	30.597	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.955	-0.984	25.483	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	25	ASN	0	-0.048	-0.021	25.270	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.038	-0.003	28.346	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.947	0.970	31.452	0.083	0.083	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.000	0.002	31.613	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.008	-0.003	34.610	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	PRO	0	-0.005	0.005	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.013	0.000	40.326	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.004	0.004	42.805	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.879	0.936	44.092	0.041	0.041	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.036	0.027	43.632	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.008	0.014	37.958	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ILE	0	0.005	0.012	42.062	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.904	0.956	34.663	0.045	0.045	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.026	0.017	40.882	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.020	0.007	36.908	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.015	-0.001	35.921	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.006	0.013	37.800	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.870	-0.941	37.806	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.015	-0.013	39.785	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.042	-0.033	40.034	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.037	-0.010	38.715	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.756	-0.851	42.354	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.894	0.947	45.389	0.017	0.017	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.020	0.004	47.051	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.032	-0.010	46.593	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.009	-0.002	46.852	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	THR	0	0.028	0.033	44.606	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.015	-0.012	47.125	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.020	-0.010	48.721	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.020	0.020	50.455	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.026	0.013	43.677	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.031	-0.018	45.420	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.886	0.946	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	LYS	1	1.034	1.043	46.264	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.007	0.001	39.973	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.934	0.948	43.457	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.857	-0.931	45.140	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.029	-0.006	42.840	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.041	-0.030	39.946	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.928	-0.964	42.098	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.090	-0.036	44.418	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.053	-0.023	40.601	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.925	-0.953	41.923	0.016	0.016	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.087	-0.042	40.470	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.031	0.016	36.144	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.007	0.010	35.036	0.002	0.002	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.007	0.003	28.794	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.004	-0.003	34.619	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.030	0.000	35.038	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	THR	0	0.037	0.018	31.158	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.003	0.009	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.070	0.031	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.003	0.000	38.386	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	PRO	0	-0.041	-0.039	41.205	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.908	-0.944	44.545	0.015	0.015	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.045	0.032	41.913	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.896	0.948	40.686	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.857	-0.945	44.262	0.019	0.019	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.010	0.015	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.012	0.003	42.979	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.024	-0.010	46.425	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.004	-0.014	48.757	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	TRP	0	0.045	0.016	47.233	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.009	-0.016	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.831	0.929	50.425	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.020	-0.024	53.492	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.045	-0.003	52.455	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	PHE	0	-0.026	-0.029	49.268	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.033	0.006	53.295	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.003	0.001	55.753	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.897	0.957	59.148	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.916	-0.965	59.675	0.012	0.012	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.904	-0.967	60.613	0.014	0.014	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.024	0.017	55.917	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.899	0.984	55.493	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.045	-0.022	55.072	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.038	-0.051	52.522	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.009	0.019	49.253	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.041	0.009	48.515	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.989	0.994	46.625	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.974	-0.996	44.798	0.030	0.030	0.000	0.000	0.000	0.000
103	A	106	ASN	0	-0.045	-0.011	43.682	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.027	0.000	41.599	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.046	-0.023	35.944	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.033	-0.016	36.975	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.006	0.004	33.268	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.000	0.010	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.007	-0.006	31.756	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.041	-0.005	34.045	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.023	-0.059	30.175	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	HIS	0	-0.007	-0.001	28.621	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.095	0.034	30.898	0.004	0.004	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.004	-0.004	32.628	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.025	-0.003	26.387	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	MET	0	-0.044	-0.018	30.448	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.003	-0.002	31.927	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.004	-0.016	32.019	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.029	-0.035	27.833	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.057	-0.008	30.901	0.005	0.005	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.069	-0.039	33.357	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	CYS	0	-0.073	-0.015	33.079	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.880	-0.938	30.542	0.081	0.081	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.007	-0.015	27.393	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.070	-0.029	29.506	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.858	-0.917	32.273	0.054	0.054	0.000	0.000	0.000	0.000
127	A	130	TYR	0	-0.047	-0.028	34.122	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.005	0.000	36.134	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.021	-0.011	37.753	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.003	-0.007	36.167	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.032	0.030	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.057	-0.010	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.049	-0.018	41.364	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.011	0.027	39.572	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	PHE	0	-0.023	-0.023	34.904	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.047	0.003	32.738	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	HIS	0	0.007	0.012	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	141	TYR	0	0.023	-0.010	31.489	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.810	-0.914	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.087	-0.047	26.579	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.016	-0.002	27.123	0.003	0.003	0.000	0.000	0.000	0.000
142	A	145	CYS	0	0.007	-0.003	27.869	0.006	0.006	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.959	0.988	26.525	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.002	0.004	23.232	0.004	0.004	0.000	0.000	0.000	0.000
145	A	148	TYR	0	-0.016	-0.009	23.577	0.012	0.012	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.006	0.004	26.100	0.006	0.006	0.000	0.000	0.000	0.000
147	A	150	ILE	0	-0.039	-0.017	27.347	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.004	-0.002	30.953	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	MET	0	-0.037	-0.030	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.024	0.025	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	PHE	0	-0.032	-0.028	35.207	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.004	-0.017	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.102	-0.094	43.967	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	CYS	0	-0.030	-0.009	46.190	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.883	0.940	47.901	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.010	0.002	49.220	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.917	-0.973	51.788	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	ASN	0	-0.014	-0.003	54.262	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.825	-0.911	54.316	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	TRP	0	-0.035	-0.049	47.181	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.953	-0.966	49.688	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.017	-0.015	48.337	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.839	-0.917	49.220	0.007	0.007	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.018	-0.008	49.995	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.883	-0.950	51.192	0.012	0.012	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.922	-0.935	46.675	0.007	0.007	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.010	-0.005	46.020	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.825	0.916	47.309	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.898	0.940	48.341	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.010	-0.002	42.785	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.906	0.995	44.014	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.805	-0.896	41.456	0.033	0.033	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.941	-0.983	43.048	0.038	0.038	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.853	0.921	36.892	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	178	THR	0	0.000	-0.008	38.434	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.910	0.970	37.554	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.003	-0.004	37.121	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	LEU	0	0.005	0.019	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.004	0.011	36.854	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.034	0.038	41.355	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.030	-0.028	41.090	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	ASN	0	0.014	0.042	43.865	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.078	0.003	46.833	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	SER	0	-0.028	0.014	44.578	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.061	-0.001	39.020	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	PRO	0	-0.001	-0.022	40.545	0.002	0.002	0.000	0.000	0.000	0.000
187	A	190	CYS	0	-0.024	-0.040	42.667	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.023	0.025	46.206	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.004	0.007	48.094	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	ASN	0	0.011	-0.033	49.512	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	PHE	0	-0.004	0.000	48.103	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	SER	0	0.044	0.031	52.979	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ARG	1	0.897	0.921	55.842	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.916	0.959	57.010	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	198	HIS	0	0.092	0.066	51.817	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.011	0.007	51.267	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.923	-0.964	53.165	0.013	0.013	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.840	-0.937	55.211	0.011	0.011	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.013	0.005	48.715	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.049	-0.023	50.827	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.839	0.921	51.947	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.021	0.017	50.253	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.010	0.005	48.091	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.878	-0.951	49.613	0.021	0.021	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.911	-0.950	52.134	0.019	0.019	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.033	-0.022	47.534	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.845	0.931	48.372	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.030	-0.010	43.062	0.002	0.002	0.000	0.000	0.000	0.000
209	A	212	PRO	0	0.012	0.019	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.002	-0.012	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.008	-0.008	37.131	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.009	-0.024	41.743	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.765	-0.855	39.296	0.010	0.010	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.690	-0.826	41.816	0.011	0.011	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.009	-0.001	38.879	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	TYR	0	-0.047	-0.074	40.826	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.029	0.024	45.762	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.006	-0.005	48.248	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	MET	0	-0.107	-0.030	47.186	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.018	-0.013	50.696	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	PHE	0	-0.014	-0.020	51.413	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.941	0.973	55.988	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.037	0.031	59.409	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.877	0.936	60.598	0.006	0.006	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.809	-0.941	61.787	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	PRO	0	-0.013	0.003	61.730	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.075	-0.030	63.229	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.002	0.036	58.332	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	THR	0	-0.032	-0.041	57.188	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	PHE	0	0.015	0.015	48.629	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.036	-0.017	53.281	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	SER	0	0.023	0.019	49.100	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	VAL	0	0.011	-0.015	47.163	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.015	-0.015	49.570	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.798	-0.870	51.157	0.012	0.012	0.000	0.000	0.000	0.000
236	A	239	PHE	0	-0.019	-0.024	53.436	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.915	-0.955	54.954	0.020	0.020	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.000	-0.017	52.266	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.004	0.017	53.085	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.026	0.020	47.715	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	PRO	0	-0.004	0.020	44.974	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.887	0.935	45.199	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.014	-0.002	39.133	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	ILE	0	-0.003	-0.009	42.434	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.047	-0.004	37.253	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.027	0.009	40.747	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.000	-0.023	40.222	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	THR	0	0.023	0.030	40.693	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.012	-0.004	38.168	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	LLP	-1	-0.753	-0.788	33.416	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.119	0.032	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	LEU	0	0.013	0.014	44.711	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	VAL	0	-0.033	-0.014	43.086	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	VAL	0	0.010	0.009	40.194	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.039	0.008	36.792	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.002	0.004	34.296	0.002	0.002	0.000	0.000	0.000	0.000
257	A	260	TRP	0	-0.023	-0.021	34.085	0.002	0.002	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.724	0.860	31.039	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	262	LEU	0	0.057	0.026	34.246	0.004	0.004	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.019	-0.021	36.789	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	TRP	0	0.006	-0.004	37.753	0.002	0.002	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.003	-0.003	35.497	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.002	0.008	39.790	0.001	0.001	0.000	0.000	0.000	0.000
264	A	267	TYR	0	-0.021	-0.011	42.358	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.001	-0.014	44.143	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	ASP	-1	-0.747	-0.872	46.894	0.032	0.032	0.000	0.000	0.000	0.000
267	A	270	PRO	0	0.008	0.000	48.889	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	HIS	0	-0.058	-0.022	52.161	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLY	0	-0.023	0.010	48.896	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	ASN	0	-0.043	-0.043	48.603	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.026	-0.024	44.559	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.017	0.011	43.231	0.001	0.001	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.003	-0.014	39.191	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.017	0.022	37.246	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.018	0.012	38.130	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.925	-0.965	36.992	0.057	0.057	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.052	0.015	34.567	0.003	0.003	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.004	-0.010	33.471	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.941	0.974	34.039	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.869	0.937	31.330	-0.071	-0.071	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.067	0.037	28.530	0.004	0.004	0.000	0.000	0.000	0.000
282	A	285	GLY	0	0.011	0.012	28.772	0.001	0.001	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.086	-0.048	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.023	0.002	23.651	0.005	0.005	0.000	0.000	0.000	0.000
285	A	288	VAL	0	-0.039	-0.019	24.553	0.003	0.003	0.000	0.000	0.000	0.000
286	A	289	CYS	0	-0.056	-0.024	26.444	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.013	0.013	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.001	0.011	30.978	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	CYS	0	0.046	0.025	33.252	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	THR	0	0.030	0.001	34.070	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.032	0.014	36.726	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.009	-0.007	36.955	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	296	GLN	0	-0.039	-0.040	35.658	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.002	0.003	40.154	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	ALA	0	0.005	-0.001	42.570	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.015	0.004	41.918	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.042	0.006	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.861	-0.924	47.986	0.006	0.006	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.037	-0.014	46.049	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	303	LEU	0	-0.029	-0.017	45.555	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.037	-0.027	49.227	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ASN	0	-0.029	-0.015	51.765	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.091	-0.022	50.132	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.019	0.011	52.980	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	GLN	0	0.028	0.011	54.354	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.857	-0.943	55.918	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	HIS	0	-0.089	-0.045	49.888	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.005	-0.009	49.701	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	312	ASP	-1	-0.842	-0.924	52.648	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	313	GLN	0	-0.043	-0.033	55.263	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	314	ILE	0	-0.049	-0.016	48.604	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	315	VAL	0	-0.009	-0.005	51.176	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	316	ALA	0	0.028	0.018	52.752	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	317	LYS	1	0.954	0.978	52.670	0.009	0.009	0.000	0.000	0.000	0.000
315	A	318	ILE	0	-0.045	-0.007	48.426	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.834	-0.919	51.875	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.953	-0.962	54.793	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.009	-0.036	51.243	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	322	ALA	0	-0.043	-0.027	51.662	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	323	MET	0	-0.038	-0.025	52.616	0.000	0.000	0.000	0.000	0.000	0.000
321	A	324	TYR	0	0.000	0.008	54.109	0.000	0.000	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.002	-0.002	48.440	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	326	TYR	0	-0.004	-0.016	53.164	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	ASN	0	-0.042	-0.022	54.542	0.000	0.000	0.000	0.000	0.000	0.000
325	A	328	HIS	0	-0.032	-0.013	55.354	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.017	-0.018	49.955	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.018	0.008	53.637	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	331	GLU	-1	-0.889	-0.903	56.158	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	332	CYS	0	-0.075	-0.023	52.815	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	333	ILE	0	0.035	-0.001	54.514	0.001	0.001	0.000	0.000	0.000	0.000
331	A	334	GLY	0	0.038	0.011	52.380	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	335	LEU	0	-0.023	0.018	48.398	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	ALA	0	0.045	0.025	51.858	0.001	0.001	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.009	0.020	51.459	0.000	0.000	0.000	0.000	0.000	0.000
335	A	338	THR	0	-0.020	-0.002	50.356	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	MET	0	-0.042	-0.037	52.581	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	PRO	0	-0.003	0.016	50.615	0.001	0.001	0.000	0.000	0.000	0.000
338	A	341	ARG	1	0.863	0.911	52.062	0.003	0.003	0.000	0.000	0.000	0.000
339	A	342	GLY	0	0.058	0.032	51.205	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	ALA	0	-0.062	-0.004	45.677	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	344	MET	0	-0.028	-0.003	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	345	TYR	0	-0.035	-0.033	40.748	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.038	0.028	45.963	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	MET	0	-0.002	0.021	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	348	SER	0	0.007	-0.007	46.764	0.001	0.001	0.000	0.000	0.000	0.000
346	A	349	ARG	1	0.947	0.976	47.294	0.010	0.010	0.000	0.000	0.000	0.000
347	A	350	ILE	0	-0.021	-0.018	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.943	-0.980	48.676	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	352	LEU	0	-0.036	-0.041	45.153	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	353	GLU	-1	-0.873	-0.926	49.190	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	354	LYS	1	0.826	0.925	52.248	0.016	0.016	0.000	0.000	0.000	0.000
352	A	355	TYR	0	0.001	-0.026	48.512	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	356	ARG	1	0.886	0.962	50.666	0.032	0.032	0.000	0.000	0.000	0.000
354	A	357	ASP	-1	-0.887	-0.945	45.982	-0.037	-0.037	0.000	0.000	0.000	0.000
355	A	358	ILE	0	-0.078	-0.014	44.195	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	359	LYS	1	1.007	1.010	42.776	0.035	0.035	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.022	0.000	39.116	0.003	0.003	0.000	0.000	0.000	0.000
358	A	361	ASP	-1	-0.768	-0.866	39.823	-0.028	-0.028	0.000	0.000	0.000	0.000
359	A	362	VAL	0	0.047	-0.002	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	363	GLU	-1	-0.801	-0.916	38.431	-0.042	-0.042	0.000	0.000	0.000	0.000
361	A	364	PHE	0	0.004	0.005	40.119	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	365	PHE	0	-0.037	-0.022	34.492	0.000	0.000	0.000	0.000	0.000	0.000
363	A	366	GLU	-1	-0.923	-0.970	34.370	-0.060	-0.060	0.000	0.000	0.000	0.000
364	A	367	LYS	1	0.943	0.977	38.420	0.043	0.043	0.000	0.000	0.000	0.000
365	A	368	LEU	0	0.007	0.019	41.699	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	LEU	0	-0.020	-0.010	35.920	0.000	0.000	0.000	0.000	0.000	0.000
367	A	370	GLU	-1	-0.974	-0.992	39.048	-0.060	-0.060	0.000	0.000	0.000	0.000
368	A	371	GLU	-1	-0.771	-0.887	40.410	-0.043	-0.043	0.000	0.000	0.000	0.000
369	A	372	GLU	-1	-0.837	-0.909	44.010	-0.036	-0.036	0.000	0.000	0.000	0.000
370	A	373	ASN	0	-0.016	-0.005	40.140	0.000	0.000	0.000	0.000	0.000	0.000
371	A	374	VAL	0	0.002	-0.006	42.352	0.002	0.002	0.000	0.000	0.000	0.000
372	A	375	GLN	0	0.044	0.021	35.035	0.002	0.002	0.000	0.000	0.000	0.000
373	A	376	VAL	0	0.040	0.025	40.171	0.002	0.002	0.000	0.000	0.000	0.000
374	A	377	LEU	0	-0.019	-0.018	35.729	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	378	PRO	0	0.030	0.041	36.270	0.003	0.003	0.000	0.000	0.000	0.000
376	A	379	GLY	0	0.075	0.021	38.247	0.001	0.001	0.000	0.000	0.000	0.000
377	A	380	THR	0	-0.029	-0.049	35.525	0.003	0.003	0.000	0.000	0.000	0.000
378	A	381	ILE	0	-0.073	-0.023	33.368	0.001	0.001	0.000	0.000	0.000	0.000
379	A	382	PHE	0	-0.001	-0.013	35.150	0.002	0.002	0.000	0.000	0.000	0.000
380	A	383	HIS	1	0.847	0.917	34.262	0.009	0.009	0.000	0.000	0.000	0.000
381	A	384	ALA	0	0.011	0.004	38.782	0.002	0.002	0.000	0.000	0.000	0.000
382	A	385	PRO	0	0.043	0.008	40.186	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	386	GLY	0	-0.013	0.001	42.137	0.002	0.002	0.000	0.000	0.000	0.000
384	A	387	PHE	0	-0.018	-0.003	43.732	0.001	0.001	0.000	0.000	0.000	0.000
385	A	388	THR	0	-0.046	-0.025	42.263	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	389	ARG	1	0.906	0.970	38.318	0.019	0.019	0.000	0.000	0.000	0.000
387	A	390	LEU	0	0.015	0.008	42.308	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.027	-0.014	41.432	0.002	0.002	0.000	0.000	0.000	0.000
389	A	392	THR	0	-0.011	-0.005	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	393	THR	0	0.057	0.017	44.220	0.000	0.000	0.000	0.000	0.000	0.000
391	A	394	ARG	1	0.797	0.884	43.102	0.027	0.027	0.000	0.000	0.000	0.000
392	A	395	PRO	0	0.067	0.036	47.750	0.001	0.001	0.000	0.000	0.000	0.000
393	A	396	VAL	0	0.093	0.050	51.008	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	397	GLU	-1	-0.972	-1.001	52.893	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	398	VAL	0	-0.001	0.006	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	399	TYR	0	0.004	-0.016	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	400	ARG	1	0.924	0.978	50.870	0.019	0.019	0.000	0.000	0.000	0.000
398	A	401	GLU	-1	-0.831	-0.902	49.833	-0.032	-0.032	0.000	0.000	0.000	0.000
399	A	402	ALA	0	-0.011	-0.020	47.457	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	403	VAL	0	-0.002	-0.017	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	404	GLU	-1	-0.947	-0.955	51.831	-0.025	-0.025	0.000	0.000	0.000	0.000
402	A	405	ARG	1	0.751	0.867	44.990	0.036	0.036	0.000	0.000	0.000	0.000
403	A	406	ILE	0	0.008	-0.004	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	407	LYS	1	0.898	0.923	49.738	0.020	0.020	0.000	0.000	0.000	0.000
405	A	408	ALA	0	-0.028	-0.012	52.161	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	PHE	0	-0.032	-0.016	45.239	0.000	0.000	0.000	0.000	0.000	0.000
407	A	410	CYS	0	-0.028	-0.013	50.178	0.000	0.000	0.000	0.000	0.000	0.000
408	A	411	GLN	0	-0.025	-0.030	51.724	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	ARG	1	0.768	0.891	47.832	0.037	0.037	0.000	0.000	0.000	0.000
410	A	413	HIS	1	0.741	0.831	46.241	0.036	0.036	0.000	0.000	0.000	0.000
411	A	414	ALA	0	0.021	0.034	51.192	0.000	0.000	0.000	0.000	0.000	0.000
412	A	415	ALA	0	-0.036	-0.012	53.961	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:TRP)