FMO DATABASE

FMODB ID: 6NVMZ

Calculation Name: 3NDN-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: 3NDN

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGB5

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	401
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6444137.776335
FMO2-HF: Nuclear repulsion	6293036.755184
FMO2-HF: Total energy	-151101.021152
FMO2-MP2: Total energy	-151541.533641

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
-22.412	-24.139	22.57	-11.694	-9.151	-0.061

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.027

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	8	ARG	1	0.875	0.924	2.476	1.706	5.559	0.173	-2.118	-1.908	0.006
4	A	9	THR	0	0.007	0.018	2.554	-1.407	0.481	1.183	-1.104	-1.967	0.008
5	A	10	PRO	0	0.076	0.046	4.734	-1.307	-1.237	-0.001	-0.020	-0.050	0.000
6	A	11	LYS	1	0.774	0.878	7.546	0.628	0.628	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.020	0.016	11.110	0.048	0.048	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.009	-0.013	12.620	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	14	PRO	0	-0.022	-0.020	16.459	0.039	0.039	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.836	-0.915	19.191	0.207	0.207	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.017	-0.007	20.538	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.074	-0.025	19.582	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.047	0.027	22.769	0.009	0.009	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.018	-0.021	23.133	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.036	0.013	23.432	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.050	-0.024	21.459	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.011	-0.002	18.501	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.038	0.023	19.344	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.029	-0.018	21.662	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.924	0.961	18.859	0.060	0.060	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.070	0.042	16.031	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.025	0.002	12.225	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.048	-0.013	12.038	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.019	-0.011	7.353	0.016	0.016	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.845	0.937	11.066	0.291	0.291	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.038	-0.056	11.712	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.003	-0.013	13.162	0.043	0.043	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.065	-0.032	13.976	0.073	0.073	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.963	-0.972	15.544	-0.362	-0.362	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.785	-0.840	15.947	-0.578	-0.578	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.022	-0.031	18.897	0.006	0.006	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.017	-0.004	20.635	0.023	0.023	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.761	-0.862	16.852	-0.264	-0.264	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.030	0.022	16.019	0.028	0.028	0.000	0.000	0.000	0.000
35	A	40	MET	0	-0.001	0.015	17.167	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.010	0.000	13.458	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.006	-0.007	16.997	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	43	THR	0	0.018	0.008	16.123	0.035	0.035	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.017	0.028	18.193	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.023	0.010	16.496	0.010	0.010	0.000	0.000	0.000	0.000
41	A	46	TYR	0	-0.014	-0.001	12.562	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.038	0.023	14.032	0.072	0.072	0.000	0.000	0.000	0.000
43	A	48	TYR	0	0.020	-0.009	11.561	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.025	0.020	12.293	0.058	0.058	0.000	0.000	0.000	0.000
45	A	50	SER	0	0.023	0.002	13.865	0.063	0.063	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.062	0.022	15.352	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.070	0.043	15.208	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.014	0.000	9.817	0.008	0.008	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.000	0.007	11.491	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.934	-0.967	13.695	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.861	0.900	10.710	-0.204	-0.204	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.047	-0.038	9.507	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.067	-0.038	10.496	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.034	-0.005	13.255	0.027	0.027	0.000	0.000	0.000	0.000
55	A	60	GLY	0	-0.012	0.004	10.224	0.070	0.070	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.832	-0.895	9.356	0.397	0.397	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.044	-0.024	5.625	0.340	0.340	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.733	-0.842	1.650	-24.302	-31.855	21.216	-8.447	-5.216	-0.075
59	A	64	HIS	1	0.853	0.939	4.876	1.296	1.311	-0.001	-0.005	-0.010	0.000
60	A	65	TYR	0	0.010	0.000	6.622	0.300	0.300	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.000	0.007	9.651	0.063	0.063	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.013	-0.034	13.076	0.068	0.068	0.000	0.000	0.000	0.000
63	A	68	SER	0	0.011	-0.025	15.160	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.846	0.944	16.193	0.185	0.185	0.000	0.000	0.000	0.000
65	A	70	TYR	0	0.028	0.008	13.072	0.031	0.031	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.060	0.024	11.749	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.025	-0.027	12.521	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.024	0.023	9.790	0.069	0.069	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.021	0.006	11.159	0.057	0.057	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.019	-0.005	14.377	0.067	0.067	0.000	0.000	0.000	0.000
71	A	76	SER	0	0.017	0.011	9.666	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.025	0.007	11.751	0.102	0.102	0.000	0.000	0.000	0.000
73	A	78	PHE	0	0.010	-0.004	13.300	0.075	0.075	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.842	-0.932	13.028	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.798	-0.868	11.157	0.497	0.497	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.742	0.852	13.481	0.151	0.151	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.027	0.001	16.650	0.016	0.016	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.796	0.866	12.872	-0.391	-0.391	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.066	-0.036	14.089	0.011	0.011	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.034	-0.005	17.666	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.795	-0.882	20.866	0.080	0.080	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.003	0.013	19.642	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.007	0.015	18.726	0.021	0.021	0.000	0.000	0.000	0.000
84	A	89	PRO	0	-0.015	-0.010	16.781	0.044	0.044	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.041	-0.019	14.536	0.084	0.084	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.006	-0.007	14.613	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	92	PHE	0	-0.007	-0.001	13.893	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.003	0.004	16.670	0.011	0.011	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.048	-0.051	18.680	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.015	-0.023	21.988	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.064	-0.065	24.747	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.121	0.048	26.140	0.003	0.003	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.051	-0.026	27.903	0.010	0.010	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.046	-0.008	25.827	0.005	0.005	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.028	0.031	24.348	0.004	0.004	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.054	0.031	25.466	0.011	0.011	0.000	0.000	0.000	0.000
97	A	102	PHE	0	-0.032	-0.016	28.474	0.007	0.007	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.033	-0.036	23.093	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.019	-0.027	24.641	0.010	0.010	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.044	0.026	25.571	0.011	0.011	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.032	0.015	28.330	0.004	0.004	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.105	-0.058	23.580	0.002	0.002	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.040	-0.028	25.547	0.015	0.015	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.046	-0.011	28.278	0.002	0.002	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.006	-0.001	31.433	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.041	-0.032	32.945	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.002	0.005	36.525	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.839	-0.886	33.047	0.057	0.057	0.000	0.000	0.000	0.000
109	A	114	ARG	1	0.810	0.892	35.891	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.004	0.001	33.788	0.005	0.005	0.000	0.000	0.000	0.000
111	A	116	VAL	0	-0.012	0.001	36.588	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.029	0.004	37.009	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.030	0.015	38.156	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.783	0.873	40.143	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.040	-0.015	42.383	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.032	-0.004	36.824	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.001	-0.019	35.212	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.030	0.009	38.168	0.001	0.001	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.010	-0.011	35.737	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	CYS	0	-0.015	0.001	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.055	0.043	35.808	0.003	0.003	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.019	0.033	38.564	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.020	-0.016	32.617	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	CYS	0	-0.002	-0.002	35.719	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	SER	0	-0.040	-0.030	37.234	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.933	-0.960	39.873	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.069	-0.042	34.711	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.036	0.013	32.126	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.030	0.026	36.248	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.862	0.952	37.458	0.012	0.012	0.000	0.000	0.000	0.000
131	A	136	TRP	0	-0.053	-0.039	34.681	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.008	-0.002	36.960	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.027	0.011	34.567	0.003	0.003	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.048	-0.044	37.689	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.005	-0.018	38.614	0.005	0.005	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.043	-0.011	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	142	PHE	0	0.011	-0.005	39.799	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.006	0.014	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.809	-0.891	43.351	0.019	0.019	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.016	0.001	41.843	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.760	-0.849	42.437	0.027	0.027	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.798	-0.865	45.025	0.032	0.032	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.028	0.000	41.578	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.006	-0.013	44.881	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.077	-0.068	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	TRP	0	-0.012	-0.010	37.832	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.923	-0.954	42.719	0.048	0.048	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.862	0.915	44.517	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.027	0.006	42.815	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	LEU	0	0.017	0.007	37.950	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.044	-0.017	41.518	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.040	-0.019	42.078	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.007	0.000	38.206	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.031	-0.013	35.807	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.030	0.032	31.998	0.004	0.004	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.013	-0.006	31.153	0.007	0.007	0.000	0.000	0.000	0.000
157	A	162	VAL	0	0.036	0.011	32.197	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.012	0.007	30.691	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	PHE	0	0.011	-0.012	33.498	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.767	-0.877	33.599	0.009	0.009	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.015	0.010	35.274	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.024	0.005	35.600	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.021	0.012	38.045	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.014	0.014	39.377	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	170	PRO	0	0.006	-0.010	41.170	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	MET	0	0.017	0.003	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.058	-0.022	42.233	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.024	-0.012	43.543	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.003	-0.014	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.015	0.008	38.053	0.000	0.000	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.810	-0.895	38.278	0.057	0.057	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.029	0.010	32.402	0.002	0.002	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.021	0.035	35.179	0.005	0.005	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.003	-0.008	36.226	0.003	0.003	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.004	-0.008	36.197	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.031	-0.025	31.846	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.942	-0.957	34.734	0.090	0.090	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.034	-0.021	36.976	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.014	-0.010	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	HIS	0	-0.029	-0.034	29.514	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.029	-0.004	34.189	0.003	0.003	0.000	0.000	0.000	0.000
182	A	187	ALA	0	-0.037	-0.008	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.042	-0.027	33.778	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.045	-0.006	32.280	0.004	0.004	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.803	0.883	24.673	-0.152	-0.152	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.005	-0.007	29.534	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.032	-0.019	27.419	0.007	0.007	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.013	-0.001	28.512	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.796	-0.901	28.634	0.009	0.009	0.000	0.000	0.000	0.000
190	A	195	ASN	0	0.034	-0.005	28.476	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.028	-0.019	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.025	-0.005	31.405	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.017	0.018	33.043	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	199	THR	0	0.001	-0.003	29.012	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.054	0.026	24.846	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.026	-0.002	26.803	0.008	0.008	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.059	-0.016	29.688	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	GLN	0	0.005	-0.008	31.258	0.003	0.003	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.032	-0.015	27.192	0.007	0.007	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.037	0.025	27.229	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.030	0.001	22.363	0.004	0.004	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.043	-0.026	25.985	0.006	0.006	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.039	-0.014	28.256	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.023	0.014	28.782	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.034	-0.011	27.351	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.746	-0.846	25.336	0.139	0.139	0.000	0.000	0.000	0.000
207	A	212	VAL	0	-0.039	-0.031	23.510	0.013	0.013	0.000	0.000	0.000	0.000
208	A	213	VAL	0	-0.005	0.011	23.892	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.056	-0.027	23.811	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	TYR	0	-0.024	-0.039	23.789	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	216	SER	0	-0.009	-0.045	25.662	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	217	GLY	0	-0.051	-0.047	25.502	0.006	0.006	0.000	0.000	0.000	0.000
213	A	218	THR	0	0.010	-0.039	26.441	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	219	LLP	-1	-0.759	-0.744	29.591	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	220	HIS	0	0.075	0.031	30.137	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.030	0.004	23.696	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.716	-0.845	27.085	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.013	-0.008	28.380	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.069	-0.041	31.626	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.009	0.030	32.482	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.777	0.879	29.499	0.091	0.091	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.057	-0.034	26.000	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	228	LEU	0	0.045	0.025	28.425	0.008	0.008	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.003	-0.005	24.584	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.023	0.017	23.389	0.013	0.013	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.023	-0.008	20.013	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.001	0.015	20.367	0.006	0.006	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.002	-0.007	19.020	0.007	0.007	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.072	0.032	19.165	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.816	-0.895	18.697	0.243	0.243	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.881	0.913	12.299	-0.508	-0.508	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.905	-0.950	16.018	0.221	0.221	0.000	0.000	0.000	0.000
233	A	238	TYR	0	0.037	0.001	17.964	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.010	-0.002	14.798	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.860	-0.944	12.589	0.326	0.326	0.000	0.000	0.000	0.000
236	A	241	GLY	0	-0.015	0.001	15.312	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.065	-0.017	18.681	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.065	0.038	19.083	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.058	0.053	12.645	-0.091	-0.091	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.919	0.959	17.590	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.033	0.023	20.351	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.007	0.027	18.406	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	248	ARG	1	0.825	0.902	13.141	0.104	0.104	0.000	0.000	0.000	0.000
244	A	249	HIS	0	-0.045	-0.023	19.415	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	250	THR	0	-0.038	-0.031	23.176	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	GLY	0	-0.016	0.001	21.984	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	252	PRO	0	0.020	0.031	22.915	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.002	-0.018	19.625	0.007	0.007	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.021	0.023	19.139	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	SER	0	0.003	0.000	19.523	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.050	0.007	17.786	0.012	0.012	0.000	0.000	0.000	0.000
252	A	257	PHE	0	0.015	0.003	19.190	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	ASN	0	0.002	-0.016	22.597	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.062	0.025	17.830	0.014	0.014	0.000	0.000	0.000	0.000
255	A	260	TRP	0	-0.035	-0.017	19.538	0.026	0.026	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.013	0.004	20.704	0.014	0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.003	0.003	21.911	0.015	0.015	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.048	-0.016	16.890	0.018	0.018	0.000	0.000	0.000	0.000
259	A	264	LYS	1	0.809	0.864	20.518	0.192	0.192	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.024	0.028	23.345	0.013	0.013	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.022	-0.020	20.112	0.014	0.014	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.837	-0.868	21.681	-0.128	-0.128	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.019	-0.008	24.668	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.010	0.009	26.041	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.022	0.002	27.943	0.005	0.005	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.034	0.014	29.643	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.812	0.907	28.105	0.051	0.051	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.050	0.022	31.077	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	GLN	0	-0.008	-0.002	33.714	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.057	-0.038	35.605	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	SER	0	0.026	-0.005	36.903	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ASN	0	0.002	0.008	37.325	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.026	-0.015	39.208	0.001	0.001	0.000	0.000	0.000	0.000
274	A	279	SER	0	-0.028	-0.026	41.625	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.011	-0.003	41.722	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	GLN	0	-0.066	-0.037	43.361	0.002	0.002	0.000	0.000	0.000	0.000
277	A	282	ARG	1	0.871	0.901	45.149	0.009	0.009	0.000	0.000	0.000	0.000
278	A	283	ILE	0	0.009	0.011	45.344	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	ALA	0	-0.002	-0.005	46.716	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.886	-0.945	48.620	0.006	0.006	0.000	0.000	0.000	0.000
281	A	286	PHE	0	-0.025	-0.012	51.212	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	LEU	0	-0.003	-0.004	49.640	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	ASN	0	-0.051	-0.035	52.725	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	GLY	0	-0.006	0.009	54.585	0.001	0.001	0.000	0.000	0.000	0.000
285	A	290	HIS	0	-0.027	-0.015	56.619	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	PRO	0	-0.007	-0.022	58.462	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.017	0.005	58.830	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.048	-0.023	54.490	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.792	0.900	57.487	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	TRP	0	-0.009	-0.016	49.937	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	VAL	0	0.041	0.015	49.158	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.865	0.936	46.703	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	TYR	0	0.090	0.017	40.729	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	299	PRO	0	-0.007	0.007	40.445	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.043	-0.046	39.231	0.002	0.002	0.000	0.000	0.000	0.000
296	A	301	LEU	0	0.009	0.024	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.001	-0.018	47.826	0.001	0.001	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.023	0.008	49.932	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	HIS	0	-0.034	-0.010	44.850	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	PRO	0	-0.016	-0.014	49.148	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.018	-0.004	45.014	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.041	0.029	44.856	0.002	0.002	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.875	-0.951	44.476	0.031	0.031	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.105	-0.038	40.005	0.003	0.003	0.000	0.000	0.000	0.000
305	A	310	ALA	0	0.064	0.020	40.354	0.003	0.003	0.000	0.000	0.000	0.000
306	A	311	LYS	1	0.848	0.912	39.732	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.819	0.912	39.438	-0.044	-0.044	0.000	0.000	0.000	0.000
308	A	313	GLN	0	-0.018	-0.006	35.400	0.008	0.008	0.000	0.000	0.000	0.000
309	A	314	MET	0	-0.025	0.003	34.928	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.020	0.018	33.836	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	316	GLY	0	0.012	0.000	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	317	GLY	0	-0.004	0.005	38.258	0.002	0.002	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.066	0.023	36.870	0.000	0.000	0.000	0.000	0.000	0.000
314	A	319	THR	0	0.004	0.003	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	320	VAL	0	-0.027	-0.011	38.507	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.018	0.020	41.286	0.003	0.003	0.000	0.000	0.000	0.000
317	A	322	THR	0	-0.041	-0.036	44.992	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	PHE	0	0.001	-0.001	47.320	0.002	0.002	0.000	0.000	0.000	0.000
319	A	324	ALA	0	0.017	0.016	51.138	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	325	LEU	0	0.033	0.018	54.476	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	ASP	-1	-0.882	-0.915	57.630	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	CYS	0	-0.027	-0.009	61.082	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	328	PRO	0	0.016	0.015	63.063	0.001	0.001	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.790	-0.919	58.401	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.950	-0.984	61.869	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	331	VAL	0	0.011	0.009	63.932	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.009	0.000	59.140	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.811	0.895	55.584	0.009	0.009	0.000	0.000	0.000	0.000
329	A	334	GLN	0	-0.020	-0.016	58.146	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	335	ARG	1	0.854	0.918	59.795	0.008	0.008	0.000	0.000	0.000	0.000
331	A	336	ALA	0	0.027	-0.001	54.739	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	337	PHE	0	-0.052	-0.033	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.876	-0.917	56.594	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	339	VAL	0	-0.008	-0.004	54.220	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.007	-0.009	50.445	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	ASP	-1	-0.894	-0.938	53.601	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	342	LYS	1	0.764	0.885	55.994	0.014	0.014	0.000	0.000	0.000	0.000
338	A	343	MET	0	-0.018	0.026	50.923	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	ARG	1	0.729	0.828	52.848	0.022	0.022	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.061	-0.008	47.206	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.021	-0.012	46.135	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	347	ASP	-1	-0.869	-0.928	44.424	-0.038	-0.038	0.000	0.000	0.000	0.000
343	A	348	ILE	0	-0.015	-0.006	46.085	0.002	0.002	0.000	0.000	0.000	0.000
344	A	349	SER	0	-0.001	-0.011	41.237	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	350	ASN	0	0.039	0.028	41.483	0.005	0.005	0.000	0.000	0.000	0.000
346	A	351	ASN	0	0.013	0.022	35.048	0.005	0.005	0.000	0.000	0.000	0.000
347	A	352	LEU	0	-0.007	-0.022	36.137	0.004	0.004	0.000	0.000	0.000	0.000
348	A	353	GLY	0	0.017	0.004	34.182	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	354	ASP	-1	-0.818	-0.892	33.891	-0.056	-0.056	0.000	0.000	0.000	0.000
350	A	355	ALA	0	0.008	-0.003	35.456	0.004	0.004	0.000	0.000	0.000	0.000
351	A	356	LYS	1	0.773	0.880	36.655	0.057	0.057	0.000	0.000	0.000	0.000
352	A	357	SER	0	0.003	-0.042	40.245	0.003	0.003	0.000	0.000	0.000	0.000
353	A	358	LEU	0	-0.074	-0.023	39.473	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.009	-0.002	43.694	0.003	0.003	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.008	-0.015	44.109	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	361	HIS	0	0.082	0.050	47.016	0.001	0.001	0.000	0.000	0.000	0.000
357	A	362	PRO	0	0.004	0.003	46.155	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	363	ALA	0	0.019	0.015	47.942	0.000	0.000	0.000	0.000	0.000	0.000
359	A	364	THR	0	-0.064	-0.059	50.676	0.000	0.000	0.000	0.000	0.000	0.000
360	A	365	THR	0	-0.039	-0.026	46.115	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	366	THR	0	-0.067	-0.045	42.172	0.001	0.001	0.000	0.000	0.000	0.000
362	A	367	HIS	0	0.053	0.026	42.464	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	368	ARG	1	0.932	0.982	46.357	0.019	0.019	0.000	0.000	0.000	0.000
364	A	369	ALA	0	0.000	-0.018	45.953	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	MET	0	0.001	0.022	46.128	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	GLY	0	0.022	0.015	49.196	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	PRO	0	-0.012	-0.017	52.673	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	GLU	-1	-0.881	-0.944	55.133	0.003	0.003	0.000	0.000	0.000	0.000
369	A	374	GLY	0	0.003	0.010	51.132	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.872	0.930	49.970	0.007	0.007	0.000	0.000	0.000	0.000
371	A	376	ALA	0	0.008	0.007	51.885	0.001	0.001	0.000	0.000	0.000	0.000
372	A	377	ALA	0	-0.015	-0.006	52.241	0.001	0.001	0.000	0.000	0.000	0.000
373	A	378	ILE	0	-0.024	-0.004	47.562	0.002	0.002	0.000	0.000	0.000	0.000
374	A	379	GLY	0	0.012	0.007	50.915	0.000	0.000	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.056	-0.030	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	381	GLY	0	0.026	0.009	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	ASP	-1	-0.769	-0.896	54.002	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	383	GLY	0	0.010	0.025	55.868	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.051	-0.011	50.010	0.000	0.000	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.018	-0.008	49.673	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	386	ARG	1	0.840	0.910	40.632	0.017	0.017	0.000	0.000	0.000	0.000
382	A	387	ILE	0	0.042	0.017	44.743	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	388	SER	0	-0.029	-0.010	39.311	0.003	0.003	0.000	0.000	0.000	0.000
384	A	389	VAL	0	-0.006	-0.016	40.851	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	390	GLY	0	0.037	0.027	38.826	0.000	0.000	0.000	0.000	0.000	0.000
386	A	391	LEU	0	-0.063	-0.041	35.348	0.002	0.002	0.000	0.000	0.000	0.000
387	A	392	GLU	-1	-0.752	-0.837	40.048	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	393	ASP	-1	-0.873	-0.935	43.594	-0.019	-0.019	0.000	0.000	0.000	0.000
389	A	394	THR	0	0.030	0.017	45.038	0.001	0.001	0.000	0.000	0.000	0.000
390	A	395	ASP	-1	-0.825	-0.880	47.124	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	396	ASP	-1	-0.917	-0.955	49.185	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.017	-0.009	44.466	0.000	0.000	0.000	0.000	0.000	0.000
393	A	398	ILE	0	-0.022	-0.011	49.191	0.001	0.001	0.000	0.000	0.000	0.000
394	A	399	ALA	0	0.000	0.001	51.746	0.001	0.001	0.000	0.000	0.000	0.000
395	A	400	ASP	-1	-0.741	-0.862	51.289	-0.023	-0.023	0.000	0.000	0.000	0.000
396	A	401	ILE	0	0.025	0.009	48.859	0.000	0.000	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.844	-0.901	53.277	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	403	ARG	1	0.841	0.917	53.475	0.021	0.021	0.000	0.000	0.000	0.000
399	A	404	ALA	0	-0.005	0.006	54.621	0.000	0.000	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.026	-0.012	55.066	0.001	0.001	0.000	0.000	0.000	0.000
401	A	406	SER	0	-0.046	-0.023	58.251	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:6:SER)