FMO DATABASE

FMODB ID: 49Q6N

Calculation Name: 5K5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K5U

Chain ID: A

ChEMBL ID:

UniProt ID: N1P8Q8

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8273804.338804
FMO2-HF: Nuclear repulsion	8102759.794554
FMO2-HF: Total energy	-171044.544249
FMO2-MP2: Total energy	-171543.740563

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:13:THR)

Summations of interaction energy for fragment #1(A:13:THR)

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.
-7.742	-2.719	5.096	-4.1	-6.019	-0.01

Interaction energy analysis for fragmet #1(A:13:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.022

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	15	LEU	0	-0.027	-0.017	2.973	-3.648	-0.560	0.159	-1.539	-1.708	-0.003
4	A	16	LEU	0	0.003	0.012	5.405	0.366	0.366	0.000	0.000	0.000	0.000
5	A	17	VAL	0	0.003	-0.015	8.875	0.010	0.010	0.000	0.000	0.000	0.000
6	A	18	SER	0	-0.043	-0.040	11.624	0.072	0.072	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.022	-0.003	15.169	0.011	0.011	0.000	0.000	0.000	0.000
8	A	20	LYS	1	0.865	0.935	17.771	0.236	0.236	0.000	0.000	0.000	0.000
9	A	21	VAL	0	0.005	0.010	20.943	0.006	0.006	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.001	-0.005	23.484	0.015	0.015	0.000	0.000	0.000	0.000
11	A	23	VAL	0	-0.007	0.000	27.244	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	24	ILE	0	-0.023	-0.012	29.664	0.009	0.009	0.000	0.000	0.000	0.000
13	A	25	GLN	0	0.006	0.000	33.199	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	26	LEU	0	0.006	-0.007	35.874	0.005	0.005	0.000	0.000	0.000	0.000
15	A	27	ASN	0	0.017	-0.012	39.032	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.029	0.008	40.350	0.004	0.004	0.000	0.000	0.000	0.000
17	A	29	GLN	0	-0.008	-0.030	43.329	0.002	0.002	0.000	0.000	0.000	0.000
18	A	30	ILE	0	0.052	0.027	46.608	0.000	0.000	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.018	0.024	47.868	0.003	0.003	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.017	-0.001	47.206	0.000	0.000	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.067	0.048	43.140	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.857	-0.928	44.240	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.043	-0.039	45.697	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	36	THR	0	0.002	-0.006	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.037	0.031	40.523	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	38	LYS	1	0.925	0.961	41.323	0.049	0.049	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.814	0.876	42.809	0.063	0.063	0.000	0.000	0.000	0.000
28	A	40	THR	0	0.015	0.008	36.756	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	41	TRP	0	0.016	0.000	35.476	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	42	SER	0	-0.033	-0.005	39.391	0.001	0.001	0.000	0.000	0.000	0.000
31	A	43	ILE	0	0.007	0.009	35.835	0.001	0.001	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.021	0.004	32.753	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.881	-0.920	35.269	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	46	LYS	1	0.915	0.945	37.565	0.062	0.062	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.007	0.009	31.605	0.000	0.000	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.058	-0.040	32.449	0.000	0.000	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.808	0.891	33.919	0.065	0.065	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.026	0.006	33.242	0.006	0.006	0.000	0.000	0.000	0.000
39	A	51	ALA	0	0.017	0.002	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.065	-0.043	29.885	0.003	0.003	0.000	0.000	0.000	0.000
41	A	53	TYR	0	0.014	0.015	29.278	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.018	0.004	23.993	0.002	0.002	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.844	0.917	23.159	0.162	0.162	0.000	0.000	0.000	0.000
44	A	56	PRO	0	0.007	0.014	24.048	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.799	-0.900	19.715	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.014	-0.013	21.227	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	59	ILE	0	-0.004	-0.007	23.668	0.006	0.006	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.031	-0.001	26.251	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	61	PHE	0	0.007	-0.018	28.446	0.010	0.010	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.001	-0.008	31.578	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.741	-0.871	33.922	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.051	-0.009	35.419	0.004	0.004	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.011	0.006	35.591	0.005	0.005	0.000	0.000	0.000	0.000
54	A	66	LEU	0	0.002	-0.020	37.728	0.004	0.004	0.000	0.000	0.000	0.000
55	A	67	THR	0	-0.004	-0.006	40.605	0.003	0.003	0.000	0.000	0.000	0.000
56	A	68	GLY	0	-0.011	0.021	42.086	0.004	0.004	0.000	0.000	0.000	0.000
57	A	69	TYR	0	-0.090	-0.107	39.627	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.011	-0.036	43.148	0.000	0.000	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.031	-0.009	43.958	0.003	0.003	0.000	0.000	0.000	0.000
60	A	72	HIS	0	-0.057	-0.046	47.755	0.001	0.001	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.024	0.016	50.777	0.001	0.001	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.963	0.974	46.593	0.056	0.056	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.892	0.947	49.457	0.041	0.041	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.877	-0.955	50.394	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	77	ILE	0	-0.001	0.002	43.080	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	LEU	0	0.014	0.008	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	79	PRO	0	-0.075	-0.028	47.722	0.000	0.000	0.000	0.000	0.000	0.000
68	A	80	TYR	0	-0.058	-0.039	44.523	0.000	0.000	0.000	0.000	0.000	0.000
69	A	81	VAL	0	-0.011	0.024	42.468	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.055	-0.021	39.016	0.002	0.002	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.917	0.970	38.852	0.065	0.065	0.000	0.000	0.000	0.000
72	A	84	LYS	1	0.860	0.918	32.719	0.100	0.100	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.935	-0.976	34.340	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.906	-0.945	35.764	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.037	0.010	38.826	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	88	PRO	0	0.010	-0.013	39.433	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	89	SER	0	0.027	-0.001	36.470	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	PHE	0	0.039	0.041	32.563	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.829	-0.933	34.838	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.072	-0.014	35.693	0.000	0.000	0.000	0.000	0.000	0.000
81	A	93	ALA	0	0.013	-0.012	31.238	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	94	LYS	1	0.881	0.941	31.393	0.074	0.074	0.000	0.000	0.000	0.000
83	A	95	SER	0	-0.011	-0.020	32.519	0.001	0.001	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.068	-0.042	30.367	0.001	0.001	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.031	0.008	27.265	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.844	-0.899	28.644	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.883	0.957	31.189	0.081	0.081	0.000	0.000	0.000	0.000
88	A	100	PHE	0	-0.044	-0.033	28.075	0.004	0.004	0.000	0.000	0.000	0.000
89	A	101	GLN	0	-0.032	-0.007	25.353	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	102	CYS	0	-0.072	-0.017	23.993	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	103	TYR	0	-0.012	-0.013	19.330	0.016	0.016	0.000	0.000	0.000	0.000
92	A	104	THR	0	-0.031	-0.028	24.498	0.000	0.000	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.008	-0.004	24.001	0.001	0.001	0.000	0.000	0.000	0.000
94	A	106	ILE	0	0.017	0.006	28.365	0.003	0.003	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.014	0.011	32.011	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	TYR	0	-0.124	-0.098	33.473	0.006	0.006	0.000	0.000	0.000	0.000
97	A	109	PRO	0	0.054	0.036	36.978	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.728	-0.807	35.155	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.829	-0.937	38.958	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.769	-0.875	38.496	-0.077	-0.077	0.000	0.000	0.000	0.000
101	A	113	ASP	-1	-0.839	-0.933	40.049	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.924	-0.940	40.248	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	115	GLN	0	-0.084	-0.038	43.953	0.004	0.004	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.846	0.944	40.111	0.073	0.073	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.012	0.001	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	118	TYR	0	-0.011	-0.029	36.679	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	119	ASN	0	-0.052	-0.046	36.157	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	120	SER	0	0.036	-0.021	33.502	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	121	ALA	0	-0.026	-0.010	30.015	0.003	0.003	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.023	0.022	29.725	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.002	-0.015	23.808	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.001	0.003	27.287	0.005	0.005	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.060	0.025	23.550	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.033	0.017	22.505	0.012	0.012	0.000	0.000	0.000	0.000
115	A	127	GLN	0	-0.041	-0.027	22.914	0.005	0.005	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.015	0.023	27.531	0.009	0.009	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.007	-0.001	28.355	0.009	0.009	0.000	0.000	0.000	0.000
118	A	130	GLN	0	-0.027	-0.022	27.601	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.027	-0.009	21.901	0.004	0.004	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.025	-0.026	24.332	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	133	ASN	0	0.027	0.013	26.497	0.009	0.009	0.000	0.000	0.000	0.000
122	A	134	TYR	0	-0.037	-0.005	27.253	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.816	0.898	29.235	0.102	0.102	0.000	0.000	0.000	0.000
124	A	136	LYS	1	0.740	0.851	31.573	0.089	0.089	0.000	0.000	0.000	0.000
125	A	137	THR	0	-0.005	-0.006	30.134	0.006	0.006	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.043	-0.033	32.015	0.006	0.006	0.000	0.000	0.000	0.000
127	A	139	LEU	0	0.038	0.020	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	TYR	0	-0.016	-0.022	38.181	0.001	0.001	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.799	-0.911	40.341	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	142	THR	0	-0.001	-0.007	43.251	0.002	0.002	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.704	-0.805	39.246	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.039	-0.013	42.975	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	ASN	0	-0.059	-0.019	45.630	0.003	0.003	0.000	0.000	0.000	0.000
134	A	146	TRP	0	-0.049	-0.041	40.278	0.002	0.002	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.950	-0.969	45.945	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.083	-0.023	39.474	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.865	-0.937	39.544	-0.068	-0.068	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.818	-0.889	36.152	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.021	-0.029	29.821	0.006	0.006	0.000	0.000	0.000	0.000
140	A	152	PRO	0	0.064	0.034	33.377	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.943	-0.975	28.713	-0.125	-0.125	0.000	0.000	0.000	0.000
142	A	154	GLY	0	-0.074	-0.039	28.645	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.006	-0.002	25.433	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	156	GLN	0	0.051	0.030	24.318	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.051	-0.024	18.927	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	158	PHE	0	-0.002	-0.010	19.973	0.014	0.014	0.000	0.000	0.000	0.000
147	A	159	PRO	0	0.012	0.016	16.201	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.019	-0.005	16.331	0.043	0.043	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.831	-0.894	15.516	-0.383	-0.383	0.000	0.000	0.000	0.000
150	A	162	PHE	0	0.019	0.010	14.827	0.054	0.054	0.000	0.000	0.000	0.000
151	A	163	SER	0	-0.011	-0.011	14.562	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.742	0.839	14.465	0.221	0.221	0.000	0.000	0.000	0.000
153	A	165	CYS	0	0.072	0.048	13.593	0.027	0.027	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.017	-0.001	8.510	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.860	0.927	8.565	0.438	0.438	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.005	-0.008	3.190	-0.700	-0.368	0.054	-0.074	-0.311	0.000
157	A	169	SER	0	-0.012	-0.025	5.956	0.163	0.163	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.020	-0.014	7.719	0.067	0.067	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.761	-0.832	8.777	-0.207	-0.207	0.000	0.000	0.000	0.000
160	A	172	ASP	-1	-0.858	-0.922	11.043	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.045	-0.032	13.234	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	174	TYR	0	-0.005	0.001	11.773	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	175	ASN	0	-0.023	-0.003	11.370	0.039	0.039	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.874	0.905	7.204	0.176	0.176	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.780	-0.868	11.102	-0.276	-0.276	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.034	-0.025	9.106	-0.138	-0.138	0.000	0.000	0.000	0.000
167	A	179	THR	0	-0.001	-0.002	10.731	0.072	0.072	0.000	0.000	0.000	0.000
168	A	180	LEU	0	-0.035	-0.001	11.603	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.888	0.935	13.452	0.532	0.532	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.013	0.006	15.236	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.013	-0.040	18.626	0.017	0.017	0.000	0.000	0.000	0.000
172	A	184	ILE	0	-0.004	0.005	21.869	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	185	GLY	0	-0.004	0.011	25.432	0.004	0.004	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.003	-0.024	27.906	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	187	CYS	0	0.007	-0.001	31.564	0.007	0.007	0.000	0.000	0.000	0.000
176	A	188	MET	0	-0.002	0.025	33.163	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.727	-0.831	29.562	-0.133	-0.133	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.029	-0.017	28.487	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	191	SER	0	-0.025	-0.008	30.626	0.001	0.001	0.000	0.000	0.000	0.000
180	A	192	PRO	0	-0.027	-0.010	33.282	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	TYR	0	-0.047	-0.068	34.656	0.003	0.003	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.930	0.960	36.083	0.076	0.076	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.036	-0.021	38.344	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	MET	0	-0.055	-0.019	39.441	0.004	0.004	0.000	0.000	0.000	0.000
185	A	197	ALA	0	-0.035	0.004	35.512	0.002	0.002	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.015	-0.004	34.972	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	PHE	0	0.061	0.023	32.945	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.037	-0.033	31.692	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	201	HIS	0	0.041	0.023	30.141	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	202	PHE	0	-0.046	-0.015	27.325	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.746	-0.874	26.896	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	204	PHE	0	0.073	0.049	24.568	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.005	-0.029	23.611	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	206	SER	0	-0.004	-0.027	22.174	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.009	0.019	21.675	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	208	CYS	0	0.001	0.003	19.736	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	209	VAL	0	0.000	0.015	17.619	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.774	-0.856	16.904	-0.220	-0.220	0.000	0.000	0.000	0.000
199	A	211	ASN	0	-0.071	-0.042	17.133	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.051	-0.031	12.384	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	213	VAL	0	0.009	0.003	13.757	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.802	-0.862	10.439	-1.072	-1.072	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.030	-0.013	14.902	0.029	0.029	0.000	0.000	0.000	0.000
204	A	216	ILE	0	0.004	-0.007	18.037	0.015	0.015	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.002	0.003	21.521	0.010	0.010	0.000	0.000	0.000	0.000
206	A	218	CYS	0	0.008	-0.007	24.526	0.003	0.003	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.016	0.026	28.082	0.007	0.007	0.000	0.000	0.000	0.000
208	A	220	MET	0	-0.091	-0.052	30.110	0.004	0.004	0.000	0.000	0.000	0.000
209	A	221	ALA	0	0.061	0.033	34.109	0.002	0.002	0.000	0.000	0.000	0.000
210	A	222	TRP	0	-0.012	-0.019	34.500	0.002	0.002	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.040	0.023	37.648	0.002	0.002	0.000	0.000	0.000	0.000
212	A	224	ASN	0	0.001	-0.007	40.207	0.001	0.001	0.000	0.000	0.000	0.000
213	A	225	SER	0	0.013	-0.005	42.431	0.001	0.001	0.000	0.000	0.000	0.000
214	A	226	THR	0	-0.075	-0.037	44.067	0.003	0.003	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.033	-0.011	44.976	0.002	0.002	0.000	0.000	0.000	0.000
216	A	228	ILE	0	-0.038	-0.018	47.509	0.001	0.001	0.000	0.000	0.000	0.000
217	A	229	THR	0	0.033	0.007	44.797	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.816	-0.886	48.163	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	231	LYS	1	0.910	0.937	46.563	0.056	0.056	0.000	0.000	0.000	0.000
220	A	232	GLN	0	-0.003	-0.001	52.150	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	THR	0	-0.050	-0.050	54.000	0.002	0.002	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.024	-0.013	50.142	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	HIS	0	-0.050	-0.022	52.591	0.000	0.000	0.000	0.000	0.000	0.000
224	A	236	ASN	0	0.032	0.023	57.426	0.002	0.002	0.000	0.000	0.000	0.000
225	A	237	ASN	0	0.032	0.012	59.917	0.001	0.001	0.000	0.000	0.000	0.000
226	A	238	SER	0	0.005	0.007	61.782	0.000	0.000	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.001	-0.009	58.782	0.000	0.000	0.000	0.000	0.000	0.000
228	A	240	LEU	0	-0.003	0.008	55.292	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.806	-0.903	57.823	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	242	ALA	0	-0.015	-0.002	60.329	0.000	0.000	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.050	-0.033	54.903	0.000	0.000	0.000	0.000	0.000	0.000
232	A	244	LYS	1	0.907	0.946	55.265	0.037	0.037	0.000	0.000	0.000	0.000
233	A	245	ASN	0	-0.068	-0.046	56.126	0.000	0.000	0.000	0.000	0.000	0.000
234	A	246	LYS	1	0.909	0.965	55.051	0.037	0.037	0.000	0.000	0.000	0.000
235	A	247	ILE	0	0.043	0.040	50.248	0.000	0.000	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.004	-0.009	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	249	PHE	0	-0.032	-0.020	55.710	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	ALA	0	0.044	0.022	51.314	0.000	0.000	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.007	0.005	48.845	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	252	LYS	1	0.923	0.962	52.438	0.034	0.034	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.933	-0.953	52.867	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	254	GLN	0	-0.024	-0.024	48.772	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	255	GLY	0	-0.030	-0.001	51.324	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.041	-0.021	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	257	PRO	0	-0.021	-0.015	51.080	0.002	0.002	0.000	0.000	0.000	0.000
246	A	258	LEU	0	0.023	0.011	51.844	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	ALA	0	0.051	0.020	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	GLY	0	0.050	0.035	47.367	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.029	-0.012	45.143	0.002	0.002	0.000	0.000	0.000	0.000
250	A	262	GLN	0	-0.011	-0.026	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.065	-0.025	44.728	0.003	0.003	0.000	0.000	0.000	0.000
252	A	264	ILE	0	-0.030	-0.012	44.538	0.000	0.000	0.000	0.000	0.000	0.000
253	A	265	TYR	0	-0.018	-0.016	39.664	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	266	GLN	0	0.009	0.012	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.040	-0.029	35.578	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	268	LYS	1	0.870	0.950	32.286	0.090	0.090	0.000	0.000	0.000	0.000
257	A	269	ILE	0	0.007	-0.001	30.285	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	270	GLY	0	0.069	0.045	27.465	0.006	0.006	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.807	-0.867	27.759	-0.099	-0.099	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.001	-0.029	25.821	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	273	GLN	0	-0.006	0.018	27.919	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	274	ARG	1	0.870	0.946	24.220	0.127	0.127	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.010	-0.030	29.678	0.007	0.007	0.000	0.000	0.000	0.000
264	A	276	PRO	0	0.007	0.001	31.319	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	277	ARG	1	0.822	0.905	25.558	0.098	0.098	0.000	0.000	0.000	0.000
266	A	278	VAL	0	0.022	0.016	33.045	0.006	0.006	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.027	0.035	35.708	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	280	SER	0	0.019	0.004	37.214	0.000	0.000	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.864	-0.926	39.195	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.914	-0.973	42.963	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	283	SER	0	-0.024	0.004	45.155	0.000	0.000	0.000	0.000	0.000	0.000
272	A	284	THR	0	-0.075	-0.034	40.042	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	285	SER	0	0.034	0.008	41.567	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.852	-0.907	43.323	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.035	-0.019	43.834	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	288	LYS	1	0.864	0.933	45.827	0.048	0.048	0.000	0.000	0.000	0.000
277	A	289	ASP	-1	-0.871	-0.942	43.985	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	290	MET	0	-0.004	0.005	43.197	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	291	ASP	-1	-0.919	-0.960	40.845	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	292	GLU	-1	-0.873	-0.951	38.770	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	293	PRO	0	-0.047	-0.017	35.320	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	ASP	-1	-0.750	-0.888	37.737	-0.069	-0.069	0.000	0.000	0.000	0.000
283	A	295	MET	0	0.006	-0.007	33.360	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	296	SER	0	0.023	0.014	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	297	ASN	0	-0.051	-0.038	35.922	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	298	VAL	0	-0.016	0.009	31.165	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.004	-0.035	31.523	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	300	TYR	0	0.019	0.017	32.177	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	301	TRP	0	0.020	-0.016	29.923	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	302	ILE	0	-0.027	-0.012	27.103	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.024	0.004	27.598	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	304	ARG	1	0.799	0.897	29.298	0.105	0.105	0.000	0.000	0.000	0.000
293	A	305	PHE	0	0.006	0.006	23.477	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	306	PHE	0	0.049	0.033	24.358	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	307	PRO	0	-0.026	-0.015	22.112	0.003	0.003	0.000	0.000	0.000	0.000
296	A	308	PHE	0	0.017	0.003	17.430	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	309	LEU	0	-0.017	0.019	20.670	0.000	0.000	0.000	0.000	0.000	0.000
298	A	310	TYR	0	-0.004	0.002	22.078	0.008	0.008	0.000	0.000	0.000	0.000
299	A	311	PHE	0	0.051	0.014	23.355	0.006	0.006	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.996	0.992	25.683	0.029	0.029	0.000	0.000	0.000	0.000
301	A	313	LEU	0	-0.025	-0.017	27.518	0.005	0.005	0.000	0.000	0.000	0.000
302	A	314	ARG	1	0.837	0.911	22.568	0.114	0.114	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.036	-0.016	24.351	0.000	0.000	0.000	0.000	0.000	0.000
304	A	316	ASN	0	0.005	-0.016	26.273	0.005	0.005	0.000	0.000	0.000	0.000
305	A	317	TRP	0	0.040	0.019	27.035	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.000	0.004	21.621	0.004	0.004	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.890	0.947	25.233	0.020	0.020	0.000	0.000	0.000	0.000
308	A	320	ASN	0	0.008	0.006	28.235	0.006	0.006	0.000	0.000	0.000	0.000
309	A	321	SER	0	-0.021	0.004	28.614	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	322	SER	0	0.010	0.000	29.647	0.000	0.000	0.000	0.000	0.000	0.000
311	A	323	LEU	0	-0.011	-0.009	27.138	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	ILE	0	0.043	0.037	26.769	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.822	-0.919	28.565	-0.061	-0.061	0.000	0.000	0.000	0.000
314	A	326	SER	0	-0.016	-0.006	29.531	0.000	0.000	0.000	0.000	0.000	0.000
315	A	327	ILE	0	-0.059	-0.025	23.758	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.011	-0.014	26.369	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.020	0.012	28.378	0.000	0.000	0.000	0.000	0.000	0.000
318	A	330	LYS	1	0.765	0.888	23.742	0.156	0.156	0.000	0.000	0.000	0.000
319	A	331	THR	0	-0.003	0.002	28.403	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	332	ARG	1	0.890	0.949	23.887	0.163	0.163	0.000	0.000	0.000	0.000
321	A	333	MET	0	0.005	0.022	27.916	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	334	PRO	0	0.025	0.013	30.886	0.005	0.005	0.000	0.000	0.000	0.000
323	A	335	LEU	0	0.019	-0.004	34.319	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	ASP	-1	-0.893	-0.937	36.653	-0.071	-0.071	0.000	0.000	0.000	0.000
325	A	337	HIS	0	-0.024	-0.008	33.367	0.000	0.000	0.000	0.000	0.000	0.000
326	A	338	GLU	-1	-0.802	-0.897	36.593	-0.071	-0.071	0.000	0.000	0.000	0.000
327	A	339	TYR	0	-0.021	-0.011	28.417	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	340	TYR	0	-0.128	-0.066	30.919	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	341	LYS	1	0.849	0.915	35.762	0.078	0.078	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.914	-0.933	34.657	-0.077	-0.077	0.000	0.000	0.000	0.000
331	A	343	GLY	0	-0.026	-0.014	32.298	0.001	0.001	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.938	0.962	30.744	0.073	0.073	0.000	0.000	0.000	0.000
333	A	352	LEU	0	-0.015	-0.010	28.285	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	353	LEU	0	-0.058	-0.026	31.057	0.005	0.005	0.000	0.000	0.000	0.000
335	A	354	ASP	-1	-0.942	-0.976	30.288	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	355	SER	0	-0.061	-0.076	32.427	0.004	0.004	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.909	-0.919	32.925	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.861	-0.893	28.287	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	358	VAL	0	-0.021	-0.020	24.936	0.000	0.000	0.000	0.000	0.000	0.000
340	A	359	ILE	0	-0.012	-0.018	22.249	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	360	LYS	1	0.871	0.928	21.520	0.092	0.092	0.000	0.000	0.000	0.000
342	A	361	ASP	-1	-0.835	-0.934	16.090	-0.203	-0.203	0.000	0.000	0.000	0.000
343	A	362	THR	0	-0.015	-0.021	17.910	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	363	VAL	0	0.009	0.003	19.642	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	364	LEU	0	-0.027	-0.008	17.757	0.008	0.008	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.853	-0.900	13.805	-0.429	-0.429	0.000	0.000	0.000	0.000
347	A	366	LYS	1	0.843	0.936	17.743	0.112	0.112	0.000	0.000	0.000	0.000
348	A	367	THR	0	-0.090	-0.067	19.585	0.010	0.010	0.000	0.000	0.000	0.000
349	A	368	PHE	0	0.055	0.016	22.403	0.003	0.003	0.000	0.000	0.000	0.000
350	A	369	LEU	0	0.030	0.025	25.660	0.005	0.005	0.000	0.000	0.000	0.000
351	A	370	GLY	0	0.050	0.029	21.930	0.005	0.005	0.000	0.000	0.000	0.000
352	A	371	THR	0	-0.067	-0.039	21.110	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	372	SER	0	0.022	0.014	18.959	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	373	LEU	0	0.069	0.019	21.042	0.013	0.013	0.000	0.000	0.000	0.000
355	A	374	GLY	0	0.018	0.020	18.807	0.013	0.013	0.000	0.000	0.000	0.000
356	A	375	GLN	0	-0.046	-0.030	13.680	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	376	PRO	0	0.024	0.012	19.076	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	377	TRP	0	-0.023	-0.015	19.655	0.006	0.006	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.763	0.886	14.713	0.318	0.318	0.000	0.000	0.000	0.000
360	A	379	PHE	0	-0.022	-0.009	14.768	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	380	GLN	0	-0.001	0.006	14.831	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	381	GLY	0	-0.045	-0.021	12.435	0.018	0.018	0.000	0.000	0.000	0.000
363	A	382	LYS	1	0.870	0.951	10.498	0.401	0.401	0.000	0.000	0.000	0.000
364	A	383	ASN	0	-0.033	-0.029	11.954	0.056	0.056	0.000	0.000	0.000	0.000
365	A	384	ALA	0	0.029	0.021	13.582	-0.068	-0.068	0.000	0.000	0.000	0.000
366	A	385	ILE	0	-0.041	-0.007	16.308	0.051	0.051	0.000	0.000	0.000	0.000
367	A	386	LEU	0	-0.006	0.007	19.164	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	387	VAL	0	-0.006	0.000	22.293	0.014	0.014	0.000	0.000	0.000	0.000
369	A	388	LEU	0	0.029	0.009	24.987	0.001	0.001	0.000	0.000	0.000	0.000
370	A	389	ALA	0	0.008	0.007	28.674	0.006	0.006	0.000	0.000	0.000	0.000
371	A	390	ASN	0	0.016	0.001	31.219	0.002	0.002	0.000	0.000	0.000	0.000
372	A	391	ARG	1	0.846	0.940	34.600	0.074	0.074	0.000	0.000	0.000	0.000
373	A	392	CYS	0	-0.025	-0.013	37.922	0.001	0.001	0.000	0.000	0.000	0.000
374	A	393	GLY	0	0.000	-0.004	40.923	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	THR	0	0.001	-0.006	44.679	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	395	GLU	-1	-0.713	-0.805	45.223	-0.065	-0.065	0.000	0.000	0.000	0.000
377	A	396	ASP	-1	-0.795	-0.898	48.537	-0.051	-0.051	0.000	0.000	0.000	0.000
378	A	397	GLY	0	-0.067	-0.029	51.424	0.002	0.002	0.000	0.000	0.000	0.000
379	A	398	THR	0	-0.041	-0.033	50.635	0.001	0.001	0.000	0.000	0.000	0.000
380	A	399	THR	0	0.022	0.018	44.726	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	400	ILE	0	0.043	0.018	44.668	0.000	0.000	0.000	0.000	0.000	0.000
382	A	401	PHE	0	-0.017	-0.003	40.530	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	402	ALA	0	-0.017	-0.012	38.137	0.001	0.001	0.000	0.000	0.000	0.000
384	A	403	GLY	0	0.035	0.042	37.554	0.001	0.001	0.000	0.000	0.000	0.000
385	A	404	SER	0	-0.021	-0.017	35.587	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	405	SER	0	-0.003	-0.002	31.780	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	406	GLY	0	0.008	-0.001	29.663	0.007	0.007	0.000	0.000	0.000	0.000
388	A	407	ILE	0	-0.041	-0.001	23.313	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	408	TYR	0	0.025	0.004	24.184	0.014	0.014	0.000	0.000	0.000	0.000
390	A	409	LYS	1	0.837	0.925	16.588	0.230	0.230	0.000	0.000	0.000	0.000
391	A	410	PHE	0	0.026	0.033	18.468	0.032	0.032	0.000	0.000	0.000	0.000
392	A	411	ASN	0	-0.024	-0.034	16.656	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	412	GLY	0	0.054	0.041	15.717	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	413	LYS	1	0.812	0.910	17.059	0.112	0.112	0.000	0.000	0.000	0.000
395	A	414	LYS	1	0.968	0.982	17.694	-0.017	-0.017	0.000	0.000	0.000	0.000
396	A	425	SER	0	-0.012	-0.013	30.203	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	426	LEU	0	-0.031	-0.017	29.616	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	427	ASP	-1	-0.765	-0.892	30.976	-0.074	-0.074	0.000	0.000	0.000	0.000
399	A	428	SER	0	0.011	0.004	29.562	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	429	LEU	0	-0.026	-0.004	29.885	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	430	ASN	0	-0.035	0.017	25.714	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	431	GLU	-1	-0.884	-0.952	25.278	-0.078	-0.078	0.000	0.000	0.000	0.000
403	A	432	SER	0	-0.052	-0.050	21.413	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	433	VAL	0	0.043	0.015	21.187	-0.023	-0.023	0.000	0.000	0.000	0.000
405	A	434	GLU	-1	-0.822	-0.906	19.972	-0.177	-0.177	0.000	0.000	0.000	0.000
406	A	435	LEU	0	0.057	0.023	23.891	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	436	LEU	0	-0.015	-0.015	21.046	0.012	0.012	0.000	0.000	0.000	0.000
408	A	437	GLY	0	0.054	0.030	25.739	0.004	0.004	0.000	0.000	0.000	0.000
409	A	438	ASN	0	-0.011	0.004	29.154	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	439	LEU	0	-0.021	-0.004	32.055	0.004	0.004	0.000	0.000	0.000	0.000
411	A	440	GLY	0	0.071	0.031	34.948	0.001	0.001	0.000	0.000	0.000	0.000
412	A	441	LYS	1	0.825	0.921	38.170	0.059	0.059	0.000	0.000	0.000	0.000
413	A	442	GLY	0	0.029	0.011	40.094	0.001	0.001	0.000	0.000	0.000	0.000
414	A	443	LEU	0	-0.048	-0.024	40.760	0.003	0.003	0.000	0.000	0.000	0.000
415	A	444	GLU	-1	-0.728	-0.824	39.599	-0.073	-0.073	0.000	0.000	0.000	0.000
416	A	445	GLY	0	0.002	-0.002	37.534	0.004	0.004	0.000	0.000	0.000	0.000
417	A	446	ALA	0	0.001	0.007	32.724	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	447	ILE	0	-0.009	0.013	29.023	0.005	0.005	0.000	0.000	0.000	0.000
419	A	448	LEU	0	-0.005	-0.005	25.222	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	449	ARG	1	0.731	0.829	24.084	0.130	0.130	0.000	0.000	0.000	0.000
421	A	450	GLU	-1	-0.835	-0.907	19.083	-0.247	-0.247	0.000	0.000	0.000	0.000
422	A	451	VAL	0	-0.020	-0.011	17.983	0.007	0.007	0.000	0.000	0.000	0.000
423	A	452	GLN	0	-0.008	0.000	15.315	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	453	PHE	0	-0.015	-0.021	13.013	0.041	0.041	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.813	-0.870	8.679	-0.429	-0.429	0.000	0.000	0.000	0.000
426	A	455	VAL	0	0.026	0.021	7.009	0.141	0.141	0.000	0.000	0.000	0.000
427	A	456	PHE	0	-0.008	-0.022	3.440	-1.202	-0.450	0.018	-0.256	-0.515	0.001
428	A	457	ARG	1	0.798	0.876	2.311	-1.081	-0.230	4.865	-2.231	-3.485	-0.008

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:THR)