FMO DATABASE

FMODB ID: 72JKK

Calculation Name: 5WYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WYL

Chain ID: A

ChEMBL ID:

UniProt ID: G0S5L1

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6512798.248841
FMO2-HF: Nuclear repulsion	6352894.661358
FMO2-HF: Total energy	-159903.587483
FMO2-MP2: Total energy	-160371.513086

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-1.53	2.394	0.373	-1.678	-2.621	0.003

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.019

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	29	HIS	0	0.001	-0.002	2.662	-1.764	0.353	0.171	-0.948	-1.342	0.000
4	A	30	SER	0	-0.039	-0.026	3.148	-0.516	0.506	0.020	-0.390	-0.652	0.000
5	A	31	LYS	1	0.838	0.917	4.961	0.358	0.478	-0.001	-0.012	-0.107	0.000
6	A	32	SER	0	0.012	-0.027	7.967	0.193	0.193	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.042	-0.035	11.238	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	34	ILE	0	-0.066	-0.024	14.039	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	35	TRP	0	-0.004	-0.001	11.949	0.008	0.008	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.802	-0.894	11.247	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	37	PRO	0	0.055	0.006	6.706	0.101	0.101	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.826	0.907	5.205	0.332	0.332	0.000	0.000	0.000	0.000
13	A	39	VAL	0	0.046	0.036	9.185	0.099	0.099	0.000	0.000	0.000	0.000
14	A	40	ALA	0	-0.008	0.008	7.836	0.148	0.148	0.000	0.000	0.000	0.000
15	A	41	VAL	0	-0.060	-0.047	3.160	-0.587	0.078	0.183	-0.328	-0.520	0.003
16	A	42	SER	0	-0.061	-0.033	5.732	0.361	0.361	0.000	0.000	0.000	0.000
17	A	43	GLN	0	0.054	0.053	8.939	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	44	THR	0	0.009	-0.031	9.310	0.168	0.168	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.040	-0.007	7.965	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.075	0.050	12.379	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.800	-0.851	14.037	0.423	0.423	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.034	0.001	9.896	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	49	TYR	0	0.009	-0.005	14.516	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.004	-0.016	16.998	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	51	GLN	0	-0.036	-0.026	16.452	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	52	CYS	0	-0.060	-0.036	16.459	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	53	TYR	0	-0.040	-0.030	19.365	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	54	GLU	-1	-0.844	-0.937	21.983	0.089	0.089	0.000	0.000	0.000	0.000
29	A	55	GLY	0	-0.064	-0.025	23.012	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	56	PHE	0	0.009	-0.008	22.651	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.884	0.940	24.494	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.858	-0.933	27.406	0.038	0.038	0.000	0.000	0.000	0.000
33	A	59	LEU	0	-0.086	-0.047	24.640	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	60	CYS	0	-0.090	-0.051	27.752	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	61	HIS	0	-0.044	-0.001	30.478	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.021	0.003	30.480	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.789	-0.871	31.855	0.020	0.020	0.000	0.000	0.000	0.000
38	A	64	SER	0	0.069	0.039	32.149	0.003	0.003	0.000	0.000	0.000	0.000
39	A	65	ARG	1	0.818	0.877	32.371	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	66	PHE	0	0.013	-0.003	26.479	0.000	0.000	0.000	0.000	0.000	0.000
41	A	67	VAL	0	0.065	0.028	28.148	0.005	0.005	0.000	0.000	0.000	0.000
42	A	68	PRO	0	-0.007	-0.007	29.385	0.005	0.005	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.021	-0.017	24.306	0.003	0.003	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.783	-0.870	24.501	0.089	0.089	0.000	0.000	0.000	0.000
45	A	71	ALA	0	-0.004	0.011	25.678	0.007	0.007	0.000	0.000	0.000	0.000
46	A	72	THR	0	-0.035	-0.026	23.940	0.001	0.001	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.044	-0.002	19.770	0.011	0.011	0.000	0.000	0.000	0.000
48	A	74	PHE	0	0.038	0.008	19.539	0.015	0.015	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.031	0.037	21.631	0.006	0.006	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.050	0.032	20.995	0.013	0.013	0.000	0.000	0.000	0.000
51	A	77	GLN	0	0.027	0.010	20.304	0.023	0.023	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.060	-0.037	17.925	0.017	0.017	0.000	0.000	0.000	0.000
53	A	79	GLN	0	-0.017	-0.028	15.398	0.029	0.029	0.000	0.000	0.000	0.000
54	A	80	GLU	-1	-0.867	-0.927	13.905	0.345	0.345	0.000	0.000	0.000	0.000
55	A	81	VAL	0	-0.050	-0.020	14.695	0.002	0.002	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.783	-0.879	10.600	0.274	0.274	0.000	0.000	0.000	0.000
57	A	83	ARG	1	0.794	0.859	12.776	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.080	-0.061	11.092	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	85	GLN	0	-0.051	-0.022	14.039	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	86	MET	0	-0.018	0.016	16.972	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	87	THR	0	-0.018	-0.048	19.188	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	88	ALA	0	0.015	-0.009	21.261	0.001	0.001	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.932	-0.958	22.707	0.034	0.034	0.000	0.000	0.000	0.000
64	A	90	GLU	-1	-0.738	-0.844	21.979	0.065	0.065	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.054	-0.020	17.386	0.002	0.002	0.000	0.000	0.000	0.000
66	A	92	ALA	0	0.063	0.039	20.384	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	93	ALA	0	-0.002	-0.005	23.278	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	94	LEU	0	-0.051	-0.030	16.849	0.002	0.002	0.000	0.000	0.000	0.000
69	A	95	ASP	-1	-0.764	-0.845	19.155	0.020	0.020	0.000	0.000	0.000	0.000
70	A	96	LYS	1	0.855	0.914	21.506	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	97	ARG	1	0.939	0.989	21.819	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	98	VAL	0	0.028	0.013	18.511	0.000	0.000	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.790	-0.888	21.648	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	100	SER	0	-0.040	-0.009	24.119	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	101	PHE	0	0.046	0.019	21.791	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.018	-0.016	20.131	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	103	HIS	1	0.806	0.890	24.097	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	104	LEU	0	0.011	0.035	27.646	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.003	0.004	23.021	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.068	0.031	26.445	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	107	SER	0	-0.063	-0.032	27.533	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.816	0.889	28.321	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.019	0.017	22.886	0.003	0.003	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.899	0.953	25.110	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	111	LEU	0	0.024	0.023	26.930	0.000	0.000	0.000	0.000	0.000	0.000
86	A	112	MET	0	0.052	0.023	20.788	0.005	0.005	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.029	0.017	22.851	0.008	0.008	0.000	0.000	0.000	0.000
88	A	114	ALA	0	0.032	0.023	23.342	0.006	0.006	0.000	0.000	0.000	0.000
89	A	115	ILE	0	-0.019	-0.011	18.980	0.002	0.002	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.909	0.945	18.775	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.008	0.014	18.423	0.017	0.017	0.000	0.000	0.000	0.000
92	A	118	VAL	0	-0.004	-0.019	17.443	0.005	0.005	0.000	0.000	0.000	0.000
93	A	119	GLU	-1	-0.739	-0.834	12.679	0.189	0.189	0.000	0.000	0.000	0.000
94	A	120	TRP	0	0.015	0.014	13.507	0.040	0.040	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.007	0.002	13.958	0.022	0.022	0.000	0.000	0.000	0.000
96	A	122	ILE	0	-0.041	-0.023	11.044	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.796	0.889	7.755	-0.706	-0.706	0.000	0.000	0.000	0.000
98	A	124	ARG	1	0.847	0.943	9.133	-0.259	-0.259	0.000	0.000	0.000	0.000
99	A	125	PHE	0	-0.021	-0.013	11.592	0.003	0.003	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.833	0.920	7.206	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	127	ILE	0	0.043	0.021	11.411	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	128	HIS	0	-0.014	0.001	8.267	0.042	0.042	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.873	-0.947	7.644	-0.189	-0.189	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.032	-0.021	11.383	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	131	ASN	0	-0.001	-0.021	15.414	0.009	0.009	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.006	0.006	16.092	0.008	0.008	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.043	0.012	17.922	0.000	0.000	0.000	0.000	0.000	0.000
108	A	134	THR	0	-0.061	-0.042	21.578	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.019	0.009	16.683	0.002	0.002	0.000	0.000	0.000	0.000
110	A	136	LEU	0	-0.001	-0.007	19.867	0.001	0.001	0.000	0.000	0.000	0.000
111	A	137	ALA	0	-0.030	-0.005	22.199	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	THR	0	-0.030	-0.017	23.544	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	PHE	0	0.026	-0.002	20.367	0.002	0.002	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.024	0.002	24.303	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	141	PRO	0	-0.038	-0.026	26.629	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	TYR	0	-0.066	-0.047	26.366	0.003	0.003	0.000	0.000	0.000	0.000
117	A	143	HIS	0	-0.020	-0.021	25.846	0.002	0.002	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.019	-0.009	26.374	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	145	ILE	0	-0.007	0.007	24.673	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	PRO	0	0.074	0.017	22.543	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	147	ALA	0	0.043	0.041	20.414	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	148	PHE	0	0.022	0.020	19.925	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	149	VAL	0	0.016	0.009	19.327	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	150	THR	0	0.001	-0.008	15.579	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	151	LEU	0	0.037	0.028	15.456	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.029	-0.023	15.716	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	153	SER	0	-0.058	-0.025	14.065	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	154	ILE	0	-0.036	-0.023	11.134	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.017	0.019	11.165	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.002	0.015	10.387	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.044	-0.004	12.108	0.056	0.056	0.000	0.000	0.000	0.000
132	A	158	GLN	0	-0.029	-0.008	13.910	0.038	0.038	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.907	0.950	13.210	0.140	0.140	0.000	0.000	0.000	0.000
134	A	160	ILE	0	-0.042	0.006	16.244	0.021	0.021	0.000	0.000	0.000	0.000
135	A	161	PRO	0	0.019	0.011	18.820	0.001	0.001	0.000	0.000	0.000	0.000
136	A	162	ILE	0	0.045	0.011	22.235	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	163	GLU	-1	-0.835	-0.922	24.957	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	164	TYR	0	0.013	-0.015	23.001	0.003	0.003	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.857	0.911	19.376	0.134	0.134	0.000	0.000	0.000	0.000
140	A	166	PHE	0	0.005	0.009	23.565	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	167	LEU	0	0.019	0.004	22.265	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	ASP	-1	-0.789	-0.857	20.201	-0.165	-0.165	0.000	0.000	0.000	0.000
143	A	169	PRO	0	0.025	-0.003	21.366	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	170	TYR	0	0.009	0.017	23.210	0.000	0.000	0.000	0.000	0.000	0.000
145	A	171	ILE	0	0.010	0.007	16.765	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.803	0.888	18.072	0.173	0.173	0.000	0.000	0.000	0.000
147	A	173	SER	0	-0.015	-0.005	20.101	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	174	LEU	0	-0.015	0.004	15.877	0.005	0.005	0.000	0.000	0.000	0.000
149	A	175	THR	0	0.008	0.003	20.350	0.015	0.015	0.000	0.000	0.000	0.000
150	A	176	PRO	0	0.011	-0.007	23.917	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	177	PRO	0	-0.023	0.018	24.695	0.001	0.001	0.000	0.000	0.000	0.000
152	A	178	PRO	0	0.027	0.016	27.553	0.006	0.006	0.000	0.000	0.000	0.000
153	A	179	ARG	1	0.857	0.881	31.353	0.025	0.025	0.000	0.000	0.000	0.000
154	A	180	ALA	0	0.033	0.011	33.173	0.000	0.000	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.010	0.011	30.335	0.000	0.000	0.000	0.000	0.000	0.000
156	A	182	ILE	0	-0.001	0.003	28.978	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.029	0.019	31.681	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.008	0.011	34.493	0.003	0.003	0.000	0.000	0.000	0.000
159	A	185	GLN	0	-0.006	-0.006	29.043	0.001	0.001	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.019	-0.018	32.845	0.001	0.001	0.000	0.000	0.000	0.000
161	A	187	THR	0	-0.041	-0.034	34.599	0.003	0.003	0.000	0.000	0.000	0.000
162	A	188	ASN	0	-0.015	-0.006	35.471	0.004	0.004	0.000	0.000	0.000	0.000
163	A	189	ARG	1	0.870	0.938	31.993	0.046	0.046	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.040	0.017	33.610	0.000	0.000	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.842	-0.917	30.508	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	192	LEU	0	0.035	0.017	27.890	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.003	0.005	30.838	0.002	0.002	0.000	0.000	0.000	0.000
168	A	194	SER	0	0.004	0.022	32.971	0.004	0.004	0.000	0.000	0.000	0.000
169	A	195	ALA	0	-0.022	-0.012	28.111	0.003	0.003	0.000	0.000	0.000	0.000
170	A	196	ILE	0	0.039	0.014	30.021	0.003	0.003	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.007	-0.014	31.377	0.004	0.004	0.000	0.000	0.000	0.000
172	A	198	ARG	1	0.921	0.970	29.209	0.027	0.027	0.000	0.000	0.000	0.000
173	A	199	TYR	0	0.066	0.050	26.105	0.002	0.002	0.000	0.000	0.000	0.000
174	A	200	THR	0	0.027	-0.015	30.524	0.004	0.004	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.005	-0.004	33.618	0.003	0.003	0.000	0.000	0.000	0.000
176	A	202	ASP	-1	-0.883	-0.917	30.665	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	203	SER	0	-0.013	-0.012	31.430	0.002	0.002	0.000	0.000	0.000	0.000
178	A	204	CYS	0	-0.112	-0.048	33.124	0.002	0.002	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.824	0.868	34.195	0.005	0.005	0.000	0.000	0.000	0.000
180	A	206	ALA	0	-0.030	-0.002	32.971	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.811	0.895	34.972	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	208	GLN	0	-0.035	-0.027	29.529	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	GLU	-1	-0.786	-0.867	32.314	0.004	0.004	0.000	0.000	0.000	0.000
184	A	210	TYR	0	0.036	0.003	29.567	0.003	0.003	0.000	0.000	0.000	0.000
185	A	211	PRO	0	0.046	0.010	35.406	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.013	0.028	34.149	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	213	LEU	0	0.027	0.024	30.964	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.013	0.007	33.822	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	215	SER	0	-0.021	-0.023	37.300	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	216	PHE	0	-0.018	-0.003	30.512	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	217	TRP	0	0.004	-0.008	35.220	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.034	0.009	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.003	0.005	38.835	0.000	0.000	0.000	0.000	0.000	0.000
194	A	220	ILE	0	-0.020	-0.012	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	221	MET	0	-0.008	0.007	37.043	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	222	ALA	0	0.000	0.004	39.295	0.000	0.000	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.790	-0.875	39.510	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	224	ALA	0	0.012	0.017	37.668	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.001	-0.008	39.754	0.000	0.000	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.002	0.012	42.845	0.002	0.002	0.000	0.000	0.000	0.000
201	A	227	GLY	0	0.024	0.005	41.906	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.017	-0.009	38.887	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	ILE	0	0.028	0.018	43.515	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.811	-0.867	46.256	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	231	LYS	1	0.795	0.890	42.722	0.026	0.026	0.000	0.000	0.000	0.000
206	A	232	MET	0	-0.025	0.000	45.603	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.886	0.938	48.234	0.019	0.019	0.000	0.000	0.000	0.000
208	A	248	LEU	0	0.063	0.018	43.346	0.000	0.000	0.000	0.000	0.000	0.000
209	A	249	GLN	0	0.014	-0.008	44.310	0.001	0.001	0.000	0.000	0.000	0.000
210	A	250	GLN	0	-0.003	-0.003	36.453	0.000	0.000	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.036	0.017	39.250	0.000	0.000	0.000	0.000	0.000	0.000
212	A	252	GLY	0	0.027	0.028	41.564	0.001	0.001	0.000	0.000	0.000	0.000
213	A	253	PRO	0	0.021	0.012	41.319	0.001	0.001	0.000	0.000	0.000	0.000
214	A	254	VAL	0	0.037	0.024	38.050	0.001	0.001	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.020	0.003	40.858	0.001	0.001	0.000	0.000	0.000	0.000
216	A	256	SER	0	-0.036	-0.030	43.888	0.001	0.001	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.825	-0.894	39.612	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	258	ALA	0	-0.001	-0.005	41.348	0.001	0.001	0.000	0.000	0.000	0.000
219	A	259	MET	0	0.004	0.002	42.912	0.001	0.001	0.000	0.000	0.000	0.000
220	A	260	VAL	0	-0.035	-0.010	45.601	0.001	0.001	0.000	0.000	0.000	0.000
221	A	261	MET	0	-0.010	0.016	39.196	0.001	0.001	0.000	0.000	0.000	0.000
222	A	262	LYS	1	0.832	0.901	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	263	ASP	-1	-0.891	-0.930	43.047	0.006	0.006	0.000	0.000	0.000	0.000
224	A	264	VAL	0	-0.063	-0.031	39.671	0.001	0.001	0.000	0.000	0.000	0.000
225	A	265	PRO	0	0.112	0.053	42.801	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	266	GLY	0	-0.013	-0.009	42.768	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	267	ILE	0	0.016	-0.005	38.545	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	268	GLN	0	-0.017	-0.001	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	269	ILE	0	0.024	0.018	45.691	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	270	ALA	0	-0.002	-0.003	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	271	SER	0	-0.046	-0.050	43.746	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	272	TYR	0	0.022	-0.005	44.808	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	273	MET	0	0.000	0.016	42.815	0.000	0.000	0.000	0.000	0.000	0.000
234	A	274	VAL	0	-0.003	0.003	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	275	VAL	0	-0.001	-0.009	46.001	0.000	0.000	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.022	0.003	48.989	0.000	0.000	0.000	0.000	0.000	0.000
237	A	277	ILE	0	-0.022	-0.009	46.014	0.000	0.000	0.000	0.000	0.000	0.000
238	A	278	LEU	0	-0.040	-0.020	46.213	0.000	0.000	0.000	0.000	0.000	0.000
239	A	279	ALA	0	-0.013	-0.015	49.991	0.000	0.000	0.000	0.000	0.000	0.000
240	A	280	ALA	0	-0.012	-0.004	52.895	0.000	0.000	0.000	0.000	0.000	0.000
241	A	281	LYS	1	0.803	0.879	48.574	0.018	0.018	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.010	0.016	53.627	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	SER	0	-0.037	-0.011	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	284	LEU	0	-0.054	-0.024	50.121	0.000	0.000	0.000	0.000	0.000	0.000
245	A	285	ASN	0	0.076	0.030	53.836	0.001	0.001	0.000	0.000	0.000	0.000
246	A	286	ASP	-1	-0.697	-0.840	56.801	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	287	ASN	0	0.000	0.027	57.535	0.001	0.001	0.000	0.000	0.000	0.000
248	A	288	ILE	0	0.014	0.007	50.570	0.000	0.000	0.000	0.000	0.000	0.000
249	A	289	LEU	0	0.036	0.024	53.941	0.000	0.000	0.000	0.000	0.000	0.000
250	A	290	THR	0	-0.019	-0.032	55.858	0.001	0.001	0.000	0.000	0.000	0.000
251	A	291	ALA	0	0.004	0.006	53.565	0.001	0.001	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.011	0.003	47.949	0.000	0.000	0.000	0.000	0.000	0.000
253	A	293	MET	0	0.000	0.013	52.829	0.001	0.001	0.000	0.000	0.000	0.000
254	A	294	GLU	-1	-0.817	-0.869	55.762	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	295	GLN	0	-0.006	-0.017	47.714	0.001	0.001	0.000	0.000	0.000	0.000
256	A	296	LEU	0	0.029	0.026	51.553	0.001	0.001	0.000	0.000	0.000	0.000
257	A	297	VAL	0	-0.069	-0.038	52.602	0.001	0.001	0.000	0.000	0.000	0.000
258	A	298	HIS	0	-0.057	-0.013	51.429	0.001	0.001	0.000	0.000	0.000	0.000
259	A	299	GLY	0	0.050	0.032	50.258	0.001	0.001	0.000	0.000	0.000	0.000
260	A	300	TRP	0	-0.036	0.006	50.554	0.001	0.001	0.000	0.000	0.000	0.000
261	A	301	THR	0	-0.022	-0.048	50.192	0.000	0.000	0.000	0.000	0.000	0.000
262	A	302	VAL	0	0.043	0.009	53.122	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	303	ASP	-1	-0.848	-0.898	49.803	0.002	0.002	0.000	0.000	0.000	0.000
264	A	304	THR	0	-0.027	-0.015	48.608	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	305	LEU	0	0.007	0.020	51.536	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	306	ARG	1	0.890	0.923	55.305	0.003	0.003	0.000	0.000	0.000	0.000
267	A	307	PRO	0	0.025	-0.003	50.774	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	308	GLY	0	0.047	0.021	52.911	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	309	LEU	0	-0.001	-0.005	53.862	0.000	0.000	0.000	0.000	0.000	0.000
270	A	310	VAL	0	0.035	0.024	54.079	0.000	0.000	0.000	0.000	0.000	0.000
271	A	311	CYS	0	-0.006	0.020	51.406	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	312	LEU	0	-0.017	-0.009	54.508	0.000	0.000	0.000	0.000	0.000	0.000
273	A	313	THR	0	-0.056	-0.032	57.390	0.000	0.000	0.000	0.000	0.000	0.000
274	A	314	MET	0	0.023	0.017	53.475	0.000	0.000	0.000	0.000	0.000	0.000
275	A	315	LEU	0	0.002	-0.001	53.254	0.000	0.000	0.000	0.000	0.000	0.000
276	A	316	ALA	0	0.006	-0.012	57.109	0.000	0.000	0.000	0.000	0.000	0.000
277	A	317	GLN	0	-0.050	-0.042	60.328	0.000	0.000	0.000	0.000	0.000	0.000
278	A	318	HIS	0	-0.024	-0.012	57.729	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	319	ARG	1	0.798	0.924	59.695	0.006	0.006	0.000	0.000	0.000	0.000
280	A	320	SER	0	0.011	-0.014	61.335	0.000	0.000	0.000	0.000	0.000	0.000
281	A	321	ALA	0	-0.063	-0.034	64.261	0.000	0.000	0.000	0.000	0.000	0.000
282	A	322	LYS	1	0.945	0.967	65.405	0.006	0.006	0.000	0.000	0.000	0.000
283	A	323	GLN	0	-0.040	0.003	67.580	0.000	0.000	0.000	0.000	0.000	0.000
284	A	324	LEU	0	0.004	0.015	62.185	0.000	0.000	0.000	0.000	0.000	0.000
285	A	325	SER	0	-0.002	-0.043	60.902	0.000	0.000	0.000	0.000	0.000	0.000
286	A	326	GLY	0	0.046	0.007	63.842	0.000	0.000	0.000	0.000	0.000	0.000
287	A	327	ARG	1	0.799	0.886	58.726	0.004	0.004	0.000	0.000	0.000	0.000
288	A	328	VAL	0	0.076	0.033	58.658	0.000	0.000	0.000	0.000	0.000	0.000
289	A	329	ALA	0	0.059	0.036	61.151	0.000	0.000	0.000	0.000	0.000	0.000
290	A	330	LYS	1	0.897	0.951	63.689	0.001	0.001	0.000	0.000	0.000	0.000
291	A	331	ALA	0	-0.001	0.002	59.594	0.001	0.001	0.000	0.000	0.000	0.000
292	A	332	VAL	0	0.081	0.030	60.519	0.000	0.000	0.000	0.000	0.000	0.000
293	A	333	ILE	0	-0.047	-0.022	62.425	0.000	0.000	0.000	0.000	0.000	0.000
294	A	334	LYS	1	0.851	0.927	62.214	0.000	0.000	0.000	0.000	0.000	0.000
295	A	335	VAL	0	0.007	0.019	60.552	0.000	0.000	0.000	0.000	0.000	0.000
296	A	336	PRO	0	-0.012	-0.005	62.182	0.000	0.000	0.000	0.000	0.000	0.000
297	A	337	ASP	-1	-0.751	-0.857	65.247	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	338	LEU	0	0.023	0.022	63.853	0.000	0.000	0.000	0.000	0.000	0.000
299	A	339	VAL	0	0.007	0.013	66.219	0.000	0.000	0.000	0.000	0.000	0.000
300	A	340	SER	0	-0.006	-0.047	68.278	0.000	0.000	0.000	0.000	0.000	0.000
301	A	341	SER	0	-0.058	-0.030	62.738	0.000	0.000	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.026	-0.021	62.703	0.000	0.000	0.000	0.000	0.000	0.000
303	A	343	ARG	1	0.908	0.948	64.893	0.002	0.002	0.000	0.000	0.000	0.000
304	A	344	ASP	-1	-0.819	-0.873	61.710	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	345	ILE	0	0.043	0.012	59.604	0.000	0.000	0.000	0.000	0.000	0.000
306	A	346	SER	0	-0.068	-0.035	61.840	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	347	LYS	1	0.810	0.896	62.703	0.004	0.004	0.000	0.000	0.000	0.000
308	A	348	GLU	-1	-0.968	-0.963	56.694	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	349	HIS	0	-0.010	-0.013	55.861	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	GLN	0	0.022	0.017	60.609	0.000	0.000	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.055	0.010	62.216	0.000	0.000	0.000	0.000	0.000	0.000
312	A	352	ASP	-1	-0.742	-0.846	64.516	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	353	LYS	1	0.761	0.870	63.424	0.008	0.008	0.000	0.000	0.000	0.000
314	A	354	LEU	0	0.002	0.009	61.243	0.000	0.000	0.000	0.000	0.000	0.000
315	A	355	ALA	0	0.041	0.022	64.726	0.000	0.000	0.000	0.000	0.000	0.000
316	A	356	ASN	0	0.036	0.005	68.067	0.000	0.000	0.000	0.000	0.000	0.000
317	A	357	GLY	0	0.058	0.017	66.909	0.000	0.000	0.000	0.000	0.000	0.000
318	A	358	LEU	0	-0.032	-0.016	64.680	0.000	0.000	0.000	0.000	0.000	0.000
319	A	359	VAL	0	0.015	0.014	68.206	0.000	0.000	0.000	0.000	0.000	0.000
320	A	360	LEU	0	0.013	-0.002	70.506	0.000	0.000	0.000	0.000	0.000	0.000
321	A	361	ALA	0	0.003	0.014	67.910	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	PHE	0	-0.036	-0.030	67.771	0.000	0.000	0.000	0.000	0.000	0.000
323	A	363	VAL	0	0.057	0.025	72.406	0.000	0.000	0.000	0.000	0.000	0.000
324	A	364	ASP	-1	-0.815	-0.888	71.761	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	365	ARG	1	0.817	0.887	70.774	0.001	0.001	0.000	0.000	0.000	0.000
326	A	366	LEU	0	-0.063	-0.028	73.643	0.000	0.000	0.000	0.000	0.000	0.000
327	A	367	ALA	0	0.019	0.001	76.996	0.000	0.000	0.000	0.000	0.000	0.000
328	A	368	LYS	1	0.820	0.905	71.769	0.003	0.003	0.000	0.000	0.000	0.000
329	A	369	LYS	1	0.915	0.957	74.360	0.000	0.000	0.000	0.000	0.000	0.000
330	A	370	GLY	0	0.060	0.047	77.458	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	ASP	-1	-0.819	-0.899	74.161	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	ILE	0	0.076	0.032	77.257	0.000	0.000	0.000	0.000	0.000	0.000
333	A	373	ARG	1	0.920	0.966	71.522	0.000	0.000	0.000	0.000	0.000	0.000
334	A	374	THR	0	-0.032	-0.028	73.433	0.000	0.000	0.000	0.000	0.000	0.000
335	A	375	LEU	0	0.007	0.021	75.323	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	PRO	0	0.022	0.003	75.696	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	VAL	0	-0.001	0.022	70.713	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	ILE	0	0.019	-0.001	73.705	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	ASN	0	0.038	0.033	75.489	0.000	0.000	0.000	0.000	0.000	0.000
340	A	380	SER	0	-0.021	-0.025	73.780	0.000	0.000	0.000	0.000	0.000	0.000
341	A	381	LEU	0	0.020	0.002	69.113	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	LEU	0	-0.029	0.003	73.013	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	LEU	0	-0.008	-0.012	76.074	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	SER	0	-0.043	-0.031	71.681	0.000	0.000	0.000	0.000	0.000	0.000
345	A	385	GLU	-1	-0.836	-0.899	73.080	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	386	LEU	0	-0.052	-0.020	67.843	0.000	0.000	0.000	0.000	0.000	0.000
347	A	387	LEU	0	-0.075	-0.035	70.344	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	GLN	0	0.008	-0.006	70.105	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-0.764	-0.896	74.403	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	390	LYS	1	1.018	0.993	76.214	0.006	0.006	0.000	0.000	0.000	0.000
351	A	391	GLN	0	-0.117	-0.056	69.686	0.000	0.000	0.000	0.000	0.000	0.000
352	A	392	ALA	0	0.060	0.026	75.135	0.000	0.000	0.000	0.000	0.000	0.000
353	A	393	LYS	1	0.828	0.918	77.528	0.004	0.004	0.000	0.000	0.000	0.000
354	A	394	VAL	0	-0.034	-0.015	75.316	0.000	0.000	0.000	0.000	0.000	0.000
355	A	395	ALA	0	-0.017	-0.010	75.402	0.000	0.000	0.000	0.000	0.000	0.000
356	A	396	TYR	0	0.020	-0.009	77.269	0.000	0.000	0.000	0.000	0.000	0.000
357	A	397	LYS	1	0.810	0.900	80.893	0.004	0.004	0.000	0.000	0.000	0.000
358	A	398	ALA	0	-0.034	-0.012	77.613	0.000	0.000	0.000	0.000	0.000	0.000
359	A	399	LEU	0	-0.021	-0.017	79.242	0.000	0.000	0.000	0.000	0.000	0.000
360	A	400	LEU	0	0.018	0.018	80.708	0.000	0.000	0.000	0.000	0.000	0.000
361	A	401	LEU	0	0.031	0.022	81.043	0.000	0.000	0.000	0.000	0.000	0.000
362	A	402	ALA	0	-0.064	-0.035	79.370	0.000	0.000	0.000	0.000	0.000	0.000
363	A	403	ALA	0	0.015	0.006	81.264	0.000	0.000	0.000	0.000	0.000	0.000
364	A	404	HIS	0	-0.037	-0.018	84.446	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LYS	1	0.887	0.959	79.526	0.003	0.003	0.000	0.000	0.000	0.000
366	A	406	ILE	0	-0.020	-0.004	81.357	0.000	0.000	0.000	0.000	0.000	0.000
367	A	407	ASP	-1	-0.880	-0.925	84.355	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	415	ASN	0	0.059	0.010	87.783	0.000	0.000	0.000	0.000	0.000	0.000
369	A	416	ILE	0	0.022	0.007	82.597	0.000	0.000	0.000	0.000	0.000	0.000
370	A	417	ARG	1	0.840	0.895	85.523	0.001	0.001	0.000	0.000	0.000	0.000
371	A	418	LYS	1	0.993	1.026	88.053	0.000	0.000	0.000	0.000	0.000	0.000
372	A	419	GLN	0	0.004	-0.010	84.042	0.000	0.000	0.000	0.000	0.000	0.000
373	A	420	VAL	0	0.016	-0.005	82.419	0.000	0.000	0.000	0.000	0.000	0.000
374	A	421	GLY	0	0.054	0.037	84.762	0.000	0.000	0.000	0.000	0.000	0.000
375	A	422	SER	0	0.018	0.010	87.035	0.000	0.000	0.000	0.000	0.000	0.000
376	A	423	ALA	0	-0.063	-0.045	82.395	0.000	0.000	0.000	0.000	0.000	0.000
377	A	424	LEU	0	0.013	0.008	84.118	0.000	0.000	0.000	0.000	0.000	0.000
378	A	425	VAL	0	0.058	0.051	85.799	0.000	0.000	0.000	0.000	0.000	0.000
379	A	426	ARG	1	0.916	0.967	81.679	0.001	0.001	0.000	0.000	0.000	0.000
380	A	427	LEU	0	-0.056	-0.035	80.437	0.000	0.000	0.000	0.000	0.000	0.000
381	A	428	SER	0	-0.029	-0.026	84.372	0.000	0.000	0.000	0.000	0.000	0.000
382	A	429	GLN	0	-0.011	-0.014	87.273	0.000	0.000	0.000	0.000	0.000	0.000
383	A	430	ALA	0	-0.046	-0.012	83.434	0.000	0.000	0.000	0.000	0.000	0.000
384	A	431	GLU	-1	-0.866	-0.950	84.420	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	432	GLY	0	0.026	0.030	83.585	0.000	0.000	0.000	0.000	0.000	0.000
386	A	433	ASP	-1	-0.872	-0.925	80.197	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	434	VAL	0	-0.047	-0.029	77.792	0.000	0.000	0.000	0.000	0.000	0.000
388	A	435	GLY	0	0.033	0.016	80.627	0.000	0.000	0.000	0.000	0.000	0.000
389	A	436	ASP	-1	-0.810	-0.882	84.199	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	437	ALA	0	-0.040	-0.007	80.922	0.000	0.000	0.000	0.000	0.000	0.000
391	A	438	ILE	0	-0.047	-0.029	80.701	0.000	0.000	0.000	0.000	0.000	0.000
392	A	439	ARG	1	0.827	0.883	84.021	0.002	0.002	0.000	0.000	0.000	0.000
393	A	440	THR	0	-0.024	-0.016	85.148	0.000	0.000	0.000	0.000	0.000	0.000
394	A	441	ALA	0	-0.055	-0.038	83.118	0.000	0.000	0.000	0.000	0.000	0.000
395	A	442	ILE	0	-0.020	-0.012	85.254	0.000	0.000	0.000	0.000	0.000	0.000
396	A	443	GLN	0	0.033	0.024	88.284	0.000	0.000	0.000	0.000	0.000	0.000
397	A	444	GLU	-1	-0.856	-0.910	84.545	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	445	VAL	0	-0.084	-0.059	86.099	0.000	0.000	0.000	0.000	0.000	0.000
399	A	446	ASP	-1	-0.899	-0.935	88.765	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	447	PHE	0	-0.034	-0.012	89.861	0.000	0.000	0.000	0.000	0.000	0.000
401	A	448	ASN	0	0.044	0.024	91.814	0.000	0.000	0.000	0.000	0.000	0.000
402	A	449	ILE	0	0.016	-0.004	90.195	0.000	0.000	0.000	0.000	0.000	0.000
403	A	450	GLU	-1	-0.844	-0.926	92.912	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	451	GLU	-1	-0.905	-0.949	96.489	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	452	LEU	0	-0.066	-0.025	89.372	0.000	0.000	0.000	0.000	0.000	0.000
406	A	453	GLU	-1	-0.890	-0.952	93.621	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	454	LEU	0	0.040	0.015	94.751	0.000	0.000	0.000	0.000	0.000	0.000
408	A	455	LYS	1	0.870	0.939	95.568	0.001	0.001	0.000	0.000	0.000	0.000
409	A	456	LEU	0	-0.128	-0.061	90.730	0.000	0.000	0.000	0.000	0.000	0.000
410	A	457	GLY	0	0.004	0.003	94.420	0.000	0.000	0.000	0.000	0.000	0.000
411	A	458	ALA	0	-0.050	-0.014	97.187	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:27:ALA)