FMO DATABASE

FMODB ID: YV532

Calculation Name: 1QE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QE0

Chain ID: A

ChEMBL ID:

UniProt ID: P60911

Base Structure: X-ray

Registration Date: 2023-09-24

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6206145.493951
FMO2-HF: Nuclear repulsion	6047152.986624
FMO2-HF: Total energy	-158992.507327
FMO2-MP2: Total energy	-159452.234019

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:1:MET)

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

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.
-12.237	-7.575	2.793	-2.697	-4.759	-0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.003

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	3	LYS	1	0.871	0.926	2.380	-11.100	-6.660	2.792	-2.647	-4.586	-0.005
4	A	4	ILE	0	0.068	0.053	4.158	0.178	0.400	0.001	-0.050	-0.173	0.000
5	A	5	PRO	0	0.016	0.006	7.380	0.246	0.246	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.963	0.975	10.665	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.023	0.010	11.870	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.006	0.004	11.360	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.046	0.025	11.155	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.887	-0.941	8.431	-1.203	-1.203	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.011	0.014	11.750	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.010	-0.001	9.348	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.015	-0.015	13.455	0.055	0.055	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.761	-0.873	15.929	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.784	-0.858	16.495	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.115	-0.061	17.422	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.798	0.895	19.256	0.114	0.114	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.881	0.911	19.580	0.110	0.110	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.023	-0.016	19.675	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.941	0.964	20.175	0.222	0.222	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.024	-0.004	25.120	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.024	0.010	25.637	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.946	-0.988	23.617	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.031	-0.013	28.292	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.043	0.018	30.993	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.035	-0.014	29.324	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.825	-0.888	31.338	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.920	-0.950	34.194	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.017	0.003	36.363	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.059	-0.026	35.501	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.066	-0.035	38.019	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.042	-0.018	39.953	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.005	-0.003	40.622	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.035	-0.009	42.969	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.006	-0.012	39.087	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.801	0.884	38.743	0.076	0.076	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.754	-0.826	30.625	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.047	-0.022	33.987	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.790	0.857	29.010	0.160	0.160	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.003	-0.002	29.686	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.008	-0.016	27.939	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.017	0.013	21.476	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.048	-0.028	24.051	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.729	-0.826	26.707	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.046	-0.066	29.878	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.015	-0.005	30.171	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.846	-0.904	32.259	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.024	0.008	32.918	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.051	-0.006	29.472	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.059	-0.012	33.500	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.765	0.881	35.449	0.080	0.080	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.894	-0.930	24.935	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	64	MET	0	0.021	-0.001	24.543	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	65	TYR	0	0.009	-0.003	17.278	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.011	-0.016	23.355	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.044	-0.025	23.190	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.814	0.897	26.175	0.129	0.129	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.809	-0.903	24.581	-0.242	-0.242	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.921	0.946	27.732	0.210	0.210	0.000	0.000	0.000	0.000
60	A	71	GLY	0	-0.011	0.002	29.986	0.011	0.011	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.823	-0.904	30.697	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.900	0.951	31.923	0.140	0.140	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.008	-0.002	30.663	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.012	0.013	26.453	0.006	0.006	0.000	0.000	0.000	0.000
65	A	76	THR	0	-0.006	-0.006	26.434	0.005	0.005	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.017	0.003	19.789	0.002	0.002	0.000	0.000	0.000	0.000
67	A	78	ARG	1	0.835	0.924	24.443	0.209	0.209	0.000	0.000	0.000	0.000
68	A	79	PRO	0	0.041	0.030	25.221	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.804	-0.914	26.690	-0.094	-0.094	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.052	0.034	28.939	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.010	-0.005	30.989	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.012	-0.001	33.897	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.017	-0.009	31.919	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.026	-0.008	33.961	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.030	0.017	36.189	0.003	0.003	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.759	0.828	33.603	0.127	0.127	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.000	-0.006	36.188	0.003	0.003	0.000	0.000	0.000	0.000
78	A	89	TYR	0	0.088	0.027	38.208	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.016	0.029	41.437	0.003	0.003	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.872	-0.903	37.755	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	92	HIS	0	-0.066	-0.038	38.061	0.000	0.000	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.759	0.880	43.170	0.082	0.082	0.000	0.000	0.000	0.000
83	A	94	MET	0	-0.006	0.012	39.702	0.004	0.004	0.000	0.000	0.000	0.000
84	A	95	GLN	0	0.106	0.052	45.696	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	GLY	0	-0.048	-0.021	48.650	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	ASN	0	-0.044	-0.012	46.021	0.003	0.003	0.000	0.000	0.000	0.000
87	A	98	PRO	0	0.010	-0.001	49.632	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.071	-0.030	46.907	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	GLN	0	-0.010	-0.002	48.262	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.009	0.004	46.507	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.043	-0.023	42.332	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.809	0.900	42.399	0.058	0.058	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.032	-0.022	37.659	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	105	TYR	0	-0.023	-0.044	32.616	0.006	0.006	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.030	-0.024	29.685	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	107	ASN	0	0.068	0.014	27.015	0.003	0.003	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.004	0.011	24.263	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	109	PRO	0	-0.046	-0.008	20.166	0.011	0.011	0.000	0.000	0.000	0.000
99	A	110	MET	0	-0.048	0.012	22.223	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	PHE	0	-0.009	-0.027	18.119	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.876	0.923	21.477	0.118	0.118	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.048	-0.027	17.694	0.027	0.027	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.033	-0.039	14.154	0.018	0.018	0.000	0.000	0.000	0.000
104	A	122	ARG	1	0.849	0.937	16.019	0.121	0.121	0.000	0.000	0.000	0.000
105	A	123	GLN	0	-0.045	-0.011	16.193	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	124	PHE	0	-0.007	-0.003	18.171	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	125	ASN	0	0.028	-0.014	20.821	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	126	GLN	0	0.013	0.014	23.024	0.009	0.009	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.071	0.014	26.613	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.015	0.003	29.547	0.008	0.008	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.015	-0.004	33.082	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.781	-0.856	36.665	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	131	ALA	0	-0.008	-0.003	39.420	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	132	ILE	0	-0.018	-0.005	40.888	0.003	0.003	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.025	0.013	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	ALA	0	-0.052	-0.042	48.709	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	GLU	-1	-0.788	-0.869	49.459	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	136	ASN	0	0.006	0.015	50.815	0.003	0.003	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.075	0.041	50.820	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.003	-0.021	50.921	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.005	-0.009	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.718	-0.825	46.288	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.039	0.019	46.037	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.829	-0.872	44.752	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	143	VAL	0	0.004	-0.009	41.309	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	144	LEU	0	0.000	0.001	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.031	0.017	43.058	0.001	0.001	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.048	-0.005	38.931	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	VAL	0	-0.021	-0.013	36.731	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	148	MET	0	0.011	0.011	37.723	0.000	0.000	0.000	0.000	0.000	0.000
131	A	149	HIS	0	0.019	0.020	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	150	ILE	0	0.012	0.001	33.730	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	151	TYR	0	0.056	0.023	30.800	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.023	0.005	35.362	0.000	0.000	0.000	0.000	0.000	0.000
135	A	153	SER	0	-0.085	-0.035	36.104	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	PHE	0	-0.016	-0.006	30.972	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.042	0.027	33.582	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	LEU	0	-0.049	-0.013	31.517	0.005	0.005	0.000	0.000	0.000	0.000
139	A	157	LYS	1	0.801	0.872	35.593	0.015	0.015	0.000	0.000	0.000	0.000
140	A	158	HIS	0	-0.034	-0.001	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	159	LEU	0	-0.015	-0.018	35.903	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	LYS	1	0.808	0.889	39.099	0.007	0.007	0.000	0.000	0.000	0.000
143	A	161	LEU	0	0.042	0.029	40.257	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.042	-0.023	41.343	0.003	0.003	0.000	0.000	0.000	0.000
145	A	163	ILE	0	0.006	-0.006	42.732	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	164	ASN	0	0.025	0.003	45.426	0.004	0.004	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.009	-0.003	47.530	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	166	VAL	0	-0.044	-0.027	45.916	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	GLY	0	0.018	0.002	49.135	0.000	0.000	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.711	-0.835	50.813	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	169	MET	0	0.000	-0.010	50.130	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.058	-0.023	53.359	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	SER	0	0.046	0.004	54.084	0.002	0.002	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.852	0.933	45.880	0.033	0.033	0.000	0.000	0.000	0.000
155	A	173	LYS	1	0.790	0.884	52.869	0.021	0.021	0.000	0.000	0.000	0.000
156	A	174	GLU	-1	-0.923	-0.970	55.463	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	175	TYR	0	-0.011	-0.028	49.990	0.001	0.001	0.000	0.000	0.000	0.000
158	A	176	ASN	0	0.044	0.000	50.248	0.002	0.002	0.000	0.000	0.000	0.000
159	A	177	GLU	-1	-0.810	-0.881	53.891	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	178	ALA	0	-0.033	-0.013	56.996	0.001	0.001	0.000	0.000	0.000	0.000
161	A	179	LEU	0	-0.004	-0.005	50.801	0.002	0.002	0.000	0.000	0.000	0.000
162	A	180	VAL	0	-0.019	-0.004	54.817	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.899	0.940	56.286	0.012	0.012	0.000	0.000	0.000	0.000
164	A	182	HIS	0	-0.030	0.005	53.754	0.002	0.002	0.000	0.000	0.000	0.000
165	A	183	PHE	0	0.030	-0.009	50.666	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	GLU	-1	-0.927	-0.959	55.203	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	185	PRO	0	-0.068	-0.038	57.452	0.001	0.001	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.018	0.016	55.015	0.001	0.001	0.000	0.000	0.000	0.000
169	A	187	ILE	0	0.002	0.019	51.750	0.001	0.001	0.000	0.000	0.000	0.000
170	A	188	HIS	0	-0.093	-0.075	52.847	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	GLU	-1	-0.953	-0.965	53.009	0.003	0.003	0.000	0.000	0.000	0.000
172	A	190	PHE	0	-0.020	0.003	47.954	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	CYS	0	-0.020	-0.001	43.598	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	SER	0	0.055	0.001	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	ASP	-1	-0.867	-0.891	41.431	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	194	CYS	0	0.046	0.001	44.950	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.016	-0.006	46.803	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	196	SER	0	-0.040	-0.022	46.848	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.827	0.882	41.023	0.017	0.017	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.040	0.008	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	199	HIS	0	0.013	-0.008	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.069	-0.043	47.180	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.822	-0.902	44.564	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.027	0.025	47.523	0.001	0.001	0.000	0.000	0.000	0.000
185	A	203	MET	0	0.008	0.013	45.968	0.001	0.001	0.000	0.000	0.000	0.000
186	A	204	ARG	1	0.879	0.942	38.761	0.033	0.033	0.000	0.000	0.000	0.000
187	A	205	ILE	0	-0.003	0.005	44.202	0.000	0.000	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.112	-0.036	44.061	0.003	0.003	0.000	0.000	0.000	0.000
189	A	219	THR	0	-0.039	-0.039	51.105	0.000	0.000	0.000	0.000	0.000	0.000
190	A	220	ALA	0	0.028	0.030	51.755	0.000	0.000	0.000	0.000	0.000	0.000
191	A	221	PRO	0	-0.006	0.006	53.374	0.000	0.000	0.000	0.000	0.000	0.000
192	A	222	ARG	1	0.899	0.965	49.210	0.005	0.005	0.000	0.000	0.000	0.000
193	A	223	ILE	0	0.030	0.016	48.777	0.000	0.000	0.000	0.000	0.000	0.000
194	A	224	THR	0	0.026	0.002	50.576	0.000	0.000	0.000	0.000	0.000	0.000
195	A	225	ASP	-1	-0.923	-0.954	53.187	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	226	PHE	0	-0.045	-0.036	55.495	0.001	0.001	0.000	0.000	0.000	0.000
197	A	227	LEU	0	0.004	0.027	52.447	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	228	ASN	0	0.002	-0.002	56.499	0.001	0.001	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.868	-0.945	59.029	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	230	GLU	-1	-0.919	-0.952	58.705	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	231	SER	0	0.016	0.011	54.692	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	232	LYS	1	0.790	0.894	54.832	0.016	0.016	0.000	0.000	0.000	0.000
203	A	233	ALA	0	0.017	0.008	56.843	0.000	0.000	0.000	0.000	0.000	0.000
204	A	234	TYR	0	-0.040	-0.044	50.019	0.000	0.000	0.000	0.000	0.000	0.000
205	A	235	TYR	0	-0.041	-0.057	49.117	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	236	GLU	-1	-0.822	-0.913	53.172	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	237	GLN	0	-0.052	-0.010	55.513	0.001	0.001	0.000	0.000	0.000	0.000
208	A	238	VAL	0	-0.035	-0.018	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.765	0.883	51.018	0.017	0.017	0.000	0.000	0.000	0.000
210	A	240	ALA	0	0.008	0.013	52.511	0.000	0.000	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.010	-0.012	52.159	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	242	LEU	0	-0.019	-0.013	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	243	ASP	-1	-0.858	-0.903	50.609	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	244	ASP	-1	-0.969	-0.983	53.438	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	245	LEU	0	-0.106	-0.056	48.618	0.000	0.000	0.000	0.000	0.000	0.000
216	A	246	GLY	0	-0.028	-0.006	49.925	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	247	ILE	0	-0.043	-0.018	45.283	0.000	0.000	0.000	0.000	0.000	0.000
218	A	248	PRO	0	-0.023	-0.017	45.870	0.001	0.001	0.000	0.000	0.000	0.000
219	A	249	TYR	0	-0.063	-0.059	45.828	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	250	THR	0	-0.027	-0.010	44.983	0.003	0.003	0.000	0.000	0.000	0.000
221	A	251	GLU	-1	-0.778	-0.869	46.582	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	252	ASP	-1	-0.816	-0.909	44.341	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	253	PRO	0	-0.005	-0.012	46.776	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	254	ASN	0	-0.051	-0.038	45.503	0.000	0.000	0.000	0.000	0.000	0.000
225	A	255	LEU	0	0.010	0.033	40.233	0.000	0.000	0.000	0.000	0.000	0.000
226	A	256	VAL	0	-0.025	-0.004	43.693	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	257	ARG	1	0.789	0.872	38.195	0.038	0.038	0.000	0.000	0.000	0.000
228	A	258	GLY	0	0.007	-0.007	42.135	0.000	0.000	0.000	0.000	0.000	0.000
229	A	259	LEU	0	-0.047	-0.018	38.721	0.001	0.001	0.000	0.000	0.000	0.000
230	A	260	ASP	-1	-0.852	-0.946	42.918	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	261	TYR	0	0.023	0.015	38.881	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	TYR	0	-0.021	-0.003	37.737	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	263	THR	0	-0.023	-0.028	44.471	0.002	0.002	0.000	0.000	0.000	0.000
234	A	264	HIS	0	-0.033	-0.026	46.836	0.001	0.001	0.000	0.000	0.000	0.000
235	A	265	THR	0	0.005	-0.012	45.546	0.002	0.002	0.000	0.000	0.000	0.000
236	A	266	ALA	0	-0.025	0.000	42.988	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	267	PHE	0	0.039	0.001	39.084	0.003	0.003	0.000	0.000	0.000	0.000
238	A	268	GLU	-1	-0.822	-0.905	36.711	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	269	LEU	0	-0.008	0.010	36.629	0.003	0.003	0.000	0.000	0.000	0.000
240	A	270	MET	0	-0.042	-0.022	35.739	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	271	MET	0	-0.007	0.018	32.611	0.000	0.000	0.000	0.000	0.000	0.000
242	A	272	ASP	-1	-0.804	-0.891	35.017	0.002	0.002	0.000	0.000	0.000	0.000
243	A	273	ASN	0	-0.002	-0.036	32.131	0.005	0.005	0.000	0.000	0.000	0.000
244	A	274	PRO	0	-0.035	-0.022	33.576	0.002	0.002	0.000	0.000	0.000	0.000
245	A	275	ASN	0	-0.059	-0.028	29.179	0.009	0.009	0.000	0.000	0.000	0.000
246	A	276	TYR	0	-0.025	-0.004	28.452	0.002	0.002	0.000	0.000	0.000	0.000
247	A	277	ASP	-1	-0.901	-0.958	28.944	0.048	0.048	0.000	0.000	0.000	0.000
248	A	278	GLY	0	-0.032	-0.021	30.886	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	279	ALA	0	-0.067	-0.026	33.648	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	280	ILE	0	-0.003	0.009	34.392	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	281	THR	0	-0.029	-0.020	29.636	0.000	0.000	0.000	0.000	0.000	0.000
252	A	282	THR	0	-0.032	-0.018	32.970	0.000	0.000	0.000	0.000	0.000	0.000
253	A	283	LEU	0	-0.031	-0.006	30.889	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	284	CYS	0	-0.090	-0.044	31.282	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	285	GLY	0	0.038	0.018	33.810	0.007	0.007	0.000	0.000	0.000	0.000
256	A	286	GLY	0	0.014	0.000	36.046	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	287	GLY	0	-0.004	0.018	38.788	0.005	0.005	0.000	0.000	0.000	0.000
258	A	288	ARG	1	0.796	0.881	42.135	0.039	0.039	0.000	0.000	0.000	0.000
259	A	289	TYR	0	-0.072	-0.065	40.479	0.001	0.001	0.000	0.000	0.000	0.000
260	A	290	ASN	0	0.010	0.003	44.941	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	291	GLY	0	0.093	0.057	47.052	0.002	0.002	0.000	0.000	0.000	0.000
262	A	292	LEU	0	-0.040	-0.023	39.114	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	293	LEU	0	0.009	-0.006	42.447	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	294	GLU	-1	-0.835	-0.882	44.028	-0.049	-0.049	0.000	0.000	0.000	0.000
265	A	295	LEU	0	-0.016	-0.006	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	296	LEU	0	-0.066	-0.025	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	297	ASP	-1	-0.873	-0.914	41.585	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	298	GLY	0	-0.018	-0.015	44.708	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	299	PRO	0	-0.029	-0.032	46.060	0.003	0.003	0.000	0.000	0.000	0.000
270	A	300	SER	0	-0.002	-0.028	47.833	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	301	GLU	-1	-0.949	-0.973	47.195	-0.049	-0.049	0.000	0.000	0.000	0.000
272	A	302	THR	0	-0.046	-0.014	47.344	0.000	0.000	0.000	0.000	0.000	0.000
273	A	303	GLY	0	0.022	-0.008	44.495	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	304	ILE	0	-0.036	0.002	42.728	0.003	0.003	0.000	0.000	0.000	0.000
275	A	305	GLY	0	0.066	0.046	39.037	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	306	PHE	0	-0.032	-0.034	35.018	0.005	0.005	0.000	0.000	0.000	0.000
277	A	307	ALA	0	-0.010	0.003	31.422	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	308	LEU	0	0.038	0.032	28.819	0.008	0.008	0.000	0.000	0.000	0.000
279	A	309	SER	0	-0.044	-0.034	24.348	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	310	ILE	0	0.074	0.027	23.500	0.010	0.010	0.000	0.000	0.000	0.000
281	A	311	GLU	-1	-0.795	-0.882	20.441	-0.155	-0.155	0.000	0.000	0.000	0.000
282	A	312	ARG	1	0.901	0.938	23.048	0.058	0.058	0.000	0.000	0.000	0.000
283	A	313	LEU	0	-0.012	0.014	26.358	0.010	0.010	0.000	0.000	0.000	0.000
284	A	314	LEU	0	0.007	-0.006	22.000	0.006	0.006	0.000	0.000	0.000	0.000
285	A	315	LEU	0	0.018	0.016	23.297	0.009	0.009	0.000	0.000	0.000	0.000
286	A	316	ALA	0	0.005	0.000	25.233	0.012	0.012	0.000	0.000	0.000	0.000
287	A	317	LEU	0	-0.036	-0.021	27.288	0.006	0.006	0.000	0.000	0.000	0.000
288	A	318	GLU	-1	-0.942	-0.966	22.579	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	319	GLU	-1	-0.857	-0.929	26.759	0.036	0.036	0.000	0.000	0.000	0.000
290	A	320	GLU	-1	-0.793	-0.884	29.075	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	321	GLY	0	-0.070	-0.020	29.958	0.002	0.002	0.000	0.000	0.000	0.000
292	A	322	ILE	0	-0.106	-0.052	30.136	0.001	0.001	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.908	-0.939	26.077	-0.051	-0.051	0.000	0.000	0.000	0.000
294	A	324	LEU	0	-0.018	-0.024	26.788	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	325	ASP	-1	-0.886	-0.932	29.375	-0.047	-0.047	0.000	0.000	0.000	0.000
296	A	326	ILE	0	-0.082	-0.059	24.489	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	327	GLU	-1	-0.823	-0.896	27.362	-0.067	-0.067	0.000	0.000	0.000	0.000
298	A	328	GLU	-1	-0.914	-0.965	21.692	-0.137	-0.137	0.000	0.000	0.000	0.000
299	A	329	ASN	0	-0.027	-0.001	25.716	0.013	0.013	0.000	0.000	0.000	0.000
300	A	330	LEU	0	-0.053	-0.014	26.390	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	331	ASP	-1	-0.790	-0.876	28.592	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	332	LEU	0	-0.005	-0.001	31.606	0.007	0.007	0.000	0.000	0.000	0.000
303	A	333	PHE	0	0.008	-0.006	26.256	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	334	ILE	0	0.002	-0.010	30.936	0.006	0.006	0.000	0.000	0.000	0.000
305	A	335	VAL	0	-0.003	-0.015	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.060	-0.054	32.296	0.001	0.001	0.000	0.000	0.000	0.000
307	A	337	MET	0	-0.038	-0.022	33.828	0.005	0.005	0.000	0.000	0.000	0.000
308	A	338	GLY	0	0.063	0.031	35.377	0.001	0.001	0.000	0.000	0.000	0.000
309	A	339	ASP	-1	-0.829	-0.906	35.829	-0.047	-0.047	0.000	0.000	0.000	0.000
310	A	340	GLN	0	-0.078	-0.041	36.874	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	341	ALA	0	0.091	0.048	38.167	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	342	ASP	-1	-0.823	-0.872	32.082	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	343	ARG	1	0.863	0.890	34.542	0.048	0.048	0.000	0.000	0.000	0.000
314	A	344	TYR	0	-0.003	0.023	36.143	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	345	ALA	0	0.065	0.021	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	346	VAL	0	-0.037	-0.015	31.376	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	347	LYS	1	0.871	0.925	33.583	0.057	0.057	0.000	0.000	0.000	0.000
318	A	348	LEU	0	0.039	0.026	36.513	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	349	LEU	0	-0.005	0.012	28.900	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	350	ASN	0	-0.012	-0.008	33.282	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	351	HIS	0	0.026	0.013	34.198	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	352	LEU	0	0.037	0.025	34.508	0.000	0.000	0.000	0.000	0.000	0.000
323	A	353	ARG	1	0.851	0.916	26.652	0.119	0.119	0.000	0.000	0.000	0.000
324	A	354	HIS	0	-0.078	-0.044	33.278	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	355	ASN	0	-0.053	-0.034	36.206	0.005	0.005	0.000	0.000	0.000	0.000
326	A	356	GLY	0	0.007	0.013	34.411	0.004	0.004	0.000	0.000	0.000	0.000
327	A	357	ILE	0	-0.013	0.010	33.815	0.000	0.000	0.000	0.000	0.000	0.000
328	A	358	LYS	1	0.822	0.896	28.617	0.075	0.075	0.000	0.000	0.000	0.000
329	A	359	ALA	0	0.054	0.031	30.359	0.006	0.006	0.000	0.000	0.000	0.000
330	A	360	ASP	-1	-0.795	-0.901	24.957	-0.129	-0.129	0.000	0.000	0.000	0.000
331	A	361	LYS	1	0.824	0.909	27.686	0.082	0.082	0.000	0.000	0.000	0.000
332	A	362	ASP	-1	-0.762	-0.858	26.233	-0.049	-0.049	0.000	0.000	0.000	0.000
333	A	363	TYR	0	-0.041	-0.031	23.379	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	364	LEU	0	-0.039	-0.034	20.590	0.005	0.005	0.000	0.000	0.000	0.000
335	A	365	GLN	0	-0.012	0.011	24.204	0.011	0.011	0.000	0.000	0.000	0.000
336	A	366	ARG	1	0.854	0.916	21.453	0.054	0.054	0.000	0.000	0.000	0.000
337	A	367	LYS	1	0.987	0.975	27.813	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	368	ILE	0	0.133	0.065	29.799	0.001	0.001	0.000	0.000	0.000	0.000
339	A	369	LYS	1	0.939	0.968	29.995	-0.047	-0.047	0.000	0.000	0.000	0.000
340	A	370	GLY	0	-0.030	-0.017	26.697	0.005	0.005	0.000	0.000	0.000	0.000
341	A	371	GLN	0	0.006	0.007	26.217	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	372	MET	0	0.039	0.017	28.188	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	373	LYS	1	0.956	0.972	25.033	-0.056	-0.056	0.000	0.000	0.000	0.000
344	A	374	GLN	0	-0.002	0.019	21.331	0.013	0.013	0.000	0.000	0.000	0.000
345	A	375	ALA	0	0.039	0.017	24.956	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	376	ASP	-1	-0.942	-0.972	26.246	0.003	0.003	0.000	0.000	0.000	0.000
347	A	377	ARG	1	0.873	0.938	19.236	0.018	0.018	0.000	0.000	0.000	0.000
348	A	378	LEU	0	-0.062	-0.026	21.719	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	379	GLY	0	0.069	0.037	24.261	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	380	ALA	0	-0.074	-0.041	26.988	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	381	LYS	1	0.855	0.920	29.710	0.066	0.066	0.000	0.000	0.000	0.000
352	A	382	PHE	0	0.035	0.026	32.988	0.006	0.006	0.000	0.000	0.000	0.000
353	A	383	THR	0	-0.064	-0.055	32.490	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	384	ILE	0	0.012	0.028	34.534	0.003	0.003	0.000	0.000	0.000	0.000
355	A	385	VAL	0	-0.029	-0.024	35.218	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	386	ILE	0	0.024	0.012	36.806	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	GLY	0	0.022	-0.004	37.769	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	388	ASP	-1	-0.849	-0.925	40.420	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	389	GLN	0	-0.032	-0.008	43.541	0.001	0.001	0.000	0.000	0.000	0.000
360	A	390	GLU	-1	-0.809	-0.904	41.992	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	391	LEU	0	-0.049	-0.019	41.890	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	392	GLU	-1	-0.957	-0.977	44.507	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	393	ASN	0	-0.122	-0.066	47.973	0.001	0.001	0.000	0.000	0.000	0.000
364	A	394	ASN	0	-0.030	-0.025	46.643	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	395	LYS	1	0.930	0.977	46.123	0.018	0.018	0.000	0.000	0.000	0.000
366	A	396	ILE	0	-0.027	-0.009	40.737	0.001	0.001	0.000	0.000	0.000	0.000
367	A	397	ASP	-1	-0.776	-0.845	41.913	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	398	VAL	0	-0.025	-0.017	38.688	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	399	LYS	1	0.873	0.940	36.593	0.006	0.006	0.000	0.000	0.000	0.000
370	A	400	ASN	0	0.038	0.007	37.010	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	401	MET	0	-0.074	-0.044	30.992	0.007	0.007	0.000	0.000	0.000	0.000
372	A	402	THR	0	-0.010	0.010	33.929	0.003	0.003	0.000	0.000	0.000	0.000
373	A	403	THR	0	-0.011	-0.020	35.833	0.004	0.004	0.000	0.000	0.000	0.000
374	A	404	GLY	0	-0.050	-0.010	38.361	0.003	0.003	0.000	0.000	0.000	0.000
375	A	405	GLU	-1	-0.863	-0.925	39.435	-0.012	-0.012	0.000	0.000	0.000	0.000
376	A	406	SER	0	-0.082	-0.089	40.838	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	407	GLU	-1	-0.822	-0.865	42.732	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	408	THR	0	-0.078	-0.058	44.056	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	409	ILE	0	-0.025	-0.002	42.791	0.000	0.000	0.000	0.000	0.000	0.000
380	A	410	GLU	-1	-0.924	-0.972	46.042	-0.029	-0.029	0.000	0.000	0.000	0.000
381	A	411	LEU	0	-0.036	-0.038	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	412	ASP	-1	-0.888	-0.930	43.147	-0.043	-0.043	0.000	0.000	0.000	0.000
383	A	413	ALA	0	-0.007	0.000	44.580	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	414	LEU	0	-0.019	0.007	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	415	VAL	0	0.016	-0.013	39.343	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	416	GLU	-1	-0.810	-0.904	40.956	-0.053	-0.053	0.000	0.000	0.000	0.000
387	A	417	TYR	0	-0.088	-0.070	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	418	PHE	0	-0.009	-0.017	36.327	0.000	0.000	0.000	0.000	0.000	0.000
389	A	419	LYS	1	0.800	0.913	39.139	0.055	0.055	0.000	0.000	0.000	0.000
390	A	420	LYS	1	0.860	0.938	41.027	0.047	0.047	0.000	0.000	0.000	0.000

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