FMO DATABASE

FMODB ID: YNNZ2

Calculation Name: 3Q98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q98

Chain ID: A

ChEMBL ID:

UniProt ID: Q46803

Base Structure: X-ray

Registration Date: 2023-09-27

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	389
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6809463.68435
FMO2-HF: Nuclear repulsion	6654345.36097
FMO2-HF: Total energy	-155118.323381
FMO2-MP2: Total energy	-155562.630119

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.
-33.811	-26.482	17.502	-9.594	-15.236	-0.028

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 : 0.057 / q_NPA : 0.047

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	0.938	0.972	2.237	-7.725	-9.704	10.151	-3.106	-5.066	0.022
4	A	4	THR	0	0.090	0.045	2.615	-6.652	-4.361	1.127	-0.600	-2.817	-0.010
5	A	5	VAL	0	0.014	0.012	3.025	-1.727	-0.362	0.283	-0.593	-1.055	0.003
6	A	6	ASN	0	-0.007	-0.021	5.321	-1.327	-1.163	-0.001	-0.005	-0.158	0.000
7	A	7	GLU	-1	-0.989	-1.003	5.532	0.353	0.353	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.063	0.029	5.889	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.041	0.000	9.103	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.881	0.942	9.946	-1.014	-1.014	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.872	-0.919	12.487	0.181	0.181	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.003	0.001	11.535	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.021	-0.029	15.042	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.105	-0.051	17.025	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.030	0.011	16.455	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.017	-0.013	19.988	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.055	-0.060	21.249	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.013	-0.032	23.738	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.027	-0.007	20.863	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.005	0.012	24.301	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.872	-0.919	25.643	0.133	0.133	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.805	0.897	27.002	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.731	-0.829	27.290	0.099	0.099	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.019	0.000	21.950	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.022	-0.014	26.195	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.020	0.024	29.098	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.008	-0.028	24.328	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.028	0.001	26.591	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.858	-0.912	29.358	0.030	0.030	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.012	-0.003	24.830	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.003	-0.011	25.399	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.051	-0.005	23.562	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.869	20.768	0.108	0.108	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.724	-0.833	19.851	0.119	0.119	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.042	-0.015	20.139	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.859	0.927	16.823	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.089	0.047	15.578	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.005	0.000	15.230	0.046	0.046	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.004	-0.004	14.403	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.800	-0.886	11.234	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.004	-0.006	10.269	0.145	0.145	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.004	0.015	11.033	0.115	0.115	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.003	-0.012	8.038	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.005	0.002	6.386	0.125	0.125	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.006	-0.004	6.844	0.639	0.639	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.813	0.908	8.047	0.723	0.723	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.025	-0.013	2.616	-1.625	-0.818	0.620	-0.586	-0.841	0.005
48	A	48	LEU	0	0.010	-0.001	3.918	-0.027	0.304	0.004	-0.086	-0.249	0.000
49	A	49	ARG	1	0.911	0.967	5.991	-0.542	-0.542	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.045	-0.012	4.501	-0.326	-0.281	-0.001	-0.003	-0.041	0.000
51	A	51	GLU	-1	-0.878	-0.945	2.253	-15.043	-10.739	5.320	-4.614	-5.009	-0.048
52	A	52	ASN	0	-0.092	-0.070	5.298	0.385	0.386	-0.001	-0.001	0.000	0.000
53	A	53	ILE	0	0.044	0.041	5.768	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.059	-0.036	9.120	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.033	-0.009	11.305	0.185	0.185	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.793	0.905	13.221	-0.263	-0.263	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.008	0.018	15.957	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.018	0.026	18.338	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.038	0.004	21.863	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.051	-0.022	23.596	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.107	0.059	26.107	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.030	-0.018	26.823	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.027	0.001	26.214	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.009	-0.002	27.236	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.001	-0.006	28.640	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.025	0.010	30.321	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.001	-0.010	29.845	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.855	0.906	34.715	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.709	-0.843	34.675	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.034	-0.002	37.410	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.060	-0.033	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.023	-0.021	32.166	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.827	0.877	31.107	0.111	0.111	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.004	0.012	25.985	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.874	0.920	26.593	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.048	0.010	22.830	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.013	0.016	20.270	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.060	0.019	20.395	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.050	0.019	22.077	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.045	-0.036	18.151	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.004	0.002	17.445	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.001	0.017	18.384	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.044	-0.019	18.719	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.052	-0.021	12.020	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.023	0.015	15.537	0.065	0.065	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.030	-0.013	17.651	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.005	20.164	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.019	-0.016	23.309	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.023	-0.027	25.292	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.050	-0.035	27.031	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.773	-0.860	30.851	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.025	0.000	32.764	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.966	-0.978	35.862	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	101	HIS	0	0.037	0.019	40.329	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.013	-0.009	42.338	0.003	0.003	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.868	-0.941	43.573	0.008	0.008	0.000	0.000	0.000	0.000
97	A	104	THR	0	0.011	0.011	44.111	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.018	0.033	38.743	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.839	0.902	39.691	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.784	-0.883	40.638	0.035	0.035	0.000	0.000	0.000	0.000
101	A	108	THR	0	-0.047	-0.045	38.789	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.016	0.006	36.301	0.002	0.002	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.020	-0.009	36.397	0.010	0.010	0.000	0.000	0.000	0.000
104	A	111	MET	0	-0.028	-0.008	38.039	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	ILE	0	-0.036	-0.015	34.578	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	SER	0	0.028	-0.018	33.464	0.005	0.005	0.000	0.000	0.000	0.000
107	A	114	PHE	0	-0.022	-0.003	33.583	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	CYS	0	-0.043	-0.022	32.452	0.004	0.004	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.010	0.017	29.566	0.003	0.003	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.801	-0.894	25.098	0.173	0.173	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.030	-0.018	24.734	0.009	0.009	0.000	0.000	0.000	0.000
112	A	119	ILE	0	0.015	0.013	26.889	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.013	0.012	27.309	0.004	0.004	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.018	-0.014	28.016	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.765	0.872	30.018	0.043	0.043	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.785	-0.905	31.854	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.754	-0.839	34.546	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.067	-0.010	37.110	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	TYR	0	-0.004	-0.009	36.333	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.019	-0.008	41.676	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.043	0.035	43.113	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.023	-0.012	42.429	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.010	0.000	39.804	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	ASN	0	-0.001	0.001	32.817	0.007	0.007	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.057	0.035	36.884	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	TYR	0	0.021	0.014	36.167	0.005	0.005	0.000	0.000	0.000	0.000
127	A	134	MET	0	0.011	-0.007	31.362	0.006	0.006	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.817	0.897	33.169	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.840	-0.917	36.595	0.036	0.036	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.035	-0.017	33.732	0.004	0.004	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.011	0.004	33.653	0.006	0.006	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.041	0.017	34.518	0.006	0.006	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.006	0.004	37.781	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.000	0.007	32.113	0.003	0.003	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.827	-0.893	33.399	0.097	0.097	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.893	-0.928	35.844	0.065	0.065	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.068	0.023	38.264	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.064	-0.026	32.593	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.860	0.925	36.398	-0.075	-0.075	0.000	0.000	0.000	0.000
140	A	147	GLN	0	-0.082	-0.053	38.770	0.002	0.002	0.000	0.000	0.000	0.000
141	A	148	GLY	0	-0.034	-0.009	38.793	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.049	-0.015	39.817	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.040	-0.015	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.002	-0.009	33.468	0.004	0.004	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.033	-0.020	29.266	0.012	0.012	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.769	0.845	29.934	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	154	PRO	0	-0.033	-0.003	28.702	0.015	0.015	0.000	0.000	0.000	0.000
148	A	155	ALA	0	0.001	-0.001	24.699	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.017	-0.004	26.661	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.034	-0.019	23.506	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	ASN	0	0.050	-0.001	26.247	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.074	-0.033	24.998	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.077	-0.056	27.418	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.049	0.019	30.097	0.009	0.009	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.759	-0.877	33.236	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	163	ILE	0	0.007	-0.003	33.616	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.758	-0.877	28.286	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	165	HIS	0	0.078	0.019	25.747	0.009	0.009	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.025	0.031	24.462	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	167	THR	0	-0.014	-0.029	21.976	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.030	-0.014	21.459	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	169	SER	0	0.042	0.017	22.007	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	170	MET	0	0.025	0.006	18.832	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.040	-0.011	17.445	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.741	-0.842	17.695	-0.231	-0.231	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.012	0.008	18.514	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.006	0.001	13.965	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	175	TRP	0	-0.010	-0.006	14.397	-0.125	-0.125	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.031	0.013	16.243	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	177	ARG	1	0.841	0.890	12.373	0.171	0.171	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.834	-0.902	10.868	-1.021	-1.021	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.035	-0.015	13.121	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	180	PHE	0	0.022	0.008	16.314	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.009	0.014	13.112	0.032	0.032	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.064	-0.054	13.012	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.052	0.012	15.498	0.012	0.012	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.818	-0.894	18.320	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	185	ASN	0	-0.049	-0.022	16.611	0.056	0.056	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.012	-0.007	19.022	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.844	0.920	22.270	0.113	0.113	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.013	0.011	25.179	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.845	0.926	23.092	0.210	0.210	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.821	0.926	27.353	0.139	0.139	0.000	0.000	0.000	0.000
184	A	191	ILE	0	-0.004	-0.004	25.265	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	192	ALA	0	0.017	0.010	28.953	0.016	0.016	0.000	0.000	0.000	0.000
186	A	193	MET	0	-0.038	0.015	30.512	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	194	THR	0	-0.001	-0.023	31.747	0.008	0.008	0.000	0.000	0.000	0.000
188	A	195	TRP	0	-0.051	-0.030	33.982	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.036	0.019	35.177	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	197	TYR	0	0.002	0.016	37.107	0.009	0.009	0.000	0.000	0.000	0.000
191	A	198	SER	0	0.017	-0.033	37.320	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	199	PRO	0	-0.052	-0.011	39.119	0.006	0.006	0.000	0.000	0.000	0.000
193	A	200	SER	0	-0.039	-0.018	38.120	0.005	0.005	0.000	0.000	0.000	0.000
194	A	201	TYR	0	-0.020	-0.038	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.013	-0.004	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.819	0.906	33.637	0.108	0.108	0.000	0.000	0.000	0.000
197	A	204	PRO	0	0.018	0.006	34.084	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.022	0.022	34.677	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	206	SER	0	-0.045	-0.044	31.416	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	207	VAL	0	0.029	0.013	27.659	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	PRO	0	0.031	0.013	29.344	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	209	GLN	0	-0.007	-0.017	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	210	GLY	0	0.068	0.026	28.299	0.003	0.003	0.000	0.000	0.000	0.000
204	A	211	ILE	0	-0.048	-0.022	25.268	0.000	0.000	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.009	-0.004	27.831	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	213	GLY	0	-0.005	0.020	30.029	0.004	0.004	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.025	-0.013	21.911	0.012	0.012	0.000	0.000	0.000	0.000
208	A	215	MET	0	0.011	-0.004	22.131	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.013	-0.026	25.912	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	ARG	1	0.790	0.903	25.402	0.015	0.015	0.000	0.000	0.000	0.000
211	A	218	PHE	0	-0.029	-0.027	20.792	0.011	0.011	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.058	0.032	24.694	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	220	MET	0	-0.047	-0.005	23.926	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.821	-0.885	27.579	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	222	VAL	0	-0.008	-0.010	28.890	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	223	THR	0	-0.039	-0.024	31.376	0.012	0.012	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.006	0.017	33.955	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.013	-0.014	35.362	0.004	0.004	0.000	0.000	0.000	0.000
219	A	226	HIS	0	-0.002	-0.013	37.476	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	PRO	0	-0.005	0.007	40.162	0.002	0.002	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.941	-0.973	43.641	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.076	0.045	46.056	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	TYR	0	-0.103	-0.080	40.967	0.002	0.002	0.000	0.000	0.000	0.000
224	A	231	ASP	-1	-0.881	-0.929	40.441	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.013	-0.011	34.990	0.002	0.002	0.000	0.000	0.000	0.000
226	A	233	ILE	0	0.014	0.003	37.967	0.003	0.003	0.000	0.000	0.000	0.000
227	A	234	PRO	0	0.010	-0.004	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.887	-0.936	38.852	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.009	-0.009	33.330	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.026	0.020	35.163	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.833	-0.898	37.386	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	239	VAL	0	0.004	0.008	32.475	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.001	0.013	32.550	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.850	0.903	33.500	0.033	0.033	0.000	0.000	0.000	0.000
235	A	242	ASN	0	-0.070	-0.047	35.827	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ASN	0	0.018	0.013	30.186	0.012	0.012	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.028	0.024	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	LYS	1	0.840	0.910	32.378	0.024	0.024	0.000	0.000	0.000	0.000
239	A	246	ALA	0	-0.043	-0.011	31.953	0.002	0.002	0.000	0.000	0.000	0.000
240	A	247	SER	0	-0.057	-0.027	27.565	0.002	0.002	0.000	0.000	0.000	0.000
241	A	248	GLY	0	-0.034	-0.006	28.768	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.018	0.018	30.368	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.118	-0.093	31.161	0.010	0.010	0.000	0.000	0.000	0.000
244	A	251	PHE	0	0.024	-0.005	32.555	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	252	ARG	1	0.877	0.939	35.013	0.082	0.082	0.000	0.000	0.000	0.000
246	A	253	GLN	0	0.040	0.026	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.031	-0.027	38.833	0.003	0.003	0.000	0.000	0.000	0.000
248	A	255	THR	0	0.041	0.016	41.029	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	SER	0	-0.065	-0.059	41.814	0.003	0.003	0.000	0.000	0.000	0.000
250	A	257	MET	0	0.027	0.037	36.071	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.719	-0.857	37.695	-0.106	-0.106	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.907	-0.921	39.081	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.040	-0.018	34.978	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	PHE	0	0.046	-0.016	33.235	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.856	0.915	34.291	0.098	0.098	0.000	0.000	0.000	0.000
256	A	263	ASP	-1	-0.916	-0.944	33.853	-0.139	-0.139	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.041	-0.013	30.706	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.771	-0.872	26.157	-0.218	-0.218	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.028	-0.022	23.458	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	267	VAL	0	0.011	0.006	26.700	0.023	0.023	0.000	0.000	0.000	0.000
261	A	268	TYR	0	-0.037	-0.052	24.577	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.014	0.005	28.884	0.015	0.015	0.000	0.000	0.000	0.000
263	A	270	LYS	1	0.736	0.819	26.518	0.149	0.149	0.000	0.000	0.000	0.000
264	A	271	SER	0	-0.071	-0.041	32.686	0.010	0.010	0.000	0.000	0.000	0.000
265	A	272	TRP	0	-0.040	-0.037	34.299	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.019	0.016	37.158	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	PRO	0	0.062	0.021	40.222	0.001	0.001	0.000	0.000	0.000	0.000
268	A	275	TYR	0	0.033	0.010	40.785	0.004	0.004	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.832	0.920	42.273	0.028	0.028	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.091	0.044	44.271	0.002	0.002	0.000	0.000	0.000	0.000
271	A	278	MET	0	-0.033	0.003	38.383	0.000	0.000	0.000	0.000	0.000	0.000
272	A	279	GLU	-1	-0.887	-0.918	42.880	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	280	GLU	-1	-0.914	-0.970	45.210	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.841	0.897	38.935	0.043	0.043	0.000	0.000	0.000	0.000
275	A	282	THR	0	-0.004	-0.019	43.126	0.001	0.001	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.909	-0.941	45.244	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.000	0.000	48.657	0.002	0.002	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.019	0.001	42.917	0.001	0.001	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.859	0.922	45.883	0.012	0.012	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.041	-0.014	48.381	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	ASN	0	-0.065	-0.026	49.943	0.000	0.000	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.791	-0.886	51.263	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	290	HIS	0	0.034	-0.004	48.877	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	291	GLU	-1	-0.930	-0.946	52.089	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	292	GLY	0	0.024	-0.006	53.886	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	293	LEU	0	0.002	0.004	46.788	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.863	0.927	49.707	0.030	0.030	0.000	0.000	0.000	0.000
288	A	295	ALA	0	-0.064	-0.029	51.333	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	296	LEU	0	0.062	0.027	47.689	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	297	GLU	-1	-0.858	-0.902	46.039	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	298	LYS	1	0.906	0.944	48.153	0.037	0.037	0.000	0.000	0.000	0.000
292	A	299	GLN	0	-0.056	-0.019	50.767	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	300	CYS	0	-0.003	-0.005	45.572	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	301	LEU	0	0.009	0.003	44.747	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	302	ALA	0	-0.025	-0.007	47.108	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	303	GLN	0	-0.026	-0.016	47.337	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	ASN	0	0.045	0.022	41.918	0.001	0.001	0.000	0.000	0.000	0.000
298	A	305	ALA	0	-0.003	0.002	45.301	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	306	GLN	0	-0.041	-0.015	47.414	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	307	HIS	1	0.853	0.917	44.035	0.067	0.067	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.848	0.901	43.334	0.076	0.076	0.000	0.000	0.000	0.000
302	A	309	ASP	-1	-0.898	-0.940	42.446	-0.097	-0.097	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.039	0.013	38.621	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	311	HIS	0	0.034	0.028	37.400	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	312	CYS	0	0.003	-0.002	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	313	THR	0	-0.019	-0.034	34.832	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	314	GLU	-1	-0.774	-0.893	34.920	-0.179	-0.179	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.824	-0.890	36.052	-0.141	-0.141	0.000	0.000	0.000	0.000
309	A	316	MET	0	-0.066	-0.024	36.244	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	MET	0	-0.004	-0.005	29.385	0.002	0.002	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.927	-0.949	33.492	-0.167	-0.167	0.000	0.000	0.000	0.000
312	A	319	LEU	0	-0.050	-0.020	35.818	0.003	0.003	0.000	0.000	0.000	0.000
313	A	320	THR	0	-0.091	-0.048	31.366	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.807	0.882	28.218	0.194	0.194	0.000	0.000	0.000	0.000
315	A	322	ASP	-1	-0.925	-0.973	29.506	-0.237	-0.237	0.000	0.000	0.000	0.000
316	A	323	GLY	0	-0.013	0.013	31.658	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.895	-0.933	27.197	-0.290	-0.290	0.000	0.000	0.000	0.000
318	A	325	ALA	0	-0.013	0.010	26.683	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.035	-0.023	20.757	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	327	TYR	0	0.045	0.014	24.735	0.023	0.023	0.000	0.000	0.000	0.000
321	A	328	MET	0	-0.104	-0.040	21.531	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	329	HIS	0	-0.018	-0.040	24.594	0.017	0.017	0.000	0.000	0.000	0.000
323	A	330	CYM	-1	-0.801	-0.834	24.200	-0.164	-0.164	0.000	0.000	0.000	0.000
324	A	331	LEU	0	-0.017	0.007	22.796	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	332	PRO	0	-0.014	-0.034	26.437	0.011	0.011	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.057	0.044	28.916	0.010	0.010	0.000	0.000	0.000	0.000
327	A	334	ASP	-1	-0.782	-0.841	30.721	-0.108	-0.108	0.000	0.000	0.000	0.000
328	A	335	ILE	0	0.032	0.017	30.113	0.002	0.002	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.006	-0.032	34.451	0.009	0.009	0.000	0.000	0.000	0.000
330	A	337	GLY	0	-0.010	0.002	37.530	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	338	VAL	0	-0.037	-0.010	33.519	0.002	0.002	0.000	0.000	0.000	0.000
332	A	339	SER	0	-0.035	-0.023	33.204	0.002	0.002	0.000	0.000	0.000	0.000
333	A	340	CYS	0	-0.110	-0.046	36.019	0.008	0.008	0.000	0.000	0.000	0.000
334	A	341	LYS	1	0.958	0.974	39.496	0.082	0.082	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.779	-0.877	41.024	-0.088	-0.088	0.000	0.000	0.000	0.000
336	A	343	GLY	0	-0.017	-0.026	37.703	0.005	0.005	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.723	-0.839	33.193	-0.125	-0.125	0.000	0.000	0.000	0.000
338	A	345	VAL	0	-0.050	-0.012	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	346	THR	0	0.042	-0.002	34.342	0.004	0.004	0.000	0.000	0.000	0.000
340	A	347	GLU	-1	-0.927	-0.976	33.196	-0.177	-0.177	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.014	0.019	32.026	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.016	0.011	30.514	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	350	PHE	0	-0.002	-0.007	26.452	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	351	GLU	-1	-0.849	-0.919	27.344	-0.315	-0.315	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.779	0.883	26.559	0.232	0.232	0.000	0.000	0.000	0.000
346	A	353	TYR	0	0.034	0.001	24.368	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	354	ARG	1	0.835	0.916	23.362	0.308	0.308	0.000	0.000	0.000	0.000
348	A	355	ILE	0	-0.008	-0.009	18.141	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	356	ALA	0	0.020	0.019	18.757	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	357	THR	0	0.022	0.006	19.599	0.004	0.004	0.000	0.000	0.000	0.000
351	A	358	TYR	0	-0.006	-0.006	18.655	0.014	0.014	0.000	0.000	0.000	0.000
352	A	359	LYS	1	0.867	0.931	12.332	1.048	1.048	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.800	-0.881	16.092	-0.251	-0.251	0.000	0.000	0.000	0.000
354	A	361	ALA	0	-0.023	-0.019	18.429	0.033	0.033	0.000	0.000	0.000	0.000
355	A	362	SER	0	-0.117	-0.082	13.901	0.003	0.003	0.000	0.000	0.000	0.000
356	A	363	TRP	0	0.037	0.003	9.841	0.068	0.068	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.869	0.942	15.163	0.233	0.233	0.000	0.000	0.000	0.000
358	A	365	PRO	0	-0.032	-0.020	15.517	0.040	0.040	0.000	0.000	0.000	0.000
359	A	366	TYR	0	0.019	0.012	10.873	0.068	0.068	0.000	0.000	0.000	0.000
360	A	367	ILE	0	0.027	0.019	14.246	0.068	0.068	0.000	0.000	0.000	0.000
361	A	368	ILE	0	0.011	0.015	16.699	0.030	0.030	0.000	0.000	0.000	0.000
362	A	369	ALA	0	0.006	0.000	15.443	0.020	0.020	0.000	0.000	0.000	0.000
363	A	370	ALA	0	0.033	0.016	14.618	0.042	0.042	0.000	0.000	0.000	0.000
364	A	371	MET	0	-0.057	-0.005	16.408	0.015	0.015	0.000	0.000	0.000	0.000
365	A	372	ILE	0	0.000	-0.003	20.080	0.007	0.007	0.000	0.000	0.000	0.000
366	A	373	LEU	0	-0.008	-0.013	15.035	0.010	0.010	0.000	0.000	0.000	0.000
367	A	374	SER	0	-0.028	-0.037	18.402	0.017	0.017	0.000	0.000	0.000	0.000
368	A	375	ARG	1	0.767	0.883	20.277	-0.121	-0.121	0.000	0.000	0.000	0.000
369	A	376	LYS	1	0.783	0.893	21.761	-0.172	-0.172	0.000	0.000	0.000	0.000
370	A	377	TYR	0	-0.022	-0.013	19.537	0.016	0.016	0.000	0.000	0.000	0.000
371	A	378	ALA	0	0.043	0.020	20.738	0.009	0.009	0.000	0.000	0.000	0.000
372	A	379	LYS	1	0.816	0.901	18.989	-0.339	-0.339	0.000	0.000	0.000	0.000
373	A	380	PRO	0	0.021	0.014	15.454	0.053	0.053	0.000	0.000	0.000	0.000
374	A	381	GLY	0	0.041	0.030	13.331	0.080	0.080	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.046	0.017	13.679	0.132	0.132	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.004	0.015	15.497	0.046	0.046	0.000	0.000	0.000	0.000
377	A	384	LEU	0	-0.001	-0.011	9.967	0.054	0.054	0.000	0.000	0.000	0.000
378	A	385	GLU	-1	-0.882	-0.948	10.766	1.258	1.258	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.082	-0.048	12.404	0.066	0.066	0.000	0.000	0.000	0.000
380	A	387	LEU	0	0.024	0.010	11.511	0.017	0.017	0.000	0.000	0.000	0.000
381	A	388	LEU	0	-0.048	-0.022	5.731	0.131	0.131	0.000	0.000	0.000	0.000
382	A	389	LYS	1	0.785	0.890	9.337	-1.123	-1.123	0.000	0.000	0.000	0.000
383	A	390	GLU	-1	-0.879	-0.933	12.058	0.518	0.518	0.000	0.000	0.000	0.000
384	A	391	ALA	0	-0.057	-0.019	9.600	-0.096	-0.096	0.000	0.000	0.000	0.000
385	A	392	GLN	0	-0.030	-0.007	10.749	-0.139	-0.139	0.000	0.000	0.000	0.000
386	A	393	GLU	-1	-0.850	-0.933	11.988	0.176	0.176	0.000	0.000	0.000	0.000
387	A	394	ARG	1	0.910	0.960	11.024	0.069	0.069	0.000	0.000	0.000	0.000
388	A	395	VAL	0	-0.072	-0.042	13.805	-0.042	-0.042	0.000	0.000	0.000	0.000
389	A	396	LYS	1	0.974	1.014	14.869	-0.136	-0.136	0.000	0.000	0.000	0.000

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