FMO DATABASE

FMODB ID: 5JMNZ

Calculation Name: 3S8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S8M

Chain ID: A

ChEMBL ID:

UniProt ID: Q2P9J6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6499944.832786
FMO2-HF: Nuclear repulsion	6352098.278102
FMO2-HF: Total energy	-147846.554684
FMO2-MP2: Total energy	-148281.577673

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:12:CYS)

Summations of interaction energy for fragment #1(A:12:CYS)

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.
-17.656	-7.173	9.46	-7.742	-12.199	-0.026

Interaction energy analysis for fragmet #1(A:12:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.021

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	14	THR	0	-0.012	-0.004	2.465	-4.588	0.547	0.932	-2.978	-3.089	0.016
4	A	15	THR	0	-0.007	-0.020	2.218	-6.994	-6.929	3.797	-1.877	-1.985	-0.024
5	A	16	HIS	0	0.094	0.052	4.764	0.524	0.584	-0.001	-0.009	-0.050	0.000
6	A	17	PRO	0	0.038	0.024	7.831	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.026	0.017	10.894	0.016	0.016	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.047	0.027	10.158	0.040	0.040	0.000	0.000	0.000	0.000
9	A	20	CYS	0	-0.076	-0.039	8.498	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.784	-0.878	10.984	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.909	0.936	14.128	0.009	0.009	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.022	0.013	9.835	0.182	0.182	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.051	-0.016	14.159	0.021	0.021	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.006	-0.012	16.464	0.034	0.034	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.796	-0.864	16.191	0.060	0.060	0.000	0.000	0.000	0.000
16	A	27	GLN	0	0.011	-0.006	15.354	0.022	0.022	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.002	0.001	19.776	0.016	0.016	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.027	-0.015	22.188	0.013	0.013	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.003	0.006	22.180	0.013	0.013	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.028	-0.045	23.946	0.010	0.010	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.930	0.961	25.761	0.122	0.122	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.029	-0.001	27.411	0.008	0.008	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.811	0.906	24.558	0.055	0.055	0.000	0.000	0.000	0.000
24	A	35	GLY	0	0.002	0.020	30.239	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.026	-0.004	30.404	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.763	0.848	32.619	0.090	0.090	0.000	0.000	0.000	0.000
27	A	38	ASN	0	0.008	-0.019	34.076	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.822	-0.878	36.595	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	40	GLY	0	0.032	0.023	34.096	0.002	0.002	0.000	0.000	0.000	0.000
30	A	41	PRO	0	-0.059	-0.015	30.564	0.002	0.002	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.848	0.914	33.348	0.121	0.121	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.788	0.900	32.156	0.149	0.149	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.034	0.014	26.899	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	LEU	0	0.012	0.018	26.338	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	46	VAL	0	-0.013	-0.010	21.245	0.006	0.006	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.015	0.005	22.502	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.023	0.006	18.294	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	49	ALA	0	-0.011	-0.022	18.153	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.020	-0.016	13.652	0.066	0.066	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.014	-0.016	11.096	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.023	0.017	12.464	0.082	0.082	0.000	0.000	0.000	0.000
42	A	53	TYR	0	0.039	-0.020	13.879	0.039	0.039	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.064	0.047	17.061	0.046	0.046	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.038	0.009	14.071	0.039	0.039	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.018	0.005	17.429	0.050	0.050	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.042	-0.032	19.156	0.043	0.043	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.859	0.920	20.721	0.401	0.401	0.000	0.000	0.000	0.000
48	A	59	ILE	0	-0.021	-0.009	18.055	0.025	0.025	0.000	0.000	0.000	0.000
49	A	60	THR	0	0.036	0.014	22.373	0.018	0.018	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.011	-0.004	24.908	0.020	0.020	0.000	0.000	0.000	0.000
51	A	62	ALA	0	0.002	0.014	24.991	0.015	0.015	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.053	-0.036	22.606	0.021	0.021	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.011	0.019	26.991	0.018	0.018	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.052	-0.043	28.571	0.016	0.016	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.007	0.008	30.105	0.005	0.005	0.000	0.000	0.000	0.000
56	A	67	ALA	0	-0.071	-0.022	29.307	0.002	0.002	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.768	-0.864	29.103	-0.177	-0.177	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.034	-0.027	25.377	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.020	0.014	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	71	GLY	0	-0.014	-0.007	21.976	0.002	0.002	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.008	0.007	21.763	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	73	PHE	0	0.002	-0.010	16.253	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.011	0.019	15.356	0.028	0.028	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.805	-0.842	11.429	-1.779	-1.779	0.000	0.000	0.000	0.000
65	A	76	LYS	1	0.931	0.955	9.878	2.075	2.075	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.080	0.034	12.421	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	78	GLY	0	-0.010	0.011	12.920	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.040	-0.025	13.591	0.100	0.100	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.064	0.032	15.106	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.035	-0.010	15.683	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.913	0.959	11.052	0.778	0.778	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.056	0.033	7.774	0.019	0.019	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.049	0.025	9.575	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.076	-0.083	7.544	-0.388	-0.388	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.058	0.026	6.087	0.324	0.324	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.007	0.005	7.930	0.409	0.409	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.019	0.014	11.143	0.210	0.210	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.022	-0.039	8.927	0.175	0.175	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.033	-0.018	10.557	0.213	0.213	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.009	-0.013	13.373	0.148	0.148	0.000	0.000	0.000	0.000
81	A	92	ALA	0	-0.002	0.011	15.579	0.084	0.084	0.000	0.000	0.000	0.000
82	A	93	ALA	0	-0.016	-0.003	15.620	0.077	0.077	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.007	-0.018	17.396	0.057	0.057	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.731	-0.842	19.469	-0.270	-0.270	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.850	0.920	19.676	0.256	0.256	0.000	0.000	0.000	0.000
86	A	97	HIS	0	-0.042	-0.049	19.646	0.045	0.045	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.006	0.002	23.275	0.025	0.025	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.791	0.879	25.000	0.290	0.290	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.053	-0.015	26.187	0.018	0.018	0.000	0.000	0.000	0.000
90	A	101	ALA	0	-0.089	-0.040	27.544	0.017	0.017	0.000	0.000	0.000	0.000
91	A	102	GLY	0	-0.018	-0.006	29.281	0.009	0.009	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.043	-0.004	27.389	0.004	0.004	0.000	0.000	0.000	0.000
93	A	104	TYR	0	-0.051	-0.059	29.299	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	105	SER	0	-0.063	-0.068	23.819	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.891	0.956	25.499	0.256	0.256	0.000	0.000	0.000	0.000
96	A	107	SER	0	0.016	0.005	20.860	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.002	0.012	22.402	0.018	0.018	0.000	0.000	0.000	0.000
98	A	109	ASN	0	0.005	-0.012	16.998	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	110	GLY	0	-0.012	-0.029	20.040	0.038	0.038	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.856	-0.933	20.347	-0.507	-0.507	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.042	0.024	21.119	0.048	0.048	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.020	0.005	19.931	0.036	0.036	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.048	-0.019	24.603	0.044	0.044	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.780	-0.909	26.866	-0.239	-0.239	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.039	-0.017	28.163	0.009	0.009	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.029	0.017	25.397	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.806	0.878	27.328	0.291	0.291	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.011	-0.002	30.111	0.012	0.012	0.000	0.000	0.000	0.000
109	A	120	GLN	0	-0.002	-0.005	27.823	0.008	0.008	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.028	0.008	27.291	0.006	0.006	0.000	0.000	0.000	0.000
111	A	122	ILE	0	0.000	-0.003	29.960	0.014	0.014	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.913	-0.954	33.283	-0.169	-0.169	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.022	0.009	28.316	0.008	0.008	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.009	-0.001	31.277	0.009	0.009	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.846	0.922	34.066	0.165	0.165	0.000	0.000	0.000	0.000
116	A	127	THR	0	-0.065	-0.042	35.362	0.008	0.008	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.867	-0.909	31.024	-0.220	-0.220	0.000	0.000	0.000	0.000
118	A	129	MET	0	-0.045	0.001	30.334	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.007	-0.004	34.680	0.007	0.007	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.020	-0.003	37.378	0.008	0.008	0.000	0.000	0.000	0.000
121	A	132	GLN	0	-0.017	-0.020	37.027	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.011	-0.013	31.358	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.786	-0.899	33.558	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.014	0.003	28.675	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.002	0.003	28.295	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.005	0.011	23.112	0.012	0.012	0.000	0.000	0.000	0.000
127	A	138	TYR	0	-0.037	-0.037	23.516	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.005	-0.019	18.671	0.037	0.037	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.036	-0.021	16.421	0.014	0.014	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.043	0.032	17.876	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	142	SER	0	0.020	0.002	15.935	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	143	PRO	0	0.026	0.012	14.113	0.061	0.061	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.041	-0.040	16.699	0.045	0.045	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.906	0.961	19.207	0.259	0.259	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.929	0.981	22.552	0.354	0.354	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.003	-0.005	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	148	PRO	0	0.021	0.012	28.229	0.003	0.003	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.016	0.016	30.564	0.013	0.013	0.000	0.000	0.000	0.000
139	A	150	SER	0	-0.014	-0.009	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.026	-0.013	28.972	0.001	0.001	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.865	-0.930	27.977	-0.227	-0.227	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.044	-0.026	22.015	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.839	0.926	24.341	0.233	0.233	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.940	0.959	18.031	0.405	0.405	0.000	0.000	0.000	0.000
145	A	156	SER	0	0.002	0.010	18.713	0.032	0.032	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.003	-0.007	19.362	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.022	-0.001	16.300	0.011	0.011	0.000	0.000	0.000	0.000
148	A	159	LYS	1	0.851	0.910	19.407	0.163	0.163	0.000	0.000	0.000	0.000
149	A	160	PRO	0	0.027	0.028	22.258	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.012	-0.022	25.396	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	162	GLY	0	-0.006	0.003	28.847	0.007	0.007	0.000	0.000	0.000	0.000
152	A	163	GLN	0	-0.035	-0.013	28.536	0.007	0.007	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.004	-0.026	25.380	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.063	-0.045	20.441	0.005	0.005	0.000	0.000	0.000	0.000
155	A	166	THR	0	-0.008	-0.026	23.407	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.008	0.004	21.455	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	168	THR	0	0.013	0.011	21.363	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	ALA	0	-0.003	-0.018	16.666	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	170	ILE	0	0.032	0.029	13.015	0.006	0.006	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.839	-0.912	11.821	0.820	0.820	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.012	-0.017	8.537	0.036	0.036	0.000	0.000	0.000	0.000
162	A	173	ASN	0	-0.100	-0.050	7.596	0.647	0.647	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.873	0.936	9.727	-0.699	-0.699	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.778	-0.828	11.773	1.312	1.312	0.000	0.000	0.000	0.000
165	A	176	THR	0	0.013	0.011	14.208	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.002	0.001	16.533	0.026	0.026	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.058	-0.027	15.767	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	179	GLN	0	0.032	0.013	19.650	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	180	ALA	0	-0.003	0.004	17.749	0.006	0.006	0.000	0.000	0.000	0.000
170	A	181	SER	0	0.038	0.001	19.728	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.065	-0.015	18.008	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.809	-0.892	21.586	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	184	PRO	0	-0.012	-0.010	23.856	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	185	ALA	0	-0.053	-0.026	25.254	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.022	-0.027	26.403	0.011	0.011	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.043	-0.004	28.747	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	188	GLN	0	0.000	0.003	28.735	0.003	0.003	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.738	-0.830	23.449	-0.175	-0.175	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.024	0.003	25.659	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.893	-0.943	27.723	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.818	-0.920	24.999	-0.233	-0.233	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.023	-0.035	22.395	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	194	ILE	0	-0.044	-0.019	24.390	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	195	THR	0	-0.059	-0.020	26.828	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.072	-0.021	20.345	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	197	MET	0	-0.043	-0.018	18.459	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.014	0.019	23.072	0.015	0.015	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.007	-0.023	26.147	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	200	GLN	0	0.024	0.018	28.772	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.744	-0.868	25.699	-0.319	-0.319	0.000	0.000	0.000	0.000
191	A	202	TRP	0	0.016	0.010	27.139	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.792	-0.875	28.496	-0.150	-0.150	0.000	0.000	0.000	0.000
193	A	204	LEU	0	-0.002	0.008	29.725	0.006	0.006	0.000	0.000	0.000	0.000
194	A	205	TRP	0	-0.039	-0.023	25.781	0.012	0.012	0.000	0.000	0.000	0.000
195	A	206	ILE	0	-0.010	-0.001	30.887	0.008	0.008	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.811	-0.889	33.596	-0.151	-0.151	0.000	0.000	0.000	0.000
197	A	208	ALA	0	-0.051	-0.017	33.202	0.008	0.008	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.012	-0.016	30.831	0.005	0.005	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.820	-0.890	35.260	-0.125	-0.125	0.000	0.000	0.000	0.000
200	A	211	GLY	0	-0.013	0.000	38.453	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.064	-0.024	37.303	0.005	0.005	0.000	0.000	0.000	0.000
202	A	213	GLY	0	0.007	0.000	39.378	0.003	0.003	0.000	0.000	0.000	0.000
203	A	214	VAL	0	-0.026	-0.010	35.013	0.002	0.002	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.045	-0.018	34.274	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.013	0.012	37.260	0.007	0.007	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.880	-0.942	39.235	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.043	-0.024	40.190	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.067	-0.017	35.453	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.930	0.961	33.676	0.124	0.124	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.032	-0.021	29.502	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	222	VAL	0	0.001	-0.007	26.504	0.014	0.014	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.019	0.028	25.511	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	224	PHE	0	0.002	-0.004	20.395	0.021	0.021	0.000	0.000	0.000	0.000
214	A	225	SER	0	-0.012	-0.024	22.502	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	226	TYR	0	-0.060	-0.036	19.913	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.006	0.014	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.025	0.013	22.255	0.005	0.005	0.000	0.000	0.000	0.000
218	A	229	THR	0	0.012	-0.004	21.980	0.006	0.006	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.800	-0.906	24.627	0.023	0.023	0.000	0.000	0.000	0.000
220	A	231	ILE	0	0.006	0.012	22.531	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	232	THR	0	0.007	0.010	19.636	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	TRP	0	0.071	0.043	22.845	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	234	PRO	0	-0.034	-0.018	25.003	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	235	ILE	0	-0.028	-0.020	18.745	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	236	TYR	0	0.042	0.000	15.390	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	237	TRP	0	-0.006	0.024	22.139	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	238	HIS	0	-0.033	-0.019	25.812	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	239	GLY	0	0.048	0.017	25.415	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.025	-0.023	23.838	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	241	LEU	0	0.028	0.014	19.634	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.079	0.046	23.525	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.893	0.940	26.549	0.095	0.095	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.026	0.014	24.670	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.938	0.976	21.778	0.239	0.239	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.005	0.016	27.083	0.005	0.005	0.000	0.000	0.000	0.000
236	A	247	ASP	-1	-0.854	-0.922	29.335	-0.169	-0.169	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.002	0.009	24.968	0.002	0.002	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.773	-0.892	29.015	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	250	ARG	1	0.844	0.921	31.381	0.134	0.134	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.023	-0.026	31.210	0.006	0.006	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.040	0.029	31.228	0.002	0.002	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.052	-0.030	33.033	0.011	0.011	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.776	0.861	33.760	0.154	0.154	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.045	0.009	32.195	0.005	0.005	0.000	0.000	0.000	0.000
245	A	256	ASN	0	-0.010	0.016	36.298	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	ALA	0	0.013	-0.001	37.595	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	ARG	1	0.682	0.797	37.610	0.149	0.149	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.052	0.019	34.855	0.002	0.002	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.012	0.023	39.423	0.003	0.003	0.000	0.000	0.000	0.000
250	A	261	LYS	1	0.803	0.904	41.875	0.102	0.102	0.000	0.000	0.000	0.000
251	A	262	HIS	0	0.029	0.021	41.373	0.008	0.008	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.020	0.015	42.807	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.026	0.020	38.769	0.001	0.001	0.000	0.000	0.000	0.000
254	A	265	GLY	0	-0.066	-0.049	37.086	0.008	0.008	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.043	-0.027	32.906	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.031	-0.016	31.622	0.009	0.009	0.000	0.000	0.000	0.000
257	A	268	VAL	0	0.032	0.029	26.978	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	269	ALA	0	0.003	0.002	26.056	0.017	0.017	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.034	-0.016	25.113	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	271	LEU	0	-0.008	0.001	20.715	0.013	0.013	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.865	0.934	19.429	0.013	0.013	0.000	0.000	0.000	0.000
262	A	273	SER	0	-0.041	-0.032	18.258	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.023	-0.006	14.720	0.035	0.035	0.000	0.000	0.000	0.000
264	A	275	VAL	0	0.013	0.011	9.400	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	276	THR	0	0.001	0.007	10.307	-0.133	-0.133	0.000	0.000	0.000	0.000
266	A	277	GLN	0	0.044	0.004	5.625	-0.475	-0.475	0.000	0.000	0.000	0.000
267	A	278	ALA	0	-0.017	0.000	7.700	0.118	0.118	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.004	-0.014	10.319	0.125	0.125	0.000	0.000	0.000	0.000
269	A	280	ALA	0	0.040	0.026	7.077	0.124	0.124	0.000	0.000	0.000	0.000
270	A	281	ALA	0	-0.037	-0.009	8.440	0.254	0.254	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.036	-0.015	9.499	0.011	0.011	0.000	0.000	0.000	0.000
272	A	283	PRO	0	0.050	0.018	13.099	0.026	0.026	0.000	0.000	0.000	0.000
273	A	284	VAL	0	0.044	0.018	14.108	0.047	0.047	0.000	0.000	0.000	0.000
274	A	285	MET	0	-0.013	0.007	13.833	0.014	0.014	0.000	0.000	0.000	0.000
275	A	286	PRO	0	-0.015	-0.001	11.025	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.002	0.035	13.667	0.025	0.025	0.000	0.000	0.000	0.000
277	A	288	TYR	0	0.016	-0.025	17.057	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	289	ILE	0	-0.007	-0.007	13.846	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	290	SER	0	0.026	-0.007	14.783	0.024	0.024	0.000	0.000	0.000	0.000
280	A	291	MET	0	-0.021	0.001	16.693	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	292	VAL	0	0.022	0.001	19.465	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.019	-0.016	14.831	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.910	0.960	19.615	-0.269	-0.269	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.014	-0.001	21.636	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	296	MET	0	-0.031	-0.011	22.763	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.818	0.899	17.073	-0.275	-0.275	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.940	-0.948	23.889	0.150	0.150	0.000	0.000	0.000	0.000
288	A	299	LYS	1	0.813	0.892	26.963	-0.089	-0.089	0.000	0.000	0.000	0.000
289	A	300	GLY	0	-0.004	0.011	27.388	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	301	LEU	0	-0.040	-0.023	26.657	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	302	HIS	0	-0.050	-0.018	17.676	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.741	-0.837	21.371	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	304	GLY	0	0.057	0.033	17.690	0.012	0.012	0.000	0.000	0.000	0.000
294	A	305	THR	0	-0.013	-0.021	14.917	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	306	ILE	0	0.001	0.003	17.918	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.833	-0.900	20.345	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	308	GLN	0	-0.025	-0.030	20.672	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.008	-0.003	20.570	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.704	-0.839	23.594	-0.113	-0.113	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.768	0.844	25.932	0.054	0.054	0.000	0.000	0.000	0.000
301	A	312	LEU	0	0.000	0.002	25.437	0.004	0.004	0.000	0.000	0.000	0.000
302	A	313	PHE	0	0.005	-0.018	25.677	0.002	0.002	0.000	0.000	0.000	0.000
303	A	314	ARG	1	0.752	0.857	27.958	0.100	0.100	0.000	0.000	0.000	0.000
304	A	315	GLU	-1	-0.860	-0.911	31.065	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.797	0.899	30.487	0.072	0.072	0.000	0.000	0.000	0.000
306	A	317	LEU	0	-0.021	-0.012	29.006	0.002	0.002	0.000	0.000	0.000	0.000
307	A	318	TYR	0	0.043	0.022	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.806	0.889	34.891	0.058	0.058	0.000	0.000	0.000	0.000
309	A	320	GLN	0	0.044	0.010	36.775	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	321	ASP	-1	-0.882	-0.917	39.087	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.004	-0.008	40.569	0.002	0.002	0.000	0.000	0.000	0.000
312	A	323	GLN	0	-0.075	-0.018	40.808	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	PRO	0	-0.004	-0.015	39.268	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	325	ALA	0	-0.008	0.002	34.356	0.004	0.004	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.946	-0.963	35.718	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	327	VAL	0	-0.071	-0.036	34.423	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	328	ASP	-1	-0.731	-0.844	32.495	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	329	GLU	-1	-0.925	-0.970	35.641	-0.049	-0.049	0.000	0.000	0.000	0.000
319	A	330	GLN	0	-0.072	-0.031	32.669	0.004	0.004	0.000	0.000	0.000	0.000
320	A	331	ASN	0	-0.029	-0.018	34.902	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	332	ARG	1	0.767	0.870	29.467	0.088	0.088	0.000	0.000	0.000	0.000
322	A	333	LEU	0	0.035	0.015	29.607	0.009	0.009	0.000	0.000	0.000	0.000
323	A	334	ARG	1	0.775	0.846	28.266	0.063	0.063	0.000	0.000	0.000	0.000
324	A	335	LEU	0	0.027	0.016	25.346	0.008	0.008	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.779	-0.853	24.739	-0.067	-0.067	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.766	-0.865	26.084	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	338	TRP	0	0.002	-0.019	26.769	0.011	0.011	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.731	-0.831	21.938	0.010	0.010	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.037	-0.020	26.079	0.015	0.015	0.000	0.000	0.000	0.000
330	A	341	ARG	1	0.871	0.942	28.716	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	342	ASP	-1	-0.834	-0.923	30.649	0.025	0.025	0.000	0.000	0.000	0.000
332	A	343	ASP	-1	-0.806	-0.878	31.905	0.060	0.060	0.000	0.000	0.000	0.000
333	A	344	VAL	0	-0.033	-0.009	25.909	0.014	0.014	0.000	0.000	0.000	0.000
334	A	345	GLN	0	0.029	0.007	25.039	0.017	0.017	0.000	0.000	0.000	0.000
335	A	346	ASP	-1	-0.864	-0.937	28.758	0.059	0.059	0.000	0.000	0.000	0.000
336	A	347	ALA	0	-0.071	-0.029	28.380	0.009	0.009	0.000	0.000	0.000	0.000
337	A	348	CYS	0	-0.059	-0.038	25.043	0.018	0.018	0.000	0.000	0.000	0.000
338	A	349	LYS	1	0.849	0.913	26.617	-0.029	-0.029	0.000	0.000	0.000	0.000
339	A	350	ALA	0	-0.013	0.002	29.304	0.004	0.004	0.000	0.000	0.000	0.000
340	A	351	LEU	0	0.013	0.002	25.166	0.006	0.006	0.000	0.000	0.000	0.000
341	A	352	TRP	0	-0.014	-0.003	20.244	0.018	0.018	0.000	0.000	0.000	0.000
342	A	353	PRO	0	-0.032	-0.027	25.715	0.014	0.014	0.000	0.000	0.000	0.000
343	A	354	GLN	0	-0.072	-0.039	27.420	0.010	0.010	0.000	0.000	0.000	0.000
344	A	355	VAL	0	-0.036	0.011	21.093	0.017	0.017	0.000	0.000	0.000	0.000
345	A	356	THR	0	-0.011	-0.042	23.535	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	357	THR	0	0.039	-0.001	19.517	0.037	0.037	0.000	0.000	0.000	0.000
347	A	358	GLU	-1	-0.908	-0.936	20.887	0.359	0.359	0.000	0.000	0.000	0.000
348	A	359	ASN	0	0.014	0.019	23.363	0.015	0.015	0.000	0.000	0.000	0.000
349	A	360	LEU	0	0.030	0.030	15.817	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	361	PHE	0	-0.022	-0.023	14.072	0.012	0.012	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.862	-0.924	19.106	0.393	0.393	0.000	0.000	0.000	0.000
352	A	363	LEU	0	-0.049	-0.022	22.289	-0.038	-0.038	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.086	-0.047	18.458	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	365	ASP	-1	-0.787	-0.894	17.183	0.396	0.396	0.000	0.000	0.000	0.000
355	A	366	TYR	0	-0.015	-0.036	11.515	0.062	0.062	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.027	0.008	12.906	0.131	0.131	0.000	0.000	0.000	0.000
357	A	368	GLY	0	0.038	0.027	12.624	0.097	0.097	0.000	0.000	0.000	0.000
358	A	369	TYR	0	-0.003	-0.004	8.563	-0.123	-0.123	0.000	0.000	0.000	0.000
359	A	370	LYS	1	0.836	0.894	8.413	-1.659	-1.659	0.000	0.000	0.000	0.000
360	A	371	HIS	0	-0.035	-0.008	7.684	0.191	0.191	0.000	0.000	0.000	0.000
361	A	372	GLU	-1	-0.871	-0.962	9.008	0.166	0.166	0.000	0.000	0.000	0.000
362	A	373	PHE	0	-0.042	-0.023	2.724	-2.383	-1.147	0.280	-0.487	-1.029	0.001
363	A	374	LEU	0	-0.003	-0.013	3.206	-0.939	-0.405	0.057	-0.121	-0.470	0.000
364	A	375	LYS	1	0.929	0.983	5.280	-0.413	-0.345	-0.001	-0.002	-0.065	0.000
365	A	376	LEU	0	-0.074	-0.018	5.678	-0.367	-0.367	0.000	0.000	0.000	0.000
366	A	377	PHE	0	-0.048	-0.034	2.709	-6.575	-3.940	4.255	-2.047	-4.843	-0.018
367	A	378	GLY	0	0.024	0.013	4.944	-0.083	-0.024	-0.001	-0.005	-0.052	0.000
368	A	379	PHE	0	-0.018	-0.001	3.505	-0.272	0.419	0.142	-0.216	-0.616	-0.001
369	A	380	GLY	0	0.028	0.010	7.274	-0.094	-0.094	0.000	0.000	0.000	0.000
370	A	381	ARG	1	0.741	0.828	9.988	-0.183	-0.183	0.000	0.000	0.000	0.000
371	A	382	THR	0	0.033	0.004	12.891	0.051	0.051	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.840	-0.883	15.962	0.106	0.106	0.000	0.000	0.000	0.000
373	A	384	VAL	0	-0.031	-0.023	12.323	-0.084	-0.084	0.000	0.000	0.000	0.000
374	A	385	ASP	-1	-0.851	-0.920	15.069	0.311	0.311	0.000	0.000	0.000	0.000
375	A	386	TYR	0	-0.112	-0.096	9.242	0.041	0.041	0.000	0.000	0.000	0.000
376	A	387	ASP	-1	-0.918	-0.944	13.082	0.504	0.504	0.000	0.000	0.000	0.000
377	A	388	ALA	0	-0.081	-0.016	15.824	-0.042	-0.042	0.000	0.000	0.000	0.000
378	A	389	ASP	-1	-0.927	-0.960	15.028	0.066	0.066	0.000	0.000	0.000	0.000
379	A	390	VAL	0	-0.062	-0.040	10.664	-0.044	-0.044	0.000	0.000	0.000	0.000
380	A	391	ALA	0	0.008	0.011	14.023	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	392	THR	0	-0.011	-0.029	10.845	-0.040	-0.040	0.000	0.000	0.000	0.000
382	A	393	ASP	-1	-0.915	-0.933	13.441	-0.449	-0.449	0.000	0.000	0.000	0.000
383	A	394	VAL	0	0.010	0.004	14.806	0.050	0.050	0.000	0.000	0.000	0.000
384	A	395	ALA	0	-0.004	0.000	17.094	-0.056	-0.056	0.000	0.000	0.000	0.000
385	A	396	PHE	0	-0.006	-0.019	16.667	0.026	0.026	0.000	0.000	0.000	0.000
386	A	397	ASP	-1	-0.821	-0.878	21.255	-0.278	-0.278	0.000	0.000	0.000	0.000
387	A	398	CYS	0	-0.079	-0.039	20.442	-0.019	-0.019	0.000	0.000	0.000	0.000
388	A	399	ILE	0	0.012	0.019	22.626	0.005	0.005	0.000	0.000	0.000	0.000
389	A	400	GLU	-1	-0.803	-0.896	19.680	-0.637	-0.637	0.000	0.000	0.000	0.000
390	A	401	LEU	0	-0.058	-0.021	23.184	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:CYS)