FMO DATABASE

FMODB ID: YVLV2

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:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6509841.639432
FMO2-HF: Nuclear repulsion	6361994.89862
FMO2-HF: Total energy	-147846.740812
FMO2-MP2: Total energy	-148281.697344

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.
-20.216	-13.865	18.971	-10.648	-14.674	-0.049

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 : 0.005 / q_NPA : 0.010

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	-0.005	-0.005	2.314	-4.174	-0.083	2.228	-2.936	-3.383	0.018
4	A	15	THR	0	0.001	-0.011	1.942	-8.682	-12.037	10.117	-3.922	-2.841	-0.039
5	A	16	HIS	0	0.093	0.049	4.482	0.712	0.806	-0.001	-0.019	-0.075	0.000
6	A	17	PRO	0	0.041	0.020	7.579	0.034	0.034	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.020	0.020	10.661	0.032	0.032	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.054	0.026	10.184	0.067	0.067	0.000	0.000	0.000	0.000
9	A	20	CYS	0	-0.100	-0.045	8.499	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.762	-0.871	10.925	-0.257	-0.257	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.892	0.933	14.013	0.133	0.133	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.036	0.017	9.669	0.244	0.244	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.051	-0.001	14.060	0.030	0.030	0.000	0.000	0.000	0.000
14	A	25	LEU	0	0.010	-0.011	16.559	0.048	0.048	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.810	-0.874	16.146	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	27	GLN	0	-0.009	-0.019	15.024	0.033	0.033	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.006	0.003	19.599	0.023	0.023	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.021	-0.012	22.149	0.020	0.020	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.003	0.000	21.966	0.017	0.017	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.039	-0.047	23.622	0.015	0.015	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.922	0.964	25.475	0.167	0.167	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.023	-0.003	27.111	0.011	0.011	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.806	0.913	23.951	0.097	0.097	0.000	0.000	0.000	0.000
24	A	35	GLY	0	0.014	0.021	29.996	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.029	-0.011	30.168	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.739	0.833	32.441	0.109	0.109	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.011	-0.023	33.937	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.802	-0.864	36.411	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	40	GLY	0	0.019	0.020	34.055	0.002	0.002	0.000	0.000	0.000	0.000
30	A	41	PRO	0	-0.040	-0.006	30.770	0.002	0.002	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.771	0.868	32.975	0.147	0.147	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.810	0.906	32.279	0.162	0.162	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.025	0.009	26.914	0.002	0.002	0.000	0.000	0.000	0.000
34	A	45	LEU	0	0.023	0.014	26.248	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	46	VAL	0	-0.021	-0.009	21.173	0.005	0.005	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.009	0.010	22.263	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.034	0.008	18.018	0.005	0.005	0.000	0.000	0.000	0.000
38	A	49	ALA	0	-0.015	-0.019	17.812	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.025	-0.015	13.371	0.062	0.062	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.004	-0.018	11.068	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.036	0.019	12.449	0.100	0.100	0.000	0.000	0.000	0.000
42	A	53	TYR	0	0.030	-0.022	14.044	0.020	0.020	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.042	0.046	16.955	0.045	0.045	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.027	0.007	13.869	0.043	0.043	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.024	0.011	17.324	0.051	0.051	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.037	-0.031	19.174	0.044	0.044	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.843	0.920	20.716	0.441	0.441	0.000	0.000	0.000	0.000
48	A	59	ILE	0	-0.018	-0.006	17.938	0.024	0.024	0.000	0.000	0.000	0.000
49	A	60	THR	0	0.026	0.007	22.171	0.017	0.017	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.012	-0.009	24.959	0.021	0.021	0.000	0.000	0.000	0.000
51	A	62	ALA	0	-0.006	0.008	24.830	0.017	0.017	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.045	-0.048	22.517	0.023	0.023	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.021	0.019	26.829	0.018	0.018	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.024	-0.021	28.478	0.018	0.018	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.040	0.041	30.179	0.007	0.007	0.000	0.000	0.000	0.000
56	A	67	ALA	0	-0.044	-0.013	29.300	0.009	0.009	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.784	-0.870	29.113	-0.198	-0.198	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.036	-0.029	25.257	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.030	0.019	25.916	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	71	GLY	0	-0.008	-0.007	22.035	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.002	0.006	21.411	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.002	-0.009	16.022	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.005	0.009	15.111	0.041	0.041	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.772	-0.826	11.331	-1.856	-1.856	0.000	0.000	0.000	0.000
65	A	76	LYS	1	0.923	0.958	9.569	1.991	1.991	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.085	0.036	12.142	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	78	GLY	0	-0.008	0.012	12.717	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.024	-0.023	13.308	0.102	0.102	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.055	0.036	14.677	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.051	-0.016	15.227	0.031	0.031	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.914	0.954	10.997	0.683	0.683	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.051	0.039	7.293	0.028	0.028	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.060	0.028	9.189	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.070	-0.079	7.413	-0.470	-0.470	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.041	0.015	6.225	0.369	0.369	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.025	0.010	8.097	0.414	0.414	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.030	0.006	11.466	0.233	0.233	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.028	-0.033	8.810	0.175	0.175	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.029	-0.017	10.564	0.190	0.190	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.010	-0.016	13.634	0.161	0.161	0.000	0.000	0.000	0.000
81	A	92	ALA	0	-0.009	0.006	15.574	0.091	0.091	0.000	0.000	0.000	0.000
82	A	93	ALA	0	-0.011	-0.003	15.637	0.083	0.083	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.013	-0.018	17.445	0.064	0.064	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.739	-0.847	19.538	-0.303	-0.303	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.856	0.919	19.387	0.340	0.340	0.000	0.000	0.000	0.000
86	A	97	HIS	0	-0.048	-0.047	19.584	0.052	0.052	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.013	-0.001	23.241	0.028	0.028	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.787	0.875	25.101	0.325	0.325	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.049	-0.017	25.984	0.021	0.021	0.000	0.000	0.000	0.000
90	A	101	ALA	0	-0.080	-0.036	27.326	0.019	0.019	0.000	0.000	0.000	0.000
91	A	102	GLY	0	-0.019	-0.006	29.030	0.011	0.011	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.043	-0.004	27.559	0.006	0.006	0.000	0.000	0.000	0.000
93	A	104	TYR	0	-0.040	-0.052	29.117	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	105	SER	0	-0.068	-0.064	23.807	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.857	0.938	25.410	0.281	0.281	0.000	0.000	0.000	0.000
96	A	107	SER	0	0.013	0.002	20.830	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.024	0.023	22.084	0.023	0.023	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.011	-0.017	16.846	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	110	GLY	0	-0.003	-0.021	19.686	0.042	0.042	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.857	-0.940	20.129	-0.468	-0.468	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.044	0.031	20.627	0.048	0.048	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.016	0.010	19.618	0.030	0.030	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.050	-0.025	24.352	0.044	0.044	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.776	-0.904	26.571	-0.240	-0.240	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.031	-0.006	27.530	0.010	0.010	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.020	0.013	24.734	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.785	0.874	26.737	0.285	0.285	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.003	-0.002	29.594	0.010	0.010	0.000	0.000	0.000	0.000
109	A	120	GLN	0	-0.011	-0.010	27.731	0.008	0.008	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.025	0.006	27.071	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	ILE	0	0.003	-0.001	29.671	0.013	0.013	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.899	-0.947	33.376	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.024	0.011	28.347	0.008	0.008	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.006	0.003	31.088	0.008	0.008	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.847	0.926	33.724	0.172	0.172	0.000	0.000	0.000	0.000
116	A	127	THR	0	-0.066	-0.045	35.181	0.007	0.007	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.830	-0.884	30.678	-0.244	-0.244	0.000	0.000	0.000	0.000
118	A	129	MET	0	-0.059	-0.014	30.166	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.013	0.010	34.266	0.008	0.008	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.037	-0.014	37.225	0.010	0.010	0.000	0.000	0.000	0.000
121	A	132	GLN	0	-0.009	-0.018	36.813	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.010	-0.014	31.206	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.778	-0.892	33.643	-0.159	-0.159	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.017	0.000	28.465	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.013	0.010	28.451	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.014	0.021	23.027	0.012	0.012	0.000	0.000	0.000	0.000
127	A	138	TYR	0	-0.026	-0.018	22.867	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.001	-0.025	18.052	0.039	0.039	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.045	-0.022	16.155	0.029	0.029	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.041	0.026	17.347	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	142	SER	0	0.025	0.006	15.684	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	143	PRO	0	0.039	0.015	13.922	0.051	0.051	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.052	-0.044	16.732	0.047	0.047	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.852	0.939	19.050	0.242	0.242	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.894	0.968	22.146	0.337	0.337	0.000	0.000	0.000	0.000
136	A	147	LEU	0	0.006	0.001	24.722	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	148	PRO	0	0.028	0.008	28.084	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.001	0.013	30.695	0.011	0.011	0.000	0.000	0.000	0.000
139	A	150	SER	0	-0.001	-0.005	31.667	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.019	-0.010	28.906	0.001	0.001	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.851	-0.930	27.783	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.051	-0.030	21.861	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.858	0.943	24.350	0.211	0.211	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.910	0.940	18.175	0.348	0.348	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.014	0.011	18.690	0.027	0.027	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.020	-0.003	19.509	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.023	0.003	16.120	0.013	0.013	0.000	0.000	0.000	0.000
148	A	159	LYS	1	0.821	0.893	19.416	0.130	0.130	0.000	0.000	0.000	0.000
149	A	160	PRO	0	0.036	0.033	22.488	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.010	-0.027	25.728	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	162	GLY	0	-0.016	0.005	29.242	0.006	0.006	0.000	0.000	0.000	0.000
152	A	163	GLN	0	-0.041	-0.024	28.872	0.004	0.004	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.014	-0.033	25.342	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.045	-0.031	20.558	0.004	0.004	0.000	0.000	0.000	0.000
155	A	166	THR	0	-0.015	-0.037	23.287	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.011	0.005	21.322	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	168	THR	0	0.014	0.012	21.241	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.002	-0.017	16.536	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	170	ILE	0	0.028	0.024	13.436	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.799	-0.875	12.100	0.811	0.811	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.023	-0.005	8.346	0.010	0.010	0.000	0.000	0.000	0.000
162	A	173	ASN	0	-0.106	-0.052	8.134	0.538	0.538	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.811	0.885	10.074	-0.718	-0.718	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.768	-0.833	12.164	1.287	1.287	0.000	0.000	0.000	0.000
165	A	176	THR	0	0.004	0.012	14.647	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	177	ILE	0	0.002	0.001	16.788	0.022	0.022	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.055	-0.024	15.906	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	179	GLN	0	0.034	0.018	19.888	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	180	ALA	0	-0.005	0.000	17.933	0.010	0.010	0.000	0.000	0.000	0.000
170	A	181	SER	0	0.034	0.005	19.902	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.054	-0.010	18.109	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.790	-0.879	21.550	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	PRO	0	-0.005	-0.004	23.893	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	185	ALA	0	-0.042	-0.011	25.588	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.029	-0.040	26.692	0.008	0.008	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.033	-0.009	28.888	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	188	GLN	0	0.017	0.007	28.544	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.728	-0.820	23.757	-0.140	-0.140	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.026	0.004	25.475	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.890	-0.937	27.683	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.788	-0.898	24.725	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.006	-0.032	22.290	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	194	ILE	0	-0.047	-0.026	24.254	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	195	THR	0	-0.058	-0.036	26.934	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.070	-0.017	20.360	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	197	MET	0	-0.039	-0.015	17.968	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.003	0.013	22.700	0.013	0.013	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.007	-0.025	25.835	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	200	GLN	0	0.011	0.004	28.482	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.732	-0.866	25.630	-0.307	-0.307	0.000	0.000	0.000	0.000
191	A	202	TRP	0	0.013	0.006	26.560	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.795	-0.877	28.087	-0.146	-0.146	0.000	0.000	0.000	0.000
193	A	204	LEU	0	-0.010	0.001	29.622	0.005	0.005	0.000	0.000	0.000	0.000
194	A	205	TRP	0	-0.029	-0.022	25.243	0.008	0.008	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.007	0.006	30.354	0.006	0.006	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.814	-0.886	33.278	-0.149	-0.149	0.000	0.000	0.000	0.000
197	A	208	ALA	0	-0.034	-0.007	32.606	0.007	0.007	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.002	-0.010	30.519	0.004	0.004	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.808	-0.888	34.936	-0.127	-0.127	0.000	0.000	0.000	0.000
200	A	211	GLY	0	-0.007	0.001	38.124	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.044	-0.017	37.020	0.006	0.006	0.000	0.000	0.000	0.000
202	A	213	GLY	0	-0.007	0.003	39.061	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	VAL	0	-0.020	-0.014	34.906	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.039	-0.019	33.923	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.011	0.006	37.264	0.007	0.007	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.889	-0.946	39.267	-0.109	-0.109	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.047	-0.023	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.058	-0.014	35.527	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.889	0.943	33.598	0.132	0.132	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.026	-0.023	29.318	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	222	VAL	0	-0.013	-0.015	26.213	0.015	0.015	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.029	0.034	24.935	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	224	PHE	0	0.007	-0.006	19.889	0.022	0.022	0.000	0.000	0.000	0.000
214	A	225	SER	0	-0.019	-0.031	22.166	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	226	TYR	0	-0.041	-0.018	19.571	0.003	0.003	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.008	0.012	22.169	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.043	0.013	22.274	0.007	0.007	0.000	0.000	0.000	0.000
218	A	229	THR	0	0.007	-0.001	21.999	0.004	0.004	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.826	-0.928	24.604	0.031	0.031	0.000	0.000	0.000	0.000
220	A	231	ILE	0	-0.006	0.011	22.974	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	232	THR	0	-0.003	-0.006	19.791	0.003	0.003	0.000	0.000	0.000	0.000
222	A	233	TRP	0	0.060	0.036	22.843	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	234	PRO	0	-0.013	-0.021	25.056	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	235	ILE	0	-0.028	-0.017	18.982	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	236	TYR	0	0.023	-0.006	15.384	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	237	TRP	0	-0.017	0.013	22.184	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	238	HIS	0	-0.051	-0.022	25.912	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	239	GLY	0	0.057	0.024	25.361	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.031	-0.020	23.922	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	241	LEU	0	0.026	0.012	19.497	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.066	0.043	23.423	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.904	0.942	26.405	0.080	0.080	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.027	0.019	24.612	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.925	0.976	21.661	0.230	0.230	0.000	0.000	0.000	0.000
235	A	246	VAL	0	-0.004	0.005	26.973	0.004	0.004	0.000	0.000	0.000	0.000
236	A	247	ASP	-1	-0.831	-0.908	29.218	-0.161	-0.161	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.002	0.015	24.591	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.765	-0.884	28.657	-0.131	-0.131	0.000	0.000	0.000	0.000
239	A	250	ARG	1	0.837	0.922	31.054	0.131	0.131	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.024	-0.028	30.770	0.006	0.006	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.028	0.018	30.598	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.053	-0.032	32.430	0.010	0.010	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.787	0.878	33.137	0.152	0.152	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.052	0.013	31.572	0.005	0.005	0.000	0.000	0.000	0.000
245	A	256	ASN	0	-0.013	0.012	35.657	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	257	ALA	0	0.020	0.003	37.175	0.004	0.004	0.000	0.000	0.000	0.000
247	A	258	ARG	1	0.653	0.797	36.983	0.151	0.151	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.069	0.028	34.713	0.004	0.004	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.003	0.015	39.208	0.003	0.003	0.000	0.000	0.000	0.000
250	A	261	LYS	1	0.815	0.903	41.643	0.105	0.105	0.000	0.000	0.000	0.000
251	A	262	HIS	0	-0.001	0.005	40.563	0.009	0.009	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.012	0.009	42.784	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.036	0.030	38.957	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	GLY	0	-0.065	-0.052	37.124	0.008	0.008	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.036	-0.027	32.282	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.024	-0.011	31.293	0.010	0.010	0.000	0.000	0.000	0.000
257	A	268	VAL	0	0.015	0.017	26.507	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	269	ALA	0	0.007	0.002	25.535	0.015	0.015	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.040	-0.014	24.550	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	271	LEU	0	0.009	0.007	20.710	0.009	0.009	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.843	0.913	19.726	0.022	0.022	0.000	0.000	0.000	0.000
262	A	273	SER	0	-0.046	-0.038	17.721	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.008	0.003	14.655	0.027	0.027	0.000	0.000	0.000	0.000
264	A	275	VAL	0	0.013	0.018	9.248	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	276	THR	0	0.018	0.016	9.926	-0.155	-0.155	0.000	0.000	0.000	0.000
266	A	277	GLN	0	0.015	0.000	5.086	-0.280	-0.280	0.000	0.000	0.000	0.000
267	A	278	ALA	0	-0.007	0.000	7.081	0.140	0.140	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.004	-0.017	10.118	0.143	0.143	0.000	0.000	0.000	0.000
269	A	280	ALA	0	0.028	0.007	6.843	0.098	0.098	0.000	0.000	0.000	0.000
270	A	281	ALA	0	-0.026	-0.003	8.633	0.228	0.228	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.029	-0.008	9.478	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	283	PRO	0	0.023	0.000	12.625	0.014	0.014	0.000	0.000	0.000	0.000
273	A	284	VAL	0	0.052	0.031	13.978	0.043	0.043	0.000	0.000	0.000	0.000
274	A	285	MET	0	-0.021	-0.002	13.879	0.009	0.009	0.000	0.000	0.000	0.000
275	A	286	PRO	0	-0.015	0.002	11.164	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.015	0.038	13.661	0.010	0.010	0.000	0.000	0.000	0.000
277	A	288	TYR	0	0.017	-0.020	17.263	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	289	ILE	0	0.001	-0.002	13.458	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	290	SER	0	0.026	-0.008	15.165	0.013	0.013	0.000	0.000	0.000	0.000
280	A	291	MET	0	-0.036	-0.004	17.051	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	292	VAL	0	0.032	0.004	19.685	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.072	-0.049	14.759	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.896	0.955	19.694	-0.254	-0.254	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.014	0.004	21.909	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	296	MET	0	-0.039	-0.016	22.861	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.812	0.894	17.186	-0.228	-0.228	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.937	-0.955	24.042	0.137	0.137	0.000	0.000	0.000	0.000
288	A	299	LYS	1	0.786	0.884	27.123	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	300	GLY	0	-0.012	0.000	27.287	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	301	LEU	0	-0.030	-0.012	26.994	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	302	HIS	0	-0.060	-0.027	17.863	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.747	-0.846	21.514	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	304	GLY	0	0.054	0.032	17.911	0.016	0.016	0.000	0.000	0.000	0.000
294	A	305	THR	0	-0.042	-0.040	14.523	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	ILE	0	0.007	0.007	17.728	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.831	-0.898	20.454	-0.096	-0.096	0.000	0.000	0.000	0.000
297	A	308	GLN	0	0.009	-0.012	20.964	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.006	0.003	20.973	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.691	-0.836	23.816	-0.150	-0.150	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.759	0.838	26.088	0.073	0.073	0.000	0.000	0.000	0.000
301	A	312	LEU	0	0.005	-0.001	25.427	0.005	0.005	0.000	0.000	0.000	0.000
302	A	313	PHE	0	-0.001	-0.013	25.775	0.003	0.003	0.000	0.000	0.000	0.000
303	A	314	ARG	1	0.742	0.855	27.617	0.131	0.131	0.000	0.000	0.000	0.000
304	A	315	GLU	-1	-0.834	-0.885	31.242	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.724	0.856	30.196	0.080	0.080	0.000	0.000	0.000	0.000
306	A	317	LEU	0	-0.015	-0.015	29.163	0.003	0.003	0.000	0.000	0.000	0.000
307	A	318	TYR	0	0.040	0.018	31.113	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.795	0.873	34.899	0.069	0.069	0.000	0.000	0.000	0.000
309	A	320	GLN	0	0.020	0.002	36.396	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	321	ASP	-1	-0.831	-0.883	38.733	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.000	-0.002	40.349	0.003	0.003	0.000	0.000	0.000	0.000
312	A	323	GLN	0	-0.102	-0.049	40.975	0.001	0.001	0.000	0.000	0.000	0.000
313	A	324	PRO	0	-0.006	-0.018	39.482	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	325	ALA	0	0.010	0.016	34.421	0.003	0.003	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.886	-0.929	34.992	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	327	VAL	0	-0.055	-0.033	33.916	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	328	ASP	-1	-0.735	-0.843	32.197	-0.078	-0.078	0.000	0.000	0.000	0.000
318	A	329	GLU	-1	-0.933	-0.977	35.314	-0.050	-0.050	0.000	0.000	0.000	0.000
319	A	330	GLN	0	-0.047	-0.016	32.839	0.004	0.004	0.000	0.000	0.000	0.000
320	A	331	ASN	0	-0.023	-0.013	34.387	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	332	ARG	1	0.740	0.855	28.933	0.085	0.085	0.000	0.000	0.000	0.000
322	A	333	LEU	0	0.038	0.014	29.357	0.010	0.010	0.000	0.000	0.000	0.000
323	A	334	ARG	1	0.759	0.835	28.200	0.067	0.067	0.000	0.000	0.000	0.000
324	A	335	LEU	0	0.018	0.019	25.313	0.003	0.003	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.747	-0.846	24.389	-0.069	-0.069	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.770	-0.856	25.588	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	338	TRP	0	0.006	-0.008	26.948	0.011	0.011	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.748	-0.838	21.544	0.013	0.013	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.038	-0.023	25.642	0.016	0.016	0.000	0.000	0.000	0.000
330	A	341	ARG	1	0.890	0.943	28.261	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	342	ASP	-1	-0.810	-0.902	30.443	0.023	0.023	0.000	0.000	0.000	0.000
332	A	343	ASP	-1	-0.813	-0.879	32.198	0.051	0.051	0.000	0.000	0.000	0.000
333	A	344	VAL	0	-0.041	-0.013	26.214	0.014	0.014	0.000	0.000	0.000	0.000
334	A	345	GLN	0	0.039	0.007	24.824	0.020	0.020	0.000	0.000	0.000	0.000
335	A	346	ASP	-1	-0.821	-0.922	28.608	0.059	0.059	0.000	0.000	0.000	0.000
336	A	347	ALA	0	-0.042	-0.017	28.783	0.009	0.009	0.000	0.000	0.000	0.000
337	A	348	CYS	0	-0.040	-0.027	25.069	0.018	0.018	0.000	0.000	0.000	0.000
338	A	349	LYS	1	0.810	0.915	26.732	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	350	ALA	0	-0.010	0.002	29.303	0.004	0.004	0.000	0.000	0.000	0.000
340	A	351	LEU	0	0.003	0.002	25.359	0.007	0.007	0.000	0.000	0.000	0.000
341	A	352	TRP	0	-0.008	-0.013	20.404	0.017	0.017	0.000	0.000	0.000	0.000
342	A	353	PRO	0	-0.048	-0.032	26.122	0.014	0.014	0.000	0.000	0.000	0.000
343	A	354	GLN	0	-0.061	-0.031	27.892	0.005	0.005	0.000	0.000	0.000	0.000
344	A	355	VAL	0	-0.034	0.009	21.563	0.016	0.016	0.000	0.000	0.000	0.000
345	A	356	THR	0	-0.022	-0.051	23.484	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	357	THR	0	0.033	0.000	19.707	0.036	0.036	0.000	0.000	0.000	0.000
347	A	358	GLU	-1	-0.903	-0.930	21.247	0.362	0.362	0.000	0.000	0.000	0.000
348	A	359	ASN	0	-0.004	0.005	23.266	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	LEU	0	0.047	0.040	16.249	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	361	PHE	0	-0.026	-0.016	14.248	0.009	0.009	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.864	-0.919	19.369	0.378	0.378	0.000	0.000	0.000	0.000
352	A	363	LEU	0	-0.026	-0.019	22.980	-0.035	-0.035	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.081	-0.053	18.891	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	365	ASP	-1	-0.746	-0.871	17.304	0.371	0.371	0.000	0.000	0.000	0.000
355	A	366	TYR	0	-0.034	-0.048	11.940	0.068	0.068	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.028	0.013	13.085	0.138	0.138	0.000	0.000	0.000	0.000
357	A	368	GLY	0	0.026	0.018	12.783	0.089	0.089	0.000	0.000	0.000	0.000
358	A	369	TYR	0	0.005	-0.002	8.691	-0.142	-0.142	0.000	0.000	0.000	0.000
359	A	370	LYS	1	0.837	0.892	8.634	-1.649	-1.649	0.000	0.000	0.000	0.000
360	A	371	HIS	0	-0.034	-0.006	7.873	0.158	0.158	0.000	0.000	0.000	0.000
361	A	372	GLU	-1	-0.799	-0.917	8.839	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	PHE	0	-0.030	-0.017	3.017	-2.503	-1.265	0.318	-0.537	-1.018	0.003
363	A	374	LEU	0	-0.006	-0.014	3.264	-0.849	-0.421	0.020	-0.089	-0.359	0.000
364	A	375	LYS	1	0.892	0.972	5.155	-0.677	-0.626	-0.001	-0.001	-0.048	0.000
365	A	376	LEU	0	-0.064	-0.015	5.704	-0.385	-0.385	0.000	0.000	0.000	0.000
366	A	377	PHE	0	-0.039	-0.031	2.617	-7.644	-4.711	5.794	-2.820	-5.907	-0.029
367	A	378	GLY	0	0.023	0.017	5.021	0.039	0.092	-0.001	-0.003	-0.049	0.000
368	A	379	PHE	0	-0.010	0.000	2.833	-0.090	0.728	0.497	-0.321	-0.994	-0.002
369	A	380	GLY	0	0.018	0.006	7.209	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	381	ARG	1	0.721	0.820	10.071	0.014	0.014	0.000	0.000	0.000	0.000
371	A	382	THR	0	0.027	0.001	12.880	0.064	0.064	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.816	-0.876	15.525	-0.021	-0.021	0.000	0.000	0.000	0.000
373	A	384	VAL	0	-0.045	-0.024	11.710	-0.084	-0.084	0.000	0.000	0.000	0.000
374	A	385	ASP	-1	-0.849	-0.911	14.879	0.244	0.244	0.000	0.000	0.000	0.000
375	A	386	TYR	0	-0.078	-0.079	8.935	0.032	0.032	0.000	0.000	0.000	0.000
376	A	387	ASP	-1	-0.929	-0.950	12.575	0.490	0.490	0.000	0.000	0.000	0.000
377	A	388	ALA	0	-0.066	-0.025	15.420	-0.033	-0.033	0.000	0.000	0.000	0.000
378	A	389	ASP	-1	-0.936	-0.964	14.596	0.019	0.019	0.000	0.000	0.000	0.000
379	A	390	VAL	0	-0.055	-0.037	10.116	-0.054	-0.054	0.000	0.000	0.000	0.000
380	A	391	ALA	0	0.002	0.020	13.542	-0.019	-0.019	0.000	0.000	0.000	0.000
381	A	392	THR	0	-0.006	-0.033	10.339	-0.065	-0.065	0.000	0.000	0.000	0.000
382	A	393	ASP	-1	-0.901	-0.934	13.063	-0.494	-0.494	0.000	0.000	0.000	0.000
383	A	394	VAL	0	-0.016	-0.007	14.342	0.052	0.052	0.000	0.000	0.000	0.000
384	A	395	ALA	0	0.006	0.004	16.543	-0.066	-0.066	0.000	0.000	0.000	0.000
385	A	396	PHE	0	-0.015	-0.018	16.665	0.027	0.027	0.000	0.000	0.000	0.000
386	A	397	ASP	-1	-0.822	-0.885	21.291	-0.298	-0.298	0.000	0.000	0.000	0.000
387	A	398	CYS	0	-0.106	-0.046	20.490	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	399	ILE	0	0.010	0.014	22.578	0.018	0.018	0.000	0.000	0.000	0.000
389	A	400	GLU	-1	-0.785	-0.896	19.317	-0.655	-0.655	0.000	0.000	0.000	0.000
390	A	401	LEU	0	-0.060	-0.021	22.895	0.032	0.032	0.000	0.000	0.000	0.000

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