FMO DATABASE

FMODB ID: R12N8

Calculation Name: 5RFU-A-Xray146

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T8D

PDB ID: 5RFU

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	342
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4490356.095526
FMO2-HF: Nuclear repulsion	4364431.660996
FMO2-HF: Total energy	-125924.434529
FMO2-MP2: Total energy	-126275.788028

3D Structure

Snapshot

Ligand structure

T8D

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-44.6076	-29.4519	22.8913	-11.5733	-26.4737	0.0014

Interactive mode: IFIE and PIEDA for fragment #305(A:405:T8D )

Summations of interaction energy for fragment #305(A:405:T8D )

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.
-45.477	-30.232	22.895	-11.586	-26.546	-0.003

Interaction energy analysis for fragmet #305(A:405:T8D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.107

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].
1	A	1	SER	1	0.848	0.910	37.796	-0.030	-0.030	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.053	0.041	34.946	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.027	0.004	30.030	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.966	27.513	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.912	0.967	22.580	0.068	0.068	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.002	24.451	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.026	20.026	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.010	21.530	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.003	21.496	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.016	18.029	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.031	19.307	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.849	0.914	21.009	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.026	15.366	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.774	-0.869	16.368	0.502	0.502	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.011	17.153	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.016	16.863	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.026	10.656	-0.101	-0.101	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.005	11.971	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	0.008	8.192	0.209	0.209	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.009	7.714	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.013	6.510	0.023	0.023	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.073	-0.025	7.061	-0.354	-0.354	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.009	7.615	0.484	0.484	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.011	5.128	-1.202	-1.217	-0.001	-0.007	0.023	0.000
25	A	25	THR	0	-0.025	0.011	2.753	1.027	4.095	1.791	-1.109	-3.749	0.006
26	A	26	THR	0	0.001	-0.014	3.409	-3.237	-2.457	0.012	-0.173	-0.618	0.000
27	A	27	LEU	0	-0.060	-0.034	2.437	-6.357	-2.881	2.208	-1.733	-3.949	-0.016
28	A	28	ASN	0	-0.044	-0.023	4.099	-1.225	-0.941	0.006	-0.049	-0.240	0.000
29	A	29	GLY	0	0.017	0.004	7.409	-0.579	-0.579	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.003	10.647	0.201	0.201	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.012	13.874	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.008	16.932	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.878	20.245	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.905	21.644	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.004	17.602	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.007	12.585	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.013	13.632	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.002	8.330	0.296	0.296	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.056	0.037	5.191	0.171	0.171	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.819	0.885	7.342	1.934	1.934	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.024	-0.020	2.445	-6.886	-5.089	4.422	-2.535	-3.684	-0.022
42	A	42	VAL	0	-0.012	0.000	4.234	-0.459	-0.170	-0.001	-0.021	-0.267	0.000
43	A	43	ILE	0	-0.044	-0.037	5.232	1.344	1.407	-0.001	-0.001	-0.061	0.000
44	A	44	CYS	0	-0.093	-0.040	5.881	0.507	0.507	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	-0.002	5.160	0.952	1.219	-0.001	-0.005	-0.261	0.000
46	A	46	SER	0	-0.033	-0.040	4.074	-1.626	-1.245	0.001	-0.078	-0.304	0.000
47	A	47	GLU	-1	-0.848	-0.927	5.308	-0.119	-0.069	-0.001	-0.003	-0.046	0.000
48	A	48	ASP	-1	-0.793	-0.877	8.446	-0.392	-0.392	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.020	-0.006	4.581	-0.464	-0.248	-0.001	-0.014	-0.200	0.000
50	A	50	LEU	0	0.010	0.023	7.991	-0.257	-0.257	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.060	11.253	0.034	0.034	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.047	9.728	0.277	0.277	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.014	0.008	12.419	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.034	8.402	0.086	0.086	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.824	-0.904	13.640	-0.506	-0.506	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.838	-0.925	17.026	-0.290	-0.290	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.030	-0.020	10.856	0.096	0.096	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.015	13.010	0.155	0.155	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	0.002	14.903	0.109	0.109	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.909	15.477	0.219	0.219	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.963	10.336	-0.257	-0.257	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.008	-0.009	15.750	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.013	16.524	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.061	0.046	16.545	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.003	13.860	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.007	10.596	0.115	0.115	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.004	11.426	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.014	11.068	0.042	0.042	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.016	12.669	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.036	13.590	0.063	0.063	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.013	15.614	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.020	16.067	0.098	0.098	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	-0.002	18.438	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.011	-0.001	14.210	0.056	0.056	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	-0.001	16.671	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.956	17.790	-0.213	-0.213	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.041	0.034	15.258	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.034	-0.024	18.705	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	0.004	19.907	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.878	0.944	15.662	0.168	0.168	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.009	16.872	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.007	0.028	14.206	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.022	15.494	0.130	0.130	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.053	-0.026	15.084	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	-0.013	10.164	0.101	0.101	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.016	9.997	-0.458	-0.458	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.027	9.998	0.173	0.173	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.950	13.014	0.453	0.453	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.025	11.662	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.921	16.115	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.009	17.298	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.876	-0.937	20.182	0.186	0.186	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.017	22.321	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.004	22.141	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.009	19.685	0.049	0.049	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.004	22.352	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.855	0.923	20.763	-0.379	-0.379	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.009	22.383	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.008	21.737	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.918	24.686	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.069	-0.063	21.665	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.852	0.910	23.175	0.090	0.090	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.005	0.011	18.517	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.003	20.298	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.892	16.673	0.756	0.756	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.025	18.050	0.050	0.050	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.061	0.020	20.992	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.010	21.555	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	-0.007	22.314	0.037	0.037	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.018	22.343	0.048	0.048	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.044	21.047	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.000	14.263	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.009	18.158	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.006	11.510	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.016	13.482	0.034	0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.066	0.054	9.717	0.092	0.092	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.003	8.625	-0.415	-0.415	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.064	0.035	5.831	1.228	1.228	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.020	0.003	6.401	-0.465	-0.465	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.013	8.135	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.026	10.358	-0.329	-0.329	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.018	11.545	0.254	0.254	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.079	-0.036	11.353	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.002	13.453	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.016	14.234	0.059	0.059	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	-0.008	10.782	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.015	17.179	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.030	0.004	15.377	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.010	17.985	0.024	0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.036	15.182	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.707	0.809	17.555	0.457	0.457	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.008	19.762	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.026	0.021	18.319	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.023	17.093	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.015	14.012	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	-0.011	11.623	0.147	0.147	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.946	13.133	0.287	0.287	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.002	11.716	0.106	0.106	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.034	11.619	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.005	-0.003	6.278	0.125	0.125	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.047	6.593	-0.671	-0.671	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.039	0.009	2.745	-6.575	-1.172	3.465	-2.497	-6.371	-0.004
143	A	143	GLY	0	0.025	0.013	1.895	-8.580	-11.104	10.501	-3.760	-4.216	0.033
144	A	144	SER	0	0.024	0.005	3.028	-2.123	-2.860	0.441	1.557	-1.261	0.002
146	A	146	GLY	0	0.067	0.005	3.724	-0.447	1.166	0.021	-0.806	-0.827	0.000
147	A	147	SER	0	-0.036	-0.019	6.648	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.024	8.688	-0.580	-0.580	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.009	-0.016	12.090	0.138	0.138	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.041	14.990	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.011	18.500	0.037	0.037	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.014	22.187	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.820	-0.904	24.783	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.029	28.409	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.926	28.238	0.045	0.045	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.007	0.018	25.880	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.012	19.909	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.004	0.007	22.349	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.021	16.455	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.011	0.022	17.015	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.024	0.011	9.053	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.044	8.450	0.137	0.137	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.012	5.052	-0.964	-0.964	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.032	-0.014	4.494	-1.107	-1.033	-0.001	-0.014	-0.059	0.000
165	A	165	MET	0	-0.031	-0.016	3.517	-4.181	-3.600	0.035	-0.321	-0.295	-0.002
166	A	166	GLU	-1	-0.863	-0.910	5.210	-0.219	-0.128	-0.001	-0.003	-0.087	0.000
167	A	167	LEU	0	-0.014	0.000	7.145	-0.448	-0.448	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.006	-0.011	10.458	0.146	0.146	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.014	-0.011	12.440	0.103	0.103	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.003	0.011	10.932	0.190	0.190	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.000	11.926	0.219	0.219	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.040	7.624	-0.231	-0.231	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.021	8.650	0.306	0.306	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.000	8.212	-0.699	-0.699	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.047	-0.012	9.829	0.106	0.106	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.840	12.198	-0.686	-0.686	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.032	-0.030	13.660	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.902	-0.934	15.512	-0.417	-0.417	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.003	12.925	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.014	13.524	-0.111	-0.111	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	0.005	8.123	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.015	13.722	0.245	0.245	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.008	14.882	-0.136	-0.136	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.021	16.917	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.044	-0.007	11.818	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.041	0.022	12.104	0.108	0.108	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.664	-0.785	7.409	-2.943	-2.943	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.869	0.939	8.784	1.587	1.587	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	0.005	6.385	-0.928	-0.928	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.014	-0.021	10.012	0.478	0.478	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.002	0.000	13.108	-0.148	-0.148	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.021	0.010	10.961	0.290	0.290	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	0.014	14.504	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.029	15.973	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.009	17.665	0.059	0.059	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.013	20.743	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.882	20.311	-0.498	-0.498	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.039	22.229	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.008	24.477	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	0.000	22.750	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.027	27.276	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.015	29.744	0.020	0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.013	-0.018	25.486	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.021	29.382	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.009	31.161	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.024	31.385	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.007	-0.007	30.472	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.008	32.588	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.029	35.918	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.018	33.810	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	-0.003	35.796	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.014	37.152	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.002	0.003	37.951	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.087	-0.057	36.155	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	-0.013	39.282	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.817	-0.893	37.806	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.859	0.899	40.451	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.021	-0.012	38.221	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.000	-0.001	38.871	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.005	42.097	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.016	44.181	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.929	0.957	46.744	0.056	0.056	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.004	46.267	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.000	46.200	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.044	42.287	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.031	0.023	44.767	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.040	39.040	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	0.006	40.655	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.864	41.901	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.054	0.022	35.469	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.010	-0.013	36.842	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.007	37.281	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.014	-0.008	37.711	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.003	33.911	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.031	0.015	33.410	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.867	0.948	33.565	0.172	0.172	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.020	33.035	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.006	28.275	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.031	0.002	28.593	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.872	-0.894	27.221	-0.368	-0.368	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.004	0.004	30.122	0.025	0.025	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.004	32.729	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.003	-0.031	34.121	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.031	36.710	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.800	-0.877	34.802	-0.190	-0.190	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.005	0.005	31.090	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.008	35.187	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.906	38.503	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.060	-0.031	32.358	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.013	34.377	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.030	37.385	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.027	38.342	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.013	34.891	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.020	39.593	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.015	42.446	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.008	40.156	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.055	-0.055	41.242	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.017	44.299	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.006	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.066	43.581	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.024	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.014	41.178	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.787	-0.874	43.268	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	0.007	38.593	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.033	38.969	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.020	0.024	40.041	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.011	40.884	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.004	34.109	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.922	37.858	0.119	0.119	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.847	-0.909	39.788	-0.112	-0.112	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	0.001	36.633	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.016	33.429	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.036	36.829	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.063	-0.032	40.040	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.016	36.991	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.018	33.819	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.011	37.897	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.039	0.021	37.692	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.952	38.672	0.076	0.076	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.019	-0.001	34.425	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	-0.002	34.589	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.033	-0.015	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.032	-0.009	32.150	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.005	-0.014	28.576	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	-0.001	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.010	25.904	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.023	30.432	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.771	-0.822	25.935	-0.109	-0.109	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.815	24.343	-0.266	-0.266	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.790	-0.875	20.017	-0.292	-0.292	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.047	-0.018	24.142	0.031	0.031	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.062	0.035	25.640	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.004	28.303	0.020	0.020	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.014	29.395	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.739	-0.805	25.982	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.003	29.158	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.055	0.030	32.254	0.013	0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.965	26.603	0.055	0.055	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.026	28.526	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.085	-0.048	32.071	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.091	-0.063	35.346	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.010	34.022	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.033	32.192	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.959	30.544	0.051	0.051	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.008	-0.032	24.271	0.003	0.003	0.000	0.000	0.000	0.000
307	A	522	HOH	0	-0.059	-0.049	18.222	0.025	0.025	0.000	0.000	0.000	0.000
308	A	524	HOH	0	-0.028	-0.025	50.839	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	533	HOH	0	-0.004	-0.021	20.821	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.010	-0.031	11.551	-0.065	-0.065	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.034	-0.026	3.921	-0.473	-0.385	0.000	-0.014	-0.074	0.000
312	A	556	HOH	0	-0.047	-0.038	47.271	0.000	0.000	0.000	0.000	0.000	0.000
313	A	561	HOH	0	-0.067	-0.065	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	571	HOH	0	-0.021	-0.033	24.487	0.014	0.014	0.000	0.000	0.000	0.000
315	A	573	HOH	0	-0.038	-0.048	17.458	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	583	HOH	0	0.001	-0.005	15.974	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	588	HOH	0	-0.018	-0.021	15.951	0.042	0.042	0.000	0.000	0.000	0.000
318	A	600	HOH	0	-0.028	-0.038	17.880	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	605	HOH	0	-0.030	-0.041	7.102	-0.327	-0.327	0.000	0.000	0.000	0.000
320	A	610	HOH	0	-0.008	-0.014	18.189	0.031	0.031	0.000	0.000	0.000	0.000
321	A	617	HOH	0	-0.006	-0.010	24.675	0.003	0.003	0.000	0.000	0.000	0.000
322	A	620	HOH	0	-0.005	-0.003	16.898	-0.033	-0.033	0.000	0.000	0.000	0.000
323	A	622	HOH	0	-0.017	-0.015	15.633	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	625	HOH	0	-0.016	-0.019	17.987	0.008	0.008	0.000	0.000	0.000	0.000
325	A	628	HOH	0	-0.026	-0.049	28.366	0.001	0.001	0.000	0.000	0.000	0.000
326	A	645	HOH	0	-0.014	-0.023	13.030	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	649	HOH	0	0.006	0.000	13.954	0.001	0.001	0.000	0.000	0.000	0.000
328	A	650	HOH	0	0.012	-0.009	14.063	0.066	0.066	0.000	0.000	0.000	0.000
329	A	652	HOH	0	-0.011	-0.010	10.417	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	654	HOH	0	-0.015	-0.015	47.597	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	659	HOH	0	-0.002	-0.011	20.810	0.003	0.003	0.000	0.000	0.000	0.000
332	A	663	HOH	0	-0.025	-0.023	19.892	0.014	0.014	0.000	0.000	0.000	0.000
333	A	668	HOH	0	-0.031	-0.030	40.076	0.000	0.000	0.000	0.000	0.000	0.000
334	A	671	HOH	0	-0.071	-0.045	21.256	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	675	HOH	0	-0.015	-0.011	26.863	0.007	0.007	0.000	0.000	0.000	0.000
336	A	706	HOH	0	-0.007	-0.009	20.179	0.018	0.018	0.000	0.000	0.000	0.000
337	A	716	HOH	0	-0.010	-0.017	27.949	0.000	0.000	0.000	0.000	0.000	0.000
338	A	717	HOH	0	-0.002	-0.019	44.758	0.000	0.000	0.000	0.000	0.000	0.000
339	A	719	HOH	0	0.014	-0.002	44.567	0.000	0.000	0.000	0.000	0.000	0.000
340	A	725	HOH	0	-0.022	-0.025	31.540	0.001	0.001	0.000	0.000	0.000	0.000
341	A	801	HOH	0	-0.025	-0.022	21.403	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	834	HOH	0	0.035	0.028	44.075	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:405:T8D )