FMO DATABASE

FMODB ID: GQ271

Calculation Name: 5REJ-A-Xray109

Preferred Name:

Target Type:

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

ligand 3-letter code: T1V

PDB ID: 5REJ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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	OptHLSideSolv
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	349
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4511486.532378
FMO2-HF: Nuclear repulsion	4385489.76397
FMO2-HF: Total energy	-125996.768409
FMO2-MP2: Total energy	-126349.320556

3D Structure

Snapshot

Ligand structure

T1V

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.
-39.979	-27.775	23.349	-10.216	-25.342	-0.002

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T1V )

Summations of interaction energy for fragment #305(A:404:T1V )

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.
-39.979	-27.775	23.349	-10.216	-25.342	0.002

Interaction energy analysis for fragmet #305(A:404:T1V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.106

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	0.846	0.910	37.888	-0.011	-0.011	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.042	34.996	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.010	29.939	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.965	27.071	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.966	22.518	0.054	0.054	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.008	24.142	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.024	19.920	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.010	21.390	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.001	21.419	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.021	17.913	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.027	19.234	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.923	0.950	20.953	-0.096	-0.096	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.027	15.267	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.793	-0.874	16.337	0.435	0.435	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.026	16.929	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.014	16.849	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.030	10.573	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.002	11.987	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.010	0.007	8.164	0.153	0.153	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.009	7.758	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.010	6.652	0.041	0.041	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.007	7.313	-0.303	-0.303	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.002	7.893	0.448	0.448	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.012	5.410	-1.182	-1.182	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.015	2.871	1.456	4.255	0.662	-0.796	-2.666	0.005
26	A	26	THR	0	-0.008	-0.016	3.477	-3.110	-2.353	0.008	-0.186	-0.578	0.001
27	A	27	LEU	0	-0.066	-0.039	2.520	-7.170	-3.755	2.247	-1.834	-3.829	-0.020
28	A	28	ASN	0	-0.037	-0.021	4.020	-1.397	-1.124	0.006	-0.043	-0.237	0.000
29	A	29	GLY	0	0.013	0.002	7.300	-0.468	-0.468	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.008	10.548	0.158	0.158	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.010	13.903	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.001	16.891	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.872	20.185	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.890	-0.937	21.783	0.076	0.076	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.010	17.675	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.017	12.650	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.019	13.694	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.003	8.377	0.268	0.268	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.033	5.251	0.163	0.163	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.827	0.894	7.516	1.379	1.379	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.027	-0.021	2.464	-6.260	-4.326	3.607	-2.379	-3.162	-0.020
42	A	42	VAL	0	-0.011	-0.007	4.650	-0.432	-0.196	-0.001	-0.011	-0.224	0.000
43	A	43	ILE	0	-0.038	-0.029	5.636	1.104	1.104	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.109	-0.041	5.998	0.377	0.377	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.016	0.001	5.576	0.875	0.875	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.020	-0.044	3.604	-1.801	-1.102	0.012	-0.154	-0.558	0.001
47	A	47	GLU	-1	-0.856	-0.931	5.350	1.399	1.430	-0.001	-0.004	-0.026	0.000
48	A	48	ASP	-1	-0.789	-0.875	8.850	0.156	0.156	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.003	4.907	-0.442	-0.442	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.006	0.030	8.309	-0.323	-0.323	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.078	-0.042	11.497	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.042	9.809	0.174	0.174	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.003	-0.004	12.664	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.035	8.647	0.056	0.056	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.827	-0.914	13.777	-0.263	-0.263	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.876	-0.929	17.213	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.044	10.863	0.071	0.071	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.013	13.426	0.117	0.117	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.023	15.176	0.079	0.079	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.932	15.939	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.888	0.965	11.208	-0.590	-0.590	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.003	16.124	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.019	16.697	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.037	16.810	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.016	14.049	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.015	10.958	0.130	0.130	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.025	-0.019	11.632	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.009	11.242	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.010	12.803	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.032	13.536	0.054	0.054	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.008	15.686	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.015	15.859	0.081	0.081	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.001	18.263	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	-0.001	14.293	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	-0.002	16.747	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.937	0.981	17.930	-0.216	-0.216	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.012	15.469	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.049	18.918	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.010	20.100	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.037	-0.019	16.107	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.007	17.250	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.002	0.022	14.262	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.007	0.024	15.507	0.101	0.101	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.025	15.075	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.003	0.001	10.204	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.011	9.988	-0.383	-0.383	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.020	10.363	0.125	0.125	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.945	13.325	0.276	0.276	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.019	11.790	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.887	0.959	16.248	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	-0.002	17.471	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.904	-0.962	20.331	0.190	0.190	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.019	22.468	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.002	22.234	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.003	-0.021	19.480	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.020	-0.004	22.248	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.885	0.946	20.887	-0.328	-0.328	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.010	22.382	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.005	21.733	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.914	24.597	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.048	21.883	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.976	23.200	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.012	18.726	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.004	20.447	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.897	16.756	0.539	0.539	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.021	17.986	0.034	0.034	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.014	21.071	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.004	21.391	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.001	22.138	0.025	0.025	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.021	22.270	0.034	0.034	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.037	21.066	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	-0.008	14.264	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.023	18.085	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.011	11.406	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.010	13.411	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.037	9.626	0.122	0.122	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.008	8.531	-0.474	-0.474	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.046	0.019	5.793	1.318	1.318	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.018	6.269	-0.600	-0.600	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.021	8.008	-0.298	-0.298	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.020	10.162	-0.282	-0.282	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.023	11.424	0.230	0.230	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.025	11.191	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.002	13.393	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.012	14.150	0.091	0.091	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.002	10.773	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.018	-0.007	17.112	0.038	0.038	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.006	15.461	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.010	18.109	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.030	15.115	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.820	17.425	0.337	0.337	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.006	19.695	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.007	18.295	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.011	-0.027	17.045	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.013	13.960	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.005	11.474	0.112	0.112	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.945	13.123	0.227	0.227	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.004	11.541	0.077	0.077	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.017	11.599	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.012	6.263	0.128	0.128	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.051	6.642	-0.685	-0.685	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.034	0.012	2.644	-3.027	1.567	4.136	-2.340	-6.390	0.003
143	A	143	GLY	0	0.019	0.004	1.905	-9.077	-12.115	12.006	-4.260	-4.709	0.032
144	A	144	SER	0	0.014	0.002	2.889	-1.037	-3.031	0.611	2.858	-1.476	0.002
146	A	146	GLY	0	0.068	0.013	3.651	-0.753	0.779	0.027	-0.714	-0.846	0.000
147	A	147	SER	0	-0.044	-0.027	6.578	-0.310	-0.310	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.020	8.601	-0.511	-0.511	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.023	12.019	0.110	0.110	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.049	-0.049	14.894	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.004	18.421	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.021	22.119	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.948	24.695	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.031	28.367	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.886	-0.941	28.436	0.049	0.049	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.059	-0.022	25.864	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.006	-0.001	19.826	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	0.003	22.249	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.081	0.030	16.354	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.036	17.003	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.012	9.099	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.047	8.469	0.132	0.132	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.017	5.009	-1.155	-0.959	-0.001	-0.025	-0.169	0.000
164	A	164	HIS	0	-0.041	-0.022	4.537	-0.911	-0.847	-0.001	-0.017	-0.046	0.000
165	A	165	MET	0	-0.008	0.001	3.559	-3.727	-3.129	0.031	-0.289	-0.340	-0.002
166	A	166	GLU	-1	-0.862	-0.910	5.473	-0.221	-0.221	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.026	-0.012	6.988	-0.252	-0.252	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.007	10.375	0.090	0.090	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.022	12.339	0.044	0.044	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.020	10.796	0.127	0.127	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.002	11.801	0.179	0.179	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.031	7.502	-0.145	-0.145	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.018	8.605	0.236	0.236	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.008	8.275	-0.589	-0.589	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.007	9.886	0.082	0.082	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.846	12.251	-0.461	-0.461	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.033	13.798	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.915	-0.943	15.582	-0.269	-0.269	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.007	12.900	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.022	13.525	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.013	8.171	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.015	13.784	0.190	0.190	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.009	14.821	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.025	16.912	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	-0.001	11.858	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.017	0.012	12.110	0.093	0.093	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.795	7.369	-2.178	-2.178	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.869	0.919	8.724	1.008	1.008	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.005	0.000	7.947	-0.203	-0.203	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.014	9.864	0.390	0.390	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.026	-0.010	12.949	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.005	10.862	0.186	0.186	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	0.018	14.491	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.043	0.026	15.967	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.014	17.629	0.041	0.041	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.017	-0.005	20.720	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.886	20.133	-0.379	-0.379	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.033	-0.043	22.160	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.013	24.426	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.003	22.694	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.035	27.223	0.017	0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	29.653	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.017	25.440	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.016	29.336	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.006	31.115	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.019	31.307	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.026	-0.021	30.395	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.001	32.513	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.037	35.883	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.017	33.803	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.021	0.009	35.718	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.001	0.009	37.103	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.019	37.761	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.088	-0.054	36.060	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.046	-0.020	39.196	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.825	-0.902	37.526	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.901	0.931	40.400	0.028	0.028	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.028	-0.018	38.142	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.013	38.741	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.016	42.050	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.017	44.091	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.911	0.946	46.686	0.051	0.051	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.009	46.251	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.005	46.222	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.062	-0.060	42.218	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.029	0.024	44.745	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.030	38.990	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.035	-0.009	40.635	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.809	-0.869	41.843	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.014	35.513	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	0.000	36.776	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.005	37.264	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.009	37.713	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	0.006	33.901	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.007	33.438	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.862	0.949	33.528	0.136	0.136	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.044	-0.052	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.059	-0.018	28.119	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.045	0.028	28.505	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.861	-0.892	27.185	-0.267	-0.267	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.028	-0.005	30.088	0.017	0.017	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.012	-0.004	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.007	-0.040	34.130	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.023	-0.038	36.679	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.800	-0.876	34.763	-0.131	-0.131	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.004	30.824	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.011	35.146	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.916	38.533	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.026	32.317	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.015	34.324	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.027	37.365	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.023	38.296	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.024	34.845	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.016	-0.004	39.563	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.010	42.382	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.013	39.901	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.058	41.170	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.003	0.018	44.222	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.005	43.047	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.055	43.553	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.018	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.009	41.105	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.756	-0.845	43.246	-0.069	-0.069	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.016	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.034	38.926	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.010	39.997	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.008	40.945	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.002	0.001	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.887	0.935	37.828	0.095	0.095	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.871	-0.945	39.725	-0.093	-0.093	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.058	-0.018	36.667	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.023	33.495	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.071	-0.032	36.794	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.050	-0.027	40.056	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.004	0.013	36.910	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.016	33.875	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.031	-0.011	37.880	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.009	37.694	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.848	0.938	38.667	0.075	0.075	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	-0.001	34.458	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	0.001	34.498	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.007	32.729	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	-0.002	31.959	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.028	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.006	30.708	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.013	25.843	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.014	30.398	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.777	-0.841	25.884	-0.104	-0.104	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.815	24.244	-0.202	-0.202	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.882	19.999	-0.201	-0.201	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.018	24.086	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.050	0.029	25.682	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.001	28.349	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.009	29.314	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.743	-0.811	25.978	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.002	29.073	0.014	0.014	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.028	32.172	0.008	0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.914	0.972	26.600	0.026	0.026	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.009	-0.014	28.506	0.011	0.011	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.085	-0.046	31.954	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.089	-0.056	35.298	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.023	0.000	33.856	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.036	31.884	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	30.468	0.053	0.053	0.000	0.000	0.000	0.000
306	A	502	HOH	0	0.000	-0.020	24.164	0.005	0.005	0.000	0.000	0.000	0.000
307	A	511	HOH	0	0.021	-0.004	21.195	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.001	-0.001	10.029	0.109	0.109	0.000	0.000	0.000	0.000
309	A	531	HOH	0	-0.048	-0.037	47.248	0.000	0.000	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.008	-0.028	11.490	-0.055	-0.055	0.000	0.000	0.000	0.000
311	A	549	HOH	0	-0.034	-0.024	3.780	-0.455	-0.347	0.000	-0.022	-0.086	0.000
312	A	552	HOH	0	-0.004	-0.012	29.635	0.004	0.004	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.004	0.000	21.351	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	562	HOH	0	-0.033	-0.029	41.689	0.000	0.000	0.000	0.000	0.000	0.000
315	A	565	HOH	0	0.022	0.013	16.108	0.033	0.033	0.000	0.000	0.000	0.000
316	A	569	HOH	0	-0.052	-0.033	45.407	0.001	0.001	0.000	0.000	0.000	0.000
317	A	570	HOH	0	-0.019	-0.018	47.844	0.000	0.000	0.000	0.000	0.000	0.000
318	A	572	HOH	0	-0.062	-0.046	18.526	0.018	0.018	0.000	0.000	0.000	0.000
319	A	575	HOH	0	0.010	0.008	18.675	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.009	0.002	10.464	0.051	0.051	0.000	0.000	0.000	0.000
321	A	580	HOH	0	-0.025	-0.018	23.393	0.011	0.011	0.000	0.000	0.000	0.000
322	A	587	HOH	0	-0.021	-0.042	28.260	0.001	0.001	0.000	0.000	0.000	0.000
323	A	592	HOH	0	-0.020	-0.026	17.980	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	594	HOH	0	-0.017	-0.027	24.465	0.011	0.011	0.000	0.000	0.000	0.000
325	A	597	HOH	0	-0.016	-0.013	17.299	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	600	HOH	0	-0.014	-0.023	13.038	-0.067	-0.067	0.000	0.000	0.000	0.000
327	A	601	HOH	0	-0.038	-0.039	17.402	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	613	HOH	0	-0.055	-0.038	20.653	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	617	HOH	0	-0.011	-0.007	26.925	0.004	0.004	0.000	0.000	0.000	0.000
330	A	620	HOH	0	0.012	0.009	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	625	HOH	0	-0.024	-0.032	7.095	-0.288	-0.288	0.000	0.000	0.000	0.000
332	A	627	HOH	0	0.041	0.037	37.586	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	628	HOH	0	-0.014	-0.014	20.118	0.001	0.001	0.000	0.000	0.000	0.000
334	A	629	HOH	0	0.010	0.001	14.515	0.002	0.002	0.000	0.000	0.000	0.000
335	A	631	HOH	0	-0.018	-0.017	15.581	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	641	HOH	0	-0.036	-0.031	18.278	0.002	0.002	0.000	0.000	0.000	0.000
337	A	649	HOH	0	-0.003	-0.007	24.668	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	650	HOH	0	-0.002	-0.005	29.563	0.000	0.000	0.000	0.000	0.000	0.000
339	A	656	HOH	0	-0.010	-0.011	47.725	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	658	HOH	0	0.007	-0.006	13.965	0.020	0.020	0.000	0.000	0.000	0.000
341	A	661	HOH	0	-0.005	-0.019	19.982	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	668	HOH	0	0.027	0.000	44.758	0.001	0.001	0.000	0.000	0.000	0.000
343	A	695	HOH	0	-0.003	-0.023	11.959	0.061	0.061	0.000	0.000	0.000	0.000
344	A	697	HOH	0	0.039	0.023	21.142	0.012	0.012	0.000	0.000	0.000	0.000
345	A	705	HOH	0	0.046	0.028	43.795	0.000	0.000	0.000	0.000	0.000	0.000
346	A	712	HOH	0	0.011	0.004	30.922	0.001	0.001	0.000	0.000	0.000	0.000
347	A	714	HOH	0	0.012	0.000	44.603	0.000	0.000	0.000	0.000	0.000	0.000
348	A	802	HOH	0	-0.028	-0.023	22.017	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	828	HOH	0	0.014	0.007	44.491	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T1V )