FMO DATABASE

FMODB ID: V2GL1

Calculation Name: 5RES-A-Xray143

Preferred Name:

Target Type:

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

ligand 3-letter code: T3V

PDB ID: 5RES

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	345
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4503978.28513
FMO2-HF: Nuclear repulsion	4378506.486004
FMO2-HF: Total energy	-125471.799126
FMO2-MP2: Total energy	-125823.955647

3D Structure

Snapshot

Ligand structure

T3V

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.
-42.2507	-27.0144	21.1621	-11.2123	-25.1861	-0.0049

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T3V )

Summations of interaction energy for fragment #305(A:404:T3V )

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.
-43.045	-27.711	21.165	-11.229	-25.266	0.005

Interaction energy analysis for fragmet #305(A:404:T3V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.108

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	0.847	0.911	37.832	0.003	0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.055	0.041	35.012	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.027	0.007	30.065	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.966	27.449	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.898	0.955	22.687	0.089	0.089	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.003	24.236	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.026	20.011	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.014	21.481	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.007	21.522	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.018	18.020	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.031	19.316	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.866	0.931	20.989	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.031	15.366	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.778	-0.869	16.373	0.434	0.434	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.046	-0.007	17.119	0.045	0.045	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.019	16.867	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.025	10.648	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.008	12.050	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	0.007	8.251	0.225	0.225	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.014	7.787	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.043	0.018	6.591	0.083	0.083	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.066	-0.022	7.138	-0.425	-0.425	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.006	7.641	0.622	0.622	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.010	5.168	-1.324	-1.360	-0.001	-0.007	0.043	0.000
25	A	25	THR	0	-0.026	0.011	2.742	0.908	3.986	1.246	-0.988	-3.336	0.006
26	A	26	THR	0	-0.003	-0.013	3.509	-3.379	-2.674	0.008	-0.155	-0.557	0.001
27	A	27	LEU	0	-0.066	-0.036	2.501	-6.479	-2.986	2.055	-1.733	-3.814	-0.017
28	A	28	ASN	0	-0.038	-0.021	4.053	-1.573	-1.294	0.006	-0.048	-0.237	0.000
29	A	29	GLY	0	0.014	0.005	7.375	-0.411	-0.411	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.001	10.616	0.125	0.125	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.007	13.890	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.002	16.922	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.770	-0.867	20.249	0.078	0.078	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.865	-0.906	21.754	0.155	0.155	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.016	0.007	17.635	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.005	12.650	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.021	13.662	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.002	8.354	0.247	0.247	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.058	0.036	5.220	0.108	0.108	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.825	0.891	7.482	1.180	1.180	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.038	-0.025	2.443	-6.156	-4.349	4.073	-2.466	-3.413	-0.021
42	A	42	VAL	0	0.001	0.000	4.455	-0.167	0.076	-0.001	-0.015	-0.228	0.000
43	A	43	ILE	0	-0.051	-0.037	5.452	1.225	1.225	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.037	5.861	0.184	0.184	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.005	5.396	1.141	1.364	-0.001	-0.003	-0.218	0.000
46	A	46	SER	0	-0.025	-0.037	3.645	-2.255	-1.366	0.010	-0.187	-0.713	0.001
47	A	47	GLU	-1	-0.851	-0.931	5.170	1.627	1.683	-0.001	-0.002	-0.052	0.000
48	A	48	ASP	-1	-0.791	-0.879	8.489	0.660	0.660	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.005	4.613	-0.783	-0.571	-0.001	-0.009	-0.202	0.000
50	A	50	LEU	0	0.003	0.023	8.022	-0.479	-0.479	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.055	11.263	-0.197	-0.197	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.045	9.662	0.155	0.155	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.011	12.466	-0.134	-0.134	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.028	8.497	0.111	0.111	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.822	-0.906	13.588	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.926	17.027	0.157	0.157	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	-0.017	10.827	0.058	0.058	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.022	13.223	0.135	0.135	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.011	14.998	0.066	0.066	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.903	15.693	-0.253	-0.253	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.957	10.517	-1.066	-1.066	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.010	-0.010	15.925	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.021	0.008	16.524	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.069	0.051	16.626	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.004	13.925	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.013	10.793	0.157	0.157	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	-0.009	11.566	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.009	11.190	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.020	12.766	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.034	13.541	0.065	0.065	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.017	15.681	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.019	15.940	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.006	18.355	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.002	14.228	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.002	16.737	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.890	0.944	17.891	-0.269	-0.269	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.042	0.033	15.349	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.043	18.804	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.001	20.024	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.885	0.940	15.938	-0.179	-0.179	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.030	0.001	17.141	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.002	0.027	14.211	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.043	0.036	15.443	0.089	0.089	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.023	15.070	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	-0.008	10.114	0.101	0.101	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.016	9.996	-0.323	-0.323	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.028	10.161	0.121	0.121	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.915	0.962	13.196	0.136	0.136	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.025	11.752	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.838	0.917	16.200	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.002	17.420	0.034	0.034	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.941	20.291	0.259	0.259	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.014	22.433	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.001	22.236	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.009	19.621	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.001	22.354	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.878	0.939	20.713	-0.366	-0.366	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.019	22.444	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.055	-0.006	21.782	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.912	24.666	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.057	21.761	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.858	0.916	23.228	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.008	18.667	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.009	20.329	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.901	16.698	0.454	0.454	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.024	18.106	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.017	21.059	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.004	21.465	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	-0.004	22.218	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.022	-0.008	22.402	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.041	21.052	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.000	14.237	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.015	18.159	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.013	11.488	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.008	13.432	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.066	0.049	9.740	0.136	0.136	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.048	-0.008	8.617	-0.460	-0.460	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.064	0.038	5.833	1.231	1.231	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.010	6.365	-0.621	-0.621	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.017	8.078	-0.321	-0.321	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.018	10.300	-0.294	-0.294	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.019	11.498	0.230	0.230	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.079	-0.028	11.328	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.003	13.444	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.010	14.194	0.097	0.097	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.008	10.825	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.015	17.091	0.044	0.044	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.001	15.427	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.008	18.044	0.022	0.022	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.035	15.100	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.814	17.491	0.351	0.351	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.007	19.691	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.025	0.023	18.242	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.022	17.036	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.012	13.918	-0.095	-0.095	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.021	-0.013	11.590	0.116	0.116	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.895	0.940	13.098	0.236	0.236	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.008	0.001	11.727	0.085	0.085	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.032	11.570	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	-0.007	6.231	0.157	0.157	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.051	0.045	6.616	-0.701	-0.701	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.028	0.007	2.649	-4.376	1.106	2.672	-2.468	-5.686	0.001
143	A	143	GLY	0	0.029	0.014	1.895	-9.355	-11.908	10.644	-3.828	-4.263	0.034
144	A	144	SER	0	0.020	0.006	3.022	-1.870	-2.799	0.402	1.775	-1.248	0.002
146	A	146	GLY	0	0.062	0.008	3.696	-0.638	0.912	0.024	-0.750	-0.823	0.000
147	A	147	SER	0	-0.035	-0.022	6.661	-0.317	-0.317	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.039	-0.024	8.680	-0.486	-0.486	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.011	-0.017	12.109	0.083	0.083	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.043	14.988	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.015	18.482	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.013	22.168	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.826	-0.905	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.027	28.364	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.857	-0.917	28.371	0.074	0.074	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.007	0.012	25.848	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.008	19.922	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.004	0.009	22.332	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.065	0.025	16.423	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.013	0.023	17.026	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.021	0.016	9.070	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.041	8.470	0.138	0.138	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.015	5.055	-0.877	-0.877	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.028	-0.013	4.551	-0.807	-0.741	-0.001	-0.014	-0.050	0.000
165	A	165	MET	0	-0.038	-0.017	3.539	-3.676	-3.090	0.032	-0.311	-0.307	-0.002
166	A	166	GLU	-1	-0.864	-0.914	5.184	-0.555	-0.469	-0.001	-0.003	-0.082	0.000
167	A	167	LEU	0	-0.017	-0.005	7.066	-0.227	-0.227	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.008	10.411	0.043	0.043	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.013	12.351	0.035	0.035	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.013	10.881	0.131	0.131	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.002	11.879	0.171	0.171	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.036	7.569	-0.118	-0.118	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.057	0.025	8.637	0.251	0.251	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.003	8.224	-0.571	-0.571	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.013	9.854	0.071	0.071	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.698	-0.828	12.209	-0.363	-0.363	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.021	13.673	-0.092	-0.092	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.916	-0.934	15.519	-0.185	-0.185	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.006	12.917	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.017	13.444	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.018	0.000	8.103	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.012	13.709	0.173	0.173	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.017	14.833	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.028	-0.007	16.918	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.037	-0.005	11.800	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.054	0.023	12.036	0.090	0.090	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.663	-0.782	7.371	-1.844	-1.844	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.876	0.936	8.711	0.850	0.850	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.007	0.006	6.337	-0.469	-0.469	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.019	-0.021	9.857	0.342	0.342	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.008	0.001	13.081	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.022	0.007	10.902	0.188	0.188	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	0.017	14.458	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.025	15.910	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.010	17.579	0.038	0.038	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.013	20.751	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.803	-0.879	20.249	-0.382	-0.382	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.041	22.168	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.012	24.415	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.001	22.681	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.033	27.211	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.012	29.685	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.012	25.460	0.021	0.021	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.026	29.332	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.002	31.098	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.023	31.362	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.032	-0.024	30.384	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.000	32.498	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.033	35.860	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	33.830	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.009	0.006	35.700	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.007	0.016	37.092	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.000	0.007	37.864	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.093	-0.059	36.201	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.017	39.298	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.826	-0.903	37.655	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.857	0.902	40.287	0.038	0.038	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.013	38.101	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	0.001	38.746	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.005	42.046	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.014	44.196	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.949	46.648	0.059	0.059	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.012	46.252	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	-0.003	46.155	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.050	42.238	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.030	0.023	44.730	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.041	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	0.010	40.588	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.812	-0.871	41.804	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.047	0.019	35.445	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.002	36.835	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.005	37.278	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.014	37.755	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	-0.001	33.959	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.034	0.014	33.521	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.866	0.950	33.442	0.146	0.146	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.016	32.971	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.013	28.125	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.012	28.516	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.894	27.260	-0.256	-0.256	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	-0.001	30.135	0.016	0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.002	32.805	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.046	0.004	34.266	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.033	36.677	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.921	34.972	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.005	0.006	30.777	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.007	35.162	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.911	38.518	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.031	32.339	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.013	34.306	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.030	37.325	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.023	38.307	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.020	34.841	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.022	39.549	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.018	42.422	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.011	40.106	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.053	41.216	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.020	44.242	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.003	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.078	0.065	43.571	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.021	39.069	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.011	41.127	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.797	-0.877	43.213	-0.072	-0.072	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.014	38.567	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.036	38.900	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.016	39.973	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.002	-0.009	40.879	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.001	34.043	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.924	37.791	0.098	0.098	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.888	-0.956	39.740	-0.104	-0.104	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	0.001	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.020	33.379	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.032	36.771	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.066	-0.038	40.019	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.017	36.872	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.015	33.697	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.044	-0.016	37.807	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.032	0.019	37.716	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.957	38.651	0.093	0.093	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.005	34.357	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	0.007	34.509	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	0.002	32.749	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.001	31.983	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.019	28.406	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.002	30.632	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.008	25.935	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.017	30.347	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.798	-0.869	25.859	-0.131	-0.131	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.715	-0.810	24.282	-0.215	-0.215	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.876	19.950	-0.226	-0.226	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.018	24.089	0.025	0.025	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.012	0.009	25.673	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.003	28.332	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.011	29.323	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.701	-0.771	25.936	-0.047	-0.047	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	0.002	29.150	0.013	0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.061	0.033	32.277	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.890	0.965	26.694	0.022	0.022	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.024	28.470	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.046	31.998	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.090	-0.061	35.323	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.000	34.027	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.036	32.006	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.919	-0.952	30.463	0.059	0.059	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.068	-0.051	19.616	0.005	0.005	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.047	-0.037	47.309	0.000	0.000	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.003	-0.021	20.892	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.060	-0.050	18.289	0.017	0.017	0.000	0.000	0.000	0.000
310	A	532	HOH	0	-0.008	-0.017	25.000	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	543	HOH	0	-0.058	-0.053	21.593	0.003	0.003	0.000	0.000	0.000	0.000
312	A	548	HOH	0	-0.009	-0.030	11.556	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	549	HOH	0	-0.038	-0.028	3.868	-0.547	-0.450	0.000	-0.017	-0.080	0.000
314	A	561	HOH	0	-0.035	-0.027	15.160	0.027	0.027	0.000	0.000	0.000	0.000
315	A	563	HOH	0	-0.040	-0.047	17.415	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	573	HOH	0	-0.025	-0.038	24.509	0.010	0.010	0.000	0.000	0.000	0.000
317	A	574	HOH	0	0.002	-0.005	16.145	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	588	HOH	0	-0.024	-0.018	27.605	0.006	0.006	0.000	0.000	0.000	0.000
319	A	600	HOH	0	-0.008	-0.015	18.163	0.018	0.018	0.000	0.000	0.000	0.000
320	A	605	HOH	0	-0.012	-0.008	21.688	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	608	HOH	0	-0.027	-0.037	17.880	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	614	HOH	0	-0.012	-0.012	10.608	0.037	0.037	0.000	0.000	0.000	0.000
323	A	616	HOH	0	-0.009	-0.013	24.696	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	617	HOH	0	-0.003	-0.012	20.796	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	619	HOH	0	-0.016	-0.013	15.655	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	622	HOH	0	-0.009	-0.004	21.320	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	623	HOH	0	-0.016	-0.021	16.078	0.037	0.037	0.000	0.000	0.000	0.000
328	A	628	HOH	0	-0.015	-0.026	12.996	-0.067	-0.067	0.000	0.000	0.000	0.000
329	A	630	HOH	0	-0.005	-0.003	17.031	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	633	HOH	0	-0.023	-0.022	19.810	0.005	0.005	0.000	0.000	0.000	0.000
331	A	644	HOH	0	-0.002	-0.008	29.633	0.001	0.001	0.000	0.000	0.000	0.000
332	A	645	HOH	0	-0.015	-0.013	26.845	0.005	0.005	0.000	0.000	0.000	0.000
333	A	650	HOH	0	-0.030	-0.041	7.107	-0.232	-0.232	0.000	0.000	0.000	0.000
334	A	653	HOH	0	-0.023	-0.046	28.293	0.001	0.001	0.000	0.000	0.000	0.000
335	A	659	HOH	0	-0.015	-0.015	47.574	0.000	0.000	0.000	0.000	0.000	0.000
336	A	666	HOH	0	0.002	0.001	13.849	0.012	0.012	0.000	0.000	0.000	0.000
337	A	668	HOH	0	0.010	-0.011	13.989	0.040	0.040	0.000	0.000	0.000	0.000
338	A	673	HOH	0	-0.017	-0.019	17.970	0.001	0.001	0.000	0.000	0.000	0.000
339	A	680	HOH	0	-0.071	-0.045	21.201	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	684	HOH	0	-0.032	-0.031	40.065	0.001	0.001	0.000	0.000	0.000	0.000
341	A	689	HOH	0	-0.002	-0.018	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	692	HOH	0	0.029	0.022	22.937	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	717	HOH	0	0.008	-0.006	44.143	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	729	HOH	0	-0.001	-0.013	31.506	0.000	0.000	0.000	0.000	0.000	0.000
345	A	830	HOH	0	0.033	0.025	42.896	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T3V )