FMO DATABASE

FMODB ID: 59V1Z

Calculation Name: 5REU-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile

ligand 3-letter code: T4D

PDB ID: 5REU

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:

Apendix: None

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
LigandResidueName	T4D
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4519187.891055
FMO2-HF: Nuclear repulsion	4393419.139918
FMO2-HF: Total energy	-125768.751137
FMO2-MP2: Total energy	-126121.833837

3D Structure

Snapshot

Ligand structure

T4D

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.
-49.5876	-30.2519	30.6627	-11.6189	-38.3795	0.0176

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4D )

Summations of interaction energy for fragment #305(A:404:T4D )

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.
-49.682	-30.345	30.666	-11.618	-38.382	-0.02

Interaction energy analysis for fragmet #305(A:404:T4D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.102 / q_NPA : -0.124

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	0.849	0.912	35.706	-0.167	-0.167	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.049	0.038	32.882	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.029	0.008	27.582	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.964	25.236	-0.304	-0.304	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.967	20.241	-0.303	-0.303	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.005	22.146	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.024	18.040	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.016	19.604	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	0.001	19.850	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.019	16.929	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.037	18.398	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.927	20.439	-0.169	-0.169	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.027	14.536	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.906	16.016	0.600	0.600	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.051	-0.012	17.056	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.017	16.503	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.027	10.353	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.009	12.710	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.042	-0.019	9.899	0.187	0.187	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.019	9.338	-0.405	-0.405	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.048	0.023	8.389	0.305	0.305	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.012	7.472	0.310	0.310	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.005	6.715	-1.121	-1.121	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.017	-0.005	4.487	0.912	1.054	-0.001	-0.007	-0.133	0.000
25	A	25	THR	0	-0.048	0.003	2.568	-2.266	-0.367	0.707	-0.719	-1.888	-0.004
26	A	26	THR	0	0.004	-0.008	5.055	0.608	0.755	-0.001	-0.010	-0.137	0.000
27	A	27	LEU	0	-0.056	-0.027	3.607	1.275	2.257	0.013	-0.188	-0.808	0.000
28	A	28	ASN	0	-0.053	-0.032	5.464	-2.570	-2.570	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.004	7.841	-0.395	-0.395	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.003	10.939	0.140	0.140	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.014	13.931	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.006	17.230	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.878	20.274	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.902	22.423	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.006	18.316	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.005	13.665	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.012	14.178	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.001	9.276	0.189	0.189	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.061	0.041	5.993	-0.125	-0.125	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.895	8.106	0.567	0.567	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.007	-0.007	2.398	-3.118	0.663	3.186	-1.558	-5.409	0.004
42	A	42	VAL	0	-0.011	-0.009	3.283	-5.547	-4.458	0.033	-0.394	-0.728	-0.004
43	A	43	ILE	0	-0.063	-0.037	5.575	-0.960	-0.960	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.031	2.616	1.128	2.126	0.184	-0.227	-0.955	-0.001
45	A	45	THR	0	0.029	0.001	2.341	-10.630	-8.261	2.503	-2.162	-2.710	-0.030
46	A	46	SER	0	-0.035	-0.055	2.660	-1.513	0.010	5.151	-1.338	-5.336	0.002
47	A	47	GLU	-1	-0.843	-0.916	3.665	-1.647	-2.209	0.280	1.272	-0.990	0.003
48	A	48	ASP	-1	-0.797	-0.885	5.280	-3.750	-3.750	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	0.004	2.638	-4.274	-2.609	4.678	-1.207	-5.136	0.010
50	A	50	LEU	0	0.004	0.023	5.733	1.045	1.045	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.063	9.329	0.329	0.329	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.051	7.100	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.004	-0.001	9.247	0.281	0.281	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.045	-0.025	6.339	-0.408	-0.408	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.828	-0.903	11.041	-0.958	-0.958	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.816	-0.919	14.073	-1.004	-1.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.027	7.413	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.031	-0.021	11.340	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.011	0.010	12.783	0.054	0.054	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.803	0.906	12.663	1.310	1.310	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.958	7.672	3.793	3.793	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.010	-0.011	13.861	0.232	0.232	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	0.003	15.641	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.079	0.057	17.000	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.019	12.343	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.007	10.484	-0.280	-0.280	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.006	12.846	0.237	0.237	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.015	13.098	0.068	0.068	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.011	14.418	-0.130	-0.130	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.041	14.978	0.164	0.164	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.012	16.865	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.014	17.461	0.077	0.077	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.004	19.972	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.022	16.221	0.110	0.110	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.002	18.118	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.906	0.965	19.719	0.203	0.203	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.020	16.990	0.043	0.043	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.038	20.357	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.002	20.837	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.878	0.943	14.988	0.960	0.960	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	0.013	17.133	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.002	0.022	12.921	-0.108	-0.108	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.016	15.568	0.061	0.061	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.020	15.459	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.042	-0.018	10.111	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.026	0.026	10.335	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.053	-0.035	10.165	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.913	0.957	13.541	0.473	0.473	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.026	13.124	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.833	0.916	17.363	0.315	0.315	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.025	0.002	18.962	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.886	-0.951	21.842	-0.180	-0.180	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.016	23.827	0.027	0.027	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.040	0.005	23.339	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.006	-0.007	19.853	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.007	22.875	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.869	0.932	21.167	-0.278	-0.278	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.023	22.292	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.053	-0.008	21.053	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.913	0.924	24.114	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.076	-0.067	21.048	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.861	0.916	22.041	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.007	18.207	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.005	19.466	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.895	16.846	0.174	0.174	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.020	16.579	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.015	20.160	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.007	20.084	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.003	20.731	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.035	-0.016	20.723	0.020	0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.037	18.917	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.008	12.195	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.022	16.074	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.009	9.288	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.010	11.838	0.028	0.028	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.047	8.270	0.089	0.089	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.009	7.692	-0.463	-0.463	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.071	0.038	5.593	1.283	1.283	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.005	7.382	-0.429	-0.429	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.025	9.016	-0.589	-0.589	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.021	10.926	-0.434	-0.434	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.014	11.514	0.347	0.347	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.075	-0.027	10.614	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.001	12.498	-0.152	-0.152	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.009	12.853	0.075	0.075	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.009	8.628	-0.128	-0.128	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.011	-0.002	14.987	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.004	13.036	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.009	15.689	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.032	13.933	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.817	15.943	-0.147	-0.147	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.008	18.263	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.019	16.970	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.019	16.143	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.011	12.575	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.022	-0.015	9.492	0.045	0.045	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.938	11.490	-0.283	-0.283	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.005	9.449	0.027	0.027	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.033	9.237	0.106	0.106	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	-0.009	3.876	-0.186	-0.054	0.000	-0.040	-0.092	0.000
141	A	141	LEU	0	0.057	0.048	5.384	-0.535	-0.395	-0.001	-0.016	-0.122	0.000
142	A	142	ASN	0	0.065	0.021	2.499	-6.902	-2.438	2.923	-2.608	-4.779	-0.017
143	A	143	GLY	0	0.036	0.018	1.921	-6.499	-9.629	9.191	-2.646	-3.414	0.030
144	A	144	SER	0	-0.014	-0.019	2.795	-6.477	-4.575	1.272	-0.457	-2.717	-0.008
146	A	146	GLY	0	0.029	-0.006	3.130	3.228	2.318	0.166	1.627	-0.883	0.000
147	A	147	SER	0	-0.036	-0.019	5.748	-0.196	-0.196	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.017	7.570	-0.583	-0.583	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.018	10.637	0.113	0.113	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.036	13.096	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.025	0.007	16.759	0.033	0.033	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.009	20.352	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.835	-0.906	23.170	0.079	0.079	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.040	0.023	26.784	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.879	-0.933	27.138	0.107	0.107	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.001	0.020	24.617	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.007	18.794	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	0.009	20.855	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.023	15.183	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.027	15.416	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.014	7.512	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.042	8.352	0.134	0.134	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.009	2.748	-1.427	-0.633	0.325	-0.358	-0.760	-0.002
164	A	164	HIS	0	-0.017	-0.019	4.946	-0.647	-0.496	-0.001	-0.046	-0.104	0.000
165	A	165	MET	0	-0.030	-0.013	3.360	-3.310	-2.174	0.059	-0.498	-0.696	-0.003
166	A	166	GLU	-1	-0.863	-0.910	4.472	1.071	1.311	-0.001	-0.017	-0.222	0.000
167	A	167	LEU	0	-0.013	-0.004	6.067	0.580	0.580	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.007	9.276	0.060	0.060	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.022	-0.012	10.600	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.005	0.011	9.747	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	-0.001	10.517	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.037	5.969	-0.160	-0.160	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.020	7.424	0.317	0.317	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.006	7.293	-0.736	-0.736	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.011	9.418	0.160	0.160	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.841	12.267	-0.201	-0.201	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.027	13.504	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.910	-0.940	15.614	-0.209	-0.209	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.005	13.634	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.028	-0.023	14.015	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	0.012	8.041	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.056	-0.019	13.429	0.093	0.093	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.008	14.243	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.023	16.048	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.037	-0.008	10.945	0.024	0.024	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.013	10.598	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.668	-0.766	6.054	-0.454	-0.454	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.866	0.936	6.848	-0.292	-0.292	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.014	0.005	4.157	1.838	2.223	0.000	-0.021	-0.363	0.000
190	A	190	THR	0	-0.014	-0.019	7.315	-0.390	-0.390	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.008	-0.003	10.948	0.079	0.079	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.024	0.015	9.459	-0.316	-0.316	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.015	0.014	13.038	0.036	0.036	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.029	14.888	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.009	16.564	0.025	0.025	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.013	19.605	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.802	-0.876	18.876	0.170	0.170	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.040	-0.043	20.814	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.008	22.883	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.003	21.114	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.027	25.655	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.010	28.038	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.011	-0.017	23.505	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.020	27.487	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.006	29.230	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.019	29.201	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.018	28.182	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.007	30.286	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.033	33.767	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.018	31.380	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.001	33.359	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.014	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	0.004	35.513	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.091	-0.059	33.899	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.008	36.959	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.823	-0.897	35.304	0.173	0.173	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.853	0.896	38.019	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.016	36.180	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.003	36.512	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.005	40.084	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.013	42.219	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.950	44.869	-0.086	-0.086	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.012	44.564	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	-0.008	44.552	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.043	40.664	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.038	0.025	43.253	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.039	37.599	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	0.007	39.162	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.799	-0.864	40.487	0.083	0.083	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.051	0.022	33.885	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.024	0.005	35.440	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	0.001	35.904	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.013	36.192	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.001	32.482	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.024	0.009	32.063	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.854	0.948	32.148	-0.120	-0.120	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.055	-0.058	31.460	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.055	-0.016	26.838	0.018	0.018	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.044	0.014	27.110	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.896	25.819	0.077	0.077	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	-0.006	28.709	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.005	31.477	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.046	0.002	32.945	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.034	35.345	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.848	-0.914	33.641	0.037	0.037	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	0.001	29.418	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.014	-0.010	33.505	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.906	36.979	0.052	0.052	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.071	-0.036	30.749	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.011	32.378	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.033	35.436	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.021	36.314	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.018	32.566	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.025	37.287	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.014	40.240	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.015	37.695	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.057	-0.054	38.870	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.016	41.897	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	0.000	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.057	41.480	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.022	37.217	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.012	39.334	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.747	-0.830	41.521	0.080	0.080	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.012	36.600	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.037	37.263	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.035	0.034	38.334	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.016	-0.007	38.959	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.003	32.389	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.928	36.148	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.843	-0.907	38.143	0.108	0.108	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.002	34.736	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.005	31.734	0.007	0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.021	-0.001	35.180	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.062	-0.033	38.449	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.017	35.263	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.017	31.824	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.014	36.161	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.036	0.021	35.929	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.863	0.955	36.721	-0.144	-0.144	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.003	32.292	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	0.001	32.332	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.002	30.358	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.001	29.570	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	-0.025	26.307	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.004	28.668	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.035	-0.009	24.251	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.017	28.523	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.774	-0.829	23.667	0.282	0.282	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.812	22.528	0.174	0.174	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.787	-0.879	17.841	0.224	0.224	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.013	21.967	0.019	0.019	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.054	0.033	23.554	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.001	26.166	0.008	0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.014	27.240	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.804	23.662	0.179	0.179	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.002	26.815	0.009	0.009	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.066	0.032	29.860	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.893	0.966	24.294	-0.169	-0.169	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.023	26.263	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.039	29.858	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.063	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.024	-0.002	32.060	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.036	30.110	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.912	-0.951	28.806	0.165	0.165	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.016	-0.039	22.179	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	522	HOH	0	-0.034	-0.029	21.446	0.013	0.013	0.000	0.000	0.000	0.000
308	A	528	HOH	0	-0.016	-0.005	36.178	0.000	0.000	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.006	-0.028	10.491	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	550	HOH	0	-0.047	-0.036	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	551	HOH	0	-0.060	-0.049	16.002	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	561	HOH	0	-0.040	-0.048	15.603	0.003	0.003	0.000	0.000	0.000	0.000
313	A	569	HOH	0	0.030	0.009	17.687	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	574	HOH	0	0.019	-0.007	20.068	0.007	0.007	0.000	0.000	0.000	0.000
315	A	575	HOH	0	-0.026	-0.026	19.363	0.026	0.026	0.000	0.000	0.000	0.000
316	A	578	HOH	0	-0.057	-0.051	21.217	0.006	0.006	0.000	0.000	0.000	0.000
317	A	579	HOH	0	-0.025	-0.030	45.897	0.000	0.000	0.000	0.000	0.000	0.000
318	A	584	HOH	0	-0.026	-0.038	17.398	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	589	HOH	0	-0.067	-0.064	42.061	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	591	HOH	0	-0.017	-0.020	16.946	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	597	HOH	0	-0.002	-0.009	22.415	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	599	HOH	0	-0.021	-0.033	22.116	0.008	0.008	0.000	0.000	0.000	0.000
323	A	600	HOH	0	-0.027	-0.024	21.246	0.012	0.012	0.000	0.000	0.000	0.000
324	A	601	HOH	0	-0.009	-0.016	17.240	0.013	0.013	0.000	0.000	0.000	0.000
325	A	605	HOH	0	-0.002	-0.016	15.173	-0.056	-0.056	0.000	0.000	0.000	0.000
326	A	611	HOH	0	-0.026	-0.014	39.859	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	616	HOH	0	-0.017	-0.026	12.143	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	617	HOH	0	-0.018	-0.014	12.436	0.034	0.034	0.000	0.000	0.000	0.000
329	A	619	HOH	0	-0.018	-0.014	14.836	0.014	0.014	0.000	0.000	0.000	0.000
330	A	625	HOH	0	-0.027	-0.024	26.310	0.006	0.006	0.000	0.000	0.000	0.000
331	A	628	HOH	0	-0.001	0.009	17.497	0.030	0.030	0.000	0.000	0.000	0.000
332	A	631	HOH	0	-0.028	-0.027	7.159	-0.065	-0.065	0.000	0.000	0.000	0.000
333	A	635	HOH	0	-0.004	-0.012	19.174	0.005	0.005	0.000	0.000	0.000	0.000
334	A	638	HOH	0	-0.003	-0.008	27.308	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	640	HOH	0	-0.025	-0.048	26.153	0.004	0.004	0.000	0.000	0.000	0.000
336	A	651	HOH	0	0.001	-0.004	12.891	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	655	HOH	0	-0.016	-0.012	24.583	0.000	0.000	0.000	0.000	0.000	0.000
338	A	657	HOH	0	0.023	0.001	13.910	0.007	0.007	0.000	0.000	0.000	0.000
339	A	665	HOH	0	0.002	-0.035	10.544	0.031	0.031	0.000	0.000	0.000	0.000
340	A	666	HOH	0	-0.017	-0.015	45.908	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	668	HOH	0	-0.023	-0.022	20.260	0.004	0.004	0.000	0.000	0.000	0.000
342	A	677	HOH	0	0.054	0.041	23.271	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	704	HOH	0	-0.005	-0.018	43.269	0.002	0.002	0.000	0.000	0.000	0.000
344	A	717	HOH	0	0.032	0.019	42.725	0.002	0.002	0.000	0.000	0.000	0.000
345	A	721	HOH	0	0.006	-0.008	29.933	0.003	0.003	0.000	0.000	0.000	0.000
346	A	724	HOH	0	-0.009	-0.011	19.724	0.000	0.000	0.000	0.000	0.000	0.000
347	A	725	HOH	0	-0.033	-0.031	38.040	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	801	HOH	0	-0.030	-0.025	21.214	0.010	0.010	0.000	0.000	0.000	0.000
349	A	819	HOH	0	0.024	0.015	26.479	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4D )