FMO DATABASE

FMODB ID: 9Y9N2

Calculation Name: 5RGN-A-Xray146

Preferred Name:

Target Type:

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

ligand 3-letter code: U1A

PDB ID: 5RGN

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	357
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4550642.191116
FMO2-HF: Nuclear repulsion	4424320.43393
FMO2-HF: Total energy	-126321.757186
FMO2-MP2: Total energy	-126676.207594

3D Structure

Snapshot

Ligand structure

U1A

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.
-32.4806	-24.1921	31.6488	-8.7833	-31.1540	-0.0023

Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1A )

Summations of interaction energy for fragment #305(A:404:U1A )

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.
-32.405	-24.117	31.65	-8.784	-31.154	0.002

Interaction energy analysis for fragmet #305(A:404:U1A )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.118 / q_NPA : -0.141

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	0.863	0.915	37.589	0.022	0.022	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.045	0.040	34.681	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.059	0.015	29.325	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.945	0.963	26.457	0.037	0.037	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.921	0.971	21.717	0.168	0.168	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.008	23.725	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.019	19.944	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.012	21.503	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.033	0.014	21.426	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.016	17.732	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.000	0.020	19.058	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.938	0.960	20.609	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.065	0.052	15.184	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.795	-0.892	16.055	0.508	0.508	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.062	-0.018	16.601	0.072	0.072	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.019	16.557	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.009	10.371	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	11.593	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	0.008	7.883	0.200	0.200	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.006	-0.006	7.598	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.014	6.580	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.004	6.835	-0.397	-0.397	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.010	7.342	0.697	0.697	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	-0.018	6.009	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.031	0.041	2.354	0.741	3.081	3.445	-1.440	-4.344	0.007
26	A	26	THR	0	-0.027	-0.016	2.989	-3.893	-3.054	0.035	-0.154	-0.721	0.000
27	A	27	LEU	0	-0.046	-0.023	2.060	-7.161	-3.858	4.175	-2.505	-4.973	-0.020
28	A	28	ASN	0	-0.043	-0.023	3.693	-2.277	-1.960	0.014	-0.061	-0.269	0.000
29	A	29	GLY	0	0.014	0.005	7.163	-0.348	-0.348	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.003	10.199	0.081	0.081	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.017	13.554	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.001	16.546	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.737	-0.850	19.870	0.171	0.171	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.908	-0.944	21.396	0.267	0.267	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	-0.002	17.284	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.013	12.459	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.007	0.012	13.508	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.001	8.127	0.258	0.258	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.059	0.039	5.855	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.801	0.877	7.440	1.028	1.028	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.019	-0.018	2.449	-1.306	0.981	1.649	-0.975	-2.961	-0.001
42	A	42	VAL	0	-0.039	-0.021	4.271	0.054	0.329	-0.001	-0.023	-0.251	0.000
43	A	43	ILE	0	-0.047	-0.039	5.341	1.076	1.154	-0.001	-0.002	-0.075	0.000
44	A	44	CYS	0	-0.081	-0.022	5.665	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.039	0.028	5.037	1.734	1.926	-0.001	-0.005	-0.186	0.000
46	A	46	SER	0	0.019	-0.020	3.541	-1.198	-0.439	0.014	-0.183	-0.591	0.000
47	A	47	GLU	-1	-0.920	-0.956	4.726	-0.817	-0.788	-0.001	-0.015	-0.013	0.000
48	A	48	ASP	-1	-0.797	-0.902	7.796	0.964	0.964	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.006	4.484	-0.748	-0.520	-0.001	-0.009	-0.218	0.000
50	A	50	LEU	0	0.014	0.041	7.878	-0.556	-0.556	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.087	-0.030	11.037	-0.182	-0.182	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.053	0.062	9.525	0.150	0.150	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.009	12.262	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.031	8.254	0.148	0.148	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.900	-0.964	13.414	0.093	0.093	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.903	-0.944	16.857	0.155	0.155	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.052	10.628	0.061	0.061	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.008	13.313	0.154	0.154	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.021	15.104	0.060	0.060	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.869	0.941	15.771	-0.402	-0.402	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.958	11.365	-1.341	-1.341	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.039	0.005	15.818	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.016	16.162	0.072	0.072	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.077	0.080	16.351	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.053	-0.020	13.433	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.011	10.417	0.196	0.196	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	0.000	11.429	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.015	11.090	0.129	0.129	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.035	0.047	12.511	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.035	13.252	0.094	0.094	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.001	0.002	15.980	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.020	15.864	0.121	0.121	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.039	-0.015	18.151	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.031	-0.020	14.282	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.019	-0.013	16.291	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.951	0.981	17.759	-0.375	-0.375	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.043	0.031	15.147	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.027	18.548	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.010	19.617	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.014	0.019	15.506	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	-0.002	16.836	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.037	14.023	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.027	15.817	0.045	0.045	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.020	15.808	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.014	0.007	11.041	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.026	10.660	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.009	9.895	0.061	0.061	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.913	0.971	13.040	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.013	11.348	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.943	0.994	15.820	-0.223	-0.223	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	0.006	17.307	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.905	-0.964	20.003	0.351	0.351	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.017	22.224	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.004	21.978	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	-0.028	19.294	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.012	22.000	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.953	20.937	-0.456	-0.456	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	-0.009	22.110	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.064	-0.009	21.437	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.931	24.395	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.034	-0.041	21.800	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.964	23.358	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.027	0.025	18.682	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.012	20.678	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.899	17.602	0.455	0.455	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.022	18.126	0.029	0.029	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.015	21.392	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.008	21.430	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	-0.004	22.142	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.024	-0.010	22.500	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.032	20.656	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.013	14.021	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.026	17.887	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.005	0.013	11.109	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.012	13.177	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.040	9.657	0.160	0.160	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	0.013	8.473	-0.422	-0.422	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.021	-0.025	5.739	1.288	1.288	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.062	-0.045	6.580	-0.756	-0.756	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.060	0.032	8.211	-0.397	-0.397	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.044	-0.015	10.234	-0.378	-0.378	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.020	11.187	0.226	0.226	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.077	-0.033	11.019	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.003	13.351	-0.159	-0.159	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.014	14.155	0.088	0.088	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.018	-0.008	10.661	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.014	-0.001	16.808	0.042	0.042	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.007	14.740	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.001	0.000	17.440	0.043	0.043	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.027	15.212	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.761	0.875	17.343	0.478	0.478	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.042	0.015	19.690	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.032	0.018	18.529	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.014	-0.032	17.403	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.044	-0.028	14.109	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.008	10.943	0.148	0.148	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.902	0.931	12.923	0.386	0.386	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.023	0.014	10.997	0.127	0.127	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.034	10.674	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.058	0.011	5.206	0.250	0.250	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.048	5.926	-0.783	-0.783	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.010	-0.031	2.362	-6.036	-2.379	9.268	-3.415	-9.510	-0.017
143	A	143	GLY	0	0.041	0.018	1.905	-4.757	-9.449	11.980	-3.163	-4.125	0.031
144	A	144	SER	0	-0.008	0.000	3.025	-0.715	-3.286	1.059	3.361	-1.849	0.002
146	A	146	GLY	0	0.070	0.016	3.672	1.113	2.045	0.015	-0.031	-0.916	0.000
147	A	147	SER	0	-0.044	-0.020	6.493	-0.405	-0.405	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.002	8.548	-0.518	-0.518	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.026	12.039	0.065	0.065	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.041	14.810	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.004	-0.005	18.446	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.024	-0.019	22.088	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.955	-0.955	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.095	0.038	28.310	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.885	-0.948	28.116	0.098	0.098	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.101	-0.041	26.413	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.010	19.677	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	0.004	22.280	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.073	0.022	16.223	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.018	0.008	16.792	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.019	8.787	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.003	0.033	8.800	0.156	0.156	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.033	4.207	-0.390	-0.178	-0.001	-0.039	-0.172	0.000
164	A	164	HIS	0	-0.026	-0.010	5.434	-0.501	-0.501	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.008	-0.010	4.109	-3.448	-3.345	0.002	-0.125	0.020	0.000
166	A	166	GLU	-1	-0.899	-0.942	5.616	-1.158	-1.158	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.008	7.414	-0.218	-0.218	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.044	0.015	10.883	0.036	0.036	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.006	12.777	0.048	0.048	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.014	10.836	0.164	0.164	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.001	11.760	0.154	0.154	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.008	0.001	7.306	-0.178	-0.178	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.024	0.012	8.936	0.345	0.345	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.009	8.521	-0.621	-0.621	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.018	0.002	10.341	0.072	0.072	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.774	-0.875	12.966	-0.319	-0.319	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.044	14.316	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.948	-0.956	16.180	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.026	0.001	13.925	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.005	14.639	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.005	9.061	0.025	0.025	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.108	-0.048	14.490	0.158	0.158	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.012	15.430	-0.123	-0.123	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.031	-0.020	17.141	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.001	12.265	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.020	0.001	12.704	0.130	0.130	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.693	-0.820	7.994	-1.674	-1.674	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.866	0.897	9.203	1.021	1.021	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.015	-0.025	7.290	-0.249	-0.249	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.026	-0.022	9.648	0.376	0.376	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	-0.001	13.233	-0.168	-0.168	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.019	11.044	0.262	0.262	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.003	14.849	-0.106	-0.106	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.004	16.450	0.037	0.037	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.013	18.019	0.046	0.046	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.017	-0.010	21.121	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.887	19.757	-0.532	-0.532	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.042	-0.048	22.361	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.004	0.000	24.368	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.031	0.002	22.562	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.031	-0.009	27.068	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.008	29.442	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.004	25.017	0.031	0.031	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.028	28.960	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.009	30.721	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.027	30.903	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.008	29.688	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.004	-0.004	31.897	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.023	-0.043	35.292	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.015	33.071	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.006	0.008	35.005	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.006	0.007	36.339	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.030	37.291	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.092	-0.062	35.502	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.054	-0.019	38.614	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.809	-0.886	36.520	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.922	0.935	39.599	0.059	0.059	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.057	-0.028	37.423	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.015	38.029	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.007	41.492	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.020	0.023	43.585	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.954	46.212	0.077	0.077	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	0.009	45.967	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.023	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.020	42.073	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.043	44.940	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.020	38.913	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.076	-0.042	40.659	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.795	-0.885	41.948	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.013	0.005	35.424	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.032	0.003	36.735	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	-0.002	37.442	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.005	-0.004	37.507	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.011	33.929	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.010	33.499	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.879	0.956	33.739	0.184	0.184	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.004	-0.011	32.906	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.057	-0.014	28.157	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.018	0.036	28.541	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.897	27.331	-0.314	-0.314	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	-0.013	30.210	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.007	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.008	34.371	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.042	-0.006	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.827	-0.903	34.970	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.021	-0.008	30.576	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.022	35.026	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.920	38.352	-0.092	-0.092	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.024	32.304	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.060	-0.027	33.852	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.029	37.026	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.010	38.017	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.027	34.347	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.027	-0.008	39.042	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.036	-0.020	41.896	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.023	39.715	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.079	-0.057	40.355	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.021	43.541	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	-0.001	42.504	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.032	42.993	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.043	0.013	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.031	-0.020	40.770	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.759	-0.863	43.045	-0.092	-0.092	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.011	0.019	38.115	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.026	38.644	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.036	0.033	39.728	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.006	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.006	33.791	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.865	0.920	37.408	0.121	0.121	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.844	-0.923	39.521	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.047	-0.018	36.091	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.072	-0.028	33.229	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.029	36.478	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.027	-0.009	39.669	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.000	0.017	36.400	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.007	33.019	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.048	-0.032	37.287	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.009	36.931	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.908	0.977	37.823	0.123	0.123	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.024	-0.017	33.850	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.009	33.767	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.006	31.936	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.006	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.018	-0.010	28.677	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.015	29.922	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.014	25.405	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	-0.002	29.716	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.756	-0.804	25.042	-0.229	-0.229	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.841	23.896	-0.293	-0.293	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.915	19.448	-0.348	-0.348	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.053	-0.021	23.604	0.024	0.024	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.037	25.314	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.066	0.012	27.874	0.014	0.014	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.013	-0.007	29.104	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.846	25.307	-0.087	-0.087	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.008	28.617	0.013	0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.011	31.634	0.009	0.009	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.933	0.972	26.553	0.042	0.042	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.038	-0.003	28.220	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.098	-0.037	31.719	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.024	35.026	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.000	34.055	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.038	32.051	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.928	-0.952	30.395	0.060	0.060	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.072	-0.117	23.641	0.009	0.009	0.000	0.000	0.000	0.000
307	A	511	HOH	0	0.011	0.043	9.807	0.193	0.193	0.000	0.000	0.000	0.000
308	A	517	HOH	0	-0.059	-0.058	46.917	0.000	0.000	0.000	0.000	0.000	0.000
309	A	519	HOH	0	-0.058	-0.058	20.956	0.002	0.002	0.000	0.000	0.000	0.000
310	A	525	HOH	0	-0.035	-0.066	17.424	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	527	HOH	0	-0.038	-0.028	20.278	0.012	0.012	0.000	0.000	0.000	0.000
312	A	530	HOH	0	-0.012	-0.032	29.735	0.005	0.005	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.021	-0.021	47.207	0.000	0.000	0.000	0.000	0.000	0.000
314	A	538	HOH	0	-0.034	-0.042	18.419	0.022	0.022	0.000	0.000	0.000	0.000
315	A	539	HOH	0	-0.040	-0.043	50.952	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	545	HOH	0	-0.001	-0.024	11.338	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	547	HOH	0	-0.046	-0.035	22.758	0.009	0.009	0.000	0.000	0.000	0.000
318	A	549	HOH	0	-0.020	-0.041	27.763	0.000	0.000	0.000	0.000	0.000	0.000
319	A	553	HOH	0	0.028	-0.001	20.481	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	565	HOH	0	-0.044	-0.036	14.808	0.047	0.047	0.000	0.000	0.000	0.000
321	A	569	HOH	0	-0.001	0.011	26.800	0.002	0.002	0.000	0.000	0.000	0.000
322	A	572	HOH	0	-0.006	-0.013	23.518	0.011	0.011	0.000	0.000	0.000	0.000
323	A	575	HOH	0	-0.049	-0.036	26.516	0.001	0.001	0.000	0.000	0.000	0.000
324	A	576	HOH	0	-0.029	-0.036	25.512	0.003	0.003	0.000	0.000	0.000	0.000
325	A	578	HOH	0	-0.059	-0.050	43.259	0.002	0.002	0.000	0.000	0.000	0.000
326	A	582	HOH	0	0.012	0.001	12.072	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	589	HOH	0	-0.019	-0.020	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	604	HOH	0	0.024	0.019	18.444	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	605	HOH	0	-0.019	-0.021	15.883	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	606	HOH	0	-0.029	-0.029	16.802	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	608	HOH	0	0.029	0.014	16.011	0.041	0.041	0.000	0.000	0.000	0.000
332	A	617	HOH	0	-0.041	-0.031	40.779	0.000	0.000	0.000	0.000	0.000	0.000
333	A	620	HOH	0	0.027	0.029	45.221	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	622	HOH	0	-0.035	-0.022	33.060	0.002	0.002	0.000	0.000	0.000	0.000
335	A	629	HOH	0	-0.002	-0.009	13.376	-0.084	-0.084	0.000	0.000	0.000	0.000
336	A	636	HOH	0	-0.026	-0.019	17.119	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	637	HOH	0	-0.006	0.009	22.431	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	645	HOH	0	-0.029	-0.032	7.650	0.021	0.021	0.000	0.000	0.000	0.000
339	A	649	HOH	0	-0.002	-0.001	28.601	0.001	0.001	0.000	0.000	0.000	0.000
340	A	656	HOH	0	-0.016	-0.012	47.424	0.000	0.000	0.000	0.000	0.000	0.000
341	A	662	HOH	0	-0.020	-0.021	9.790	-0.047	-0.047	0.000	0.000	0.000	0.000
342	A	664	HOH	0	0.023	0.012	14.732	0.024	0.024	0.000	0.000	0.000	0.000
343	A	665	HOH	0	-0.014	-0.011	20.133	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	668	HOH	0	0.008	-0.009	24.271	0.001	0.001	0.000	0.000	0.000	0.000
345	A	670	HOH	0	0.030	0.019	27.534	0.006	0.006	0.000	0.000	0.000	0.000
346	A	672	HOH	0	-0.038	-0.022	39.358	0.003	0.003	0.000	0.000	0.000	0.000
347	A	676	HOH	0	-0.043	-0.022	20.175	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	680	HOH	0	0.010	0.004	20.675	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	681	HOH	0	0.026	0.013	15.049	0.030	0.030	0.000	0.000	0.000	0.000
350	A	690	HOH	0	0.040	0.022	44.950	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	695	HOH	0	0.009	0.004	44.285	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	699	HOH	0	-0.009	-0.007	42.687	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	701	HOH	0	0.026	0.010	44.382	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	702	HOH	0	-0.027	-0.025	13.148	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	721	HOH	0	0.021	0.010	30.007	0.002	0.002	0.000	0.000	0.000	0.000
356	A	795	HOH	0	-0.032	-0.038	21.225	0.001	0.001	0.000	0.000	0.000	0.000
357	A	823	HOH	0	0.033	0.014	43.634	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:404:U1A )