FMO DATABASE

FMODB ID: XVKJ1

Calculation Name: 3OMD-A-Xray33

Preferred Name:
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Target Type:
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Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3OMD

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge	OCS=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1776630.278667
FMO2-HF: Nuclear repulsion	1708437.980622
FMO2-HF: Total energy	-68192.298045
FMO2-MP2: Total energy	-68389.254909

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-4:LEU)

Summations of interaction energy for fragment #1(A:-4:LEU)

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.
-6.07	-12.895	21.709	-8.436	-6.446	-0.017

Interaction energy analysis for fragmet #1(A:-4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.005

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].
3	A	-2	PHE	0	0.005	-0.012	2.548	-2.561	0.206	0.867	-0.845	-2.789	0.000
4	A	-1	GLN	0	-0.056	-0.003	4.169	0.023	0.190	0.001	-0.014	-0.153	0.000
5	A	0	GLY	0	0.033	0.005	5.575	0.218	0.218	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.009	0.024	6.821	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	2	ASP	-1	-0.766	-0.853	9.881	0.001	0.001	0.000	0.000	0.000	0.000
8	A	3	LEU	0	0.009	-0.009	11.112	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	4	THR	0	-0.031	-0.017	13.909	0.005	0.005	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.877	0.946	13.510	0.140	0.140	0.000	0.000	0.000	0.000
11	A	6	GLN	0	-0.054	-0.051	12.708	0.008	0.008	0.000	0.000	0.000	0.000
12	A	7	PHE	0	0.040	0.033	16.766	0.014	0.014	0.000	0.000	0.000	0.000
13	A	8	PRO	0	-0.029	0.012	17.363	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	9	ARG	1	0.792	0.855	17.558	0.025	0.025	0.000	0.000	0.000	0.000
15	A	10	SER	0	-0.005	-0.017	21.213	0.015	0.015	0.000	0.000	0.000	0.000
16	A	11	PRO	0	0.005	0.006	24.858	0.003	0.003	0.000	0.000	0.000	0.000
17	A	12	VAL	0	0.021	0.010	26.175	0.005	0.005	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.764	-0.826	23.917	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.873	0.935	25.230	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	15	LEU	0	0.019	0.011	21.365	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	16	GLY	0	0.058	0.028	25.546	0.007	0.007	0.000	0.000	0.000	0.000
22	A	17	GLY	0	0.015	0.018	27.887	0.004	0.004	0.000	0.000	0.000	0.000
23	A	18	MET	0	-0.006	0.006	26.601	0.001	0.001	0.000	0.000	0.000	0.000
24	A	19	ASH	0	0.002	-0.049	27.216	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	20	HIS	0	0.013	0.026	22.054	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	21	LEU	0	-0.004	0.000	21.088	0.007	0.007	0.000	0.000	0.000	0.000
27	A	22	LYS	1	0.802	0.870	20.212	0.026	0.026	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.812	0.893	19.003	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	24	VAL	0	-0.005	-0.017	18.228	0.008	0.008	0.000	0.000	0.000	0.000
30	A	25	ILE	0	-0.006	-0.005	15.434	0.031	0.031	0.000	0.000	0.000	0.000
31	A	26	ASP	-1	-0.744	-0.848	14.389	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	27	LYS	1	0.842	0.915	13.376	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	28	ALA	0	-0.009	0.001	13.131	0.049	0.049	0.000	0.000	0.000	0.000
34	A	29	ARG	1	0.773	0.861	9.987	0.105	0.105	0.000	0.000	0.000	0.000
35	A	30	ALA	0	0.029	0.014	8.512	0.047	0.047	0.000	0.000	0.000	0.000
36	A	31	HIS	0	-0.015	-0.020	9.174	0.065	0.065	0.000	0.000	0.000	0.000
37	A	32	VAL	0	-0.053	-0.024	5.858	0.164	0.164	0.000	0.000	0.000	0.000
38	A	33	ALA	0	-0.053	-0.035	4.574	0.418	0.480	-0.001	-0.005	-0.055	0.000
39	A	34	GLY	0	-0.001	0.027	5.565	0.096	0.096	0.000	0.000	0.000	0.000
40	A	35	THR	0	-0.086	-0.058	7.456	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	36	LEU	0	0.009	0.000	9.980	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	37	GLY	0	0.008	0.001	13.286	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	38	GLU	-1	-0.905	-0.955	15.771	0.054	0.054	0.000	0.000	0.000	0.000
44	A	39	TYR	0	-0.083	-0.057	16.586	0.000	0.000	0.000	0.000	0.000	0.000
45	A	40	THR	0	0.009	-0.006	17.197	0.028	0.028	0.000	0.000	0.000	0.000
46	A	41	TYR	0	-0.080	-0.061	15.020	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	42	ASN	0	0.009	0.000	17.041	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	43	OCS	-1	-0.814	-0.874	19.965	0.105	0.105	0.000	0.000	0.000	0.000
49	A	44	PRO	0	0.052	0.009	22.409	0.000	0.000	0.000	0.000	0.000	0.000
50	A	45	LEU	0	0.039	0.018	24.512	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	46	ASP	-1	-0.737	-0.844	19.372	0.139	0.139	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.091	-0.039	22.792	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	48	ALA	0	0.024	0.024	24.847	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	49	PHE	0	0.027	0.015	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	50	PHE	0	-0.013	-0.028	18.620	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	51	SER	0	0.019	0.033	24.726	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	52	PHE	0	-0.014	0.006	28.093	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	53	PHE	0	-0.012	-0.009	26.638	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	54	GLY	0	0.029	0.043	28.075	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	55	LEU	0	-0.060	-0.032	22.504	0.006	0.006	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.742	-0.870	20.257	0.264	0.264	0.000	0.000	0.000	0.000
62	A	57	HIS	0	0.063	0.028	18.060	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	58	GLU	-1	-0.879	-0.909	16.212	0.393	0.393	0.000	0.000	0.000	0.000
64	A	59	LYS	1	0.950	0.965	15.753	-0.167	-0.167	0.000	0.000	0.000	0.000
65	A	60	PHE	0	0.001	0.004	16.682	0.003	0.003	0.000	0.000	0.000	0.000
66	A	61	ALA	0	0.017	0.011	12.366	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	62	GLU	-1	-0.797	-0.901	12.046	0.851	0.851	0.000	0.000	0.000	0.000
68	A	63	ALA	0	-0.047	-0.002	13.141	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	64	VAL	0	0.077	-0.002	11.535	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	65	LYS	1	0.875	0.966	8.195	-1.454	-1.454	0.000	0.000	0.000	0.000
71	A	66	SER	0	-0.031	-0.030	9.338	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	67	ARG	1	0.813	0.920	11.868	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	68	PRO	0	0.007	0.001	10.910	0.010	0.010	0.000	0.000	0.000	0.000
74	A	69	GLN	0	0.043	0.036	12.679	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.696	-0.823	16.200	0.004	0.004	0.000	0.000	0.000	0.000
76	A	71	GLN	0	0.013	0.015	18.848	0.021	0.021	0.000	0.000	0.000	0.000
77	A	72	ASP	-1	-0.722	-0.756	17.325	0.002	0.002	0.000	0.000	0.000	0.000
78	A	73	MET	0	-0.020	0.022	16.155	0.030	0.030	0.000	0.000	0.000	0.000
79	A	74	LEU	0	-0.018	0.007	18.951	0.014	0.014	0.000	0.000	0.000	0.000
80	A	75	ALA	0	0.027	0.014	22.163	0.007	0.007	0.000	0.000	0.000	0.000
81	A	76	TRP	0	0.037	0.017	19.696	0.004	0.004	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.063	0.030	21.693	0.009	0.009	0.000	0.000	0.000	0.000
83	A	78	HIS	0	-0.034	-0.012	23.844	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	79	SER	0	-0.081	-0.053	23.924	0.003	0.003	0.000	0.000	0.000	0.000
85	A	80	GLN	0	-0.047	-0.017	22.761	0.014	0.014	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.009	-0.007	26.169	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	82	PRO	0	0.027	0.022	28.658	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	83	ARG	1	0.853	0.942	31.677	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	84	SER	0	0.023	-0.004	28.446	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	85	LYS	1	0.911	0.957	29.967	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	86	ASN	0	0.014	0.035	32.427	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	87	PRO	0	0.078	0.034	34.739	0.002	0.002	0.000	0.000	0.000	0.000
93	A	88	LYS	1	1.010	1.001	35.800	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	89	GLU	-1	-0.720	-0.815	34.769	0.048	0.048	0.000	0.000	0.000	0.000
95	A	90	VAL	0	-0.026	0.001	30.922	0.003	0.003	0.000	0.000	0.000	0.000
96	A	91	GLU	-1	-0.856	-0.888	33.123	0.023	0.023	0.000	0.000	0.000	0.000
97	A	92	SER	0	-0.024	-0.004	35.782	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	93	PHE	0	0.038	0.018	27.710	0.001	0.001	0.000	0.000	0.000	0.000
99	A	94	ASN	0	0.015	-0.003	31.016	0.004	0.004	0.000	0.000	0.000	0.000
100	A	95	ARG	1	0.888	0.944	33.018	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	96	GLU	-1	-0.750	-0.828	34.641	0.052	0.052	0.000	0.000	0.000	0.000
102	A	97	TYR	0	-0.059	-0.059	25.563	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	98	GLU	-1	-0.763	-0.836	32.225	0.022	0.022	0.000	0.000	0.000	0.000
104	A	99	SER	0	-0.046	-0.004	33.828	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	100	ARG	1	0.972	1.006	31.150	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	101	SER	0	0.072	0.019	34.536	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	102	PRO	0	-0.041	-0.012	35.595	0.004	0.004	0.000	0.000	0.000	0.000
108	A	103	ASP	-1	-0.887	-0.918	35.800	0.053	0.053	0.000	0.000	0.000	0.000
109	A	104	SER	0	0.052	0.010	38.062	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	105	PRO	0	0.045	0.013	39.760	0.000	0.000	0.000	0.000	0.000	0.000
111	A	106	GLU	-1	-0.776	-0.832	37.287	0.047	0.047	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.896	0.935	33.215	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	108	TRP	0	-0.012	-0.014	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	109	ASP	-1	-0.745	-0.845	38.844	0.026	0.026	0.000	0.000	0.000	0.000
115	A	110	TYR	0	0.032	0.023	29.194	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	111	PHE	0	-0.011	-0.010	33.783	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	112	ARG	1	0.828	0.902	35.179	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	113	SER	0	0.012	0.026	35.804	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.041	0.032	30.401	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	115	ARG	1	0.846	0.922	33.420	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	116	ASP	-1	-0.825	-0.921	35.161	0.009	0.009	0.000	0.000	0.000	0.000
122	A	117	SER	0	-0.088	-0.048	33.054	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	118	LEU	0	-0.032	0.000	29.489	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	119	ALA	0	-0.007	-0.027	33.573	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	120	PRO	0	0.028	0.022	36.626	0.001	0.001	0.000	0.000	0.000	0.000
126	A	121	GLY	0	-0.051	-0.010	39.841	0.001	0.001	0.000	0.000	0.000	0.000
127	A	122	ARG	1	0.768	0.854	36.722	0.000	0.000	0.000	0.000	0.000	0.000
128	A	123	THR	0	0.032	0.016	39.520	0.002	0.002	0.000	0.000	0.000	0.000
129	A	124	ASP	-1	-0.811	-0.887	40.198	0.006	0.006	0.000	0.000	0.000	0.000
130	A	125	ILE	0	-0.020	0.013	34.688	0.001	0.001	0.000	0.000	0.000	0.000
131	A	126	THR	0	-0.008	-0.004	37.866	0.002	0.002	0.000	0.000	0.000	0.000
132	A	127	THR	0	0.001	0.000	34.582	0.002	0.002	0.000	0.000	0.000	0.000
133	A	128	TRP	0	0.053	0.008	30.108	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	129	VAL	0	0.005	-0.008	28.567	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	130	LYS	1	0.896	0.961	29.681	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	131	LEU	0	0.036	0.024	30.604	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	132	LEU	0	0.001	0.000	24.769	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	133	ASP	-1	-0.724	-0.840	26.925	0.000	0.000	0.000	0.000	0.000	0.000
139	A	134	LEU	0	-0.063	-0.014	28.409	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	135	GLU	-1	-0.766	-0.880	25.629	0.016	0.016	0.000	0.000	0.000	0.000
141	A	136	GLU	-1	-0.757	-0.810	22.472	0.013	0.013	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.898	0.954	25.369	0.025	0.025	0.000	0.000	0.000	0.000
143	A	138	ARG	1	0.814	0.902	22.347	0.006	0.006	0.000	0.000	0.000	0.000
144	A	139	PRO	0	-0.002	-0.002	28.912	0.003	0.003	0.000	0.000	0.000	0.000
145	A	140	VAL	-1	-0.740	-0.763	31.764	0.000	0.000	0.000	0.000	0.000	0.000
146	A	142	HOH	0	-0.023	-0.029	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	HOH	0	-0.023	-0.013	23.849	0.004	0.004	0.000	0.000	0.000	0.000
148	A	146	HOH	0	-0.008	-0.007	32.453	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	HOH	0	-0.025	-0.020	24.787	0.003	0.003	0.000	0.000	0.000	0.000
150	A	148	HOH	0	-0.070	-0.041	24.449	0.002	0.002	0.000	0.000	0.000	0.000
151	A	149	HOH	0	-0.072	-0.057	36.218	0.001	0.001	0.000	0.000	0.000	0.000
152	A	150	HOH	0	-0.004	-0.010	23.669	0.002	0.002	0.000	0.000	0.000	0.000
153	A	151	HOH	0	-0.041	-0.031	34.834	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	HOH	0	-0.039	-0.028	37.491	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	HOH	0	-0.035	-0.026	31.033	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	HOH	0	-0.039	-0.029	28.024	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	HOH	0	0.028	0.021	32.474	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	HOH	0	0.021	0.007	20.619	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	HOH	0	-0.030	-0.018	16.902	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	HOH	0	0.013	0.009	28.323	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	HOH	0	-0.006	-0.006	35.016	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	HOH	0	-0.019	-0.020	37.984	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	HOH	0	-0.012	-0.012	15.306	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	HOH	0	-0.051	-0.031	39.470	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	HOH	0	-0.026	-0.025	31.576	0.001	0.001	0.000	0.000	0.000	0.000
166	A	172	HOH	0	-0.052	-0.068	20.923	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	HOH	0	0.021	0.019	28.852	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	174	HOH	0	0.001	-0.008	30.790	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	175	HOH	0	-0.034	-0.027	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	HOH	0	-0.043	-0.026	39.951	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	HOH	0	-0.009	-0.006	38.072	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	HOH	0	0.000	-0.011	22.532	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	HOH	0	0.027	0.018	21.150	0.004	0.004	0.000	0.000	0.000	0.000
174	A	183	HOH	0	0.007	0.000	1.616	-4.148	-13.969	20.842	-7.572	-3.449	-0.017
175	A	184	HOH	0	-0.022	-0.012	10.150	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	185	HOH	0	-0.038	-0.024	25.520	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	HOH	0	-0.005	0.009	21.059	0.006	0.006	0.000	0.000	0.000	0.000
178	A	187	HOH	0	-0.028	-0.028	21.339	0.003	0.003	0.000	0.000	0.000	0.000
179	A	188	HOH	0	-0.047	-0.037	39.731	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	HOH	0	0.019	0.013	37.696	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	HOH	0	-0.017	-0.009	23.089	0.006	0.006	0.000	0.000	0.000	0.000
182	A	195	HOH	0	-0.054	-0.034	38.816	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	HOH	0	0.014	0.009	17.901	0.007	0.007	0.000	0.000	0.000	0.000
184	A	197	HOH	0	0.033	0.020	17.066	0.009	0.009	0.000	0.000	0.000	0.000
185	A	198	HOH	0	0.015	0.002	14.315	0.006	0.006	0.000	0.000	0.000	0.000
186	A	199	HOH	0	-0.049	-0.043	23.531	0.003	0.003	0.000	0.000	0.000	0.000
187	A	200	HOH	0	-0.067	-0.040	33.006	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	203	HOH	0	-0.017	-0.002	13.144	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	208	HOH	0	0.016	0.017	24.268	0.001	0.001	0.000	0.000	0.000	0.000
190	A	209	HOH	0	-0.021	-0.028	37.532	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	HOH	0	-0.008	-0.004	19.904	0.007	0.007	0.000	0.000	0.000	0.000
192	A	212	HOH	0	-0.043	-0.024	36.167	0.001	0.001	0.000	0.000	0.000	0.000
193	A	214	HOH	0	-0.043	-0.026	36.756	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	HOH	0	-0.030	-0.018	13.442	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	217	HOH	0	0.014	0.016	41.971	0.000	0.000	0.000	0.000	0.000	0.000
196	A	218	HOH	0	-0.009	-0.008	34.426	0.000	0.000	0.000	0.000	0.000	0.000
197	A	222	HOH	0	0.008	0.010	28.946	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	223	HOH	0	0.044	0.047	11.689	0.007	0.007	0.000	0.000	0.000	0.000
199	A	224	HOH	0	-0.049	-0.026	26.302	0.004	0.004	0.000	0.000	0.000	0.000
200	A	225	HOH	0	-0.025	-0.026	28.290	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	226	HOH	0	-0.027	-0.022	40.828	0.001	0.001	0.000	0.000	0.000	0.000
202	A	228	HOH	0	-0.056	-0.047	35.884	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	HOH	0	0.037	0.019	16.180	0.003	0.003	0.000	0.000	0.000	0.000
204	A	231	HOH	0	-0.028	-0.016	18.117	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	232	HOH	0	-0.031	-0.030	16.393	0.003	0.003	0.000	0.000	0.000	0.000
206	A	233	HOH	0	-0.023	-0.011	43.370	0.001	0.001	0.000	0.000	0.000	0.000
207	A	234	HOH	0	-0.021	-0.023	29.293	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	235	HOH	0	0.027	0.015	29.482	0.001	0.001	0.000	0.000	0.000	0.000
209	A	236	HOH	0	-0.046	-0.022	27.810	0.000	0.000	0.000	0.000	0.000	0.000
210	A	238	HOH	0	-0.053	-0.032	12.363	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	240	HOH	0	-0.039	-0.037	39.666	0.000	0.000	0.000	0.000	0.000	0.000
212	A	242	HOH	0	-0.071	-0.050	39.122	0.000	0.000	0.000	0.000	0.000	0.000
213	A	243	HOH	0	-0.021	-0.007	29.086	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	245	HOH	0	-0.039	-0.041	29.649	0.001	0.001	0.000	0.000	0.000	0.000
215	A	247	HOH	0	0.038	0.030	45.313	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	HOH	0	-0.008	-0.007	6.802	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	250	HOH	0	-0.022	-0.018	19.856	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	251	HOH	0	0.033	0.030	36.970	0.000	0.000	0.000	0.000	0.000	0.000
219	A	252	HOH	0	0.029	0.015	13.753	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	254	HOH	0	-0.038	-0.027	24.458	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	255	HOH	0	-0.017	-0.017	27.306	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	258	HOH	0	-0.046	-0.023	27.012	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	260	HOH	0	0.004	-0.003	25.621	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	261	HOH	0	-0.007	-0.006	15.584	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	264	HOH	0	-0.031	-0.022	16.972	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	265	HOH	0	-0.036	-0.016	43.065	0.000	0.000	0.000	0.000	0.000	0.000
227	A	266	HOH	0	-0.027	-0.027	41.698	0.000	0.000	0.000	0.000	0.000	0.000
228	A	268	HOH	0	-0.007	-0.015	6.633	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	269	HOH	0	-0.032	-0.023	30.483	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	270	HOH	0	-0.012	-0.011	11.608	0.024	0.024	0.000	0.000	0.000	0.000
231	A	271	HOH	0	-0.041	-0.030	36.154	0.000	0.000	0.000	0.000	0.000	0.000
232	A	272	HOH	0	-0.030	-0.028	23.512	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	273	HOH	0	-0.035	-0.038	21.817	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	280	HOH	0	0.013	0.012	13.735	0.037	0.037	0.000	0.000	0.000	0.000
235	A	285	HOH	0	-0.044	-0.043	30.334	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	289	HOH	0	-0.037	-0.023	15.989	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	299	HOH	0	-0.039	-0.040	11.385	0.072	0.072	0.000	0.000	0.000	0.000
238	A	304	HOH	0	-0.025	-0.034	39.865	0.001	0.001	0.000	0.000	0.000	0.000
239	A	305	HOH	0	-0.022	-0.024	28.900	0.002	0.002	0.000	0.000	0.000	0.000
240	A	306	HOH	0	0.015	0.014	9.619	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	309	HOH	0	-0.014	-0.009	40.317	0.001	0.001	0.000	0.000	0.000	0.000
242	A	316	HOH	0	0.037	0.013	36.681	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	323	HOH	0	-0.050	-0.044	43.342	0.000	0.000	0.000	0.000	0.000	0.000
244	A	324	HOH	0	-0.026	-0.020	18.959	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	326	HOH	0	-0.003	0.000	23.828	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	331	HOH	0	-0.052	-0.031	20.221	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	335	HOH	0	-0.067	-0.116	36.509	0.001	0.001	0.000	0.000	0.000	0.000
248	A	336	HOH	0	-0.029	-0.032	16.427	0.013	0.013	0.000	0.000	0.000	0.000
249	A	345	HOH	0	0.023	0.016	43.131	0.000	0.000	0.000	0.000	0.000	0.000
250	A	346	HOH	0	-0.038	-0.027	30.182	0.001	0.001	0.000	0.000	0.000	0.000
251	A	348	HOH	0	-0.030	-0.022	44.577	0.000	0.000	0.000	0.000	0.000	0.000
252	A	349	HOH	0	0.023	0.021	46.643	0.000	0.000	0.000	0.000	0.000	0.000
253	A	350	HOH	0	-0.028	-0.066	15.655	0.000	0.000	0.000	0.000	0.000	0.000
254	B	150	HOH	0	-0.026	-0.027	39.261	0.000	0.000	0.000	0.000	0.000	0.000
255	B	172	HOH	0	-0.018	-0.016	39.522	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	195	HOH	0	-0.045	-0.031	34.617	0.001	0.001	0.000	0.000	0.000	0.000
257	B	217	HOH	0	-0.035	-0.023	30.059	0.001	0.001	0.000	0.000	0.000	0.000
258	B	221	HOH	0	-0.017	-0.013	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	235	HOH	0	-0.014	-0.025	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	246	HOH	0	-0.024	-0.017	35.028	0.001	0.001	0.000	0.000	0.000	0.000
261	B	268	HOH	0	0.046	0.029	42.100	0.000	0.000	0.000	0.000	0.000	0.000
262	B	327	HOH	0	-0.034	-0.020	36.403	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:LEU)