FMO DATABASE

FMODB ID: VR2M1

Calculation Name: 5RUF-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 6-chloro-1,3-benzothiazol-2-amine

ligand 3-letter code: 54T

PDB ID: 5RUF

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, 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	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1783821.597447
FMO2-HF: Nuclear repulsion	1717515.366728
FMO2-HF: Total energy	-66306.23072
FMO2-MP2: Total energy	-66499.619739

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(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

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.
-1.903	0.753	-0.004	-1.218	-1.433	0.006

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.004

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	B	3	VAL	0	0.037	0.013	3.593	-0.785	1.871	-0.004	-1.218	-1.433	0.006
4	B	4	ASN	0	-0.001	-0.009	5.951	-0.611	-0.611	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.020	0.019	8.144	-0.252	-0.252	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.016	-0.013	10.096	0.119	0.119	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.016	-0.001	13.863	-0.052	-0.052	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.020	0.007	15.803	0.049	0.049	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.080	-0.059	16.566	0.031	0.031	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.017	0.021	20.931	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.851	0.918	22.958	0.193	0.193	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.043	-0.008	24.928	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.034	-0.007	26.486	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.865	-0.939	25.360	-0.160	-0.160	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.043	-0.020	22.394	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.020	0.021	22.227	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.001	0.004	20.619	-0.023	-0.023	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.014	0.011	22.675	0.021	0.021	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.846	0.904	17.805	0.087	0.087	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.050	-0.016	22.778	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.009	-0.011	19.876	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.816	-0.891	20.937	0.096	0.096	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.036	0.002	18.621	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.022	0.021	17.373	0.027	0.027	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.814	-0.897	16.087	0.189	0.189	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.775	-0.856	15.062	-0.070	-0.070	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.001	-0.002	13.308	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.845	0.913	11.370	-0.141	-0.141	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.775	0.883	10.345	0.136	0.136	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.070	-0.031	9.509	-0.069	-0.069	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.957	0.997	5.111	-0.465	-0.465	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.016	0.026	7.916	0.162	0.162	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.017	0.004	10.161	0.244	0.244	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.014	-0.012	10.878	0.028	0.028	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.008	0.005	14.571	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.009	-0.003	16.575	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.005	-0.028	20.349	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.011	0.019	22.756	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.028	0.030	26.023	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.019	-0.002	27.783	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.028	0.010	30.476	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.037	0.015	32.429	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.037	-0.008	26.378	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.861	0.940	28.898	-0.103	-0.103	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.000	-0.003	25.565	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.030	0.023	28.334	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.025	0.004	30.273	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.008	0.001	28.916	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.061	0.026	22.957	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.016	0.021	24.099	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.010	0.009	24.910	0.015	0.015	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.040	-0.032	23.443	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.015	0.001	18.700	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.060	0.015	20.692	0.037	0.037	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.930	0.972	22.717	-0.109	-0.109	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.016	0.024	18.416	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.038	-0.011	17.792	0.026	0.026	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.030	-0.021	19.611	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.011	-0.006	22.717	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.036	0.026	20.332	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.019	0.024	19.630	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.043	-0.036	22.317	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.009	0.001	25.286	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.717	-0.837	20.477	0.286	0.286	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.021	-0.021	24.665	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.820	-0.892	26.482	0.112	0.112	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.911	-0.942	27.315	0.151	0.151	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.048	0.008	26.036	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.038	-0.020	28.289	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.025	0.002	31.624	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.039	-0.008	30.118	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.088	-0.055	28.608	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.022	0.003	32.360	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.055	-0.032	32.562	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.013	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.994	0.990	32.171	-0.053	-0.053	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.031	0.005	32.604	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.002	0.008	32.018	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.002	0.018	29.942	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.046	-0.052	24.754	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.011	0.025	24.686	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.012	0.012	18.228	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.002	0.010	19.978	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.035	0.016	16.324	0.058	0.058	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.014	0.019	14.424	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.032	-0.027	14.730	0.017	0.017	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.039	-0.030	12.504	0.095	0.095	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.026	-0.007	12.584	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.032	0.019	10.905	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.922	0.990	9.515	-0.759	-0.759	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.013	-0.004	11.382	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.030	-0.015	15.015	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.031	0.004	18.006	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.053	0.007	20.549	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.006	-0.001	23.694	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.025	0.014	26.278	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.031	0.017	29.972	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.000	0.015	31.663	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.004	0.003	34.588	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.085	0.043	36.440	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.045	-0.020	37.359	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.765	0.879	36.228	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.007	0.011	41.022	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.820	-0.864	36.816	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.818	-0.913	40.521	0.013	0.013	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.032	0.001	36.465	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.033	-0.019	37.335	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.023	0.005	35.671	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.034	-0.018	31.385	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.893	0.935	31.793	0.014	0.014	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.022	0.012	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.028	0.008	29.691	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.029	-0.010	26.255	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.838	-0.870	26.536	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.025	-0.005	24.916	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.034	-0.008	22.217	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.034	-0.013	21.584	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.041	0.004	22.097	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	119	HIS	0	-0.002	-0.001	17.187	0.032	0.032	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.835	-0.901	15.513	-0.106	-0.106	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.016	-0.012	12.707	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.008	0.029	15.146	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.009	0.011	14.715	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.005	-0.008	17.087	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.000	0.017	20.693	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.011	0.003	23.836	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.021	0.021	25.844	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.008	-0.027	28.736	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.016	0.025	29.939	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.034	0.016	31.682	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.002	-0.004	31.306	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.070	-0.023	30.642	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.031	0.014	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.027	-0.005	34.738	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.814	-0.911	35.818	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.022	-0.018	32.264	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.012	-0.004	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.056	0.033	34.582	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.030	-0.032	30.655	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.016	-0.008	28.313	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.855	0.901	30.775	0.032	0.032	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.021	0.016	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.010	0.012	26.420	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.012	0.002	28.358	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.753	-0.829	29.548	-0.042	-0.042	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.114	-0.060	29.178	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.050	-0.014	23.375	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.907	0.962	25.384	0.025	0.025	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.018	0.020	19.825	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.037	-0.010	17.507	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.037	0.014	18.349	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.021	-0.010	16.517	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.021	-0.003	19.429	0.032	0.032	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.001	-0.001	19.877	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.024	-0.016	21.963	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.021	0.011	24.556	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.793	-0.893	26.087	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.870	0.916	29.002	0.040	0.040	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.011	-0.026	30.038	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.008	0.004	30.523	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.016	-0.017	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.764	-0.859	29.849	-0.047	-0.047	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.950	1.013	32.681	0.010	0.010	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.036	0.002	29.435	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.033	0.004	28.906	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.066	-0.039	31.787	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.022	-0.029	35.353	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.018	0.000	31.305	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.907	-0.928	34.193	-0.055	-0.055	0.000	0.000	0.000	0.000
170	B	215	HOH	0	-0.066	-0.046	11.803	0.041	0.041	0.000	0.000	0.000	0.000
171	B	217	HOH	0	-0.006	-0.011	33.702	0.001	0.001	0.000	0.000	0.000	0.000
172	B	220	HOH	0	-0.017	-0.027	31.945	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	223	HOH	0	-0.038	-0.031	38.801	0.001	0.001	0.000	0.000	0.000	0.000
174	B	231	HOH	0	-0.043	-0.034	27.622	0.000	0.000	0.000	0.000	0.000	0.000
175	B	234	HOH	0	-0.035	-0.030	11.391	-0.025	-0.025	0.000	0.000	0.000	0.000
176	B	255	HOH	0	-0.031	-0.025	31.126	0.002	0.002	0.000	0.000	0.000	0.000
177	B	256	HOH	0	-0.050	-0.051	33.900	0.002	0.002	0.000	0.000	0.000	0.000
178	B	257	HOH	0	-0.019	-0.022	22.745	0.004	0.004	0.000	0.000	0.000	0.000
179	B	260	HOH	0	-0.025	-0.034	13.722	0.000	0.000	0.000	0.000	0.000	0.000
180	B	261	HOH	0	0.016	0.004	24.047	0.006	0.006	0.000	0.000	0.000	0.000
181	B	263	HOH	0	-0.011	-0.013	28.431	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	268	HOH	0	-0.041	-0.029	34.815	0.001	0.001	0.000	0.000	0.000	0.000
183	B	270	HOH	0	-0.011	-0.034	19.419	-0.014	-0.014	0.000	0.000	0.000	0.000
184	B	277	HOH	0	-0.030	-0.029	23.024	0.006	0.006	0.000	0.000	0.000	0.000
185	B	279	HOH	0	0.000	-0.003	22.164	0.003	0.003	0.000	0.000	0.000	0.000
186	B	281	HOH	0	0.023	0.001	29.509	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	283	HOH	0	-0.069	-0.051	29.035	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	284	HOH	0	-0.021	-0.008	27.418	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	293	HOH	0	-0.085	-0.062	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	300	HOH	0	-0.024	-0.023	28.358	0.001	0.001	0.000	0.000	0.000	0.000
191	B	301	HOH	0	-0.016	-0.010	15.355	0.015	0.015	0.000	0.000	0.000	0.000
192	B	303	HOH	0	-0.018	-0.030	12.477	0.032	0.032	0.000	0.000	0.000	0.000
193	B	304	HOH	0	0.022	0.013	28.027	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	308	HOH	0	0.008	-0.014	27.929	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	311	HOH	0	-0.041	-0.031	34.063	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	319	HOH	0	-0.020	-0.002	29.485	0.003	0.003	0.000	0.000	0.000	0.000
197	B	333	HOH	0	0.001	-0.014	34.677	0.002	0.002	0.000	0.000	0.000	0.000
198	B	335	HOH	0	-0.004	-0.008	32.141	0.001	0.001	0.000	0.000	0.000	0.000
199	B	336	HOH	0	0.001	-0.018	15.811	0.019	0.019	0.000	0.000	0.000	0.000
200	B	342	HOH	0	-0.027	-0.020	30.101	0.001	0.001	0.000	0.000	0.000	0.000
201	B	348	HOH	0	0.028	0.018	31.737	0.001	0.001	0.000	0.000	0.000	0.000
202	B	352	HOH	0	0.015	0.004	28.354	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	355	HOH	0	0.006	-0.005	30.581	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	360	HOH	0	-0.015	-0.027	28.609	0.000	0.000	0.000	0.000	0.000	0.000
205	B	369	HOH	0	-0.027	-0.019	28.958	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )