FMO DATABASE

FMODB ID: 9GYJ2

Calculation Name: 5RSG-B-Xray89

Preferred Name:

Target Type:

Ligand Name: n-methyl-n-7h-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine

ligand 3-letter code: W5J

PDB ID: 5RSG

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	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1786674.056645
FMO2-HF: Nuclear repulsion	1720291.813796
FMO2-HF: Total energy	-66382.242849
FMO2-MP2: Total energy	-66575.821543

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.
-1.734	0.816	-0.007	-1.165	-1.378	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 : 0.004 / 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	0.040	0.016	3.676	-0.731	1.819	-0.007	-1.165	-1.378	0.006
4	B	4	ASN	0	-0.004	-0.010	5.941	-0.586	-0.586	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.025	0.022	8.173	-0.239	-0.239	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.019	-0.015	10.130	0.120	0.120	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.014	-0.002	13.880	-0.046	-0.046	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.019	0.005	15.836	0.049	0.049	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.078	-0.058	16.579	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.016	0.021	20.945	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.856	0.920	22.980	0.195	0.195	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.043	-0.008	24.955	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.039	-0.004	26.544	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.873	-0.943	25.355	-0.162	-0.162	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.046	-0.021	22.429	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.016	0.018	22.299	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.006	0.006	20.643	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.015	0.011	22.703	0.020	0.020	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.838	0.899	17.858	0.097	0.097	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.044	-0.012	22.801	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.005	-0.015	19.956	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.811	-0.889	21.003	0.087	0.087	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.035	0.007	18.692	0.002	0.002	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.016	0.014	17.429	0.025	0.025	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.813	-0.894	16.147	0.172	0.172	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.767	-0.854	15.133	-0.086	-0.086	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.002	0.001	13.356	-0.012	-0.012	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.844	0.908	11.433	-0.133	-0.133	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.774	0.885	10.441	0.145	0.145	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.071	-0.033	9.589	-0.072	-0.072	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.953	0.994	5.245	-0.376	-0.376	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.025	0.030	7.922	0.145	0.145	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.007	-0.001	10.208	0.243	0.243	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.006	-0.008	10.927	0.032	0.032	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.012	0.003	14.615	-0.051	-0.051	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.007	-0.003	16.598	0.012	0.012	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.003	-0.029	20.353	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.017	0.014	22.781	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.041	0.038	26.050	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.015	-0.007	27.808	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.041	0.014	30.491	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.036	0.014	32.429	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.030	-0.003	26.374	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.860	0.938	28.904	-0.100	-0.100	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.005	0.001	25.586	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.029	0.024	28.373	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.025	0.000	30.335	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.006	0.002	28.950	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.063	0.025	23.003	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.009	0.018	24.133	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.004	0.012	24.964	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.037	-0.029	23.508	0.009	0.009	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.013	-0.003	18.741	0.015	0.015	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.069	0.023	20.730	0.037	0.037	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.929	0.970	22.766	-0.103	-0.103	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.014	0.022	18.470	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.041	-0.011	17.839	0.025	0.025	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.024	-0.018	19.681	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.019	-0.009	22.755	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.051	0.039	20.367	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.040	0.038	19.670	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.041	-0.033	22.351	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.005	0.005	25.346	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.720	-0.838	20.454	0.283	0.283	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.000	-0.005	24.681	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.815	-0.887	26.487	0.110	0.110	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.868	-0.907	27.285	0.157	0.157	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.060	0.017	26.007	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.050	-0.023	28.281	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.036	-0.006	31.610	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.033	-0.003	30.136	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.088	-0.055	28.602	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.021	0.002	32.379	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.059	-0.033	32.594	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.023	-0.010	27.657	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.993	0.990	32.184	-0.053	-0.053	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.030	0.003	32.637	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.002	0.011	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.001	0.017	29.989	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.040	-0.048	24.776	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.018	0.021	24.686	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.018	0.017	18.221	0.003	0.003	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.003	0.011	20.006	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.043	0.021	16.321	0.057	0.057	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.018	0.021	14.484	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.045	-0.037	14.767	0.015	0.015	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.039	-0.029	12.546	0.094	0.094	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.025	-0.005	12.618	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.031	0.017	10.909	-0.029	-0.029	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.914	0.990	9.531	-0.756	-0.756	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.015	-0.008	11.394	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.027	-0.010	15.038	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.030	0.004	18.020	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.049	0.005	20.573	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.001	-0.005	23.739	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.030	0.012	26.324	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.022	0.008	29.993	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.013	0.005	31.678	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.002	0.000	34.585	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.080	0.038	36.437	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.038	-0.015	37.398	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.763	0.878	36.482	-0.049	-0.049	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.002	0.009	41.081	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.820	-0.876	36.842	0.045	0.045	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.829	-0.916	40.544	0.012	0.012	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.036	0.002	36.450	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.023	-0.012	37.381	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.014	-0.003	35.719	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.031	-0.016	31.395	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.873	0.930	31.825	0.015	0.015	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.030	0.016	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.024	0.008	29.736	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.027	-0.013	26.310	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.874	-0.918	26.585	0.004	0.004	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.023	-0.003	24.956	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.023	-0.014	22.252	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.044	-0.019	21.635	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.030	0.011	22.102	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.005	0.002	17.190	0.032	0.032	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.840	-0.903	15.531	-0.105	-0.105	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.016	-0.013	12.775	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.009	0.027	15.184	0.072	0.072	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.005	0.015	14.751	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.003	-0.010	17.105	0.035	0.035	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.003	0.012	20.704	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.006	0.003	23.863	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.022	0.022	25.833	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.009	-0.025	28.756	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.016	0.026	29.998	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.036	0.017	31.721	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.005	-0.008	31.377	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.059	-0.019	30.782	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.025	0.013	34.546	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.013	0.002	34.754	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.821	-0.915	35.798	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.027	-0.021	32.263	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.008	-0.004	32.656	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.059	0.032	34.583	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.026	-0.029	30.650	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.018	-0.010	28.319	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.819	0.876	30.821	0.034	0.034	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.027	0.018	31.824	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.013	0.005	26.488	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.014	0.001	28.394	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.762	-0.832	29.608	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.114	-0.061	29.182	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.058	-0.018	23.430	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.923	0.972	25.403	0.027	0.027	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.016	0.018	19.866	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.033	-0.008	17.552	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.040	0.017	18.385	0.023	0.023	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.020	-0.009	16.555	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.020	-0.001	19.449	0.031	0.031	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.003	0.000	19.891	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.030	-0.018	21.978	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.025	0.014	24.599	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.790	-0.892	26.123	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.865	0.914	29.039	0.044	0.044	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.012	-0.028	30.077	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.001	0.008	30.528	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.021	-0.019	25.488	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.762	-0.854	29.873	-0.050	-0.050	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.948	1.014	32.725	0.012	0.012	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.031	0.003	29.460	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.032	0.005	28.929	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.076	-0.047	31.792	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.013	-0.024	35.369	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.008	0.007	31.264	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.914	-0.932	34.127	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	212	HOH	0	-0.066	-0.045	11.859	0.041	0.041	0.000	0.000	0.000	0.000
171	B	216	HOH	0	-0.038	-0.032	38.813	0.002	0.002	0.000	0.000	0.000	0.000
172	B	218	HOH	0	-0.005	-0.012	33.719	0.001	0.001	0.000	0.000	0.000	0.000
173	B	230	HOH	0	-0.035	-0.030	11.484	-0.024	-0.024	0.000	0.000	0.000	0.000
174	B	234	HOH	0	-0.043	-0.034	27.713	0.000	0.000	0.000	0.000	0.000	0.000
175	B	249	HOH	0	-0.081	-0.066	25.337	0.005	0.005	0.000	0.000	0.000	0.000
176	B	251	HOH	0	-0.037	-0.029	31.104	0.002	0.002	0.000	0.000	0.000	0.000
177	B	254	HOH	0	-0.041	-0.030	34.845	0.001	0.001	0.000	0.000	0.000	0.000
178	B	255	HOH	0	-0.011	-0.035	19.454	-0.014	-0.014	0.000	0.000	0.000	0.000
179	B	256	HOH	0	0.024	0.000	29.553	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	257	HOH	0	-0.026	-0.035	13.753	0.000	0.000	0.000	0.000	0.000	0.000
181	B	258	HOH	0	-0.021	-0.023	22.884	0.004	0.004	0.000	0.000	0.000	0.000
182	B	260	HOH	0	-0.010	-0.013	28.458	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	268	HOH	0	0.015	0.003	24.056	0.006	0.006	0.000	0.000	0.000	0.000
184	B	269	HOH	0	0.000	-0.003	22.189	0.003	0.003	0.000	0.000	0.000	0.000
185	B	270	HOH	0	-0.067	-0.050	29.104	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	272	HOH	0	-0.025	-0.024	28.394	0.001	0.001	0.000	0.000	0.000	0.000
187	B	276	HOH	0	-0.086	-0.063	37.036	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	277	HOH	0	-0.022	-0.008	27.476	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	278	HOH	0	-0.033	-0.030	22.909	0.000	0.000	0.000	0.000	0.000	0.000
190	B	280	HOH	0	-0.030	-0.030	23.072	0.006	0.006	0.000	0.000	0.000	0.000
191	B	281	HOH	0	-0.018	-0.031	12.523	0.032	0.032	0.000	0.000	0.000	0.000
192	B	289	HOH	0	0.021	0.014	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	296	HOH	0	0.007	-0.015	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	299	HOH	0	-0.015	-0.009	15.363	0.014	0.014	0.000	0.000	0.000	0.000
195	B	311	HOH	0	-0.040	-0.031	34.011	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	320	HOH	0	0.002	0.003	31.669	0.003	0.003	0.000	0.000	0.000	0.000
197	B	322	HOH	0	-0.030	-0.032	34.821	0.002	0.002	0.000	0.000	0.000	0.000
198	B	324	HOH	0	-0.019	-0.002	29.574	0.003	0.003	0.000	0.000	0.000	0.000
199	B	325	HOH	0	0.000	-0.018	15.795	0.019	0.019	0.000	0.000	0.000	0.000
200	B	328	HOH	0	0.014	0.005	28.357	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	332	HOH	0	0.036	0.024	33.710	0.002	0.002	0.000	0.000	0.000	0.000
202	B	334	HOH	0	0.027	0.018	31.671	0.001	0.001	0.000	0.000	0.000	0.000
203	B	335	HOH	0	0.017	0.007	30.076	0.002	0.002	0.000	0.000	0.000	0.000
204	B	338	HOH	0	0.006	-0.005	30.584	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	350	HOH	0	-0.016	-0.028	28.658	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	355	HOH	0	-0.029	-0.020	28.909	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 )