FMO DATABASE

FMODB ID: YYYQ2

Calculation Name: 5RSG-A-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: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

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	210
LigandCharge	W5J=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1817933.274741
FMO2-HF: Nuclear repulsion	1751460.39218
FMO2-HF: Total energy	-66472.882561
FMO2-MP2: Total energy	-66667.729445

3D Structure

Snapshot

Ligand structure

W5J

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.
-190.494	-187.866	93.133	-39.543	-56.218	-0.195

Interactive mode: IFIE and PIEDA for fragment #210(A:201:W5J )

Summations of interaction energy for fragment #210(A:201:W5J )

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.
-190.494	-187.866	93.133	-39.543	-56.218	0.195

Interaction energy analysis for fragmet #210(A:201:W5J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.804 / q_NPA : -0.879

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	3	VAL	0	0.005	-0.010	21.674	0.062	0.062	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.014	-0.014	16.467	0.245	0.245	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.025	0.000	16.466	-0.334	-0.334	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.041	0.007	10.200	0.506	0.506	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.028	0.011	13.271	-0.631	-0.631	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.021	0.003	12.896	1.528	1.528	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.045	-0.017	8.219	1.794	1.794	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.014	0.009	12.666	-2.002	-2.002	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.844	0.920	13.781	-15.015	-15.015	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.030	-0.009	11.238	-0.248	-0.248	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.026	-0.004	15.772	-0.887	-0.887	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.911	-0.957	18.435	14.150	14.150	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.016	-0.011	16.860	-0.365	-0.365	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.018	0.025	12.248	0.943	0.943	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.024	0.015	12.264	-1.214	-1.214	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.018	0.010	7.208	2.474	2.474	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.844	0.910	7.799	-29.950	-29.950	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.057	-0.027	6.056	0.483	0.483	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.027	-0.029	5.429	-7.079	-7.079	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.773	-0.872	1.778	22.302	21.984	11.690	-5.581	-5.791	-0.058
21	A	23	ILE	0	0.036	0.003	2.021	-17.371	-18.709	12.947	-4.381	-7.228	0.038
22	A	24	VAL	0	0.000	0.002	2.855	-6.629	-5.341	0.106	-0.205	-1.190	0.004
23	A	25	GLU	-1	-0.821	-0.895	4.780	18.737	18.873	-0.001	-0.006	-0.129	0.000
24	A	26	GLU	-1	-0.782	-0.860	6.368	23.183	23.183	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.010	-0.011	7.426	-2.237	-2.237	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.815	0.894	8.000	-21.553	-21.553	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.821	0.912	10.641	-23.228	-23.228	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.048	-0.031	11.886	-1.030	-1.030	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.876	0.964	12.895	-16.968	-16.968	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.007	0.011	10.743	-0.846	-0.846	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.034	-0.002	14.081	-0.325	-0.325	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.021	-0.015	12.778	-0.484	-0.484	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.021	0.017	7.903	1.018	1.018	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.005	-0.002	8.455	-1.460	-1.460	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.003	-0.023	7.586	5.533	5.533	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.001	0.020	5.605	-1.434	-1.434	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.034	0.044	7.497	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.011	-0.022	10.730	-0.775	-0.775	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.045	0.017	12.914	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.004	-0.001	16.318	-0.559	-0.559	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.001	0.008	14.526	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.997	1.019	14.582	-14.759	-14.759	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.015	0.011	10.240	2.669	2.669	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.022	0.027	10.396	-0.538	-0.538	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.064	0.018	6.814	-0.535	-0.535	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.009	-0.001	2.757	-0.271	0.265	0.422	-0.379	-0.579	0.001
47	A	49	VAL	0	0.076	0.042	2.831	-6.587	-2.667	3.282	-1.420	-5.781	0.012
48	A	50	ALA	0	0.017	0.028	4.145	-4.779	-4.470	0.021	0.027	-0.357	0.001
49	A	51	GLY	0	-0.027	0.000	6.594	-2.392	-2.392	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.030	0.018	2.679	-3.325	-2.629	0.623	-0.445	-0.873	0.002
51	A	53	LEU	0	0.034	0.006	4.592	-2.471	-2.301	-0.001	-0.017	-0.153	0.000
52	A	54	ASN	0	0.053	0.004	7.137	-2.291	-2.291	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.951	0.987	7.387	-19.852	-19.852	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.027	-0.005	7.619	-1.168	-1.168	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.051	-0.015	9.678	-0.950	-0.950	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.038	-0.023	12.378	-0.774	-0.774	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.002	0.002	13.055	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.029	0.021	14.592	-0.354	-0.354	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.005	0.012	10.725	0.218	0.218	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.048	-0.025	14.219	0.885	0.885	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.023	0.024	15.730	-0.396	-0.396	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.728	-0.842	17.629	14.269	14.269	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.006	-0.008	16.254	0.100	0.100	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.809	-0.892	18.624	13.256	13.256	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.849	-0.881	20.965	10.591	10.591	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.009	-0.014	20.916	-0.239	-0.239	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.039	-0.024	19.259	-0.292	-0.292	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.029	-0.002	22.907	-0.326	-0.326	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.045	-0.009	26.155	-0.524	-0.524	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.076	-0.044	24.230	-0.531	-0.531	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.023	0.025	24.793	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.042	-0.024	20.588	0.430	0.430	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.014	-0.001	15.945	-0.307	-0.307	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.970	0.978	19.498	-12.230	-12.230	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.032	0.009	14.695	0.653	0.653	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.021	0.021	15.122	-0.676	-0.676	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.034	-0.011	16.324	-0.203	-0.203	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.011	-0.038	15.525	1.000	1.000	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.029	0.011	16.785	-0.743	-0.743	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.009	0.008	17.073	1.101	1.101	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.005	0.010	17.112	-0.804	-0.804	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.030	0.011	17.623	0.554	0.554	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.017	0.003	14.084	0.877	0.877	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.032	-0.035	13.663	0.350	0.350	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.020	-0.022	12.538	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.015	-0.019	8.321	0.180	0.180	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.010	-0.004	11.941	0.820	0.820	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.849	0.944	14.154	-13.513	-13.513	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.030	0.015	16.196	-1.119	-1.119	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.018	-0.007	12.212	1.756	1.756	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.024	0.010	12.861	-1.131	-1.131	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.040	-0.001	12.268	3.158	3.158	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.021	0.004	11.183	-1.628	-1.628	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.040	0.004	10.771	1.851	1.851	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.052	0.030	10.259	-0.990	-0.990	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.016	0.004	11.187	-0.160	-0.160	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.039	-0.020	10.789	1.890	1.890	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.076	0.033	11.436	-1.541	-1.541	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.059	-0.032	10.265	-2.048	-2.048	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.812	0.907	13.420	-18.832	-18.832	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.001	0.008	16.060	-0.810	-0.810	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.795	-0.849	14.483	17.259	17.259	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.815	-0.911	16.463	15.080	15.080	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.048	0.012	12.110	0.654	0.654	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.009	0.007	15.467	1.005	1.005	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.047	-0.028	16.211	0.051	0.051	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.031	-0.022	10.212	0.499	0.499	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.894	0.939	14.015	-15.049	-15.049	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.021	0.003	16.644	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.004	0.003	12.630	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.020	-0.004	8.709	1.010	1.010	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.802	-0.857	14.105	14.149	14.149	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.067	-0.024	15.407	-1.360	-1.360	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.045	0.002	9.462	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.021	-0.006	15.601	-0.293	-0.293	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.044	0.004	18.805	-1.118	-1.118	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.038	-0.024	16.317	-0.323	-0.323	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.817	-0.891	17.679	13.477	13.477	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.012	-0.013	14.269	0.315	0.315	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.041	0.021	11.524	-0.284	-0.284	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.017	0.012	6.314	0.319	0.319	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.013	-0.012	6.785	-1.230	-1.230	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.025	0.004	3.067	1.264	2.503	0.141	-0.375	-1.006	0.002
124	A	126	LEU	0	0.055	0.028	3.632	-9.526	-8.642	0.005	-0.234	-0.655	0.001
125	A	127	LEU	0	-0.046	-0.020	4.221	1.912	2.181	0.000	-0.032	-0.237	0.000
126	A	128	SER	0	0.013	-0.029	6.826	0.123	0.123	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.014	0.044	3.721	-2.291	-2.044	0.002	-0.032	-0.217	0.000
128	A	130	GLY	0	0.056	0.030	3.358	-0.012	0.464	0.043	-0.179	-0.340	0.000
129	A	131	ILE	0	0.008	-0.021	4.052	-5.290	-4.941	0.005	-0.028	-0.326	0.000
130	A	132	PHE	0	-0.101	-0.032	6.027	-3.206	-3.206	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.036	0.014	7.623	-2.449	-2.449	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.009	-0.005	8.370	-1.738	-1.738	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.800	-0.902	7.797	29.190	29.190	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.007	-0.013	4.844	-0.441	-0.441	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.003	-0.001	6.882	0.606	0.606	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.048	0.027	10.274	-1.072	-1.072	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.012	-0.021	7.424	-1.256	-1.256	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.004	0.002	8.847	-0.511	-0.511	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.839	0.915	10.323	-20.005	-20.005	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.002	0.008	12.809	-1.292	-1.292	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.016	0.007	10.489	-1.821	-1.821	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.013	0.016	13.129	-1.266	-1.266	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.810	-0.903	15.426	15.969	15.969	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.117	-0.061	15.991	-1.569	-1.569	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.048	-0.011	13.564	-0.868	-0.868	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.910	0.959	16.954	-14.273	-14.273	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.039	0.002	17.105	-0.304	-0.304	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.022	-0.002	16.095	0.871	0.871	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.020	0.006	10.061	0.233	0.233	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.017	0.020	9.820	-0.552	-0.552	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.026	-0.002	6.593	1.186	1.186	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.019	-0.011	3.078	-2.567	-2.002	0.039	-0.137	-0.466	0.000
153	A	155	VAL	0	0.004	0.012	2.346	1.530	6.324	4.383	-3.910	-5.267	0.010
154	A	156	PHE	0	-0.011	0.000	1.941	-41.893	-38.267	17.296	-6.224	-14.698	0.071
155	A	157	ASP	-1	-0.877	-0.948	1.802	15.832	13.747	11.246	-4.433	-4.728	0.055
156	A	158	LYS	1	0.846	0.922	3.697	-36.279	-35.993	0.021	-0.049	-0.258	0.002
157	A	159	ASN	0	0.013	0.001	7.220	-2.237	-2.237	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.002	-0.008	3.275	-6.212	-5.184	0.073	-0.466	-0.635	0.004
159	A	161	TYR	0	0.007	0.005	6.011	-4.199	-4.199	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.804	-0.898	7.416	24.720	24.720	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.944	0.989	9.436	-29.522	-29.522	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.041	-0.016	5.739	-2.039	-2.039	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.004	0.007	10.069	-2.246	-2.246	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.051	-0.034	12.470	-2.309	-2.309	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.107	-0.072	12.836	-1.332	-1.332	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.002	0.003	13.198	-0.291	-0.291	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.890	-0.931	15.110	16.050	16.050	0.000	0.000	0.000	0.000
168	A	304	HOH	0	-0.051	-0.040	26.085	-0.144	-0.144	0.000	0.000	0.000	0.000
169	A	305	HOH	0	-0.035	-0.025	6.525	1.588	1.588	0.000	0.000	0.000	0.000
170	A	308	HOH	0	-0.059	-0.045	12.592	-0.302	-0.302	0.000	0.000	0.000	0.000
171	A	321	HOH	0	-0.008	-0.021	21.646	0.136	0.136	0.000	0.000	0.000	0.000
172	A	324	HOH	0	-0.006	0.007	10.917	-0.460	-0.460	0.000	0.000	0.000	0.000
173	A	335	HOH	0	-0.074	-0.061	22.174	0.092	0.092	0.000	0.000	0.000	0.000
174	A	339	HOH	0	-0.021	-0.024	23.026	0.017	0.017	0.000	0.000	0.000	0.000
175	A	343	HOH	0	-0.023	-0.027	20.133	-0.154	-0.154	0.000	0.000	0.000	0.000
176	A	345	HOH	0	0.011	-0.005	12.660	1.039	1.039	0.000	0.000	0.000	0.000
177	A	346	HOH	0	-0.031	-0.027	5.560	-0.377	-0.377	0.000	0.000	0.000	0.000
178	A	351	HOH	0	-0.043	-0.065	1.538	-22.963	-38.142	28.186	-9.755	-3.252	0.054
179	A	356	HOH	0	-0.009	-0.013	8.984	0.860	0.860	0.000	0.000	0.000	0.000
180	A	359	HOH	0	-0.028	-0.016	17.863	0.211	0.211	0.000	0.000	0.000	0.000
181	A	362	HOH	0	-0.031	-0.039	12.191	0.019	0.019	0.000	0.000	0.000	0.000
182	A	366	HOH	0	-0.013	-0.034	15.385	0.407	0.407	0.000	0.000	0.000	0.000
183	A	367	HOH	0	-0.060	-0.038	23.858	-0.147	-0.147	0.000	0.000	0.000	0.000
184	A	374	HOH	0	-0.004	-0.005	22.488	0.192	0.192	0.000	0.000	0.000	0.000
185	A	376	HOH	0	-0.051	-0.039	8.909	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	377	HOH	0	0.014	0.002	18.847	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	380	HOH	0	0.000	-0.003	19.533	0.233	0.233	0.000	0.000	0.000	0.000
188	A	385	HOH	0	0.010	-0.015	11.503	0.466	0.466	0.000	0.000	0.000	0.000
189	A	386	HOH	0	-0.001	-0.011	16.495	-0.294	-0.294	0.000	0.000	0.000	0.000
190	A	390	HOH	0	-0.020	-0.027	13.020	-0.300	-0.300	0.000	0.000	0.000	0.000
191	A	394	HOH	0	0.028	0.014	5.852	2.027	2.027	0.000	0.000	0.000	0.000
192	A	397	HOH	0	0.041	0.013	6.808	1.434	1.434	0.000	0.000	0.000	0.000
193	A	399	HOH	0	-0.007	-0.009	11.248	1.195	1.195	0.000	0.000	0.000	0.000
194	A	400	HOH	0	-0.020	-0.020	19.080	-0.393	-0.393	0.000	0.000	0.000	0.000
195	A	404	HOH	0	-0.032	-0.021	21.305	0.104	0.104	0.000	0.000	0.000	0.000
196	A	408	HOH	0	-0.046	-0.034	8.847	-0.191	-0.191	0.000	0.000	0.000	0.000
197	A	410	HOH	0	-0.020	-0.016	17.814	0.039	0.039	0.000	0.000	0.000	0.000
198	A	418	HOH	0	-0.063	-0.059	14.120	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	419	HOH	0	0.025	0.012	19.891	0.054	0.054	0.000	0.000	0.000	0.000
200	A	421	HOH	0	-0.020	-0.019	12.481	-0.271	-0.271	0.000	0.000	0.000	0.000
201	A	422	HOH	0	-0.036	-0.040	21.196	0.319	0.319	0.000	0.000	0.000	0.000
202	A	426	HOH	0	-0.009	-0.016	9.402	-0.895	-0.895	0.000	0.000	0.000	0.000
203	A	431	HOH	0	-0.021	-0.007	9.670	-0.357	-0.357	0.000	0.000	0.000	0.000
204	A	433	HOH	0	0.006	0.002	20.632	-0.241	-0.241	0.000	0.000	0.000	0.000
205	A	451	HOH	0	-0.029	-0.024	18.589	0.069	0.069	0.000	0.000	0.000	0.000
206	A	454	HOH	0	-0.011	-0.017	3.606	1.105	1.448	0.011	-0.139	-0.215	-0.001
207	A	455	HOH	0	0.003	-0.010	2.038	-3.003	-2.781	2.588	-1.094	-1.716	-0.003
208	A	459	HOH	0	-0.006	0.006	3.524	0.020	0.185	0.005	-0.049	-0.121	0.000
209	A	469	HOH	0	0.009	0.006	10.319	0.122	0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #210(A:201:W5J )