FMO DATABASE

FMODB ID: M333Z

Calculation Name: 5RSH-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-(5-azaspiro[2.5]octan-5-yl)-7h-pyrrolo[2,3-d]pyrimidine

ligand 3-letter code: W5G

PDB ID: 5RSH

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	214
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1831572.545976
FMO2-HF: Nuclear repulsion	1764828.858624
FMO2-HF: Total energy	-66743.687352
FMO2-MP2: Total energy	-66939.349999

3D Structure

Snapshot

Ligand structure

W5G

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.
-81.192	-57.151	63.217	-26.141	-61.120	0.079

Interactive mode: IFIE and PIEDA for fragment #214(A:201:W5G )

Summations of interaction energy for fragment #214(A:201:W5G )

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.
-81.192	-57.151	63.217	-26.141	-61.12	-0.079

Interaction energy analysis for fragmet #214(A:201:W5G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.022

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	0.017	-0.003	21.841	0.006	0.006	0.000	0.000	0.000	0.000
2	A	4	ASN	0	-0.007	-0.007	16.721	0.009	0.009	0.000	0.000	0.000	0.000
3	A	5	SER	0	0.036	0.009	16.477	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	6	PHE	0	-0.048	0.007	10.433	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.035	0.009	13.589	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.006	-0.008	13.193	0.088	0.088	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.051	-0.033	8.335	0.137	0.137	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.006	0.007	12.699	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.806	0.894	13.724	-0.383	-0.383	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.046	-0.011	11.103	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.038	0.009	15.737	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.868	-0.900	18.127	0.400	0.400	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.002	-0.002	16.615	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.003	0.013	11.945	0.080	0.080	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.045	0.028	12.260	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.024	0.012	7.290	0.227	0.227	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.821	0.891	7.798	-1.273	-1.273	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.015	0.011	6.718	0.726	0.726	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.029	-0.026	5.729	-0.697	-0.697	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.796	-0.885	1.763	-22.211	-23.580	12.186	-5.336	-5.481	-0.061
21	A	23	ILE	0	0.014	-0.012	2.222	-9.579	-7.621	6.298	-2.747	-5.509	0.024
22	A	24	VAL	0	0.015	0.007	3.018	-1.246	-0.280	0.049	-0.254	-0.762	0.001
23	A	25	GLU	-1	-0.813	-0.886	5.295	-0.561	-0.465	-0.001	-0.002	-0.093	0.000
24	A	26	GLU	-1	-0.752	-0.833	6.861	1.004	1.004	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.028	-0.021	7.686	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.821	0.894	8.738	0.824	0.824	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.819	0.906	11.161	-0.512	-0.512	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.049	-0.031	12.198	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.871	0.961	13.237	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.003	0.019	10.933	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.031	-0.006	14.256	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.010	-0.013	12.643	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.000	0.006	8.029	0.115	0.115	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.009	0.002	8.182	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.007	-0.023	7.443	0.920	0.920	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.001	0.018	5.761	-0.189	-0.189	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.036	0.039	7.740	-0.297	-0.297	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.004	-0.010	10.897	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.044	0.020	13.032	0.018	0.018	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.003	0.002	16.482	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.001	0.012	14.689	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.979	1.009	14.584	0.124	0.124	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.023	0.015	9.835	0.082	0.082	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.049	0.043	10.220	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.042	0.012	7.258	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.008	0.014	3.327	0.075	0.336	0.021	-0.103	-0.179	0.000
47	A	49	VAL	0	0.028	0.012	2.625	-5.527	-2.422	7.559	-2.637	-8.027	0.015
48	A	50	ALA	0	0.018	0.017	3.738	-1.402	-2.135	0.076	1.191	-0.535	0.003
49	A	51	GLY	0	-0.019	0.006	6.435	-0.308	-0.308	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.008	0.004	2.714	-1.012	-0.413	0.446	-0.299	-0.746	0.000
51	A	53	LEU	0	0.042	0.015	4.595	-0.224	-0.046	-0.001	-0.017	-0.160	0.000
52	A	54	ASN	0	0.056	0.006	6.885	0.131	0.131	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.970	1.001	7.711	1.645	1.645	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.038	-0.009	7.818	0.148	0.148	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.054	-0.017	9.831	0.216	0.216	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.038	-0.026	12.585	0.064	0.064	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.001	0.005	13.139	0.016	0.016	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.031	0.023	14.597	0.055	0.055	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.010	0.016	10.343	0.050	0.050	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.053	-0.032	13.993	0.032	0.032	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.024	0.022	15.479	0.029	0.029	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.729	-0.841	17.278	0.148	0.148	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.001	-0.009	15.917	0.054	0.054	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.808	-0.894	18.243	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.850	-0.882	20.574	0.030	0.030	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.017	-0.009	20.563	0.020	0.020	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.042	-0.026	19.503	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.030	-0.003	22.847	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.037	-0.005	25.796	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.083	-0.046	24.517	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.032	0.029	24.990	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.051	-0.028	20.705	0.017	0.017	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.010	0.003	16.156	0.010	0.010	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.974	0.981	19.601	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.026	0.002	14.549	0.041	0.041	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.012	0.019	15.058	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.022	-0.005	16.270	0.027	0.027	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.013	-0.037	15.657	0.056	0.056	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.038	0.006	16.936	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.011	0.010	16.876	0.073	0.073	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.002	0.007	16.687	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.032	0.014	17.385	0.061	0.061	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.009	0.010	13.854	0.034	0.034	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.029	-0.032	13.564	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.023	-0.025	12.731	0.070	0.070	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.018	-0.021	8.292	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.006	-0.003	11.974	0.107	0.107	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.847	0.944	14.122	-0.304	-0.304	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.032	0.013	16.279	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.014	-0.003	12.005	0.146	0.146	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.028	0.007	12.758	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.046	-0.001	12.053	0.304	0.304	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.019	0.005	11.107	-0.139	-0.139	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.032	0.014	10.947	0.104	0.104	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.057	0.032	10.075	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.011	0.003	11.038	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.038	-0.022	10.447	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.063	0.019	10.921	0.009	0.009	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.075	-0.046	9.297	0.050	0.050	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.815	0.909	12.943	0.054	0.054	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.001	0.008	15.532	0.021	0.021	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.790	-0.843	14.316	0.083	0.083	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.816	-0.912	15.960	0.115	0.115	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.049	0.008	11.294	0.028	0.028	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.014	0.010	14.650	0.070	0.070	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.050	-0.031	15.902	0.035	0.035	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.023	-0.016	9.207	0.047	0.047	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.874	0.931	13.303	-0.285	-0.285	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.028	0.007	15.532	0.025	0.025	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.024	0.011	12.659	0.019	0.019	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.016	-0.007	7.337	0.176	0.176	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.847	-0.911	13.659	0.353	0.353	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.061	-0.023	15.298	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.041	-0.005	9.381	0.012	0.012	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.028	-0.006	15.260	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.042	0.004	18.512	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.032	-0.024	16.078	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.825	-0.885	17.428	0.383	0.383	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.008	-0.016	14.340	0.018	0.018	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.043	0.016	11.388	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.027	0.009	6.579	0.007	0.007	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.035	-0.001	6.537	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.044	0.000	2.951	-1.041	0.369	0.366	-0.488	-1.288	0.002
124	A	126	LEU	0	0.042	0.015	2.476	-2.781	-1.297	0.420	-0.372	-1.531	-0.001
125	A	127	LEU	0	-0.018	0.006	4.192	-0.781	-0.463	0.001	-0.066	-0.253	0.000
126	A	128	SER	0	0.040	-0.016	6.357	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.015	0.035	2.539	-0.864	-0.409	2.082	-0.618	-1.919	0.000
128	A	130	GLY	0	0.022	0.020	2.523	-3.116	-1.190	1.577	-1.291	-2.213	-0.003
129	A	131	ILE	0	0.030	-0.009	2.768	2.183	0.653	0.255	1.858	-0.583	0.000
130	A	132	PHE	0	-0.043	0.018	5.961	0.287	0.287	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.016	0.015	6.675	0.162	0.162	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.030	0.022	7.444	0.077	0.077	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.808	-0.909	6.513	0.014	0.014	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.016	-0.015	3.089	-0.327	0.143	0.047	-0.098	-0.419	0.000
135	A	137	ILE	0	0.027	0.011	5.232	0.207	0.242	-0.001	-0.001	-0.034	0.000
136	A	138	HIS	0	0.035	0.021	8.496	0.069	0.069	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.011	-0.021	5.988	0.112	0.112	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.008	0.003	7.409	0.101	0.101	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.843	0.914	8.708	-0.445	-0.445	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.004	0.010	11.420	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.023	0.005	9.532	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.023	0.019	11.682	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.809	-0.894	14.161	0.360	0.360	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.126	-0.072	14.811	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.056	-0.016	13.036	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.933	0.974	16.190	-0.386	-0.386	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.032	0.009	16.825	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.035	-0.004	15.955	0.033	0.033	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.016	0.002	9.805	0.037	0.037	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.012	0.013	9.892	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.014	-0.009	6.364	0.240	0.240	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.010	-0.002	3.221	-0.785	-0.147	0.016	-0.129	-0.525	0.000
153	A	155	VAL	0	-0.004	-0.005	2.307	-4.208	-1.252	3.073	-2.042	-3.987	-0.026
154	A	156	PHE	0	0.002	-0.010	2.115	-12.406	-5.433	12.695	-4.334	-15.334	-0.001
155	A	157	ASP	-1	-0.794	-0.902	3.901	-3.205	-1.970	0.022	-0.220	-1.035	0.000
156	A	158	LYS	1	0.855	0.910	5.222	-0.296	-0.231	-0.001	-0.001	-0.064	0.000
157	A	159	ASN	0	-0.037	-0.021	8.220	0.053	0.053	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.026	0.006	2.257	-0.633	-0.469	2.238	-0.381	-2.021	-0.001
159	A	161	TYR	0	-0.012	-0.001	5.863	0.054	0.054	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.757	-0.849	7.073	0.449	0.449	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.938	0.986	8.552	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.043	-0.013	4.660	-0.103	0.000	-0.001	-0.004	-0.098	0.000
163	A	165	VAL	0	0.022	0.016	9.206	-0.052	-0.052	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.047	-0.031	12.428	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.113	-0.078	11.459	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.013	-0.001	12.288	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	LEU	-1	-0.881	-0.926	14.376	0.362	0.362	0.000	0.000	0.000	0.000
168	A	301	HOH	0	-0.051	-0.039	25.820	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	304	HOH	0	0.008	-0.006	6.358	0.058	0.058	0.000	0.000	0.000	0.000
170	A	312	HOH	0	-0.014	-0.015	9.730	0.050	0.050	0.000	0.000	0.000	0.000
171	A	321	HOH	0	-0.006	-0.005	16.705	0.010	0.010	0.000	0.000	0.000	0.000
172	A	322	HOH	0	-0.074	-0.060	21.857	0.011	0.011	0.000	0.000	0.000	0.000
173	A	333	HOH	0	-0.050	-0.037	12.048	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	338	HOH	0	-0.004	-0.009	2.496	-2.671	-1.956	1.676	-0.938	-1.453	-0.010
175	A	341	HOH	0	-0.022	-0.023	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	343	HOH	0	-0.055	-0.044	19.491	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	350	HOH	0	-0.014	-0.018	9.150	0.019	0.019	0.000	0.000	0.000	0.000
178	A	351	HOH	0	-0.060	-0.038	24.004	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	354	HOH	0	-0.033	-0.027	6.119	0.203	0.203	0.000	0.000	0.000	0.000
180	A	359	HOH	0	-0.013	-0.035	15.030	0.020	0.020	0.000	0.000	0.000	0.000
181	A	360	HOH	0	0.008	-0.005	18.826	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	368	HOH	0	-0.028	-0.009	10.902	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	369	HOH	0	0.014	0.001	18.722	0.000	0.000	0.000	0.000	0.000	0.000
184	A	374	HOH	0	-0.026	-0.016	16.865	0.011	0.011	0.000	0.000	0.000	0.000
185	A	381	HOH	0	-0.067	-0.050	9.425	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	382	HOH	0	-0.001	-0.007	17.745	0.013	0.013	0.000	0.000	0.000	0.000
187	A	385	HOH	0	-0.015	-0.009	9.704	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	389	HOH	0	0.023	0.013	11.526	0.064	0.064	0.000	0.000	0.000	0.000
189	A	390	HOH	0	-0.031	-0.037	12.137	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	392	HOH	0	-0.002	-0.028	1.983	-9.997	-11.788	9.788	-4.008	-3.990	-0.003
191	A	396	HOH	0	-0.017	-0.024	13.204	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	397	HOH	0	-0.009	-0.011	8.752	0.081	0.081	0.000	0.000	0.000	0.000
193	A	400	HOH	0	-0.016	-0.016	4.863	-0.176	-0.130	0.000	-0.002	-0.044	0.000
194	A	401	HOH	0	-0.004	-0.005	22.697	0.012	0.012	0.000	0.000	0.000	0.000
195	A	404	HOH	0	-0.021	-0.021	17.811	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	406	HOH	0	0.028	0.020	6.625	0.168	0.168	0.000	0.000	0.000	0.000
197	A	409	HOH	0	-0.020	-0.038	22.034	0.009	0.009	0.000	0.000	0.000	0.000
198	A	413	HOH	0	-0.018	-0.018	10.997	0.012	0.012	0.000	0.000	0.000	0.000
199	A	417	HOH	0	0.013	-0.010	11.847	0.048	0.048	0.000	0.000	0.000	0.000
200	A	419	HOH	0	-0.001	-0.009	3.345	0.063	0.312	0.007	-0.097	-0.158	0.000
201	A	420	HOH	0	-0.014	-0.031	20.609	0.021	0.021	0.000	0.000	0.000	0.000
202	A	421	HOH	0	0.025	0.011	19.996	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	422	HOH	0	-0.009	-0.012	20.295	0.010	0.010	0.000	0.000	0.000	0.000
204	A	428	HOH	0	-0.060	-0.057	14.136	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	429	HOH	0	0.001	0.003	19.937	0.002	0.002	0.000	0.000	0.000	0.000
206	A	430	HOH	0	-0.025	-0.020	2.106	-1.289	0.356	1.664	-1.795	-1.514	-0.013
207	A	431	HOH	0	0.004	-0.001	19.214	0.019	0.019	0.000	0.000	0.000	0.000
208	A	453	HOH	0	-0.016	-0.021	4.105	-0.125	0.043	0.001	-0.028	-0.142	0.000
209	A	458	HOH	0	0.019	0.010	19.377	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	463	HOH	0	-0.035	-0.025	18.368	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	481	HOH	0	-0.001	-0.010	2.253	-1.649	-0.403	0.659	-0.882	-1.023	-0.005
212	A	502	HOH	0	-0.034	-0.028	10.603	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	523	HOH	0	0.010	0.004	12.444	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #214(A:201:W5G )