FMO DATABASE

FMODB ID: 7GJLK

Calculation Name: 5RSH-B-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: 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	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1787514.273091
FMO2-HF: Nuclear repulsion	1721056.022993
FMO2-HF: Total energy	-66458.250098
FMO2-MP2: Total energy	-66652.01753

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.
-2.042	0.489	-0.008	-1.144	-1.379	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 : 0.002 / 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	B	3	VAL	0	0.033	0.012	3.668	-0.536	1.995	-0.008	-1.144	-1.379	0.006
4	B	4	ASN	0	-0.008	-0.013	5.986	-0.632	-0.632	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.029	0.027	8.105	-0.262	-0.262	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.016	-0.015	10.100	0.132	0.132	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.024	0.004	13.874	-0.049	-0.049	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.025	0.006	15.735	0.052	0.052	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.076	-0.054	16.664	0.028	0.028	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.020	0.022	20.842	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.849	0.920	23.591	0.196	0.196	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.035	-0.003	24.861	0.006	0.006	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.030	-0.012	26.469	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.864	-0.944	25.398	-0.168	-0.168	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.038	-0.012	22.408	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.023	0.025	22.255	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.010	-0.003	20.670	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.011	0.009	22.814	0.022	0.022	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.847	0.903	17.836	0.059	0.059	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.049	-0.013	22.900	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.015	-0.011	20.030	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.771	-0.866	20.975	0.117	0.117	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.034	0.005	18.779	0.008	0.008	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.001	0.002	17.491	0.032	0.032	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.947	-0.973	16.190	0.132	0.132	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.778	-0.864	15.109	-0.024	-0.024	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.001	0.001	13.435	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.915	0.965	11.489	-0.216	-0.216	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.791	0.895	10.413	0.112	0.112	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.068	-0.032	9.586	-0.046	-0.046	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.956	0.997	5.199	-0.736	-0.736	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.020	0.026	8.089	0.153	0.153	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.015	0.003	10.210	0.244	0.244	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.016	-0.016	10.916	0.029	0.029	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.005	0.006	14.613	-0.045	-0.045	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.014	-0.006	16.729	0.008	0.008	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.006	-0.026	20.516	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.008	0.020	22.917	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.028	0.030	26.194	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.021	-0.003	27.948	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.038	0.013	30.652	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.039	0.018	32.529	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.036	-0.007	26.547	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.864	0.939	29.083	-0.104	-0.104	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.003	-0.002	25.735	-0.018	-0.018	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.031	0.021	28.472	0.004	0.004	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.023	0.003	30.457	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.014	0.003	29.055	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.061	0.026	23.094	0.009	0.009	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.016	0.021	24.229	0.016	0.016	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.013	0.006	25.056	0.015	0.015	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.036	-0.029	23.536	0.011	0.011	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.013	-0.001	18.845	0.019	0.019	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.065	0.020	20.819	0.039	0.039	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.929	0.971	22.830	-0.120	-0.120	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.001	0.016	18.508	0.009	0.009	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.040	-0.014	17.891	0.028	0.028	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.021	-0.015	19.727	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.010	-0.006	22.819	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.038	0.029	20.494	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.015	0.021	19.782	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.043	-0.036	22.475	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.009	0.001	25.433	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.714	-0.835	20.656	0.285	0.285	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.019	-0.018	24.837	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.823	-0.895	26.663	0.114	0.114	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.913	-0.945	27.520	0.148	0.148	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.042	0.007	26.134	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.031	-0.014	28.408	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.022	0.002	31.717	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.043	-0.010	30.236	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.091	-0.056	28.727	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.021	0.002	32.484	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.052	-0.031	32.650	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.012	27.705	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.999	0.993	32.238	-0.048	-0.048	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.030	0.002	32.643	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.003	0.008	32.057	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.001	0.018	30.005	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.056	-0.056	24.808	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.001	0.030	24.725	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.022	0.016	18.283	0.006	0.006	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.007	0.007	20.040	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.039	0.018	16.496	0.057	0.057	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.017	0.020	14.551	-0.052	-0.052	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.029	-0.026	14.848	0.027	0.027	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.059	-0.040	12.618	0.094	0.094	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.030	-0.014	12.698	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.044	0.027	11.040	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.920	0.989	9.550	-0.747	-0.747	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.012	-0.005	11.407	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.028	-0.014	15.047	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.030	0.005	18.095	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.046	0.005	20.583	-0.034	-0.034	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.012	0.001	23.721	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.030	0.011	26.307	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.029	0.016	30.012	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.004	0.018	31.728	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.006	0.008	34.789	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.082	0.038	36.618	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.044	-0.018	37.528	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.751	0.871	36.748	-0.052	-0.052	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.008	0.013	41.225	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.797	-0.852	36.946	0.047	0.047	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.806	-0.909	40.601	0.012	0.012	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.026	-0.002	36.549	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.031	-0.018	37.386	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.022	0.004	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.031	-0.015	31.423	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.896	0.935	31.822	0.020	0.020	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.018	0.008	31.401	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.033	0.013	29.729	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.025	-0.013	26.269	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.840	-0.872	26.567	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.033	-0.009	24.939	0.003	0.003	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.028	-0.009	22.241	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.028	-0.010	21.616	-0.015	-0.015	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.035	0.006	22.133	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	119	HIS	0	0.020	0.016	17.199	0.024	0.024	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.828	-0.897	15.594	-0.153	-0.153	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.013	-0.008	12.767	-0.039	-0.039	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.010	0.027	15.174	0.071	0.071	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.004	0.015	14.857	-0.042	-0.042	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.004	-0.010	17.224	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.002	0.014	20.834	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.014	0.006	23.984	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.012	0.017	25.913	0.008	0.008	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.012	-0.026	28.895	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.006	0.019	30.045	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.039	0.017	31.858	0.008	0.008	0.000	0.000	0.000	0.000
131	B	131	ILE	0	-0.011	-0.013	31.454	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.073	-0.022	30.800	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.029	0.011	34.644	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.005	0.007	34.855	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.795	-0.903	35.972	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.054	-0.027	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.019	0.001	32.801	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.062	0.036	34.715	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.030	-0.032	30.808	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.017	-0.008	28.430	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.853	0.900	30.768	0.034	0.034	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.017	0.012	31.819	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.008	0.013	26.421	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.008	0.005	28.347	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.754	-0.831	29.537	-0.046	-0.046	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.114	-0.061	29.237	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.052	-0.013	23.400	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.900	0.956	25.415	0.036	0.036	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.019	0.018	19.857	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.046	-0.014	17.517	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.037	0.014	18.396	0.024	0.024	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.022	-0.010	16.559	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.022	-0.001	19.558	0.033	0.033	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.000	-0.001	20.025	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.026	-0.018	22.104	0.012	0.012	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.025	0.014	24.713	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.793	-0.891	26.241	0.006	0.006	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.867	0.912	29.007	0.031	0.031	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.014	-0.027	30.166	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.011	0.003	30.661	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.012	-0.014	25.549	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.760	-0.858	29.972	-0.041	-0.041	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.947	1.009	32.784	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.037	0.004	29.581	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.038	0.008	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.053	-0.028	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.008	-0.023	35.420	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.011	0.003	31.263	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.859	-0.883	34.217	-0.055	-0.055	0.000	0.000	0.000	0.000
170	B	215	HOH	0	-0.007	-0.019	31.569	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	218	HOH	0	-0.043	-0.048	38.275	0.001	0.001	0.000	0.000	0.000	0.000
172	B	222	HOH	0	-0.042	-0.033	27.691	0.000	0.000	0.000	0.000	0.000	0.000
173	B	225	HOH	0	-0.065	-0.043	11.931	0.039	0.039	0.000	0.000	0.000	0.000
174	B	226	HOH	0	-0.036	-0.030	38.952	0.002	0.002	0.000	0.000	0.000	0.000
175	B	229	HOH	0	-0.025	-0.027	12.450	-0.034	-0.034	0.000	0.000	0.000	0.000
176	B	235	HOH	0	-0.006	-0.011	33.814	0.001	0.001	0.000	0.000	0.000	0.000
177	B	251	HOH	0	-0.024	-0.023	22.368	0.005	0.005	0.000	0.000	0.000	0.000
178	B	254	HOH	0	-0.026	-0.035	13.732	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	256	HOH	0	-0.060	-0.058	34.027	0.002	0.002	0.000	0.000	0.000	0.000
180	B	259	HOH	0	-0.010	-0.012	28.610	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	263	HOH	0	-0.030	-0.023	31.220	0.002	0.002	0.000	0.000	0.000	0.000
182	B	265	HOH	0	-0.011	-0.034	19.584	-0.014	-0.014	0.000	0.000	0.000	0.000
183	B	266	HOH	0	-0.005	-0.016	23.964	0.008	0.008	0.000	0.000	0.000	0.000
184	B	267	HOH	0	-0.042	-0.030	34.841	0.001	0.001	0.000	0.000	0.000	0.000
185	B	270	HOH	0	-0.068	-0.051	29.177	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	277	HOH	0	-0.022	-0.010	27.397	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	280	HOH	0	0.022	-0.001	29.675	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	281	HOH	0	-0.032	-0.030	23.172	0.006	0.006	0.000	0.000	0.000	0.000
189	B	286	HOH	0	-0.070	-0.046	36.733	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	291	HOH	0	-0.062	-0.038	38.759	0.002	0.002	0.000	0.000	0.000	0.000
191	B	293	HOH	0	-0.024	-0.024	28.367	0.001	0.001	0.000	0.000	0.000	0.000
192	B	297	HOH	0	-0.016	-0.011	15.335	0.014	0.014	0.000	0.000	0.000	0.000
193	B	302	HOH	0	-0.018	-0.030	12.497	0.035	0.035	0.000	0.000	0.000	0.000
194	B	304	HOH	0	0.022	0.014	28.170	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	309	HOH	0	0.008	-0.014	28.071	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	317	HOH	0	-0.041	-0.031	34.154	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	319	HOH	0	-0.020	-0.002	29.620	0.003	0.003	0.000	0.000	0.000	0.000
198	B	326	HOH	0	-0.020	-0.013	31.765	0.002	0.002	0.000	0.000	0.000	0.000
199	B	332	HOH	0	0.000	-0.018	15.879	0.021	0.021	0.000	0.000	0.000	0.000
200	B	337	HOH	0	-0.025	-0.026	35.141	0.002	0.002	0.000	0.000	0.000	0.000
201	B	342	HOH	0	0.028	0.018	31.900	0.001	0.001	0.000	0.000	0.000	0.000
202	B	343	HOH	0	0.014	0.003	28.409	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	346	HOH	0	-0.014	-0.013	30.111	0.001	0.001	0.000	0.000	0.000	0.000
204	B	352	HOH	0	0.005	-0.005	30.621	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	357	HOH	0	-0.015	-0.028	28.747	0.000	0.000	0.000	0.000	0.000	0.000
206	B	359	HOH	0	0.011	0.002	34.561	0.001	0.001	0.000	0.000	0.000	0.000
207	B	370	HOH	0	-0.026	-0.018	29.109	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 )