FMO DATABASE

FMODB ID: LL419

Calculation Name: 7KQO-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7KQO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-12-21

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	211
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1798289.110962
FMO2-HF: Nuclear repulsion	1731526.426533
FMO2-HF: Total energy	-66762.68443
FMO2-MP2: Total energy	-66957.045605

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(A:1:SER )

Summations of interaction energy for fragment #1(A: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.
1.215	3.459	0.002	-1.036	-1.21	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.014

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	A	3	VAL	0	0.011	0.008	3.650	-1.737	0.100	0.002	-0.963	-0.876	0.002
4	A	4	ASN	0	0.003	-0.015	4.657	1.194	1.303	-0.001	-0.005	-0.102	0.000
5	A	5	SER	0	0.032	0.006	7.675	0.055	0.055	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.017	0.016	8.681	0.229	0.229	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.008	-0.002	10.311	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.014	-0.006	12.976	0.085	0.085	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.078	-0.059	11.099	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	0.016	12.476	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.792	0.887	6.113	-1.694	-1.694	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.036	-0.003	11.188	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.041	0.010	11.078	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.828	-0.859	6.537	2.423	2.423	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.016	-0.015	6.129	0.693	0.693	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.007	0.017	7.417	-0.207	-0.207	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.035	0.023	4.419	-0.686	-0.651	-0.001	-0.008	-0.026	0.000
18	A	18	ILE	0	0.015	0.007	11.139	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.828	0.903	14.733	0.259	0.259	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.021	0.022	17.006	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.031	-0.030	19.121	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.811	-0.901	21.051	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.032	0.006	18.433	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.024	0.013	20.345	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.830	-0.904	22.268	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.811	-0.878	16.275	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.009	-0.006	17.637	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.812	0.889	18.702	0.132	0.132	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.898	0.961	17.998	0.349	0.349	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.029	-0.022	12.771	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.817	0.917	15.306	0.217	0.217	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.002	0.015	13.075	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.043	0.005	11.430	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.012	-0.016	13.329	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	0.006	14.330	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.012	0.006	16.043	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.014	-0.034	18.643	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.002	0.024	22.390	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.031	0.034	24.445	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.012	-0.009	26.913	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.051	0.020	30.033	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.002	0.003	31.667	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.010	0.007	27.762	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.873	0.947	31.051	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.019	0.008	27.970	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.051	0.041	31.370	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.028	0.004	32.193	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.028	0.027	29.468	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.040	0.007	22.767	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.018	0.025	26.192	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.019	0.000	27.500	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	-0.001	26.968	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.022	0.000	21.992	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.054	0.002	26.026	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.963	0.992	29.013	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.023	0.001	26.451	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.050	-0.017	26.151	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.041	-0.026	28.766	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.014	0.009	31.802	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.036	0.026	29.861	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.011	0.017	24.185	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.005	-0.007	29.119	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.020	0.018	32.267	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.692	-0.808	27.081	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.012	-0.002	29.532	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.817	-0.891	31.190	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.871	-0.896	33.590	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.058	0.033	28.397	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.047	-0.024	32.143	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.015	0.009	34.462	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.002	0.009	34.383	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.079	-0.046	31.897	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.012	0.011	34.394	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.055	-0.049	33.378	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.017	26.702	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.957	0.968	29.332	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.037	0.012	28.745	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.003	0.009	25.652	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.028	-0.007	24.566	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.020	-0.040	22.034	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.038	0.010	23.744	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.016	0.012	19.575	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.005	0.007	22.207	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.043	0.018	22.219	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.002	0.014	20.843	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.031	-0.033	21.863	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.036	-0.032	23.473	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.027	-0.011	21.267	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.028	0.014	17.371	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.857	0.947	16.617	0.220	0.220	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.029	0.015	16.675	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.009	-0.001	18.351	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.032	0.008	16.832	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.043	0.000	19.899	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.020	0.006	19.617	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.035	0.010	22.991	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.039	0.025	25.706	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.004	0.013	26.144	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.012	0.000	29.363	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.076	0.032	31.194	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.055	-0.020	33.789	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.825	0.906	34.140	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.009	0.005	36.663	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.791	-0.849	32.224	0.055	0.055	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.785	-0.894	32.270	0.103	0.103	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.044	0.013	27.696	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.036	-0.022	27.532	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.009	0.000	26.519	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.039	-0.022	23.015	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.876	0.936	19.309	-0.285	-0.285	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.011	-0.013	21.224	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.016	0.002	22.082	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.045	0.000	17.279	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.863	-0.917	17.178	0.256	0.256	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.025	0.006	17.444	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.042	-0.001	13.796	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.028	-0.008	12.798	0.067	0.067	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.025	0.014	13.375	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.046	-0.026	12.473	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.856	-0.927	7.154	0.175	0.175	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.002	-0.017	5.626	0.057	0.057	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.049	0.017	8.393	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.008	0.019	11.393	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.018	-0.005	13.868	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.010	0.012	16.548	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.033	0.018	18.949	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.018	0.028	20.051	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.024	-0.019	22.619	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.008	0.025	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.046	0.029	26.521	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.005	-0.017	28.903	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.073	-0.027	28.453	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.005	0.009	30.602	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.021	0.020	27.629	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.817	-0.916	27.930	0.080	0.080	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.013	-0.013	24.516	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.026	0.002	23.354	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.029	0.017	23.274	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.014	-0.027	22.287	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.003	-0.003	16.763	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.788	0.859	18.406	-0.255	-0.255	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.021	0.012	19.228	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.053	-0.006	15.713	0.038	0.038	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.036	0.022	14.209	0.050	0.050	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.781	-0.847	14.677	0.406	0.406	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.113	-0.064	16.428	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.059	-0.021	11.383	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.923	0.971	10.528	-0.482	-0.482	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.018	0.017	7.804	0.217	0.217	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.032	-0.002	3.661	0.552	0.794	0.003	-0.057	-0.189	0.000
151	A	151	VAL	0	0.017	0.003	7.142	-0.280	-0.280	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.018	0.018	6.202	0.123	0.123	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.010	-0.010	11.762	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.007	0.002	15.414	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.047	-0.029	18.246	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.016	-0.011	21.309	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.821	-0.914	24.557	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.896	0.928	23.671	0.056	0.056	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.009	-0.002	25.736	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.026	-0.011	24.515	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	-0.012	17.122	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.769	-0.867	22.245	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.931	0.997	24.329	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.024	-0.002	20.850	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.002	0.003	18.551	0.022	0.022	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.077	-0.057	20.808	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.082	-0.059	23.719	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.024	-0.011	16.221	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	LEU	-1	-0.869	-0.912	18.878	0.285	0.285	0.000	0.000	0.000	0.000
170	A	218	HOH	0	-0.063	-0.059	29.904	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	253	HOH	0	-0.068	-0.056	31.115	0.000	0.000	0.000	0.000	0.000	0.000
172	A	255	HOH	0	0.019	0.001	21.863	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	256	HOH	0	0.027	0.026	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	261	HOH	0	0.006	-0.005	25.269	0.004	0.004	0.000	0.000	0.000	0.000
175	A	262	HOH	0	-0.016	-0.012	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	265	HOH	0	-0.053	-0.041	33.644	0.001	0.001	0.000	0.000	0.000	0.000
177	A	266	HOH	0	-0.012	-0.015	34.384	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	267	HOH	0	-0.023	-0.021	18.214	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	269	HOH	0	0.002	-0.018	11.061	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	270	HOH	0	-0.006	-0.006	23.635	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	276	HOH	0	-0.007	-0.010	25.171	0.002	0.002	0.000	0.000	0.000	0.000
182	A	279	HOH	0	-0.013	-0.035	24.678	0.004	0.004	0.000	0.000	0.000	0.000
183	A	282	HOH	0	-0.016	-0.011	25.423	0.004	0.004	0.000	0.000	0.000	0.000
184	A	284	HOH	0	-0.038	-0.027	22.433	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	286	HOH	0	0.014	-0.002	14.150	0.034	0.034	0.000	0.000	0.000	0.000
186	A	292	HOH	0	-0.027	-0.016	11.412	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	300	HOH	0	-0.005	-0.016	11.035	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	308	HOH	0	-0.056	-0.039	40.022	0.000	0.000	0.000	0.000	0.000	0.000
189	A	318	HOH	0	-0.012	-0.007	34.395	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	319	HOH	0	-0.028	-0.021	29.406	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	324	HOH	0	-0.056	-0.046	37.013	0.001	0.001	0.000	0.000	0.000	0.000
192	A	325	HOH	0	-0.060	-0.047	28.591	0.001	0.001	0.000	0.000	0.000	0.000
193	A	328	HOH	0	-0.019	-0.021	13.224	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	331	HOH	0	-0.009	-0.019	25.672	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	336	HOH	0	-0.057	-0.056	7.966	-0.126	-0.126	0.000	0.000	0.000	0.000
196	A	343	HOH	0	0.023	0.015	27.563	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	350	HOH	0	-0.039	-0.032	31.854	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	353	HOH	0	0.013	-0.009	29.315	0.003	0.003	0.000	0.000	0.000	0.000
199	A	354	HOH	0	-0.013	-0.016	19.266	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	355	HOH	0	0.000	-0.022	4.541	-0.463	-0.442	-0.001	-0.003	-0.017	0.000
201	A	358	HOH	0	-0.001	-0.008	20.506	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	359	HOH	0	-0.002	0.001	17.143	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	370	HOH	0	-0.007	-0.011	12.568	0.052	0.052	0.000	0.000	0.000	0.000
204	A	375	HOH	0	-0.041	-0.042	32.136	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	388	HOH	0	-0.030	-0.023	12.216	0.009	0.009	0.000	0.000	0.000	0.000
206	A	389	HOH	0	-0.029	-0.020	29.047	0.003	0.003	0.000	0.000	0.000	0.000
207	A	393	HOH	0	-0.033	-0.023	21.477	0.003	0.003	0.000	0.000	0.000	0.000
208	A	399	HOH	0	0.019	0.009	14.876	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	401	HOH	0	-0.035	-0.036	27.176	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	491	HOH	0	0.010	0.003	36.908	0.000	0.000	0.000	0.000	0.000	0.000
211	A	536	HOH	0	-0.023	-0.020	37.729	-0.001	-0.001	0.000	0.000	0.000	0.000

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