FMO DATABASE

FMODB ID: Q822Y

Calculation Name: 7LGO-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7LGO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	180
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1125131.017881
FMO2-HF: Nuclear repulsion	1074815.810206
FMO2-HF: Total energy	-50315.207675
FMO2-MP2: Total energy	-50461.775345

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:PHE )

Summations of interaction energy for fragment #1(A:1:PHE )

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.
-1.292	0.534	-0.028	-0.593	-1.204	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.026

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	GLU	-1	-0.940	-0.964	3.750	-0.926	0.797	-0.027	-0.591	-1.105	0.002
4	A	4	GLN	0	0.015	0.004	5.136	0.003	0.106	-0.001	-0.002	-0.099	0.000
5	A	5	PRO	0	-0.025	-0.011	7.625	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.050	0.029	9.317	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.868	-0.917	11.308	-0.076	-0.076	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.031	-0.007	14.535	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.034	0.031	16.760	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.009	0.002	20.309	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.016	-0.001	23.534	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.027	0.002	25.895	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.004	0.017	29.493	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.050	0.029	31.051	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.027	-0.020	34.957	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.005	-0.009	38.435	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.003	0.006	36.754	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.046	0.019	38.253	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.006	0.004	35.194	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.737	-0.846	35.930	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.041	0.038	36.891	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.047	-0.031	30.523	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.842	0.927	33.164	0.057	0.057	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.006	-0.025	27.120	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.033	-0.018	28.661	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.044	-0.013	23.405	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.780	-0.864	23.876	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.014	-0.001	22.962	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.044	0.013	25.714	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.886	0.936	28.198	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.020	0.001	22.681	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.018	-0.001	26.889	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.827	-0.920	28.757	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.783	-0.818	29.104	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.009	-0.008	25.251	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.019	-0.012	29.913	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.005	0.019	33.083	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.033	-0.012	30.385	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.039	-0.003	32.531	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.024	0.026	35.207	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.016	-0.009	35.922	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.964	0.987	38.096	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.927	0.988	38.721	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.014	-0.016	41.221	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.005	-0.008	36.535	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.000	0.007	38.074	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.854	0.901	31.499	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.759	-0.890	31.505	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.027	0.002	27.778	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.908	0.948	25.503	0.098	0.098	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.020	-0.021	22.206	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.004	0.005	18.560	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.006	-0.011	16.926	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.042	0.049	9.493	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.018	-0.014	9.522	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.815	-0.885	12.143	-0.307	-0.307	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.008	14.266	0.066	0.066	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.003	-0.025	17.270	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.017	0.022	20.223	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.872	-0.918	21.892	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.064	-0.034	22.723	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.052	0.036	16.050	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.008	-0.009	18.691	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.003	-0.007	14.818	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.735	-0.836	14.178	0.148	0.148	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.022	-0.012	16.218	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.847	0.939	11.112	-0.184	-0.184	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.004	0.003	10.097	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.008	-0.003	15.380	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.028	0.026	18.133	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.037	0.009	20.808	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.031	0.034	22.384	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.000	0.027	17.806	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.913	0.984	23.704	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.817	0.885	26.915	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.089	0.021	25.432	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.004	-0.005	20.456	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.854	0.927	21.068	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.042	0.027	13.298	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.012	0.012	15.153	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.032	-0.041	18.731	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.893	0.991	19.040	0.166	0.166	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.024	-0.012	20.776	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.030	0.025	18.379	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.016	-0.009	21.091	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.031	-0.009	17.403	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.018	-0.003	16.522	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.016	0.000	19.095	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.013	-0.004	18.616	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.037	0.034	17.720	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.059	0.036	20.864	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.005	0.004	23.435	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.035	0.026	23.834	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	1.025	1.008	27.206	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.008	0.029	24.422	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.071	0.037	22.608	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.007	0.016	25.314	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.922	0.953	29.007	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.011	-0.003	24.922	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.074	0.027	24.764	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.053	-0.020	27.273	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	TRP	0	-0.050	-0.027	28.595	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.026	0.008	24.799	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.044	0.020	27.192	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.887	0.944	29.937	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.106	-0.032	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.021	0.005	26.439	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.048	-0.014	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.035	0.007	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.067	0.046	35.389	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.873	0.948	30.182	0.056	0.056	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.052	-0.021	35.249	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	-1	-0.909	-0.933	38.300	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	201	HOH	0	-0.001	-0.027	22.250	0.000	0.000	0.000	0.000	0.000	0.000
115	A	202	HOH	0	-0.019	-0.014	14.260	0.007	0.007	0.000	0.000	0.000	0.000
116	A	203	HOH	0	-0.015	-0.017	25.166	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	204	HOH	0	-0.052	-0.050	24.926	0.004	0.004	0.000	0.000	0.000	0.000
118	A	205	HOH	0	0.033	0.024	35.542	0.000	0.000	0.000	0.000	0.000	0.000
119	A	206	HOH	0	-0.035	-0.031	28.733	0.002	0.002	0.000	0.000	0.000	0.000
120	A	207	HOH	0	-0.020	-0.017	43.086	0.001	0.001	0.000	0.000	0.000	0.000
121	A	208	HOH	0	0.021	0.007	38.646	0.001	0.001	0.000	0.000	0.000	0.000
122	A	210	HOH	0	-0.005	-0.011	16.218	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	212	HOH	0	-0.011	-0.008	31.499	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	213	HOH	0	0.007	-0.002	34.845	0.002	0.002	0.000	0.000	0.000	0.000
125	A	214	HOH	0	-0.052	-0.040	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	215	HOH	0	-0.030	-0.023	30.791	0.000	0.000	0.000	0.000	0.000	0.000
127	A	216	HOH	0	-0.009	-0.017	18.632	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	217	HOH	0	-0.002	-0.005	35.116	0.000	0.000	0.000	0.000	0.000	0.000
129	A	219	HOH	0	-0.005	-0.008	15.802	0.008	0.008	0.000	0.000	0.000	0.000
130	A	220	HOH	0	-0.031	-0.028	27.782	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	221	HOH	0	0.029	0.025	26.700	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	222	HOH	0	-0.014	-0.012	33.319	0.002	0.002	0.000	0.000	0.000	0.000
133	A	223	HOH	0	-0.046	-0.042	29.538	0.001	0.001	0.000	0.000	0.000	0.000
134	A	224	HOH	0	-0.059	-0.043	15.465	0.017	0.017	0.000	0.000	0.000	0.000
135	A	225	HOH	0	-0.038	-0.037	32.718	0.003	0.003	0.000	0.000	0.000	0.000
136	A	226	HOH	0	-0.028	-0.019	14.306	0.021	0.021	0.000	0.000	0.000	0.000
137	A	227	HOH	0	-0.005	-0.011	24.870	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	228	HOH	0	-0.008	-0.012	19.237	0.003	0.003	0.000	0.000	0.000	0.000
139	A	229	HOH	0	-0.010	-0.010	33.155	0.001	0.001	0.000	0.000	0.000	0.000
140	A	230	HOH	0	0.034	0.023	35.898	0.000	0.000	0.000	0.000	0.000	0.000
141	A	233	HOH	0	-0.039	-0.041	26.299	0.001	0.001	0.000	0.000	0.000	0.000
142	A	234	HOH	0	-0.039	-0.025	29.282	0.003	0.003	0.000	0.000	0.000	0.000
143	A	235	HOH	0	-0.040	-0.027	41.044	0.001	0.001	0.000	0.000	0.000	0.000
144	A	236	HOH	0	-0.029	-0.021	27.606	0.000	0.000	0.000	0.000	0.000	0.000
145	A	237	HOH	0	-0.027	-0.030	27.592	0.001	0.001	0.000	0.000	0.000	0.000
146	A	238	HOH	0	-0.028	-0.020	39.778	0.000	0.000	0.000	0.000	0.000	0.000
147	A	239	HOH	0	-0.059	-0.041	25.920	0.003	0.003	0.000	0.000	0.000	0.000
148	A	241	HOH	0	0.006	-0.002	18.744	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	244	HOH	0	0.004	-0.006	21.526	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	245	HOH	0	-0.042	-0.028	37.646	0.001	0.001	0.000	0.000	0.000	0.000
151	A	246	HOH	0	0.007	0.009	27.787	0.002	0.002	0.000	0.000	0.000	0.000
152	A	248	HOH	0	-0.019	-0.023	33.088	0.001	0.001	0.000	0.000	0.000	0.000
153	A	249	HOH	0	-0.054	-0.055	13.908	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	250	HOH	0	-0.055	-0.043	21.276	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	251	HOH	0	-0.002	-0.008	14.998	0.010	0.010	0.000	0.000	0.000	0.000
156	A	252	HOH	0	0.022	0.008	30.261	0.001	0.001	0.000	0.000	0.000	0.000
157	A	253	HOH	0	0.030	0.013	32.784	0.001	0.001	0.000	0.000	0.000	0.000
158	A	254	HOH	0	0.038	0.024	33.259	0.000	0.000	0.000	0.000	0.000	0.000
159	A	255	HOH	0	0.025	0.010	28.295	0.001	0.001	0.000	0.000	0.000	0.000
160	A	256	HOH	0	0.015	0.006	33.035	0.000	0.000	0.000	0.000	0.000	0.000
161	A	257	HOH	0	-0.033	-0.021	22.801	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	259	HOH	0	-0.046	-0.044	20.703	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	260	HOH	0	-0.018	-0.013	29.046	0.004	0.004	0.000	0.000	0.000	0.000
164	A	262	HOH	0	-0.014	-0.007	34.234	0.002	0.002	0.000	0.000	0.000	0.000
165	A	263	HOH	0	0.017	0.012	37.367	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	264	HOH	0	0.006	-0.012	28.047	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	266	HOH	0	-0.011	-0.007	20.449	0.000	0.000	0.000	0.000	0.000	0.000
168	A	268	HOH	0	0.018	0.005	28.734	0.002	0.002	0.000	0.000	0.000	0.000
169	A	269	HOH	0	0.031	0.022	33.048	0.001	0.001	0.000	0.000	0.000	0.000
170	A	271	HOH	0	-0.027	-0.020	30.704	0.002	0.002	0.000	0.000	0.000	0.000
171	A	272	HOH	0	0.036	0.023	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	273	HOH	0	0.008	0.002	37.373	0.000	0.000	0.000	0.000	0.000	0.000
173	A	274	HOH	0	0.029	0.012	16.298	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	275	HOH	0	-0.015	-0.018	30.857	0.002	0.002	0.000	0.000	0.000	0.000
175	A	276	HOH	0	-0.042	-0.031	33.597	0.001	0.001	0.000	0.000	0.000	0.000
176	A	277	HOH	0	0.002	-0.003	19.685	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	278	HOH	0	0.038	0.029	27.080	0.000	0.000	0.000	0.000	0.000	0.000
178	A	279	HOH	0	0.051	0.034	27.589	0.001	0.001	0.000	0.000	0.000	0.000
179	A	281	HOH	0	0.001	-0.011	39.130	0.001	0.001	0.000	0.000	0.000	0.000
180	A	282	HOH	0	0.007	0.002	27.183	0.003	0.003	0.000	0.000	0.000	0.000

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