FMO DATABASE

FMODB ID: 8JMLY

Calculation Name: 7KR0-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7KR0

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	208
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1794906.579302
FMO2-HF: Nuclear repulsion	1728470.505701
FMO2-HF: Total energy	-66436.073601
FMO2-MP2: Total energy	-66630.634041

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:2:GLU )

Summations of interaction energy for fragment #1(A:2:GLU )

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.
-4.665	-1.493	0.101	-1.356	-1.918	0.005

Interaction energy analysis for fragmet #1(A:2:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.947 / q_NPA : -0.976

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	4	ASN	0	-0.023	-0.020	3.649	-4.491	-2.481	-0.003	-0.889	-1.119	0.005
4	A	5	SER	0	0.025	0.017	2.860	-3.554	-2.678	0.105	-0.368	-0.614	0.000
5	A	6	PHE	0	0.000	0.002	4.807	-1.925	-1.837	-0.001	-0.009	-0.078	0.000
6	A	7	SER	0	0.016	-0.002	7.910	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.008	-0.016	10.272	-0.838	-0.838	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.072	-0.052	11.746	-0.917	-0.917	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.004	0.015	15.224	0.041	0.041	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.906	0.947	17.538	-13.427	-13.427	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.056	-0.011	18.901	-0.456	-0.456	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.048	-0.001	21.345	-0.255	-0.255	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.940	-0.977	20.289	13.094	13.094	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.037	-0.020	18.062	0.300	0.300	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.018	0.023	18.456	0.427	0.427	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.006	0.006	15.600	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.012	0.009	17.604	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.821	0.892	12.335	-19.325	-19.325	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.018	0.019	18.012	-0.561	-0.561	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.016	-0.027	15.758	0.314	0.314	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.804	-0.905	17.317	14.605	14.605	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.047	0.021	15.868	0.889	0.889	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.006	0.005	14.818	1.092	1.092	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.872	-0.941	13.853	19.378	19.378	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.815	-0.878	11.450	21.822	21.822	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.016	0.014	10.031	1.977	1.977	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.851	0.922	9.571	-15.537	-15.537	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.839	0.918	7.672	-17.278	-17.278	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.010	0.008	5.640	3.298	3.298	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.920	0.967	4.294	-34.214	-34.016	0.000	-0.090	-0.107	0.000
31	A	32	PRO	0	0.016	0.022	6.436	2.627	2.627	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.014	0.003	8.877	0.139	0.139	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.016	-0.018	10.539	-1.241	-1.241	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.005	0.014	13.715	0.282	0.282	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.010	0.001	15.380	-0.620	-0.620	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.020	-0.035	19.018	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.008	0.014	21.690	-0.253	-0.253	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.035	0.028	24.981	-0.294	-0.294	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.004	-0.009	26.965	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.022	0.005	30.137	0.221	0.221	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.004	0.003	32.494	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.018	0.001	26.503	0.074	0.074	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.862	0.933	29.173	-9.295	-9.295	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.053	0.022	25.894	-0.219	-0.219	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.037	0.029	27.617	0.214	0.214	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.007	-0.012	29.369	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.012	0.008	27.557	0.234	0.234	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.008	-0.011	21.305	0.225	0.225	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.017	0.025	22.765	0.477	0.477	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.016	0.001	24.032	0.250	0.250	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.045	-0.022	21.534	0.157	0.157	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.025	0.000	17.583	0.490	0.490	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.039	-0.002	20.216	0.677	0.677	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.945	0.977	22.577	-11.429	-11.429	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.028	-0.005	17.464	0.104	0.104	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.005	0.010	17.986	0.624	0.624	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.060	-0.042	19.779	0.198	0.198	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.003	0.002	22.857	-0.397	-0.397	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.059	0.045	21.295	-0.394	-0.394	0.000	0.000	0.000	0.000
60	A	61	MET	0	0.038	0.037	19.831	-0.416	-0.416	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.002	0.006	23.105	-0.352	-0.352	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.009	0.000	26.480	-0.355	-0.355	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.723	-0.834	22.024	13.751	13.751	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.026	-0.025	25.420	-0.172	-0.172	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.818	-0.885	27.455	9.405	9.405	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.890	-0.936	29.124	9.888	9.888	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.003	0.005	27.646	-0.142	-0.142	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.005	-0.007	29.779	-0.296	-0.296	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.037	-0.013	32.489	-0.293	-0.293	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.009	0.016	33.077	-0.314	-0.314	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.064	-0.035	30.913	-0.150	-0.150	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.022	0.036	33.573	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.045	-0.024	33.134	0.285	0.285	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.009	0.008	27.475	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.969	0.988	32.223	-9.494	-9.494	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.032	0.004	32.114	0.307	0.307	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.001	0.001	31.002	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.055	-0.022	29.762	0.140	0.140	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.017	-0.010	24.590	0.331	0.331	0.000	0.000	0.000	0.000
80	A	81	CYS	0	-0.056	0.009	25.118	-0.280	-0.280	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.003	0.007	19.283	0.414	0.414	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.008	0.020	20.939	-0.337	-0.337	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.056	0.033	18.010	1.315	1.315	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.011	0.010	15.042	-0.624	-0.624	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.044	-0.042	15.541	0.674	0.674	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.037	-0.034	13.763	0.656	0.656	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.054	-0.026	12.277	1.392	1.392	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.025	0.013	10.872	0.985	0.985	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.923	0.986	10.748	-23.140	-23.140	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.009	0.008	12.380	-1.433	-1.433	0.000	0.000	0.000	0.000
91	A	92	CYS	0	-0.006	-0.002	15.364	0.548	0.548	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.015	0.015	18.082	-0.645	-0.645	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.023	-0.008	20.323	-0.412	-0.412	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.026	0.007	22.780	-0.347	-0.347	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.043	0.010	25.379	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.036	0.020	28.866	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.001	0.011	30.125	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.005	-0.002	33.354	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.034	0.020	35.179	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.026	-0.004	35.594	-0.363	-0.363	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.825	0.911	38.028	-7.634	-7.634	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.011	0.014	40.074	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.770	-0.834	35.722	8.493	8.493	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.779	-0.880	38.961	7.746	7.746	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.078	0.029	33.991	0.252	0.252	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.081	-0.051	34.916	0.278	0.278	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.023	-0.013	34.206	0.171	0.171	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.028	-0.021	28.919	0.296	0.296	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.927	0.961	29.655	-9.148	-9.148	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.007	-0.006	29.357	0.192	0.192	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.002	-0.004	28.159	0.309	0.309	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.067	0.016	23.453	0.654	0.654	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.829	-0.896	24.533	10.209	10.209	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.071	-0.023	24.431	0.289	0.289	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.068	0.007	20.276	0.508	0.508	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.008	0.013	19.936	1.016	1.016	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.056	0.006	21.253	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.013	-0.010	16.216	1.179	1.179	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.903	-0.947	12.968	19.742	19.742	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.023	-0.003	10.076	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.043	0.012	13.257	0.523	0.523	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.004	0.022	11.986	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.003	-0.006	14.504	-0.444	-0.444	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.003	0.007	18.244	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.007	0.007	21.108	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.015	-0.002	23.975	-0.302	-0.302	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.019	-0.018	26.399	-0.190	-0.190	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.041	0.040	27.183	-0.363	-0.363	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.024	0.008	29.267	0.055	0.055	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.016	-0.023	30.194	-0.318	-0.318	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.073	-0.022	29.011	-0.242	-0.242	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.021	0.001	32.787	-0.195	-0.195	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.018	-0.002	32.318	-0.227	-0.227	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.834	-0.926	32.812	8.876	8.876	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.014	-0.013	29.093	0.182	0.182	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.041	0.009	29.219	0.326	0.326	0.000	0.000	0.000	0.000
137	A	138	HIS	0	0.003	0.004	30.808	0.127	0.127	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.018	-0.029	27.909	0.266	0.266	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.005	-0.002	23.957	0.316	0.316	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.926	0.965	26.764	-8.710	-8.710	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.027	0.027	29.060	0.062	0.062	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.068	-0.023	23.030	0.362	0.362	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.002	-0.003	24.321	0.303	0.303	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.893	-0.934	25.662	9.709	9.709	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.149	-0.071	26.938	-0.272	-0.272	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.060	-0.030	20.593	0.102	0.102	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.941	0.967	22.465	-10.844	-10.844	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.028	0.007	17.396	0.059	0.059	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.020	-0.002	14.171	-0.742	-0.742	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.025	0.010	15.373	0.778	0.778	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.007	-0.001	12.147	-0.182	-0.182	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.008	-0.010	15.333	0.174	0.174	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.006	-0.002	16.282	0.150	0.150	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.012	-0.016	18.275	-0.529	-0.529	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.014	-0.004	20.711	0.035	0.035	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.822	-0.908	22.015	9.919	9.919	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.902	0.927	24.488	-11.049	-11.049	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.064	-0.044	25.927	-0.274	-0.274	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.011	-0.004	27.014	-0.152	-0.152	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.006	0.002	20.295	-0.123	-0.123	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.804	-0.887	25.516	10.669	10.669	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.911	0.954	27.847	-9.179	-9.179	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.003	0.013	25.378	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.020	0.020	23.847	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.013	-0.012	26.589	-0.152	-0.152	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.055	-0.029	29.412	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.027	-0.031	25.697	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.073	-0.043	26.192	0.048	0.048	0.000	0.000	0.000	0.000
169	A	170	GLU	-2	-1.865	-1.903	29.816	16.990	16.990	0.000	0.000	0.000	0.000
170	A	225	HOH	0	-0.057	-0.040	20.648	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	235	HOH	0	-0.023	-0.025	36.200	0.106	0.106	0.000	0.000	0.000	0.000
172	A	243	HOH	0	0.040	0.023	34.794	0.054	0.054	0.000	0.000	0.000	0.000
173	A	259	HOH	0	0.003	-0.008	26.588	0.064	0.064	0.000	0.000	0.000	0.000
174	A	260	HOH	0	-0.043	-0.029	35.782	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	266	HOH	0	-0.012	-0.036	20.252	-0.165	-0.165	0.000	0.000	0.000	0.000
176	A	270	HOH	0	-0.030	-0.033	18.042	-0.305	-0.305	0.000	0.000	0.000	0.000
177	A	275	HOH	0	-0.027	-0.011	23.483	0.017	0.017	0.000	0.000	0.000	0.000
178	A	280	HOH	0	-0.044	-0.043	22.804	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	281	HOH	0	-0.017	-0.015	27.216	0.080	0.080	0.000	0.000	0.000	0.000
180	A	282	HOH	0	-0.020	-0.021	36.130	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	284	HOH	0	0.025	0.005	27.876	0.076	0.076	0.000	0.000	0.000	0.000
182	A	288	HOH	0	0.038	0.021	28.242	0.156	0.156	0.000	0.000	0.000	0.000
183	A	292	HOH	0	-0.030	-0.024	28.643	-0.181	-0.181	0.000	0.000	0.000	0.000
184	A	306	HOH	0	-0.036	-0.040	32.875	0.033	0.033	0.000	0.000	0.000	0.000
185	A	309	HOH	0	-0.038	-0.029	20.468	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	317	HOH	0	-0.031	-0.022	36.825	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	319	HOH	0	-0.006	-0.010	27.186	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	323	HOH	0	-0.037	-0.026	34.446	-0.117	-0.117	0.000	0.000	0.000	0.000
189	A	324	HOH	0	-0.021	-0.032	10.490	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	326	HOH	0	-0.034	-0.031	30.344	-0.125	-0.125	0.000	0.000	0.000	0.000
191	A	327	HOH	0	-0.038	-0.031	23.303	-0.231	-0.231	0.000	0.000	0.000	0.000
192	A	328	HOH	0	-0.007	-0.007	30.109	0.103	0.103	0.000	0.000	0.000	0.000
193	A	332	HOH	0	0.031	0.016	22.768	0.171	0.171	0.000	0.000	0.000	0.000
194	A	333	HOH	0	0.019	0.006	24.719	0.231	0.231	0.000	0.000	0.000	0.000
195	A	338	HOH	0	0.008	-0.005	33.615	0.086	0.086	0.000	0.000	0.000	0.000
196	A	342	HOH	0	-0.029	-0.029	23.923	0.137	0.137	0.000	0.000	0.000	0.000
197	A	343	HOH	0	-0.016	-0.008	30.633	-0.059	-0.059	0.000	0.000	0.000	0.000
198	A	359	HOH	0	-0.003	-0.011	28.023	-0.172	-0.172	0.000	0.000	0.000	0.000
199	A	362	HOH	0	-0.023	-0.004	27.445	0.118	0.118	0.000	0.000	0.000	0.000
200	A	366	HOH	0	-0.017	-0.030	27.656	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	372	HOH	0	0.026	0.017	30.750	0.114	0.114	0.000	0.000	0.000	0.000
202	A	378	HOH	0	0.007	-0.002	25.382	0.142	0.142	0.000	0.000	0.000	0.000
203	A	389	HOH	0	0.009	-0.013	33.385	0.088	0.088	0.000	0.000	0.000	0.000
204	A	390	HOH	0	-0.003	-0.012	27.028	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	407	HOH	0	0.024	0.020	28.379	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	441	HOH	0	-0.008	-0.017	30.801	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	465	HOH	0	-0.020	-0.021	34.067	0.051	0.051	0.000	0.000	0.000	0.000
208	A	471	HOH	0	-0.027	-0.007	34.137	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU )