FMO DATABASE

FMODB ID: P9812

Calculation Name: 3WVA-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVA

Chain ID: A

ChEMBL ID:

UniProt ID: Q58649

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2200500.194761
FMO2-HF: Nuclear repulsion	2124538.056239
FMO2-HF: Total energy	-75962.138522
FMO2-MP2: Total energy	-76180.941259

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:0:ACE)

Summations of interaction energy for fragment #1(A:0:ACE)

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.
0.916	1.796	0.018	-0.383	-0.515	0

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.011

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].
3	A	2	ILE	0	0.023	0.033	3.834	1.198	1.883	-0.010	-0.263	-0.411
4	A	3	THR	0	-0.022	-0.009	5.949	0.046	0.046	0.000	0.000	0.000
5	A	4	VAL	0	0.019	-0.002	8.468	0.148	0.148	0.000	0.000	0.000
6	A	5	ALA	0	0.000	0.005	12.196	-0.002	-0.002	0.000	0.000	0.000
7	A	6	THR	0	-0.027	-0.048	15.027	0.012	0.012	0.000	0.000	0.000
8	A	7	ALA	0	0.026	0.024	18.692	0.008	0.008	0.000	0.000	0.000
9	A	8	GLU	-1	-0.705	-0.786	21.468	-0.149	-0.149	0.000	0.000	0.000
10	A	9	CYS	0	-0.063	0.038	24.653	0.010	0.010	0.000	0.000	0.000
11	A	10	PHE	0	0.032	0.019	28.355	-0.005	-0.005	0.000	0.000	0.000
12	A	11	THR	0	0.051	-0.006	24.874	0.005	0.005	0.000	0.000	0.000
13	A	12	HIS	0	-0.051	-0.022	26.556	-0.005	-0.005	0.000	0.000	0.000
14	A	13	ALA	0	0.024	0.015	22.224	-0.002	-0.002	0.000	0.000	0.000
15	A	14	ASN	0	0.067	0.023	22.029	-0.031	-0.031	0.000	0.000	0.000
16	A	15	ILE	0	-0.009	0.017	19.785	-0.015	-0.015	0.000	0.000	0.000
17	A	16	GLY	0	0.051	0.003	17.863	-0.028	-0.028	0.000	0.000	0.000
18	A	17	LEU	0	-0.034	-0.015	17.625	-0.035	-0.035	0.000	0.000	0.000
19	A	18	THR	0	-0.013	-0.007	19.293	-0.016	-0.016	0.000	0.000	0.000
20	A	19	ILE	0	0.003	0.005	14.184	-0.019	-0.019	0.000	0.000	0.000
21	A	20	HIS	0	0.016	0.011	14.608	-0.093	-0.093	0.000	0.000	0.000
22	A	21	LYS	1	0.870	0.929	15.597	0.154	0.154	0.000	0.000	0.000
23	A	22	ALA	0	-0.001	0.006	16.811	-0.002	-0.002	0.000	0.000	0.000
24	A	23	ALA	0	0.028	0.016	11.747	0.006	0.006	0.000	0.000	0.000
25	A	24	ALA	0	-0.044	-0.017	13.203	-0.055	-0.055	0.000	0.000	0.000
26	A	25	GLY	0	0.008	0.021	14.729	0.031	0.031	0.000	0.000	0.000
27	A	26	TYR	0	-0.084	-0.038	17.340	0.035	0.035	0.000	0.000	0.000
28	A	27	GLU	-1	-0.952	-0.982	20.485	-0.174	-0.174	0.000	0.000	0.000
29	A	28	ASP	-1	-0.870	-0.889	23.436	-0.125	-0.125	0.000	0.000	0.000
30	A	29	PHE	0	-0.047	-0.024	20.260	-0.008	-0.008	0.000	0.000	0.000
31	A	30	GLU	-1	-0.900	-0.938	24.967	-0.114	-0.114	0.000	0.000	0.000
32	A	31	PHE	0	-0.005	-0.028	24.114	0.012	0.012	0.000	0.000	0.000
33	A	32	LYS	1	0.904	0.969	22.015	0.191	0.191	0.000	0.000	0.000
34	A	33	TYR	0	-0.025	-0.005	24.073	-0.006	-0.006	0.000	0.000	0.000
35	A	34	LEU	0	-0.029	0.005	23.815	0.006	0.006	0.000	0.000	0.000
36	A	35	PHE	0	-0.032	-0.015	17.916	-0.007	-0.007	0.000	0.000	0.000
37	A	36	SER	0	0.053	0.054	21.874	0.008	0.008	0.000	0.000	0.000
38	A	37	GLU	-1	-0.808	-0.918	21.043	-0.230	-0.230	0.000	0.000	0.000
39	A	38	GLU	-1	-0.873	-0.936	19.366	-0.229	-0.229	0.000	0.000	0.000
40	A	39	ASP	-1	-0.782	-0.875	17.591	-0.263	-0.263	0.000	0.000	0.000
41	A	40	LEU	0	-0.062	-0.028	16.403	-0.058	-0.058	0.000	0.000	0.000
42	A	41	LYS	1	0.946	0.983	15.192	0.205	0.205	0.000	0.000	0.000
43	A	42	LEU	0	0.026	0.031	12.969	-0.094	-0.094	0.000	0.000	0.000
44	A	43	MET	0	-0.035	-0.015	11.597	-0.143	-0.143	0.000	0.000	0.000
45	A	44	LYS	1	0.794	0.889	11.297	0.372	0.372	0.000	0.000	0.000
46	A	45	ASN	0	-0.025	0.019	7.348	-0.352	-0.352	0.000	0.000	0.000
47	A	46	VAL	0	-0.019	-0.002	6.996	-0.415	-0.415	0.000	0.000	0.000
48	A	47	ARG	1	0.883	0.949	5.707	0.702	0.702	0.000	0.000	0.000
49	A	48	VAL	0	-0.005	-0.013	9.189	0.097	0.097	0.000	0.000	0.000
50	A	49	ILE	0	-0.042	-0.012	8.477	0.004	0.004	0.000	0.000	0.000
51	A	50	SER	0	0.009	-0.020	12.293	0.043	0.043	0.000	0.000	0.000
52	A	51	ALA	0	0.051	0.044	16.058	-0.016	-0.016	0.000	0.000	0.000
53	A	52	MET	0	-0.051	-0.015	18.862	0.016	0.016	0.000	0.000	0.000
54	A	53	PHE	0	-0.005	-0.003	21.987	0.005	0.005	0.000	0.000	0.000
55	A	54	VAL	0	-0.020	-0.014	24.572	0.007	0.007	0.000	0.000	0.000
56	A	55	PRO	0	0.082	0.034	27.191	0.005	0.005	0.000	0.000	0.000
57	A	56	SER	0	0.022	0.033	30.584	0.005	0.005	0.000	0.000	0.000
58	A	57	ILE	0	0.093	0.036	30.440	-0.002	-0.002	0.000	0.000	0.000
59	A	58	ILE	0	0.061	0.029	30.848	0.001	0.001	0.000	0.000	0.000
60	A	59	GLY	0	-0.013	-0.018	29.213	0.003	0.003	0.000	0.000	0.000
61	A	60	VAL	0	0.034	0.012	25.889	0.000	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.839	-0.908	26.151	-0.010	-0.010	0.000	0.000	0.000
63	A	62	LYS	1	0.889	0.944	27.437	0.017	0.017	0.000	0.000	0.000
64	A	63	LEU	0	-0.058	-0.020	22.940	0.004	0.004	0.000	0.000	0.000
65	A	64	LEU	0	0.022	-0.003	20.508	0.002	0.002	0.000	0.000	0.000
66	A	65	ASP	-1	-0.846	-0.878	23.172	0.022	0.022	0.000	0.000	0.000
67	A	66	ILE	0	-0.018	0.000	24.631	0.004	0.004	0.000	0.000	0.000
68	A	67	LYS	1	0.907	0.953	27.385	0.005	0.005	0.000	0.000	0.000
69	A	68	LEU	0	-0.049	-0.029	28.443	-0.001	-0.001	0.000	0.000	0.000
70	A	69	PRO	0	0.012	0.010	31.962	0.002	0.002	0.000	0.000	0.000
71	A	70	GLU	-1	-0.834	-0.913	35.333	-0.015	-0.015	0.000	0.000	0.000
72	A	71	PRO	0	0.007	0.008	37.311	-0.002	-0.002	0.000	0.000	0.000
73	A	72	ASP	-1	-0.778	-0.874	38.498	-0.023	-0.023	0.000	0.000	0.000
74	A	73	PHE	0	-0.036	-0.015	40.369	0.001	0.001	0.000	0.000	0.000
75	A	74	ASN	0	0.017	0.009	41.122	0.000	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.018	-0.035	37.391	-0.001	-0.001	0.000	0.000	0.000
77	A	76	LYS	1	0.929	0.969	39.857	0.028	0.028	0.000	0.000	0.000
78	A	77	TYR	0	0.012	0.017	37.152	0.001	0.001	0.000	0.000	0.000
79	A	78	ALA	0	-0.008	-0.010	33.913	-0.004	-0.004	0.000	0.000	0.000
80	A	79	LYS	1	0.825	0.907	29.429	0.052	0.052	0.000	0.000	0.000
81	A	80	ALA	0	0.004	-0.003	35.026	-0.004	-0.004	0.000	0.000	0.000
82	A	81	TYR	0	-0.073	-0.041	32.445	0.002	0.002	0.000	0.000	0.000
83	A	82	SER	0	0.006	0.015	37.095	-0.002	-0.002	0.000	0.000	0.000
84	A	83	GLU	-1	-0.775	-0.872	35.892	-0.042	-0.042	0.000	0.000	0.000
85	A	84	GLU	-1	-0.997	-0.976	34.934	-0.023	-0.023	0.000	0.000	0.000
86	A	85	LYS	1	0.889	0.919	34.583	0.019	0.019	0.000	0.000	0.000
87	A	86	ASP	-1	-0.675	-0.809	32.168	-0.048	-0.048	0.000	0.000	0.000
88	A	87	LEU	0	0.015	-0.015	30.407	-0.004	-0.004	0.000	0.000	0.000
89	A	88	GLU	-1	-0.761	-0.791	29.539	-0.019	-0.019	0.000	0.000	0.000
90	A	89	VAL	0	0.062	0.013	28.735	0.001	0.001	0.000	0.000	0.000
91	A	90	ALA	0	-0.026	0.002	26.222	-0.002	-0.002	0.000	0.000	0.000
92	A	91	LYS	1	0.905	0.949	24.718	0.028	0.028	0.000	0.000	0.000
93	A	92	LEU	0	-0.058	-0.001	24.323	0.001	0.001	0.000	0.000	0.000
94	A	93	MET	0	-0.016	-0.020	23.753	0.005	0.005	0.000	0.000	0.000
95	A	94	ALA	0	0.011	0.021	20.460	-0.003	-0.003	0.000	0.000	0.000
96	A	95	GLU	-1	-0.763	-0.883	19.511	-0.009	-0.009	0.000	0.000	0.000
97	A	96	GLY	0	0.033	0.019	20.125	0.011	0.011	0.000	0.000	0.000
98	A	97	LEU	0	0.015	0.006	17.244	0.010	0.010	0.000	0.000	0.000
99	A	98	LYS	1	0.801	0.932	13.259	0.029	0.029	0.000	0.000	0.000
100	A	99	LYS	1	0.971	0.990	15.364	-0.028	-0.028	0.000	0.000	0.000
101	A	100	LYS	1	0.766	0.891	17.017	-0.002	-0.002	0.000	0.000	0.000
102	A	101	LEU	0	-0.017	-0.017	13.452	0.015	0.015	0.000	0.000	0.000
103	A	102	ASN	0	0.037	0.050	10.639	-0.031	-0.031	0.000	0.000	0.000
104	A	103	VAL	0	-0.018	0.028	10.152	0.042	0.042	0.000	0.000	0.000
105	A	104	ASN	0	0.001	-0.001	7.417	-0.110	-0.110	0.000	0.000	0.000
106	A	105	ILE	0	0.000	0.000	10.770	0.037	0.037	0.000	0.000	0.000
107	A	106	SER	0	-0.038	-0.021	13.699	-0.028	-0.028	0.000	0.000	0.000
108	A	107	ILE	0	0.003	-0.005	16.588	0.010	0.010	0.000	0.000	0.000
109	A	108	GLY	0	0.016	0.024	19.659	0.002	0.002	0.000	0.000	0.000
110	A	109	SER	0	-0.021	-0.038	23.032	0.002	0.002	0.000	0.000	0.000
111	A	110	THR	0	-0.110	-0.073	26.087	0.002	0.002	0.000	0.000	0.000
112	A	111	ALA	0	0.038	0.021	29.638	0.000	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.030	0.023	33.035	-0.001	-0.001	0.000	0.000	0.000
114	A	113	VAL	0	-0.024	-0.002	36.364	-0.002	-0.002	0.000	0.000	0.000
115	A	114	GLY	0	0.025	0.026	38.383	0.002	0.002	0.000	0.000	0.000
116	A	115	ARG	1	0.853	0.915	34.746	0.043	0.043	0.000	0.000	0.000
117	A	116	GLY	0	0.017	0.007	32.524	-0.006	-0.006	0.000	0.000	0.000
118	A	117	ALA	0	-0.063	-0.015	29.337	0.001	0.001	0.000	0.000	0.000
119	A	118	ILE	0	0.024	-0.002	23.794	-0.004	-0.004	0.000	0.000	0.000
120	A	119	CYS	0	-0.077	-0.012	23.319	0.008	0.008	0.000	0.000	0.000
121	A	120	ILE	0	0.005	-0.002	18.053	-0.009	-0.009	0.000	0.000	0.000
122	A	121	LEU	0	-0.018	-0.005	17.972	0.010	0.010	0.000	0.000	0.000
123	A	122	THR	0	0.012	-0.038	14.599	-0.009	-0.009	0.000	0.000	0.000
124	A	123	ASP	-1	-0.696	-0.797	10.956	-0.003	-0.003	0.000	0.000	0.000
125	A	124	ASN	0	-0.097	-0.029	13.882	0.059	0.059	0.000	0.000	0.000
126	A	125	ASN	0	-0.017	-0.009	17.280	0.020	0.020	0.000	0.000	0.000
127	A	126	ARG	1	0.930	0.960	19.272	0.017	0.017	0.000	0.000	0.000
128	A	127	TYR	0	-0.109	-0.083	19.119	0.007	0.007	0.000	0.000	0.000
129	A	128	LEU	0	-0.012	-0.020	23.582	-0.004	-0.004	0.000	0.000	0.000
130	A	129	PHE	0	-0.002	-0.006	23.652	0.006	0.006	0.000	0.000	0.000
131	A	130	THR	0	0.079	0.049	28.802	-0.002	-0.002	0.000	0.000	0.000
132	A	131	SER	0	-0.057	-0.041	31.056	-0.004	-0.004	0.000	0.000	0.000
133	A	132	ASP	-1	-0.746	-0.866	32.014	-0.067	-0.067	0.000	0.000	0.000
134	A	133	VAL	0	-0.048	-0.007	34.956	0.004	0.004	0.000	0.000	0.000
135	A	134	TYR	0	0.035	0.018	36.640	-0.001	-0.001	0.000	0.000	0.000
136	A	135	ALA	0	-0.005	-0.007	37.386	0.000	0.000	0.000	0.000	0.000
137	A	136	ASN	0	0.016	-0.010	39.435	0.001	0.001	0.000	0.000	0.000
138	A	137	LEU	0	-0.014	-0.008	35.296	0.000	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.012	0.016	38.581	0.000	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.005	-0.024	41.826	0.000	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.041	-0.006	39.595	0.000	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.824	-0.893	41.252	-0.039	-0.039	0.000	0.000	0.000
143	A	142	ASN	0	-0.004	-0.008	39.647	-0.001	-0.001	0.000	0.000	0.000
144	A	143	ILE	0	-0.021	-0.007	35.847	-0.004	-0.004	0.000	0.000	0.000
145	A	144	LYS	1	1.030	1.029	35.166	0.068	0.068	0.000	0.000	0.000
146	A	145	GLU	-1	-0.825	-0.919	34.633	-0.063	-0.063	0.000	0.000	0.000
147	A	146	ARG	1	0.869	0.918	33.316	0.051	0.051	0.000	0.000	0.000
148	A	147	GLN	0	0.003	0.018	30.290	-0.011	-0.011	0.000	0.000	0.000
149	A	148	LYS	1	0.924	0.966	29.971	0.090	0.090	0.000	0.000	0.000
150	A	149	ASN	0	0.016	0.014	29.890	-0.006	-0.006	0.000	0.000	0.000
151	A	150	GLY	0	0.015	0.001	29.009	-0.004	-0.004	0.000	0.000	0.000
152	A	151	ILE	0	-0.016	-0.010	24.619	-0.008	-0.008	0.000	0.000	0.000
153	A	152	GLU	-1	-0.837	-0.903	25.052	-0.121	-0.121	0.000	0.000	0.000
154	A	153	LYS	1	0.780	0.873	25.801	0.069	0.069	0.000	0.000	0.000
155	A	154	GLY	0	0.011	-0.008	23.826	-0.003	-0.003	0.000	0.000	0.000
156	A	155	ILE	0	0.013	0.017	20.094	-0.014	-0.014	0.000	0.000	0.000
157	A	156	LYS	1	0.918	0.970	21.118	0.104	0.104	0.000	0.000	0.000
158	A	157	ARG	1	0.831	0.875	22.348	0.104	0.104	0.000	0.000	0.000
159	A	158	PHE	0	0.040	0.016	13.575	0.002	0.002	0.000	0.000	0.000
160	A	159	LEU	0	0.019	0.007	17.262	-0.022	-0.022	0.000	0.000	0.000
161	A	160	GLU	-1	-0.865	-0.901	18.298	-0.127	-0.127	0.000	0.000	0.000
162	A	161	ILE	0	-0.048	-0.028	16.610	0.009	0.009	0.000	0.000	0.000
163	A	162	LEU	0	-0.007	0.010	11.487	0.007	0.007	0.000	0.000	0.000
164	A	163	LYS	1	0.870	0.913	14.440	0.197	0.197	0.000	0.000	0.000
165	A	164	LYS	1	0.918	0.985	16.546	0.127	0.127	0.000	0.000	0.000
166	A	165	GLU	-1	-0.747	-0.815	15.056	-0.083	-0.083	0.000	0.000	0.000
167	A	166	TYR	0	-0.070	-0.054	9.436	0.015	0.015	0.000	0.000	0.000
168	A	167	PHE	-1	-0.844	-0.903	9.735	-0.250	-0.250	0.000	0.000	0.000
169	A	201	HOH	0	-0.024	-0.017	33.640	0.001	0.001	0.000	0.000	0.000
170	A	202	HOH	0	0.004	-0.005	12.091	-0.021	-0.021	0.000	0.000	0.000
171	A	203	HOH	0	-0.020	-0.030	35.365	-0.001	-0.001	0.000	0.000	0.000
172	A	204	HOH	0	0.008	0.003	33.791	0.001	0.001	0.000	0.000	0.000
173	A	205	HOH	0	-0.027	-0.027	32.053	0.002	0.002	0.000	0.000	0.000
174	A	206	HOH	0	-0.005	-0.002	38.670	0.000	0.000	0.000	0.000	0.000
175	A	207	HOH	0	0.008	0.012	11.449	-0.003	-0.003	0.000	0.000	0.000
176	A	208	HOH	0	-0.014	-0.010	23.877	-0.001	-0.001	0.000	0.000	0.000
177	A	209	HOH	0	-0.020	-0.012	28.654	0.003	0.003	0.000	0.000	0.000
178	A	210	HOH	0	0.009	0.000	28.536	-0.001	-0.001	0.000	0.000	0.000
179	A	211	HOH	0	0.037	0.018	26.538	-0.003	-0.003	0.000	0.000	0.000
180	A	212	HOH	0	-0.001	-0.003	13.619	0.022	0.022	0.000	0.000	0.000
181	A	213	HOH	0	-0.006	-0.024	23.412	0.000	0.000	0.000	0.000	0.000
182	A	214	HOH	0	-0.022	-0.056	27.208	-0.005	-0.005	0.000	0.000	0.000
183	A	215	HOH	0	-0.017	-0.016	11.470	0.036	0.036	0.000	0.000	0.000
184	A	217	HOH	0	0.035	0.020	35.271	-0.001	-0.001	0.000	0.000	0.000
185	A	218	HOH	0	-0.011	-0.009	18.270	-0.002	-0.002	0.000	0.000	0.000
186	A	219	HOH	0	-0.008	0.009	45.464	0.000	0.000	0.000	0.000	0.000
187	A	220	HOH	0	-0.052	-0.051	20.905	0.005	0.005	0.000	0.000	0.000
188	A	222	HOH	0	-0.027	-0.022	32.482	0.001	0.001	0.000	0.000	0.000
189	A	224	HOH	0	0.010	0.013	29.309	0.000	0.000	0.000	0.000	0.000
190	A	225	HOH	0	-0.039	-0.027	19.576	-0.008	-0.008	0.000	0.000	0.000
191	A	226	HOH	0	0.012	0.007	24.716	-0.001	-0.001	0.000	0.000	0.000
192	A	227	HOH	0	-0.058	-0.049	22.397	0.001	0.001	0.000	0.000	0.000
193	A	228	HOH	0	-0.017	-0.019	10.528	0.000	0.000	0.000	0.000	0.000
194	A	230	HOH	0	0.023	0.008	31.775	-0.002	-0.002	0.000	0.000	0.000
195	A	231	HOH	0	0.030	0.001	39.787	0.001	0.001	0.000	0.000	0.000
196	A	232	HOH	0	-0.033	-0.023	20.383	0.006	0.006	0.000	0.000	0.000
197	A	233	HOH	0	0.002	-0.003	25.348	-0.003	-0.003	0.000	0.000	0.000
198	A	234	HOH	0	-0.002	-0.008	10.142	-0.022	-0.022	0.000	0.000	0.000
199	A	235	HOH	0	0.034	0.022	40.302	0.000	0.000	0.000	0.000	0.000
200	A	236	HOH	0	-0.029	-0.029	29.171	0.000	0.000	0.000	0.000	0.000
201	A	237	HOH	0	0.045	0.024	26.193	-0.006	-0.006	0.000	0.000	0.000
202	A	238	HOH	0	0.032	0.032	30.761	0.001	0.001	0.000	0.000	0.000
203	A	239	HOH	0	-0.017	-0.007	27.368	0.000	0.000	0.000	0.000	0.000
204	A	240	HOH	0	0.027	0.022	23.312	-0.007	-0.007	0.000	0.000	0.000
205	A	241	HOH	0	-0.038	-0.028	8.925	0.029	0.029	0.000	0.000	0.000
206	A	242	HOH	0	-0.030	-0.040	37.751	-0.001	-0.001	0.000	0.000	0.000
207	A	243	HOH	0	-0.037	-0.036	11.495	-0.020	-0.020	0.000	0.000	0.000
208	A	244	HOH	0	0.026	0.027	24.422	-0.005	-0.005	0.000	0.000	0.000
209	A	245	HOH	0	-0.025	-0.014	22.922	0.001	0.001	0.000	0.000	0.000
210	A	246	HOH	0	-0.034	-0.020	29.253	-0.002	-0.002	0.000	0.000	0.000
211	A	247	HOH	0	0.009	0.014	34.456	-0.001	-0.001	0.000	0.000	0.000
212	A	248	HOH	0	0.058	0.033	42.612	0.000	0.000	0.000	0.000	0.000
213	A	250	HOH	0	-0.030	-0.028	28.243	-0.001	-0.001	0.000	0.000	0.000
214	A	251	HOH	0	-0.014	-0.009	29.927	0.003	0.003	0.000	0.000	0.000
215	A	252	HOH	0	0.026	0.021	44.996	-0.001	-0.001	0.000	0.000	0.000
216	A	254	HOH	0	-0.019	-0.014	24.124	0.001	0.001	0.000	0.000	0.000
217	A	255	HOH	0	-0.024	-0.024	34.972	-0.002	-0.002	0.000	0.000	0.000
218	A	256	HOH	0	-0.010	-0.022	29.554	0.000	0.000	0.000	0.000	0.000
219	A	258	HOH	0	-0.037	-0.038	8.285	0.119	0.119	0.000	0.000	0.000
220	A	259	HOH	0	-0.060	-0.043	25.492	0.004	0.004	0.000	0.000	0.000
221	A	260	HOH	0	-0.027	-0.019	30.101	0.000	0.000	0.000	0.000	0.000
222	A	262	HOH	0	0.024	0.018	44.270	0.000	0.000	0.000	0.000	0.000
223	A	266	HOH	0	0.036	0.018	3.048	0.010	0.191	0.029	-0.112	-0.098
224	A	268	HOH	0	0.024	0.018	21.936	-0.006	-0.006	0.000	0.000	0.000
225	A	269	HOH	0	-0.010	0.009	19.442	0.006	0.006	0.000	0.000	0.000
226	A	270	HOH	0	0.021	0.008	46.588	0.000	0.000	0.000	0.000	0.000
227	A	273	HOH	0	-0.034	-0.030	21.854	0.008	0.008	0.000	0.000	0.000
228	A	274	HOH	0	0.012	0.000	18.268	-0.014	-0.014	0.000	0.000	0.000
229	A	275	HOH	0	0.012	0.006	45.852	-0.001	-0.001	0.000	0.000	0.000
230	A	276	HOH	0	0.037	0.022	39.834	-0.001	-0.001	0.000	0.000	0.000
231	A	277	HOH	0	-0.037	-0.022	17.824	0.001	0.001	0.000	0.000	0.000
232	A	279	HOH	0	0.018	0.008	23.335	-0.005	-0.005	0.000	0.000	0.000
233	A	280	HOH	0	-0.021	-0.017	41.395	0.000	0.000	0.000	0.000	0.000
234	A	281	HOH	0	-0.037	-0.034	35.854	0.000	0.000	0.000	0.000	0.000
235	A	282	HOH	0	0.010	-0.006	23.960	0.001	0.001	0.000	0.000	0.000
236	A	283	HOH	0	0.007	0.000	6.403	0.005	0.005	0.000	0.000	0.000
237	A	286	HOH	0	-0.014	-0.030	32.519	-0.001	-0.001	0.000	0.000	0.000
238	A	287	HOH	0	-0.014	-0.011	17.270	-0.001	-0.001	0.000	0.000	0.000
239	A	288	HOH	0	-0.009	-0.018	31.004	-0.001	-0.001	0.000	0.000	0.000
240	A	289	HOH	0	-0.028	-0.022	38.651	0.001	0.001	0.000	0.000	0.000
241	A	294	HOH	0	0.062	0.042	22.371	0.000	0.000	0.000	0.000	0.000
242	A	295	HOH	0	-0.002	0.004	43.088	0.000	0.000	0.000	0.000	0.000
243	A	296	HOH	0	-0.038	-0.024	10.269	0.021	0.021	0.000	0.000	0.000
244	A	298	HOH	0	0.044	0.034	12.413	0.011	0.011	0.000	0.000	0.000
245	A	300	HOH	0	0.020	0.006	24.029	-0.004	-0.004	0.000	0.000	0.000
246	A	303	HOH	0	0.040	0.028	18.256	-0.018	-0.018	0.000	0.000	0.000
247	A	305	HOH	0	0.020	0.013	23.480	-0.003	-0.003	0.000	0.000	0.000
248	A	309	HOH	0	-0.031	-0.030	38.037	0.001	0.001	0.000	0.000	0.000
249	A	310	HOH	0	-0.028	-0.014	29.077	0.001	0.001	0.000	0.000	0.000
250	A	313	HOH	0	-0.016	-0.010	4.909	0.021	0.035	-0.001	-0.008	-0.006
251	A	315	HOH	0	-0.010	-0.005	29.563	0.003	0.003	0.000	0.000	0.000
252	A	317	HOH	0	-0.047	-0.035	34.465	0.001	0.001	0.000	0.000	0.000
253	A	319	HOH	0	-0.023	-0.028	34.204	0.001	0.001	0.000	0.000	0.000
254	A	320	HOH	0	-0.012	-0.017	38.511	0.000	0.000	0.000	0.000	0.000
255	A	326	HOH	0	-0.038	-0.028	21.738	-0.001	-0.001	0.000	0.000	0.000
256	A	327	HOH	0	-0.010	-0.006	12.338	-0.020	-0.020	0.000	0.000	0.000
257	A	328	HOH	0	0.015	0.014	19.633	-0.006	-0.006	0.000	0.000	0.000
258	A	330	HOH	0	-0.022	-0.034	35.309	-0.001	-0.001	0.000	0.000	0.000
259	A	331	HOH	0	0.033	0.022	38.407	-0.001	-0.001	0.000	0.000	0.000
260	A	332	HOH	0	-0.077	-0.084	32.423	0.001	0.001	0.000	0.000	0.000
261	A	341	HOH	0	-0.038	-0.025	23.746	0.003	0.003	0.000	0.000	0.000
262	A	342	HOH	0	0.022	0.021	25.922	0.001	0.001	0.000	0.000	0.000
263	A	344	HOH	0	0.013	-0.001	22.871	-0.007	-0.007	0.000	0.000	0.000
264	A	345	HOH	0	-0.007	-0.024	19.210	0.010	0.010	0.000	0.000	0.000
265	A	350	HOH	0	0.004	0.010	24.098	0.000	0.000	0.000	0.000	0.000
266	A	351	HOH	0	-0.007	-0.012	25.948	0.000	0.000	0.000	0.000	0.000
267	A	354	HOH	0	-0.022	-0.012	28.985	0.002	0.002	0.000	0.000	0.000
268	A	355	HOH	0	-0.030	-0.017	14.708	0.005	0.005	0.000	0.000	0.000
269	A	356	HOH	0	-0.016	-0.009	15.755	0.003	0.003	0.000	0.000	0.000
270	A	357	HOH	0	-0.005	-0.003	33.726	0.000	0.000	0.000	0.000	0.000
271	A	359	HOH	0	0.012	0.013	25.712	-0.004	-0.004	0.000	0.000	0.000
272	A	361	HOH	0	-0.069	-0.055	20.557	0.003	0.003	0.000	0.000	0.000
273	A	362	HOH	0	-0.051	-0.058	15.277	0.003	0.003	0.000	0.000	0.000
274	A	364	HOH	0	-0.045	-0.029	41.786	0.000	0.000	0.000	0.000	0.000
275	A	366	HOH	0	-0.050	-0.028	14.203	0.008	0.008	0.000	0.000	0.000
276	A	367	HOH	0	-0.068	-0.044	17.312	0.009	0.009	0.000	0.000	0.000
277	A	368	HOH	0	-0.020	-0.029	29.722	-0.002	-0.002	0.000	0.000	0.000
278	A	371	HOH	0	-0.038	-0.024	36.994	-0.001	-0.001	0.000	0.000	0.000
279	A	373	HOH	0	-0.045	-0.025	42.691	0.000	0.000	0.000	0.000	0.000
280	A	374	HOH	0	0.000	-0.008	30.273	0.003	0.003	0.000	0.000	0.000
281	A	379	HOH	0	-0.052	-0.048	8.142	0.029	0.029	0.000	0.000	0.000
282	A	382	HOH	0	-0.029	-0.021	25.846	-0.003	-0.003	0.000	0.000	0.000
283	B	204	HOH	0	-0.047	-0.035	15.449	-0.017	-0.017	0.000	0.000	0.000
284	B	206	HOH	0	-0.006	-0.004	41.398	0.000	0.000	0.000	0.000	0.000
285	B	213	HOH	0	-0.022	-0.013	35.151	0.001	0.001	0.000	0.000	0.000
286	B	216	HOH	0	-0.022	-0.022	34.191	0.000	0.000	0.000	0.000	0.000
287	B	247	HOH	0	0.034	0.022	24.853	-0.005	-0.005	0.000	0.000	0.000
288	B	254	HOH	0	0.041	0.037	33.996	-0.001	-0.001	0.000	0.000	0.000
289	B	255	HOH	0	-0.031	-0.028	14.363	0.008	0.008	0.000	0.000	0.000
290	B	260	HOH	0	0.037	0.018	31.568	-0.001	-0.001	0.000	0.000	0.000
291	B	273	HOH	0	0.000	-0.011	27.708	-0.001	-0.001	0.000	0.000	0.000
292	B	282	HOH	0	0.004	-0.002	22.392	0.004	0.004	0.000	0.000	0.000
293	B	319	HOH	0	0.026	0.012	44.530	0.000	0.000	0.000	0.000	0.000
294	B	328	HOH	0	0.042	0.029	32.017	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)