FMO DATABASE

FMODB ID: XRYV8

Calculation Name: 3IV4-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IV4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-09-07

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	205
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1223265.232289
FMO2-HF: Nuclear repulsion	1170189.682993
FMO2-HF: Total energy	-53075.549296
FMO2-MP2: Total energy	-53228.625594

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-4.803	-1.391	0.168	-1.446	-2.134	0.001

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.035

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	TYR	0	0.027	-0.005	3.658	-2.755	-1.427	0.023	-0.686	-0.665	0.001
4	A	-2	PHE	0	-0.019	-0.008	2.842	-0.602	0.679	0.139	-0.402	-1.017	0.003
5	A	-1	GLN	0	0.013	0.018	8.093	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	0	GLY	0	-0.010	0.017	9.797	0.000	0.000	0.000	0.000	0.000	0.000
7	A	1	VAL	0	0.059	0.045	9.896	0.019	0.019	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.011	0.008	10.437	0.096	0.096	0.000	0.000	0.000	0.000
9	A	3	ILE	0	0.045	0.024	12.240	-0.334	-0.334	0.000	0.000	0.000	0.000
10	A	4	LYS	1	0.871	0.942	14.850	1.138	1.138	0.000	0.000	0.000	0.000
11	A	5	LEU	0	0.029	0.019	16.354	0.051	0.051	0.000	0.000	0.000	0.000
12	A	6	SER	0	-0.077	-0.043	20.008	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	7	SER	0	0.016	-0.032	22.073	0.022	0.022	0.000	0.000	0.000	0.000
14	A	8	ILE	0	0.041	0.015	25.466	0.004	0.004	0.000	0.000	0.000	0.000
15	A	9	ASP	-1	-0.785	-0.858	27.873	-0.216	-0.216	0.000	0.000	0.000	0.000
16	A	10	GLN	0	0.016	0.001	22.502	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	11	PHE	0	0.002	0.006	23.001	0.013	0.013	0.000	0.000	0.000	0.000
18	A	12	GLU	-1	-0.740	-0.831	24.985	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	13	GLN	0	-0.011	0.016	26.871	0.024	0.024	0.000	0.000	0.000	0.000
20	A	14	VAL	0	0.009	0.007	21.519	0.019	0.019	0.000	0.000	0.000	0.000
21	A	15	ILE	0	-0.065	-0.018	24.209	0.034	0.034	0.000	0.000	0.000	0.000
22	A	16	GLU	-1	-0.911	-0.950	26.126	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.948	-0.980	26.652	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	18	ASN	0	-0.072	-0.021	23.372	0.028	0.028	0.000	0.000	0.000	0.000
25	A	19	LYS	1	0.890	0.949	25.720	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	20	TYR	0	0.004	-0.001	22.760	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	21	VAL	0	0.041	0.022	20.680	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	22	PHE	0	0.002	0.013	16.883	0.006	0.006	0.000	0.000	0.000	0.000
29	A	23	VAL	0	-0.002	-0.009	17.793	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.026	-0.013	12.037	0.044	0.044	0.000	0.000	0.000	0.000
31	A	25	LYS	1	0.812	0.912	16.190	0.078	0.078	0.000	0.000	0.000	0.000
32	A	26	HIS	0	0.095	0.048	10.930	0.279	0.279	0.000	0.000	0.000	0.000
33	A	27	SER	0	-0.049	-0.039	14.945	0.011	0.011	0.000	0.000	0.000	0.000
34	A	28	GLU	-1	-0.856	-0.936	13.541	-1.070	-1.070	0.000	0.000	0.000	0.000
35	A	29	THR	0	-0.022	-0.005	13.777	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	30	CYS	0	-0.029	0.128	14.390	0.144	0.144	0.000	0.000	0.000	0.000
37	A	31	PRO	0	0.082	0.039	11.860	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	32	ILE	0	0.089	0.029	11.632	0.077	0.077	0.000	0.000	0.000	0.000
39	A	33	SER	0	0.037	-0.024	12.706	0.155	0.155	0.000	0.000	0.000	0.000
40	A	34	ALA	0	0.003	0.012	8.188	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	35	ASN	0	0.001	0.009	7.735	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.047	0.018	8.901	0.299	0.299	0.000	0.000	0.000	0.000
43	A	37	TYR	0	-0.014	-0.002	6.614	0.102	0.102	0.000	0.000	0.000	0.000
44	A	38	ASP	-1	-0.894	-0.954	3.399	1.898	2.554	0.007	-0.355	-0.309	-0.003
45	A	39	GLN	0	-0.042	-0.009	5.948	0.808	0.808	0.000	0.000	0.000	0.000
46	A	40	PHE	0	0.011	0.011	9.012	0.188	0.188	0.000	0.000	0.000	0.000
47	A	41	ASN	0	0.052	0.023	6.106	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	42	LYS	1	0.897	0.963	4.930	-6.300	-6.153	-0.001	-0.003	-0.143	0.000
49	A	43	PHE	0	-0.002	0.000	8.225	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	44	LEU	0	0.011	0.007	11.405	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	45	TYR	0	-0.031	0.004	8.848	-0.181	-0.181	0.000	0.000	0.000	0.000
52	A	46	GLU	-1	-0.860	-0.881	11.273	1.915	1.915	0.000	0.000	0.000	0.000
53	A	47	ARG	1	0.834	0.921	12.977	-0.957	-0.957	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.894	-0.903	14.683	0.283	0.283	0.000	0.000	0.000	0.000
55	A	49	MET	0	-0.016	-0.002	15.319	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	50	ASP	-1	-0.779	-0.863	15.128	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	51	GLY	0	0.031	0.016	15.003	0.086	0.086	0.000	0.000	0.000	0.000
58	A	52	TYR	0	0.022	0.022	15.553	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	53	TYR	0	-0.024	-0.016	12.274	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.025	0.021	15.740	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	55	ILE	0	0.004	-0.005	14.152	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	56	VAL	0	-0.030	-0.045	17.496	0.076	0.076	0.000	0.000	0.000	0.000
63	A	57	GLN	0	-0.007	-0.012	18.282	0.001	0.001	0.000	0.000	0.000	0.000
64	A	58	GLN	0	-0.012	-0.009	18.767	0.075	0.075	0.000	0.000	0.000	0.000
65	A	59	GLU	-1	-0.782	-0.830	20.818	-0.516	-0.516	0.000	0.000	0.000	0.000
66	A	60	ARG	1	0.954	0.978	22.971	0.377	0.377	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.839	-0.905	25.820	-0.241	-0.241	0.000	0.000	0.000	0.000
68	A	62	LEU	0	0.020	0.021	22.226	0.033	0.033	0.000	0.000	0.000	0.000
69	A	63	SER	0	-0.019	-0.032	22.966	0.033	0.033	0.000	0.000	0.000	0.000
70	A	64	ASP	-1	-0.803	-0.836	24.399	-0.126	-0.126	0.000	0.000	0.000	0.000
71	A	65	TYR	0	-0.027	-0.048	27.616	0.026	0.026	0.000	0.000	0.000	0.000
72	A	66	ILE	0	0.051	0.022	22.280	0.026	0.026	0.000	0.000	0.000	0.000
73	A	67	ALA	0	-0.001	0.018	26.303	0.030	0.030	0.000	0.000	0.000	0.000
74	A	68	LYS	1	0.800	0.876	27.840	0.143	0.143	0.000	0.000	0.000	0.000
75	A	69	LYS	1	0.848	0.942	27.949	0.086	0.086	0.000	0.000	0.000	0.000
76	A	70	THR	0	0.038	0.006	25.843	0.021	0.021	0.000	0.000	0.000	0.000
77	A	71	ASN	0	0.020	0.025	29.270	0.009	0.009	0.000	0.000	0.000	0.000
78	A	72	VAL	0	0.031	0.046	25.450	0.014	0.014	0.000	0.000	0.000	0.000
79	A	73	LYS	1	0.852	0.902	27.512	0.025	0.025	0.000	0.000	0.000	0.000
80	A	74	HIS	0	0.039	0.014	21.671	0.026	0.026	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.821	-0.881	21.727	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	76	SER	0	-0.076	-0.002	17.729	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	77	PRO	0	-0.013	0.011	14.486	0.002	0.002	0.000	0.000	0.000	0.000
84	A	78	GLN	0	0.050	-0.005	16.621	0.034	0.034	0.000	0.000	0.000	0.000
85	A	79	ALA	0	-0.002	0.011	16.112	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	80	PHE	0	-0.018	-0.015	18.125	0.033	0.033	0.000	0.000	0.000	0.000
87	A	81	TYR	0	0.027	0.020	19.962	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	82	PHE	0	-0.019	-0.021	22.051	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.082	0.041	24.632	0.012	0.012	0.000	0.000	0.000	0.000
90	A	84	ASN	0	0.028	0.057	27.220	0.012	0.012	0.000	0.000	0.000	0.000
91	A	85	GLY	0	0.072	0.055	28.054	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	86	GLU	-1	-0.849	-0.841	29.180	0.035	0.035	0.000	0.000	0.000	0.000
93	A	87	MET	0	-0.076	-0.032	25.317	0.011	0.011	0.000	0.000	0.000	0.000
94	A	88	VAL	0	0.017	0.015	25.470	0.003	0.003	0.000	0.000	0.000	0.000
95	A	89	TRP	0	-0.017	-0.019	17.678	0.001	0.001	0.000	0.000	0.000	0.000
96	A	90	ASN	0	0.018	-0.002	21.847	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	91	ARG	1	0.930	0.986	19.085	-0.255	-0.255	0.000	0.000	0.000	0.000
98	A	92	ASP	-1	-0.642	-0.748	18.796	0.039	0.039	0.000	0.000	0.000	0.000
99	A	93	HIS	1	0.757	0.842	17.004	0.045	0.045	0.000	0.000	0.000	0.000
100	A	94	GLY	0	0.061	0.030	15.529	0.032	0.032	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.759	-0.850	16.459	0.474	0.474	0.000	0.000	0.000	0.000
102	A	96	ILE	0	-0.050	0.025	13.280	0.019	0.019	0.000	0.000	0.000	0.000
103	A	97	ASN	0	0.040	0.007	12.729	0.073	0.073	0.000	0.000	0.000	0.000
104	A	98	VAL	0	0.057	0.022	10.857	-0.108	-0.108	0.000	0.000	0.000	0.000
105	A	99	SER	0	-0.022	0.009	13.555	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	100	SER	0	-0.013	-0.034	16.931	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	101	LEU	0	0.000	-0.006	13.330	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	102	ALA	0	-0.003	-0.004	17.295	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	103	GLN	0	0.084	0.085	18.888	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	104	ALA	0	-0.064	-0.016	20.686	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	105	GLU	-1	-0.850	-0.913	19.844	0.477	0.477	0.000	0.000	0.000	0.000
112	A	106	GLU	-2	-1.741	-1.817	23.187	0.756	0.756	0.000	0.000	0.000	0.000
113	A	107	HOH	0	-0.025	-0.019	18.281	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	108	HOH	0	-0.017	-0.022	30.743	0.005	0.005	0.000	0.000	0.000	0.000
115	A	109	HOH	0	0.019	0.026	34.281	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	111	HOH	0	-0.042	-0.043	30.656	0.007	0.007	0.000	0.000	0.000	0.000
117	A	112	HOH	0	-0.050	-0.025	19.375	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	113	HOH	0	-0.005	-0.016	16.399	0.051	0.051	0.000	0.000	0.000	0.000
119	A	115	HOH	0	0.042	0.033	25.305	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	116	HOH	0	0.006	-0.008	10.988	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	117	HOH	0	-0.061	-0.051	15.359	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	118	HOH	0	-0.029	-0.035	20.695	0.026	0.026	0.000	0.000	0.000	0.000
123	A	119	HOH	0	-0.042	-0.036	32.550	0.000	0.000	0.000	0.000	0.000	0.000
124	A	120	HOH	0	-0.055	-0.041	23.218	0.000	0.000	0.000	0.000	0.000	0.000
125	A	122	HOH	0	-0.023	-0.022	15.217	0.037	0.037	0.000	0.000	0.000	0.000
126	A	123	HOH	0	-0.015	-0.004	22.066	0.033	0.033	0.000	0.000	0.000	0.000
127	A	124	HOH	0	-0.023	-0.030	25.156	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	125	HOH	0	-0.019	-0.014	24.748	0.012	0.012	0.000	0.000	0.000	0.000
129	A	126	HOH	0	-0.026	-0.024	5.277	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	128	HOH	0	-0.047	-0.062	31.402	0.004	0.004	0.000	0.000	0.000	0.000
131	A	129	HOH	0	-0.023	-0.021	20.068	0.020	0.020	0.000	0.000	0.000	0.000
132	A	130	HOH	0	-0.009	-0.005	22.100	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	HOH	0	-0.046	-0.033	25.062	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	HOH	0	-0.033	-0.018	29.938	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	HOH	0	0.003	0.006	25.942	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	HOH	0	-0.045	-0.025	9.379	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	139	HOH	0	-0.008	-0.022	24.340	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	140	HOH	0	-0.017	-0.032	17.920	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	141	HOH	0	-0.070	-0.074	23.394	0.012	0.012	0.000	0.000	0.000	0.000
140	A	142	HOH	0	-0.057	-0.059	32.061	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	HOH	0	0.014	0.009	25.556	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	HOH	0	-0.043	-0.038	8.784	0.388	0.388	0.000	0.000	0.000	0.000
143	A	147	HOH	0	-0.044	-0.026	19.507	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	148	HOH	0	-0.019	-0.012	18.454	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	149	HOH	0	-0.041	-0.024	22.352	0.007	0.007	0.000	0.000	0.000	0.000
146	A	150	HOH	0	-0.037	-0.020	9.630	-0.102	-0.102	0.000	0.000	0.000	0.000
147	A	151	HOH	0	-0.009	-0.009	28.657	0.007	0.007	0.000	0.000	0.000	0.000
148	A	152	HOH	0	-0.026	-0.017	30.028	0.008	0.008	0.000	0.000	0.000	0.000
149	A	153	HOH	0	0.002	0.011	30.101	0.002	0.002	0.000	0.000	0.000	0.000
150	A	154	HOH	0	-0.024	-0.021	31.936	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	HOH	0	-0.006	-0.013	8.800	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	161	HOH	0	-0.032	-0.015	18.976	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	162	HOH	0	-0.043	-0.130	16.729	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	164	HOH	0	-0.034	-0.024	23.199	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	165	HOH	0	-0.055	-0.036	23.130	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	HOH	0	-0.031	-0.022	35.488	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	167	HOH	0	-0.037	-0.026	30.731	0.006	0.006	0.000	0.000	0.000	0.000
158	A	168	HOH	0	-0.084	-0.064	34.578	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	HOH	0	-0.065	-0.047	21.102	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	172	HOH	0	-0.071	-0.081	32.261	0.007	0.007	0.000	0.000	0.000	0.000
161	A	175	HOH	0	-0.018	-0.020	24.915	0.011	0.011	0.000	0.000	0.000	0.000
162	A	176	HOH	0	-0.006	-0.015	23.110	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	177	HOH	0	-0.018	-0.015	28.634	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	179	HOH	0	-0.094	-0.092	27.070	0.003	0.003	0.000	0.000	0.000	0.000
165	A	183	HOH	0	-0.007	-0.005	19.160	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	184	HOH	0	0.022	0.017	29.897	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	HOH	0	-0.034	-0.025	11.914	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	186	HOH	0	0.007	0.013	22.343	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	187	HOH	0	0.002	-0.005	30.664	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	190	HOH	0	-0.028	-0.017	31.235	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	195	HOH	0	-0.047	-0.041	13.154	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	198	HOH	0	-0.017	-0.028	28.193	0.002	0.002	0.000	0.000	0.000	0.000
173	A	199	HOH	0	-0.012	-0.019	22.639	0.011	0.011	0.000	0.000	0.000	0.000
174	A	200	HOH	0	-0.060	-0.050	15.560	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	201	HOH	0	-0.056	-0.044	14.561	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	203	HOH	0	-0.052	-0.050	27.977	0.000	0.000	0.000	0.000	0.000	0.000
177	A	204	HOH	0	0.038	0.031	36.693	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	HOH	0	0.026	0.025	29.959	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	207	HOH	0	-0.023	-0.015	25.866	0.016	0.016	0.000	0.000	0.000	0.000
180	A	210	HOH	0	0.003	0.006	12.607	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	211	HOH	0	-0.023	-0.013	28.635	0.010	0.010	0.000	0.000	0.000	0.000
182	A	212	HOH	0	-0.058	-0.058	30.033	0.007	0.007	0.000	0.000	0.000	0.000
183	A	213	HOH	0	-0.021	-0.012	24.612	0.008	0.008	0.000	0.000	0.000	0.000
184	A	215	HOH	0	0.006	0.019	33.718	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	216	HOH	0	0.053	0.074	29.025	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	217	HOH	0	-0.031	-0.026	14.722	0.058	0.058	0.000	0.000	0.000	0.000
187	A	220	HOH	0	-0.076	-0.058	24.018	0.011	0.011	0.000	0.000	0.000	0.000
188	A	221	HOH	0	-0.037	-0.040	21.482	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	222	HOH	0	-0.003	-0.005	24.743	0.014	0.014	0.000	0.000	0.000	0.000
190	A	223	HOH	0	-0.042	-0.027	26.319	0.009	0.009	0.000	0.000	0.000	0.000
191	A	224	HOH	0	0.014	0.010	23.489	0.002	0.002	0.000	0.000	0.000	0.000
192	A	226	HOH	0	-0.057	-0.036	26.768	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	227	HOH	0	0.052	0.030	21.183	0.003	0.003	0.000	0.000	0.000	0.000
194	A	228	HOH	0	-0.018	-0.028	18.271	0.000	0.000	0.000	0.000	0.000	0.000
195	A	229	HOH	0	-0.051	-0.036	18.475	0.009	0.009	0.000	0.000	0.000	0.000
196	A	231	HOH	0	0.011	0.010	21.472	0.007	0.007	0.000	0.000	0.000	0.000
197	A	232	HOH	0	0.015	0.003	21.360	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	235	HOH	0	0.038	0.017	18.599	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	236	HOH	0	-0.049	-0.028	13.638	0.014	0.014	0.000	0.000	0.000	0.000
200	A	237	HOH	0	-0.054	-0.043	24.597	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	238	HOH	0	-0.025	-0.040	33.665	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	240	HOH	0	-0.006	-0.004	10.142	0.314	0.314	0.000	0.000	0.000	0.000
203	A	242	HOH	0	-0.061	-0.046	12.442	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	244	HOH	0	-0.014	-0.018	14.956	0.030	0.030	0.000	0.000	0.000	0.000
205	A	245	HOH	0	-0.035	-0.017	21.020	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)