FMO DATABASE

FMODB ID: P98V2

Calculation Name: 3CZZ-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P81180

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	218
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-942100.648154
FMO2-HF: Nuclear repulsion	894863.24109
FMO2-HF: Total energy	-47237.407064
FMO2-MP2: Total energy	-47369.933598

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:LEU)

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

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.
-144.646	-147.521	36.749	-18.288	-15.578	-0.156

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.752 / q_NPA : 0.854

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	LYS	1	0.854	0.901	3.413	68.292	70.081	-0.012	-0.737	-1.040	-0.001
4	A	4	PHE	0	0.035	0.021	6.399	4.111	4.111	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.040	-0.031	8.922	3.132	3.132	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.018	0.009	7.800	0.685	0.685	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.020	0.014	10.157	1.939	1.939	0.000	0.000	0.000	0.000
8	A	22	CYS	0	-0.091	-0.009	12.648	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.035	0.032	14.626	0.265	0.265	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.006	-0.004	17.885	0.155	0.155	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.008	-0.007	15.972	0.143	0.143	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.008	0.004	18.541	0.756	0.756	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.016	0.009	16.371	-0.784	-0.784	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.033	0.034	20.015	0.960	0.960	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.041	0.027	22.046	-0.138	-0.138	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.015	-0.021	18.557	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.014	-0.001	17.531	-1.124	-1.124	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.009	0.024	12.829	0.420	0.420	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.022	-0.007	16.654	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.013	-0.016	15.165	-0.191	-0.191	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	0.024	17.315	0.558	0.558	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.890	-0.945	14.946	-16.668	-16.668	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.835	0.914	14.259	14.700	14.700	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.016	-0.021	13.630	-0.588	-0.588	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.046	-0.007	15.014	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.069	0.061	17.963	1.005	1.005	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.002	0.009	19.837	0.193	0.193	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.008	-0.003	18.223	-0.916	-0.916	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.027	-0.016	17.221	1.741	1.741	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.006	0.005	18.039	-0.628	-0.628	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.017	0.010	15.508	0.136	0.136	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.051	0.001	17.001	0.185	0.185	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.010	0.018	10.769	-0.381	-0.381	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.710	-0.823	15.057	-14.843	-14.843	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.039	0.002	12.242	-0.739	-0.739	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.015	-0.016	14.667	-0.428	-0.428	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.034	-0.014	14.496	0.834	0.834	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.061	-0.011	10.075	-0.205	-0.205	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.053	0.044	11.290	-1.343	-1.343	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.030	-0.001	13.748	1.088	1.088	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.036	0.000	16.577	-0.622	-0.622	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.006	-0.004	18.311	0.562	0.562	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.726	-0.850	20.688	-11.449	-11.449	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.017	0.017	23.232	0.155	0.155	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.008	-0.017	18.350	-0.281	-0.281	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.024	-0.002	15.908	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.905	0.976	13.379	17.689	17.689	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.016	0.007	8.564	-0.468	-0.468	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.019	-0.017	6.702	2.391	2.391	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.000	-0.012	11.116	1.443	1.443	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.026	0.012	13.536	-0.609	-0.609	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.077	0.015	16.188	0.498	0.498	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.077	0.034	16.882	0.692	0.692	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.031	-0.011	19.520	0.500	0.500	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.888	-0.902	22.108	-10.799	-10.799	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.004	0.020	23.183	0.567	0.567	0.000	0.000	0.000	0.000
57	A	73	CYS	0	-0.127	-0.051	21.903	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.871	0.926	24.393	10.528	10.528	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.022	-0.026	24.942	-0.419	-0.419	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.001	-0.014	20.674	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.029	0.028	21.130	0.506	0.506	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.027	0.028	16.307	-0.694	-0.694	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.003	0.006	18.321	0.971	0.971	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.011	-0.001	17.660	-1.051	-1.051	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.015	-0.009	14.471	0.434	0.434	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.032	0.001	11.533	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.766	-0.853	12.723	-19.856	-19.856	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.010	0.026	14.804	1.019	1.019	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.025	-0.016	16.500	-0.212	-0.212	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.016	-0.003	19.705	0.206	0.206	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.753	-0.821	22.236	-10.894	-10.894	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.939	0.982	24.663	10.103	10.103	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.014	0.027	26.020	-0.179	-0.179	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.033	0.001	27.349	0.273	0.273	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.009	-0.001	28.945	0.332	0.332	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.022	0.021	30.822	0.392	0.392	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.009	0.002	31.836	-0.146	-0.146	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.001	-0.007	27.534	-0.209	-0.209	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.007	0.018	24.267	0.299	0.299	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.038	-0.025	24.073	-0.391	-0.391	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.082	0.038	18.800	-0.273	-0.273	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.889	0.941	17.207	16.268	16.268	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.014	0.022	11.508	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.043	0.021	10.089	0.822	0.822	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.042	0.011	9.260	-2.582	-2.582	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.763	-0.857	7.755	-35.772	-35.772	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.801	-0.840	5.059	-44.078	-44.078	0.000	0.000	0.000	0.000
88	A	90	HIS	1	0.777	0.872	3.080	33.404	34.593	0.110	-0.377	-0.921	-0.001
89	A	91	ILE	0	0.041	0.049	4.715	1.688	1.835	-0.001	-0.004	-0.142	0.000
90	A	92	ALA	0	-0.052	-0.023	4.489	-3.079	-3.059	-0.001	-0.011	-0.008	0.000
91	A	93	ASN	0	0.029	-0.009	6.536	5.166	5.166	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.043	-0.007	8.640	-2.070	-2.070	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.775	-0.888	10.046	-16.387	-16.387	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.080	0.037	13.038	1.679	1.679	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.044	-0.015	13.184	1.764	1.764	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.001	0.009	11.085	-2.327	-2.327	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.889	0.940	5.756	34.719	34.719	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.001	-0.002	7.097	-3.288	-3.288	0.000	0.000	0.000	0.000
99	A	101	GLU	-2	-1.507	-1.712	2.403	-127.445	-120.840	2.733	-3.817	-5.520	-0.045
100	A	102	HOH	0	-0.017	-0.009	15.212	0.442	0.442	0.000	0.000	0.000	0.000
101	A	103	HOH	0	-0.029	-0.029	19.198	-0.157	-0.157	0.000	0.000	0.000	0.000
102	A	104	HOH	0	-0.017	-0.025	9.009	0.558	0.558	0.000	0.000	0.000	0.000
103	A	106	HOH	0	0.037	0.027	5.750	3.029	3.029	0.000	0.000	0.000	0.000
104	A	107	HOH	0	-0.037	-0.033	3.536	0.642	0.808	0.003	-0.048	-0.121	0.000
105	A	108	HOH	0	-0.003	-0.004	23.753	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	109	HOH	0	0.007	0.000	16.218	-0.228	-0.228	0.000	0.000	0.000	0.000
107	A	110	HOH	0	-0.003	0.006	7.641	-0.354	-0.354	0.000	0.000	0.000	0.000
108	A	111	HOH	0	-0.043	-0.040	20.162	0.317	0.317	0.000	0.000	0.000	0.000
109	A	112	HOH	0	-0.023	-0.016	23.304	-0.211	-0.211	0.000	0.000	0.000	0.000
110	A	113	HOH	0	-0.039	-0.016	9.035	0.731	0.731	0.000	0.000	0.000	0.000
111	A	115	HOH	0	-0.027	-0.016	18.328	0.214	0.214	0.000	0.000	0.000	0.000
112	A	116	HOH	0	-0.018	-0.021	22.257	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	117	HOH	0	-0.048	-0.028	13.573	0.233	0.233	0.000	0.000	0.000	0.000
114	A	118	HOH	0	0.029	0.021	22.873	-0.311	-0.311	0.000	0.000	0.000	0.000
115	A	119	HOH	0	0.004	0.005	15.015	0.197	0.197	0.000	0.000	0.000	0.000
116	A	121	HOH	0	0.017	0.013	14.813	0.339	0.339	0.000	0.000	0.000	0.000
117	A	122	HOH	0	-0.039	-0.021	22.130	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	123	HOH	0	-0.011	-0.016	17.578	0.144	0.144	0.000	0.000	0.000	0.000
119	A	125	HOH	0	-0.018	-0.007	7.854	1.594	1.594	0.000	0.000	0.000	0.000
120	A	127	HOH	0	0.033	0.021	25.678	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	128	HOH	0	-0.022	-0.016	20.148	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	129	HOH	0	0.000	-0.005	17.413	-0.312	-0.312	0.000	0.000	0.000	0.000
123	A	130	HOH	0	-0.019	-0.020	28.042	0.138	0.138	0.000	0.000	0.000	0.000
124	A	131	HOH	0	0.046	0.038	8.711	-1.472	-1.472	0.000	0.000	0.000	0.000
125	A	133	HOH	0	0.007	0.003	20.491	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	134	HOH	0	0.017	0.013	22.063	0.070	0.070	0.000	0.000	0.000	0.000
127	A	135	HOH	0	0.006	0.004	23.640	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	HOH	0	0.021	0.012	19.774	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	139	HOH	0	0.001	-0.010	15.882	0.277	0.277	0.000	0.000	0.000	0.000
130	A	140	HOH	0	0.033	0.020	26.650	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	142	HOH	0	0.039	0.024	13.173	0.060	0.060	0.000	0.000	0.000	0.000
132	A	145	HOH	0	0.034	0.036	11.875	-0.702	-0.702	0.000	0.000	0.000	0.000
133	A	146	HOH	0	-0.018	-0.039	6.693	-3.063	-3.063	0.000	0.000	0.000	0.000
134	A	147	HOH	0	0.003	0.002	24.165	0.106	0.106	0.000	0.000	0.000	0.000
135	A	148	HOH	0	-0.027	-0.022	23.449	0.189	0.189	0.000	0.000	0.000	0.000
136	A	149	HOH	0	-0.008	-0.014	2.766	-4.488	-3.596	0.164	-0.500	-0.555	-0.004
137	A	151	HOH	0	-0.022	-0.014	20.645	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	152	HOH	0	-0.001	-0.014	17.458	0.026	0.026	0.000	0.000	0.000	0.000
139	A	154	HOH	0	-0.001	-0.004	21.598	0.018	0.018	0.000	0.000	0.000	0.000
140	A	158	HOH	0	0.039	0.025	28.008	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	159	HOH	0	-0.049	-0.036	2.580	0.066	0.921	0.327	-0.568	-0.613	-0.004
142	A	160	HOH	0	-0.055	-0.043	29.420	0.053	0.053	0.000	0.000	0.000	0.000
143	A	161	HOH	0	-0.032	-0.031	17.758	0.097	0.097	0.000	0.000	0.000	0.000
144	A	164	HOH	0	-0.009	0.008	23.555	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	165	HOH	0	-0.015	-0.006	23.384	0.087	0.087	0.000	0.000	0.000	0.000
146	A	166	HOH	0	-0.009	-0.015	12.607	0.693	0.693	0.000	0.000	0.000	0.000
147	A	168	HOH	0	0.026	0.018	23.004	-0.155	-0.155	0.000	0.000	0.000	0.000
148	A	169	HOH	0	-0.058	-0.039	20.446	0.334	0.334	0.000	0.000	0.000	0.000
149	A	170	HOH	0	0.021	0.018	31.677	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	171	HOH	0	0.013	0.000	21.795	0.225	0.225	0.000	0.000	0.000	0.000
151	A	173	HOH	0	-0.051	-0.040	24.158	-0.190	-0.190	0.000	0.000	0.000	0.000
152	A	176	HOH	0	0.006	-0.004	15.540	-0.269	-0.269	0.000	0.000	0.000	0.000
153	A	177	HOH	0	-0.010	-0.010	13.007	0.248	0.248	0.000	0.000	0.000	0.000
154	A	179	HOH	0	-0.038	-0.031	25.832	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	181	HOH	0	0.004	0.008	19.445	0.116	0.116	0.000	0.000	0.000	0.000
156	A	182	HOH	0	-0.034	-0.026	25.232	0.123	0.123	0.000	0.000	0.000	0.000
157	A	183	HOH	0	-0.056	-0.039	16.082	-0.387	-0.387	0.000	0.000	0.000	0.000
158	A	187	HOH	0	-0.006	0.009	22.613	-0.228	-0.228	0.000	0.000	0.000	0.000
159	A	188	HOH	0	0.000	-0.003	4.244	2.564	2.599	0.000	-0.005	-0.029	0.000
160	A	189	HOH	0	-0.007	-0.003	22.861	0.159	0.159	0.000	0.000	0.000	0.000
161	A	190	HOH	0	-0.013	-0.022	26.720	0.172	0.172	0.000	0.000	0.000	0.000
162	A	191	HOH	0	0.008	0.003	23.964	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	193	HOH	0	0.008	0.004	24.091	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	194	HOH	0	-0.040	-0.022	14.367	0.325	0.325	0.000	0.000	0.000	0.000
165	A	195	HOH	0	-0.042	-0.028	25.884	0.175	0.175	0.000	0.000	0.000	0.000
166	A	199	HOH	0	-0.038	-0.024	35.294	0.010	0.010	0.000	0.000	0.000	0.000
167	A	202	HOH	0	-0.028	-0.023	14.559	-0.325	-0.325	0.000	0.000	0.000	0.000
168	A	203	HOH	0	-0.010	0.000	20.004	-0.135	-0.135	0.000	0.000	0.000	0.000
169	A	204	HOH	0	-0.016	-0.013	6.591	-0.771	-0.771	0.000	0.000	0.000	0.000
170	A	205	HOH	0	0.011	0.016	20.299	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	206	HOH	0	0.020	0.030	15.352	0.317	0.317	0.000	0.000	0.000	0.000
172	A	208	HOH	0	-0.026	-0.013	29.611	0.048	0.048	0.000	0.000	0.000	0.000
173	A	209	HOH	0	-0.029	-0.022	28.517	0.078	0.078	0.000	0.000	0.000	0.000
174	A	212	HOH	0	-0.066	-0.050	21.670	0.196	0.196	0.000	0.000	0.000	0.000
175	A	213	HOH	0	-0.029	-0.017	26.110	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	215	HOH	0	0.007	-0.001	7.197	0.982	0.982	0.000	0.000	0.000	0.000
177	A	221	HOH	0	-0.021	-0.011	16.433	0.298	0.298	0.000	0.000	0.000	0.000
178	A	222	HOH	0	-0.005	-0.006	14.495	-0.599	-0.599	0.000	0.000	0.000	0.000
179	A	227	HOH	0	-0.044	-0.027	35.160	0.072	0.072	0.000	0.000	0.000	0.000
180	A	228	HOH	0	-0.020	-0.012	22.345	0.271	0.271	0.000	0.000	0.000	0.000
181	A	229	HOH	0	0.033	0.020	1.929	-19.984	-21.920	7.086	-2.645	-2.504	-0.031
182	A	243	HOH	0	-0.031	-0.021	21.042	0.035	0.035	0.000	0.000	0.000	0.000
183	A	246	HOH	0	-0.033	-0.023	9.038	1.212	1.212	0.000	0.000	0.000	0.000
184	A	247	HOH	0	-0.039	-0.023	26.337	0.176	0.176	0.000	0.000	0.000	0.000
185	A	248	HOH	0	-0.014	-0.021	30.086	0.108	0.108	0.000	0.000	0.000	0.000
186	A	249	HOH	0	-0.076	-0.050	21.400	0.187	0.187	0.000	0.000	0.000	0.000
187	A	251	HOH	0	-0.028	-0.041	9.175	0.220	0.220	0.000	0.000	0.000	0.000
188	A	252	HOH	0	0.032	0.028	6.822	-0.354	-0.354	0.000	0.000	0.000	0.000
189	A	253	HOH	0	-0.027	-0.021	5.357	2.785	2.785	0.000	0.000	0.000	0.000
190	A	255	HOH	0	-0.003	0.000	20.450	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	257	HOH	0	0.012	0.011	3.230	-5.516	-4.607	0.021	-0.529	-0.400	-0.004
192	A	258	HOH	0	0.008	0.007	1.574	-23.532	-39.126	26.261	-7.693	-2.973	-0.058
193	A	259	HOH	0	0.001	0.030	22.400	0.280	0.280	0.000	0.000	0.000	0.000
194	A	268	HOH	0	0.029	0.019	6.575	-2.112	-2.112	0.000	0.000	0.000	0.000
195	A	277	HOH	0	0.013	0.000	27.900	0.115	0.115	0.000	0.000	0.000	0.000
196	A	278	HOH	0	-0.044	-0.033	16.133	0.238	0.238	0.000	0.000	0.000	0.000
197	A	282	HOH	0	-0.048	-0.033	17.083	0.431	0.431	0.000	0.000	0.000	0.000
198	A	283	HOH	0	0.002	-0.008	11.254	-0.603	-0.603	0.000	0.000	0.000	0.000
199	A	285	HOH	0	0.005	-0.002	17.100	0.086	0.086	0.000	0.000	0.000	0.000
200	A	286	HOH	0	-0.013	-0.008	3.406	-7.114	-5.299	0.043	-1.251	-0.607	-0.008
201	A	288	HOH	0	-0.041	-0.019	3.025	-1.839	-1.606	0.015	-0.103	-0.145	0.000
202	A	289	HOH	0	-0.034	-0.020	9.291	-0.281	-0.281	0.000	0.000	0.000	0.000
203	A	290	HOH	0	0.030	0.030	13.714	-0.163	-0.163	0.000	0.000	0.000	0.000
204	A	291	HOH	0	-0.052	-0.037	19.308	0.291	0.291	0.000	0.000	0.000	0.000
205	A	294	HOH	0	-0.052	-0.052	23.306	0.230	0.230	0.000	0.000	0.000	0.000
206	A	295	HOH	0	-0.032	-0.026	5.948	-2.963	-2.963	0.000	0.000	0.000	0.000
207	A	296	HOH	0	-0.015	-0.013	8.968	1.011	1.011	0.000	0.000	0.000	0.000
208	A	305	HOH	0	0.020	0.013	22.625	-0.287	-0.287	0.000	0.000	0.000	0.000
209	A	307	HOH	0	0.000	0.004	21.982	-0.186	-0.186	0.000	0.000	0.000	0.000
210	A	309	HOH	0	-0.043	-0.049	14.427	-0.354	-0.354	0.000	0.000	0.000	0.000
211	A	310	HOH	0	-0.027	-0.016	23.445	0.121	0.121	0.000	0.000	0.000	0.000
212	A	317	HOH	0	-0.042	-0.027	22.314	0.224	0.224	0.000	0.000	0.000	0.000
213	A	318	HOH	0	0.026	0.006	16.891	0.021	0.021	0.000	0.000	0.000	0.000
214	A	319	HOH	0	-0.052	-0.042	27.678	0.168	0.168	0.000	0.000	0.000	0.000
215	A	320	HOH	0	-0.062	-0.067	22.749	0.217	0.217	0.000	0.000	0.000	0.000
216	A	325	HOH	0	-0.020	-0.020	10.487	0.528	0.528	0.000	0.000	0.000	0.000
217	B	241	HOH	0	-0.021	-0.013	21.278	0.058	0.058	0.000	0.000	0.000	0.000
218	B	245	HOH	0	-0.018	-0.012	17.642	0.134	0.134	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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