FMO DATABASE

FMODB ID: P5JVZ

Calculation Name: 3VVV-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VVV

Chain ID: A

ChEMBL ID:

UniProt ID: Q13137

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	226
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1295011.264792
FMO2-HF: Nuclear repulsion	1239059.547324
FMO2-HF: Total energy	-55951.717468
FMO2-MP2: Total energy	-56113.266107

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:19:GLY)

Summations of interaction energy for fragment #1(A:19:GLY)

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.
0.976	2.922	0.036	-1.048	-0.934	0.002

Interaction energy analysis for fragmet #1(A:19:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.029

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	21	SER	0	0.026	0.016	3.815	-1.115	0.263	-0.005	-0.750	-0.623	0.004
4	A	22	GLN	0	0.025	0.021	5.854	0.673	0.673	0.000	0.000	0.000	0.000
5	A	23	VAL	0	0.017	0.028	8.277	0.415	0.415	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.012	-0.003	10.526	-0.264	-0.264	0.000	0.000	0.000	0.000
7	A	25	PHE	0	-0.004	-0.010	12.526	0.127	0.127	0.000	0.000	0.000	0.000
8	A	26	ASN	0	-0.064	-0.042	15.830	0.014	0.014	0.000	0.000	0.000	0.000
9	A	27	SER	0	0.058	0.007	19.049	0.030	0.030	0.000	0.000	0.000	0.000
10	A	28	VAL	0	-0.031	0.016	17.932	0.020	0.020	0.000	0.000	0.000	0.000
11	A	29	GLU	-1	-0.808	-0.869	21.172	-0.273	-0.273	0.000	0.000	0.000	0.000
12	A	30	LYS	1	0.961	0.962	22.229	0.322	0.322	0.000	0.000	0.000	0.000
13	A	31	PHE	0	-0.036	0.003	24.261	0.001	0.001	0.000	0.000	0.000	0.000
14	A	32	TYR	0	0.052	0.036	22.056	0.002	0.002	0.000	0.000	0.000	0.000
15	A	33	ILE	0	0.051	0.014	28.103	0.008	0.008	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.026	0.030	31.468	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	35	GLY	0	0.038	0.026	32.430	0.009	0.009	0.000	0.000	0.000	0.000
18	A	36	GLY	0	-0.031	0.000	32.381	0.009	0.009	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.747	-0.863	29.984	-0.176	-0.176	0.000	0.000	0.000	0.000
20	A	38	VAL	0	0.017	0.012	24.134	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	39	THR	0	0.014	0.039	24.670	0.005	0.005	0.000	0.000	0.000	0.000
22	A	40	CYS	0	-0.057	0.005	18.975	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	41	HIS	0	0.069	0.027	20.834	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	42	TYR	0	-0.055	-0.064	15.751	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	43	THR	0	-0.032	0.000	16.010	0.063	0.063	0.000	0.000	0.000	0.000
26	A	44	PHE	0	0.018	0.010	13.638	-0.127	-0.127	0.000	0.000	0.000	0.000
27	A	45	THR	0	0.012	-0.006	9.959	0.075	0.075	0.000	0.000	0.000	0.000
28	A	46	GLN	0	0.012	-0.019	12.540	0.041	0.041	0.000	0.000	0.000	0.000
29	A	47	HIS	0	0.029	0.025	10.853	0.084	0.084	0.000	0.000	0.000	0.000
30	A	48	PHE	0	-0.039	0.009	9.746	0.043	0.043	0.000	0.000	0.000	0.000
31	A	49	ILE	0	0.010	0.027	11.816	0.045	0.045	0.000	0.000	0.000	0.000
32	A	50	PRO	0	0.042	0.050	14.152	0.013	0.013	0.000	0.000	0.000	0.000
33	A	51	ARG	1	0.729	0.864	12.221	0.129	0.129	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.907	0.938	17.613	0.082	0.082	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.977	0.995	19.354	0.057	0.057	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.674	-0.804	14.582	-0.346	-0.346	0.000	0.000	0.000	0.000
37	A	55	TRP	0	-0.059	-0.035	15.439	0.006	0.006	0.000	0.000	0.000	0.000
38	A	56	ILE	0	0.008	0.011	15.206	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	57	GLY	0	0.010	0.005	15.962	0.070	0.070	0.000	0.000	0.000	0.000
40	A	58	ILE	0	-0.010	0.007	17.069	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	59	PHE	0	-0.022	-0.004	15.194	0.045	0.045	0.000	0.000	0.000	0.000
42	A	60	ARG	1	0.985	0.999	18.237	0.180	0.180	0.000	0.000	0.000	0.000
43	A	61	VAL	0	-0.006	-0.016	16.613	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	62	GLY	0	0.009	0.004	15.973	0.055	0.055	0.000	0.000	0.000	0.000
45	A	63	TRP	0	-0.078	-0.013	10.734	0.079	0.079	0.000	0.000	0.000	0.000
46	A	64	LYS	1	0.942	0.960	14.788	0.052	0.052	0.000	0.000	0.000	0.000
47	A	65	THR	0	0.005	0.026	14.206	0.030	0.030	0.000	0.000	0.000	0.000
48	A	66	THR	0	0.039	-0.014	12.329	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.880	0.923	15.080	0.041	0.041	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.813	-0.902	17.987	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	69	TYR	0	-0.051	-0.005	18.241	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	70	TYR	0	0.003	0.028	19.636	0.032	0.032	0.000	0.000	0.000	0.000
53	A	71	THR	0	0.002	-0.004	21.821	0.036	0.036	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.024	-0.019	19.848	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	73	MET	0	-0.024	0.027	20.462	0.043	0.043	0.000	0.000	0.000	0.000
56	A	74	TRP	0	0.002	0.003	19.927	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	75	VAL	0	-0.010	0.007	17.485	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	76	THR	0	0.026	-0.006	19.679	0.041	0.041	0.000	0.000	0.000	0.000
59	A	77	LEU	0	-0.059	-0.002	21.679	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	78	PRO	0	0.028	0.000	24.522	0.006	0.006	0.000	0.000	0.000	0.000
61	A	79	ILE	0	0.021	0.009	19.145	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.881	-0.928	23.071	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	81	LEU	0	-0.002	-0.018	22.322	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	82	ASN	0	-0.012	-0.006	22.236	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	83	ASN	0	0.000	-0.029	20.747	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	84	LYS	1	0.927	0.988	17.418	0.193	0.193	0.000	0.000	0.000	0.000
67	A	85	SER	0	0.007	0.024	16.066	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	86	ALA	0	-0.011	0.003	17.544	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	87	LYS	1	0.846	0.901	20.200	0.275	0.275	0.000	0.000	0.000	0.000
70	A	88	GLN	0	0.045	0.027	20.579	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	89	GLN	0	0.015	0.045	19.125	0.053	0.053	0.000	0.000	0.000	0.000
72	A	90	GLU	-1	-0.838	-0.919	21.462	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.040	0.006	20.441	0.023	0.023	0.000	0.000	0.000	0.000
74	A	92	GLN	0	0.039	0.032	23.320	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	93	PHE	0	-0.012	-0.012	20.062	0.009	0.009	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.825	0.894	26.006	0.162	0.162	0.000	0.000	0.000	0.000
77	A	95	ALA	0	0.081	0.029	29.215	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	96	TYR	0	-0.023	0.006	31.037	0.000	0.000	0.000	0.000	0.000	0.000
79	A	97	TYR	0	-0.024	-0.014	27.137	0.008	0.008	0.000	0.000	0.000	0.000
80	A	98	LEU	0	-0.006	0.015	25.498	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	99	PRO	0	-0.011	0.001	24.507	0.018	0.018	0.000	0.000	0.000	0.000
82	A	100	LYS	1	0.862	0.930	27.721	0.155	0.155	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.744	-0.813	27.636	-0.182	-0.182	0.000	0.000	0.000	0.000
84	A	102	ASP	-1	-0.745	-0.863	29.177	-0.170	-0.170	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.834	-0.852	24.492	-0.197	-0.197	0.000	0.000	0.000	0.000
86	A	104	TYR	0	0.002	0.019	21.047	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	105	TYR	0	-0.034	-0.046	19.962	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	GLN	0	0.028	0.025	12.879	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.053	0.020	16.077	0.039	0.039	0.000	0.000	0.000	0.000
90	A	108	CYS	0	-0.047	-0.023	11.739	-0.160	-0.160	0.000	0.000	0.000	0.000
91	A	109	TYR	0	-0.014	-0.031	11.191	0.135	0.135	0.000	0.000	0.000	0.000
92	A	110	VAL	0	0.001	0.003	10.491	-0.213	-0.213	0.000	0.000	0.000	0.000
93	A	111	ASP	-1	-0.697	-0.828	9.941	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	112	GLU	-1	-0.719	-0.835	12.518	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.796	-0.866	11.603	0.179	0.179	0.000	0.000	0.000	0.000
96	A	114	GLY	0	-0.024	0.005	12.477	0.087	0.087	0.000	0.000	0.000	0.000
97	A	115	VAL	0	-0.019	0.001	6.126	0.006	0.006	0.000	0.000	0.000	0.000
98	A	116	VAL	0	0.053	0.018	7.288	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	117	ARG	1	0.805	0.893	5.198	0.004	0.004	0.000	0.000	0.000	0.000
100	A	118	GLY	0	0.042	0.010	7.479	-0.329	-0.329	0.000	0.000	0.000	0.000
101	A	119	ALA	0	0.027	0.014	9.173	0.217	0.217	0.000	0.000	0.000	0.000
102	A	120	SER	0	-0.013	-0.001	11.234	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	121	ILE	0	-0.002	0.014	14.509	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	122	PRO	0	0.009	0.015	16.611	0.015	0.015	0.000	0.000	0.000	0.000
105	A	123	PHE	0	0.005	0.014	18.865	0.014	0.014	0.000	0.000	0.000	0.000
106	A	124	GLN	0	0.012	-0.002	22.419	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	125	PHE	0	0.009	0.001	23.822	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	126	ARG	1	0.811	0.878	27.785	0.233	0.233	0.000	0.000	0.000	0.000
109	A	127	PRO	0	0.018	0.008	31.290	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	128	GLU	-1	-0.901	-0.933	32.503	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	129	ASN	0	-0.039	-0.025	31.406	0.009	0.009	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.886	-0.964	34.437	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.994	-0.988	31.642	-0.148	-0.148	0.000	0.000	0.000	0.000
114	A	132	ASP	-1	-0.803	-0.860	29.657	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	0	NME	0	-0.051	-0.016	29.928	0.007	0.007	0.000	0.000	0.000	0.000
116	A	201	HOH	0	-0.020	-0.019	19.908	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	202	HOH	0	-0.005	-0.007	20.201	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	203	HOH	0	0.019	0.016	15.077	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	204	HOH	0	0.032	0.023	24.725	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	205	HOH	0	-0.029	-0.031	17.368	0.018	0.018	0.000	0.000	0.000	0.000
121	A	206	HOH	0	-0.060	-0.043	23.306	0.011	0.011	0.000	0.000	0.000	0.000
122	A	208	HOH	0	-0.008	-0.007	21.044	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	209	HOH	0	0.013	0.000	26.023	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	210	HOH	0	-0.013	-0.007	13.335	0.015	0.015	0.000	0.000	0.000	0.000
125	A	211	HOH	0	0.011	0.002	16.133	0.021	0.021	0.000	0.000	0.000	0.000
126	A	212	HOH	0	0.021	0.013	24.503	0.002	0.002	0.000	0.000	0.000	0.000
127	A	213	HOH	0	-0.022	-0.018	26.395	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	214	HOH	0	-0.005	-0.012	26.577	0.005	0.005	0.000	0.000	0.000	0.000
129	A	217	HOH	0	-0.013	-0.016	13.522	0.043	0.043	0.000	0.000	0.000	0.000
130	A	218	HOH	0	-0.014	-0.011	33.687	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	219	HOH	0	-0.013	-0.018	23.494	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	220	HOH	0	-0.014	-0.023	26.973	0.005	0.005	0.000	0.000	0.000	0.000
133	A	221	HOH	0	-0.053	-0.041	23.217	0.004	0.004	0.000	0.000	0.000	0.000
134	A	222	HOH	0	0.034	0.015	24.842	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	223	HOH	0	0.002	-0.001	12.734	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	224	HOH	0	0.007	-0.006	23.397	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	225	HOH	0	0.004	0.003	21.530	0.003	0.003	0.000	0.000	0.000	0.000
138	A	226	HOH	0	-0.002	-0.002	19.580	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	227	HOH	0	-0.023	-0.032	10.472	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	228	HOH	0	-0.056	-0.035	17.542	0.008	0.008	0.000	0.000	0.000	0.000
141	A	231	HOH	0	-0.008	-0.011	10.386	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	233	HOH	0	0.010	-0.003	13.756	0.036	0.036	0.000	0.000	0.000	0.000
143	A	236	HOH	0	0.033	0.033	12.787	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	237	HOH	0	-0.017	-0.009	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	238	HOH	0	0.012	0.000	27.394	0.005	0.005	0.000	0.000	0.000	0.000
146	A	239	HOH	0	-0.049	-0.035	25.012	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	241	HOH	0	0.013	0.020	12.230	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	242	HOH	0	-0.026	-0.013	30.908	0.003	0.003	0.000	0.000	0.000	0.000
149	A	243	HOH	0	0.031	0.015	29.367	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	244	HOH	0	-0.028	-0.030	10.417	0.021	0.021	0.000	0.000	0.000	0.000
151	A	245	HOH	0	-0.002	-0.003	17.679	0.008	0.008	0.000	0.000	0.000	0.000
152	A	246	HOH	0	-0.019	-0.019	12.848	0.031	0.031	0.000	0.000	0.000	0.000
153	A	247	HOH	0	-0.012	-0.018	18.530	0.004	0.004	0.000	0.000	0.000	0.000
154	A	248	HOH	0	0.033	0.022	27.013	0.000	0.000	0.000	0.000	0.000	0.000
155	A	249	HOH	0	0.021	0.018	6.352	0.001	0.001	0.000	0.000	0.000	0.000
156	A	251	HOH	0	-0.026	-0.022	30.048	0.003	0.003	0.000	0.000	0.000	0.000
157	A	252	HOH	0	-0.009	-0.007	8.408	0.099	0.099	0.000	0.000	0.000	0.000
158	A	253	HOH	0	-0.034	-0.028	29.157	0.003	0.003	0.000	0.000	0.000	0.000
159	A	254	HOH	0	0.024	0.022	25.473	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	255	HOH	0	-0.001	-0.001	24.269	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	256	HOH	0	0.018	0.020	21.044	0.005	0.005	0.000	0.000	0.000	0.000
162	A	257	HOH	0	-0.097	-0.075	29.013	0.004	0.004	0.000	0.000	0.000	0.000
163	A	258	HOH	0	-0.051	-0.037	19.045	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	260	HOH	0	-0.033	-0.016	16.295	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	263	HOH	0	0.001	-0.010	19.106	0.007	0.007	0.000	0.000	0.000	0.000
166	A	264	HOH	0	-0.030	-0.028	30.775	0.003	0.003	0.000	0.000	0.000	0.000
167	A	266	HOH	0	-0.030	-0.015	22.502	0.006	0.006	0.000	0.000	0.000	0.000
168	A	267	HOH	0	-0.043	-0.021	32.282	0.004	0.004	0.000	0.000	0.000	0.000
169	A	268	HOH	0	-0.056	-0.036	27.727	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	270	HOH	0	-0.048	-0.033	20.722	0.000	0.000	0.000	0.000	0.000	0.000
171	A	271	HOH	0	-0.021	-0.015	25.191	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	272	HOH	0	0.015	0.010	9.583	0.090	0.090	0.000	0.000	0.000	0.000
173	A	273	HOH	0	-0.005	-0.012	3.765	1.083	1.157	0.000	-0.018	-0.056	0.000
174	A	275	HOH	0	0.002	-0.009	20.679	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	276	HOH	0	-0.047	-0.034	25.958	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	277	HOH	0	-0.040	-0.019	11.972	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	278	HOH	0	-0.014	-0.016	3.393	0.129	0.546	0.041	-0.251	-0.207	-0.002
178	A	279	HOH	0	0.001	-0.003	27.653	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	280	HOH	0	-0.024	-0.026	30.959	0.003	0.003	0.000	0.000	0.000	0.000
180	A	281	HOH	0	-0.014	-0.026	31.197	0.005	0.005	0.000	0.000	0.000	0.000
181	A	282	HOH	0	-0.027	-0.025	26.124	0.005	0.005	0.000	0.000	0.000	0.000
182	A	283	HOH	0	-0.038	-0.024	25.711	0.006	0.006	0.000	0.000	0.000	0.000
183	A	284	HOH	0	-0.022	-0.020	33.317	0.003	0.003	0.000	0.000	0.000	0.000
184	A	285	HOH	0	-0.040	-0.025	33.070	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	286	HOH	0	0.008	0.012	26.573	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	288	HOH	0	-0.016	-0.014	7.160	0.113	0.113	0.000	0.000	0.000	0.000
187	A	291	HOH	0	-0.006	0.000	28.590	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	292	HOH	0	0.033	0.022	13.773	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	294	HOH	0	-0.023	-0.002	9.764	0.037	0.037	0.000	0.000	0.000	0.000
190	A	296	HOH	0	0.005	0.003	13.707	0.024	0.024	0.000	0.000	0.000	0.000
191	A	297	HOH	0	-0.035	-0.024	12.158	0.079	0.079	0.000	0.000	0.000	0.000
192	A	299	HOH	0	-0.029	-0.026	35.687	0.001	0.001	0.000	0.000	0.000	0.000
193	A	300	HOH	0	-0.021	-0.018	27.603	0.005	0.005	0.000	0.000	0.000	0.000
194	A	301	HOH	0	-0.037	-0.023	8.044	0.213	0.213	0.000	0.000	0.000	0.000
195	A	303	HOH	0	0.005	0.008	30.951	0.001	0.001	0.000	0.000	0.000	0.000
196	A	304	HOH	0	-0.086	-0.064	27.359	0.002	0.002	0.000	0.000	0.000	0.000
197	A	305	HOH	0	0.015	0.003	31.879	0.005	0.005	0.000	0.000	0.000	0.000
198	A	308	HOH	0	-0.050	-0.036	21.085	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	319	HOH	0	-0.018	-0.024	33.432	0.000	0.000	0.000	0.000	0.000	0.000
200	A	320	HOH	0	-0.019	-0.025	29.670	0.001	0.001	0.000	0.000	0.000	0.000
201	A	321	HOH	0	0.019	0.016	17.404	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	322	HOH	0	-0.040	-0.028	11.282	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	323	HOH	0	-0.001	-0.016	33.356	0.003	0.003	0.000	0.000	0.000	0.000
204	A	324	HOH	0	0.029	0.017	25.125	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	325	HOH	0	-0.032	-0.025	28.578	0.000	0.000	0.000	0.000	0.000	0.000
206	A	328	HOH	0	0.030	0.023	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	329	HOH	0	0.029	0.018	6.769	-0.294	-0.294	0.000	0.000	0.000	0.000
208	A	331	HOH	0	-0.032	-0.024	18.837	0.012	0.012	0.000	0.000	0.000	0.000
209	A	332	HOH	0	-0.017	-0.015	25.024	0.006	0.006	0.000	0.000	0.000	0.000
210	A	333	HOH	0	-0.008	-0.015	28.438	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	336	HOH	0	0.035	0.024	20.465	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	337	HOH	0	-0.052	-0.046	14.942	0.004	0.004	0.000	0.000	0.000	0.000
213	A	344	HOH	0	-0.059	-0.047	14.579	0.019	0.019	0.000	0.000	0.000	0.000
214	A	345	HOH	0	-0.047	-0.026	35.515	0.003	0.003	0.000	0.000	0.000	0.000
215	A	346	HOH	0	-0.038	-0.024	30.997	0.001	0.001	0.000	0.000	0.000	0.000
216	A	347	HOH	0	-0.076	-0.067	17.569	0.005	0.005	0.000	0.000	0.000	0.000
217	A	349	HOH	0	0.011	-0.021	27.775	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	352	HOH	0	-0.041	-0.030	29.577	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	354	HOH	0	-0.045	-0.030	15.116	0.027	0.027	0.000	0.000	0.000	0.000
220	A	355	HOH	0	0.032	0.020	29.918	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	356	HOH	0	-0.015	-0.015	16.038	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	357	HOH	0	-0.009	-0.016	18.269	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	359	HOH	0	-0.032	-0.028	20.548	0.012	0.012	0.000	0.000	0.000	0.000
224	A	360	HOH	0	0.008	0.010	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	361	HOH	0	-0.027	-0.023	3.649	0.640	0.717	0.000	-0.029	-0.048	0.000
226	A	373	HOH	0	-0.051	-0.036	29.785	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLY)