FMO DATABASE

FMODB ID: P8N1Y

Calculation Name: 1QVE-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QVE

Chain ID: A

ChEMBL ID:

UniProt ID: P17838

Base Structure: X-ray

Registration Date: 2019-02-15

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1137278.970134
FMO2-HF: Nuclear repulsion	1083191.611495
FMO2-HF: Total energy	-54087.358639
FMO2-MP2: Total energy	-54238.652654

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:25:ILE)

Summations of interaction energy for fragment #1(A:25:ILE)

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.
-15.729	-8.768	10.743	-6.271	-11.431	-0.021

Interaction energy analysis for fragmet #1(A:25:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.016

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	27	GLU	-1	-0.702	-0.873	3.550	-5.542	-2.781	-0.003	-1.188	-1.570	0.005
4	A	28	PHE	0	-0.001	0.020	5.073	0.770	0.881	-0.001	-0.004	-0.106	0.000
5	A	29	ALA	0	0.000	-0.011	5.191	0.427	0.427	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.843	0.921	2.643	1.241	2.523	2.112	-0.856	-2.537	-0.007
7	A	31	ALA	0	0.059	0.035	6.251	0.324	0.324	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.006	0.006	9.414	0.290	0.290	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.032	0.000	8.301	0.111	0.111	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.020	0.000	9.991	0.064	0.064	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.764	-0.882	12.273	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.028	0.002	14.333	0.046	0.046	0.000	0.000	0.000	0.000
13	A	37	MET	0	0.012	0.013	14.491	0.047	0.047	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.027	-0.002	16.298	0.021	0.021	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.040	0.025	18.490	0.022	0.022	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.017	0.019	19.451	0.019	0.019	0.000	0.000	0.000	0.000
17	A	41	SER	0	-0.009	-0.032	19.341	0.017	0.017	0.000	0.000	0.000	0.000
18	A	42	GLY	0	0.004	0.021	21.938	0.008	0.008	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.031	0.021	24.607	0.007	0.007	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.851	0.926	22.214	0.130	0.130	0.000	0.000	0.000	0.000
21	A	45	THR	0	0.011	-0.003	26.865	0.009	0.009	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.953	0.990	30.090	0.084	0.084	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.028	0.013	28.401	0.007	0.007	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.035	0.001	30.360	0.006	0.006	0.000	0.000	0.000	0.000
25	A	49	ASP	-1	-0.718	-0.808	32.018	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.031	0.029	34.085	0.003	0.003	0.000	0.000	0.000	0.000
27	A	51	PHE	0	-0.017	-0.002	33.492	0.004	0.004	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.048	-0.023	35.553	0.003	0.003	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.019	0.003	37.625	0.004	0.004	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.769	-0.875	39.288	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	55	GLY	0	-0.019	0.011	38.365	0.004	0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.013	-0.010	37.253	0.005	0.005	0.000	0.000	0.000	0.000
33	A	93	CYS	0	-0.049	-0.009	28.801	0.003	0.003	0.000	0.000	0.000	0.000
34	A	58	PRO	0	0.052	0.050	31.798	0.004	0.004	0.000	0.000	0.000	0.000
35	A	59	ALA	0	0.047	0.022	31.684	0.002	0.002	0.000	0.000	0.000	0.000
36	A	60	ASN	0	0.008	0.022	28.015	0.008	0.008	0.000	0.000	0.000	0.000
37	A	61	THR	0	0.050	0.032	30.634	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	62	ALA	0	0.005	0.021	32.039	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.022	0.022	34.278	0.000	0.000	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.035	0.012	34.163	0.004	0.004	0.000	0.000	0.000	0.000
41	A	65	ALA	0	0.047	0.023	36.104	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.055	0.026	35.990	0.001	0.001	0.000	0.000	0.000	0.000
43	A	67	ILE	0	-0.034	0.002	30.178	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	68	GLU	-1	-0.862	-0.919	30.406	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.963	0.975	30.889	0.013	0.013	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.704	-0.826	26.546	0.001	0.001	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.052	-0.036	26.430	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.804	-0.877	27.414	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	73	ILE	0	-0.048	-0.009	24.089	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	74	ASN	0	-0.051	-0.027	22.542	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.073	0.029	20.110	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	76	LYS	1	0.899	0.963	17.048	0.391	0.391	0.000	0.000	0.000	0.000
53	A	77	TYR	0	-0.030	-0.046	14.599	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.020	0.025	16.696	0.045	0.045	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.007	-0.015	18.660	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.922	0.976	21.520	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	81	VAL	0	-0.008	-0.003	21.353	0.003	0.003	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.025	-0.024	23.709	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.046	-0.023	25.427	0.002	0.002	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.074	0.029	27.986	0.005	0.005	0.000	0.000	0.000	0.000
61	A	85	GLY	0	0.012	0.036	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	86	THR	0	-0.015	-0.002	29.511	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	87	ALA	0	0.078	0.045	32.102	0.001	0.001	0.000	0.000	0.000	0.000
64	A	88	ALA	0	0.013	0.017	33.189	0.006	0.006	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.081	0.041	35.094	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	90	SER	0	0.043	0.051	31.737	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	91	GLY	0	0.005	0.005	30.962	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.023	0.015	29.094	0.003	0.003	0.000	0.000	0.000	0.000
69	A	94	THR	0	0.015	-0.019	24.443	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.008	0.007	22.801	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	96	VAL	0	0.017	0.004	20.296	0.000	0.000	0.000	0.000	0.000	0.000
72	A	97	ALA	0	0.008	0.023	17.966	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	98	THR	0	0.002	-0.006	18.212	0.039	0.039	0.000	0.000	0.000	0.000
74	A	99	MET	0	-0.032	-0.004	12.721	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.893	0.944	16.764	0.157	0.157	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.045	0.010	16.874	0.025	0.025	0.000	0.000	0.000	0.000
77	A	102	SER	0	-0.039	-0.029	17.523	0.037	0.037	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.842	-0.908	16.918	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	104	VAL	0	0.043	0.043	12.552	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	105	ALA	0	-0.006	-0.004	8.458	0.069	0.069	0.000	0.000	0.000	0.000
81	A	106	THR	0	0.052	0.007	10.591	0.116	0.116	0.000	0.000	0.000	0.000
82	A	107	PRO	0	0.006	0.009	7.159	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	108	LEU	0	0.001	0.001	7.927	0.038	0.038	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.867	0.954	11.120	-0.167	-0.167	0.000	0.000	0.000	0.000
85	A	110	GLY	0	0.061	0.035	14.646	0.061	0.061	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.838	0.959	11.941	-0.559	-0.559	0.000	0.000	0.000	0.000
87	A	112	THR	0	0.013	0.015	15.113	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.007	0.004	13.285	0.037	0.037	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.006	0.003	16.278	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.037	-0.014	18.696	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.026	-0.006	21.372	0.008	0.008	0.000	0.000	0.000	0.000
92	A	117	LEU	0	0.001	0.022	24.276	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.050	0.035	27.284	0.013	0.013	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.038	-0.042	28.446	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.002	0.005	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.758	-0.843	33.561	0.013	0.013	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.859	0.937	31.713	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.040	0.019	33.905	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	124	SER	0	0.009	0.016	31.018	0.002	0.002	0.000	0.000	0.000	0.000
100	A	125	TYR	0	0.018	0.013	29.800	0.002	0.002	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.019	0.016	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	127	TRP	0	0.057	0.007	22.969	0.006	0.006	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.030	0.032	20.710	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	142	CYS	0	-0.066	-0.022	12.083	0.008	0.008	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.023	0.019	15.990	0.021	0.021	0.000	0.000	0.000	0.000
106	A	131	SER	0	0.017	-0.007	12.891	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.044	0.036	14.546	0.046	0.046	0.000	0.000	0.000	0.000
108	A	133	ALA	0	0.014	0.016	9.445	0.080	0.080	0.000	0.000	0.000	0.000
109	A	134	ASP	-1	-0.799	-0.897	6.740	2.133	2.133	0.000	0.000	0.000	0.000
110	A	135	ASN	0	0.108	0.032	7.475	-0.214	-0.214	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.889	0.973	1.924	-10.397	-12.630	7.189	-1.268	-3.688	0.005
112	A	137	TYR	0	-0.027	-0.031	3.101	-2.493	-0.493	0.308	-0.853	-1.456	-0.007
113	A	138	LEU	0	0.040	0.036	5.220	-0.408	-0.382	-0.001	0.000	-0.024	0.000
114	A	139	PRO	0	0.073	0.042	7.819	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	140	LYS	1	1.011	1.001	8.349	0.271	0.271	0.000	0.000	0.000	0.000
116	A	141	THR	0	-0.010	-0.012	11.269	0.073	0.073	0.000	0.000	0.000	0.000
117	A	143	GLN	0	-0.064	-0.008	7.333	0.173	0.173	0.000	0.000	0.000	0.000
118	A	144	THR	0	0.048	0.036	12.095	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.018	0.008	13.120	0.028	0.028	0.000	0.000	0.000	0.000
120	A	146	THR	0	0.000	0.008	14.092	0.018	0.018	0.000	0.000	0.000	0.000
121	A	147	THR	0	-0.003	0.010	15.836	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	148	THR	0	0.041	0.032	18.547	0.014	0.014	0.000	0.000	0.000	0.000
123	A	149	THR	0	0.023	0.034	20.669	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	150	PRO	-1	-0.847	-0.889	24.335	0.211	0.211	0.000	0.000	0.000	0.000
125	A	151	HOH	0	0.027	0.015	17.752	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	152	HOH	0	-0.011	-0.017	22.654	0.006	0.006	0.000	0.000	0.000	0.000
127	A	153	HOH	0	0.037	0.031	26.167	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	154	HOH	0	-0.020	-0.027	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	155	HOH	0	-0.027	-0.021	23.818	0.007	0.007	0.000	0.000	0.000	0.000
130	A	156	HOH	0	-0.042	-0.031	25.767	0.004	0.004	0.000	0.000	0.000	0.000
131	A	157	HOH	0	-0.031	-0.027	20.971	0.003	0.003	0.000	0.000	0.000	0.000
132	A	159	HOH	0	-0.009	-0.012	11.489	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	160	HOH	0	0.007	-0.002	9.151	0.029	0.029	0.000	0.000	0.000	0.000
134	A	161	HOH	0	0.030	0.031	20.633	0.006	0.006	0.000	0.000	0.000	0.000
135	A	163	HOH	0	0.010	0.005	21.570	0.005	0.005	0.000	0.000	0.000	0.000
136	A	164	HOH	0	0.006	0.002	29.236	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	165	HOH	0	-0.054	-0.025	27.697	0.005	0.005	0.000	0.000	0.000	0.000
138	A	166	HOH	0	-0.036	-0.019	7.765	0.170	0.170	0.000	0.000	0.000	0.000
139	A	167	HOH	0	-0.022	-0.021	19.690	0.009	0.009	0.000	0.000	0.000	0.000
140	A	168	HOH	0	0.010	-0.010	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	170	HOH	0	-0.054	-0.044	28.447	0.004	0.004	0.000	0.000	0.000	0.000
142	A	171	HOH	0	-0.005	-0.019	28.337	0.005	0.005	0.000	0.000	0.000	0.000
143	A	172	HOH	0	-0.041	-0.028	40.401	0.001	0.001	0.000	0.000	0.000	0.000
144	A	173	HOH	0	-0.033	-0.016	22.100	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	174	HOH	0	0.024	0.007	17.437	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	175	HOH	0	-0.019	-0.015	30.844	0.002	0.002	0.000	0.000	0.000	0.000
147	A	176	HOH	0	-0.012	-0.004	27.853	0.005	0.005	0.000	0.000	0.000	0.000
148	A	177	HOH	0	-0.004	-0.003	25.965	0.005	0.005	0.000	0.000	0.000	0.000
149	A	178	HOH	0	-0.059	-0.044	7.904	0.022	0.022	0.000	0.000	0.000	0.000
150	A	180	HOH	0	0.000	-0.013	25.953	0.001	0.001	0.000	0.000	0.000	0.000
151	A	181	HOH	0	-0.027	-0.022	25.009	0.003	0.003	0.000	0.000	0.000	0.000
152	A	182	HOH	0	-0.034	-0.028	19.796	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	183	HOH	0	0.030	0.031	37.410	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	184	HOH	0	0.008	0.006	17.831	0.014	0.014	0.000	0.000	0.000	0.000
155	A	185	HOH	0	-0.062	-0.045	35.226	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	186	HOH	0	-0.011	-0.015	34.896	0.002	0.002	0.000	0.000	0.000	0.000
157	A	187	HOH	0	-0.028	-0.021	33.448	0.003	0.003	0.000	0.000	0.000	0.000
158	A	189	HOH	0	-0.032	-0.021	21.898	0.005	0.005	0.000	0.000	0.000	0.000
159	A	190	HOH	0	-0.043	-0.048	24.198	0.004	0.004	0.000	0.000	0.000	0.000
160	A	191	HOH	0	0.029	0.014	22.337	0.010	0.010	0.000	0.000	0.000	0.000
161	A	192	HOH	0	-0.029	-0.021	29.157	0.002	0.002	0.000	0.000	0.000	0.000
162	A	193	HOH	0	0.003	0.008	34.816	0.000	0.000	0.000	0.000	0.000	0.000
163	A	194	HOH	0	-0.039	-0.041	13.256	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	195	HOH	0	-0.060	-0.058	10.292	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	196	HOH	0	-0.060	-0.051	27.967	0.003	0.003	0.000	0.000	0.000	0.000
166	A	197	HOH	0	0.004	-0.006	3.051	-0.773	0.091	0.224	-0.596	-0.491	-0.005
167	A	198	HOH	0	-0.054	-0.040	6.829	0.159	0.159	0.000	0.000	0.000	0.000
168	A	199	HOH	0	-0.021	-0.017	38.094	0.001	0.001	0.000	0.000	0.000	0.000
169	A	200	HOH	0	-0.050	-0.031	19.416	0.007	0.007	0.000	0.000	0.000	0.000
170	A	201	HOH	0	-0.017	-0.018	28.337	0.004	0.004	0.000	0.000	0.000	0.000
171	A	202	HOH	0	-0.032	-0.022	13.296	0.033	0.033	0.000	0.000	0.000	0.000
172	A	203	HOH	0	-0.078	-0.088	32.544	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	208	HOH	0	-0.034	-0.018	26.949	0.002	0.002	0.000	0.000	0.000	0.000
174	A	209	HOH	0	-0.044	-0.033	35.369	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	210	HOH	0	-0.028	-0.013	38.481	0.000	0.000	0.000	0.000	0.000	0.000
176	A	211	HOH	0	0.036	0.036	12.480	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	212	HOH	0	-0.087	-0.071	29.981	0.003	0.003	0.000	0.000	0.000	0.000
178	A	213	HOH	0	-0.018	-0.016	19.578	0.007	0.007	0.000	0.000	0.000	0.000
179	A	215	HOH	0	-0.041	-0.030	37.009	0.001	0.001	0.000	0.000	0.000	0.000
180	A	218	HOH	0	-0.030	-0.025	24.008	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	HOH	0	-0.034	-0.029	17.292	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	221	HOH	0	-0.023	-0.027	24.939	0.005	0.005	0.000	0.000	0.000	0.000
183	A	224	HOH	0	-0.021	-0.014	35.481	0.000	0.000	0.000	0.000	0.000	0.000
184	A	225	HOH	0	-0.019	-0.021	15.947	0.023	0.023	0.000	0.000	0.000	0.000
185	A	227	HOH	0	-0.023	-0.017	35.245	0.001	0.001	0.000	0.000	0.000	0.000
186	A	231	HOH	0	-0.024	-0.017	14.560	0.023	0.023	0.000	0.000	0.000	0.000
187	A	234	HOH	0	-0.040	-0.034	12.316	0.022	0.022	0.000	0.000	0.000	0.000
188	A	237	HOH	0	0.015	0.018	19.767	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	238	HOH	0	-0.022	-0.024	18.745	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	239	HOH	0	-0.027	-0.019	23.305	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	240	HOH	0	-0.009	-0.011	5.438	-0.105	-0.105	0.000	0.000	0.000	0.000
192	A	241	HOH	0	-0.063	-0.038	38.874	0.000	0.000	0.000	0.000	0.000	0.000
193	A	243	HOH	0	-0.051	-0.044	34.252	0.002	0.002	0.000	0.000	0.000	0.000
194	A	245	HOH	0	-0.056	-0.034	25.071	0.001	0.001	0.000	0.000	0.000	0.000
195	A	249	HOH	0	0.029	0.018	12.001	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	252	HOH	0	-0.022	-0.015	35.491	0.001	0.001	0.000	0.000	0.000	0.000
197	A	253	HOH	0	-0.034	-0.029	15.438	0.001	0.001	0.000	0.000	0.000	0.000
198	A	256	HOH	0	-0.046	-0.036	30.296	0.002	0.002	0.000	0.000	0.000	0.000
199	A	261	HOH	0	-0.016	-0.013	18.725	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	263	HOH	0	-0.034	-0.023	34.948	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	266	HOH	0	0.038	0.024	15.361	0.013	0.013	0.000	0.000	0.000	0.000
202	A	267	HOH	0	0.046	0.039	22.728	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	268	HOH	0	-0.043	-0.035	36.784	0.002	0.002	0.000	0.000	0.000	0.000
204	A	269	HOH	0	-0.015	-0.012	35.017	0.002	0.002	0.000	0.000	0.000	0.000
205	A	270	HOH	0	-0.048	-0.030	14.164	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	271	HOH	0	-0.011	-0.010	11.474	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	272	HOH	0	0.035	0.024	8.041	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	273	HOH	0	-0.028	-0.018	28.132	0.001	0.001	0.000	0.000	0.000	0.000
209	A	275	HOH	0	-0.034	-0.023	12.154	0.022	0.022	0.000	0.000	0.000	0.000
210	A	278	HOH	0	0.000	-0.005	19.716	0.000	0.000	0.000	0.000	0.000	0.000
211	A	279	HOH	0	-0.048	-0.045	22.165	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	282	HOH	0	0.046	0.028	23.867	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	283	HOH	0	-0.034	-0.029	37.123	0.000	0.000	0.000	0.000	0.000	0.000
214	A	284	HOH	0	-0.060	-0.039	35.012	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	285	HOH	0	-0.032	-0.016	6.637	0.112	0.112	0.000	0.000	0.000	0.000
216	A	286	HOH	0	-0.037	-0.020	32.367	0.000	0.000	0.000	0.000	0.000	0.000
217	A	287	HOH	0	-0.016	0.002	17.925	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	288	HOH	0	-0.041	-0.026	43.384	0.000	0.000	0.000	0.000	0.000	0.000
219	A	290	HOH	0	-0.018	-0.026	32.328	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	291	HOH	0	-0.056	-0.029	17.262	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	292	HOH	0	-0.024	-0.026	34.007	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	295	HOH	0	0.043	0.033	5.979	0.359	0.359	0.000	0.000	0.000	0.000
223	A	297	HOH	0	-0.021	-0.012	28.898	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	298	HOH	0	-0.018	-0.013	28.863	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	301	HOH	0	-0.042	-0.043	2.454	-2.549	-0.399	0.915	-1.506	-1.559	-0.012
226	A	302	HOH	0	-0.027	-0.019	38.759	0.001	0.001	0.000	0.000	0.000	0.000
227	B	214	HOH	0	-0.048	-0.037	38.054	0.001	0.001	0.000	0.000	0.000	0.000
228	B	229	HOH	0	-0.037	-0.021	41.807	0.001	0.001	0.000	0.000	0.000	0.000
229	B	282	HOH	0	-0.052	-0.033	43.403	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ILE)