FMO DATABASE

FMODB ID: P37KL

Calculation Name: 1LMI-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LMI

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIP1

Base Structure: X-ray

Registration Date: 2018-09-06

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	230
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1288568.672096
FMO2-HF: Nuclear repulsion	1232972.140816
FMO2-HF: Total energy	-55596.53128
FMO2-MP2: Total energy	-55756.874347

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:SER)

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

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.
-44.189	-37.92	14.818	-11.372	-9.719	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.046

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	-0.120	-0.039	2.094	-9.508	-6.222	4.575	-3.616	-4.245	0.037
4	A	4	PRO	0	0.148	0.112	3.630	-3.111	-2.908	0.015	-0.207	-0.011	0.000
5	A	5	ILE	0	-0.050	0.005	6.431	0.292	0.292	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.029	-0.009	9.423	-0.209	-0.209	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.017	-0.014	12.484	0.132	0.132	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.973	1.002	16.088	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.042	0.013	19.461	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.045	-0.033	21.080	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.049	-0.039	19.328	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.822	-0.902	18.851	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.016	0.017	13.295	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.003	-0.003	14.680	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.004	-0.003	9.783	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.021	0.012	10.944	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.838	-0.918	10.326	0.321	0.321	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.014	-0.006	11.702	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.023	0.008	11.237	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.061	0.055	13.555	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.027	0.047	15.424	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.032	0.048	14.843	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.012	-0.011	14.889	0.076	0.076	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.034	-0.006	13.586	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.037	0.034	15.426	0.037	0.037	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.016	-0.013	14.612	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.859	0.933	17.430	0.099	0.099	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.038	0.025	17.903	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.011	-0.022	20.491	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.819	-0.875	23.697	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.031	0.024	21.598	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.791	0.894	25.083	0.161	0.161	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.032	0.012	28.286	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.011	-0.015	30.065	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.036	-0.028	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.004	0.008	32.091	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.019	0.014	34.144	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.013	-0.017	29.216	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.025	-0.027	33.105	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.057	0.022	34.475	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.118	-0.020	27.666	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.004	-0.003	31.367	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.004	-0.004	31.287	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	0.004	30.611	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.018	0.003	30.949	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.024	0.022	30.702	0.024	0.024	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.008	0.006	29.163	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.004	0.002	25.954	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.736	-0.852	26.274	-0.177	-0.177	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.025	0.018	22.562	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.016	-0.013	24.645	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.027	-0.007	20.502	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.025	0.003	21.510	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.020	0.009	18.432	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.040	0.014	19.814	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.050	0.032	19.742	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.013	0.008	18.113	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.784	0.844	17.952	-0.261	-0.261	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.059	0.023	19.461	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.006	0.047	21.822	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.041	0.030	18.042	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.035	0.036	19.637	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.040	0.007	18.317	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.043	0.023	14.967	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.044	0.013	16.407	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.008	0.006	18.156	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.018	0.014	11.428	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.002	0.014	14.130	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.009	-0.001	14.269	0.052	0.052	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.018	0.030	17.281	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.831	0.863	11.354	1.234	1.234	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.008	0.008	18.982	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.019	0.006	18.504	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.801	-0.881	17.756	-0.501	-0.501	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.013	0.017	16.655	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.010	0.013	17.282	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.014	-0.011	16.178	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.010	-0.028	19.028	0.033	0.033	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.853	0.926	17.182	0.624	0.624	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.008	0.011	19.109	0.052	0.052	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.069	-0.031	21.252	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.189	-0.220	21.357	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.250	0.291	23.408	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.020	0.015	25.743	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.008	0.010	28.607	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.046	0.013	30.104	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.015	0.026	31.179	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.853	-0.924	31.125	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.055	-0.008	26.319	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.068	-0.010	22.212	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.001	-0.051	26.221	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.025	0.003	23.702	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	0.015	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.011	-0.033	23.526	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.003	0.010	22.392	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.026	0.007	24.214	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.075	0.039	23.550	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.051	-0.023	24.480	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.879	-0.917	26.079	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.010	-0.008	24.454	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.024	-0.009	24.180	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.013	-0.013	24.216	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.066	0.038	25.731	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.821	0.925	25.581	0.140	0.140	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.016	0.002	20.410	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.002	-0.054	24.350	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.024	0.012	19.755	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.701	-0.791	24.833	-0.243	-0.243	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.016	-0.004	25.171	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.039	0.033	26.822	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.011	-0.006	26.949	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.019	0.000	25.403	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.022	25.759	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.026	0.010	22.082	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.032	-0.043	21.672	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.024	0.016	15.875	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.036	-0.004	16.585	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.020	0.010	12.056	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.081	-0.032	11.650	0.086	0.086	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.004	-0.026	9.344	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.058	0.040	7.006	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.044	-0.021	10.451	0.166	0.166	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.067	-0.036	7.197	0.205	0.205	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.858	-0.918	1.790	-30.306	-30.164	9.572	-5.784	-3.931	-0.075
125	A	125	ASP	-1	-0.749	-0.825	6.166	-0.945	-0.945	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.018	-0.016	5.132	-0.538	-0.538	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.011	-0.020	7.116	0.445	0.445	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.017	0.018	10.003	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.034	-0.032	12.775	0.077	0.077	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.937	-0.973	16.180	-0.440	-0.440	0.000	0.000	0.000	0.000
131	A	131	PRO	-1	-0.829	-0.852	18.606	-0.169	-0.169	0.000	0.000	0.000	0.000
132	A	132	HOH	0	-0.037	-0.021	25.547	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	HOH	0	0.042	0.030	27.694	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	HOH	0	0.002	0.003	22.451	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	136	HOH	0	-0.033	-0.029	17.468	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	HOH	0	0.044	0.035	20.225	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	HOH	0	-0.037	-0.033	27.509	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	HOH	0	0.003	0.003	31.088	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	HOH	0	-0.017	-0.012	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	HOH	0	0.022	0.016	23.548	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	HOH	0	-0.032	-0.015	24.865	0.005	0.005	0.000	0.000	0.000	0.000
142	A	143	HOH	0	-0.043	-0.030	27.599	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	HOH	0	-0.005	-0.017	14.372	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	146	HOH	0	0.031	0.017	29.070	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	HOH	0	-0.018	-0.020	23.670	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	HOH	0	0.035	0.025	27.506	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	HOH	0	0.026	0.016	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	HOH	0	-0.010	-0.010	10.027	0.027	0.027	0.000	0.000	0.000	0.000
149	A	151	HOH	0	-0.021	-0.018	27.008	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	HOH	0	0.002	0.002	15.344	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	153	HOH	0	0.023	0.025	15.676	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	154	HOH	0	-0.031	-0.021	28.803	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	HOH	0	0.009	0.013	13.934	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	156	HOH	0	-0.001	-0.006	29.945	0.005	0.005	0.000	0.000	0.000	0.000
155	A	158	HOH	0	-0.046	-0.040	16.434	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	160	HOH	0	0.000	-0.002	32.440	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	HOH	0	0.014	0.000	8.633	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	164	HOH	0	0.036	0.021	14.512	0.007	0.007	0.000	0.000	0.000	0.000
159	A	165	HOH	0	-0.012	-0.019	32.515	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	HOH	0	-0.076	-0.070	23.245	0.006	0.006	0.000	0.000	0.000	0.000
161	A	167	HOH	0	0.015	0.008	4.666	0.445	0.462	-0.001	-0.001	-0.016	0.000
162	A	168	HOH	0	-0.057	-0.040	21.173	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	169	HOH	0	0.029	0.016	8.886	0.171	0.171	0.000	0.000	0.000	0.000
164	A	170	HOH	0	-0.045	-0.033	22.581	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	HOH	0	0.009	0.009	19.867	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	172	HOH	0	-0.034	-0.025	28.098	0.005	0.005	0.000	0.000	0.000	0.000
167	A	173	HOH	0	-0.058	-0.082	24.965	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	174	HOH	0	-0.020	-0.017	18.563	0.018	0.018	0.000	0.000	0.000	0.000
169	A	175	HOH	0	-0.043	-0.023	28.068	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	HOH	0	-0.043	-0.029	33.904	0.004	0.004	0.000	0.000	0.000	0.000
171	A	177	HOH	0	-0.025	-0.030	8.736	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	178	HOH	0	-0.027	-0.030	2.594	-0.980	0.966	0.628	-1.429	-1.146	-0.011
173	A	179	HOH	0	0.031	0.019	34.329	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	180	HOH	0	-0.021	-0.022	23.287	0.011	0.011	0.000	0.000	0.000	0.000
175	A	181	HOH	0	-0.030	-0.060	34.071	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	HOH	0	-0.042	-0.037	19.070	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	183	HOH	0	0.004	0.019	34.217	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	HOH	0	-0.019	-0.003	23.598	0.011	0.011	0.000	0.000	0.000	0.000
179	A	186	HOH	0	-0.008	0.009	23.031	0.004	0.004	0.000	0.000	0.000	0.000
180	A	188	HOH	0	0.002	-0.003	31.706	0.004	0.004	0.000	0.000	0.000	0.000
181	A	189	HOH	0	-0.038	-0.063	28.567	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	191	HOH	0	-0.039	-0.054	20.482	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	193	HOH	0	0.013	0.003	22.097	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	HOH	0	0.037	-0.008	12.697	0.014	0.014	0.000	0.000	0.000	0.000
185	A	198	HOH	0	-0.041	-0.032	31.660	0.006	0.006	0.000	0.000	0.000	0.000
186	A	201	HOH	0	-0.010	-0.023	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	206	HOH	0	-0.027	-0.021	19.314	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	207	HOH	0	-0.033	-0.021	22.255	0.002	0.002	0.000	0.000	0.000	0.000
189	A	210	HOH	0	0.010	0.020	12.352	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	211	HOH	0	0.019	0.031	7.932	0.185	0.185	0.000	0.000	0.000	0.000
191	A	212	HOH	0	0.034	0.024	33.223	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	213	HOH	0	-0.008	-0.006	18.502	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	216	HOH	0	-0.021	-0.019	22.853	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	217	HOH	0	-0.002	0.014	35.037	0.003	0.003	0.000	0.000	0.000	0.000
195	A	218	HOH	0	-0.013	-0.013	8.789	0.027	0.027	0.000	0.000	0.000	0.000
196	A	219	HOH	0	-0.005	0.028	19.299	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	220	HOH	0	-0.055	-0.044	34.789	0.001	0.001	0.000	0.000	0.000	0.000
198	A	222	HOH	0	-0.062	-0.067	22.922	0.004	0.004	0.000	0.000	0.000	0.000
199	A	223	HOH	0	-0.030	-0.027	15.154	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	224	HOH	0	0.011	0.027	27.621	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	225	HOH	0	-0.032	-0.021	14.415	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	232	HOH	0	-0.037	-0.019	28.374	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	235	HOH	0	-0.070	-0.081	23.810	0.006	0.006	0.000	0.000	0.000	0.000
204	A	239	HOH	0	-0.022	-0.020	31.976	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	240	HOH	0	-0.011	0.016	32.600	0.002	0.002	0.000	0.000	0.000	0.000
206	A	241	HOH	0	0.011	0.006	31.570	0.003	0.003	0.000	0.000	0.000	0.000
207	A	247	HOH	0	0.012	0.000	9.555	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	252	HOH	0	-0.087	-0.080	3.081	-0.104	0.571	0.029	-0.335	-0.370	-0.002
209	A	253	HOH	0	-0.012	0.005	36.665	0.002	0.002	0.000	0.000	0.000	0.000
210	A	254	HOH	0	0.063	0.063	26.524	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	258	HOH	0	0.011	0.000	24.348	0.009	0.009	0.000	0.000	0.000	0.000
212	A	266	HOH	0	-0.029	-0.038	20.090	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	273	HOH	0	-0.058	-0.031	32.093	0.001	0.001	0.000	0.000	0.000	0.000
214	A	274	HOH	0	0.003	0.004	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	276	HOH	0	0.025	0.013	20.566	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	279	HOH	0	-0.021	-0.038	19.483	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	283	HOH	0	-0.028	-0.018	11.906	0.098	0.098	0.000	0.000	0.000	0.000
218	A	286	HOH	0	-0.017	-0.011	25.422	0.000	0.000	0.000	0.000	0.000	0.000
219	A	287	HOH	0	0.054	0.079	30.293	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	288	HOH	0	-0.023	-0.021	24.834	0.003	0.003	0.000	0.000	0.000	0.000
221	A	289	HOH	0	-0.060	-0.049	35.473	0.004	0.004	0.000	0.000	0.000	0.000
222	A	290	HOH	0	-0.045	-0.050	27.304	0.001	0.001	0.000	0.000	0.000	0.000
223	A	291	HOH	0	0.000	0.008	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	292	HOH	0	-0.045	-0.048	15.728	0.010	0.010	0.000	0.000	0.000	0.000
225	A	294	HOH	0	0.004	0.015	23.078	0.008	0.008	0.000	0.000	0.000	0.000
226	A	295	HOH	0	-0.039	-0.057	24.260	0.004	0.004	0.000	0.000	0.000	0.000
227	A	297	HOH	0	0.019	0.019	11.490	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	298	HOH	0	-0.033	-0.049	28.227	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	301	HOH	0	0.045	0.036	22.698	0.012	0.012	0.000	0.000	0.000	0.000
230	A	303	HOH	0	-0.004	-0.002	32.508	-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:1:SER)