FMO DATABASE

FMODB ID: PK2J3

Calculation Name: 3QHP-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHP

Chain ID: A

ChEMBL ID:

UniProt ID: O25175

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	270
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1976095.120277
FMO2-HF: Nuclear repulsion	1905949.843764
FMO2-HF: Total energy	-70145.276513
FMO2-MP2: Total energy	-70348.896582

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:201:THR)

Summations of interaction energy for fragment #1(A:201:THR)

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.
-13.961	-10.513	13.994	-6.016	-11.425	-0.021

Interaction energy analysis for fragmet #1(A:201:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.021

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	203	PHE	0	0.010	0.013	3.006	-1.256	1.853	0.066	-1.475	-1.699	0.001
4	A	204	LYS	1	0.900	0.943	3.437	2.043	2.929	0.027	-0.383	-0.530	-0.003
5	A	205	ILE	0	0.034	0.016	5.292	0.333	0.363	-0.001	0.000	-0.028	0.000
6	A	206	ALA	0	0.029	0.022	8.103	0.276	0.276	0.000	0.000	0.000	0.000
7	A	207	MET	0	-0.061	-0.015	11.014	0.026	0.026	0.000	0.000	0.000	0.000
8	A	208	VAL	0	0.012	0.014	14.215	0.077	0.077	0.000	0.000	0.000	0.000
9	A	209	GLY	0	0.046	0.042	16.873	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	210	ARG	1	0.932	0.960	19.499	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	211	TYR	0	-0.060	-0.036	15.891	0.015	0.015	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.035	-0.020	21.008	0.002	0.002	0.000	0.000	0.000	0.000
13	A	213	ASN	0	0.074	0.014	22.618	0.014	0.014	0.000	0.000	0.000	0.000
14	A	214	GLU	-1	-0.869	-0.895	24.266	0.066	0.066	0.000	0.000	0.000	0.000
15	A	215	LYS	1	0.757	0.885	20.316	0.033	0.033	0.000	0.000	0.000	0.000
16	A	216	ASN	0	0.057	0.028	20.107	0.019	0.019	0.000	0.000	0.000	0.000
17	A	217	GLN	0	0.115	0.021	15.820	0.018	0.018	0.000	0.000	0.000	0.000
18	A	218	SER	0	-0.015	-0.023	15.563	0.057	0.057	0.000	0.000	0.000	0.000
19	A	219	VAL	0	-0.050	0.002	16.503	0.043	0.043	0.000	0.000	0.000	0.000
20	A	220	LEU	0	0.058	0.037	11.096	0.009	0.009	0.000	0.000	0.000	0.000
21	A	221	ILE	0	-0.009	-0.005	11.715	0.028	0.028	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.904	0.935	12.174	-0.209	-0.209	0.000	0.000	0.000	0.000
23	A	223	ALA	0	0.028	0.014	13.365	0.026	0.026	0.000	0.000	0.000	0.000
24	A	224	VAL	0	0.040	0.030	7.056	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	225	ALA	0	-0.038	-0.022	10.053	0.092	0.092	0.000	0.000	0.000	0.000
26	A	226	LEU	0	-0.039	-0.014	11.802	0.016	0.016	0.000	0.000	0.000	0.000
27	A	227	SER	0	-0.045	-0.022	9.836	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	228	LYS	1	0.882	0.943	11.550	0.310	0.310	0.000	0.000	0.000	0.000
29	A	229	TYR	0	-0.071	-0.072	7.360	0.049	0.049	0.000	0.000	0.000	0.000
30	A	230	LYS	1	0.819	0.922	6.321	-1.259	-1.259	0.000	0.000	0.000	0.000
31	A	231	GLN	0	-0.003	-0.011	5.305	0.993	0.993	0.000	0.000	0.000	0.000
32	A	232	ASP	-1	-0.893	-0.933	2.574	1.923	2.648	0.504	-0.233	-0.996	-0.003
33	A	233	ILE	0	0.026	0.007	2.477	-3.396	-3.706	3.785	-1.102	-2.374	-0.020
34	A	234	VAL	0	-0.025	-0.009	2.052	3.159	0.168	9.233	-1.992	-4.251	-0.002
35	A	235	LEU	0	-0.007	-0.002	3.772	-1.086	-1.031	0.008	0.016	-0.079	0.000
36	A	236	LEU	0	-0.005	-0.007	6.699	0.386	0.386	0.000	0.000	0.000	0.000
37	A	237	LEU	0	0.018	0.011	9.598	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	238	LYS	1	0.824	0.914	11.389	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	239	GLY	0	0.069	0.019	15.503	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	240	LYS	1	0.941	0.981	19.127	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	241	GLY	0	0.026	0.017	21.976	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	242	PRO	0	0.056	0.026	23.726	0.029	0.029	0.000	0.000	0.000	0.000
43	A	243	ASP	-1	-0.723	-0.839	21.384	0.208	0.208	0.000	0.000	0.000	0.000
44	A	244	GLU	-1	-0.824	-0.881	19.587	0.353	0.353	0.000	0.000	0.000	0.000
45	A	245	LYS	1	0.918	0.963	19.030	-0.286	-0.286	0.000	0.000	0.000	0.000
46	A	246	LYS	1	0.935	0.966	19.722	-0.177	-0.177	0.000	0.000	0.000	0.000
47	A	247	ILE	0	0.023	0.003	16.242	0.048	0.048	0.000	0.000	0.000	0.000
48	A	248	LYS	1	0.838	0.920	15.004	-0.407	-0.407	0.000	0.000	0.000	0.000
49	A	249	LEU	0	-0.004	0.009	15.049	0.125	0.125	0.000	0.000	0.000	0.000
50	A	250	LEU	0	-0.040	-0.009	15.717	0.047	0.047	0.000	0.000	0.000	0.000
51	A	251	ALA	0	0.038	0.016	10.905	0.016	0.016	0.000	0.000	0.000	0.000
52	A	252	GLN	0	0.049	0.037	11.923	0.047	0.047	0.000	0.000	0.000	0.000
53	A	253	LYS	1	0.951	0.985	13.586	-0.437	-0.437	0.000	0.000	0.000	0.000
54	A	254	LEU	0	-0.038	-0.015	13.166	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	255	GLY	0	0.060	0.031	11.107	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	256	VAL	0	-0.063	-0.026	7.778	0.361	0.361	0.000	0.000	0.000	0.000
57	A	257	LYS	1	0.909	0.966	2.619	-14.535	-12.608	0.373	-0.846	-1.453	0.006
58	A	258	ALA	0	0.003	-0.009	6.089	-0.739	-0.739	0.000	0.000	0.000	0.000
59	A	259	GLU	-1	-0.805	-0.858	7.905	0.454	0.454	0.000	0.000	0.000	0.000
60	A	260	PHE	0	0.008	-0.011	9.719	-0.272	-0.272	0.000	0.000	0.000	0.000
61	A	261	GLY	0	-0.002	0.010	13.448	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	262	PHE	0	-0.026	-0.022	16.245	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	263	VAL	0	0.025	0.020	15.591	0.002	0.002	0.000	0.000	0.000	0.000
64	A	264	ASN	0	-0.002	-0.002	18.703	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	265	SER	0	0.066	-0.002	20.666	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	266	ASN	0	-0.007	0.010	21.951	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	267	GLU	-1	-0.881	-0.955	17.727	-0.144	-0.144	0.000	0.000	0.000	0.000
68	A	268	LEU	0	-0.034	0.001	15.918	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	269	LEU	0	0.076	0.043	16.201	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	270	GLU	-1	-0.853	-0.938	15.393	-0.659	-0.659	0.000	0.000	0.000	0.000
71	A	271	ILE	0	0.009	0.020	11.119	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	272	LEU	0	0.004	0.005	11.793	-0.243	-0.243	0.000	0.000	0.000	0.000
73	A	273	LYS	1	0.879	0.956	13.548	0.521	0.521	0.000	0.000	0.000	0.000
74	A	274	THR	0	-0.090	-0.039	8.678	-0.209	-0.209	0.000	0.000	0.000	0.000
75	A	275	CYS	0	-0.057	-0.007	8.687	-0.547	-0.547	0.000	0.000	0.000	0.000
76	A	276	THR	0	0.009	0.004	7.638	0.003	0.003	0.000	0.000	0.000	0.000
77	A	277	LEU	0	-0.003	0.000	9.609	0.238	0.238	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.023	0.005	10.910	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	279	VAL	0	-0.001	0.000	12.473	0.043	0.043	0.000	0.000	0.000	0.000
80	A	280	HIS	0	-0.017	-0.030	14.805	0.060	0.060	0.000	0.000	0.000	0.000
81	A	281	ALA	0	0.055	0.007	17.131	0.001	0.001	0.000	0.000	0.000	0.000
82	A	282	ALA	0	-0.097	-0.032	19.029	0.029	0.029	0.000	0.000	0.000	0.000
83	A	283	ASN	0	0.028	0.025	22.235	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	284	VAL	0	0.085	0.057	25.450	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	285	GLU	-1	-0.763	-0.846	27.073	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	286	SER	0	-0.130	-0.043	24.778	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	287	GLU	-1	-0.684	-0.805	22.970	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	288	ALA	0	0.086	0.022	22.752	0.006	0.006	0.000	0.000	0.000	0.000
89	A	289	ILE	0	0.001	0.029	22.955	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	290	ALA	0	0.061	0.001	18.253	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	291	CYS	0	-0.072	-0.021	18.888	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	292	LEU	0	0.060	0.037	19.950	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	293	GLU	-1	-0.873	-0.940	19.425	-0.301	-0.301	0.000	0.000	0.000	0.000
94	A	294	ALA	0	-0.005	-0.011	16.326	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	295	ILE	0	-0.031	-0.014	18.105	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	296	SER	0	0.013	0.000	20.266	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	297	VAL	0	-0.038	-0.005	17.531	0.004	0.004	0.000	0.000	0.000	0.000
98	A	298	GLY	0	0.003	0.025	18.913	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	299	ILE	0	-0.055	-0.017	13.438	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	300	VAL	0	0.006	-0.007	15.194	0.093	0.093	0.000	0.000	0.000	0.000
101	A	301	PRO	0	-0.024	0.002	14.887	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	302	VAL	0	-0.022	-0.016	14.795	0.019	0.019	0.000	0.000	0.000	0.000
103	A	303	ILE	0	-0.027	-0.029	17.204	0.023	0.023	0.000	0.000	0.000	0.000
104	A	304	ALA	0	-0.004	0.012	20.025	0.009	0.009	0.000	0.000	0.000	0.000
105	A	305	ASN	0	0.045	0.026	22.022	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	306	SER	0	-0.024	-0.039	25.360	0.016	0.016	0.000	0.000	0.000	0.000
107	A	307	PRO	0	0.015	-0.007	27.357	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	308	LEU	0	0.031	0.026	30.496	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	309	SER	0	-0.088	-0.062	25.220	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	310	ALA	0	0.090	0.037	28.453	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	311	THR	0	0.052	0.027	22.486	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	312	ARG	1	0.901	0.973	24.593	0.065	0.065	0.000	0.000	0.000	0.000
113	A	313	GLN	0	0.007	0.025	25.642	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	314	PHE	0	0.022	0.006	23.228	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	315	ALA	0	-0.021	0.014	22.978	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	316	LEU	0	0.043	0.024	23.625	0.024	0.024	0.000	0.000	0.000	0.000
117	A	317	ASP	-1	-0.757	-0.845	23.121	-0.291	-0.291	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.873	-0.944	23.670	-0.170	-0.170	0.000	0.000	0.000	0.000
119	A	319	ARG	1	0.816	0.876	19.856	0.349	0.349	0.000	0.000	0.000	0.000
120	A	320	SER	0	-0.011	-0.005	18.697	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	321	LEU	0	-0.034	0.011	20.038	0.013	0.013	0.000	0.000	0.000	0.000
122	A	322	PHE	0	0.009	0.017	18.517	0.002	0.002	0.000	0.000	0.000	0.000
123	A	323	GLU	-1	-0.755	-0.825	21.266	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	324	PRO	0	0.020	0.016	22.656	0.015	0.015	0.000	0.000	0.000	0.000
125	A	325	ASN	0	0.016	-0.003	21.649	0.024	0.024	0.000	0.000	0.000	0.000
126	A	326	ASN	0	0.034	0.039	21.936	0.045	0.045	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.022	-0.004	17.179	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	328	LYS	1	0.920	0.940	17.129	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	329	ASP	-1	-0.774	-0.844	18.402	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	330	LEU	0	-0.010	-0.001	14.569	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	331	SER	0	-0.043	-0.033	13.345	-0.065	-0.065	0.000	0.000	0.000	0.000
132	A	332	ALA	0	0.016	0.027	14.148	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	333	LYS	1	0.827	0.919	16.422	0.105	0.105	0.000	0.000	0.000	0.000
134	A	334	ILE	0	0.014	0.001	9.898	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	335	ASP	-1	-0.697	-0.809	11.474	-0.308	-0.308	0.000	0.000	0.000	0.000
136	A	336	TRP	0	0.039	0.023	12.944	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	337	TRP	0	0.019	-0.002	13.249	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	338	LEU	0	-0.075	-0.024	7.762	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	339	GLU	-1	-0.783	-0.838	11.314	-0.420	-0.420	0.000	0.000	0.000	0.000
140	A	340	ASN	0	-0.065	-0.028	13.961	0.060	0.060	0.000	0.000	0.000	0.000
141	A	341	LYS	1	0.957	0.985	12.709	1.373	1.373	0.000	0.000	0.000	0.000
142	A	342	LEU	0	0.032	0.022	15.310	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	343	GLU	-1	-0.703	-0.820	19.023	-0.379	-0.379	0.000	0.000	0.000	0.000
144	A	344	ARG	1	0.817	0.883	11.646	1.311	1.311	0.000	0.000	0.000	0.000
145	A	345	GLU	-1	-0.809	-0.877	16.220	-0.954	-0.954	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.825	0.889	18.137	0.400	0.400	0.000	0.000	0.000	0.000
147	A	347	MET	0	-0.013	-0.013	19.405	0.043	0.043	0.000	0.000	0.000	0.000
148	A	348	GLN	0	0.000	0.017	14.709	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	349	ASN	0	0.064	0.025	19.227	0.000	0.000	0.000	0.000	0.000	0.000
150	A	350	GLU	-1	-0.800	-0.875	22.665	-0.273	-0.273	0.000	0.000	0.000	0.000
151	A	351	TYR	0	-0.007	-0.017	20.198	0.045	0.045	0.000	0.000	0.000	0.000
152	A	352	ALA	0	0.070	0.044	22.179	0.031	0.031	0.000	0.000	0.000	0.000
153	A	353	LYS	1	0.861	0.943	23.545	0.328	0.328	0.000	0.000	0.000	0.000
154	A	354	SER	0	-0.050	-0.025	24.894	0.026	0.026	0.000	0.000	0.000	0.000
155	A	355	ALA	0	0.033	0.016	23.974	0.024	0.024	0.000	0.000	0.000	0.000
156	A	356	LEU	0	0.023	0.017	26.103	0.022	0.022	0.000	0.000	0.000	0.000
157	A	357	ASN	0	-0.042	-0.035	28.825	0.016	0.016	0.000	0.000	0.000	0.000
158	A	358	TYR	0	-0.036	-0.001	28.214	0.015	0.015	0.000	0.000	0.000	0.000
159	A	359	THR	0	0.002	0.011	28.139	0.012	0.012	0.000	0.000	0.000	0.000
160	A	0	NME	0	0.032	0.053	30.545	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1	HOH	0	-0.038	-0.024	17.076	0.016	0.016	0.000	0.000	0.000	0.000
162	A	2	HOH	0	-0.006	-0.015	4.593	0.001	0.018	-0.001	-0.001	-0.015	0.000
163	A	3	HOH	0	-0.023	-0.026	13.182	0.068	0.068	0.000	0.000	0.000	0.000
164	A	6	HOH	0	-0.009	-0.024	21.471	0.006	0.006	0.000	0.000	0.000	0.000
165	A	7	HOH	0	0.015	0.010	20.684	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	8	HOH	0	-0.034	-0.021	19.428	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	9	HOH	0	0.016	0.010	20.311	0.010	0.010	0.000	0.000	0.000	0.000
168	A	10	HOH	0	-0.027	-0.007	15.929	0.020	0.020	0.000	0.000	0.000	0.000
169	A	12	HOH	0	-0.013	-0.008	17.662	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	15	HOH	0	-0.060	-0.044	12.069	0.039	0.039	0.000	0.000	0.000	0.000
171	A	18	HOH	0	-0.022	-0.026	12.377	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	20	HOH	0	-0.044	-0.038	21.139	0.022	0.022	0.000	0.000	0.000	0.000
173	A	21	HOH	0	-0.014	-0.003	20.306	0.015	0.015	0.000	0.000	0.000	0.000
174	A	24	HOH	0	0.024	0.012	24.588	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	27	HOH	0	-0.027	-0.029	23.317	0.010	0.010	0.000	0.000	0.000	0.000
176	A	28	HOH	0	-0.038	-0.038	14.809	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	32	HOH	0	-0.044	-0.037	24.935	0.009	0.009	0.000	0.000	0.000	0.000
178	A	36	HOH	0	-0.027	-0.020	24.232	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	37	HOH	0	-0.003	-0.015	22.822	0.006	0.006	0.000	0.000	0.000	0.000
180	A	38	HOH	0	-0.035	-0.032	25.699	0.002	0.002	0.000	0.000	0.000	0.000
181	A	39	HOH	0	-0.050	-0.041	21.016	0.025	0.025	0.000	0.000	0.000	0.000
182	A	42	HOH	0	-0.032	-0.026	19.748	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	43	HOH	0	-0.020	-0.021	22.844	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	44	HOH	0	-0.053	-0.045	13.659	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	46	HOH	0	-0.013	-0.008	17.218	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	47	HOH	0	-0.008	-0.008	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	50	HOH	0	-0.040	-0.032	23.379	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	53	HOH	0	-0.047	-0.034	26.725	0.010	0.010	0.000	0.000	0.000	0.000
189	A	55	HOH	0	0.000	-0.008	19.802	0.013	0.013	0.000	0.000	0.000	0.000
190	A	57	HOH	0	0.000	0.012	26.842	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	61	HOH	0	-0.040	-0.022	14.866	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	62	HOH	0	-0.020	0.003	13.076	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	64	HOH	0	0.009	0.012	23.436	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	65	HOH	0	-0.014	-0.011	19.966	0.027	0.027	0.000	0.000	0.000	0.000
195	A	68	HOH	0	-0.019	-0.036	27.781	0.005	0.005	0.000	0.000	0.000	0.000
196	A	70	HOH	0	0.013	0.010	6.931	0.036	0.036	0.000	0.000	0.000	0.000
197	A	73	HOH	0	-0.067	-0.051	17.237	0.020	0.020	0.000	0.000	0.000	0.000
198	A	74	HOH	0	0.033	0.019	24.100	0.007	0.007	0.000	0.000	0.000	0.000
199	A	76	HOH	0	0.025	0.015	18.096	0.024	0.024	0.000	0.000	0.000	0.000
200	A	82	HOH	0	0.008	0.010	23.264	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	84	HOH	0	-0.038	-0.028	28.788	0.001	0.001	0.000	0.000	0.000	0.000
202	A	87	HOH	0	-0.018	-0.007	23.695	0.015	0.015	0.000	0.000	0.000	0.000
203	A	89	HOH	0	-0.026	-0.025	21.291	0.013	0.013	0.000	0.000	0.000	0.000
204	A	90	HOH	0	-0.015	-0.016	24.508	0.006	0.006	0.000	0.000	0.000	0.000
205	A	95	HOH	0	0.004	0.007	24.022	0.013	0.013	0.000	0.000	0.000	0.000
206	A	101	HOH	0	-0.030	-0.021	28.426	0.000	0.000	0.000	0.000	0.000	0.000
207	A	105	HOH	0	0.042	0.029	22.183	0.007	0.007	0.000	0.000	0.000	0.000
208	A	107	HOH	0	-0.022	-0.031	27.146	0.008	0.008	0.000	0.000	0.000	0.000
209	A	108	HOH	0	0.003	0.002	19.170	0.015	0.015	0.000	0.000	0.000	0.000
210	A	110	HOH	0	-0.033	-0.025	16.410	0.007	0.007	0.000	0.000	0.000	0.000
211	A	112	HOH	0	-0.071	-0.068	9.629	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	113	HOH	0	-0.044	-0.029	27.938	0.004	0.004	0.000	0.000	0.000	0.000
213	A	115	HOH	0	-0.034	-0.023	26.669	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	116	HOH	0	0.026	0.002	17.379	0.031	0.031	0.000	0.000	0.000	0.000
215	A	121	HOH	0	0.047	0.032	19.478	0.005	0.005	0.000	0.000	0.000	0.000
216	A	124	HOH	0	-0.031	-0.023	27.587	0.000	0.000	0.000	0.000	0.000	0.000
217	A	128	HOH	0	-0.020	-0.021	20.180	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	129	HOH	0	0.038	0.021	14.381	0.018	0.018	0.000	0.000	0.000	0.000
219	A	130	HOH	0	-0.026	-0.027	12.108	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	131	HOH	0	-0.024	-0.040	26.223	0.000	0.000	0.000	0.000	0.000	0.000
221	A	132	HOH	0	0.026	0.018	18.071	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	135	HOH	0	0.038	0.044	19.639	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	137	HOH	0	0.015	0.019	26.992	0.000	0.000	0.000	0.000	0.000	0.000
224	A	141	HOH	0	0.019	0.019	26.116	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	143	HOH	0	0.028	0.024	27.273	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	145	HOH	0	-0.044	-0.034	30.868	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	147	HOH	0	-0.010	-0.025	14.033	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	149	HOH	0	-0.056	-0.094	20.266	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	157	HOH	0	-0.071	-0.045	28.140	0.002	0.002	0.000	0.000	0.000	0.000
230	A	158	HOH	0	-0.016	-0.014	6.332	0.133	0.133	0.000	0.000	0.000	0.000
231	A	160	HOH	0	0.045	0.024	10.060	0.180	0.180	0.000	0.000	0.000	0.000
232	A	161	HOH	0	0.000	-0.013	24.832	0.011	0.011	0.000	0.000	0.000	0.000
233	A	169	HOH	0	-0.029	-0.048	21.142	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	185	HOH	0	-0.027	-0.016	14.304	0.065	0.065	0.000	0.000	0.000	0.000
235	A	187	HOH	0	-0.002	0.007	24.529	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	188	HOH	0	-0.066	-0.055	24.326	0.010	0.010	0.000	0.000	0.000	0.000
237	A	195	HOH	0	-0.020	-0.019	17.640	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	197	HOH	0	0.044	0.057	7.525	0.068	0.068	0.000	0.000	0.000	0.000
239	A	198	HOH	0	-0.010	-0.009	27.135	0.006	0.006	0.000	0.000	0.000	0.000
240	A	367	HOH	0	-0.040	-0.043	29.743	0.000	0.000	0.000	0.000	0.000	0.000
241	A	368	HOH	0	-0.045	-0.041	25.972	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	371	HOH	0	-0.032	-0.023	14.963	0.047	0.047	0.000	0.000	0.000	0.000
243	A	372	HOH	0	-0.009	-0.010	32.740	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	373	HOH	0	0.032	0.015	7.416	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	374	HOH	0	-0.008	-0.015	8.313	0.137	0.137	0.000	0.000	0.000	0.000
246	A	375	HOH	0	0.008	0.017	21.035	0.011	0.011	0.000	0.000	0.000	0.000
247	A	376	HOH	0	0.025	0.015	19.633	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	377	HOH	0	-0.060	-0.054	21.455	0.000	0.000	0.000	0.000	0.000	0.000
249	A	378	HOH	0	-0.018	-0.012	16.022	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	380	HOH	0	-0.020	-0.033	10.128	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	383	HOH	0	0.033	0.018	20.052	0.014	0.014	0.000	0.000	0.000	0.000
252	A	384	HOH	0	-0.049	-0.037	24.124	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	386	HOH	0	0.043	0.028	11.267	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	389	HOH	0	-0.023	-0.014	19.877	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	390	HOH	0	-0.056	-0.045	32.550	0.002	0.002	0.000	0.000	0.000	0.000
256	A	391	HOH	0	-0.026	-0.023	23.572	0.006	0.006	0.000	0.000	0.000	0.000
257	A	392	HOH	0	0.000	0.005	19.053	0.025	0.025	0.000	0.000	0.000	0.000
258	A	393	HOH	0	-0.047	-0.039	29.100	0.001	0.001	0.000	0.000	0.000	0.000
259	A	428	HOH	0	-0.014	-0.021	25.470	0.000	0.000	0.000	0.000	0.000	0.000
260	A	437	HOH	0	-0.039	-0.042	34.290	0.004	0.004	0.000	0.000	0.000	0.000
261	A	459	HOH	0	0.004	-0.006	26.050	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	467	HOH	0	-0.048	-0.037	12.947	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	469	HOH	0	0.001	0.019	7.417	-0.270	-0.270	0.000	0.000	0.000	0.000
264	A	497	HOH	0	-0.006	0.009	23.613	0.007	0.007	0.000	0.000	0.000	0.000
265	A	504	HOH	0	-0.003	0.008	28.612	0.002	0.002	0.000	0.000	0.000	0.000
266	A	519	HOH	0	0.027	0.010	24.566	0.000	0.000	0.000	0.000	0.000	0.000
267	A	550	HOH	0	-0.011	-0.014	23.952	0.008	0.008	0.000	0.000	0.000	0.000
268	A	554	HOH	0	-0.041	-0.016	32.690	0.002	0.002	0.000	0.000	0.000	0.000
269	B	4	HOH	0	0.039	0.024	20.713	0.016	0.016	0.000	0.000	0.000	0.000
270	B	14	HOH	0	0.034	0.035	13.205	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:201:THR)