FMO DATABASE

FMODB ID: XRYM8

Calculation Name: 1QCZ-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QCZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG18

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	254
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1650722.614099
FMO2-HF: Nuclear repulsion	1584358.842872
FMO2-HF: Total energy	-66363.771226
FMO2-MP2: Total energy	-66556.161288

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:6:ACE)

Summations of interaction energy for fragment #1(A:6:ACE)

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.
0.906	1.96	-0.011	-0.459	-0.584	-0.001

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.001

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	8	ALA	0	0.072	0.028	3.858	0.914	1.852	-0.011	-0.432	-0.495	-0.001
4	A	9	ARG	1	0.974	0.999	6.778	0.768	0.768	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.025	0.003	9.238	0.159	0.159	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.024	0.020	11.389	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.028	-0.011	14.035	0.051	0.051	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.018	0.010	16.734	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	14	MET	0	-0.035	-0.020	19.778	0.025	0.025	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.092	0.056	23.248	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.001	-0.024	26.593	0.003	0.003	0.000	0.000	0.000	0.000
12	A	17	LYS	1	1.047	1.021	25.141	0.062	0.062	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.009	0.027	26.170	0.001	0.001	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.720	-0.866	25.513	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	20	TRP	0	0.068	0.027	17.574	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.031	-0.001	23.781	0.004	0.004	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.003	-0.018	25.487	0.009	0.009	0.000	0.000	0.000	0.000
18	A	23	MET	0	0.021	-0.007	20.827	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	GLN	0	0.019	0.032	20.010	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.018	-0.006	19.761	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.021	0.001	18.289	0.008	0.008	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.017	-0.007	15.323	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.781	-0.816	15.244	0.018	0.018	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.010	0.005	16.216	0.021	0.021	0.000	0.000	0.000	0.000
25	A	30	PHE	0	-0.032	-0.026	11.638	0.009	0.009	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.920	-0.952	11.870	0.051	0.051	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.029	-0.006	13.359	0.050	0.050	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.034	-0.020	13.450	0.027	0.027	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.025	-0.004	8.299	0.049	0.049	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.020	-0.002	8.243	0.071	0.071	0.000	0.000	0.000	0.000
31	A	36	PRO	0	0.019	0.013	3.923	-0.146	-0.064	0.000	-0.019	-0.063	0.000
32	A	37	HIS	0	-0.016	-0.020	6.712	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	38	HIS	0	0.049	0.037	9.698	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.025	0.012	11.939	0.057	0.057	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.742	-0.802	15.532	-0.275	-0.275	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.043	-0.014	18.536	0.015	0.015	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.047	0.023	20.930	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.031	-0.023	23.729	0.010	0.010	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.059	0.015	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	45	HIS	0	-0.046	-0.030	29.287	0.002	0.002	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.828	0.917	28.676	0.090	0.090	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.013	-0.008	26.910	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.065	0.040	27.699	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.834	-0.914	28.545	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.845	0.917	21.118	0.179	0.179	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.036	-0.007	23.575	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.020	-0.004	23.969	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	53	SER	0	0.034	0.036	22.928	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	54	PHE	0	-0.031	-0.009	16.402	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.020	0.001	19.293	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.822	-0.913	20.807	-0.175	-0.175	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.025	0.020	17.724	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.031	-0.008	16.107	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.868	-0.922	14.848	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.876	-0.936	14.588	-0.366	-0.366	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.057	-0.022	12.562	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	62	GLY	0	-0.018	0.013	10.112	-0.204	-0.204	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.063	-0.070	10.718	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	64	GLN	0	0.009	-0.017	11.751	0.007	0.007	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.012	-0.012	14.071	0.067	0.067	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.028	0.021	14.928	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.010	0.008	16.601	0.034	0.034	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.016	0.004	19.188	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	69	GLY	0	-0.002	-0.003	22.106	0.015	0.015	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.014	-0.031	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.049	0.030	28.113	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.025	-0.008	31.671	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.015	0.006	34.976	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.048	-0.035	30.091	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	75	HIS	0	0.088	0.036	31.124	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.036	-0.007	23.649	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	PRO	0	0.013	0.000	24.891	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.102	0.034	25.869	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.039	-0.023	28.528	0.001	0.001	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.018	-0.006	21.536	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.025	0.013	24.533	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.042	-0.016	25.521	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.790	0.894	25.392	0.148	0.148	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.007	0.012	20.548	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.007	-0.002	22.340	0.018	0.018	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.000	0.023	16.694	0.006	0.006	0.000	0.000	0.000	0.000
82	A	87	PRO	0	-0.021	-0.012	18.201	0.019	0.019	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.006	0.011	19.392	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.047	-0.027	19.265	0.022	0.022	0.000	0.000	0.000	0.000
85	A	90	GLY	0	0.031	0.008	22.321	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.011	-0.014	22.880	0.010	0.010	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	0.000	25.837	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.016	-0.006	27.375	0.006	0.006	0.000	0.000	0.000	0.000
89	A	94	GLN	0	0.033	0.009	29.842	0.003	0.003	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.023	0.009	33.214	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.045	0.005	35.766	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.025	0.014	38.814	0.002	0.002	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.018	0.001	39.495	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.039	0.043	37.701	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	GLY	0	-0.016	-0.003	34.742	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.014	0.017	35.017	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.728	-0.850	36.953	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.010	-0.023	31.847	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.004	32.560	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	105	TYR	0	0.003	0.001	33.637	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.043	-0.028	33.761	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.046	-0.002	28.063	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.016	0.013	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.028	-0.007	32.389	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	MET	0	-0.009	0.059	29.846	0.002	0.002	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.014	0.003	33.592	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.983	0.957	33.930	0.053	0.053	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.013	-0.007	32.750	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	ILE	0	0.010	0.030	28.730	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	115	PRO	0	0.010	0.013	26.761	0.004	0.004	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.084	0.046	25.467	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	117	GLY	0	-0.012	0.004	25.066	0.011	0.011	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.034	-0.020	25.143	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.033	0.007	23.195	0.007	0.007	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.015	-0.024	27.106	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	ILE	0	0.029	0.024	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	122	GLY	0	-0.002	0.000	29.318	0.006	0.006	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.899	0.916	26.104	0.013	0.013	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.005	0.016	25.335	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.030	0.015	25.582	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.007	-0.012	22.305	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.024	0.017	20.934	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	128	ASN	0	0.049	-0.005	20.646	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.021	0.003	20.821	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.017	0.013	16.487	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.020	0.015	16.704	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.022	-0.007	18.594	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.035	0.005	15.226	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.039	0.022	14.116	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	135	GLN	0	-0.003	0.000	15.174	0.018	0.018	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.030	0.026	16.394	0.009	0.009	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.013	0.008	10.372	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	ALA	0	0.001	0.003	13.918	0.018	0.018	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.035	0.009	15.329	0.025	0.025	0.000	0.000	0.000	0.000
135	A	140	HIS	0	-0.021	0.015	14.520	0.023	0.023	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.782	-0.876	9.727	0.175	0.175	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.943	0.960	13.094	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.888	-0.943	10.922	0.497	0.497	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.016	0.002	11.086	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	145	HIS	0	0.011	0.026	13.056	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	146	GLN	0	0.008	0.009	16.324	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	147	ARG	1	0.868	0.930	9.644	-0.306	-0.306	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.012	0.006	16.315	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	149	ASN	0	-0.040	-0.016	18.201	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.783	-0.903	19.625	0.113	0.113	0.000	0.000	0.000	0.000
146	A	151	TRP	0	0.072	0.048	19.132	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.930	0.960	21.192	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.874	0.945	23.602	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.056	0.041	23.990	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.033	0.049	23.472	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.040	-0.012	27.178	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.816	-0.874	29.292	0.047	0.047	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.932	-0.945	29.563	0.031	0.031	0.000	0.000	0.000	0.000
154	A	159	VAL	0	-0.022	-0.006	31.445	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.079	-0.050	33.307	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.968	-0.976	32.276	0.043	0.043	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.052	-0.014	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.021	0.025	37.841	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.752	-0.816	40.335	0.011	0.011	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.000	-0.002	41.201	0.001	0.001	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.826	0.905	42.202	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.054	0.042	44.350	0.001	0.001	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.051	0.027	44.300	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	NME	0	0.020	0.026	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	202	HOH	0	-0.020	-0.022	30.001	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	203	HOH	0	0.059	0.034	27.455	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	204	HOH	0	-0.038	-0.025	30.063	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	205	HOH	0	-0.001	0.001	29.419	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	206	HOH	0	-0.020	-0.018	22.847	0.007	0.007	0.000	0.000	0.000	0.000
170	A	207	HOH	0	-0.052	-0.057	21.042	0.000	0.000	0.000	0.000	0.000	0.000
171	A	208	HOH	0	0.000	0.003	39.016	0.001	0.001	0.000	0.000	0.000	0.000
172	A	209	HOH	0	-0.021	-0.009	37.680	0.000	0.000	0.000	0.000	0.000	0.000
173	A	211	HOH	0	0.002	0.001	30.287	0.000	0.000	0.000	0.000	0.000	0.000
174	A	212	HOH	0	0.014	0.026	28.664	0.000	0.000	0.000	0.000	0.000	0.000
175	A	213	HOH	0	-0.028	-0.019	32.071	0.001	0.001	0.000	0.000	0.000	0.000
176	A	214	HOH	0	-0.013	-0.014	43.140	0.000	0.000	0.000	0.000	0.000	0.000
177	A	216	HOH	0	-0.038	-0.028	19.026	0.006	0.006	0.000	0.000	0.000	0.000
178	A	217	HOH	0	0.025	0.012	30.079	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	218	HOH	0	0.023	0.019	19.823	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	219	HOH	0	-0.011	-0.006	16.736	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	220	HOH	0	-0.018	-0.017	24.145	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	222	HOH	0	-0.034	-0.025	34.300	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	223	HOH	0	-0.029	-0.022	40.856	0.000	0.000	0.000	0.000	0.000	0.000
184	A	224	HOH	0	-0.019	-0.018	9.090	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	226	HOH	0	0.014	0.004	27.722	0.001	0.001	0.000	0.000	0.000	0.000
186	A	229	HOH	0	-0.036	-0.021	24.875	0.000	0.000	0.000	0.000	0.000	0.000
187	A	230	HOH	0	0.029	0.025	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	233	HOH	0	0.006	0.009	25.097	0.001	0.001	0.000	0.000	0.000	0.000
189	A	234	HOH	0	-0.016	-0.005	23.715	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	236	HOH	0	-0.014	-0.012	18.194	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	237	HOH	0	-0.041	-0.026	49.349	0.000	0.000	0.000	0.000	0.000	0.000
192	A	242	HOH	0	-0.041	-0.037	16.380	0.008	0.008	0.000	0.000	0.000	0.000
193	A	246	HOH	0	0.001	0.002	8.647	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	248	HOH	0	-0.068	-0.058	29.753	0.002	0.002	0.000	0.000	0.000	0.000
195	A	249	HOH	0	-0.037	-0.017	38.237	0.000	0.000	0.000	0.000	0.000	0.000
196	A	254	HOH	0	-0.003	-0.004	42.463	0.000	0.000	0.000	0.000	0.000	0.000
197	A	255	HOH	0	-0.053	-0.034	17.805	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	257	HOH	0	0.018	0.011	17.298	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	260	HOH	0	-0.007	-0.012	21.040	0.003	0.003	0.000	0.000	0.000	0.000
200	A	261	HOH	0	-0.030	-0.030	9.411	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	262	HOH	0	0.001	0.006	25.436	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	264	HOH	0	0.037	0.026	30.360	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	265	HOH	0	0.012	-0.001	7.495	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	267	HOH	0	-0.011	-0.001	25.987	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	274	HOH	0	-0.030	-0.022	28.260	0.003	0.003	0.000	0.000	0.000	0.000
206	A	276	HOH	0	0.007	0.010	34.548	0.002	0.002	0.000	0.000	0.000	0.000
207	A	277	HOH	0	-0.036	-0.038	26.472	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	278	HOH	0	-0.032	-0.026	20.054	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	279	HOH	0	-0.046	-0.033	23.867	0.004	0.004	0.000	0.000	0.000	0.000
210	A	283	HOH	0	-0.046	-0.039	29.834	0.002	0.002	0.000	0.000	0.000	0.000
211	A	285	HOH	0	0.019	0.015	51.512	0.000	0.000	0.000	0.000	0.000	0.000
212	A	286	HOH	0	-0.030	-0.026	43.333	0.000	0.000	0.000	0.000	0.000	0.000
213	A	287	HOH	0	-0.039	-0.033	38.545	0.001	0.001	0.000	0.000	0.000	0.000
214	A	289	HOH	0	-0.064	-0.044	39.194	0.001	0.001	0.000	0.000	0.000	0.000
215	A	290	HOH	0	-0.034	-0.063	23.352	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	291	HOH	0	-0.051	-0.033	17.879	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	292	HOH	0	-0.064	-0.051	27.001	0.005	0.005	0.000	0.000	0.000	0.000
218	A	294	HOH	0	-0.013	-0.010	17.983	0.005	0.005	0.000	0.000	0.000	0.000
219	A	297	HOH	0	-0.020	-0.017	21.485	0.006	0.006	0.000	0.000	0.000	0.000
220	A	299	HOH	0	-0.035	-0.017	22.183	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	300	HOH	0	-0.074	-0.078	19.286	0.005	0.005	0.000	0.000	0.000	0.000
222	A	301	HOH	0	-0.027	-0.027	28.118	0.001	0.001	0.000	0.000	0.000	0.000
223	A	303	HOH	0	-0.033	-0.018	24.378	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	305	HOH	0	-0.016	-0.027	16.241	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	306	HOH	0	-0.022	-0.014	29.644	0.000	0.000	0.000	0.000	0.000	0.000
226	A	307	HOH	0	-0.047	-0.052	32.373	0.000	0.000	0.000	0.000	0.000	0.000
227	A	310	HOH	0	-0.052	-0.039	14.055	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	311	HOH	0	-0.032	-0.020	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	315	HOH	0	0.017	0.013	32.394	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	316	HOH	0	-0.057	-0.052	18.159	0.011	0.011	0.000	0.000	0.000	0.000
231	A	317	HOH	0	-0.134	-0.131	47.373	0.000	0.000	0.000	0.000	0.000	0.000
232	A	319	HOH	0	-0.038	-0.026	18.377	0.003	0.003	0.000	0.000	0.000	0.000
233	A	320	HOH	0	-0.035	-0.022	48.506	0.000	0.000	0.000	0.000	0.000	0.000
234	A	321	HOH	0	-0.024	-0.016	20.672	0.000	0.000	0.000	0.000	0.000	0.000
235	A	322	HOH	0	-0.049	-0.072	27.238	0.002	0.002	0.000	0.000	0.000	0.000
236	A	324	HOH	0	-0.031	-0.017	10.961	0.001	0.001	0.000	0.000	0.000	0.000
237	A	326	HOH	0	0.035	0.024	11.091	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	327	HOH	0	-0.055	-0.037	8.686	-0.112	-0.112	0.000	0.000	0.000	0.000
239	A	328	HOH	0	-0.043	-0.063	17.644	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	331	HOH	0	-0.024	-0.012	11.351	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	334	HOH	0	-0.032	-0.022	30.018	0.000	0.000	0.000	0.000	0.000	0.000
242	A	335	HOH	0	-0.006	-0.024	20.093	0.007	0.007	0.000	0.000	0.000	0.000
243	A	341	HOH	0	0.025	0.025	21.876	0.001	0.001	0.000	0.000	0.000	0.000
244	A	345	HOH	0	-0.007	0.004	37.770	0.001	0.001	0.000	0.000	0.000	0.000
245	A	346	HOH	0	0.016	0.011	29.435	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	347	HOH	0	-0.029	-0.034	36.358	0.000	0.000	0.000	0.000	0.000	0.000
247	A	352	HOH	0	-0.016	-0.011	7.496	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	353	HOH	0	-0.021	-0.004	45.975	0.000	0.000	0.000	0.000	0.000	0.000
249	A	356	HOH	0	-0.024	-0.023	20.678	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	361	HOH	0	0.038	0.064	13.993	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	364	HOH	0	-0.002	-0.016	4.100	0.202	0.236	0.000	-0.008	-0.026	0.000
252	A	365	HOH	0	0.003	-0.045	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	366	HOH	0	-0.038	-0.023	35.907	0.000	0.000	0.000	0.000	0.000	0.000
254	A	367	HOH	0	-0.013	-0.008	42.038	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)