FMO DATABASE

FMODB ID: LL489

Calculation Name: 6Z4U-AB-Xray188

Preferred Name:

Target Type:

Ligand Name: polyethylene glycol (n=34)

ligand 3-letter code: 15P

PDB ID: 6Z4U

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD2

Base Structure: X-ray

Registration Date: 2020-12-21

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1722981.768238
FMO2-HF: Nuclear repulsion	1655349.584304
FMO2-HF: Total energy	-67632.183934
FMO2-MP2: Total energy	-67828.500711

3D Structure

Snapshot

Ligand structure

15P

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.
-35.569	-14.084	28.587	-12.895	-37.172	-0.006

Interactive mode: IFIE and PIEDA for fragment #171(B:100:15P )

Summations of interaction energy for fragment #171(B:100:15P )

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.
-35.569	-14.084	28.587	-12.895	-37.172	0.006

Interaction energy analysis for fragmet #171(B:100:15P )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.018

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].
1	A	1	MET	1	0.815	0.897	20.965	-0.111	-0.111	0.000	0.000	0.000	0.000
2	A	2	ASP	-1	-0.754	-0.870	19.081	0.130	0.130	0.000	0.000	0.000	0.000
3	A	3	PRO	0	0.004	0.013	22.580	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	LYS	1	0.906	0.927	21.712	-0.073	-0.073	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.071	0.046	15.945	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.010	0.009	16.852	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.865	-0.895	18.275	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.015	0.021	16.235	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.007	0.027	17.318	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.051	0.012	13.419	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.021	0.016	12.762	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.013	0.014	11.632	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.825	0.900	8.352	-0.256	-0.256	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.048	0.035	8.347	0.231	0.231	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.020	-0.009	2.964	-0.888	-0.331	0.105	-0.144	-0.518	-0.001
16	A	16	ASP	-1	-0.775	-0.893	5.878	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.016	0.006	7.238	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.011	-0.009	8.979	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.020	-0.001	2.862	-0.654	-0.213	0.114	-0.095	-0.459	0.000
20	A	20	GLN	0	-0.032	-0.019	6.236	0.426	0.426	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.010	0.003	2.281	-1.092	-0.766	1.716	-0.350	-1.692	-0.004
22	A	22	ALA	0	-0.010	0.005	5.588	0.130	0.130	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.008	-0.018	7.444	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.021	0.012	9.592	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.921	0.953	10.256	-0.527	-0.527	0.000	0.000	0.000	0.000
26	A	26	NME	0	0.026	0.038	14.791	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	38	ACE	0	0.006	-0.028	17.705	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	39	PRO	0	-0.032	-0.038	12.728	0.223	0.223	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.851	0.965	12.505	-0.379	-0.379	0.000	0.000	0.000	0.000
30	A	41	VAL	0	0.018	0.005	9.411	0.026	0.026	0.000	0.000	0.000	0.000
31	A	42	TYR	0	-0.023	-0.015	8.258	0.014	0.014	0.000	0.000	0.000	0.000
32	A	43	PRO	0	0.078	0.035	7.644	0.063	0.063	0.000	0.000	0.000	0.000
33	A	44	ILE	0	-0.024	-0.013	2.433	-1.918	-0.336	0.853	-0.672	-1.762	0.004
34	A	45	ILE	0	-0.004	0.012	6.454	-0.182	-0.182	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.018	0.004	3.485	-0.699	0.129	0.033	-0.288	-0.573	0.002
36	A	47	ARG	1	0.871	0.917	7.276	-0.603	-0.603	0.000	0.000	0.000	0.000
37	A	48	LEU	0	-0.013	-0.017	6.964	0.005	0.005	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.041	0.019	10.483	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.051	-0.043	10.862	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	51	PRO	0	-0.041	-0.019	8.822	0.074	0.074	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.016	0.012	2.452	-0.725	-0.145	0.699	-0.219	-1.060	-0.001
42	A	53	SER	0	-0.005	-0.002	5.980	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.012	0.002	2.983	-0.683	-0.013	0.083	-0.154	-0.598	0.000
44	A	55	ASN	0	-0.022	-0.015	5.676	0.194	0.194	0.000	0.000	0.000	0.000
45	A	56	MET	0	0.032	0.031	8.705	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	57	ALA	0	0.000	-0.004	10.302	0.047	0.047	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.877	0.920	13.279	0.177	0.177	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.837	0.927	16.351	0.088	0.088	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.024	-0.028	19.443	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.025	0.005	22.188	0.008	0.008	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.042	-0.038	22.368	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.030	0.005	25.275	0.008	0.008	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.055	-0.031	26.410	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.889	-0.959	27.841	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.896	-0.914	28.796	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.828	0.936	21.482	0.077	0.077	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.030	0.022	23.141	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	69	PHE	0	0.000	-0.010	17.095	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	GLN	0	-0.014	0.001	17.494	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	71	LEU	0	0.005	-0.014	12.716	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	72	THR	0	-0.038	-0.015	12.932	0.038	0.038	0.000	0.000	0.000	0.000
62	A	73	PRO	0	0.024	0.026	10.271	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	74	ILE	0	0.013	-0.002	6.980	0.058	0.058	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.015	0.004	7.471	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.031	0.019	2.769	-0.355	0.010	0.122	-0.093	-0.394	0.000
66	A	77	GLN	0	-0.009	-0.001	6.137	0.164	0.164	0.000	0.000	0.000	0.000
67	A	78	MET	0	-0.024	-0.019	6.037	0.050	0.050	0.000	0.000	0.000	0.000
68	A	79	THR	0	0.008	0.008	8.369	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.848	0.935	11.447	0.001	0.001	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.011	0.001	13.042	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.010	-0.008	15.891	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.000	-0.031	19.471	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	THR	0	0.018	-0.008	18.976	0.012	0.012	0.000	0.000	0.000	0.000
74	A	85	GLU	-1	-0.786	-0.866	19.705	0.172	0.172	0.000	0.000	0.000	0.000
75	A	86	GLU	-1	-0.776	-0.843	16.200	0.145	0.145	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.063	-0.011	14.013	0.029	0.029	0.000	0.000	0.000	0.000
77	A	88	PRO	0	0.019	0.019	13.041	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.846	-0.926	16.152	0.255	0.255	0.000	0.000	0.000	0.000
79	A	90	GLU	-1	-0.814	-0.907	13.937	0.433	0.433	0.000	0.000	0.000	0.000
80	A	91	PHE	0	-0.052	-0.021	10.333	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.017	0.008	5.299	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.005	-0.002	7.687	0.025	0.025	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.001	0.008	2.328	-1.172	-0.449	1.805	-0.516	-2.012	-0.001
84	A	95	THR	0	-0.053	-0.030	5.305	-0.056	0.032	-0.001	-0.005	-0.082	0.000
85	A	96	VAL	0	-0.059	-0.031	6.196	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	97	LYS	0	0.034	0.031	8.492	0.061	0.061	0.000	0.000	0.000	0.000
87	B	2	ASP	0	-0.058	-0.034	23.282	-0.010	-0.010	0.000	0.000	0.000	0.000
88	B	3	PRO	0	0.054	0.022	21.332	0.005	0.005	0.000	0.000	0.000	0.000
89	B	4	LYS	1	0.948	0.998	21.548	0.096	0.096	0.000	0.000	0.000	0.000
90	B	5	ILE	0	0.022	-0.014	16.393	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	6	SER	0	-0.038	-0.019	17.605	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	7	GLU	-1	-0.899	-0.961	18.527	-0.124	-0.124	0.000	0.000	0.000	0.000
93	B	8	MET	0	-0.111	-0.022	16.313	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	9	HIS	0	0.047	0.037	15.214	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	10	PRO	0	0.005	-0.030	11.440	0.008	0.008	0.000	0.000	0.000	0.000
96	B	11	ALA	0	0.043	0.045	11.523	0.018	0.018	0.000	0.000	0.000	0.000
97	B	12	LEU	0	0.024	0.008	10.978	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	13	ARG	1	0.875	0.947	6.393	0.421	0.421	0.000	0.000	0.000	0.000
99	B	14	LEU	0	0.045	0.035	7.621	0.033	0.033	0.000	0.000	0.000	0.000
100	B	15	VAL	0	-0.022	-0.016	2.883	-0.901	0.004	0.260	-0.223	-0.942	-0.002
101	B	16	ASP	-1	-0.763	-0.874	5.499	0.467	0.467	0.000	0.000	0.000	0.000
102	B	17	PRO	0	-0.009	-0.001	7.089	-0.015	-0.015	0.000	0.000	0.000	0.000
103	B	18	GLN	0	-0.052	-0.015	9.357	-0.084	-0.084	0.000	0.000	0.000	0.000
104	B	19	ILE	0	-0.052	-0.030	4.215	-0.276	0.107	0.001	-0.046	-0.339	0.000
105	B	20	GLN	0	-0.029	-0.013	6.123	-0.231	-0.231	0.000	0.000	0.000	0.000
106	B	21	LEU	0	0.012	0.001	2.621	-1.529	-0.254	0.587	-0.347	-1.515	-0.003
107	B	22	ALA	0	-0.012	-0.005	6.105	0.054	0.054	0.000	0.000	0.000	0.000
108	B	23	VAL	0	0.130	0.030	6.499	-0.065	-0.065	0.000	0.000	0.000	0.000
109	B	24	THR	0	0.503	0.548	9.017	0.096	0.096	0.000	0.000	0.000	0.000
110	B	25	NME	0	0.329	0.411	11.014	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	38	ACE	0	-1.680	-1.708	15.789	0.107	0.107	0.000	0.000	0.000	0.000
112	B	39	PRO	0	0.128	0.044	13.295	-0.143	-0.143	0.000	0.000	0.000	0.000
113	B	40	LYS	1	1.457	1.625	12.833	0.201	0.201	0.000	0.000	0.000	0.000
114	B	41	VAL	0	-0.031	-0.024	9.772	-0.043	-0.043	0.000	0.000	0.000	0.000
115	B	42	TYR	0	0.030	0.023	8.236	0.022	0.022	0.000	0.000	0.000	0.000
116	B	43	PRO	0	0.045	0.021	7.932	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	44	ILE	0	0.004	0.002	2.506	-1.581	-0.272	0.706	-0.422	-1.594	-0.001
118	B	45	ILE	0	0.005	0.007	5.833	0.020	0.020	0.000	0.000	0.000	0.000
119	B	46	LEU	0	0.013	0.008	2.166	-0.315	-0.701	3.713	-0.679	-2.648	0.001
120	B	47	ARG	1	0.871	0.928	6.316	0.070	0.070	0.000	0.000	0.000	0.000
121	B	48	LEU	0	-0.015	-0.019	4.337	-0.175	-0.009	-0.001	-0.009	-0.157	0.000
122	B	49	GLY	0	0.058	0.033	8.793	-0.078	-0.078	0.000	0.000	0.000	0.000
123	B	50	SER	0	-0.022	-0.008	10.282	-0.012	-0.012	0.000	0.000	0.000	0.000
124	B	51	PRO	0	-0.020	-0.004	6.151	0.019	0.019	0.000	0.000	0.000	0.000
125	B	52	LEU	0	0.045	0.022	2.352	-2.210	-0.995	4.234	-1.355	-4.094	0.000
126	B	53	SER	0	0.022	0.007	2.392	-4.014	-2.270	1.504	-1.379	-1.869	-0.012
127	B	54	LEU	0	0.029	0.003	2.032	-1.019	-0.655	4.798	-0.974	-4.188	-0.001
128	B	55	ASN	0	-0.015	-0.010	3.921	0.080	0.284	0.010	-0.011	-0.202	0.000
129	B	56	MET	0	-0.033	0.001	7.280	0.052	0.052	0.000	0.000	0.000	0.000
130	B	57	ALA	0	-0.005	-0.003	9.910	-0.071	-0.071	0.000	0.000	0.000	0.000
131	B	58	ARG	1	0.914	0.930	13.079	-0.513	-0.513	0.000	0.000	0.000	0.000
132	B	59	LYS	1	0.837	0.941	16.546	-0.235	-0.235	0.000	0.000	0.000	0.000
133	B	60	THR	0	-0.055	-0.031	19.236	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	61	LEU	0	0.015	0.011	21.839	-0.017	-0.017	0.000	0.000	0.000	0.000
135	B	62	ASN	0	0.020	-0.004	23.903	0.022	0.022	0.000	0.000	0.000	0.000
136	B	63	SER	0	-0.035	-0.008	25.940	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	64	LEU	0	-0.007	-0.020	28.690	0.003	0.003	0.000	0.000	0.000	0.000
138	B	65	GLU	-1	-0.937	-0.952	30.560	0.089	0.089	0.000	0.000	0.000	0.000
139	B	66	ASP	-1	-0.899	-0.937	26.826	0.151	0.151	0.000	0.000	0.000	0.000
140	B	67	LYS	1	0.777	0.872	21.682	-0.162	-0.162	0.000	0.000	0.000	0.000
141	B	68	ALA	0	0.022	0.022	21.673	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	69	PHE	0	0.015	-0.013	16.532	0.011	0.011	0.000	0.000	0.000	0.000
143	B	70	GLN	0	-0.016	-0.001	15.334	-0.036	-0.036	0.000	0.000	0.000	0.000
144	B	71	LEU	0	-0.016	-0.011	10.926	0.046	0.046	0.000	0.000	0.000	0.000
145	B	72	THR	0	-0.023	-0.005	10.612	-0.082	-0.082	0.000	0.000	0.000	0.000
146	B	73	PRO	0	0.033	0.012	7.072	0.117	0.117	0.000	0.000	0.000	0.000
147	B	74	ILE	0	-0.014	-0.008	4.544	-0.381	-0.229	-0.001	-0.012	-0.139	0.000
148	B	75	ALA	0	-0.013	0.003	3.166	0.111	1.526	0.113	-0.637	-0.890	0.001
149	B	76	VAL	0	-0.013	-0.007	2.343	-9.617	-6.234	4.748	-2.679	-5.451	0.019
150	B	77	GLN	0	0.063	0.032	3.529	-2.257	-1.766	0.011	-0.219	-0.281	-0.001
151	B	78	MET	0	-0.044	-0.028	2.381	-0.852	0.172	1.448	-0.682	-1.790	0.003
152	B	79	THR	0	0.012	0.013	7.039	-0.152	-0.152	0.000	0.000	0.000	0.000
153	B	80	LYS	1	0.899	0.948	10.512	0.366	0.366	0.000	0.000	0.000	0.000
154	B	81	LEU	0	0.022	0.021	12.019	0.020	0.020	0.000	0.000	0.000	0.000
155	B	82	ALA	0	0.001	-0.003	14.633	-0.015	-0.015	0.000	0.000	0.000	0.000
156	B	83	THR	0	-0.081	-0.079	18.348	0.003	0.003	0.000	0.000	0.000	0.000
157	B	84	THR	0	0.001	-0.001	18.060	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	85	GLU	-1	-0.810	-0.928	18.799	-0.082	-0.082	0.000	0.000	0.000	0.000
159	B	86	GLU	-1	-0.801	-0.875	15.581	-0.081	-0.081	0.000	0.000	0.000	0.000
160	B	87	LEU	0	-0.050	-0.008	13.343	0.005	0.005	0.000	0.000	0.000	0.000
161	B	88	PRO	0	0.010	0.001	11.975	0.007	0.007	0.000	0.000	0.000	0.000
162	B	89	ASP	-1	-0.826	-0.908	15.237	-0.093	-0.093	0.000	0.000	0.000	0.000
163	B	90	GLU	-1	-0.798	-0.882	13.813	-0.196	-0.196	0.000	0.000	0.000	0.000
164	B	91	PHE	0	-0.037	-0.014	10.026	0.021	0.021	0.000	0.000	0.000	0.000
165	B	92	VAL	0	0.033	0.021	5.080	-0.053	-0.053	0.000	0.000	0.000	0.000
166	B	93	VAL	0	-0.012	-0.017	7.846	0.138	0.138	0.000	0.000	0.000	0.000
167	B	94	VAL	0	0.001	0.007	2.501	-2.344	-0.708	0.928	-0.684	-1.879	0.003
168	B	95	THR	0	-0.063	-0.040	5.274	0.137	0.182	-0.001	-0.001	-0.044	0.000
169	B	96	VAL	0	-0.042	-0.021	6.354	-0.037	-0.037	0.000	0.000	0.000	0.000
170	B	97	LYS	0	0.131	0.074	8.430	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	102	HOH	0	-0.013	-0.016	7.072	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	104	HOH	0	-0.012	-0.022	21.426	0.003	0.003	0.000	0.000	0.000	0.000
174	A	105	HOH	0	-0.019	-0.023	20.561	0.000	0.000	0.000	0.000	0.000	0.000
175	A	106	HOH	0	-0.071	-0.059	16.620	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	108	HOH	0	0.002	-0.010	13.902	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	111	HOH	0	-0.010	-0.008	17.254	0.000	0.000	0.000	0.000	0.000	0.000
178	A	113	HOH	0	0.005	-0.006	22.000	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	114	HOH	0	-0.028	-0.032	16.340	0.000	0.000	0.000	0.000	0.000	0.000
180	A	115	HOH	0	-0.019	-0.029	19.274	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	116	HOH	0	-0.005	-0.028	6.667	0.118	0.118	0.000	0.000	0.000	0.000
182	A	118	HOH	0	-0.063	-0.054	30.700	0.001	0.001	0.000	0.000	0.000	0.000
183	A	121	HOH	0	0.036	0.021	15.024	0.002	0.002	0.000	0.000	0.000	0.000
184	A	123	HOH	0	-0.032	-0.027	15.579	0.001	0.001	0.000	0.000	0.000	0.000
185	A	124	HOH	0	0.031	0.023	12.382	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	128	HOH	0	-0.011	-0.011	15.143	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	202	HOH	0	0.007	-0.002	13.007	-0.023	-0.023	0.000	0.000	0.000	0.000
188	B	203	HOH	0	-0.004	0.002	5.921	0.002	0.002	0.000	0.000	0.000	0.000
189	B	207	HOH	0	-0.010	-0.005	7.713	0.059	0.059	0.000	0.000	0.000	0.000
190	B	208	HOH	0	-0.006	-0.024	6.541	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #171(B:100:15P )