FMO DATABASE

FMODB ID: P5N2Z

Calculation Name: 3FQ4-A-Xray28

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FQ4

Chain ID: A

ChEMBL ID:

UniProt ID: P16144

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1218839.86058
FMO2-HF: Nuclear repulsion	1165039.437061
FMO2-HF: Total energy	-53800.423519
FMO2-MP2: Total energy	-53956.352683

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:987:ACE)

Summations of interaction energy for fragment #1(A:987: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.
7.371	1.131	10.156	-2.412	-1.505	-0.013

Interaction energy analysis for fragmet #1(A:987:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.025

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	989	ARG	1	0.928	0.969	3.777	2.068	2.625	-0.013	-0.144	-0.400	0.000
4	A	990	ASP	-1	-0.734	-0.833	7.266	-0.614	-0.614	0.000	0.000	0.000	0.000
5	A	991	VAL	0	-0.005	0.006	6.110	0.020	0.020	0.000	0.000	0.000	0.000
6	A	992	VAL	0	0.001	-0.001	9.338	0.131	0.131	0.000	0.000	0.000	0.000
7	A	993	SER	0	-0.035	-0.015	12.465	0.014	0.014	0.000	0.000	0.000	0.000
8	A	994	PHE	0	0.021	0.009	14.323	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	995	GLU	-1	-0.899	-0.933	16.506	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	996	GLN	0	0.005	0.004	17.992	0.023	0.023	0.000	0.000	0.000	0.000
11	A	997	PRO	0	0.033	0.022	18.959	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	998	GLU	-1	-0.880	-0.908	20.721	0.019	0.019	0.000	0.000	0.000	0.000
13	A	999	PHE	0	0.029	0.024	21.636	0.002	0.002	0.000	0.000	0.000	0.000
14	A	1000	SER	0	-0.023	-0.023	26.655	0.001	0.001	0.000	0.000	0.000	0.000
15	A	1001	VAL	0	0.014	0.018	30.407	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	1002	SER	0	-0.010	-0.007	32.964	0.002	0.002	0.000	0.000	0.000	0.000
17	A	1003	ARG	1	0.839	0.940	36.670	0.010	0.010	0.000	0.000	0.000	0.000
18	A	1004	GLY	0	0.030	0.027	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	1005	ASP	-1	-0.818	-0.867	35.338	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	1006	GLN	0	0.003	0.014	37.489	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	1007	VAL	0	-0.028	-0.013	32.104	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1008	ALA	0	-0.007	0.021	29.574	0.004	0.004	0.000	0.000	0.000	0.000
23	A	1009	ARG	1	0.875	0.931	28.663	0.032	0.032	0.000	0.000	0.000	0.000
24	A	1010	ILE	0	0.005	0.008	22.867	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1011	PRO	0	0.041	0.044	21.197	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	1012	VAL	0	-0.029	-0.019	17.450	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1013	ILE	0	0.046	0.026	13.953	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	1014	ARG	1	0.787	0.871	12.874	0.301	0.301	0.000	0.000	0.000	0.000
29	A	1015	ARG	1	0.934	0.966	7.675	0.095	0.095	0.000	0.000	0.000	0.000
30	A	1016	VAL	0	-0.044	-0.033	6.669	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	1017	LEU	0	0.013	0.020	9.657	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	1018	ASP	-1	-0.895	-0.940	11.059	-0.634	-0.634	0.000	0.000	0.000	0.000
33	A	1019	GLY	0	-0.015	0.007	12.647	0.054	0.054	0.000	0.000	0.000	0.000
34	A	1020	GLY	0	0.018	0.022	15.645	0.054	0.054	0.000	0.000	0.000	0.000
35	A	1021	LYS	1	0.866	0.935	17.002	0.213	0.213	0.000	0.000	0.000	0.000
36	A	1022	SER	0	-0.002	-0.017	14.194	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	1023	GLN	0	0.005	0.029	16.556	0.052	0.052	0.000	0.000	0.000	0.000
38	A	1024	VAL	0	-0.009	0.014	15.245	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	1025	SER	0	0.021	0.014	18.073	0.024	0.024	0.000	0.000	0.000	0.000
40	A	1026	TYR	0	-0.036	-0.033	19.993	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	1027	ARG	1	0.905	0.964	22.500	0.070	0.070	0.000	0.000	0.000	0.000
42	A	1028	THR	0	0.020	0.011	24.916	0.002	0.002	0.000	0.000	0.000	0.000
43	A	1029	GLN	0	-0.046	-0.025	26.427	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	1030	ASP	-1	-0.803	-0.875	28.658	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	1031	GLY	0	0.025	0.017	30.581	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1032	THR	0	-0.013	0.004	31.854	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1033	ALA	0	-0.003	0.007	33.385	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1034	GLN	0	0.047	0.004	34.174	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1035	GLY	0	0.074	0.031	35.259	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1036	ASN	0	-0.002	-0.001	36.134	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1037	ARG	1	0.870	0.956	38.934	0.015	0.015	0.000	0.000	0.000	0.000
52	A	1038	ASP	-1	-0.692	-0.856	36.626	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	1039	TYR	0	0.004	-0.001	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	1040	ILE	0	0.019	0.025	35.125	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1041	PRO	0	-0.009	0.005	32.130	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1042	VAL	0	-0.007	0.001	28.467	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1043	GLU	-1	-0.799	-0.873	27.053	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	1044	GLY	0	0.061	0.051	25.775	0.005	0.005	0.000	0.000	0.000	0.000
59	A	1045	GLU	-1	-0.767	-0.796	22.987	-0.133	-0.133	0.000	0.000	0.000	0.000
60	A	1046	LEU	0	-0.027	-0.008	19.570	0.009	0.009	0.000	0.000	0.000	0.000
61	A	1047	LEU	0	-0.047	-0.026	20.075	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	1048	PHE	0	-0.005	0.000	17.672	0.015	0.015	0.000	0.000	0.000	0.000
63	A	1049	GLN	0	0.034	-0.003	19.506	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	1050	PRO	0	0.017	0.024	19.033	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	1051	GLY	0	0.030	0.012	18.461	0.029	0.029	0.000	0.000	0.000	0.000
66	A	1052	GLU	-1	-0.764	-0.834	19.634	-0.143	-0.143	0.000	0.000	0.000	0.000
67	A	1053	ALA	0	0.007	-0.009	16.831	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	1054	TRP	0	-0.019	-0.010	17.291	0.000	0.000	0.000	0.000	0.000	0.000
69	A	1055	LYS	1	0.762	0.876	19.617	0.154	0.154	0.000	0.000	0.000	0.000
70	A	1056	GLU	-1	-0.749	-0.866	22.229	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	1057	LEU	0	-0.032	0.018	22.883	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1058	GLN	0	0.021	0.053	26.062	0.010	0.010	0.000	0.000	0.000	0.000
73	A	1059	VAL	0	-0.005	0.062	28.382	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	1060	LYS	1	0.964	0.978	31.093	0.041	0.041	0.000	0.000	0.000	0.000
75	A	1061	LEU	0	-0.055	-0.027	32.960	0.000	0.000	0.000	0.000	0.000	0.000
76	A	1062	LEU	0	0.005	0.006	36.469	0.000	0.000	0.000	0.000	0.000	0.000
77	A	1063	GLU	-1	-0.867	-0.904	39.926	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	1064	LEU	0	-0.070	-0.036	41.361	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	1065	NME	0	0.026	0.022	44.810	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1073	ACE	0	0.030	-0.014	42.857	0.000	0.000	0.000	0.000	0.000	0.000
81	A	1074	ARG	1	0.938	0.960	42.813	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1075	GLN	0	-0.054	-0.006	40.424	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1076	VAL	0	0.011	0.008	34.956	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1077	ARG	1	0.752	0.872	35.583	0.009	0.009	0.000	0.000	0.000	0.000
85	A	1078	ARG	1	0.880	0.932	29.418	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	1079	PHE	0	-0.019	0.007	28.703	0.001	0.001	0.000	0.000	0.000	0.000
87	A	1080	HIS	0	0.007	0.006	24.986	0.003	0.003	0.000	0.000	0.000	0.000
88	A	1081	VAL	0	0.015	0.009	23.188	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	1082	GLN	0	-0.005	-0.008	20.578	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	1083	LEU	0	0.018	0.014	15.858	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	1084	SER	0	-0.010	-0.020	17.045	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1085	ASN	0	0.007	0.006	17.419	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	1086	PRO	0	0.006	0.011	12.671	0.008	0.008	0.000	0.000	0.000	0.000
94	A	1087	LYS	1	0.916	0.965	15.188	0.203	0.203	0.000	0.000	0.000	0.000
95	A	1088	PHE	0	-0.011	-0.025	15.699	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	1089	GLY	0	0.074	0.050	12.221	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	1090	ALA	0	-0.005	0.019	10.602	-0.189	-0.189	0.000	0.000	0.000	0.000
98	A	1091	HIS	1	0.869	0.944	7.742	1.376	1.376	0.000	0.000	0.000	0.000
99	A	1092	LEU	0	0.028	0.027	9.741	0.067	0.067	0.000	0.000	0.000	0.000
100	A	1093	GLY	0	0.002	-0.009	9.245	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	1094	GLN	0	-0.056	-0.016	10.147	0.011	0.011	0.000	0.000	0.000	0.000
102	A	1095	PRO	0	0.006	0.016	12.388	0.013	0.013	0.000	0.000	0.000	0.000
103	A	1096	HIS	0	0.066	0.008	13.078	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	1097	SER	0	-0.032	-0.012	15.841	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	1098	THR	0	0.003	-0.013	19.349	0.014	0.014	0.000	0.000	0.000	0.000
106	A	1099	THR	0	-0.006	-0.002	21.930	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1100	ILE	0	0.008	0.017	25.573	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1101	ILE	0	-0.039	-0.031	28.266	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1102	ILE	0	0.020	0.016	31.175	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1103	ARG	1	0.885	0.931	32.019	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	1104	ASP	-1	-0.823	-0.928	37.106	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	1105	PRO	0	-0.001	0.000	40.341	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1106	NME	0	-0.001	0.013	42.190	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1	HOH	0	0.027	0.010	33.139	0.000	0.000	0.000	0.000	0.000	0.000
115	A	2	HOH	0	0.049	0.026	31.628	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	3	HOH	0	0.027	0.019	11.189	0.022	0.022	0.000	0.000	0.000	0.000
117	A	5	HOH	0	-0.022	-0.017	21.922	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	6	HOH	0	0.013	0.007	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	7	HOH	0	-0.016	-0.018	13.997	0.019	0.019	0.000	0.000	0.000	0.000
120	A	8	HOH	0	0.024	0.026	21.756	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	9	HOH	0	0.004	-0.003	23.349	0.002	0.002	0.000	0.000	0.000	0.000
122	A	10	HOH	0	0.027	0.012	15.991	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	11	HOH	0	0.018	0.029	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	12	HOH	0	0.035	0.006	30.585	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	14	HOH	0	-0.001	0.013	13.076	0.006	0.006	0.000	0.000	0.000	0.000
126	A	15	HOH	0	0.035	0.023	9.813	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	16	HOH	0	-0.013	-0.011	13.373	0.006	0.006	0.000	0.000	0.000	0.000
128	A	17	HOH	0	-0.001	0.002	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	18	HOH	0	-0.015	-0.007	30.911	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	20	HOH	0	0.010	0.003	28.418	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	21	HOH	0	-0.019	-0.031	28.542	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	22	HOH	0	-0.060	-0.054	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	23	HOH	0	-0.014	-0.010	19.313	0.009	0.009	0.000	0.000	0.000	0.000
134	A	24	HOH	0	0.037	0.023	12.070	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	25	HOH	0	-0.061	-0.047	14.967	0.005	0.005	0.000	0.000	0.000	0.000
136	A	26	HOH	0	0.013	-0.002	27.677	0.000	0.000	0.000	0.000	0.000	0.000
137	A	27	HOH	0	0.009	0.001	16.200	0.016	0.016	0.000	0.000	0.000	0.000
138	A	28	HOH	0	0.033	0.021	13.283	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	29	HOH	0	-0.006	-0.004	22.825	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	31	HOH	0	-0.030	-0.017	40.120	0.000	0.000	0.000	0.000	0.000	0.000
141	A	32	HOH	0	0.007	-0.004	29.936	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	33	HOH	0	0.002	0.007	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	34	HOH	0	0.021	0.010	34.856	0.001	0.001	0.000	0.000	0.000	0.000
144	A	35	HOH	0	0.036	0.022	21.238	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	36	HOH	0	0.036	0.019	9.664	0.005	0.005	0.000	0.000	0.000	0.000
146	A	37	HOH	0	-0.047	-0.043	22.619	0.001	0.001	0.000	0.000	0.000	0.000
147	A	38	HOH	0	0.070	0.065	34.667	0.000	0.000	0.000	0.000	0.000	0.000
148	A	40	HOH	0	0.039	0.028	40.855	0.000	0.000	0.000	0.000	0.000	0.000
149	A	41	HOH	0	-0.017	0.008	24.663	0.000	0.000	0.000	0.000	0.000	0.000
150	A	42	HOH	0	-0.022	-0.023	37.212	0.000	0.000	0.000	0.000	0.000	0.000
151	A	43	HOH	0	-0.030	-0.021	33.534	0.001	0.001	0.000	0.000	0.000	0.000
152	A	44	HOH	0	-0.008	-0.007	8.925	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	45	HOH	0	0.031	0.001	13.565	0.039	0.039	0.000	0.000	0.000	0.000
154	A	46	HOH	0	-0.010	-0.016	39.635	0.000	0.000	0.000	0.000	0.000	0.000
155	A	47	HOH	0	-0.028	-0.026	34.110	0.000	0.000	0.000	0.000	0.000	0.000
156	A	48	HOH	0	-0.023	-0.014	27.491	0.002	0.002	0.000	0.000	0.000	0.000
157	A	49	HOH	0	0.063	0.045	24.246	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	50	HOH	0	-0.008	-0.019	34.886	0.001	0.001	0.000	0.000	0.000	0.000
159	A	51	HOH	0	-0.032	-0.029	33.238	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	52	HOH	0	-0.060	-0.049	31.442	0.002	0.002	0.000	0.000	0.000	0.000
161	A	53	HOH	0	-0.029	-0.026	17.076	0.002	0.002	0.000	0.000	0.000	0.000
162	A	55	HOH	0	-0.011	-0.015	41.096	0.000	0.000	0.000	0.000	0.000	0.000
163	A	56	HOH	0	-0.021	-0.021	21.856	0.000	0.000	0.000	0.000	0.000	0.000
164	A	57	HOH	0	-0.052	-0.032	42.398	0.000	0.000	0.000	0.000	0.000	0.000
165	A	58	HOH	0	-0.012	-0.011	14.225	0.021	0.021	0.000	0.000	0.000	0.000
166	A	59	HOH	0	-0.045	-0.036	15.328	0.014	0.014	0.000	0.000	0.000	0.000
167	A	60	HOH	0	0.019	0.010	17.014	0.002	0.002	0.000	0.000	0.000	0.000
168	A	61	HOH	0	0.051	0.039	25.936	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	62	HOH	0	0.014	0.009	28.212	0.003	0.003	0.000	0.000	0.000	0.000
170	A	64	HOH	0	0.030	0.019	22.153	0.001	0.001	0.000	0.000	0.000	0.000
171	A	65	HOH	0	-0.001	0.004	37.854	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	66	HOH	0	-0.053	-0.085	32.154	0.002	0.002	0.000	0.000	0.000	0.000
173	A	68	HOH	0	-0.016	-0.027	17.746	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	69	HOH	0	0.026	0.020	19.570	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	70	HOH	0	-0.013	-0.006	18.963	0.000	0.000	0.000	0.000	0.000	0.000
176	A	73	HOH	0	-0.027	-0.017	37.470	0.001	0.001	0.000	0.000	0.000	0.000
177	A	74	HOH	0	-0.008	-0.008	13.550	0.012	0.012	0.000	0.000	0.000	0.000
178	A	76	HOH	0	-0.050	-0.042	10.585	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	80	HOH	0	0.019	0.014	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	81	HOH	0	0.000	0.015	30.829	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	82	HOH	0	-0.018	-0.020	14.564	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	83	HOH	0	-0.032	-0.019	11.330	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	84	HOH	0	-0.030	-0.034	27.282	0.002	0.002	0.000	0.000	0.000	0.000
184	A	85	HOH	0	0.006	-0.006	33.442	0.001	0.001	0.000	0.000	0.000	0.000
185	A	86	HOH	0	0.041	0.028	34.404	0.001	0.001	0.000	0.000	0.000	0.000
186	A	87	HOH	0	-0.051	-0.062	37.257	0.000	0.000	0.000	0.000	0.000	0.000
187	A	88	HOH	0	0.038	0.026	40.408	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	90	HOH	0	0.009	0.010	8.425	0.033	0.033	0.000	0.000	0.000	0.000
189	A	91	HOH	0	-0.019	-0.015	29.004	0.000	0.000	0.000	0.000	0.000	0.000
190	A	92	HOH	0	0.048	0.081	38.120	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	93	HOH	0	0.007	0.000	24.164	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	94	HOH	0	-0.004	-0.007	11.645	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	95	HOH	0	-0.024	-0.013	43.376	0.000	0.000	0.000	0.000	0.000	0.000
194	A	96	HOH	0	-0.003	-0.030	23.809	0.002	0.002	0.000	0.000	0.000	0.000
195	A	97	HOH	0	-0.030	-0.035	25.425	0.001	0.001	0.000	0.000	0.000	0.000
196	A	99	HOH	0	0.012	0.012	31.308	0.002	0.002	0.000	0.000	0.000	0.000
197	A	101	HOH	0	0.023	0.010	16.382	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	102	HOH	0	-0.019	-0.011	23.458	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	105	HOH	0	-0.028	-0.017	42.208	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	106	HOH	0	0.056	0.047	26.174	0.000	0.000	0.000	0.000	0.000	0.000
201	A	108	HOH	0	-0.026	-0.053	33.635	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	110	HOH	0	0.000	-0.002	20.223	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	111	HOH	0	-0.014	-0.016	23.167	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	114	HOH	0	-0.052	-0.052	6.175	-0.142	-0.142	0.000	0.000	0.000	0.000
205	A	117	HOH	0	0.008	0.001	19.505	0.002	0.002	0.000	0.000	0.000	0.000
206	A	118	HOH	0	0.040	0.019	43.931	0.000	0.000	0.000	0.000	0.000	0.000
207	A	120	HOH	0	0.020	0.020	25.685	0.000	0.000	0.000	0.000	0.000	0.000
208	A	121	HOH	0	-0.031	-0.030	39.645	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	123	HOH	0	-0.006	-0.055	23.718	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	125	HOH	0	-0.028	-0.013	29.320	0.001	0.001	0.000	0.000	0.000	0.000
211	A	126	HOH	0	-0.028	-0.012	13.093	0.013	0.013	0.000	0.000	0.000	0.000
212	A	128	HOH	0	-0.041	-0.053	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	130	HOH	0	0.011	0.020	26.007	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	131	HOH	0	-0.015	0.018	44.464	0.000	0.000	0.000	0.000	0.000	0.000
215	A	134	HOH	0	0.011	-0.022	33.167	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	141	HOH	0	0.035	0.015	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	142	HOH	0	-0.007	-0.041	24.510	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	144	HOH	0	-0.036	-0.035	26.595	0.003	0.003	0.000	0.000	0.000	0.000
219	A	145	HOH	0	0.044	0.043	23.405	0.003	0.003	0.000	0.000	0.000	0.000
220	A	146	HOH	0	0.033	0.033	4.352	-0.174	-0.160	0.000	-0.004	-0.010	0.000
221	A	147	HOH	0	0.002	0.000	17.850	0.016	0.016	0.000	0.000	0.000	0.000
222	A	149	HOH	0	-0.025	-0.020	3.706	0.099	0.188	0.002	-0.043	-0.049	0.000
223	A	150	HOH	0	-0.061	-0.043	31.895	0.000	0.000	0.000	0.000	0.000	0.000
224	A	151	HOH	0	-0.025	-0.019	21.194	0.006	0.006	0.000	0.000	0.000	0.000
225	A	152	HOH	0	0.013	0.030	2.455	5.272	-1.628	10.167	-2.221	-1.046	-0.013
226	A	153	HOH	0	0.037	0.019	7.014	-0.227	-0.227	0.000	0.000	0.000	0.000
227	A	154	HOH	0	-0.038	-0.055	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	155	HOH	0	-0.031	-0.025	38.219	0.000	0.000	0.000	0.000	0.000	0.000
229	A	156	HOH	0	-0.053	-0.071	37.757	0.001	0.001	0.000	0.000	0.000	0.000
230	A	157	HOH	0	-0.024	-0.032	34.116	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	165	HOH	0	0.008	0.005	23.114	0.000	0.000	0.000	0.000	0.000	0.000
232	A	174	HOH	0	-0.044	-0.040	23.890	0.002	0.002	0.000	0.000	0.000	0.000
233	A	221	HOH	0	-0.016	-0.033	25.815	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	HOH	0	-0.039	-0.036	27.635	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	267	HOH	0	-0.019	-0.011	23.574	0.000	0.000	0.000	0.000	0.000	0.000
236	A	285	HOH	0	-0.051	-0.035	29.405	0.002	0.002	0.000	0.000	0.000	0.000
237	A	296	HOH	0	-0.046	-0.038	19.426	0.003	0.003	0.000	0.000	0.000	0.000
238	A	307	HOH	0	-0.061	-0.053	24.325	0.002	0.002	0.000	0.000	0.000	0.000
239	B	4	HOH	0	0.037	0.029	27.609	0.002	0.002	0.000	0.000	0.000	0.000
240	B	13	HOH	0	0.021	0.002	24.388	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	19	HOH	0	-0.027	-0.012	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	54	HOH	0	0.005	0.000	25.252	0.000	0.000	0.000	0.000	0.000	0.000
243	B	63	HOH	0	-0.018	-0.013	24.240	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	67	HOH	0	-0.007	-0.018	22.977	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	100	HOH	0	0.023	0.032	35.257	0.000	0.000	0.000	0.000	0.000	0.000
246	B	180	HOH	0	0.056	0.042	24.421	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	186	HOH	0	-0.019	-0.022	24.464	0.000	0.000	0.000	0.000	0.000	0.000
248	B	202	HOH	0	-0.006	0.004	22.498	0.005	0.005	0.000	0.000	0.000	0.000
249	B	205	HOH	0	0.004	-0.003	29.028	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	258	HOH	0	-0.037	-0.039	34.662	0.000	0.000	0.000	0.000	0.000	0.000
251	B	273	HOH	0	0.018	0.004	24.744	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	290	HOH	0	-0.009	-0.009	26.003	-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:987:ACE)