FMO DATABASE

FMODB ID: P76NK

Calculation Name: 4P9I-A-Xray17

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4P9I

Chain ID: A

ChEMBL ID:
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UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2018-06-01

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	349
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2383551.793062
FMO2-HF: Nuclear repulsion	2301311.83582
FMO2-HF: Total energy	-82239.957241
FMO2-MP2: Total energy	-82469.415778

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:1083:ACE)

Summations of interaction energy for fragment #1(A:1083: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.
7.067	0.226	7.784	0.703	-1.645	-0.011

Interaction energy analysis for fragmet #1(A:1083:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : -0.015

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	1085	PHE	0	0.029	0.048	3.794	0.824	1.685	-0.016	-0.379	-0.465	-0.001
4	A	1086	ARG	1	0.786	0.896	7.022	0.301	0.301	0.000	0.000	0.000	0.000
5	A	1087	ILE	0	0.019	0.017	9.913	0.085	0.085	0.000	0.000	0.000	0.000
6	A	1088	PHE	0	-0.033	-0.017	12.758	0.007	0.007	0.000	0.000	0.000	0.000
7	A	1089	ARG	1	0.907	0.949	16.448	0.253	0.253	0.000	0.000	0.000	0.000
8	A	1090	ALA	0	0.031	0.033	19.846	0.005	0.005	0.000	0.000	0.000	0.000
9	A	1091	GLU	-1	-0.807	-0.892	23.309	-0.171	-0.171	0.000	0.000	0.000	0.000
10	A	1092	LYS	1	1.020	0.994	24.043	0.180	0.180	0.000	0.000	0.000	0.000
11	A	1093	THR	0	-0.035	-0.006	26.051	0.009	0.009	0.000	0.000	0.000	0.000
12	A	1094	TYR	0	-0.090	-0.055	28.230	0.006	0.006	0.000	0.000	0.000	0.000
13	A	1095	ALA	0	0.009	0.009	28.316	0.002	0.002	0.000	0.000	0.000	0.000
14	A	1096	VAL	0	-0.016	0.014	29.541	0.007	0.007	0.000	0.000	0.000	0.000
15	A	1097	LYS	1	0.911	0.935	31.858	0.077	0.077	0.000	0.000	0.000	0.000
16	A	1098	ALA	0	0.012	0.008	34.524	0.004	0.004	0.000	0.000	0.000	0.000
17	A	1099	GLY	0	0.027	0.024	36.094	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	1100	ARG	1	0.837	0.919	35.280	0.042	0.042	0.000	0.000	0.000	0.000
19	A	1101	TRP	0	-0.017	-0.013	31.257	0.000	0.000	0.000	0.000	0.000	0.000
20	A	1102	TYR	0	0.008	-0.029	30.378	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	1103	PHE	0	-0.060	-0.033	22.327	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1104	GLU	-1	-0.685	-0.800	25.902	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	1105	PHE	0	0.045	0.005	16.443	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	1106	GLU	-1	-0.737	-0.803	21.860	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	1107	ALA	0	0.020	0.017	18.630	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	1108	VAL	0	-0.021	-0.001	17.800	0.015	0.015	0.000	0.000	0.000	0.000
27	A	1109	THR	0	0.024	0.009	14.189	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1110	ALA	0	0.043	0.006	16.709	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	1111	GLY	0	-0.004	-0.004	13.731	0.010	0.010	0.000	0.000	0.000	0.000
30	A	1112	ASP	-1	-0.795	-0.903	10.438	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	1113	MET	0	-0.062	-0.015	11.550	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	1114	ARG	1	0.870	0.945	14.052	0.209	0.209	0.000	0.000	0.000	0.000
33	A	1115	VAL	0	0.012	-0.003	16.587	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	1116	GLY	0	0.038	0.022	19.391	0.016	0.016	0.000	0.000	0.000	0.000
35	A	1117	TRP	0	0.019	0.001	22.346	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	1118	SER	0	0.001	-0.017	20.684	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	1119	ARG	1	0.858	0.943	22.726	0.128	0.128	0.000	0.000	0.000	0.000
38	A	1120	PRO	0	-0.030	0.010	23.239	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	1121	GLY	0	0.009	-0.003	23.215	0.013	0.013	0.000	0.000	0.000	0.000
40	A	1122	CYS	0	-0.025	-0.020	21.171	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	1123	GLN	0	0.016	0.003	16.002	0.044	0.044	0.000	0.000	0.000	0.000
42	A	1124	PRO	0	0.021	0.037	15.325	0.008	0.008	0.000	0.000	0.000	0.000
43	A	1125	ASP	-1	-0.831	-0.896	12.965	-0.408	-0.408	0.000	0.000	0.000	0.000
44	A	1126	LEU	0	-0.052	-0.020	6.543	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	1127	GLU	-1	-0.830	-0.891	10.355	-0.258	-0.258	0.000	0.000	0.000	0.000
46	A	1128	LEU	0	0.000	0.017	13.168	0.041	0.041	0.000	0.000	0.000	0.000
47	A	1129	GLY	0	0.056	0.022	15.902	0.028	0.028	0.000	0.000	0.000	0.000
48	A	1130	SER	0	-0.030	-0.015	16.004	0.024	0.024	0.000	0.000	0.000	0.000
49	A	1131	ASP	-1	-0.798	-0.892	18.434	-0.218	-0.218	0.000	0.000	0.000	0.000
50	A	1132	ASP	-1	-0.772	-0.847	20.650	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	1133	ARG	1	0.798	0.879	20.150	0.180	0.180	0.000	0.000	0.000	0.000
52	A	1134	ALA	0	-0.034	-0.025	19.621	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	1135	PHE	0	0.016	0.037	21.721	0.004	0.004	0.000	0.000	0.000	0.000
54	A	1136	ALA	0	-0.061	-0.043	19.328	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	1137	PHE	0	0.058	0.039	21.337	0.009	0.009	0.000	0.000	0.000	0.000
56	A	1138	ASP	-1	-0.764	-0.903	17.674	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	1139	GLY	0	0.093	0.028	18.947	0.015	0.015	0.000	0.000	0.000	0.000
58	A	1140	PHE	0	-0.062	-0.014	13.768	0.024	0.024	0.000	0.000	0.000	0.000
59	A	1141	LYS	1	0.848	0.900	15.299	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	1142	ALA	0	-0.001	0.048	19.841	0.005	0.005	0.000	0.000	0.000	0.000
61	A	1143	GLN	0	0.041	0.014	18.751	0.009	0.009	0.000	0.000	0.000	0.000
62	A	1144	ARG	1	0.763	0.892	22.114	0.048	0.048	0.000	0.000	0.000	0.000
63	A	1145	TRP	0	-0.070	-0.048	17.436	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	1146	HIS	0	0.007	-0.010	21.618	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	1147	GLN	0	-0.092	-0.014	22.325	0.009	0.009	0.000	0.000	0.000	0.000
66	A	1148	GLY	0	0.054	0.035	21.370	0.010	0.010	0.000	0.000	0.000	0.000
67	A	1149	ASN	0	-0.092	-0.059	20.335	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	1150	GLU	-1	-0.869	-0.916	22.427	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	1151	HIS	0	-0.040	-0.023	24.653	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	1152	TYR	0	-0.045	-0.053	25.385	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1153	GLY	0	0.029	0.033	25.695	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1154	ARG	1	0.805	0.875	26.085	0.024	0.024	0.000	0.000	0.000	0.000
73	A	1155	SER	0	-0.006	-0.005	21.099	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	1156	TRP	0	-0.056	0.008	16.650	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	1157	GLN	0	0.020	0.030	21.702	0.015	0.015	0.000	0.000	0.000	0.000
76	A	1158	ALA	0	-0.008	-0.008	20.387	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	1159	GLY	0	0.006	0.017	21.584	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1160	ASP	-1	-0.725	-0.820	23.322	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	1161	VAL	0	-0.033	-0.021	23.332	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	1162	VAL	0	0.011	0.008	22.410	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1163	GLY	0	-0.014	0.004	25.142	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	1164	CYS	0	-0.045	-0.013	24.538	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	1165	MET	0	-0.004	0.004	27.318	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1166	VAL	0	0.019	0.013	29.545	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1167	ASP	-1	-0.705	-0.841	31.493	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	1168	MET	0	-0.044	-0.018	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	1169	ASN	0	-0.061	-0.033	35.186	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	1170	GLU	-1	-0.842	-0.919	38.067	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	1171	HIS	0	-0.077	-0.013	34.571	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1172	THR	0	0.058	0.012	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1173	MET	0	-0.043	-0.016	27.271	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	1174	MET	0	-0.010	0.017	30.600	0.006	0.006	0.000	0.000	0.000	0.000
93	A	1175	PHE	0	0.024	-0.006	23.971	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	1176	THR	0	0.007	0.000	28.486	0.004	0.004	0.000	0.000	0.000	0.000
95	A	1177	LEU	0	-0.002	0.002	24.738	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	1178	ASN	0	-0.002	-0.026	27.754	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1179	GLY	0	0.056	0.030	29.818	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1180	GLU	-1	-0.924	-0.934	31.747	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	1181	ILE	0	0.011	0.000	31.257	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	1182	LEU	0	-0.043	0.009	26.566	0.005	0.005	0.000	0.000	0.000	0.000
101	A	1183	LEU	0	0.020	0.011	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1184	ASP	-1	-0.663	-0.805	30.400	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	1185	ASP	-1	-0.778	-0.880	30.691	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	1186	SER	0	-0.097	-0.034	32.953	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1187	GLY	0	0.013	-0.007	35.055	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1188	SER	0	-0.037	-0.006	34.710	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1189	GLU	-1	-0.747	-0.868	33.742	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	1190	LEU	0	-0.036	0.002	33.034	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	1191	ALA	0	-0.019	0.006	27.712	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1192	PHE	0	-0.004	-0.013	24.039	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	1193	LYS	1	0.883	0.930	30.071	0.047	0.047	0.000	0.000	0.000	0.000
112	A	1194	ASP	-1	-0.875	-0.922	32.881	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	1195	PHE	0	-0.068	-0.009	30.373	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1196	ASP	-1	-0.852	-0.863	32.014	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	1197	VAL	0	-0.020	-0.035	31.672	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	1198	GLY	0	0.021	0.017	31.440	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	1199	ASP	-1	-0.911	-0.954	29.499	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	1200	GLY	0	-0.003	-0.005	30.729	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1201	PHE	0	0.013	-0.001	26.046	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	1202	ILE	0	-0.063	-0.018	23.123	0.007	0.007	0.000	0.000	0.000	0.000
121	A	1203	PRO	0	0.009	0.027	23.404	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	1204	VAL	0	-0.028	-0.016	17.467	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	1205	CYS	0	0.036	0.024	15.583	0.027	0.027	0.000	0.000	0.000	0.000
124	A	1206	SER	0	-0.048	-0.014	11.885	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	1207	LEU	0	-0.003	0.003	10.840	0.070	0.070	0.000	0.000	0.000	0.000
126	A	1208	GLY	0	0.101	0.045	7.734	-0.203	-0.203	0.000	0.000	0.000	0.000
127	A	1209	VAL	0	-0.005	-0.020	3.655	-0.111	0.007	0.005	-0.037	-0.086	0.000
128	A	1210	ALA	0	0.001	0.010	6.278	0.055	0.055	0.000	0.000	0.000	0.000
129	A	1211	GLN	0	-0.022	0.017	9.138	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	1212	VAL	0	0.009	0.003	11.507	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	1213	GLY	0	0.091	0.040	14.491	0.018	0.018	0.000	0.000	0.000	0.000
132	A	1214	ARG	1	0.766	0.867	16.783	0.027	0.027	0.000	0.000	0.000	0.000
133	A	1215	MET	0	0.045	0.032	19.157	0.010	0.010	0.000	0.000	0.000	0.000
134	A	1216	ASN	0	-0.050	-0.019	21.779	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	1217	PHE	0	0.003	-0.029	23.320	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1218	GLY	0	0.061	0.031	27.682	0.003	0.003	0.000	0.000	0.000	0.000
137	A	1219	LYS	1	0.938	0.972	30.240	0.072	0.072	0.000	0.000	0.000	0.000
138	A	1220	ASP	-1	-0.847	-0.917	31.770	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	1221	VAL	0	0.068	0.029	32.768	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	1222	SER	0	-0.048	-0.013	34.311	0.001	0.001	0.000	0.000	0.000	0.000
141	A	1223	THR	0	-0.046	-0.030	30.057	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1224	LEU	0	-0.036	0.006	29.156	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1225	LYS	1	0.808	0.885	28.986	0.033	0.033	0.000	0.000	0.000	0.000
144	A	1226	TYR	0	0.060	0.037	29.059	0.006	0.006	0.000	0.000	0.000	0.000
145	A	1227	PHE	0	0.006	0.028	32.615	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1228	THR	0	-0.017	0.003	34.035	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1229	ILE	0	-0.002	0.019	35.298	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1230	CYS	0	-0.015	-0.004	34.244	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1231	GLY	0	0.022	0.006	34.120	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	1232	LEU	0	-0.060	-0.012	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1233	GLN	0	-0.007	-0.014	38.445	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1234	GLU	-1	-0.800	-0.885	37.909	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	1235	GLY	0	0.020	0.019	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1236	TYR	0	-0.034	-0.041	33.813	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	1237	GLU	-1	-0.776	-0.870	35.593	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	1238	PRO	0	0.004	0.005	32.075	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	1239	PHE	0	0.052	0.009	27.492	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	1240	ALA	0	-0.028	-0.004	30.351	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	1241	VAL	0	0.001	0.010	31.318	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1242	ASN	0	-0.011	0.014	31.878	0.008	0.008	0.000	0.000	0.000	0.000
161	A	1243	THR	0	-0.009	-0.007	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1244	ASN	0	0.010	0.019	31.930	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1245	ARG	1	0.868	0.932	34.618	0.075	0.075	0.000	0.000	0.000	0.000
164	A	1246	ASP	-1	-0.778	-0.863	33.851	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	1247	ILE	0	0.023	0.025	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1248	THR	0	-0.054	-0.021	36.329	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1249	MET	0	0.015	0.001	39.278	0.003	0.003	0.000	0.000	0.000	0.000
168	A	1250	TRP	0	-0.025	-0.020	39.606	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	1251	LEU	0	0.022	-0.005	44.218	0.002	0.002	0.000	0.000	0.000	0.000
170	A	1252	NME	0	0.045	0.085	47.815	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1301	HOH	0	-0.100	-0.106	32.186	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1302	HOH	0	-0.083	-0.087	49.387	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1303	HOH	0	-0.037	-0.038	25.806	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	1304	HOH	0	-0.005	-0.028	21.662	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1305	HOH	0	-0.041	-0.038	36.312	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1306	HOH	0	-0.021	-0.031	23.025	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1307	HOH	0	-0.004	-0.029	26.006	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1308	HOH	0	-0.020	-0.028	21.928	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	1309	HOH	0	0.010	0.027	2.357	6.924	-0.896	7.795	1.119	-1.094	-0.010
180	A	1310	HOH	0	-0.053	-0.042	41.125	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1311	HOH	0	0.004	0.019	21.695	0.010	0.010	0.000	0.000	0.000	0.000
182	A	1312	HOH	0	-0.004	-0.010	35.582	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1313	HOH	0	-0.056	-0.043	38.277	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1314	HOH	0	0.017	0.021	33.572	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1315	HOH	0	-0.009	-0.019	35.387	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1316	HOH	0	-0.049	-0.036	36.016	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1317	HOH	0	-0.048	-0.035	22.987	0.003	0.003	0.000	0.000	0.000	0.000
188	A	1318	HOH	0	-0.015	-0.010	29.252	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1319	HOH	0	-0.024	-0.026	31.994	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1320	HOH	0	-0.029	-0.029	38.284	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1321	HOH	0	-0.027	-0.023	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1322	HOH	0	-0.033	-0.033	37.455	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1323	HOH	0	-0.059	-0.039	23.214	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	1324	HOH	0	-0.060	-0.041	32.802	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1325	HOH	0	-0.041	-0.028	36.608	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1326	HOH	0	-0.036	-0.033	21.527	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	1327	HOH	0	-0.045	-0.048	36.849	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1328	HOH	0	-0.052	-0.034	38.543	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1329	HOH	0	-0.035	-0.025	34.833	0.001	0.001	0.000	0.000	0.000	0.000
200	A	1330	HOH	0	-0.036	-0.024	25.940	0.004	0.004	0.000	0.000	0.000	0.000
201	A	1331	HOH	0	0.030	0.025	38.759	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1332	HOH	0	-0.011	-0.016	29.617	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1333	HOH	0	-0.017	-0.019	42.957	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1334	HOH	0	-0.002	0.001	17.412	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	1335	HOH	0	-0.015	-0.019	39.056	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1336	HOH	0	-0.037	-0.023	18.755	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1337	HOH	0	-0.045	-0.031	31.255	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1338	HOH	0	-0.054	-0.032	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	1339	HOH	0	-0.009	-0.007	35.267	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1340	HOH	0	-0.017	-0.012	36.866	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1341	HOH	0	-0.010	-0.002	15.567	0.006	0.006	0.000	0.000	0.000	0.000
212	A	1342	HOH	0	-0.017	-0.016	35.285	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1343	HOH	0	-0.015	-0.008	30.782	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1344	HOH	0	-0.004	-0.006	40.457	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1345	HOH	0	-0.020	-0.017	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1346	HOH	0	-0.001	-0.008	26.169	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1347	HOH	0	-0.016	-0.009	36.189	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1348	HOH	0	-0.035	-0.017	33.606	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1349	HOH	0	-0.008	-0.001	18.984	0.005	0.005	0.000	0.000	0.000	0.000
220	A	1350	HOH	0	0.041	0.028	18.747	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1351	HOH	0	-0.020	-0.015	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1352	HOH	0	0.015	0.001	18.100	0.009	0.009	0.000	0.000	0.000	0.000
223	A	1353	HOH	0	0.006	0.032	22.895	0.004	0.004	0.000	0.000	0.000	0.000
224	A	1354	HOH	0	-0.007	-0.002	38.646	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1355	HOH	0	-0.002	0.009	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1356	HOH	0	0.038	0.023	16.855	0.003	0.003	0.000	0.000	0.000	0.000
227	A	1357	HOH	0	0.050	0.032	24.805	0.003	0.003	0.000	0.000	0.000	0.000
228	A	1358	HOH	0	0.011	0.005	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1359	HOH	0	-0.002	-0.031	23.809	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1360	HOH	0	0.064	0.047	13.698	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	1361	HOH	0	0.005	0.005	25.213	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1362	HOH	0	-0.014	-0.005	39.468	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1363	HOH	0	0.006	0.007	40.758	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1364	HOH	0	-0.024	-0.039	36.599	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1365	HOH	0	0.016	0.012	20.224	0.005	0.005	0.000	0.000	0.000	0.000
236	A	1366	HOH	0	0.004	-0.008	15.596	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	1367	HOH	0	-0.011	-0.004	12.116	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	1368	HOH	0	0.011	0.007	27.644	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1369	HOH	0	0.046	0.038	26.322	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1370	HOH	0	-0.008	-0.010	10.711	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	1371	HOH	0	-0.005	-0.010	10.775	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	1372	HOH	0	0.028	0.036	38.882	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1373	HOH	0	0.018	0.003	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1374	HOH	0	0.002	0.004	23.114	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1375	HOH	0	-0.027	-0.014	23.304	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1376	HOH	0	0.030	0.016	29.008	0.001	0.001	0.000	0.000	0.000	0.000
247	A	1378	HOH	0	-0.039	-0.019	42.890	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1380	HOH	0	-0.011	-0.007	26.925	0.002	0.002	0.000	0.000	0.000	0.000
249	A	1381	HOH	0	-0.005	0.005	34.220	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1382	HOH	0	-0.019	-0.007	39.002	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1385	HOH	0	-0.007	-0.038	35.590	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1386	HOH	0	-0.006	-0.003	15.352	0.003	0.003	0.000	0.000	0.000	0.000
253	A	1387	HOH	0	-0.015	-0.007	31.336	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1390	HOH	0	0.000	0.003	39.963	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1391	HOH	0	-0.002	-0.019	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1392	HOH	0	0.008	0.031	34.457	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1393	HOH	0	-0.011	-0.009	41.582	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1396	HOH	0	-0.015	-0.014	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1397	HOH	0	0.010	0.003	28.400	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	1398	HOH	0	0.032	0.010	22.199	0.006	0.006	0.000	0.000	0.000	0.000
261	A	1399	HOH	0	0.021	0.015	34.888	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1401	HOH	0	0.009	0.002	18.047	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	1406	HOH	0	-0.050	-0.024	40.637	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1409	HOH	0	-0.005	-0.004	25.053	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1412	HOH	0	-0.018	-0.016	27.540	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	1413	HOH	0	-0.027	-0.026	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1420	HOH	0	0.019	0.012	39.100	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	1423	HOH	0	-0.006	-0.009	31.132	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1424	HOH	0	-0.026	-0.014	28.226	0.002	0.002	0.000	0.000	0.000	0.000
270	A	1425	HOH	0	0.008	0.004	31.343	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1426	HOH	0	0.010	0.007	26.961	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	1427	HOH	0	0.002	-0.005	26.836	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	1428	HOH	0	0.009	0.004	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	1429	HOH	0	0.034	0.014	29.226	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1430	HOH	0	0.056	0.038	30.226	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1431	HOH	0	-0.025	-0.021	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1432	HOH	0	-0.028	-0.039	29.410	0.001	0.001	0.000	0.000	0.000	0.000
278	A	1433	HOH	0	-0.012	-0.007	35.410	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1434	HOH	0	-0.002	-0.001	29.254	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1435	HOH	0	-0.010	-0.003	39.072	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1436	HOH	0	-0.018	-0.024	37.194	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1437	HOH	0	0.001	-0.003	34.202	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1438	HOH	0	-0.060	-0.045	21.101	0.003	0.003	0.000	0.000	0.000	0.000
284	A	1439	HOH	0	0.018	0.007	31.823	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1440	HOH	0	-0.046	-0.033	23.986	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	1441	HOH	0	-0.025	-0.016	38.778	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1442	HOH	0	0.007	0.005	30.216	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1443	HOH	0	-0.030	-0.024	24.564	0.003	0.003	0.000	0.000	0.000	0.000
289	A	1444	HOH	0	-0.063	-0.050	25.410	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1445	HOH	0	0.001	0.003	27.211	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1447	HOH	0	0.041	0.040	38.172	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1448	HOH	0	-0.024	-0.018	5.705	0.163	0.163	0.000	0.000	0.000	0.000
293	A	1450	HOH	0	-0.048	-0.044	24.946	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1451	HOH	0	-0.009	-0.022	38.355	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1452	HOH	0	-0.036	-0.031	19.058	0.006	0.006	0.000	0.000	0.000	0.000
296	A	1453	HOH	0	-0.028	-0.021	13.906	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	1454	HOH	0	-0.019	-0.014	38.155	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1455	HOH	0	0.012	-0.016	17.356	0.002	0.002	0.000	0.000	0.000	0.000
299	A	1456	HOH	0	0.005	-0.002	32.846	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1457	HOH	0	0.015	0.016	24.315	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1458	HOH	0	0.017	0.000	30.349	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1459	HOH	0	-0.036	-0.030	39.331	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1460	HOH	0	-0.058	-0.041	29.024	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	1461	HOH	0	-0.013	-0.019	28.099	0.002	0.002	0.000	0.000	0.000	0.000
305	A	1462	HOH	0	0.006	0.002	31.105	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1463	HOH	0	0.059	0.023	12.684	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	1464	HOH	0	-0.031	-0.027	37.809	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1466	HOH	0	0.003	-0.019	26.875	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1467	HOH	0	0.008	0.009	26.478	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	1468	HOH	0	0.037	0.027	44.812	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1470	HOH	0	-0.032	-0.032	30.320	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	1471	HOH	0	-0.003	-0.003	28.333	0.002	0.002	0.000	0.000	0.000	0.000
313	A	1472	HOH	0	0.002	0.004	7.609	0.009	0.009	0.000	0.000	0.000	0.000
314	A	1473	HOH	0	-0.029	-0.018	8.552	0.011	0.011	0.000	0.000	0.000	0.000
315	A	1475	HOH	0	-0.030	-0.016	33.911	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1476	HOH	0	-0.012	-0.009	27.443	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1478	HOH	0	0.050	0.032	36.478	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	1479	HOH	0	0.016	0.019	30.571	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	1481	HOH	0	-0.001	0.009	33.013	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1482	HOH	0	0.042	0.044	37.486	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1483	HOH	0	0.002	0.007	36.173	0.001	0.001	0.000	0.000	0.000	0.000
322	A	1484	HOH	0	-0.013	-0.002	40.109	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1485	HOH	0	-0.014	0.003	28.276	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1488	HOH	0	-0.021	-0.024	32.649	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1490	HOH	0	0.030	0.025	23.066	0.002	0.002	0.000	0.000	0.000	0.000
326	A	1491	HOH	0	-0.040	-0.048	23.760	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	1492	HOH	0	0.060	0.049	29.323	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1493	HOH	0	-0.044	-0.035	33.992	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1495	HOH	0	-0.015	-0.013	33.835	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	1496	HOH	0	0.029	0.020	35.163	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	1497	HOH	0	-0.040	-0.028	27.103	0.001	0.001	0.000	0.000	0.000	0.000
332	A	1498	HOH	0	-0.013	-0.009	7.945	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	1499	HOH	0	-0.027	-0.020	11.816	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	1501	HOH	0	-0.030	-0.023	26.644	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1502	HOH	0	-0.001	-0.003	32.688	0.002	0.002	0.000	0.000	0.000	0.000
336	A	1503	HOH	0	-0.023	-0.014	19.545	0.006	0.006	0.000	0.000	0.000	0.000
337	A	1504	HOH	0	0.019	0.008	44.156	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1506	HOH	0	0.047	0.042	22.762	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	1509	HOH	0	-0.020	-0.022	26.349	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	1511	HOH	0	0.007	0.015	11.898	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	1512	HOH	0	-0.052	-0.026	39.393	0.001	0.001	0.000	0.000	0.000	0.000
342	A	1513	HOH	0	-0.069	-0.063	11.120	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	1516	HOH	0	-0.129	-0.098	13.930	0.007	0.007	0.000	0.000	0.000	0.000
344	A	1520	HOH	0	0.008	0.019	28.575	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	1521	HOH	0	0.019	0.024	13.239	0.017	0.017	0.000	0.000	0.000	0.000
346	A	1522	HOH	0	-0.009	-0.010	33.505	0.002	0.002	0.000	0.000	0.000	0.000
347	A	1523	HOH	0	-0.068	-0.053	16.159	0.012	0.012	0.000	0.000	0.000	0.000
348	A	1525	HOH	0	0.013	0.002	26.672	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1526	HOH	0	-0.011	-0.018	10.917	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1083:ACE)