FMO DATABASE

FMODB ID: P8NZY

Calculation Name: 3NFT-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NFT

Chain ID: A

ChEMBL ID:

UniProt ID: Q63K37

Base Structure: X-ray

Registration Date: 2019-02-15

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	419
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3775939.560581
FMO2-HF: Nuclear repulsion	3663402.119137
FMO2-HF: Total energy	-112537.441444
FMO2-MP2: Total energy	-112864.565836

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:1033:ACE)

Summations of interaction energy for fragment #1(A:1033: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.
3.749	2.55	7.998	-4.024	-2.77	-0.01

Interaction energy analysis for fragmet #1(A:1033:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : -0.003

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	1035	MET	0	0.017	0.020	3.820	1.128	1.886	-0.014	-0.357	-0.387	0.000
4	A	1036	THR	0	-0.031	-0.011	6.794	0.411	0.411	0.000	0.000	0.000	0.000
5	A	1037	ASP	-1	-0.804	-0.913	8.725	-0.724	-0.724	0.000	0.000	0.000	0.000
6	A	1038	ASP	-1	-0.973	-0.985	10.944	-0.570	-0.570	0.000	0.000	0.000	0.000
7	A	1039	ASP	-1	-0.761	-0.874	6.052	-1.611	-1.611	0.000	0.000	0.000	0.000
8	A	1040	LEU	0	-0.013	-0.005	5.946	-0.251	-0.251	0.000	0.000	0.000	0.000
9	A	1041	ARG	1	0.877	0.947	7.783	0.652	0.652	0.000	0.000	0.000	0.000
10	A	1042	ALA	0	0.007	0.013	8.657	0.146	0.146	0.000	0.000	0.000	0.000
11	A	1043	ALA	0	-0.008	0.016	5.237	0.156	0.156	0.000	0.000	0.000	0.000
12	A	1044	GLY	0	-0.018	-0.012	7.142	0.298	0.298	0.000	0.000	0.000	0.000
13	A	1045	VAL	0	-0.038	-0.020	8.184	0.143	0.143	0.000	0.000	0.000	0.000
14	A	1046	ASP	-1	-0.758	-0.882	10.465	-0.389	-0.389	0.000	0.000	0.000	0.000
15	A	1047	ARG	1	0.845	0.890	13.575	0.246	0.246	0.000	0.000	0.000	0.000
16	A	1048	ARG	1	0.828	0.881	15.536	0.301	0.301	0.000	0.000	0.000	0.000
17	A	1049	VAL	0	-0.010	0.010	17.598	0.026	0.026	0.000	0.000	0.000	0.000
18	A	1050	PRO	0	-0.037	-0.014	17.392	0.021	0.021	0.000	0.000	0.000	0.000
19	A	1051	GLU	-1	-0.702	-0.807	18.365	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	1052	GLN	0	0.045	0.023	21.626	0.008	0.008	0.000	0.000	0.000	0.000
21	A	1053	LYS	1	0.862	0.932	23.164	0.093	0.093	0.000	0.000	0.000	0.000
22	A	1054	LEU	0	0.017	0.001	22.670	0.009	0.009	0.000	0.000	0.000	0.000
23	A	1055	GLY	0	0.023	0.023	25.803	0.006	0.006	0.000	0.000	0.000	0.000
24	A	1056	ALA	0	0.045	0.026	27.671	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1057	ALA	0	0.011	0.008	28.974	0.006	0.006	0.000	0.000	0.000	0.000
26	A	1058	ILE	0	-0.026	-0.019	28.856	0.005	0.005	0.000	0.000	0.000	0.000
27	A	1059	ASP	-1	-0.890	-0.937	31.902	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	1060	GLU	-1	-0.780	-0.896	33.492	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	1061	PHE	0	-0.022	-0.011	34.788	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1062	ALA	0	0.034	0.029	36.146	0.003	0.003	0.000	0.000	0.000	0.000
31	A	1063	SER	0	-0.048	-0.020	37.926	0.002	0.002	0.000	0.000	0.000	0.000
32	A	1064	LEU	0	-0.036	0.002	39.888	0.001	0.001	0.000	0.000	0.000	0.000
33	A	1065	ARG	1	0.847	0.900	41.831	0.028	0.028	0.000	0.000	0.000	0.000
34	A	1066	LEU	0	0.016	0.024	45.506	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1067	PRO	0	0.043	0.029	48.574	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1068	ASP	-1	-0.749	-0.847	51.809	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	1069	ARG	1	0.785	0.881	54.133	0.013	0.013	0.000	0.000	0.000	0.000
38	A	1070	ILE	0	0.006	0.014	54.758	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1071	ASP	-1	-0.920	-0.972	57.220	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	1072	GLY	0	0.005	-0.002	60.624	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1073	ARG	1	0.916	0.966	57.623	0.018	0.018	0.000	0.000	0.000	0.000
42	A	1074	PHE	0	-0.001	-0.013	54.883	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1075	VAL	0	-0.042	-0.016	51.474	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1076	ASP	-1	-0.820	-0.910	50.801	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	1077	GLY	0	0.008	0.004	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1078	ARG	1	0.832	0.936	39.073	0.033	0.033	0.000	0.000	0.000	0.000
47	A	1079	ARG	1	0.854	0.913	43.278	0.016	0.016	0.000	0.000	0.000	0.000
48	A	1080	ALA	0	0.034	0.033	37.755	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	1081	ASN	0	0.021	0.022	35.345	0.005	0.005	0.000	0.000	0.000	0.000
50	A	1082	LEU	0	-0.013	-0.026	35.302	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	1083	THR	0	0.018	0.008	32.690	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1084	VAL	0	0.008	0.028	30.455	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	1085	PHE	0	0.024	0.005	29.243	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1086	ASP	-1	-0.865	-0.923	28.640	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	1087	ASP	-1	-0.827	-0.873	26.578	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	1088	ALA	0	0.015	-0.001	24.696	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	1089	ARG	1	0.831	0.908	23.705	0.008	0.008	0.000	0.000	0.000	0.000
58	A	1090	VAL	0	-0.022	-0.001	22.713	0.006	0.006	0.000	0.000	0.000	0.000
59	A	1091	ALA	0	0.060	0.030	20.458	0.003	0.003	0.000	0.000	0.000	0.000
60	A	1092	VAL	0	0.018	0.016	18.963	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	1093	ARG	1	0.912	0.968	18.608	0.009	0.009	0.000	0.000	0.000	0.000
62	A	1094	GLY	0	-0.023	-0.011	17.693	0.014	0.014	0.000	0.000	0.000	0.000
63	A	1095	HIS	0	0.026	0.044	12.980	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1096	ALA	0	0.073	0.045	13.533	0.003	0.003	0.000	0.000	0.000	0.000
65	A	1097	ARG	1	0.909	0.952	13.734	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	1098	ALA	0	0.015	0.020	11.081	0.049	0.049	0.000	0.000	0.000	0.000
67	A	1099	GLN	0	0.025	0.018	9.378	0.057	0.057	0.000	0.000	0.000	0.000
68	A	1100	ARG	1	0.872	0.928	9.003	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	1101	ASN	0	0.019	0.001	9.734	0.130	0.130	0.000	0.000	0.000	0.000
70	A	1102	LEU	0	-0.039	-0.011	2.519	-0.041	0.146	0.515	-0.311	-0.391	0.000
71	A	1103	LEU	0	0.013	-0.002	5.113	0.467	0.575	-0.001	-0.003	-0.104	0.000
72	A	1104	GLU	-1	-0.839	-0.913	7.292	0.523	0.523	0.000	0.000	0.000	0.000
73	A	1105	ARG	1	0.844	0.932	4.989	-0.381	-0.381	0.000	0.000	0.000	0.000
74	A	1106	LEU	0	0.016	0.024	2.198	2.537	-0.715	7.105	-2.651	-1.201	-0.005
75	A	1107	GLU	-1	-0.830	-0.921	5.212	0.250	0.202	-0.001	-0.005	0.055	0.000
76	A	1108	THR	0	-0.060	-0.044	8.731	-0.188	-0.188	0.000	0.000	0.000	0.000
77	A	1109	GLU	-1	-0.948	-0.986	4.718	1.832	1.882	-0.001	-0.018	-0.030	0.000
78	A	1110	LEU	0	-0.027	-0.005	8.091	-0.230	-0.230	0.000	0.000	0.000	0.000
79	A	1111	LEU	0	-0.070	0.005	10.095	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	1112	GLY	0	-0.003	-0.032	11.570	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	1113	NME	0	-0.062	-0.008	10.972	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	1121	ACE	0	0.002	-0.011	36.091	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1122	GLY	0	-0.013	-0.011	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	1123	GLY	0	0.008	0.002	29.727	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	1124	ILE	0	0.000	-0.004	24.171	0.001	0.001	0.000	0.000	0.000	0.000
86	A	1125	GLN	0	-0.048	-0.015	24.542	0.011	0.011	0.000	0.000	0.000	0.000
87	A	1126	PRO	0	0.034	0.009	19.179	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	1127	ASP	-1	-0.784	-0.869	17.565	0.192	0.192	0.000	0.000	0.000	0.000
89	A	1128	PRO	0	-0.004	-0.005	18.148	0.027	0.027	0.000	0.000	0.000	0.000
90	A	1129	ILE	0	-0.008	0.003	14.462	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1130	LEU	0	0.024	0.024	12.829	0.024	0.024	0.000	0.000	0.000	0.000
92	A	1131	GLN	0	0.008	-0.003	14.261	0.048	0.048	0.000	0.000	0.000	0.000
93	A	1132	GLY	0	0.014	0.012	16.610	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1133	LEU	0	0.007	-0.007	10.478	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	1134	VAL	0	0.032	0.025	12.452	0.042	0.042	0.000	0.000	0.000	0.000
96	A	1135	ASP	-1	-0.842	-0.913	13.571	0.212	0.212	0.000	0.000	0.000	0.000
97	A	1136	VAL	0	-0.021	-0.005	12.506	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	1137	ILE	0	0.018	0.011	8.656	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	1138	GLY	0	0.026	0.021	11.902	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	1139	GLN	0	-0.036	-0.025	15.136	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	1140	GLY	0	0.028	0.012	12.687	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	1141	LYS	1	0.868	0.929	11.818	-0.456	-0.456	0.000	0.000	0.000	0.000
103	A	1142	SER	0	0.034	0.012	14.358	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	1143	ASP	-1	-0.769	-0.873	16.362	0.056	0.056	0.000	0.000	0.000	0.000
105	A	1144	ILE	0	-0.051	-0.003	11.555	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	1145	ASP	-1	-0.808	-0.886	16.165	0.101	0.101	0.000	0.000	0.000	0.000
107	A	1146	ALA	0	-0.012	-0.007	18.849	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	1147	TYR	0	-0.056	-0.086	19.237	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	1148	ALA	0	0.023	0.026	18.812	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	1149	THR	0	-0.049	-0.019	20.795	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	1150	ILE	0	0.027	0.004	24.002	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	1151	VAL	0	0.031	0.010	22.663	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1152	GLU	-1	-0.773	-0.818	24.489	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	1153	GLY	0	0.006	-0.010	26.001	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	1154	LEU	0	0.032	-0.003	28.476	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1155	THR	0	-0.010	-0.008	26.973	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	1156	LYS	1	0.885	0.940	29.575	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1157	TYR	0	0.026	0.005	31.791	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1158	PHE	0	0.032	0.034	31.414	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1159	GLN	0	-0.007	-0.018	32.246	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1160	SER	0	-0.076	-0.047	34.655	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1161	VAL	0	0.029	0.008	37.306	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1162	ALA	0	0.046	0.021	37.027	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1163	ASP	-1	-0.814	-0.876	38.757	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	1164	VAL	0	0.022	0.007	40.402	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1165	MET	0	-0.024	-0.016	40.081	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1166	SER	0	0.020	0.001	41.546	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1167	LYS	1	0.892	0.935	42.579	0.011	0.011	0.000	0.000	0.000	0.000
129	A	1168	LEU	0	-0.022	0.001	46.386	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1169	GLN	0	-0.001	-0.009	45.457	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1170	ASP	-1	-0.771	-0.861	49.830	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	1171	TYR	0	-0.119	-0.066	51.260	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1172	ILE	0	-0.004	0.012	51.273	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1173	SER	0	0.001	0.007	54.800	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1174	ALA	0	0.047	0.031	57.474	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1175	LYS	1	0.938	0.966	60.222	0.008	0.008	0.000	0.000	0.000	0.000
137	A	1176	ASP	-1	-0.894	-0.941	63.594	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	1177	ASP	-1	-0.868	-0.952	65.230	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	1178	LYS	1	0.936	0.970	64.143	0.009	0.009	0.000	0.000	0.000	0.000
140	A	1179	ASN	0	-0.071	-0.026	63.092	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1180	MET	0	0.030	0.044	55.910	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1181	LYS	1	0.935	0.970	59.617	0.008	0.008	0.000	0.000	0.000	0.000
143	A	1182	ILE	0	0.019	0.012	53.600	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1183	ASP	-1	-0.791	-0.882	56.505	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	1184	GLY	0	0.050	0.012	54.693	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1185	GLY	0	0.034	0.009	54.288	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1186	LYS	1	0.932	0.973	53.771	0.005	0.005	0.000	0.000	0.000	0.000
148	A	1187	ILE	0	0.045	0.023	49.452	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1188	LYS	1	0.877	0.945	49.695	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1189	ALA	0	0.001	0.017	49.864	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1190	LEU	0	-0.022	0.002	46.912	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1191	ILE	0	0.066	0.023	45.018	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1192	GLN	0	0.008	0.033	45.079	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1193	GLN	0	0.002	0.020	44.198	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1194	VAL	0	0.037	0.021	39.794	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1195	ILE	0	-0.008	0.003	40.954	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1196	ASP	-1	-0.841	-0.915	41.923	0.005	0.005	0.000	0.000	0.000	0.000
158	A	1197	HIS	0	-0.103	-0.046	39.688	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1198	LEU	0	-0.055	0.001	37.128	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1199	PRO	0	0.024	0.025	32.392	0.003	0.003	0.000	0.000	0.000	0.000
161	A	1200	THR	0	-0.046	-0.005	33.346	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1201	MET	0	-0.081	-0.016	28.022	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1202	GLN	0	-0.032	0.000	28.013	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	1203	LEU	0	0.007	0.003	25.183	0.003	0.003	0.000	0.000	0.000	0.000
165	A	1204	PRO	0	0.075	0.044	21.556	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1205	LYS	1	0.988	0.982	24.159	-0.083	-0.083	0.000	0.000	0.000	0.000
167	A	1206	GLY	0	0.004	-0.008	24.338	0.009	0.009	0.000	0.000	0.000	0.000
168	A	1207	ALA	0	-0.021	0.017	24.720	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1208	ASP	-1	-0.800	-0.912	25.493	0.041	0.041	0.000	0.000	0.000	0.000
170	A	1209	ILE	0	0.039	0.012	27.448	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	1210	ALA	0	0.001	0.001	30.190	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	1211	ARG	1	0.890	0.961	21.060	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	1212	TRP	0	0.035	0.001	21.654	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	1213	ARG	1	0.833	0.914	27.836	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	1214	LYS	1	0.938	0.973	29.904	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	1215	GLU	-1	-0.799	-0.819	23.727	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	1216	LEU	0	0.007	0.004	26.026	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	1217	GLY	0	0.010	0.024	29.397	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	1218	ASP	-1	-0.919	-0.948	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1219	ALA	0	0.045	0.026	33.641	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1220	VAL	0	-0.039	-0.015	31.161	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1221	SER	0	-0.006	0.029	34.442	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1222	ILE	0	-0.004	0.002	29.714	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1223	SER	0	0.014	0.009	33.793	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1224	ASP	-1	-0.834	-0.935	33.833	0.030	0.030	0.000	0.000	0.000	0.000
186	A	1225	SER	0	-0.081	-0.035	33.458	0.002	0.002	0.000	0.000	0.000	0.000
187	A	1226	GLY	0	0.063	0.027	30.130	0.004	0.004	0.000	0.000	0.000	0.000
188	A	1227	VAL	0	-0.023	0.006	30.109	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1228	VAL	0	0.008	-0.004	28.888	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1229	THR	0	0.007	-0.011	32.140	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1230	ILE	0	0.054	0.013	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1231	ASN	0	0.053	0.052	35.837	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1232	PRO	0	0.016	0.014	38.835	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1233	ASP	-1	-0.751	-0.867	41.058	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	1234	LYS	1	0.765	0.855	38.067	0.010	0.010	0.000	0.000	0.000	0.000
196	A	1235	LEU	0	0.017	0.004	40.181	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1236	ILE	0	-0.005	0.006	43.836	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1237	LYS	1	0.943	0.991	45.895	0.005	0.005	0.000	0.000	0.000	0.000
199	A	1238	MET	0	-0.015	0.010	42.700	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1239	ARG	1	0.864	0.938	47.728	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1240	ASP	-1	-0.784	-0.880	49.627	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	1241	SER	0	-0.058	-0.033	50.710	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1242	LEU	0	-0.017	0.020	50.425	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1243	PRO	0	0.016	0.024	54.309	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1244	PRO	0	0.023	0.005	57.067	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1245	ASP	-1	-0.817	-0.912	57.754	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	1246	GLY	0	0.017	0.005	59.980	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1247	THR	0	-0.009	0.024	59.927	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1248	VAL	0	-0.024	-0.015	61.227	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1249	TRP	0	-0.007	-0.009	56.078	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1250	ASP	-1	-0.772	-0.869	62.183	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	1251	THR	0	0.026	0.002	58.679	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1252	ALA	0	0.025	0.023	58.902	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1253	ARG	1	0.933	0.963	58.881	0.008	0.008	0.000	0.000	0.000	0.000
215	A	1254	TYR	0	-0.010	-0.016	52.474	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1255	GLN	0	0.003	-0.007	54.638	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1256	ALA	0	-0.005	0.017	53.903	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1257	TRP	0	-0.034	-0.019	50.761	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1258	ASN	0	-0.008	-0.027	49.704	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1259	THR	0	-0.007	-0.001	49.424	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1260	ALA	0	-0.015	0.001	48.840	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1261	PHE	0	0.017	0.004	45.780	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1262	SER	0	0.021	-0.011	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1263	GLY	0	0.037	0.039	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1264	GLN	0	0.005	-0.006	43.426	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1265	LYS	1	0.825	0.915	40.437	0.025	0.025	0.000	0.000	0.000	0.000
227	A	1266	ASP	-1	-0.776	-0.864	39.645	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	1267	ASN	0	-0.007	0.002	38.660	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1268	ILE	0	-0.001	0.008	36.332	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1269	GLN	0	0.002	0.000	34.854	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1270	ASN	0	0.022	0.025	33.825	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1271	ASP	-1	-0.723	-0.833	33.281	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	1272	VAL	0	-0.022	-0.015	29.713	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1273	GLN	0	0.021	0.017	29.003	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1274	THR	0	0.015	0.006	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	1275	LEU	0	-0.048	-0.035	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1276	VAL	0	-0.007	0.000	24.388	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1277	GLU	-1	-0.839	-0.909	23.725	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	1278	LYS	1	0.858	0.933	23.401	0.010	0.010	0.000	0.000	0.000	0.000
240	A	1279	TYR	0	0.005	0.025	18.568	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1280	SER	0	-0.022	-0.015	19.288	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	1281	HIS	0	-0.035	-0.003	18.561	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	1282	GLN	0	0.011	0.010	14.983	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1283	ASN	0	-0.022	-0.030	14.792	0.017	0.017	0.000	0.000	0.000	0.000
245	A	1284	SER	0	-0.007	0.011	13.708	-0.048	-0.048	0.000	0.000	0.000	0.000
246	A	1285	ASN	0	0.016	0.001	13.892	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	1286	PHE	0	-0.027	0.010	7.775	0.017	0.017	0.000	0.000	0.000	0.000
248	A	1287	ASP	-1	-0.703	-0.836	9.444	-0.373	-0.373	0.000	0.000	0.000	0.000
249	A	1288	ASN	0	0.015	0.021	9.304	-0.137	-0.137	0.000	0.000	0.000	0.000
250	A	1289	LEU	0	0.002	0.014	9.218	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1290	VAL	0	0.004	0.007	3.948	0.023	0.123	0.002	-0.029	-0.073	0.000
252	A	1291	LYS	1	0.816	0.896	5.373	0.603	0.603	0.000	0.000	0.000	0.000
253	A	1292	VAL	0	-0.012	-0.001	7.410	0.036	0.036	0.000	0.000	0.000	0.000
254	A	1293	LEU	0	-0.009	-0.010	6.004	0.026	0.026	0.000	0.000	0.000	0.000
255	A	1294	SER	0	0.024	0.014	2.905	-0.894	-0.103	0.395	-0.628	-0.557	-0.005
256	A	1295	GLY	0	0.015	0.012	4.301	-0.038	0.008	-0.001	-0.010	-0.035	0.000
257	A	1296	ALA	0	-0.030	-0.019	7.867	0.021	0.021	0.000	0.000	0.000	0.000
258	A	1297	ILE	0	0.049	0.021	4.445	-0.091	-0.030	-0.001	-0.012	-0.047	0.000
259	A	1298	SER	0	0.000	0.016	7.081	-0.094	-0.094	0.000	0.000	0.000	0.000
260	A	1299	THR	0	-0.010	-0.002	8.508	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	1300	LEU	0	-0.043	-0.030	10.910	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	1301	THR	0	0.002	0.002	9.334	0.022	0.022	0.000	0.000	0.000	0.000
263	A	1302	ASP	-1	-0.944	-0.963	11.973	0.006	0.006	0.000	0.000	0.000	0.000
264	A	1303	THR	0	-0.183	-0.096	14.451	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	1304	ALA	0	0.028	0.025	14.842	0.014	0.014	0.000	0.000	0.000	0.000
266	A	1305	NME	0	-0.048	-0.016	16.835	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	1	HOH	0	-0.028	-0.027	58.299	0.000	0.000	0.000	0.000	0.000	0.000
268	A	2	HOH	0	0.008	-0.010	38.752	0.001	0.001	0.000	0.000	0.000	0.000
269	A	3	HOH	0	0.010	-0.004	39.884	0.000	0.000	0.000	0.000	0.000	0.000
270	A	4	HOH	0	-0.005	-0.035	17.531	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	5	HOH	0	-0.046	-0.037	43.883	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	6	HOH	0	-0.048	-0.037	27.699	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	9	HOH	0	-0.004	-0.010	11.996	0.023	0.023	0.000	0.000	0.000	0.000
274	A	10	HOH	0	-0.003	-0.006	32.746	0.002	0.002	0.000	0.000	0.000	0.000
275	A	11	HOH	0	0.005	0.005	57.792	0.000	0.000	0.000	0.000	0.000	0.000
276	A	12	HOH	0	-0.009	-0.011	32.466	0.000	0.000	0.000	0.000	0.000	0.000
277	A	13	HOH	0	-0.038	-0.025	42.911	0.000	0.000	0.000	0.000	0.000	0.000
278	A	14	HOH	0	-0.017	-0.012	36.597	0.001	0.001	0.000	0.000	0.000	0.000
279	A	15	HOH	0	-0.006	0.000	43.363	0.000	0.000	0.000	0.000	0.000	0.000
280	A	16	HOH	0	-0.010	-0.005	57.413	0.000	0.000	0.000	0.000	0.000	0.000
281	A	17	HOH	0	0.009	-0.009	35.606	0.000	0.000	0.000	0.000	0.000	0.000
282	A	19	HOH	0	0.006	0.004	37.574	0.001	0.001	0.000	0.000	0.000	0.000
283	A	20	HOH	0	0.001	-0.018	49.412	0.000	0.000	0.000	0.000	0.000	0.000
284	A	21	HOH	0	-0.042	-0.040	22.087	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	22	HOH	0	-0.035	-0.027	27.459	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	23	HOH	0	-0.032	-0.022	16.911	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	25	HOH	0	0.000	0.008	51.773	0.000	0.000	0.000	0.000	0.000	0.000
288	A	26	HOH	0	-0.044	-0.028	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	27	HOH	0	-0.034	-0.017	14.343	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	29	HOH	0	0.021	0.011	47.077	0.000	0.000	0.000	0.000	0.000	0.000
291	A	31	HOH	0	-0.058	-0.045	32.687	0.001	0.001	0.000	0.000	0.000	0.000
292	A	32	HOH	0	-0.029	-0.021	49.151	0.000	0.000	0.000	0.000	0.000	0.000
293	A	33	HOH	0	0.050	0.050	65.283	0.000	0.000	0.000	0.000	0.000	0.000
294	A	34	HOH	0	-0.035	-0.025	26.871	0.002	0.002	0.000	0.000	0.000	0.000
295	A	35	HOH	0	-0.003	0.004	13.671	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	36	HOH	0	-0.038	-0.028	50.780	0.000	0.000	0.000	0.000	0.000	0.000
297	A	37	HOH	0	0.039	0.025	27.134	0.000	0.000	0.000	0.000	0.000	0.000
298	A	38	HOH	0	-0.040	-0.023	61.315	0.000	0.000	0.000	0.000	0.000	0.000
299	A	39	HOH	0	-0.032	-0.030	50.766	0.000	0.000	0.000	0.000	0.000	0.000
300	A	40	HOH	0	-0.013	-0.023	63.557	0.000	0.000	0.000	0.000	0.000	0.000
301	A	41	HOH	0	0.023	0.013	35.807	0.001	0.001	0.000	0.000	0.000	0.000
302	A	43	HOH	0	-0.033	-0.026	23.593	0.003	0.003	0.000	0.000	0.000	0.000
303	A	44	HOH	0	0.029	0.020	38.649	0.000	0.000	0.000	0.000	0.000	0.000
304	A	46	HOH	0	-0.006	-0.004	28.843	0.002	0.002	0.000	0.000	0.000	0.000
305	A	49	HOH	0	-0.025	-0.021	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	50	HOH	0	-0.054	-0.035	50.095	0.000	0.000	0.000	0.000	0.000	0.000
307	A	51	HOH	0	-0.030	-0.017	36.267	0.001	0.001	0.000	0.000	0.000	0.000
308	A	53	HOH	0	-0.054	-0.047	20.269	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	54	HOH	0	-0.055	-0.043	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	55	HOH	0	-0.036	-0.027	54.632	0.000	0.000	0.000	0.000	0.000	0.000
311	A	56	HOH	0	0.034	0.019	33.103	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	57	HOH	0	-0.027	-0.020	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	58	HOH	0	0.019	0.013	35.849	0.000	0.000	0.000	0.000	0.000	0.000
314	A	59	HOH	0	-0.036	-0.031	56.194	0.000	0.000	0.000	0.000	0.000	0.000
315	A	60	HOH	0	0.002	-0.007	51.026	0.000	0.000	0.000	0.000	0.000	0.000
316	A	61	HOH	0	-0.078	-0.058	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	62	HOH	0	0.013	0.004	17.855	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	63	HOH	0	0.031	0.031	42.370	0.000	0.000	0.000	0.000	0.000	0.000
319	A	64	HOH	0	-0.033	-0.016	14.899	0.012	0.012	0.000	0.000	0.000	0.000
320	A	65	HOH	0	-0.018	-0.022	18.467	0.007	0.007	0.000	0.000	0.000	0.000
321	A	66	HOH	0	-0.001	-0.017	64.254	0.000	0.000	0.000	0.000	0.000	0.000
322	A	67	HOH	0	-0.053	-0.044	51.578	0.000	0.000	0.000	0.000	0.000	0.000
323	A	68	HOH	0	0.028	0.026	18.763	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	70	HOH	0	-0.022	-0.026	43.731	0.000	0.000	0.000	0.000	0.000	0.000
325	A	72	HOH	0	-0.038	-0.024	12.381	0.029	0.029	0.000	0.000	0.000	0.000
326	A	73	HOH	0	0.049	0.026	35.815	0.001	0.001	0.000	0.000	0.000	0.000
327	A	74	HOH	0	-0.036	-0.027	62.913	0.000	0.000	0.000	0.000	0.000	0.000
328	A	76	HOH	0	-0.037	-0.053	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	77	HOH	0	-0.029	-0.028	36.453	0.001	0.001	0.000	0.000	0.000	0.000
330	A	78	HOH	0	0.014	0.019	38.204	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	79	HOH	0	-0.042	-0.043	13.643	0.019	0.019	0.000	0.000	0.000	0.000
332	A	84	HOH	0	0.025	0.012	15.255	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	86	HOH	0	-0.013	-0.012	40.328	0.001	0.001	0.000	0.000	0.000	0.000
334	A	87	HOH	0	0.007	0.010	20.642	0.005	0.005	0.000	0.000	0.000	0.000
335	A	88	HOH	0	-0.060	-0.053	35.656	0.000	0.000	0.000	0.000	0.000	0.000
336	A	91	HOH	0	-0.016	-0.017	32.818	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	93	HOH	0	-0.017	-0.002	30.872	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	94	HOH	0	-0.021	-0.009	50.437	0.000	0.000	0.000	0.000	0.000	0.000
339	A	98	HOH	0	-0.015	-0.019	22.840	0.001	0.001	0.000	0.000	0.000	0.000
340	A	99	HOH	0	-0.023	-0.027	19.505	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	102	HOH	0	-0.058	-0.037	60.742	0.000	0.000	0.000	0.000	0.000	0.000
342	A	103	HOH	0	-0.051	-0.046	44.848	0.000	0.000	0.000	0.000	0.000	0.000
343	A	106	HOH	0	-0.064	-0.073	23.767	0.001	0.001	0.000	0.000	0.000	0.000
344	A	107	HOH	0	-0.037	-0.018	16.902	0.005	0.005	0.000	0.000	0.000	0.000
345	A	109	HOH	0	-0.041	-0.029	12.507	0.021	0.021	0.000	0.000	0.000	0.000
346	A	110	HOH	0	-0.036	-0.029	12.857	0.000	0.000	0.000	0.000	0.000	0.000
347	A	113	HOH	0	-0.042	-0.027	65.010	0.000	0.000	0.000	0.000	0.000	0.000
348	A	114	HOH	0	-0.008	0.010	64.719	0.000	0.000	0.000	0.000	0.000	0.000
349	A	116	HOH	0	-0.039	-0.024	17.729	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	117	HOH	0	-0.029	-0.020	44.820	0.000	0.000	0.000	0.000	0.000	0.000
351	A	118	HOH	0	-0.041	-0.033	21.577	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	119	HOH	0	-0.051	-0.026	19.524	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	120	HOH	0	-0.034	-0.030	42.699	0.000	0.000	0.000	0.000	0.000	0.000
354	A	121	HOH	0	-0.060	-0.040	28.842	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	123	HOH	0	-0.041	-0.042	31.967	0.000	0.000	0.000	0.000	0.000	0.000
356	A	124	HOH	0	-0.048	-0.041	15.920	0.013	0.013	0.000	0.000	0.000	0.000
357	A	125	HOH	0	-0.040	-0.031	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	126	HOH	0	-0.056	-0.044	44.347	0.001	0.001	0.000	0.000	0.000	0.000
359	A	127	HOH	0	-0.044	-0.030	28.815	0.000	0.000	0.000	0.000	0.000	0.000
360	A	128	HOH	0	-0.014	-0.012	21.589	0.002	0.002	0.000	0.000	0.000	0.000
361	A	129	HOH	0	-0.043	-0.019	55.748	0.000	0.000	0.000	0.000	0.000	0.000
362	A	130	HOH	0	-0.035	-0.053	47.070	0.000	0.000	0.000	0.000	0.000	0.000
363	A	141	HOH	0	-0.006	-0.010	36.251	0.000	0.000	0.000	0.000	0.000	0.000
364	A	142	HOH	0	-0.031	-0.025	38.105	0.000	0.000	0.000	0.000	0.000	0.000
365	A	143	HOH	0	-0.041	-0.041	41.357	0.000	0.000	0.000	0.000	0.000	0.000
366	A	146	HOH	0	-0.031	-0.023	48.072	0.000	0.000	0.000	0.000	0.000	0.000
367	A	150	HOH	0	-0.007	-0.030	15.432	0.011	0.011	0.000	0.000	0.000	0.000
368	A	152	HOH	0	0.012	0.041	47.794	0.000	0.000	0.000	0.000	0.000	0.000
369	A	153	HOH	0	-0.054	-0.033	51.064	0.000	0.000	0.000	0.000	0.000	0.000
370	A	155	HOH	0	-0.030	-0.019	15.220	0.014	0.014	0.000	0.000	0.000	0.000
371	A	156	HOH	0	-0.040	-0.028	8.524	0.057	0.057	0.000	0.000	0.000	0.000
372	A	158	HOH	0	-0.037	-0.049	36.403	0.001	0.001	0.000	0.000	0.000	0.000
373	A	159	HOH	0	0.007	0.023	38.803	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	160	HOH	0	0.001	0.002	56.839	0.000	0.000	0.000	0.000	0.000	0.000
375	A	161	HOH	0	-0.029	-0.028	57.956	0.000	0.000	0.000	0.000	0.000	0.000
376	A	163	HOH	0	-0.011	0.000	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	164	HOH	0	-0.014	-0.019	61.766	0.000	0.000	0.000	0.000	0.000	0.000
378	A	165	HOH	0	-0.040	-0.025	58.099	0.000	0.000	0.000	0.000	0.000	0.000
379	A	167	HOH	0	-0.002	-0.010	17.468	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	168	HOH	0	-0.024	-0.019	39.075	0.001	0.001	0.000	0.000	0.000	0.000
381	A	169	HOH	0	0.004	0.000	15.298	0.009	0.009	0.000	0.000	0.000	0.000
382	A	170	HOH	0	-0.022	-0.008	38.063	0.001	0.001	0.000	0.000	0.000	0.000
383	A	171	HOH	0	0.010	0.000	11.571	0.035	0.035	0.000	0.000	0.000	0.000
384	A	172	HOH	0	-0.025	-0.011	13.787	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	175	HOH	0	-0.033	-0.023	13.525	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	177	HOH	0	0.025	0.018	10.968	0.032	0.032	0.000	0.000	0.000	0.000
387	A	178	HOH	0	-0.009	-0.030	13.102	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	184	HOH	0	-0.020	-0.017	27.690	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	187	HOH	0	-0.039	-0.020	35.955	0.001	0.001	0.000	0.000	0.000	0.000
390	A	188	HOH	0	0.000	-0.012	47.403	0.000	0.000	0.000	0.000	0.000	0.000
391	A	193	HOH	0	-0.097	-0.087	49.349	0.000	0.000	0.000	0.000	0.000	0.000
392	A	194	HOH	0	0.028	0.020	57.568	0.000	0.000	0.000	0.000	0.000	0.000
393	A	195	HOH	0	-0.010	-0.007	51.772	0.000	0.000	0.000	0.000	0.000	0.000
394	A	196	HOH	0	-0.024	-0.015	54.727	0.000	0.000	0.000	0.000	0.000	0.000
395	A	199	HOH	0	0.028	0.016	21.029	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	200	HOH	0	-0.034	-0.026	4.985	0.421	0.421	0.000	0.000	0.000	0.000
397	A	202	HOH	0	0.011	0.004	44.819	0.000	0.000	0.000	0.000	0.000	0.000
398	A	203	HOH	0	0.004	-0.021	13.394	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	204	HOH	0	0.013	0.015	37.102	0.000	0.000	0.000	0.000	0.000	0.000
400	A	205	HOH	0	0.012	0.008	35.439	0.001	0.001	0.000	0.000	0.000	0.000
401	A	207	HOH	0	-0.021	-0.016	17.374	0.003	0.003	0.000	0.000	0.000	0.000
402	A	209	HOH	0	-0.033	-0.016	13.771	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	214	HOH	0	-0.033	-0.024	10.311	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	220	HOH	0	0.039	0.041	52.445	0.000	0.000	0.000	0.000	0.000	0.000
405	A	221	HOH	0	-0.073	-0.061	38.375	0.001	0.001	0.000	0.000	0.000	0.000
406	A	223	HOH	0	-0.012	-0.013	9.427	0.044	0.044	0.000	0.000	0.000	0.000
407	A	224	HOH	0	0.004	0.009	42.182	0.000	0.000	0.000	0.000	0.000	0.000
408	A	225	HOH	0	0.017	0.021	63.213	0.000	0.000	0.000	0.000	0.000	0.000
409	A	228	HOH	0	0.029	0.025	12.024	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	230	HOH	0	-0.063	-0.039	15.003	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	232	HOH	0	-0.043	-0.025	39.688	0.000	0.000	0.000	0.000	0.000	0.000
412	A	233	HOH	0	0.031	0.021	52.954	0.000	0.000	0.000	0.000	0.000	0.000
413	A	234	HOH	0	-0.023	-0.014	40.939	0.001	0.001	0.000	0.000	0.000	0.000
414	A	249	HOH	0	0.030	0.028	42.079	0.000	0.000	0.000	0.000	0.000	0.000
415	A	250	HOH	0	0.020	0.033	22.136	0.001	0.001	0.000	0.000	0.000	0.000
416	A	254	HOH	0	0.002	-0.004	52.508	0.000	0.000	0.000	0.000	0.000	0.000
417	A	256	HOH	0	-0.068	-0.067	65.228	0.000	0.000	0.000	0.000	0.000	0.000
418	A	261	HOH	0	-0.054	-0.040	7.868	-0.042	-0.042	0.000	0.000	0.000	0.000
419	A	264	HOH	0	-0.041	-0.036	51.014	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:1033:ACE)