FMO DATABASE

FMODB ID: X6Y5Z

Calculation Name: 1D1Z-A-Xray18

Preferred Name: SH2 domain-containing protein 1A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1D1Z

Chain ID: A

ChEMBL ID: CHEMBL2321636

UniProt ID: O60880

Base Structure: X-ray

Registration Date: 2018-06-04

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	207
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1027316.252564
FMO2-HF: Nuclear repulsion	979209.570034
FMO2-HF: Total energy	-48106.68253
FMO2-MP2: Total energy	-48244.777999

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:1003:ACE)

Summations of interaction energy for fragment #1(A:1003: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.
4.721	4.864	0.532	0.495	-1.171	-0.005

Interaction energy analysis for fragmet #1(A:1003:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.034

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

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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	1005	ALA	0	0.070	0.043	3.901	0.671	1.245	-0.007	-0.200	-0.366	0.000
4	A	1006	VAL	0	0.008	0.011	6.392	0.208	0.208	0.000	0.000	0.000	0.000
5	A	1007	TYR	0	-0.114	-0.079	4.256	0.084	0.171	-0.001	-0.013	-0.073	0.000
6	A	1008	HIS	0	-0.008	0.003	6.640	0.214	0.214	0.000	0.000	0.000	0.000
7	A	1009	GLY	0	0.044	0.032	8.203	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	1010	LYS	1	0.873	0.930	9.486	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	1011	ILE	0	0.007	0.031	12.659	0.009	0.009	0.000	0.000	0.000	0.000
10	A	1012	SER	0	0.040	0.009	14.821	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	1013	ARG	1	0.961	0.963	17.337	0.058	0.058	0.000	0.000	0.000	0.000
12	A	1014	GLU	-1	-0.914	-0.957	18.907	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	1015	THR	0	0.040	0.029	17.209	0.003	0.003	0.000	0.000	0.000	0.000
14	A	1016	GLY	0	0.056	0.028	16.371	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	1017	GLU	-1	-0.860	-0.929	17.006	-0.115	-0.115	0.000	0.000	0.000	0.000
16	A	1018	LYS	1	0.896	0.967	20.196	0.031	0.031	0.000	0.000	0.000	0.000
17	A	1019	LEU	0	0.018	0.021	15.032	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1020	LEU	0	0.009	-0.004	16.341	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	1021	LEU	0	0.006	0.011	19.520	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1022	ALA	0	-0.030	0.002	21.939	0.006	0.006	0.000	0.000	0.000	0.000
21	A	1023	THR	0	-0.066	-0.029	19.038	0.000	0.000	0.000	0.000	0.000	0.000
22	A	1024	GLY	0	0.024	0.022	22.397	0.003	0.003	0.000	0.000	0.000	0.000
23	A	1025	LEU	0	-0.027	-0.014	21.330	0.006	0.006	0.000	0.000	0.000	0.000
24	A	1026	ASP	-1	-0.762	-0.864	22.523	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	1027	GLY	0	0.034	-0.002	20.924	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1028	SER	0	0.027	0.020	18.315	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	1029	TYR	0	-0.006	0.021	12.048	0.014	0.014	0.000	0.000	0.000	0.000
28	A	1030	LEU	0	0.027	0.019	11.951	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	1031	LEU	0	-0.063	-0.025	7.617	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	1032	ARG	1	0.812	0.868	9.887	0.132	0.132	0.000	0.000	0.000	0.000
31	A	1033	ASP	-1	-0.719	-0.817	10.299	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	1034	SER	0	-0.065	-0.027	12.516	0.018	0.018	0.000	0.000	0.000	0.000
33	A	1035	GLU	-1	-0.705	-0.840	15.938	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	1036	SER	0	-0.030	0.001	18.673	0.015	0.015	0.000	0.000	0.000	0.000
35	A	1037	VAL	0	-0.019	-0.004	18.603	0.009	0.009	0.000	0.000	0.000	0.000
36	A	1038	PRO	0	0.053	0.028	16.385	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	1039	GLY	0	0.052	0.046	13.355	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1040	VAL	0	-0.008	0.036	13.328	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	1041	TYR	0	-0.007	0.024	8.305	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	1042	CYS	0	-0.018	-0.003	12.743	0.024	0.024	0.000	0.000	0.000	0.000
41	A	1043	LEU	0	-0.010	0.002	13.019	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	1044	CYS	0	-0.027	0.004	14.576	0.056	0.056	0.000	0.000	0.000	0.000
43	A	1045	VAL	0	0.041	0.003	16.435	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	1046	LEU	0	-0.007	0.021	19.062	0.021	0.021	0.000	0.000	0.000	0.000
45	A	1047	TYR	0	-0.054	-0.086	21.933	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	1048	HIS	1	0.883	0.926	25.243	0.097	0.097	0.000	0.000	0.000	0.000
47	A	1049	GLY	0	0.068	0.043	27.171	0.006	0.006	0.000	0.000	0.000	0.000
48	A	1050	TYR	0	-0.047	-0.008	26.290	0.006	0.006	0.000	0.000	0.000	0.000
49	A	1051	ILE	0	0.040	0.011	20.121	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	1052	TYR	0	-0.048	-0.025	21.768	0.013	0.013	0.000	0.000	0.000	0.000
51	A	1053	THR	0	0.016	-0.014	17.924	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	1054	TYR	0	0.009	0.013	17.789	0.017	0.017	0.000	0.000	0.000	0.000
53	A	1055	ARG	1	0.910	0.943	16.683	0.091	0.091	0.000	0.000	0.000	0.000
54	A	1056	VAL	0	-0.023	-0.017	11.996	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	1057	SER	0	-0.003	0.001	13.749	0.015	0.015	0.000	0.000	0.000	0.000
56	A	1058	GLN	0	-0.004	-0.026	9.953	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	1059	THR	0	-0.036	-0.024	13.603	0.043	0.043	0.000	0.000	0.000	0.000
58	A	1060	GLU	-1	-0.809	-0.912	15.527	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	1061	THR	0	-0.039	-0.027	16.846	0.018	0.018	0.000	0.000	0.000	0.000
60	A	1062	GLY	0	-0.035	0.003	13.110	0.007	0.007	0.000	0.000	0.000	0.000
61	A	1063	SER	0	-0.091	-0.039	12.380	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	1064	TRP	0	0.029	0.018	8.032	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	1065	SER	0	0.008	-0.023	13.680	0.018	0.018	0.000	0.000	0.000	0.000
64	A	1066	ALA	0	0.010	-0.008	15.918	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	1067	GLU	-1	-0.885	-0.933	17.594	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	1068	THR	0	-0.031	0.033	20.645	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	1069	ALA	0	-0.003	0.005	22.829	0.011	0.011	0.000	0.000	0.000	0.000
68	A	1070	PRO	0	0.061	0.016	26.527	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1071	GLY	0	-0.015	-0.005	28.937	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1072	VAL	0	-0.058	-0.012	24.380	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1073	HIS	0	-0.038	-0.021	24.232	0.004	0.004	0.000	0.000	0.000	0.000
72	A	1074	LYS	1	0.867	0.940	20.314	0.143	0.143	0.000	0.000	0.000	0.000
73	A	1075	ARG	1	0.822	0.897	19.637	0.226	0.226	0.000	0.000	0.000	0.000
74	A	1076	TYR	0	0.053	0.024	17.449	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	1077	PHE	0	-0.033	-0.019	13.570	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	1078	ARG	1	0.994	0.985	13.197	0.214	0.214	0.000	0.000	0.000	0.000
77	A	1079	LYS	1	0.918	0.957	7.009	0.402	0.402	0.000	0.000	0.000	0.000
78	A	1080	ILE	0	0.144	0.088	6.019	0.018	0.018	0.000	0.000	0.000	0.000
79	A	1081	LYS	1	0.985	0.991	6.950	0.649	0.649	0.000	0.000	0.000	0.000
80	A	1082	ASN	0	-0.021	-0.014	8.596	0.147	0.147	0.000	0.000	0.000	0.000
81	A	1083	LEU	0	0.044	0.056	11.689	0.076	0.076	0.000	0.000	0.000	0.000
82	A	1084	ILE	0	0.030	0.012	9.334	0.074	0.074	0.000	0.000	0.000	0.000
83	A	1085	SER	0	0.026	0.025	12.255	0.109	0.109	0.000	0.000	0.000	0.000
84	A	1086	ALA	0	-0.050	-0.011	14.251	0.066	0.066	0.000	0.000	0.000	0.000
85	A	1087	PHE	0	0.041	0.016	15.715	0.047	0.047	0.000	0.000	0.000	0.000
86	A	1088	GLN	0	0.051	0.057	14.026	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	1089	LYS	1	0.907	0.970	18.250	0.254	0.254	0.000	0.000	0.000	0.000
88	A	1090	PRO	0	0.064	0.024	21.405	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	1091	ASP	-1	-0.851	-0.924	24.428	-0.128	-0.128	0.000	0.000	0.000	0.000
90	A	1092	GLN	0	-0.014	0.028	20.458	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	1093	GLY	0	0.110	0.054	22.541	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	1094	ILE	0	-0.028	-0.010	18.776	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1095	VAL	0	0.007	0.006	22.882	0.008	0.008	0.000	0.000	0.000	0.000
94	A	1096	ILE	0	-0.025	-0.007	22.219	0.014	0.014	0.000	0.000	0.000	0.000
95	A	1097	PRO	0	-0.044	-0.009	20.819	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	1098	LEU	0	-0.014	-0.008	14.314	0.006	0.006	0.000	0.000	0.000	0.000
97	A	1099	GLN	0	-0.035	-0.021	17.958	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1100	TYR	0	-0.013	0.011	17.682	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1101	PRO	0	0.007	0.016	12.215	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1102	VAL	0	0.053	0.018	13.613	0.047	0.047	0.000	0.000	0.000	0.000
101	A	1103	GLU	-1	-0.874	-0.914	10.277	-0.421	-0.421	0.000	0.000	0.000	0.000
102	A	1104	LYS	0	0.059	0.046	10.512	0.038	0.038	0.000	0.000	0.000	0.000
103	A	5001	SO4	-2	-1.604	-1.705	18.671	-0.210	-0.210	0.000	0.000	0.000	0.000
104	A	6002	HOH	0	0.001	-0.016	19.252	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	6003	HOH	0	-0.015	-0.018	11.684	0.003	0.003	0.000	0.000	0.000	0.000
106	A	6007	HOH	0	-0.008	-0.018	20.118	0.005	0.005	0.000	0.000	0.000	0.000
107	A	6010	HOH	0	-0.012	-0.017	18.219	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	6012	HOH	0	0.016	0.016	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	6013	HOH	0	-0.041	-0.038	22.767	0.000	0.000	0.000	0.000	0.000	0.000
110	A	6015	HOH	0	0.022	0.005	22.356	0.003	0.003	0.000	0.000	0.000	0.000
111	A	6027	HOH	0	-0.023	-0.021	17.945	0.003	0.003	0.000	0.000	0.000	0.000
112	A	6028	HOH	0	-0.015	-0.013	9.879	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	6032	HOH	0	0.011	0.002	20.890	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	6035	HOH	0	0.002	0.010	22.853	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	6044	HOH	0	-0.030	-0.021	19.694	0.004	0.004	0.000	0.000	0.000	0.000
116	A	6047	HOH	0	-0.038	-0.025	20.701	0.005	0.005	0.000	0.000	0.000	0.000
117	A	6049	HOH	0	-0.001	0.000	10.491	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	6051	HOH	0	-0.039	-0.027	23.822	0.002	0.002	0.000	0.000	0.000	0.000
119	A	6059	HOH	0	0.022	0.020	25.747	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	6062	HOH	0	0.030	0.035	19.940	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	6063	HOH	0	0.018	0.017	34.343	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	6070	HOH	0	0.007	0.007	21.220	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	6073	HOH	0	-0.038	-0.022	16.432	0.002	0.002	0.000	0.000	0.000	0.000
124	A	6080	HOH	0	0.005	0.006	21.063	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	6087	HOH	0	0.057	0.033	14.961	0.004	0.004	0.000	0.000	0.000	0.000
126	A	6093	HOH	0	-0.036	-0.026	15.268	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	6095	HOH	0	0.040	0.035	19.541	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	6101	HOH	0	0.006	0.017	30.440	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	6105	HOH	0	-0.061	-0.047	27.954	0.001	0.001	0.000	0.000	0.000	0.000
130	A	6109	HOH	0	-0.010	-0.015	21.174	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	6114	HOH	0	-0.037	-0.027	20.937	0.002	0.002	0.000	0.000	0.000	0.000
132	A	6118	HOH	0	-0.006	-0.014	26.595	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	6125	HOH	0	0.024	0.017	21.854	0.001	0.001	0.000	0.000	0.000	0.000
134	A	6126	HOH	0	-0.004	-0.011	19.701	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	6128	HOH	0	-0.059	-0.046	19.585	0.008	0.008	0.000	0.000	0.000	0.000
136	A	6146	HOH	0	-0.019	-0.013	8.059	0.062	0.062	0.000	0.000	0.000	0.000
137	A	6152	HOH	0	-0.008	-0.011	25.472	0.004	0.004	0.000	0.000	0.000	0.000
138	A	6153	HOH	0	-0.038	-0.028	15.167	0.000	0.000	0.000	0.000	0.000	0.000
139	A	6164	HOH	0	0.014	0.017	16.062	0.002	0.002	0.000	0.000	0.000	0.000
140	A	6171	HOH	0	-0.035	-0.038	11.001	0.030	0.030	0.000	0.000	0.000	0.000
141	A	6173	HOH	0	-0.005	0.007	27.488	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	6174	HOH	0	-0.028	-0.017	24.667	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	6177	HOH	0	-0.004	-0.010	27.353	0.001	0.001	0.000	0.000	0.000	0.000
144	A	6191	HOH	0	0.056	0.053	15.789	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	6196	HOH	0	0.012	0.011	20.182	0.000	0.000	0.000	0.000	0.000	0.000
146	A	6197	HOH	0	-0.055	-0.048	22.930	0.002	0.002	0.000	0.000	0.000	0.000
147	A	6199	HOH	0	0.008	0.011	11.405	0.022	0.022	0.000	0.000	0.000	0.000
148	A	6200	HOH	0	0.008	0.015	23.684	0.003	0.003	0.000	0.000	0.000	0.000
149	A	6204	HOH	0	-0.030	-0.026	18.347	0.007	0.007	0.000	0.000	0.000	0.000
150	A	6205	HOH	0	-0.039	-0.030	22.038	0.004	0.004	0.000	0.000	0.000	0.000
151	A	6207	HOH	0	-0.024	-0.021	31.115	0.002	0.002	0.000	0.000	0.000	0.000
152	A	6213	HOH	0	-0.006	-0.014	16.234	0.008	0.008	0.000	0.000	0.000	0.000
153	A	6226	HOH	0	-0.007	-0.028	13.667	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	6228	HOH	0	-0.043	-0.041	13.757	0.014	0.014	0.000	0.000	0.000	0.000
155	A	6230	HOH	0	-0.056	-0.040	11.388	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	6236	HOH	0	-0.012	-0.030	14.437	0.022	0.022	0.000	0.000	0.000	0.000
157	A	6240	HOH	0	0.012	0.005	24.752	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	6241	HOH	0	-0.034	-0.028	18.655	0.002	0.002	0.000	0.000	0.000	0.000
159	A	6243	HOH	0	0.024	0.009	15.784	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	6248	HOH	0	-0.042	-0.042	12.472	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	6250	HOH	0	-0.047	-0.033	4.734	0.234	0.258	-0.001	-0.003	-0.021	0.000
162	A	6252	HOH	0	0.020	0.009	29.652	0.002	0.002	0.000	0.000	0.000	0.000
163	A	6257	HOH	0	0.026	0.017	6.284	-0.188	-0.188	0.000	0.000	0.000	0.000
164	A	6258	HOH	0	-0.003	-0.045	21.305	0.000	0.000	0.000	0.000	0.000	0.000
165	A	6259	HOH	0	-0.047	-0.030	7.709	0.072	0.072	0.000	0.000	0.000	0.000
166	A	6265	HOH	0	-0.045	-0.033	28.509	0.001	0.001	0.000	0.000	0.000	0.000
167	A	6267	HOH	0	0.018	0.016	18.792	0.011	0.011	0.000	0.000	0.000	0.000
168	A	6270	HOH	0	-0.003	0.000	7.574	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	6276	HOH	0	-0.027	-0.030	10.781	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	6278	HOH	0	-0.025	-0.023	13.256	0.013	0.013	0.000	0.000	0.000	0.000
171	A	6300	HOH	0	-0.008	-0.012	20.358	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	6306	HOH	0	-0.014	-0.016	25.179	0.001	0.001	0.000	0.000	0.000	0.000
173	A	6318	HOH	0	-0.030	-0.019	23.921	0.003	0.003	0.000	0.000	0.000	0.000
174	A	6326	HOH	0	-0.042	-0.033	26.120	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	6336	HOH	0	0.025	0.013	18.078	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	6353	HOH	0	-0.018	-0.020	25.404	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	6356	HOH	0	0.000	-0.009	14.066	0.021	0.021	0.000	0.000	0.000	0.000
178	A	6360	HOH	0	0.025	0.025	25.932	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	6369	HOH	0	0.006	-0.007	17.503	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	6384	HOH	0	0.034	0.023	26.079	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	6403	HOH	0	-0.049	-0.027	12.444	0.004	0.004	0.000	0.000	0.000	0.000
182	A	6406	HOH	0	-0.048	-0.031	23.510	0.001	0.001	0.000	0.000	0.000	0.000
183	A	6413	HOH	0	-0.021	-0.006	15.492	0.004	0.004	0.000	0.000	0.000	0.000
184	A	6432	HOH	0	-0.049	-0.036	11.965	0.022	0.022	0.000	0.000	0.000	0.000
185	A	6437	HOH	0	-0.010	-0.016	18.738	0.000	0.000	0.000	0.000	0.000	0.000
186	A	6441	HOH	0	-0.012	-0.013	9.787	0.023	0.023	0.000	0.000	0.000	0.000
187	A	6451	HOH	0	-0.018	-0.035	19.551	0.001	0.001	0.000	0.000	0.000	0.000
188	A	6464	HOH	0	0.005	-0.003	22.254	0.007	0.007	0.000	0.000	0.000	0.000
189	A	6467	HOH	0	-0.040	-0.018	29.761	0.002	0.002	0.000	0.000	0.000	0.000
190	A	6468	HOH	0	0.053	0.037	20.234	0.003	0.003	0.000	0.000	0.000	0.000
191	A	6488	HOH	0	0.042	0.081	30.479	0.000	0.000	0.000	0.000	0.000	0.000
192	A	6489	HOH	0	0.035	0.033	27.030	0.001	0.001	0.000	0.000	0.000	0.000
193	A	6498	HOH	0	-0.063	-0.047	28.743	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	6500	HOH	0	0.024	0.011	24.626	0.001	0.001	0.000	0.000	0.000	0.000
195	A	6506	HOH	0	0.020	0.006	15.904	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	6510	HOH	0	0.041	0.025	26.687	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	6525	HOH	0	0.004	0.002	12.482	0.002	0.002	0.000	0.000	0.000	0.000
198	A	6528	HOH	0	-0.025	-0.042	2.901	2.220	1.678	0.541	0.711	-0.711	-0.005
199	A	6531	HOH	0	-0.048	-0.047	13.815	0.017	0.017	0.000	0.000	0.000	0.000
200	A	6557	HOH	0	-0.084	-0.087	20.623	0.001	0.001	0.000	0.000	0.000	0.000
201	A	6559	HOH	0	-0.052	-0.034	26.965	0.002	0.002	0.000	0.000	0.000	0.000
202	A	6578	HOH	0	-0.012	-0.012	29.704	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	6600	HOH	0	0.002	-0.016	7.834	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	6612	HOH	0	0.022	0.014	26.208	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	6029	HOH	0	-0.002	-0.005	18.242	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	6120	HOH	0	0.033	0.034	21.762	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	6148	HOH	0	-0.046	-0.026	16.605	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1003:ACE)