FMO DATABASE

FMODB ID: PLN59

Calculation Name: 2VIF-A-Xray26

Preferred Name: Stem cell growth factor receptor

Target Type: SINGLE PROTEIN

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

PDB ID: 2VIF

Chain ID: A

ChEMBL ID: CHEMBL1936

UniProt ID: P10721

Base Structure: X-ray

Registration Date: 2018-07-26

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	225
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1404640.037264
FMO2-HF: Nuclear repulsion	1345299.845239
FMO2-HF: Total energy	-59340.192025
FMO2-MP2: Total energy	-59511.828318

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-1.421	-0.023	-0.025	-0.649	-0.723	0.001

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.022

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	361	VAL	0	0.018	0.018	3.781	-2.756	-1.358	-0.025	-0.649	-0.723	0.001
4	A	362	GLN	0	-0.007	-0.007	6.817	0.668	0.668	0.000	0.000	0.000	0.000
5	A	363	SER	0	-0.003	-0.001	10.203	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	364	NME	0	0.005	0.003	13.176	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	370	ACE	0	0.051	0.016	26.890	0.003	0.003	0.000	0.000	0.000	0.000
8	A	371	SER	0	0.014	-0.006	27.681	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	372	LEU	0	0.111	0.072	26.026	0.012	0.012	0.000	0.000	0.000	0.000
10	A	373	THR	0	0.011	0.002	28.767	0.006	0.006	0.000	0.000	0.000	0.000
11	A	374	GLU	-1	-0.841	-0.918	31.895	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	375	GLU	-1	-0.753	-0.853	29.436	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	376	LEU	0	0.040	0.010	30.512	0.007	0.007	0.000	0.000	0.000	0.000
14	A	377	LYS	1	0.900	0.972	33.993	0.065	0.065	0.000	0.000	0.000	0.000
15	A	378	LYS	1	0.972	1.004	34.324	0.013	0.013	0.000	0.000	0.000	0.000
16	A	379	LEU	0	0.048	0.002	33.244	0.004	0.004	0.000	0.000	0.000	0.000
17	A	380	ALA	0	-0.003	0.011	37.394	0.002	0.002	0.000	0.000	0.000	0.000
18	A	381	LYS	1	0.927	0.963	39.442	0.023	0.023	0.000	0.000	0.000	0.000
19	A	382	GLN	0	-0.025	-0.027	40.365	0.004	0.004	0.000	0.000	0.000	0.000
20	A	383	GLY	0	0.010	0.020	41.150	0.002	0.002	0.000	0.000	0.000	0.000
21	A	384	TRP	0	0.038	0.024	33.935	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	385	TYR	0	-0.064	-0.055	33.812	0.001	0.001	0.000	0.000	0.000	0.000
23	A	386	TRP	0	-0.001	-0.029	37.176	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	387	GLY	0	0.008	0.027	36.322	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	388	PRO	0	0.050	0.036	36.745	0.001	0.001	0.000	0.000	0.000	0.000
26	A	389	ILE	0	-0.026	-0.002	37.793	0.003	0.003	0.000	0.000	0.000	0.000
27	A	390	THR	0	0.026	0.030	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	391	ARG	1	0.866	0.914	35.809	0.042	0.042	0.000	0.000	0.000	0.000
29	A	392	TRP	0	0.079	0.034	37.728	0.004	0.004	0.000	0.000	0.000	0.000
30	A	393	GLU	-1	-0.802	-0.858	41.320	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	394	ALA	0	0.007	0.002	38.749	0.004	0.004	0.000	0.000	0.000	0.000
32	A	395	GLU	-1	-0.829	-0.909	39.542	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	396	GLY	0	0.034	0.034	42.264	0.004	0.004	0.000	0.000	0.000	0.000
34	A	397	LYS	1	0.896	0.947	42.888	0.029	0.029	0.000	0.000	0.000	0.000
35	A	398	LEU	0	0.010	0.015	39.361	0.003	0.003	0.000	0.000	0.000	0.000
36	A	399	ALA	0	-0.033	-0.002	43.932	0.003	0.003	0.000	0.000	0.000	0.000
37	A	400	ASN	0	-0.061	-0.029	46.765	0.003	0.003	0.000	0.000	0.000	0.000
38	A	401	VAL	0	-0.008	0.011	43.913	0.000	0.000	0.000	0.000	0.000	0.000
39	A	402	PRO	0	0.002	0.003	45.877	0.000	0.000	0.000	0.000	0.000	0.000
40	A	403	ASP	-1	-0.740	-0.827	42.704	0.013	0.013	0.000	0.000	0.000	0.000
41	A	404	GLY	0	0.053	0.030	39.641	0.003	0.003	0.000	0.000	0.000	0.000
42	A	405	SER	0	-0.010	-0.001	39.436	0.001	0.001	0.000	0.000	0.000	0.000
43	A	406	PHE	0	-0.010	-0.007	35.908	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	407	LEU	0	-0.008	0.001	36.663	0.000	0.000	0.000	0.000	0.000	0.000
45	A	408	VAL	0	0.040	0.022	31.875	0.000	0.000	0.000	0.000	0.000	0.000
46	A	409	ARG	1	0.836	0.920	33.442	0.046	0.046	0.000	0.000	0.000	0.000
47	A	410	ASP	-1	-0.718	-0.821	32.164	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	411	SER	0	-0.054	-0.017	28.939	0.010	0.010	0.000	0.000	0.000	0.000
49	A	412	SER	0	0.026	0.012	31.324	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	413	ASP	-1	-0.852	-0.889	27.045	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	414	ASP	-1	-0.800	-0.913	27.439	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	415	ARG	1	0.831	0.927	22.927	0.127	0.127	0.000	0.000	0.000	0.000
53	A	416	TYR	0	-0.043	-0.009	21.373	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	417	LEU	0	0.060	0.039	25.031	0.003	0.003	0.000	0.000	0.000	0.000
55	A	418	LEU	0	0.016	0.014	27.269	0.011	0.011	0.000	0.000	0.000	0.000
56	A	419	SER	0	-0.056	-0.048	28.117	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	420	LEU	0	0.018	0.026	30.578	0.001	0.001	0.000	0.000	0.000	0.000
58	A	421	SER	0	-0.023	-0.037	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	422	PHE	0	0.035	0.004	32.593	0.003	0.003	0.000	0.000	0.000	0.000
60	A	423	ARG	1	0.937	1.004	37.389	0.000	0.000	0.000	0.000	0.000	0.000
61	A	424	SER	0	0.046	0.019	38.816	0.005	0.005	0.000	0.000	0.000	0.000
62	A	425	HIS	0	-0.017	-0.013	40.772	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	426	GLY	0	-0.014	-0.012	43.401	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	427	LYS	1	0.874	0.953	39.813	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	428	THR	0	-0.031	-0.050	38.602	0.003	0.003	0.000	0.000	0.000	0.000
66	A	429	LEU	0	-0.060	-0.016	34.891	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	430	HIS	0	0.007	-0.005	33.303	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	431	THR	0	-0.033	0.000	27.611	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	432	ARG	1	0.935	0.989	26.069	0.074	0.074	0.000	0.000	0.000	0.000
70	A	433	ILE	0	0.012	0.012	24.887	0.011	0.011	0.000	0.000	0.000	0.000
71	A	434	GLU	-1	-0.782	-0.866	19.673	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	435	HIS	0	-0.051	-0.032	21.172	0.015	0.015	0.000	0.000	0.000	0.000
73	A	436	SER	0	0.009	0.002	16.186	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	437	ASN	0	0.023	-0.003	12.875	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	438	GLY	0	0.006	0.009	16.744	0.036	0.036	0.000	0.000	0.000	0.000
76	A	439	ARG	1	0.853	0.921	17.554	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	440	PHE	0	-0.031	-0.016	20.445	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	441	SER	0	0.069	0.039	20.207	0.020	0.020	0.000	0.000	0.000	0.000
79	A	442	PHE	0	-0.037	-0.011	22.201	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	443	TYR	0	-0.018	-0.017	21.723	0.003	0.003	0.000	0.000	0.000	0.000
81	A	444	GLU	-1	-0.922	-0.969	20.231	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	445	GLN	0	0.001	0.026	19.786	0.025	0.025	0.000	0.000	0.000	0.000
83	A	446	PRO	0	0.020	0.005	14.940	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	447	ASP	-1	-0.859	-0.909	11.684	0.384	0.384	0.000	0.000	0.000	0.000
85	A	448	VAL	0	-0.044	0.004	14.197	0.045	0.045	0.000	0.000	0.000	0.000
86	A	449	GLU	-1	-0.940	-0.978	15.896	0.341	0.341	0.000	0.000	0.000	0.000
87	A	450	GLY	0	0.000	0.009	17.355	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	451	HIS	0	0.042	0.049	20.069	0.021	0.021	0.000	0.000	0.000	0.000
89	A	452	THR	0	0.050	0.005	22.252	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	453	SER	0	-0.127	-0.074	23.971	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	454	ILE	0	0.036	0.019	26.865	0.008	0.008	0.000	0.000	0.000	0.000
92	A	455	VAL	0	-0.028	-0.030	28.617	0.007	0.007	0.000	0.000	0.000	0.000
93	A	456	ASP	-1	-0.816	-0.859	27.220	0.044	0.044	0.000	0.000	0.000	0.000
94	A	457	LEU	0	-0.009	0.018	24.597	0.011	0.011	0.000	0.000	0.000	0.000
95	A	458	ILE	0	-0.020	-0.028	27.380	0.007	0.007	0.000	0.000	0.000	0.000
96	A	459	GLU	-1	-0.822	-0.874	30.949	0.051	0.051	0.000	0.000	0.000	0.000
97	A	460	HIS	0	0.016	0.018	26.438	0.002	0.002	0.000	0.000	0.000	0.000
98	A	461	SER	0	-0.020	-0.019	29.146	0.007	0.007	0.000	0.000	0.000	0.000
99	A	462	ILE	0	-0.039	-0.013	30.717	0.000	0.000	0.000	0.000	0.000	0.000
100	A	463	GLY	0	0.080	0.054	33.017	0.001	0.001	0.000	0.000	0.000	0.000
101	A	464	ASP	-1	-0.757	-0.857	28.607	0.113	0.113	0.000	0.000	0.000	0.000
102	A	465	SER	0	-0.100	-0.050	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	466	GLU	-1	-0.903	-0.934	35.230	0.049	0.049	0.000	0.000	0.000	0.000
104	A	467	ASN	0	-0.023	-0.002	33.013	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	468	GLY	0	-0.051	-0.003	35.736	0.003	0.003	0.000	0.000	0.000	0.000
106	A	469	ALA	0	-0.013	-0.002	30.162	0.003	0.003	0.000	0.000	0.000	0.000
107	A	470	PHE	0	-0.002	0.023	29.964	0.001	0.001	0.000	0.000	0.000	0.000
108	A	471	CYS	0	-0.031	-0.034	30.621	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	472	TYR	0	-0.033	-0.019	29.974	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	473	SER	0	0.021	0.007	27.901	0.004	0.004	0.000	0.000	0.000	0.000
111	A	474	ARG	1	0.905	0.941	30.452	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	475	SER	0	0.001	0.003	28.552	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	476	ARG	1	0.959	0.984	22.688	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	477	LEU	0	0.022	0.041	24.191	0.010	0.010	0.000	0.000	0.000	0.000
115	A	478	PRO	0	0.058	0.038	23.296	0.007	0.007	0.000	0.000	0.000	0.000
116	A	479	GLY	0	0.038	0.012	25.805	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	480	SER	0	-0.069	-0.033	28.311	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	481	ALA	0	0.008	0.013	30.269	0.010	0.010	0.000	0.000	0.000	0.000
119	A	482	THR	0	0.019	0.014	29.441	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	483	TYR	0	-0.013	-0.017	32.537	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	484	PRO	0	0.069	0.049	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	485	VAL	0	-0.057	-0.032	35.194	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	486	ARG	1	1.006	1.008	36.263	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	487	LEU	0	-0.032	-0.005	33.377	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	488	THR	0	-0.149	-0.102	37.866	0.002	0.002	0.000	0.000	0.000	0.000
126	A	489	ASN	0	0.065	0.041	39.788	0.004	0.004	0.000	0.000	0.000	0.000
127	A	490	PRO	0	0.016	0.025	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	491	VAL	0	0.000	-0.005	40.159	0.000	0.000	0.000	0.000	0.000	0.000
129	A	492	SER	0	-0.009	-0.024	41.717	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	493	ARG	1	0.904	0.959	41.694	0.032	0.032	0.000	0.000	0.000	0.000
131	A	494	PHE	0	-0.084	-0.036	44.495	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	495	MET	0	0.027	0.010	47.949	0.001	0.001	0.000	0.000	0.000	0.000
133	A	496	GLN	0	0.001	-0.007	51.172	0.003	0.003	0.000	0.000	0.000	0.000
134	A	497	NME	0	0.008	0.022	50.275	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1497	EDO	0	-0.022	-0.025	32.293	0.000	0.000	0.000	0.000	0.000	0.000
136	A	2005	HOH	0	-0.023	-0.015	30.818	0.002	0.002	0.000	0.000	0.000	0.000
137	A	2006	HOH	0	-0.013	-0.008	34.320	0.000	0.000	0.000	0.000	0.000	0.000
138	A	2007	HOH	0	-0.071	-0.054	36.292	0.002	0.002	0.000	0.000	0.000	0.000
139	A	2008	HOH	0	-0.034	-0.034	27.425	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	2010	HOH	0	-0.036	-0.026	40.109	0.001	0.001	0.000	0.000	0.000	0.000
141	A	2011	HOH	0	-0.010	-0.005	40.418	0.001	0.001	0.000	0.000	0.000	0.000
142	A	2012	HOH	0	-0.033	-0.022	39.301	0.000	0.000	0.000	0.000	0.000	0.000
143	A	2013	HOH	0	-0.035	-0.025	41.367	0.001	0.001	0.000	0.000	0.000	0.000
144	A	2014	HOH	0	-0.009	-0.017	35.316	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	2015	HOH	0	-0.011	-0.020	41.780	0.000	0.000	0.000	0.000	0.000	0.000
146	A	2016	HOH	0	-0.040	-0.039	44.372	0.000	0.000	0.000	0.000	0.000	0.000
147	A	2017	HOH	0	-0.058	-0.059	40.878	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	2019	HOH	0	-0.010	-0.014	47.020	0.000	0.000	0.000	0.000	0.000	0.000
149	A	2020	HOH	0	-0.060	-0.063	43.542	0.001	0.001	0.000	0.000	0.000	0.000
150	A	2021	HOH	0	-0.049	-0.044	45.793	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2022	HOH	0	0.027	0.019	47.325	0.000	0.000	0.000	0.000	0.000	0.000
152	A	2023	HOH	0	0.028	-0.020	44.247	0.000	0.000	0.000	0.000	0.000	0.000
153	A	2024	HOH	0	-0.042	-0.031	35.357	0.001	0.001	0.000	0.000	0.000	0.000
154	A	2025	HOH	0	-0.029	-0.017	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	2026	HOH	0	-0.017	-0.012	33.000	0.002	0.002	0.000	0.000	0.000	0.000
156	A	2027	HOH	0	-0.022	-0.026	36.235	0.002	0.002	0.000	0.000	0.000	0.000
157	A	2028	HOH	0	-0.030	-0.025	33.184	0.003	0.003	0.000	0.000	0.000	0.000
158	A	2029	HOH	0	-0.044	-0.028	29.986	0.004	0.004	0.000	0.000	0.000	0.000
159	A	2030	HOH	0	-0.048	-0.023	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2031	HOH	0	0.038	0.021	29.602	0.003	0.003	0.000	0.000	0.000	0.000
161	A	2032	HOH	0	-0.040	-0.035	20.207	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	2033	HOH	0	-0.040	-0.027	21.023	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	2034	HOH	0	-0.004	-0.022	24.585	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2035	HOH	0	-0.025	-0.021	30.557	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2038	HOH	0	0.031	0.026	43.879	0.001	0.001	0.000	0.000	0.000	0.000
166	A	2039	HOH	0	0.013	0.013	40.703	0.001	0.001	0.000	0.000	0.000	0.000
167	A	2040	HOH	0	-0.013	-0.011	24.872	0.005	0.005	0.000	0.000	0.000	0.000
168	A	2043	HOH	0	-0.029	-0.024	18.262	0.011	0.011	0.000	0.000	0.000	0.000
169	A	2044	HOH	0	-0.009	-0.015	23.418	0.009	0.009	0.000	0.000	0.000	0.000
170	A	2045	HOH	0	0.007	0.006	23.711	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	2046	HOH	0	0.009	0.010	21.184	0.005	0.005	0.000	0.000	0.000	0.000
172	A	2047	HOH	0	0.035	0.030	16.681	0.017	0.017	0.000	0.000	0.000	0.000
173	A	2048	HOH	0	-0.011	-0.009	17.669	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	2049	HOH	0	-0.022	-0.024	27.794	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	2050	HOH	0	-0.025	-0.043	22.806	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	2051	HOH	0	0.025	0.015	25.343	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	2052	HOH	0	-0.061	-0.050	12.543	0.048	0.048	0.000	0.000	0.000	0.000
178	A	2053	HOH	0	-0.035	-0.049	16.976	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	2054	HOH	0	0.035	0.027	12.586	0.011	0.011	0.000	0.000	0.000	0.000
180	A	2055	HOH	0	0.006	0.005	14.125	0.030	0.030	0.000	0.000	0.000	0.000
181	A	2056	HOH	0	0.039	0.026	18.612	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	2058	HOH	0	0.028	0.022	20.571	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	2059	HOH	0	-0.020	-0.014	21.187	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	2061	HOH	0	-0.005	-0.005	25.660	0.000	0.000	0.000	0.000	0.000	0.000
185	A	2062	HOH	0	-0.010	-0.026	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	2063	HOH	0	-0.009	-0.010	30.228	0.004	0.004	0.000	0.000	0.000	0.000
187	A	2064	HOH	0	-0.024	-0.028	28.799	0.006	0.006	0.000	0.000	0.000	0.000
188	A	2065	HOH	0	-0.057	-0.038	33.710	0.002	0.002	0.000	0.000	0.000	0.000
189	A	2066	HOH	0	-0.059	-0.051	34.420	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2067	HOH	0	-0.023	-0.012	29.491	0.000	0.000	0.000	0.000	0.000	0.000
191	A	2068	HOH	0	-0.026	-0.027	26.920	0.004	0.004	0.000	0.000	0.000	0.000
192	A	2070	HOH	0	-0.019	-0.013	34.647	0.003	0.003	0.000	0.000	0.000	0.000
193	A	2071	HOH	0	-0.039	-0.032	27.264	0.006	0.006	0.000	0.000	0.000	0.000
194	A	2072	HOH	0	-0.039	-0.036	28.328	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	2073	HOH	0	-0.025	-0.031	30.114	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	2074	HOH	0	-0.004	0.002	37.385	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2075	HOH	0	-0.035	-0.027	29.071	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	2076	HOH	0	-0.066	-0.059	35.135	0.003	0.003	0.000	0.000	0.000	0.000
199	A	2077	HOH	0	0.014	0.004	37.309	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2078	HOH	0	0.016	0.015	38.839	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	2079	HOH	0	-0.022	-0.033	25.953	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	2080	HOH	0	-0.018	-0.020	27.166	0.003	0.003	0.000	0.000	0.000	0.000
203	A	2081	HOH	0	-0.039	-0.023	31.506	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2082	HOH	0	-0.023	-0.018	21.335	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	2083	HOH	0	-0.052	-0.049	23.204	0.007	0.007	0.000	0.000	0.000	0.000
206	A	2084	HOH	0	0.038	0.029	25.267	0.006	0.006	0.000	0.000	0.000	0.000
207	A	2085	HOH	0	0.004	0.031	25.708	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	2086	HOH	0	0.014	0.010	25.442	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	2087	HOH	0	-0.005	0.001	32.948	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	2088	HOH	0	0.029	0.014	27.681	0.001	0.001	0.000	0.000	0.000	0.000
211	A	2089	HOH	0	-0.032	-0.025	30.775	0.003	0.003	0.000	0.000	0.000	0.000
212	A	2090	HOH	0	-0.048	-0.042	36.057	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	2093	HOH	0	0.039	0.036	37.791	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	2094	HOH	0	0.004	-0.002	38.186	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	2097	HOH	0	-0.018	-0.017	44.321	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2098	HOH	0	-0.056	-0.045	38.563	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2101	HOH	0	0.000	-0.005	39.643	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2102	HOH	0	-0.024	-0.015	39.761	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	2103	HOH	0	0.080	0.085	43.945	0.000	0.000	0.000	0.000	0.000	0.000
220	A	2107	HOH	0	-0.049	-0.034	42.465	0.000	0.000	0.000	0.000	0.000	0.000
221	A	2110	HOH	0	-0.061	-0.048	46.962	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2111	HOH	0	0.029	0.032	47.266	0.000	0.000	0.000	0.000	0.000	0.000
223	A	2118	HOH	0	0.011	0.011	34.495	-0.002	-0.002	0.000	0.000	0.000	0.000
224	P	2009	HOH	0	0.012	0.004	35.598	0.002	0.002	0.000	0.000	0.000	0.000
225	P	2010	HOH	0	0.025	0.013	28.354	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)