FMO DATABASE

FMODB ID: P2N6R

Calculation Name: 4BPY-A-Xray22

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4BPY

Chain ID: A

ChEMBL ID:

UniProt ID: Q93J40

Base Structure: X-ray

Registration Date: 2018-06-11

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	258
LigandCharge	CSD=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1920358.586995
FMO2-HF: Nuclear repulsion	1851624.781629
FMO2-HF: Total energy	-68733.805366
FMO2-MP2: Total energy	-68934.851321

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:42:GLN)

Summations of interaction energy for fragment #1(A:42:GLN)

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.
-26.01	-19.505	7.162	-6.209	-7.457	-0.061

Interaction energy analysis for fragmet #1(A:42:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.056

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	44	ALA	0	0.006	0.033	2.900	-1.740	1.031	0.154	-1.206	-1.719	0.003
4	A	45	THR	0	-0.045	-0.034	2.559	-6.074	-4.464	0.876	-1.230	-1.257	-0.018
5	A	46	VAL	0	-0.031	-0.032	3.274	0.919	1.234	0.009	-0.056	-0.268	0.000
6	A	47	LEU	0	-0.044	-0.022	5.930	0.588	0.588	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.912	-0.956	9.628	-1.922	-1.922	0.000	0.000	0.000	0.000
8	A	49	LYS	1	0.911	0.952	11.644	1.285	1.285	0.000	0.000	0.000	0.000
9	A	50	PRO	0	-0.069	-0.036	12.232	0.042	0.042	0.000	0.000	0.000	0.000
10	A	51	PHE	0	0.001	0.012	13.929	0.169	0.169	0.000	0.000	0.000	0.000
11	A	52	GLU	-1	-0.860	-0.929	16.709	-0.828	-0.828	0.000	0.000	0.000	0.000
12	A	53	LYS	1	0.831	0.901	19.361	0.723	0.723	0.000	0.000	0.000	0.000
13	A	54	PRO	0	0.002	0.010	20.144	0.070	0.070	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.839	-0.890	23.247	-0.426	-0.426	0.000	0.000	0.000	0.000
15	A	56	LEU	0	-0.040	-0.008	24.081	0.032	0.032	0.000	0.000	0.000	0.000
16	A	57	VAL	0	0.005	-0.010	27.769	0.006	0.006	0.000	0.000	0.000	0.000
17	A	58	LEU	0	-0.026	0.001	27.190	0.013	0.013	0.000	0.000	0.000	0.000
18	A	59	THR	0	0.022	0.025	31.207	0.017	0.017	0.000	0.000	0.000	0.000
19	A	60	ASP	-1	-0.747	-0.863	30.690	-0.241	-0.241	0.000	0.000	0.000	0.000
20	A	61	THR	0	0.020	0.018	29.930	0.016	0.016	0.000	0.000	0.000	0.000
21	A	62	GLN	0	-0.050	-0.012	32.624	0.028	0.028	0.000	0.000	0.000	0.000
22	A	63	GLY	0	-0.009	-0.011	35.167	0.012	0.012	0.000	0.000	0.000	0.000
23	A	64	LYS	1	0.793	0.902	35.141	0.169	0.169	0.000	0.000	0.000	0.000
24	A	65	LYS	1	0.992	1.001	34.224	0.240	0.240	0.000	0.000	0.000	0.000
25	A	66	TYR	0	0.002	0.016	25.266	0.011	0.011	0.000	0.000	0.000	0.000
26	A	67	ASP	-1	-0.803	-0.890	29.095	-0.412	-0.412	0.000	0.000	0.000	0.000
27	A	68	LEU	0	0.019	-0.003	22.196	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	69	ARG	1	0.882	0.952	23.951	0.565	0.565	0.000	0.000	0.000	0.000
29	A	70	GLU	-1	-0.891	-0.943	25.358	-0.335	-0.335	0.000	0.000	0.000	0.000
30	A	71	GLN	0	0.009	-0.001	27.037	0.000	0.000	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.083	-0.035	21.704	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	73	ALA	0	0.014	0.022	21.981	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	74	GLY	0	0.004	0.001	21.153	0.047	0.047	0.000	0.000	0.000	0.000
34	A	75	LYS	1	0.811	0.909	20.231	0.455	0.455	0.000	0.000	0.000	0.000
35	A	76	PRO	0	-0.027	0.028	15.345	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	77	THR	0	0.025	-0.004	16.254	0.144	0.144	0.000	0.000	0.000	0.000
37	A	78	LEU	0	-0.012	-0.007	12.737	-0.154	-0.154	0.000	0.000	0.000	0.000
38	A	79	ILE	0	-0.030	-0.007	16.032	0.136	0.136	0.000	0.000	0.000	0.000
39	A	80	TYR	0	0.029	0.016	16.428	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	81	PHE	0	-0.007	-0.002	18.490	0.067	0.067	0.000	0.000	0.000	0.000
41	A	82	GLY	0	0.092	0.043	20.911	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	83	TYR	0	-0.036	-0.014	23.266	0.022	0.022	0.000	0.000	0.000	0.000
43	A	84	THR	0	0.001	-0.023	25.844	0.022	0.022	0.000	0.000	0.000	0.000
44	A	85	HIS	0	-0.114	-0.066	27.704	0.038	0.038	0.000	0.000	0.000	0.000
45	A	86	CSD	-1	-0.783	-0.850	22.486	-0.166	-0.166	0.000	0.000	0.000	0.000
46	A	87	PRO	0	-0.027	-0.026	25.358	0.004	0.004	0.000	0.000	0.000	0.000
47	A	88	ASP	-1	-0.929	-0.961	19.984	0.027	0.027	0.000	0.000	0.000	0.000
48	A	89	VAL	0	0.066	0.032	17.056	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	90	ALA	0	-0.032	-0.007	18.761	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	91	PRO	0	-0.016	-0.008	20.526	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	92	LEU	0	0.016	0.026	15.650	0.032	0.032	0.000	0.000	0.000	0.000
52	A	93	THR	0	-0.002	0.004	14.786	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	94	MET	0	-0.035	-0.012	16.381	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	95	ASN	0	0.029	0.021	18.982	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	96	ASN	0	0.015	0.006	13.414	0.143	0.143	0.000	0.000	0.000	0.000
56	A	97	ILE	0	0.028	0.022	13.804	0.046	0.046	0.000	0.000	0.000	0.000
57	A	98	ALA	0	-0.011	-0.009	15.588	0.023	0.023	0.000	0.000	0.000	0.000
58	A	99	VAL	0	0.015	0.004	16.874	0.017	0.017	0.000	0.000	0.000	0.000
59	A	100	ALA	0	0.025	0.032	13.499	0.044	0.044	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.781	0.857	15.372	0.183	0.183	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.760	0.882	17.755	0.036	0.036	0.000	0.000	0.000	0.000
62	A	103	GLN	0	-0.050	-0.024	16.491	0.045	0.045	0.000	0.000	0.000	0.000
63	A	104	LEU	0	-0.034	0.016	15.011	0.007	0.007	0.000	0.000	0.000	0.000
64	A	105	SER	0	0.052	0.038	19.089	0.000	0.000	0.000	0.000	0.000	0.000
65	A	106	GLN	0	0.048	0.011	21.877	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	107	ALA	0	0.040	0.021	23.717	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	108	GLU	-1	-0.862	-0.929	16.318	-0.227	-0.227	0.000	0.000	0.000	0.000
68	A	109	GLN	0	0.025	0.017	19.808	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.869	-0.913	21.105	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	111	LYS	1	0.940	0.973	19.611	0.308	0.308	0.000	0.000	0.000	0.000
71	A	112	LEU	0	0.004	0.021	15.943	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	113	ARG	1	0.799	0.893	19.159	0.437	0.437	0.000	0.000	0.000	0.000
73	A	114	VAL	0	0.052	0.027	17.892	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	115	VAL	0	-0.016	-0.013	19.861	0.068	0.068	0.000	0.000	0.000	0.000
75	A	116	PHE	0	0.026	0.009	20.587	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	117	VAL	0	-0.012	-0.019	22.506	0.041	0.041	0.000	0.000	0.000	0.000
77	A	118	SER	0	-0.021	-0.053	24.240	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	119	THR	0	0.000	-0.019	24.201	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	120	ASP	-1	-0.704	-0.811	27.275	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	121	PRO	0	0.010	0.011	30.582	0.018	0.018	0.000	0.000	0.000	0.000
81	A	122	GLU	-1	-0.934	-0.951	32.714	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	123	ARG	1	0.828	0.910	31.478	0.154	0.154	0.000	0.000	0.000	0.000
83	A	124	ASP	-1	-0.773	-0.796	29.024	-0.188	-0.188	0.000	0.000	0.000	0.000
84	A	125	THR	0	0.070	0.031	32.416	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	126	PRO	0	0.051	0.013	33.183	0.002	0.002	0.000	0.000	0.000	0.000
86	A	127	ALA	0	-0.009	-0.001	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	128	ALA	0	0.004	0.015	34.216	0.011	0.011	0.000	0.000	0.000	0.000
88	A	129	LEU	0	0.030	0.042	26.918	0.011	0.011	0.000	0.000	0.000	0.000
89	A	130	GLY	0	0.036	0.003	29.561	0.000	0.000	0.000	0.000	0.000	0.000
90	A	131	LYS	1	0.915	0.948	30.853	0.085	0.085	0.000	0.000	0.000	0.000
91	A	132	TRP	0	0.012	0.022	23.502	0.007	0.007	0.000	0.000	0.000	0.000
92	A	133	LEU	0	0.047	0.022	24.237	0.014	0.014	0.000	0.000	0.000	0.000
93	A	134	LYS	1	0.947	0.971	26.589	0.088	0.088	0.000	0.000	0.000	0.000
94	A	135	GLY	0	-0.089	-0.034	28.774	0.014	0.014	0.000	0.000	0.000	0.000
95	A	136	ILE	0	-0.019	0.011	22.011	0.019	0.019	0.000	0.000	0.000	0.000
96	A	137	ASP	-1	-0.717	-0.882	22.554	-0.116	-0.116	0.000	0.000	0.000	0.000
97	A	138	PRO	0	-0.026	0.000	24.970	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	139	GLN	0	-0.013	0.001	24.406	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	140	ILE	0	-0.062	0.001	21.557	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	141	VAL	0	0.015	0.015	23.951	0.031	0.031	0.000	0.000	0.000	0.000
101	A	142	GLY	0	0.041	0.017	24.792	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	143	LEU	0	-0.061	-0.035	25.391	0.016	0.016	0.000	0.000	0.000	0.000
103	A	144	THR	0	-0.010	-0.018	27.956	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	145	GLY	0	0.011	-0.008	30.521	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.898	-0.960	32.417	-0.218	-0.218	0.000	0.000	0.000	0.000
106	A	147	PHE	0	0.043	0.005	28.057	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	148	ASP	-1	-0.926	-0.955	29.736	-0.341	-0.341	0.000	0.000	0.000	0.000
108	A	149	THR	0	-0.027	-0.020	29.547	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	150	ILE	0	0.001	0.005	25.582	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	151	GLN	0	-0.017	0.007	25.359	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	152	ALA	0	0.048	0.027	25.168	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	153	GLY	0	0.025	0.009	24.580	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	154	ALA	0	0.037	0.027	21.073	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	155	ARG	1	0.948	0.975	20.348	0.543	0.543	0.000	0.000	0.000	0.000
115	A	156	THR	0	-0.125	-0.050	21.325	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	157	LEU	0	-0.005	0.003	16.680	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	158	GLY	0	-0.005	0.002	16.317	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	159	ILE	0	-0.044	-0.004	16.054	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	160	SER	0	-0.018	-0.009	18.923	0.048	0.048	0.000	0.000	0.000	0.000
120	A	161	ILE	0	0.015	0.019	21.403	0.008	0.008	0.000	0.000	0.000	0.000
121	A	162	ASP	-1	-0.892	-0.934	24.272	-0.324	-0.324	0.000	0.000	0.000	0.000
122	A	163	PRO	0	-0.021	-0.037	27.538	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	164	PRO	0	-0.015	-0.002	28.447	0.007	0.007	0.000	0.000	0.000	0.000
124	A	165	NME	0	-0.009	0.017	29.133	0.014	0.014	0.000	0.000	0.000	0.000
125	A	176	ACE	0	0.025	-0.001	15.805	0.027	0.027	0.000	0.000	0.000	0.000
126	A	177	GLY	0	-0.038	-0.017	14.143	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	178	THR	0	0.021	-0.013	12.309	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	179	GLN	0	0.035	0.061	12.846	0.257	0.257	0.000	0.000	0.000	0.000
129	A	180	VAL	0	0.004	0.007	12.355	0.145	0.145	0.000	0.000	0.000	0.000
130	A	181	VAL	0	0.004	0.015	11.791	-0.312	-0.312	0.000	0.000	0.000	0.000
131	A	182	ALA	0	-0.006	-0.002	10.627	0.272	0.272	0.000	0.000	0.000	0.000
132	A	183	PHE	0	-0.011	-0.012	12.416	-0.204	-0.204	0.000	0.000	0.000	0.000
133	A	184	SER	0	0.017	-0.003	13.035	0.160	0.160	0.000	0.000	0.000	0.000
134	A	185	PRO	0	0.003	0.003	14.469	0.091	0.091	0.000	0.000	0.000	0.000
135	A	186	LYS	1	0.861	0.924	13.926	1.199	1.199	0.000	0.000	0.000	0.000
136	A	187	SER	0	-0.018	-0.028	15.354	0.074	0.074	0.000	0.000	0.000	0.000
137	A	188	ASP	-1	-0.745	-0.838	18.031	-0.648	-0.648	0.000	0.000	0.000	0.000
138	A	189	ALA	0	0.036	0.029	15.494	0.029	0.029	0.000	0.000	0.000	0.000
139	A	190	GLY	0	-0.036	-0.038	13.995	-0.105	-0.105	0.000	0.000	0.000	0.000
140	A	191	TYR	0	-0.073	-0.068	8.626	0.125	0.125	0.000	0.000	0.000	0.000
141	A	192	VAL	0	0.025	0.023	6.135	-0.648	-0.648	0.000	0.000	0.000	0.000
142	A	193	LEU	0	-0.021	0.002	7.774	0.831	0.831	0.000	0.000	0.000	0.000
143	A	194	TYR	0	-0.021	-0.030	5.869	-1.169	-1.169	0.000	0.000	0.000	0.000
144	A	195	GLY	0	0.064	0.023	8.873	0.341	0.341	0.000	0.000	0.000	0.000
145	A	196	GLU	-1	-0.933	-0.996	10.740	-0.214	-0.214	0.000	0.000	0.000	0.000
146	A	197	ASP	-1	-0.944	-0.953	6.836	-1.243	-1.243	0.000	0.000	0.000	0.000
147	A	198	ALA	0	-0.001	0.014	7.466	0.348	0.348	0.000	0.000	0.000	0.000
148	A	199	THR	0	0.029	0.015	8.045	0.080	0.080	0.000	0.000	0.000	0.000
149	A	200	VAL	0	0.012	-0.016	9.960	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	201	ASP	-1	-0.880	-0.896	9.417	1.197	1.197	0.000	0.000	0.000	0.000
151	A	202	ASP	-1	-0.781	-0.870	5.200	2.132	2.242	-0.001	-0.002	-0.106	0.000
152	A	203	TYR	0	0.012	0.000	7.344	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	204	THR	0	-0.039	-0.028	10.008	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	205	LYS	1	0.931	0.981	6.785	-3.224	-3.224	0.000	0.000	0.000	0.000
155	A	206	ASP	-1	-0.661	-0.808	5.353	0.112	0.112	0.000	0.000	0.000	0.000
156	A	207	LEU	0	-0.023	0.002	7.986	-0.495	-0.495	0.000	0.000	0.000	0.000
157	A	208	PRO	0	0.012	0.014	10.698	-0.162	-0.162	0.000	0.000	0.000	0.000
158	A	209	LYS	1	0.871	0.943	6.192	-0.656	-0.656	0.000	0.000	0.000	0.000
159	A	210	LEU	0	0.035	0.019	8.097	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	211	ILE	0	-0.030	-0.016	10.653	0.043	0.043	0.000	0.000	0.000	0.000
161	A	212	LYS	1	0.911	0.964	12.455	0.506	0.506	0.000	0.000	0.000	0.000
162	A	213	GLY	0	0.022	0.019	12.098	0.049	0.049	0.000	0.000	0.000	0.000
163	A	214	GLU	-1	-0.980	-0.983	9.187	-1.001	-1.001	0.000	0.000	0.000	0.000
164	A	215	ASN	0	0.015	0.008	5.125	0.232	0.232	0.000	0.000	0.000	0.000
165	A	216	PRO	-1	-0.804	-0.851	1.981	-15.860	-15.356	5.950	-3.139	-3.314	-0.042
166	A	2001	HOH	0	-0.041	-0.043	2.867	-2.974	-2.028	0.174	-0.520	-0.600	-0.004
167	A	2002	HOH	0	-0.016	-0.029	6.441	0.239	0.239	0.000	0.000	0.000	0.000
168	A	2003	HOH	0	0.003	0.013	7.046	0.143	0.143	0.000	0.000	0.000	0.000
169	A	2004	HOH	0	0.034	0.023	3.721	-0.762	-0.631	0.001	-0.035	-0.097	0.000
170	A	2005	HOH	0	-0.015	-0.032	20.651	0.021	0.021	0.000	0.000	0.000	0.000
171	A	2006	HOH	0	0.005	0.009	20.083	0.018	0.018	0.000	0.000	0.000	0.000
172	A	2007	HOH	0	-0.021	-0.010	19.999	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	2009	HOH	0	0.004	-0.011	19.942	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	2010	HOH	0	0.002	0.000	18.635	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	2011	HOH	0	-0.024	-0.011	22.747	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	2013	HOH	0	0.060	0.044	30.519	0.009	0.009	0.000	0.000	0.000	0.000
177	A	2015	HOH	0	-0.048	-0.039	29.868	0.006	0.006	0.000	0.000	0.000	0.000
178	A	2016	HOH	0	-0.029	-0.022	27.516	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	2017	HOH	0	0.002	0.002	32.392	0.008	0.008	0.000	0.000	0.000	0.000
180	A	2018	HOH	0	-0.026	-0.033	35.460	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	2019	HOH	0	0.010	0.006	33.892	0.002	0.002	0.000	0.000	0.000	0.000
182	A	2020	HOH	0	-0.019	-0.019	30.590	0.007	0.007	0.000	0.000	0.000	0.000
183	A	2023	HOH	0	-0.047	-0.038	32.888	0.000	0.000	0.000	0.000	0.000	0.000
184	A	2024	HOH	0	0.048	0.015	29.486	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	2025	HOH	0	-0.025	-0.024	36.391	0.001	0.001	0.000	0.000	0.000	0.000
186	A	2026	HOH	0	0.003	-0.002	34.235	0.004	0.004	0.000	0.000	0.000	0.000
187	A	2027	HOH	0	0.021	0.017	40.200	0.001	0.001	0.000	0.000	0.000	0.000
188	A	2030	HOH	0	0.028	0.019	38.092	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2031	HOH	0	0.028	0.025	31.983	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	2032	HOH	0	-0.022	-0.033	26.695	0.006	0.006	0.000	0.000	0.000	0.000
191	A	2033	HOH	0	-0.072	-0.063	29.533	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	2035	HOH	0	0.013	-0.004	26.682	0.001	0.001	0.000	0.000	0.000	0.000
193	A	2039	HOH	0	-0.036	-0.025	20.547	0.008	0.008	0.000	0.000	0.000	0.000
194	A	2040	HOH	0	-0.050	-0.028	20.792	0.020	0.020	0.000	0.000	0.000	0.000
195	A	2041	HOH	0	-0.029	-0.036	21.901	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	2042	HOH	0	0.016	-0.001	18.371	0.005	0.005	0.000	0.000	0.000	0.000
197	A	2043	HOH	0	-0.011	-0.014	17.353	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	2044	HOH	0	-0.067	-0.050	20.471	0.002	0.002	0.000	0.000	0.000	0.000
199	A	2046	HOH	0	-0.014	-0.023	30.484	0.005	0.005	0.000	0.000	0.000	0.000
200	A	2047	HOH	0	-0.045	-0.031	26.177	0.008	0.008	0.000	0.000	0.000	0.000
201	A	2048	HOH	0	0.001	-0.007	31.357	0.002	0.002	0.000	0.000	0.000	0.000
202	A	2056	HOH	0	0.009	-0.011	14.752	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	2057	HOH	0	0.000	-0.007	16.718	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	2058	HOH	0	-0.053	-0.036	22.108	0.009	0.009	0.000	0.000	0.000	0.000
205	A	2059	HOH	0	0.020	0.015	13.444	0.058	0.058	0.000	0.000	0.000	0.000
206	A	2061	HOH	0	-0.010	-0.007	12.074	0.050	0.050	0.000	0.000	0.000	0.000
207	A	2062	HOH	0	0.011	-0.001	12.289	0.039	0.039	0.000	0.000	0.000	0.000
208	A	2063	HOH	0	-0.041	-0.028	13.608	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	2064	HOH	0	-0.047	-0.039	22.667	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	2067	HOH	0	-0.021	-0.013	26.908	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2068	HOH	0	-0.039	-0.022	24.067	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	2069	HOH	0	-0.073	-0.062	14.010	0.011	0.011	0.000	0.000	0.000	0.000
213	A	2071	HOH	0	-0.026	-0.023	22.595	0.008	0.008	0.000	0.000	0.000	0.000
214	A	2072	HOH	0	-0.030	-0.018	24.265	0.009	0.009	0.000	0.000	0.000	0.000
215	A	2073	HOH	0	-0.022	-0.018	25.401	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	2074	HOH	0	0.004	0.014	25.607	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	2075	HOH	0	-0.016	-0.014	22.549	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	2076	HOH	0	0.011	0.002	29.431	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2078	HOH	0	0.029	0.025	24.963	0.004	0.004	0.000	0.000	0.000	0.000
220	A	2079	HOH	0	0.003	-0.009	33.232	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	2080	HOH	0	-0.044	-0.037	33.650	0.005	0.005	0.000	0.000	0.000	0.000
222	A	2081	HOH	0	-0.029	-0.031	35.352	0.002	0.002	0.000	0.000	0.000	0.000
223	A	2082	HOH	0	-0.027	-0.030	34.388	0.004	0.004	0.000	0.000	0.000	0.000
224	A	2083	HOH	0	-0.062	-0.045	35.145	0.006	0.006	0.000	0.000	0.000	0.000
225	A	2084	HOH	0	-0.061	-0.043	32.716	0.006	0.006	0.000	0.000	0.000	0.000
226	A	2085	HOH	0	-0.062	-0.048	28.896	0.001	0.001	0.000	0.000	0.000	0.000
227	A	2087	HOH	0	-0.036	-0.023	27.746	0.009	0.009	0.000	0.000	0.000	0.000
228	A	2088	HOH	0	-0.008	-0.007	26.598	0.008	0.008	0.000	0.000	0.000	0.000
229	A	2089	HOH	0	0.024	0.007	33.875	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	2090	HOH	0	0.007	0.013	34.707	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	2091	HOH	0	0.020	0.016	34.677	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	2092	HOH	0	-0.030	-0.025	29.906	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	2093	HOH	0	-0.031	-0.022	28.368	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	2094	HOH	0	0.014	0.007	33.636	0.000	0.000	0.000	0.000	0.000	0.000
235	A	2095	HOH	0	-0.041	-0.037	23.037	0.019	0.019	0.000	0.000	0.000	0.000
236	A	2096	HOH	0	-0.039	-0.026	25.752	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	2099	HOH	0	-0.018	-0.001	20.265	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	2100	HOH	0	0.009	0.014	14.311	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	2101	HOH	0	-0.002	-0.020	17.674	0.028	0.028	0.000	0.000	0.000	0.000
240	A	2102	HOH	0	-0.002	0.007	14.987	0.024	0.024	0.000	0.000	0.000	0.000
241	A	2103	HOH	0	0.005	0.000	12.405	0.057	0.057	0.000	0.000	0.000	0.000
242	A	2104	HOH	0	0.021	0.021	16.923	0.006	0.006	0.000	0.000	0.000	0.000
243	A	2105	HOH	0	-0.038	-0.031	12.860	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	2106	HOH	0	0.002	0.008	12.518	0.106	0.106	0.000	0.000	0.000	0.000
245	A	2107	HOH	0	0.022	0.011	12.838	0.025	0.025	0.000	0.000	0.000	0.000
246	A	2108	HOH	0	-0.009	-0.009	11.969	0.121	0.121	0.000	0.000	0.000	0.000
247	A	2109	HOH	0	0.034	0.034	13.221	0.094	0.094	0.000	0.000	0.000	0.000
248	A	2110	HOH	0	-0.047	-0.039	22.698	0.022	0.022	0.000	0.000	0.000	0.000
249	A	2111	HOH	0	-0.006	-0.015	11.547	0.012	0.012	0.000	0.000	0.000	0.000
250	A	2112	HOH	0	-0.059	-0.048	5.726	0.391	0.391	0.000	0.000	0.000	0.000
251	A	2113	HOH	0	-0.062	-0.059	9.766	0.003	0.003	0.000	0.000	0.000	0.000
252	A	2115	HOH	0	-0.005	0.000	12.555	0.071	0.071	0.000	0.000	0.000	0.000
253	A	2116	HOH	0	-0.016	-0.020	14.700	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	2117	HOH	0	-0.042	-0.032	10.376	0.073	0.073	0.000	0.000	0.000	0.000
255	A	2118	HOH	0	-0.023	-0.011	4.386	1.568	1.657	0.000	-0.019	-0.070	0.000
256	A	2119	HOH	0	-0.050	-0.065	4.427	0.215	0.244	-0.001	-0.002	-0.026	0.000
257	A	2120	HOH	0	-0.008	-0.020	8.957	0.243	0.243	0.000	0.000	0.000	0.000
258	A	2121	HOH	0	0.000	0.009	9.189	-0.132	-0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:GLN)