FMO DATABASE

FMODB ID: PZV8N

Calculation Name: 2I3F-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3F

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-06-07

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	347
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3112715.22737
FMO2-HF: Nuclear repulsion	3019647.606971
FMO2-HF: Total energy	-93067.620399
FMO2-MP2: Total energy	-93338.366352

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:10:ACE)

Summations of interaction energy for fragment #1(A:10: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.
1.594	2.69	1.457	-1.324	-1.227	-0.004

Interaction energy analysis for fragmet #1(A:10:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

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	12	PHE	0	0.032	0.007	3.799	1.397	2.257	-0.013	-0.339	-0.507	-0.001
4	A	13	GLY	0	0.014	0.002	5.843	0.330	0.330	0.000	0.000	0.000	0.000
5	A	14	ILE	0	0.026	0.018	7.700	0.260	0.260	0.000	0.000	0.000	0.000
6	A	15	ILE	0	-0.020	0.000	9.559	0.181	0.181	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.005	-0.004	11.552	0.085	0.085	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.011	0.019	11.408	0.055	0.055	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.025	0.005	11.686	0.073	0.073	0.000	0.000	0.000	0.000
10	A	19	TRP	0	0.013	0.000	14.927	0.061	0.061	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.971	1.017	17.264	0.235	0.235	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.034	-0.025	17.103	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	22	VAL	0	-0.054	-0.007	19.541	0.023	0.023	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.039	-0.016	22.098	0.008	0.008	0.000	0.000	0.000	0.000
15	A	24	VAL	0	0.009	0.005	25.166	0.007	0.007	0.000	0.000	0.000	0.000
16	A	25	LYS	1	0.916	0.942	28.184	0.109	0.109	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.841	-0.913	31.108	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	27	ASP	-1	-0.930	-0.984	34.345	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.024	0.029	32.351	0.003	0.003	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.894	0.955	31.507	0.056	0.056	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.005	-0.010	25.312	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	31	PRO	0	0.022	0.021	24.701	0.007	0.007	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.022	-0.001	24.735	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.756	-0.874	22.841	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	34	PRO	0	0.019	0.011	20.287	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.061	0.031	19.479	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	36	LEU	0	0.024	0.013	19.780	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	37	THR	0	0.007	0.028	15.532	0.003	0.003	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.023	0.018	15.254	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.011	-0.003	15.322	0.001	0.001	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.947	0.990	12.600	0.106	0.106	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.779	-0.865	9.434	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.001	0.008	11.551	0.026	0.026	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.055	-0.034	13.113	0.048	0.048	0.000	0.000	0.000	0.000
35	A	44	ARG	1	0.876	0.939	4.167	0.905	0.958	-0.001	-0.009	-0.043	0.000
36	A	45	VAL	0	0.001	0.003	10.266	0.107	0.107	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.016	-0.007	12.317	0.040	0.040	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.842	-0.921	10.859	0.278	0.278	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.023	0.005	9.885	0.066	0.066	0.000	0.000	0.000	0.000
40	A	49	PHE	0	-0.033	-0.015	11.582	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.039	0.038	15.060	0.003	0.003	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.003	-0.018	16.242	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.028	0.015	19.479	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	53	PHE	0	0.007	0.000	17.339	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.932	0.977	20.250	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.000	-0.007	21.568	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.057	0.027	19.824	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.928	0.977	15.360	-0.145	-0.145	0.000	0.000	0.000	0.000
49	A	58	ASN	0	-0.014	-0.024	19.234	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.786	-0.836	21.978	0.016	0.016	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.022	0.004	17.782	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.005	0.006	18.311	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	62	GLY	0	-0.009	-0.002	19.911	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	63	ASN	0	0.093	0.025	23.534	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	64	ILE	0	0.045	0.032	18.173	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.880	0.948	22.256	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.862	0.903	23.634	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	67	LEU	0	0.041	0.043	24.705	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	68	TYR	0	-0.044	-0.023	20.211	0.002	0.002	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.850	0.923	25.980	0.008	0.008	0.000	0.000	0.000	0.000
61	A	70	ALA	0	-0.017	0.001	28.893	0.000	0.000	0.000	0.000	0.000	0.000
62	A	71	ASN	0	0.042	0.019	28.345	0.005	0.005	0.000	0.000	0.000	0.000
63	A	72	GLN	0	-0.050	-0.017	28.622	0.000	0.000	0.000	0.000	0.000	0.000
64	A	73	THR	0	-0.048	-0.032	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	74	VAL	0	-0.001	0.008	33.646	0.000	0.000	0.000	0.000	0.000	0.000
66	A	75	HIS	0	-0.010	0.016	31.516	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.001	0.021	31.464	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.902	-0.950	29.990	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.043	-0.049	28.862	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.005	-0.013	25.533	0.006	0.006	0.000	0.000	0.000	0.000
71	A	80	GLN	0	0.022	0.002	29.616	0.002	0.002	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.830	-0.889	33.037	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.028	0.022	29.804	0.004	0.004	0.000	0.000	0.000	0.000
74	A	83	ILE	0	-0.033	-0.011	31.160	0.004	0.004	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.019	-0.019	34.680	0.004	0.004	0.000	0.000	0.000	0.000
76	A	85	ALA	0	-0.014	0.002	36.660	0.003	0.003	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.785	-0.869	34.310	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	87	ASN	0	-0.050	-0.019	38.261	0.002	0.002	0.000	0.000	0.000	0.000
79	A	88	SER	0	0.053	0.018	38.998	0.003	0.003	0.000	0.000	0.000	0.000
80	A	89	PRO	0	0.041	0.025	37.956	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.901	-0.937	37.121	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	91	GLY	0	-0.014	0.009	36.521	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.038	-0.037	32.490	0.001	0.001	0.000	0.000	0.000	0.000
84	A	93	ALA	0	0.046	0.001	30.297	0.001	0.001	0.000	0.000	0.000	0.000
85	A	94	THR	0	-0.007	0.006	30.541	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	95	VAL	0	0.010	0.020	31.646	0.000	0.000	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.057	-0.033	27.301	0.002	0.002	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.009	-0.002	26.371	0.000	0.000	0.000	0.000	0.000	0.000
89	A	98	LEU	0	0.023	0.035	27.948	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	99	TRP	0	-0.032	-0.039	27.305	0.002	0.002	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.037	0.002	20.916	0.005	0.005	0.000	0.000	0.000	0.000
92	A	101	LYS	1	0.820	0.897	23.834	0.020	0.020	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.860	0.908	25.543	0.004	0.004	0.000	0.000	0.000	0.000
94	A	103	ALA	0	-0.043	-0.025	22.022	0.004	0.004	0.000	0.000	0.000	0.000
95	A	104	PHE	0	0.012	-0.008	18.807	0.003	0.003	0.000	0.000	0.000	0.000
96	A	105	GLN	0	-0.008	0.004	21.969	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	PHE	0	-0.028	-0.014	20.973	0.003	0.003	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.013	-0.018	16.967	0.007	0.007	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.049	0.024	19.533	0.001	0.001	0.000	0.000	0.000	0.000
100	A	109	SER	0	-0.027	-0.026	21.064	0.004	0.004	0.000	0.000	0.000	0.000
101	A	110	PHE	0	-0.018	-0.026	16.715	0.003	0.003	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.013	-0.006	15.145	0.009	0.009	0.000	0.000	0.000	0.000
103	A	112	ARG	1	0.910	0.951	18.704	0.016	0.016	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.831	0.902	21.583	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.029	-0.009	16.159	0.005	0.005	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.006	-0.007	16.731	0.010	0.010	0.000	0.000	0.000	0.000
107	A	116	VAL	0	0.010	0.029	19.652	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.077	-0.031	23.363	0.004	0.004	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.810	-0.895	23.314	0.028	0.028	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.829	0.914	25.106	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	120	SER	0	0.040	0.017	23.531	0.005	0.005	0.000	0.000	0.000	0.000
112	A	121	LEU	0	0.047	0.019	17.111	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.891	-0.953	21.328	0.079	0.079	0.000	0.000	0.000	0.000
114	A	123	GLN	0	0.014	0.024	23.958	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	124	CYS	0	-0.054	-0.012	22.090	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	125	VAL	0	0.024	0.000	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	126	THR	0	-0.008	0.019	23.510	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.797	-0.876	27.161	0.016	0.016	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.004	0.017	24.088	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.008	-0.023	25.981	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	130	ASN	0	0.004	-0.006	27.299	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	131	CYS	0	-0.070	0.004	28.260	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	132	THR	0	0.039	-0.012	26.336	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.049	0.006	24.888	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	ARG	1	0.878	0.955	29.151	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	135	PRO	0	-0.012	0.001	31.584	0.002	0.002	0.000	0.000	0.000	0.000
127	A	136	CYS	0	-0.014	0.017	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	137	HIS	0	-0.024	0.013	27.533	0.003	0.003	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.080	0.031	33.251	0.000	0.000	0.000	0.000	0.000	0.000
130	A	139	ALA	0	0.040	0.004	34.958	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	VAL	0	0.018	0.013	35.209	0.003	0.003	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.071	0.033	30.150	0.005	0.005	0.000	0.000	0.000	0.000
133	A	142	GLN	0	0.011	0.030	30.767	0.007	0.007	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.900	0.950	31.137	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	144	VAL	0	-0.009	0.011	27.836	0.006	0.006	0.000	0.000	0.000	0.000
136	A	145	PHE	0	0.021	0.023	23.705	0.010	0.010	0.000	0.000	0.000	0.000
137	A	146	TRP	0	0.015	-0.001	26.646	0.009	0.009	0.000	0.000	0.000	0.000
138	A	147	GLY	0	0.027	0.009	28.151	0.005	0.005	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.021	0.015	24.419	0.009	0.009	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.017	-0.013	23.235	0.013	0.013	0.000	0.000	0.000	0.000
141	A	150	LYS	1	0.934	0.970	24.277	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	151	LEU	0	-0.071	-0.018	21.727	0.005	0.005	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.003	0.004	20.207	0.022	0.022	0.000	0.000	0.000	0.000
144	A	153	PRO	0	-0.044	-0.002	15.867	0.005	0.005	0.000	0.000	0.000	0.000
145	A	154	SER	0	0.042	0.016	17.865	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.857	0.907	16.706	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.782	-0.865	15.135	0.149	0.149	0.000	0.000	0.000	0.000
148	A	157	ARG	1	0.877	0.934	13.354	-0.258	-0.258	0.000	0.000	0.000	0.000
149	A	158	PHE	0	0.006	-0.006	12.018	0.091	0.091	0.000	0.000	0.000	0.000
150	A	159	TYR	0	0.110	0.041	10.910	0.044	0.044	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.961	0.972	9.084	-0.289	-0.289	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.783	0.907	7.630	-0.253	-0.253	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.028	0.022	6.394	0.278	0.278	0.000	0.000	0.000	0.000
154	A	163	HIS	0	0.060	0.007	4.621	0.350	0.399	-0.001	-0.018	-0.030	0.000
155	A	164	PRO	0	0.020	0.018	4.309	-0.197	-0.144	-0.001	-0.008	-0.044	0.000
156	A	165	ASP	-1	-0.781	-0.856	7.569	-0.108	-0.108	0.000	0.000	0.000	0.000
157	A	166	LEU	0	0.008	-0.025	9.903	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	167	ASN	0	0.040	0.030	12.319	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.009	0.021	8.113	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.030	-0.002	9.285	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.812	0.886	10.200	0.004	0.004	0.000	0.000	0.000	0.000
162	A	171	ALA	0	0.045	0.029	13.469	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.809	0.879	9.454	0.507	0.507	0.000	0.000	0.000	0.000
164	A	173	ILE	0	-0.022	-0.005	11.979	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.813	-0.896	13.778	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.754	-0.875	14.517	-0.339	-0.339	0.000	0.000	0.000	0.000
167	A	176	PHE	0	-0.010	-0.016	13.464	0.007	0.007	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.022	-0.006	15.523	0.018	0.018	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.036	0.049	18.689	0.013	0.013	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.827	-0.914	17.587	-0.198	-0.198	0.000	0.000	0.000	0.000
171	A	180	LEU	0	-0.047	-0.011	18.547	0.009	0.009	0.000	0.000	0.000	0.000
172	A	181	HIS	1	0.785	0.902	20.271	0.090	0.090	0.000	0.000	0.000	0.000
173	A	182	ASP	-1	-0.767	-0.889	23.577	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	183	PRO	0	0.006	0.000	22.300	0.011	0.011	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.019	0.000	22.770	0.011	0.011	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.025	-0.011	25.286	0.012	0.012	0.000	0.000	0.000	0.000
177	A	186	CYS	0	-0.055	0.007	28.285	0.008	0.008	0.000	0.000	0.000	0.000
178	A	187	ILE	0	0.045	0.013	25.550	0.006	0.006	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.020	-0.009	28.337	0.006	0.006	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.016	0.011	30.897	0.003	0.003	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.022	0.002	32.479	0.004	0.004	0.000	0.000	0.000	0.000
182	A	191	PHE	0	0.017	-0.008	31.112	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	PHE	0	-0.012	-0.002	34.202	0.003	0.003	0.000	0.000	0.000	0.000
184	A	193	GLN	0	-0.011	0.009	37.308	0.001	0.001	0.000	0.000	0.000	0.000
185	A	194	ARG	1	0.836	0.910	36.556	0.029	0.029	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.810	-0.831	39.319	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.006	0.015	35.225	0.002	0.002	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.681	-0.788	32.452	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	198	ASP	-1	-0.716	-0.769	36.004	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	199	GLN	0	-0.034	-0.022	35.040	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	CYS	0	-0.050	0.005	30.068	0.003	0.003	0.000	0.000	0.000	0.000
192	A	201	TRP	0	0.011	0.013	32.818	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	202	GLY	0	0.041	0.027	29.086	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.736	-0.835	26.539	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.739	-0.797	28.953	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.040	0.000	28.047	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	206	TYR	0	-0.025	-0.037	21.437	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.006	-0.028	26.876	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.825	0.914	29.081	0.028	0.028	0.000	0.000	0.000	0.000
200	A	209	LYS	1	1.000	0.988	29.790	0.053	0.053	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.784	-0.852	28.612	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	211	SER	0	0.028	-0.001	24.226	0.006	0.006	0.000	0.000	0.000	0.000
203	A	212	SER	0	0.034	0.000	24.192	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	213	GLU	-1	-0.969	-0.982	25.642	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	214	TRP	0	-0.032	-0.038	19.837	0.012	0.012	0.000	0.000	0.000	0.000
206	A	215	LEU	0	0.015	0.023	21.086	0.007	0.007	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.892	0.961	25.106	0.067	0.067	0.000	0.000	0.000	0.000
208	A	217	NME	0	0.041	0.034	28.588	0.003	0.003	0.000	0.000	0.000	0.000
209	A	225	HOH	0	0.004	-0.010	32.022	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	226	HOH	0	0.002	0.008	32.746	0.000	0.000	0.000	0.000	0.000	0.000
211	A	227	HOH	0	-0.025	-0.017	22.930	0.002	0.002	0.000	0.000	0.000	0.000
212	A	228	HOH	0	-0.030	-0.023	40.442	0.000	0.000	0.000	0.000	0.000	0.000
213	A	229	HOH	0	-0.012	0.000	23.614	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	230	HOH	0	-0.021	-0.008	25.624	0.001	0.001	0.000	0.000	0.000	0.000
215	A	231	HOH	0	-0.003	-0.002	24.607	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	232	HOH	0	-0.060	-0.034	14.895	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	233	HOH	0	0.025	0.021	23.105	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	HOH	0	0.005	0.004	20.475	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	235	HOH	0	-0.024	-0.022	18.296	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	237	HOH	0	-0.036	-0.026	19.384	0.004	0.004	0.000	0.000	0.000	0.000
221	A	238	HOH	0	-0.034	-0.023	36.549	0.001	0.001	0.000	0.000	0.000	0.000
222	A	239	HOH	0	-0.011	-0.019	32.604	0.000	0.000	0.000	0.000	0.000	0.000
223	A	240	HOH	0	-0.008	-0.004	27.690	0.000	0.000	0.000	0.000	0.000	0.000
224	A	241	HOH	0	-0.029	-0.016	17.794	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	242	HOH	0	0.003	-0.003	36.693	0.001	0.001	0.000	0.000	0.000	0.000
226	A	243	HOH	0	-0.048	-0.049	16.606	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	244	HOH	0	0.008	-0.012	26.350	0.002	0.002	0.000	0.000	0.000	0.000
228	A	245	HOH	0	-0.033	-0.046	18.278	0.001	0.001	0.000	0.000	0.000	0.000
229	A	246	HOH	0	0.012	0.012	26.730	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	247	HOH	0	-0.043	-0.037	27.327	0.003	0.003	0.000	0.000	0.000	0.000
231	A	248	HOH	0	0.062	0.037	21.184	0.001	0.001	0.000	0.000	0.000	0.000
232	A	249	HOH	0	0.003	0.001	11.417	0.000	0.000	0.000	0.000	0.000	0.000
233	A	250	HOH	0	-0.059	-0.049	12.484	0.012	0.012	0.000	0.000	0.000	0.000
234	A	251	HOH	0	-0.003	-0.008	15.206	0.011	0.011	0.000	0.000	0.000	0.000
235	A	252	HOH	0	0.024	0.011	38.201	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	253	HOH	0	-0.019	-0.015	32.956	0.000	0.000	0.000	0.000	0.000	0.000
237	A	254	HOH	0	-0.004	-0.011	30.201	0.000	0.000	0.000	0.000	0.000	0.000
238	A	255	HOH	0	-0.008	-0.017	38.595	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	256	HOH	0	0.028	0.018	12.649	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	258	HOH	0	0.034	0.022	22.423	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	259	HOH	0	-0.004	-0.005	32.261	0.000	0.000	0.000	0.000	0.000	0.000
242	A	260	HOH	0	0.030	0.030	22.841	0.005	0.005	0.000	0.000	0.000	0.000
243	A	261	HOH	0	-0.035	-0.030	32.443	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	HOH	0	-0.014	-0.016	10.592	0.015	0.015	0.000	0.000	0.000	0.000
245	A	263	HOH	0	-0.023	-0.015	18.499	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	264	HOH	0	-0.056	-0.038	18.066	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	265	HOH	0	-0.043	-0.039	20.634	0.000	0.000	0.000	0.000	0.000	0.000
248	A	266	HOH	0	0.003	-0.005	31.431	0.001	0.001	0.000	0.000	0.000	0.000
249	A	267	HOH	0	-0.001	0.001	36.961	0.001	0.001	0.000	0.000	0.000	0.000
250	A	268	HOH	0	-0.045	-0.024	17.733	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	269	HOH	0	-0.025	-0.014	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	270	HOH	0	-0.026	-0.018	37.385	0.001	0.001	0.000	0.000	0.000	0.000
253	A	271	HOH	0	-0.010	-0.013	32.691	0.000	0.000	0.000	0.000	0.000	0.000
254	A	272	HOH	0	-0.026	-0.018	10.540	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	273	HOH	0	-0.066	-0.053	27.195	0.000	0.000	0.000	0.000	0.000	0.000
256	A	278	HOH	0	-0.001	-0.008	33.634	0.001	0.001	0.000	0.000	0.000	0.000
257	A	280	HOH	0	-0.025	-0.013	25.066	0.003	0.003	0.000	0.000	0.000	0.000
258	A	281	HOH	0	-0.026	-0.033	17.567	0.001	0.001	0.000	0.000	0.000	0.000
259	A	282	HOH	0	0.026	0.018	36.162	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	HOH	0	0.018	0.020	21.379	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	285	HOH	0	0.006	0.011	19.170	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	286	HOH	0	-0.004	0.001	36.463	0.000	0.000	0.000	0.000	0.000	0.000
263	A	287	HOH	0	0.034	0.024	33.861	0.000	0.000	0.000	0.000	0.000	0.000
264	A	288	HOH	0	0.000	-0.022	27.908	0.002	0.002	0.000	0.000	0.000	0.000
265	A	289	HOH	0	-0.054	-0.043	46.303	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	HOH	0	-0.074	-0.059	43.686	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	HOH	0	-0.067	-0.048	33.890	0.001	0.001	0.000	0.000	0.000	0.000
268	A	292	HOH	0	-0.026	-0.021	33.764	0.001	0.001	0.000	0.000	0.000	0.000
269	A	293	HOH	0	-0.032	-0.025	22.899	0.003	0.003	0.000	0.000	0.000	0.000
270	A	294	HOH	0	-0.025	-0.022	29.013	0.002	0.002	0.000	0.000	0.000	0.000
271	A	295	HOH	0	0.025	0.013	39.119	0.001	0.001	0.000	0.000	0.000	0.000
272	A	297	HOH	0	0.033	0.023	36.298	0.000	0.000	0.000	0.000	0.000	0.000
273	A	298	HOH	0	-0.009	-0.012	19.510	0.005	0.005	0.000	0.000	0.000	0.000
274	A	302	HOH	0	-0.060	-0.057	35.485	0.000	0.000	0.000	0.000	0.000	0.000
275	A	304	HOH	0	0.006	-0.003	19.130	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	305	HOH	0	-0.039	-0.027	17.324	0.008	0.008	0.000	0.000	0.000	0.000
277	A	306	HOH	0	0.038	0.023	34.419	0.001	0.001	0.000	0.000	0.000	0.000
278	A	307	HOH	0	-0.054	-0.050	41.316	0.000	0.000	0.000	0.000	0.000	0.000
279	A	308	HOH	0	0.037	0.035	26.229	0.003	0.003	0.000	0.000	0.000	0.000
280	A	309	HOH	0	-0.028	-0.022	21.539	0.004	0.004	0.000	0.000	0.000	0.000
281	A	312	HOH	0	0.007	0.001	33.886	0.000	0.000	0.000	0.000	0.000	0.000
282	A	313	HOH	0	-0.031	-0.023	22.643	0.004	0.004	0.000	0.000	0.000	0.000
283	A	314	HOH	0	0.004	0.006	31.916	0.002	0.002	0.000	0.000	0.000	0.000
284	A	317	HOH	0	-0.012	-0.012	24.920	0.003	0.003	0.000	0.000	0.000	0.000
285	A	318	HOH	0	-0.033	-0.031	34.159	0.000	0.000	0.000	0.000	0.000	0.000
286	A	319	HOH	0	-0.057	-0.035	41.270	0.000	0.000	0.000	0.000	0.000	0.000
287	A	320	HOH	0	-0.002	-0.019	25.869	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	321	HOH	0	-0.008	-0.002	2.223	-1.387	-1.306	1.473	-0.950	-0.603	-0.003
289	A	322	HOH	0	-0.003	-0.020	23.764	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	323	HOH	0	0.004	0.003	36.214	0.000	0.000	0.000	0.000	0.000	0.000
291	A	324	HOH	0	-0.023	-0.024	29.564	0.001	0.001	0.000	0.000	0.000	0.000
292	A	328	HOH	0	0.025	0.022	32.743	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	329	HOH	0	0.003	-0.006	19.503	0.008	0.008	0.000	0.000	0.000	0.000
294	A	332	HOH	0	-0.040	-0.029	22.885	0.000	0.000	0.000	0.000	0.000	0.000
295	A	335	HOH	0	-0.028	-0.023	8.237	0.069	0.069	0.000	0.000	0.000	0.000
296	A	337	HOH	0	0.005	0.003	12.859	0.003	0.003	0.000	0.000	0.000	0.000
297	A	338	HOH	0	-0.005	0.002	17.562	0.005	0.005	0.000	0.000	0.000	0.000
298	A	339	HOH	0	-0.012	0.001	14.719	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	340	HOH	0	0.028	0.027	26.758	0.003	0.003	0.000	0.000	0.000	0.000
300	A	342	HOH	0	0.037	0.020	33.787	0.001	0.001	0.000	0.000	0.000	0.000
301	A	343	HOH	0	-0.054	-0.034	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	344	HOH	0	-0.041	-0.036	40.790	0.000	0.000	0.000	0.000	0.000	0.000
303	A	346	HOH	0	-0.016	-0.016	41.570	0.000	0.000	0.000	0.000	0.000	0.000
304	A	354	HOH	0	-0.050	-0.040	36.761	0.000	0.000	0.000	0.000	0.000	0.000
305	A	355	HOH	0	0.025	0.017	39.395	0.001	0.001	0.000	0.000	0.000	0.000
306	A	356	HOH	0	-0.012	-0.013	34.727	0.001	0.001	0.000	0.000	0.000	0.000
307	A	359	HOH	0	-0.043	-0.034	27.018	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	363	HOH	0	-0.045	-0.029	12.089	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	364	HOH	0	-0.030	-0.032	13.587	0.003	0.003	0.000	0.000	0.000	0.000
310	A	365	HOH	0	-0.016	-0.015	17.000	0.004	0.004	0.000	0.000	0.000	0.000
311	A	366	HOH	0	-0.033	-0.023	22.199	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	368	HOH	0	0.033	0.018	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	369	HOH	0	-0.034	-0.046	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	370	HOH	0	-0.013	-0.010	30.863	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	371	HOH	0	0.029	0.019	38.998	0.000	0.000	0.000	0.000	0.000	0.000
316	A	372	HOH	0	-0.026	-0.032	44.172	0.000	0.000	0.000	0.000	0.000	0.000
317	A	373	HOH	0	-0.010	-0.005	36.486	0.000	0.000	0.000	0.000	0.000	0.000
318	A	374	HOH	0	-0.033	-0.040	34.007	0.001	0.001	0.000	0.000	0.000	0.000
319	A	375	HOH	0	-0.026	-0.026	28.055	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	380	HOH	0	0.017	0.018	29.363	0.002	0.002	0.000	0.000	0.000	0.000
321	A	381	HOH	0	0.004	0.005	32.001	0.001	0.001	0.000	0.000	0.000	0.000
322	A	386	HOH	0	-0.011	-0.009	8.426	-0.077	-0.077	0.000	0.000	0.000	0.000
323	A	387	HOH	0	0.004	0.014	27.592	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	388	HOH	0	-0.028	-0.020	25.636	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	389	HOH	0	0.008	0.018	27.146	0.000	0.000	0.000	0.000	0.000	0.000
326	A	390	HOH	0	-0.029	-0.027	32.653	0.002	0.002	0.000	0.000	0.000	0.000
327	A	391	HOH	0	-0.032	-0.038	29.620	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	392	HOH	0	-0.037	-0.028	36.486	0.001	0.001	0.000	0.000	0.000	0.000
329	A	395	HOH	0	-0.080	-0.097	36.378	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	397	HOH	0	-0.015	-0.007	20.493	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	402	HOH	0	-0.055	-0.051	19.424	0.008	0.008	0.000	0.000	0.000	0.000
332	A	405	HOH	0	0.023	0.029	24.694	0.000	0.000	0.000	0.000	0.000	0.000
333	A	407	HOH	0	0.036	0.031	35.073	0.000	0.000	0.000	0.000	0.000	0.000
334	A	409	HOH	0	-0.030	-0.036	17.820	0.000	0.000	0.000	0.000	0.000	0.000
335	A	411	HOH	0	-0.060	-0.047	39.238	0.001	0.001	0.000	0.000	0.000	0.000
336	A	412	HOH	0	0.042	0.023	36.057	0.000	0.000	0.000	0.000	0.000	0.000
337	A	413	HOH	0	-0.048	-0.044	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	416	HOH	0	-0.038	-0.020	29.988	0.002	0.002	0.000	0.000	0.000	0.000
339	A	417	HOH	0	0.017	0.014	22.272	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	419	HOH	0	-0.046	-0.030	22.125	0.003	0.003	0.000	0.000	0.000	0.000
341	A	422	HOH	0	-0.032	-0.037	28.763	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	424	HOH	0	-0.036	-0.023	32.066	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	425	HOH	0	0.035	0.026	20.616	0.010	0.010	0.000	0.000	0.000	0.000
344	A	428	HOH	0	0.000	-0.008	28.355	0.001	0.001	0.000	0.000	0.000	0.000
345	B	315	HOH	0	-0.020	-0.023	24.608	0.004	0.004	0.000	0.000	0.000	0.000
346	B	361	HOH	0	0.005	0.001	33.080	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	367	HOH	0	0.003	0.003	27.531	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE)