FMO DATABASE

FMODB ID: XVKN1

Calculation Name: 1V8E-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V8E

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W25

Base Structure: X-ray

Registration Date: 2018-09-06

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	365
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3061179.945214
FMO2-HF: Nuclear repulsion	2969198.466961
FMO2-HF: Total energy	-91981.478253
FMO2-MP2: Total energy	-92252.240229

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:7:ACE)

Summations of interaction energy for fragment #1(A:7: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.
0.973	1.166	1.057	-0.511	-0.74	-0.001

Interaction energy analysis for fragmet #1(A:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.009

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	9	LEU	0	0.013	-0.002	3.874	0.449	0.877	-0.001	-0.239	-0.188	0.001
4	A	10	ARG	1	0.770	0.880	5.651	1.001	1.001	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.037	-0.031	8.261	0.146	0.146	0.000	0.000	0.000	0.000
6	A	12	GLY	0	0.053	0.016	11.888	0.056	0.056	0.000	0.000	0.000	0.000
7	A	13	HIS	0	-0.072	-0.044	15.106	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.840	0.920	17.836	0.178	0.178	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.008	0.008	18.608	0.025	0.025	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.017	0.003	17.790	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.015	0.016	19.237	0.023	0.023	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.034	-0.008	21.057	0.014	0.014	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.843	0.934	19.416	0.087	0.087	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.048	0.032	23.612	0.009	0.009	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.859	0.952	24.960	0.069	0.069	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.808	-0.881	24.067	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.038	-0.036	23.620	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.022	-0.010	24.998	0.008	0.008	0.000	0.000	0.000	0.000
19	A	25	LEU	0	0.005	-0.025	24.586	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.859	-0.926	24.120	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	27	SER	0	0.016	0.022	22.236	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.007	-0.015	19.685	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.891	0.939	19.121	0.081	0.081	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.021	-0.002	19.692	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.010	0.005	16.027	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.015	-0.002	14.831	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.830	-0.903	15.469	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	34	ALA	0	-0.062	-0.019	15.181	0.023	0.023	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.003	0.007	12.317	0.029	0.029	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.030	0.013	10.238	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.734	-0.835	6.569	-1.273	-1.273	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.052	0.004	9.945	0.034	0.034	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.055	-0.007	13.149	0.016	0.016	0.000	0.000	0.000	0.000
34	A	40	GLH	0	-0.015	-0.021	15.844	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.001	-0.005	17.824	0.027	0.027	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.745	-0.836	21.565	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.009	-0.012	24.617	0.011	0.011	0.000	0.000	0.000	0.000
38	A	44	TRP	0	-0.009	-0.007	27.568	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.062	-0.022	31.129	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.038	-0.006	33.699	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.785	0.883	36.767	0.052	0.052	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.801	-0.877	39.268	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.051	-0.013	36.488	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.002	0.016	33.316	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	51	PHE	0	0.000	-0.010	29.133	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.028	0.018	30.195	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.027	-0.016	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.824	0.891	28.050	0.090	0.090	0.000	0.000	0.000	0.000
49	A	55	HIS	0	0.068	0.022	26.465	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.881	-0.935	28.179	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.002	0.021	31.820	0.000	0.000	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.795	-0.881	34.195	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.005	-0.023	36.257	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	PRO	0	-0.008	-0.011	38.486	0.003	0.003	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.006	0.020	41.198	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.009	0.031	41.689	0.002	0.002	0.000	0.000	0.000	0.000
57	A	63	PRO	0	-0.006	0.020	38.643	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.047	0.008	33.935	0.002	0.002	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.025	-0.009	37.145	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.008	0.017	38.414	0.004	0.004	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.031	0.032	39.806	0.004	0.004	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.721	-0.834	39.655	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.006	-0.041	33.106	0.001	0.001	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.014	-0.002	38.041	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.774	-0.858	40.374	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	72	LEU	0	0.014	0.002	36.014	0.001	0.001	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.793	0.888	33.185	0.077	0.077	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.016	-0.004	37.773	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	GLN	0	-0.019	-0.003	39.674	0.004	0.004	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.878	-0.945	34.053	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.036	0.031	35.555	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.795	-0.876	31.283	-0.076	-0.076	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.024	0.024	30.841	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.042	0.013	27.302	0.005	0.005	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.852	0.923	30.029	0.088	0.088	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.033	0.000	24.218	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.773	-0.871	26.079	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.769	-0.869	27.047	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.038	0.027	21.739	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.019	-0.004	21.605	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.006	0.008	22.709	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.014	0.012	20.966	0.008	0.008	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.818	0.921	16.336	0.272	0.272	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.986	-0.985	20.395	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.037	-0.009	21.913	0.011	0.011	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.029	-0.018	16.470	0.011	0.011	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.025	0.024	17.378	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	94	GLN	0	0.046	0.004	12.219	0.012	0.012	0.000	0.000	0.000	0.000
89	A	95	ALA	0	-0.007	0.035	12.643	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.035	-0.008	11.680	0.048	0.048	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.003	-0.021	14.475	0.004	0.004	0.000	0.000	0.000	0.000
92	A	98	ASN	0	-0.002	0.000	15.635	0.031	0.031	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.016	-0.006	17.535	0.024	0.024	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.699	-0.818	21.299	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.020	-0.013	22.758	0.016	0.016	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.805	0.910	25.540	0.151	0.151	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.022	0.021	28.595	0.003	0.003	0.000	0.000	0.000	0.000
98	A	104	PHE	0	0.091	0.084	31.649	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.002	-0.021	33.217	0.003	0.003	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.054	0.062	35.409	0.005	0.005	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.054	-0.025	36.434	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.019	0.026	32.998	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.804	-0.912	32.596	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.931	-0.944	34.201	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.039	0.022	32.273	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.054	0.019	30.009	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	113	ARG	1	0.849	0.907	30.580	0.079	0.079	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.921	0.975	32.935	0.078	0.078	0.000	0.000	0.000	0.000
109	A	115	LEU	0	0.058	0.037	25.631	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	ALA	0	0.014	0.003	28.163	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	ALA	0	-0.060	-0.028	29.172	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.017	0.000	28.714	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	LEU	0	0.014	-0.007	23.645	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.942	0.990	25.695	0.086	0.086	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.020	-0.018	25.630	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.881	0.976	23.065	0.140	0.140	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.881	-0.949	18.979	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.005	0.004	15.976	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.034	-0.006	16.921	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	126	TRP	0	-0.010	-0.004	12.705	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.014	0.013	18.750	0.001	0.001	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.032	0.024	19.088	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.027	-0.050	21.177	0.019	0.019	0.000	0.000	0.000	0.000
124	A	130	PHE	0	0.015	0.022	23.445	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.734	-0.862	25.925	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.042	0.007	28.036	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.004	-0.002	29.052	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	134	ALA	0	-0.006	0.007	28.783	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.045	0.023	23.854	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.019	0.017	27.393	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	ALA	0	-0.015	-0.003	30.110	0.004	0.004	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.034	0.016	25.438	0.005	0.005	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.801	0.909	22.175	0.186	0.186	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.953	0.988	27.944	0.086	0.086	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.065	-0.035	31.106	0.006	0.006	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.013	0.001	27.061	0.005	0.005	0.000	0.000	0.000	0.000
137	A	143	PRO	0	-0.003	0.001	26.538	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.014	0.006	24.161	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.043	0.011	21.830	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	146	PRO	0	0.049	0.021	17.757	0.008	0.008	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.031	-0.018	19.864	0.004	0.004	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.036	0.017	18.498	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.028	-0.026	19.332	0.024	0.024	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.034	0.010	19.522	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	151	MET	0	-0.043	-0.010	20.758	0.028	0.028	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.041	0.015	22.308	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.845	-0.887	24.901	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.746	-0.839	23.580	-0.136	-0.136	0.000	0.000	0.000	0.000
149	A	155	HIS	0	0.060	0.056	25.139	0.013	0.013	0.000	0.000	0.000	0.000
150	A	156	SER	0	0.061	-0.016	22.806	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.013	0.008	24.620	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.034	0.015	27.218	0.006	0.006	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.007	0.015	21.159	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	PRO	0	-0.058	-0.032	24.830	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	CYS	0	-0.025	-0.002	26.853	0.008	0.008	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.005	0.034	25.163	0.004	0.004	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.013	0.007	25.160	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.046	-0.035	20.643	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.752	-0.863	16.941	-0.227	-0.227	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.034	0.013	15.062	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	167	VAL	0	-0.021	0.004	16.070	0.050	0.050	0.000	0.000	0.000	0.000
162	A	168	HIS	0	-0.007	-0.024	15.925	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	169	PRO	0	0.001	0.016	15.825	0.034	0.034	0.000	0.000	0.000	0.000
164	A	170	HIS	0	0.139	0.073	17.607	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	171	HIS	0	0.002	-0.013	16.737	0.006	0.006	0.000	0.000	0.000	0.000
166	A	172	ALA	0	-0.022	-0.009	17.902	0.012	0.012	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.071	-0.024	20.318	0.015	0.015	0.000	0.000	0.000	0.000
168	A	174	VAL	0	-0.044	-0.003	14.333	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	THR	0	0.068	0.025	17.776	0.017	0.017	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.904	-0.963	16.951	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.933	-0.968	18.028	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.017	0.032	19.209	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.013	0.003	13.371	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.029	0.026	16.525	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.016	0.017	18.251	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	TRP	0	0.046	-0.014	15.933	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	183	ARG	1	0.811	0.887	9.825	0.445	0.445	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.951	1.000	16.400	0.077	0.077	0.000	0.000	0.000	0.000
179	A	185	ARG	1	0.880	0.949	19.461	0.144	0.144	0.000	0.000	0.000	0.000
180	A	186	GLY	0	-0.015	-0.001	16.479	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.057	-0.015	16.225	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	188	PHE	0	0.001	0.009	8.592	0.005	0.005	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.008	-0.006	11.735	0.060	0.060	0.000	0.000	0.000	0.000
184	A	190	VAL	0	-0.018	-0.007	11.010	-0.145	-0.145	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.022	0.020	12.435	0.094	0.094	0.000	0.000	0.000	0.000
186	A	192	TRP	0	-0.073	-0.024	14.159	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.011	-0.019	16.769	0.011	0.011	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.001	0.002	13.324	0.033	0.033	0.000	0.000	0.000	0.000
189	A	195	ASN	0	0.014	0.020	15.083	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.878	-0.935	16.755	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.852	-0.940	14.006	0.080	0.080	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.015	-0.011	14.277	0.013	0.013	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.637	-0.808	15.773	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.005	-0.005	11.096	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	201	ARG	1	0.895	0.950	10.517	-0.294	-0.294	0.000	0.000	0.000	0.000
196	A	202	ARG	1	0.781	0.878	11.863	0.121	0.121	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.026	0.006	11.807	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	LEU	0	0.041	0.013	6.124	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.041	0.005	8.275	0.067	0.067	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.081	-0.028	10.736	0.021	0.021	0.000	0.000	0.000	0.000
201	A	207	GLY	0	0.019	0.018	7.953	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.018	0.000	8.618	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.758	-0.852	6.731	-1.025	-1.025	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.001	0.001	7.046	-0.581	-0.581	0.000	0.000	0.000	0.000
205	A	211	LEU	0	-0.034	-0.012	8.645	0.283	0.283	0.000	0.000	0.000	0.000
206	A	212	ILE	0	0.015	0.021	10.738	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.017	-0.002	13.754	0.051	0.051	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.700	-0.839	15.281	-0.172	-0.172	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.811	0.882	16.332	0.094	0.094	0.000	0.000	0.000	0.000
210	A	216	PRO	0	0.068	0.027	13.565	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	217	GLU	-1	-0.822	-0.915	12.597	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.057	-0.008	12.774	0.040	0.040	0.000	0.000	0.000	0.000
213	A	219	LEU	0	0.014	0.003	9.478	0.032	0.032	0.000	0.000	0.000	0.000
214	A	220	LEU	0	-0.012	0.003	8.003	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	221	PRO	0	-0.024	-0.007	7.631	0.059	0.059	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.036	0.004	6.152	0.215	0.215	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.010	0.000	2.383	-0.553	-0.459	1.069	-0.814	-0.349	-0.001
218	A	224	GLY	-1	-0.909	-0.920	3.187	2.295	1.951	-0.010	0.543	-0.189	-0.001
219	A	501	HOH	0	-0.020	-0.009	25.519	0.004	0.004	0.000	0.000	0.000	0.000
220	A	502	HOH	0	-0.013	-0.010	37.655	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	503	HOH	0	0.017	0.002	26.624	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	504	HOH	0	-0.006	-0.011	33.475	0.002	0.002	0.000	0.000	0.000	0.000
223	A	505	HOH	0	-0.020	-0.039	28.085	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	506	HOH	0	0.022	0.008	27.665	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	508	HOH	0	-0.008	-0.003	27.688	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	509	HOH	0	-0.036	-0.041	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	510	HOH	0	0.000	-0.005	18.638	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	511	HOH	0	0.007	0.006	40.272	0.000	0.000	0.000	0.000	0.000	0.000
229	A	512	HOH	0	0.000	-0.005	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	513	HOH	0	-0.006	-0.001	39.602	0.001	0.001	0.000	0.000	0.000	0.000
231	A	514	HOH	0	0.046	0.037	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	515	HOH	0	-0.020	-0.016	43.974	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	516	HOH	0	-0.027	-0.023	26.976	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	517	HOH	0	-0.045	-0.045	33.525	0.002	0.002	0.000	0.000	0.000	0.000
235	A	518	HOH	0	-0.080	-0.057	37.695	0.001	0.001	0.000	0.000	0.000	0.000
236	A	519	HOH	0	-0.017	-0.015	24.419	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	520	HOH	0	-0.025	-0.018	32.593	0.001	0.001	0.000	0.000	0.000	0.000
238	A	521	HOH	0	0.016	0.018	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	522	HOH	0	-0.058	-0.036	30.235	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	523	HOH	0	-0.044	-0.038	20.720	0.002	0.002	0.000	0.000	0.000	0.000
241	A	524	HOH	0	-0.043	-0.030	40.910	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	525	HOH	0	-0.008	-0.006	19.082	0.000	0.000	0.000	0.000	0.000	0.000
243	A	526	HOH	0	-0.066	-0.049	12.903	0.011	0.011	0.000	0.000	0.000	0.000
244	A	527	HOH	0	-0.011	-0.021	22.124	0.006	0.006	0.000	0.000	0.000	0.000
245	A	528	HOH	0	-0.025	-0.021	25.662	0.003	0.003	0.000	0.000	0.000	0.000
246	A	529	HOH	0	0.006	0.010	33.074	0.003	0.003	0.000	0.000	0.000	0.000
247	A	530	HOH	0	-0.012	-0.004	23.219	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	531	HOH	0	-0.039	-0.020	41.383	0.001	0.001	0.000	0.000	0.000	0.000
249	A	532	HOH	0	-0.016	-0.013	19.539	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	534	HOH	0	-0.027	-0.017	37.419	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	536	HOH	0	-0.023	-0.012	25.897	0.004	0.004	0.000	0.000	0.000	0.000
252	A	537	HOH	0	-0.058	-0.049	44.698	0.000	0.000	0.000	0.000	0.000	0.000
253	A	538	HOH	0	-0.050	-0.042	29.572	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	539	HOH	0	0.016	0.003	29.215	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	540	HOH	0	-0.033	-0.023	30.455	0.002	0.002	0.000	0.000	0.000	0.000
256	A	541	HOH	0	0.020	0.003	18.454	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	542	HOH	0	0.045	0.033	38.076	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	547	HOH	0	-0.044	-0.032	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	549	HOH	0	-0.052	-0.023	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	551	HOH	0	-0.035	-0.047	29.756	0.001	0.001	0.000	0.000	0.000	0.000
261	A	553	HOH	0	-0.043	-0.026	26.599	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	554	HOH	0	-0.047	-0.033	43.497	0.000	0.000	0.000	0.000	0.000	0.000
263	A	555	HOH	0	0.006	0.001	21.090	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	557	HOH	0	-0.068	-0.049	16.355	0.002	0.002	0.000	0.000	0.000	0.000
265	A	559	HOH	0	0.029	0.022	26.716	0.000	0.000	0.000	0.000	0.000	0.000
266	A	560	HOH	0	-0.025	-0.023	26.743	0.002	0.002	0.000	0.000	0.000	0.000
267	A	562	HOH	0	0.050	0.042	17.148	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	564	HOH	0	0.005	0.013	20.084	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	565	HOH	0	-0.048	-0.039	29.573	0.001	0.001	0.000	0.000	0.000	0.000
270	A	566	HOH	0	-0.032	-0.026	33.443	0.002	0.002	0.000	0.000	0.000	0.000
271	A	567	HOH	0	-0.060	-0.047	10.376	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	568	HOH	0	0.008	0.004	13.379	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	572	HOH	0	-0.006	0.001	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	573	HOH	0	-0.006	-0.002	28.665	0.002	0.002	0.000	0.000	0.000	0.000
275	A	574	HOH	0	-0.028	-0.020	35.111	0.002	0.002	0.000	0.000	0.000	0.000
276	A	575	HOH	0	-0.037	-0.038	21.875	0.006	0.006	0.000	0.000	0.000	0.000
277	A	576	HOH	0	-0.030	-0.028	14.067	0.001	0.001	0.000	0.000	0.000	0.000
278	A	577	HOH	0	-0.016	-0.019	29.542	0.004	0.004	0.000	0.000	0.000	0.000
279	A	579	HOH	0	-0.018	-0.022	21.293	0.001	0.001	0.000	0.000	0.000	0.000
280	A	581	HOH	0	-0.026	-0.033	16.313	0.007	0.007	0.000	0.000	0.000	0.000
281	A	582	HOH	0	0.008	-0.005	14.227	0.005	0.005	0.000	0.000	0.000	0.000
282	A	585	HOH	0	-0.010	-0.019	21.156	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	587	HOH	0	-0.029	-0.018	20.303	0.001	0.001	0.000	0.000	0.000	0.000
284	A	588	HOH	0	-0.023	-0.032	21.815	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	590	HOH	0	-0.043	-0.036	30.553	0.000	0.000	0.000	0.000	0.000	0.000
286	A	592	HOH	0	0.022	0.022	22.245	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	594	HOH	0	-0.078	-0.047	45.547	0.001	0.001	0.000	0.000	0.000	0.000
288	A	595	HOH	0	-0.046	-0.033	40.240	0.001	0.001	0.000	0.000	0.000	0.000
289	A	596	HOH	0	-0.024	-0.018	36.748	0.000	0.000	0.000	0.000	0.000	0.000
290	A	598	HOH	0	0.002	-0.004	11.041	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	599	HOH	0	-0.040	-0.028	41.590	0.001	0.001	0.000	0.000	0.000	0.000
292	A	600	HOH	0	0.000	0.000	17.999	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	605	HOH	0	-0.038	-0.032	22.032	0.005	0.005	0.000	0.000	0.000	0.000
294	A	609	HOH	0	0.030	0.013	29.350	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	612	HOH	0	-0.038	-0.025	19.311	0.004	0.004	0.000	0.000	0.000	0.000
296	A	614	HOH	0	0.004	-0.005	33.344	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	617	HOH	0	-0.047	-0.031	16.110	0.012	0.012	0.000	0.000	0.000	0.000
298	A	620	HOH	0	-0.035	-0.032	26.049	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	621	HOH	0	0.023	0.019	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	622	HOH	0	-0.034	-0.027	19.384	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	624	HOH	0	-0.053	-0.036	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	628	HOH	0	-0.020	-0.019	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	629	HOH	0	-0.002	0.001	24.723	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	630	HOH	0	0.002	0.008	9.703	0.038	0.038	0.000	0.000	0.000	0.000
305	A	632	HOH	0	-0.002	-0.012	18.460	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	633	HOH	0	0.014	0.006	19.422	0.001	0.001	0.000	0.000	0.000	0.000
307	A	634	HOH	0	-0.018	-0.008	41.701	0.000	0.000	0.000	0.000	0.000	0.000
308	A	635	HOH	0	-0.045	-0.037	28.365	0.000	0.000	0.000	0.000	0.000	0.000
309	A	638	HOH	0	0.012	0.011	20.154	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	639	HOH	0	0.013	0.004	42.478	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	640	HOH	0	-0.030	-0.031	28.260	0.003	0.003	0.000	0.000	0.000	0.000
312	A	641	HOH	0	0.045	0.027	15.084	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	642	HOH	0	-0.033	-0.021	18.315	0.000	0.000	0.000	0.000	0.000	0.000
314	A	643	HOH	0	-0.014	-0.011	36.172	0.000	0.000	0.000	0.000	0.000	0.000
315	A	644	HOH	0	0.044	0.026	19.002	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	645	HOH	0	-0.038	-0.021	22.333	0.004	0.004	0.000	0.000	0.000	0.000
317	A	646	HOH	0	-0.046	-0.035	4.585	0.073	0.088	-0.001	-0.001	-0.014	0.000
318	A	651	HOH	0	-0.050	-0.045	7.653	-0.070	-0.070	0.000	0.000	0.000	0.000
319	A	656	HOH	0	0.011	0.003	28.787	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	658	HOH	0	0.039	0.029	26.887	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	659	HOH	0	0.032	0.013	15.987	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	662	HOH	0	-0.004	-0.015	7.763	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	663	HOH	0	-0.028	-0.023	13.844	0.016	0.016	0.000	0.000	0.000	0.000
324	A	664	HOH	0	-0.049	-0.038	9.077	0.052	0.052	0.000	0.000	0.000	0.000
325	A	669	HOH	0	-0.032	-0.031	17.873	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	671	HOH	0	0.031	0.024	21.665	0.002	0.002	0.000	0.000	0.000	0.000
327	A	673	HOH	0	-0.040	-0.021	21.016	0.007	0.007	0.000	0.000	0.000	0.000
328	A	676	HOH	0	-0.035	-0.028	33.322	0.003	0.003	0.000	0.000	0.000	0.000
329	A	677	HOH	0	-0.021	-0.012	16.803	0.009	0.009	0.000	0.000	0.000	0.000
330	A	678	HOH	0	-0.024	-0.022	46.621	0.000	0.000	0.000	0.000	0.000	0.000
331	A	679	HOH	0	-0.036	-0.022	32.676	0.000	0.000	0.000	0.000	0.000	0.000
332	A	680	HOH	0	0.057	0.046	23.435	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	683	HOH	0	-0.019	-0.020	5.397	0.135	0.135	0.000	0.000	0.000	0.000
334	A	685	HOH	0	-0.033	-0.027	19.021	0.003	0.003	0.000	0.000	0.000	0.000
335	A	697	HOH	0	-0.014	-0.010	24.417	0.005	0.005	0.000	0.000	0.000	0.000
336	A	698	HOH	0	-0.023	-0.022	22.544	0.003	0.003	0.000	0.000	0.000	0.000
337	A	699	HOH	0	-0.025	-0.023	11.801	0.006	0.006	0.000	0.000	0.000	0.000
338	A	702	HOH	0	0.000	0.004	45.034	0.000	0.000	0.000	0.000	0.000	0.000
339	A	704	HOH	0	-0.048	-0.030	32.382	0.003	0.003	0.000	0.000	0.000	0.000
340	A	706	HOH	0	-0.047	-0.035	15.635	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	708	HOH	0	-0.006	-0.011	25.675	0.000	0.000	0.000	0.000	0.000	0.000
342	A	711	HOH	0	-0.010	-0.021	24.398	0.002	0.002	0.000	0.000	0.000	0.000
343	A	713	HOH	0	-0.015	-0.019	40.103	0.000	0.000	0.000	0.000	0.000	0.000
344	A	718	HOH	0	-0.042	-0.026	22.049	0.002	0.002	0.000	0.000	0.000	0.000
345	A	720	HOH	0	-0.034	-0.024	30.284	0.001	0.001	0.000	0.000	0.000	0.000
346	A	723	HOH	0	0.000	0.002	23.072	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	731	HOH	0	-0.004	-0.004	28.358	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	738	HOH	0	-0.062	-0.034	26.668	0.003	0.003	0.000	0.000	0.000	0.000
349	A	740	HOH	0	-0.003	-0.022	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	741	HOH	0	0.022	0.011	22.478	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	752	HOH	0	-0.020	-0.018	31.510	0.003	0.003	0.000	0.000	0.000	0.000
352	A	753	HOH	0	-0.034	-0.025	25.636	0.005	0.005	0.000	0.000	0.000	0.000
353	A	754	HOH	0	0.001	0.001	18.845	0.007	0.007	0.000	0.000	0.000	0.000
354	A	755	HOH	0	-0.047	-0.035	19.011	0.000	0.000	0.000	0.000	0.000	0.000
355	A	759	HOH	0	-0.041	-0.038	38.348	0.002	0.002	0.000	0.000	0.000	0.000
356	A	764	HOH	0	-0.022	-0.016	30.698	0.000	0.000	0.000	0.000	0.000	0.000
357	A	769	HOH	0	-0.009	-0.018	34.602	0.001	0.001	0.000	0.000	0.000	0.000
358	A	772	HOH	0	-0.012	-0.006	29.459	0.002	0.002	0.000	0.000	0.000	0.000
359	A	773	HOH	0	-0.017	-0.019	35.074	0.002	0.002	0.000	0.000	0.000	0.000
360	A	774	HOH	0	-0.015	-0.007	22.595	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	775	HOH	0	-0.029	-0.036	38.499	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	776	HOH	0	-0.027	-0.033	44.322	0.001	0.001	0.000	0.000	0.000	0.000
363	A	777	HOH	0	-0.027	-0.016	31.463	0.001	0.001	0.000	0.000	0.000	0.000
364	A	787	HOH	0	-0.029	-0.014	18.797	0.003	0.003	0.000	0.000	0.000	0.000
365	A	789	HOH	0	-0.042	-0.025	7.823	0.092	0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE)