FMO DATABASE

FMODB ID: P4LKN

Calculation Name: 3A2Z-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A2Z

Chain ID: A

ChEMBL ID:

UniProt ID: P0AES0

Base Structure: X-ray

Registration Date: 2018-09-07

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	363
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2760196.463463
FMO2-HF: Nuclear repulsion	2671247.912031
FMO2-HF: Total energy	-88948.551433
FMO2-MP2: Total energy	-89204.118401

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.
0.12	2.455	0.76	-1.5	-1.594	-0.009

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 : 0.031 / q_NPA : 0.013

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	ASP	-1	-0.713	-0.856	3.877	-0.360	0.443	-0.008	-0.309	-0.486	0.000
4	A	10	ALA	0	-0.017	0.012	6.775	0.044	0.044	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.023	0.020	9.129	0.023	0.023	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.044	0.038	12.942	0.038	0.038	0.000	0.000	0.000	0.000
7	A	13	GLY	0	0.023	0.009	15.252	0.020	0.020	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.040	-0.012	10.830	0.032	0.032	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.001	0.001	12.750	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.017	0.001	8.158	0.019	0.019	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.028	0.016	9.998	0.121	0.121	0.000	0.000	0.000	0.000
12	A	18	TYR	0	-0.020	0.025	12.663	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.027	0.020	15.787	0.027	0.027	0.000	0.000	0.000	0.000
14	A	20	PRO	0	-0.055	-0.041	17.806	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.059	0.032	21.026	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	22	GLY	0	-0.003	0.053	20.534	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.028	0.024	20.114	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	24	ALA	0	0.000	0.012	17.151	0.014	0.014	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.014	0.011	12.667	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	26	TYR	0	-0.008	-0.009	13.575	0.017	0.017	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.027	0.002	10.778	0.006	0.006	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.020	-0.060	12.449	0.023	0.023	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.761	-0.846	12.211	-0.429	-0.429	0.000	0.000	0.000	0.000
24	A	30	TYR	0	-0.001	0.006	14.280	0.004	0.004	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.032	-0.043	15.115	0.025	0.025	0.000	0.000	0.000	0.000
26	A	32	SER	0	-0.096	-0.051	17.371	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.041	-0.013	19.373	0.015	0.015	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.826	-0.922	21.885	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.019	0.017	24.436	0.006	0.006	0.000	0.000	0.000	0.000
30	A	36	GLN	0	0.042	0.032	25.747	0.005	0.005	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.825	-0.912	26.864	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	38	TYR	0	-0.171	-0.116	20.811	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.915	-0.967	25.358	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.923	-0.946	27.823	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.879	-0.932	28.031	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.015	-0.019	28.508	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.049	-0.015	25.679	0.004	0.004	0.000	0.000	0.000	0.000
38	A	44	PHE	0	-0.003	-0.006	21.898	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.918	0.987	25.006	0.040	0.040	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.067	-0.044	23.679	0.004	0.004	0.000	0.000	0.000	0.000
41	A	47	TYR	0	0.061	0.023	25.805	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.005	-0.001	25.201	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.827	-0.859	29.028	0.003	0.003	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.891	-0.943	32.596	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.795	-0.849	31.431	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	52	TYR	0	-0.045	-0.039	28.483	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	MET	0	0.002	0.012	25.461	0.004	0.004	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.036	0.011	25.474	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	HIS	1	0.832	0.940	23.819	0.087	0.087	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.911	0.968	20.683	0.057	0.057	0.000	0.000	0.000	0.000
51	A	57	TRP	0	0.026	0.018	16.903	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.074	0.128	17.380	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	CYS	0	-0.044	0.170	18.868	0.006	0.006	0.000	0.000	0.000	0.000
54	A	60	VAL	0	0.023	0.007	19.825	0.013	0.013	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.687	-0.794	20.941	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	62	PHE	0	-0.006	0.003	18.167	0.010	0.010	0.000	0.000	0.000	0.000
57	A	63	ALA	0	-0.007	-0.002	20.743	0.011	0.011	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.774	0.857	23.107	0.031	0.031	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.817	0.861	18.773	0.011	0.011	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.015	-0.005	21.107	0.007	0.007	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.024	-0.021	23.862	0.006	0.006	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.058	0.033	27.413	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.004	0.002	23.876	0.002	0.002	0.000	0.000	0.000	0.000
64	A	70	ASN	0	0.007	0.013	23.690	0.004	0.004	0.000	0.000	0.000	0.000
65	A	71	TYR	0	-0.058	-0.003	26.929	0.005	0.005	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.021	0.043	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	73	VAL	0	-0.012	0.001	31.382	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.010	0.000	29.880	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.029	0.015	26.061	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.005	-0.025	31.577	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.789	-0.869	30.892	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.025	0.015	28.567	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.061	0.041	29.692	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	MET	0	-0.032	0.004	27.493	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.038	0.012	24.227	0.006	0.006	0.000	0.000	0.000	0.000
76	A	82	TRP	0	0.011	-0.010	26.282	0.008	0.008	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.864	-0.941	28.186	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.005	-0.013	26.310	0.004	0.004	0.000	0.000	0.000	0.000
79	A	85	PHE	0	0.010	-0.003	30.073	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.032	0.014	31.557	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.085	-0.019	31.766	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	ARG	1	0.818	0.863	35.225	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	PHE	0	-0.053	0.003	36.468	0.001	0.001	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.000	0.017	31.652	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.802	0.883	34.910	0.007	0.007	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.771	-0.810	35.195	0.012	0.012	0.000	0.000	0.000	0.000
87	A	93	VAL	0	0.015	0.002	33.298	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.005	0.022	36.503	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	95	ASN	0	0.026	0.005	38.929	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.732	-0.837	40.022	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.050	-0.006	41.053	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	ILE	0	-0.002	-0.004	39.783	0.000	0.000	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.019	0.007	36.478	0.001	0.001	0.000	0.000	0.000	0.000
94	A	100	PRO	0	0.007	0.022	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.009	-0.020	31.979	0.002	0.002	0.000	0.000	0.000	0.000
96	A	102	GLN	0	0.049	0.043	35.486	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.031	0.011	33.225	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	PHE	0	-0.015	-0.009	32.355	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	PRO	0	0.023	0.009	31.608	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	ASN	0	0.027	-0.009	26.848	0.009	0.009	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.044	0.032	30.257	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.025	0.036	32.436	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	PRO	0	0.033	0.008	33.828	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.790	0.872	34.133	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.014	-0.014	31.023	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	PRO	0	0.061	0.042	26.907	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	VAL	0	-0.009	-0.014	28.290	0.004	0.004	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.023	-0.006	25.358	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.035	-0.002	24.940	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.083	-0.019	26.411	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.015	0.024	25.050	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.024	-0.011	21.272	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.006	-0.012	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	120	TRP	0	-0.041	-0.031	19.533	0.005	0.005	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.727	-0.869	24.774	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.817	0.901	25.405	0.043	0.043	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.020	0.008	25.359	0.006	0.006	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.015	0.001	22.794	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.822	-0.894	15.413	-0.202	-0.202	0.000	0.000	0.000	0.000
120	A	126	PHE	0	-0.074	-0.026	17.191	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.913	0.959	19.880	0.171	0.171	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.782	-0.876	24.009	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.020	-0.011	22.891	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.020	0.021	24.351	0.009	0.009	0.000	0.000	0.000	0.000
125	A	131	HIS	1	0.767	0.852	17.293	0.047	0.047	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.060	0.018	21.213	0.008	0.008	0.000	0.000	0.000	0.000
127	A	133	ALA	0	-0.005	0.016	18.832	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	134	ILE	0	0.031	0.023	19.932	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ILE	0	0.024	0.008	20.326	0.012	0.012	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.021	0.013	19.101	0.007	0.007	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.047	0.020	19.429	0.006	0.006	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.049	0.025	22.614	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	139	HIS	0	-0.031	0.005	21.143	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.002	0.001	25.245	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	141	ASN	0	0.006	0.002	23.367	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.858	0.926	18.130	-0.161	-0.161	0.000	0.000	0.000	0.000
137	A	143	VAL	0	0.022	0.028	20.652	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.796	0.875	16.535	-0.187	-0.187	0.000	0.000	0.000	0.000
139	A	145	ILE	0	-0.007	0.001	16.319	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.025	0.009	15.615	0.025	0.025	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.701	-0.792	14.435	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	148	GLN	0	0.000	-0.003	14.543	0.015	0.015	0.000	0.000	0.000	0.000
143	A	149	ASN	0	0.005	-0.030	14.369	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.040	0.011	11.640	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.092	0.000	7.026	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	152	HIS	0	0.160	0.060	8.552	0.075	0.075	0.000	0.000	0.000	0.000
147	A	153	SER	0	-0.044	-0.012	2.949	-0.990	-0.129	0.301	-0.611	-0.550	-0.005
148	A	154	PRO	0	-0.003	-0.009	4.559	0.141	0.209	-0.001	-0.009	-0.058	0.000
149	A	155	LEU	0	0.021	0.028	5.377	0.444	0.444	0.000	0.000	0.000	0.000
150	A	156	PRO	0	0.043	0.031	6.902	0.020	0.020	0.000	0.000	0.000	0.000
151	A	157	GLN	0	0.023	0.008	8.814	-0.162	-0.162	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.013	0.003	12.136	0.005	0.005	0.000	0.000	0.000	0.000
153	A	159	GLN	0	-0.024	0.027	9.853	0.048	0.048	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.037	0.021	12.996	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	161	TRP	0	0.025	0.009	12.391	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.004	-0.021	11.224	0.064	0.064	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.804	0.877	11.038	0.035	0.035	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.788	-0.881	13.538	0.212	0.212	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.023	0.011	16.368	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.730	-0.851	19.159	0.052	0.052	0.000	0.000	0.000	0.000
161	A	167	MET	0	-0.049	-0.015	21.878	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	168	VAL	0	0.010	0.013	25.282	0.005	0.005	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.002	0.000	28.506	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.900	-0.951	31.585	0.025	0.025	0.000	0.000	0.000	0.000
165	A	171	ASN	0	-0.056	-0.035	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.040	0.023	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	CYS	0	-0.019	0.005	34.443	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	TYR	0	0.002	0.022	29.776	0.003	0.003	0.000	0.000	0.000	0.000
169	A	175	THR	0	0.024	0.019	27.972	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.026	-0.014	23.356	0.006	0.006	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.893	0.957	22.743	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	178	ASP	-1	-0.702	-0.827	18.614	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	179	THR	0	0.022	0.016	14.732	0.006	0.006	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.070	-0.019	13.521	0.001	0.001	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.786	-0.884	18.056	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.800	-0.851	20.924	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.075	-0.048	19.985	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	THR	0	0.061	0.018	23.150	0.009	0.009	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.062	-0.021	22.165	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.016	0.016	25.676	0.002	0.002	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.050	0.022	27.719	0.003	0.003	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.056	-0.027	27.223	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	MET	0	-0.003	0.038	28.718	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	190	ILE	0	-0.016	0.010	30.049	0.004	0.004	0.000	0.000	0.000	0.000
185	A	191	GLN	0	-0.026	-0.019	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.001	-0.006	34.899	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	GLU	-1	-0.766	-0.833	38.197	0.003	0.003	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.851	-0.934	40.804	0.006	0.006	0.000	0.000	0.000	0.000
189	A	195	THR	0	-0.119	-0.058	41.867	0.001	0.001	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.823	-0.868	39.350	0.015	0.015	0.000	0.000	0.000	0.000
191	A	197	TYR	-1	-0.896	-0.920	43.454	0.002	0.002	0.000	0.000	0.000	0.000
192	A	501	HOH	0	0.003	0.022	26.942	0.001	0.001	0.000	0.000	0.000	0.000
193	A	502	HOH	0	-0.020	-0.022	19.125	0.000	0.000	0.000	0.000	0.000	0.000
194	A	503	HOH	0	0.041	0.026	38.104	0.001	0.001	0.000	0.000	0.000	0.000
195	A	504	HOH	0	0.000	-0.008	23.695	0.002	0.002	0.000	0.000	0.000	0.000
196	A	505	HOH	0	0.023	0.002	34.809	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	506	HOH	0	0.018	0.025	34.704	0.000	0.000	0.000	0.000	0.000	0.000
198	A	507	HOH	0	0.035	0.020	15.172	0.002	0.002	0.000	0.000	0.000	0.000
199	A	508	HOH	0	-0.020	-0.034	12.861	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	509	HOH	0	-0.008	-0.007	11.920	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	510	HOH	0	-0.052	-0.032	24.407	0.000	0.000	0.000	0.000	0.000	0.000
202	A	511	HOH	0	-0.013	-0.016	24.540	0.000	0.000	0.000	0.000	0.000	0.000
203	A	512	HOH	0	-0.021	-0.024	12.016	0.009	0.009	0.000	0.000	0.000	0.000
204	A	513	HOH	0	0.003	-0.004	21.637	0.001	0.001	0.000	0.000	0.000	0.000
205	A	514	HOH	0	0.011	0.008	31.938	0.001	0.001	0.000	0.000	0.000	0.000
206	A	515	HOH	0	0.007	-0.004	19.513	0.006	0.006	0.000	0.000	0.000	0.000
207	A	516	HOH	0	0.027	0.009	12.665	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	517	HOH	0	0.017	0.014	28.222	0.002	0.002	0.000	0.000	0.000	0.000
209	A	518	HOH	0	0.014	0.001	38.091	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	519	HOH	0	0.003	0.011	20.016	0.002	0.002	0.000	0.000	0.000	0.000
211	A	520	HOH	0	-0.005	-0.001	32.998	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	521	HOH	0	-0.024	-0.024	35.452	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	522	HOH	0	-0.028	-0.021	23.369	0.002	0.002	0.000	0.000	0.000	0.000
214	A	523	HOH	0	0.004	0.007	21.142	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	524	HOH	0	-0.027	-0.027	24.375	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	525	HOH	0	0.019	0.020	40.994	0.000	0.000	0.000	0.000	0.000	0.000
217	A	526	HOH	0	-0.038	-0.021	30.999	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	527	HOH	0	-0.001	0.009	32.475	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	529	HOH	0	0.008	0.005	22.172	0.003	0.003	0.000	0.000	0.000	0.000
220	A	530	HOH	0	0.001	0.009	34.702	0.001	0.001	0.000	0.000	0.000	0.000
221	A	531	HOH	0	-0.028	-0.012	40.241	0.000	0.000	0.000	0.000	0.000	0.000
222	A	532	HOH	0	-0.057	-0.047	40.650	0.000	0.000	0.000	0.000	0.000	0.000
223	A	533	HOH	0	-0.017	-0.016	15.682	0.003	0.003	0.000	0.000	0.000	0.000
224	A	534	HOH	0	-0.037	-0.028	17.093	0.009	0.009	0.000	0.000	0.000	0.000
225	A	535	HOH	0	-0.060	-0.063	38.993	0.001	0.001	0.000	0.000	0.000	0.000
226	A	537	HOH	0	-0.016	-0.029	29.400	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	538	HOH	0	-0.042	-0.032	38.938	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	539	HOH	0	-0.035	-0.027	28.902	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	540	HOH	0	-0.002	0.004	25.650	0.002	0.002	0.000	0.000	0.000	0.000
230	A	541	HOH	0	-0.036	-0.027	9.342	0.030	0.030	0.000	0.000	0.000	0.000
231	A	543	HOH	0	0.026	0.019	35.609	0.001	0.001	0.000	0.000	0.000	0.000
232	A	544	HOH	0	-0.030	-0.017	13.100	0.011	0.011	0.000	0.000	0.000	0.000
233	A	546	HOH	0	-0.043	-0.031	17.689	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	547	HOH	0	-0.028	-0.019	9.501	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	550	HOH	0	0.004	0.013	32.192	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	551	HOH	0	-0.020	-0.026	43.412	0.000	0.000	0.000	0.000	0.000	0.000
237	A	553	HOH	0	0.014	-0.002	20.824	0.003	0.003	0.000	0.000	0.000	0.000
238	A	554	HOH	0	0.033	0.023	44.452	0.000	0.000	0.000	0.000	0.000	0.000
239	A	555	HOH	0	-0.032	-0.022	42.900	0.000	0.000	0.000	0.000	0.000	0.000
240	A	556	HOH	0	-0.034	-0.022	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	558	HOH	0	-0.044	-0.038	14.338	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	559	HOH	0	0.005	-0.021	38.694	0.000	0.000	0.000	0.000	0.000	0.000
243	A	560	HOH	0	-0.092	-0.095	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	562	HOH	0	0.029	0.018	15.694	0.008	0.008	0.000	0.000	0.000	0.000
245	A	564	HOH	0	0.034	0.019	37.498	0.000	0.000	0.000	0.000	0.000	0.000
246	A	566	HOH	0	-0.022	-0.012	8.399	0.071	0.071	0.000	0.000	0.000	0.000
247	A	569	HOH	0	-0.040	-0.033	5.622	0.204	0.204	0.000	0.000	0.000	0.000
248	A	572	HOH	0	0.002	0.000	19.422	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	575	HOH	0	0.007	0.035	11.320	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	576	HOH	0	-0.029	-0.024	8.454	0.046	0.046	0.000	0.000	0.000	0.000
251	A	577	HOH	0	-0.006	-0.026	17.829	0.004	0.004	0.000	0.000	0.000	0.000
252	A	580	HOH	0	0.000	-0.026	25.911	0.001	0.001	0.000	0.000	0.000	0.000
253	A	581	HOH	0	-0.107	-0.116	24.917	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	582	HOH	0	-0.015	0.007	17.256	0.007	0.007	0.000	0.000	0.000	0.000
255	A	583	HOH	0	0.037	0.021	32.565	0.001	0.001	0.000	0.000	0.000	0.000
256	A	584	HOH	0	0.059	0.043	34.959	0.001	0.001	0.000	0.000	0.000	0.000
257	A	586	HOH	0	-0.045	-0.026	31.648	0.000	0.000	0.000	0.000	0.000	0.000
258	A	587	HOH	0	0.047	0.036	29.160	0.000	0.000	0.000	0.000	0.000	0.000
259	A	588	HOH	0	-0.124	-0.109	27.429	0.000	0.000	0.000	0.000	0.000	0.000
260	A	589	HOH	0	0.060	0.054	27.872	0.001	0.001	0.000	0.000	0.000	0.000
261	A	590	HOH	0	-0.020	-0.011	31.024	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	592	HOH	0	0.025	0.014	24.980	0.001	0.001	0.000	0.000	0.000	0.000
263	A	594	HOH	0	-0.037	-0.023	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	597	HOH	0	-0.054	-0.044	36.156	0.000	0.000	0.000	0.000	0.000	0.000
265	A	599	HOH	0	-0.007	-0.005	40.218	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	600	HOH	0	0.028	0.032	41.012	0.000	0.000	0.000	0.000	0.000	0.000
267	A	602	HOH	0	-0.013	-0.018	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	603	HOH	0	-0.061	-0.057	31.274	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	604	HOH	0	0.021	0.033	37.307	0.000	0.000	0.000	0.000	0.000	0.000
270	A	606	HOH	0	-0.024	-0.018	42.789	0.000	0.000	0.000	0.000	0.000	0.000
271	A	607	HOH	0	-0.023	-0.048	36.564	0.000	0.000	0.000	0.000	0.000	0.000
272	A	608	HOH	0	-0.065	-0.039	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	611	HOH	0	-0.036	-0.019	40.880	0.000	0.000	0.000	0.000	0.000	0.000
274	A	614	HOH	0	-0.061	-0.072	44.147	0.000	0.000	0.000	0.000	0.000	0.000
275	A	617	HOH	0	-0.009	-0.025	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	619	HOH	0	-0.048	-0.027	33.840	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	620	HOH	0	-0.035	-0.024	34.504	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	624	HOH	0	0.026	0.011	23.455	0.003	0.003	0.000	0.000	0.000	0.000
279	A	625	HOH	0	-0.002	0.006	25.447	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	626	HOH	0	-0.042	-0.019	24.776	0.001	0.001	0.000	0.000	0.000	0.000
281	A	627	HOH	0	-0.006	-0.012	21.208	0.002	0.002	0.000	0.000	0.000	0.000
282	A	628	HOH	0	-0.065	-0.041	37.259	0.000	0.000	0.000	0.000	0.000	0.000
283	A	629	HOH	0	-0.048	-0.051	35.108	0.000	0.000	0.000	0.000	0.000	0.000
284	A	633	HOH	0	-0.011	-0.011	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	636	HOH	0	-0.036	-0.020	12.866	0.007	0.007	0.000	0.000	0.000	0.000
286	A	640	HOH	0	-0.046	-0.044	24.433	0.000	0.000	0.000	0.000	0.000	0.000
287	A	642	HOH	0	0.025	0.016	20.141	0.003	0.003	0.000	0.000	0.000	0.000
288	A	643	HOH	0	-0.027	-0.026	26.535	0.000	0.000	0.000	0.000	0.000	0.000
289	A	645	HOH	0	-0.058	-0.043	17.001	0.006	0.006	0.000	0.000	0.000	0.000
290	A	646	HOH	0	-0.041	-0.029	8.417	0.062	0.062	0.000	0.000	0.000	0.000
291	A	647	HOH	0	-0.036	-0.030	12.444	0.038	0.038	0.000	0.000	0.000	0.000
292	A	649	HOH	0	-0.032	-0.032	11.713	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	653	HOH	0	-0.040	-0.020	14.373	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	654	HOH	0	0.021	0.014	36.443	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	656	HOH	0	-0.040	-0.025	21.617	0.000	0.000	0.000	0.000	0.000	0.000
296	A	657	HOH	0	0.002	0.000	7.994	0.030	0.030	0.000	0.000	0.000	0.000
297	A	658	HOH	0	-0.038	-0.038	9.542	0.051	0.051	0.000	0.000	0.000	0.000
298	A	659	HOH	0	-0.019	-0.012	20.645	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	660	HOH	0	-0.027	-0.014	30.579	0.002	0.002	0.000	0.000	0.000	0.000
300	A	661	HOH	0	0.024	0.017	26.484	0.000	0.000	0.000	0.000	0.000	0.000
301	A	662	HOH	0	-0.051	-0.049	22.870	0.004	0.004	0.000	0.000	0.000	0.000
302	A	663	HOH	0	-0.050	-0.038	19.719	0.000	0.000	0.000	0.000	0.000	0.000
303	A	664	HOH	0	-0.027	-0.029	17.996	0.002	0.002	0.000	0.000	0.000	0.000
304	A	665	HOH	0	-0.023	-0.019	11.182	0.007	0.007	0.000	0.000	0.000	0.000
305	A	667	HOH	0	-0.051	-0.041	2.575	0.845	1.448	0.468	-0.571	-0.500	-0.004
306	A	673	HOH	0	0.003	-0.002	22.666	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	675	HOH	0	0.011	-0.005	19.287	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	677	HOH	0	-0.041	-0.027	11.095	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	683	HOH	0	-0.006	-0.016	13.294	0.000	0.000	0.000	0.000	0.000	0.000
310	A	684	HOH	0	-0.019	-0.016	15.839	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	685	HOH	0	-0.051	-0.024	28.296	0.001	0.001	0.000	0.000	0.000	0.000
312	A	693	HOH	0	-0.026	-0.040	36.248	0.000	0.000	0.000	0.000	0.000	0.000
313	A	695	HOH	0	-0.020	-0.012	31.384	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	696	HOH	0	-0.047	-0.027	27.143	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	697	HOH	0	-0.001	-0.014	23.858	0.002	0.002	0.000	0.000	0.000	0.000
316	A	698	HOH	0	-0.046	-0.039	29.698	0.002	0.002	0.000	0.000	0.000	0.000
317	A	700	HOH	0	-0.053	-0.036	44.715	0.000	0.000	0.000	0.000	0.000	0.000
318	A	701	HOH	0	-0.013	-0.010	44.515	0.000	0.000	0.000	0.000	0.000	0.000
319	A	702	HOH	0	-0.063	-0.040	43.678	0.000	0.000	0.000	0.000	0.000	0.000
320	A	703	HOH	0	0.027	0.021	16.926	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	705	HOH	0	-0.056	-0.050	39.116	0.001	0.001	0.000	0.000	0.000	0.000
322	A	710	HOH	0	-0.009	-0.002	39.751	0.000	0.000	0.000	0.000	0.000	0.000
323	A	712	HOH	0	-0.051	-0.032	24.308	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	715	HOH	0	-0.004	-0.002	12.271	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	722	HOH	0	-0.010	-0.003	19.392	0.005	0.005	0.000	0.000	0.000	0.000
326	A	726	HOH	0	-0.066	-0.033	10.552	0.005	0.005	0.000	0.000	0.000	0.000
327	A	735	HOH	0	-0.030	-0.034	19.652	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	736	HOH	0	-0.010	-0.061	20.827	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	738	HOH	0	-0.074	-0.059	25.433	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	739	HOH	0	0.013	0.003	28.905	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	745	HOH	0	-0.069	-0.058	22.072	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	746	HOH	0	0.009	0.009	18.184	0.007	0.007	0.000	0.000	0.000	0.000
333	A	753	HOH	0	0.015	0.003	28.137	0.000	0.000	0.000	0.000	0.000	0.000
334	A	764	HOH	0	-0.004	-0.009	26.507	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	767	HOH	0	-0.047	-0.030	31.634	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	768	HOH	0	0.043	0.024	34.302	0.001	0.001	0.000	0.000	0.000	0.000
337	A	769	HOH	0	-0.013	-0.016	34.945	0.000	0.000	0.000	0.000	0.000	0.000
338	A	771	HOH	0	-0.011	-0.003	29.379	0.000	0.000	0.000	0.000	0.000	0.000
339	A	780	HOH	0	-0.038	-0.049	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	790	HOH	0	-0.032	-0.021	26.358	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	791	HOH	0	0.004	-0.015	38.875	0.001	0.001	0.000	0.000	0.000	0.000
342	A	794	HOH	0	0.111	0.104	38.055	0.001	0.001	0.000	0.000	0.000	0.000
343	A	795	HOH	0	0.022	0.008	20.204	0.003	0.003	0.000	0.000	0.000	0.000
344	A	797	HOH	0	0.034	0.021	19.460	0.001	0.001	0.000	0.000	0.000	0.000
345	A	800	HOH	0	-0.021	-0.019	52.385	0.000	0.000	0.000	0.000	0.000	0.000
346	A	801	HOH	0	-0.037	-0.024	14.308	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	802	HOH	0	0.036	0.033	6.731	0.119	0.119	0.000	0.000	0.000	0.000
348	A	808	HOH	0	-0.054	-0.039	31.738	0.000	0.000	0.000	0.000	0.000	0.000
349	A	809	HOH	0	-0.005	0.005	23.709	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	811	HOH	0	-0.034	-0.017	21.994	0.003	0.003	0.000	0.000	0.000	0.000
351	A	815	HOH	0	-0.047	-0.030	31.009	0.002	0.002	0.000	0.000	0.000	0.000
352	A	823	HOH	0	-0.086	-0.097	31.795	0.001	0.001	0.000	0.000	0.000	0.000
353	A	826	HOH	0	-0.032	-0.028	27.549	0.002	0.002	0.000	0.000	0.000	0.000
354	A	834	HOH	0	-0.026	-0.023	42.782	0.000	0.000	0.000	0.000	0.000	0.000
355	A	844	HOH	0	-0.030	-0.017	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	846	HOH	0	0.020	0.011	37.334	0.000	0.000	0.000	0.000	0.000	0.000
357	A	847	HOH	0	-0.046	-0.030	28.658	0.000	0.000	0.000	0.000	0.000	0.000
358	A	852	HOH	0	-0.027	-0.013	31.059	0.001	0.001	0.000	0.000	0.000	0.000
359	A	856	HOH	0	-0.060	-0.035	44.237	0.000	0.000	0.000	0.000	0.000	0.000
360	A	859	HOH	0	-0.049	-0.023	36.290	0.001	0.001	0.000	0.000	0.000	0.000
361	A	862	HOH	0	0.024	-0.014	8.235	0.002	0.002	0.000	0.000	0.000	0.000
362	A	900	HOH	0	-0.104	-0.257	19.990	0.003	0.003	0.000	0.000	0.000	0.000
363	A	901	HOH	0	0.145	0.131	18.615	0.007	0.007	0.000	0.000	0.000	0.000

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