FMO DATABASE

FMODB ID: P7MYK

Calculation Name: 1JYK-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JYK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2018-09-06

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	368
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3715850.574433
FMO2-HF: Nuclear repulsion	3612467.89475
FMO2-HF: Total energy	-103382.679682
FMO2-MP2: Total energy	-103686.574619

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
2.53	3.562	1.648	-1.47	-1.211	-0.003

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.006

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	4	ILE	0	-0.030	0.021	3.845	1.057	1.964	-0.011	-0.418	-0.479	0.000
4	A	5	ARG	1	0.852	0.946	6.054	0.990	0.990	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.007	0.017	8.809	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.798	0.872	7.505	1.219	1.219	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.006	0.006	12.570	0.057	0.057	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.018	0.031	12.274	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.006	0.002	16.246	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.007	0.001	18.627	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.026	0.013	21.795	0.015	0.015	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.031	0.026	24.745	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.027	0.022	26.369	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.107	0.038	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.013	0.022	31.662	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.054	0.037	32.969	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.860	0.941	30.699	0.031	0.031	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.035	0.009	32.802	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.933	1.013	37.074	0.026	0.026	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.049	-0.056	40.131	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.064	0.035	37.316	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.004	-0.002	34.293	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.957	-0.964	37.112	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.008	-0.026	39.185	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.026	0.034	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.013	0.028	30.723	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.918	0.906	27.858	0.051	0.051	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.010	0.005	27.330	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.045	-0.026	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.004	0.032	32.015	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.032	-0.028	33.776	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.003	0.007	33.815	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.004	-0.006	36.176	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.052	-0.029	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.861	0.921	31.047	0.067	0.067	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.027	-0.003	31.331	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.061	0.026	29.539	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.041	0.025	23.862	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.790	-0.880	26.078	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.009	-0.003	27.570	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.005	-0.007	23.313	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.006	0.002	22.622	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.740	-0.823	23.230	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.049	0.035	23.650	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.002	0.003	17.771	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.873	0.933	20.152	0.155	0.155	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.786	-0.838	21.902	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.890	0.964	19.404	0.065	0.065	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.017	0.024	18.520	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.054	-0.004	14.747	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.018	-0.014	16.837	0.029	0.029	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.836	-0.905	12.647	-0.547	-0.547	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.025	0.005	15.046	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.016	0.015	13.618	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.008	-0.006	17.738	0.018	0.018	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.019	0.016	17.816	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.009	-0.012	21.639	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.057	-0.017	25.373	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.095	-0.021	28.101	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.004	-0.015	31.133	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.938	0.979	28.382	0.084	0.084	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.790	-0.860	30.043	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.012	0.003	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.033	0.002	26.908	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.865	-0.927	28.454	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.071	-0.041	29.212	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.050	0.029	26.248	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.917	0.975	24.868	0.125	0.125	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.852	-0.921	25.990	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.837	0.951	28.665	0.083	0.083	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.044	-0.050	24.276	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.039	0.037	23.032	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.033	0.013	20.682	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.883	0.943	13.446	0.461	0.461	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.025	-0.010	20.582	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.016	0.004	18.081	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.037	-0.021	21.517	0.013	0.013	0.000	0.000	0.000	0.000
78	A	79	ASN	0	0.071	0.026	23.095	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.853	-0.886	24.706	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.923	0.998	26.249	0.066	0.066	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.037	-0.011	27.090	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.038	-0.031	27.991	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.929	-0.958	29.997	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.036	-0.022	25.127	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.059	0.058	26.153	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.054	-0.042	22.623	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.036	0.024	18.867	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.031	-0.067	19.399	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.029	-0.022	20.270	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.019	0.020	13.829	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.014	-0.012	15.461	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.020	-0.010	16.104	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.039	-0.015	14.027	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.823	0.909	12.318	0.098	0.098	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.877	-0.937	9.123	-0.329	-0.329	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.924	-0.963	8.152	-0.915	-0.915	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.053	-0.021	8.962	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.041	0.012	3.772	0.060	0.147	0.002	-0.028	-0.062	0.000
99	A	100	ASN	0	-0.031	-0.019	4.143	0.090	0.179	-0.001	-0.023	-0.064	0.000
100	A	101	SER	0	0.048	0.022	7.522	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.007	-0.030	10.657	0.098	0.098	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.002	0.016	13.963	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.037	-0.023	16.319	0.025	0.025	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.777	-0.859	19.934	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.003	-0.017	23.224	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.851	-0.896	25.541	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.039	0.016	25.331	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.021	0.000	28.166	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.040	-0.029	23.904	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.017	0.023	28.231	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.819	0.906	28.062	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.028	-0.037	23.133	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.005	0.034	22.261	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.017	0.027	18.350	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.860	0.896	17.306	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.020	0.007	14.153	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.791	-0.867	13.198	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.016	0.005	12.913	0.043	0.043	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.051	-0.033	10.478	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.890	0.950	10.736	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.016	-0.004	11.129	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.043	-0.004	12.745	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.007	-0.025	16.208	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.026	-0.022	17.026	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.006	-0.006	21.602	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.023	0.022	24.826	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.089	-0.058	28.472	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.818	0.905	31.402	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.878	-0.938	33.653	0.015	0.015	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.945	-0.981	36.978	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.077	-0.020	33.683	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.045	-0.030	34.706	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.092	-0.052	32.402	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.760	-0.825	29.667	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.047	-0.033	22.909	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.020	-0.029	27.215	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.009	-0.002	21.895	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.009	0.011	25.346	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.069	-0.085	24.183	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.039	0.033	25.815	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.868	-0.941	26.856	0.071	0.071	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.846	-0.873	22.803	0.130	0.130	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.056	-0.039	22.275	0.014	0.014	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.827	0.944	17.565	-0.208	-0.208	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.003	-0.007	19.694	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.022	-0.010	20.937	0.015	0.015	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.827	-0.928	23.653	0.071	0.071	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.023	0.005	20.446	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.006	0.016	24.848	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.052	0.020	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.873	-0.892	30.801	0.021	0.021	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.054	0.021	33.183	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.973	0.993	34.803	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.018	0.021	35.085	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.020	0.015	31.956	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.853	0.921	27.006	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.049	0.032	27.433	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.024	0.008	21.809	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.013	-0.021	23.633	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.083	0.065	22.593	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.041	-0.018	19.386	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.003	-0.004	16.485	0.016	0.016	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.021	-0.008	9.546	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	165	TRP	0	0.037	0.024	10.085	0.079	0.079	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.706	-0.793	7.496	0.508	0.508	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.021	-0.009	2.363	0.101	-0.148	1.657	-0.888	-0.520	-0.002
167	A	168	PRO	0	0.021	0.011	4.211	-0.182	-0.142	-0.001	-0.009	-0.030	0.000
168	A	169	THR	0	0.045	-0.011	6.482	-0.236	-0.236	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.004	0.011	6.152	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.908	-0.936	5.700	0.898	0.898	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.901	0.958	7.488	-0.496	-0.496	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.027	0.026	10.745	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.015	0.013	8.953	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.036	-0.011	11.757	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.017	-0.002	13.618	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.038	0.014	13.403	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.825	-0.897	14.260	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.905	0.941	17.071	-0.084	-0.084	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.058	0.037	19.420	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.024	0.007	20.001	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.068	-0.011	20.618	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.021	-0.014	23.195	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.049	-0.019	25.499	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.900	-0.943	25.015	0.026	0.026	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.016	-0.007	22.927	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.004	0.022	24.842	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.832	-0.921	27.310	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.067	0.001	22.693	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.030	0.017	23.383	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	191	TRP	0	0.007	-0.022	15.298	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.719	-0.831	18.544	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	ASN	0	0.002	-0.017	20.232	0.008	0.008	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.051	0.001	16.612	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.011	0.017	15.602	0.020	0.020	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.926	0.959	17.859	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.801	-0.884	21.424	0.043	0.043	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.026	-0.050	17.690	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.095	0.049	18.279	0.023	0.023	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.827	0.947	18.918	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.966	-0.965	16.325	0.197	0.197	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.052	-0.017	12.754	0.051	0.051	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.876	-0.921	13.500	0.299	0.299	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.004	-0.015	13.780	0.028	0.028	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.001	0.027	15.331	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.007	-0.001	18.470	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.948	-0.963	20.436	0.051	0.051	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.811	-0.871	22.252	0.035	0.035	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.027	0.021	23.995	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.837	-0.903	27.190	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.023	0.008	30.486	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.004	-0.007	32.390	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.017	0.008	27.537	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.019	0.007	24.314	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.055	-0.033	28.747	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.752	-0.862	29.568	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.052	-0.021	31.412	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.783	-0.912	32.018	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.044	-0.043	34.388	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.010	-0.015	37.841	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.029	-0.032	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.783	-0.865	36.155	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	223	TYR	0	0.028	0.025	36.801	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.940	0.964	38.327	0.021	0.021	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.985	0.998	40.318	0.012	0.012	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.059	0.047	34.473	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.751	-0.860	38.611	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.989	-0.976	40.635	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.076	-0.040	38.486	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.069	-0.044	35.617	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.866	0.956	39.741	0.016	0.016	0.000	0.000	0.000	0.000
231	A	232	NME	0	0.027	0.026	42.403	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	1001	HOH	0	-0.038	-0.022	22.502	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1002	HOH	0	-0.050	-0.032	33.487	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1003	HOH	0	0.003	0.006	21.321	0.004	0.004	0.000	0.000	0.000	0.000
235	A	1004	HOH	0	-0.006	-0.005	30.007	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	1005	HOH	0	-0.011	-0.015	18.820	0.007	0.007	0.000	0.000	0.000	0.000
237	A	1006	HOH	0	-0.024	-0.028	25.272	0.003	0.003	0.000	0.000	0.000	0.000
238	A	1007	HOH	0	-0.011	-0.020	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1008	HOH	0	-0.004	-0.007	26.722	0.002	0.002	0.000	0.000	0.000	0.000
240	A	1009	HOH	0	0.013	0.014	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1010	HOH	0	-0.037	-0.042	23.914	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	1011	HOH	0	-0.013	-0.005	31.671	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1012	HOH	0	0.006	0.000	28.154	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	1013	HOH	0	-0.042	-0.035	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1014	HOH	0	-0.004	0.007	28.439	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1015	HOH	0	-0.071	-0.060	31.335	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1016	HOH	0	0.026	0.003	11.296	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	1017	HOH	0	0.030	0.018	22.973	0.003	0.003	0.000	0.000	0.000	0.000
249	A	1018	HOH	0	-0.046	-0.052	37.041	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1019	HOH	0	-0.009	-0.012	38.233	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1020	HOH	0	-0.003	-0.015	18.018	0.006	0.006	0.000	0.000	0.000	0.000
252	A	1021	HOH	0	-0.013	-0.013	30.342	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1022	HOH	0	0.010	0.000	19.091	0.003	0.003	0.000	0.000	0.000	0.000
254	A	1023	HOH	0	-0.040	-0.034	20.178	0.001	0.001	0.000	0.000	0.000	0.000
255	A	1024	HOH	0	-0.020	-0.025	21.057	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1025	HOH	0	-0.032	-0.019	16.091	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1026	HOH	0	-0.033	-0.036	35.053	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1027	HOH	0	0.034	0.018	22.660	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	1028	HOH	0	-0.006	-0.002	23.364	0.003	0.003	0.000	0.000	0.000	0.000
260	A	1029	HOH	0	-0.009	-0.021	27.937	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1030	HOH	0	-0.032	-0.035	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	1031	HOH	0	0.030	0.017	21.390	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	1032	HOH	0	0.020	0.017	31.051	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1033	HOH	0	0.000	-0.017	24.266	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	1034	HOH	0	-0.006	-0.004	24.820	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	1035	HOH	0	-0.042	-0.025	35.633	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1037	HOH	0	-0.004	-0.006	13.755	0.008	0.008	0.000	0.000	0.000	0.000
268	A	1038	HOH	0	-0.077	-0.067	21.746	0.004	0.004	0.000	0.000	0.000	0.000
269	A	1040	HOH	0	0.002	-0.010	17.079	0.009	0.009	0.000	0.000	0.000	0.000
270	A	1041	HOH	0	-0.022	-0.010	22.382	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	1042	HOH	0	-0.041	-0.026	24.525	0.004	0.004	0.000	0.000	0.000	0.000
272	A	1043	HOH	0	-0.056	-0.050	30.079	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1044	HOH	0	-0.014	-0.017	27.931	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	1045	HOH	0	-0.026	-0.015	9.156	0.008	0.008	0.000	0.000	0.000	0.000
275	A	1046	HOH	0	-0.015	0.007	39.731	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1047	HOH	0	0.029	0.030	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1051	HOH	0	-0.028	-0.001	14.930	0.009	0.009	0.000	0.000	0.000	0.000
278	A	1052	HOH	0	0.032	0.016	36.553	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1053	HOH	0	-0.058	-0.040	29.213	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	1054	HOH	0	0.003	-0.003	26.289	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	1055	HOH	0	-0.044	-0.037	26.962	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	1056	HOH	0	0.049	0.033	34.205	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	1057	HOH	0	-0.059	-0.045	24.714	0.002	0.002	0.000	0.000	0.000	0.000
284	A	1058	HOH	0	-0.002	-0.013	5.431	0.303	0.303	0.000	0.000	0.000	0.000
285	A	1059	HOH	0	-0.012	-0.023	33.618	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1061	HOH	0	-0.026	-0.021	39.492	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1063	HOH	0	-0.014	-0.020	30.766	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1064	HOH	0	0.031	0.026	28.376	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1067	HOH	0	-0.046	-0.023	38.371	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1068	HOH	0	-0.022	-0.016	36.551	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1070	HOH	0	-0.046	-0.036	25.620	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	1074	HOH	0	-0.007	-0.011	25.551	0.002	0.002	0.000	0.000	0.000	0.000
293	A	1076	HOH	0	-0.062	-0.032	24.344	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1077	HOH	0	-0.082	-0.059	8.301	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	1078	HOH	0	-0.035	-0.019	43.904	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1079	HOH	0	-0.016	-0.016	3.943	-0.501	-0.343	0.002	-0.104	-0.056	-0.001
297	A	1083	HOH	0	-0.033	-0.023	31.333	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1084	HOH	0	-0.034	-0.018	22.927	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1085	HOH	0	-0.046	-0.047	19.876	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1086	HOH	0	-0.032	-0.017	14.491	0.013	0.013	0.000	0.000	0.000	0.000
301	A	1090	HOH	0	-0.007	-0.006	17.470	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	1091	HOH	0	0.039	0.042	19.554	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	1092	HOH	0	0.022	0.020	16.439	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	1093	HOH	0	-0.023	-0.019	14.956	0.009	0.009	0.000	0.000	0.000	0.000
305	A	1097	HOH	0	-0.014	-0.013	22.504	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1098	HOH	0	0.016	0.013	30.422	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1099	HOH	0	-0.019	-0.018	28.116	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1100	HOH	0	-0.011	-0.016	29.450	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1101	HOH	0	-0.066	-0.054	35.481	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1102	HOH	0	-0.060	-0.044	31.190	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1103	HOH	0	-0.036	-0.026	29.510	0.003	0.003	0.000	0.000	0.000	0.000
312	A	1105	HOH	0	0.037	0.021	35.508	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1106	HOH	0	-0.052	-0.045	11.203	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	1109	HOH	0	0.026	0.019	35.353	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	1110	HOH	0	-0.035	-0.020	31.952	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1112	HOH	0	-0.029	-0.021	33.978	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1121	HOH	0	-0.049	-0.043	40.730	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1122	HOH	0	-0.043	-0.033	29.770	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	1126	HOH	0	0.002	-0.012	30.118	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1127	HOH	0	0.010	0.009	40.011	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1129	HOH	0	-0.047	-0.020	38.539	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1132	HOH	0	-0.033	-0.028	36.735	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1134	HOH	0	0.006	0.011	37.328	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1136	HOH	0	-0.018	-0.011	23.895	0.002	0.002	0.000	0.000	0.000	0.000
325	A	1142	HOH	0	-0.023	-0.023	42.511	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1143	HOH	0	-0.039	-0.038	19.755	0.010	0.010	0.000	0.000	0.000	0.000
327	A	1155	HOH	0	-0.025	-0.014	39.482	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1159	HOH	0	-0.044	-0.025	25.529	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	1176	HOH	0	-0.043	-0.020	25.810	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1177	HOH	0	0.003	-0.006	20.203	0.004	0.004	0.000	0.000	0.000	0.000
331	A	1178	HOH	0	-0.008	-0.017	20.656	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	1179	HOH	0	-0.008	0.004	17.994	0.008	0.008	0.000	0.000	0.000	0.000
333	A	1180	HOH	0	0.009	0.007	23.577	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	1181	HOH	0	0.041	0.019	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	1183	HOH	0	-0.005	0.001	32.771	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	1184	HOH	0	-0.001	-0.007	39.944	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1186	HOH	0	-0.027	-0.020	42.663	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1187	HOH	0	-0.043	-0.042	23.170	0.003	0.003	0.000	0.000	0.000	0.000
339	A	1188	HOH	0	-0.005	-0.013	28.009	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1189	HOH	0	0.006	-0.020	29.820	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1190	HOH	0	-0.005	0.003	27.937	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1191	HOH	0	-0.042	-0.038	28.435	0.001	0.001	0.000	0.000	0.000	0.000
343	A	1192	HOH	0	-0.037	-0.051	26.394	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1196	HOH	0	-0.004	-0.013	19.272	0.007	0.007	0.000	0.000	0.000	0.000
345	A	1197	HOH	0	-0.011	-0.008	22.635	0.002	0.002	0.000	0.000	0.000	0.000
346	A	1199	HOH	0	-0.003	0.000	18.130	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	1201	HOH	0	-0.070	-0.060	16.261	0.004	0.004	0.000	0.000	0.000	0.000
348	A	1203	HOH	0	-0.003	-0.010	20.398	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1204	HOH	0	-0.048	-0.030	18.959	0.006	0.006	0.000	0.000	0.000	0.000
350	A	1205	HOH	0	-0.055	-0.049	33.610	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1207	HOH	0	0.012	-0.008	27.817	0.000	0.000	0.000	0.000	0.000	0.000
352	A	1211	HOH	0	-0.009	-0.001	30.366	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1213	HOH	0	0.002	0.006	24.542	0.002	0.002	0.000	0.000	0.000	0.000
354	A	1214	HOH	0	-0.048	-0.050	25.007	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	1219	HOH	0	-0.030	-0.022	34.684	0.001	0.001	0.000	0.000	0.000	0.000
356	A	1220	HOH	0	0.016	0.026	22.526	0.006	0.006	0.000	0.000	0.000	0.000
357	A	1221	HOH	0	-0.038	-0.032	37.921	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	1222	HOH	0	-0.047	-0.028	28.406	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	1223	HOH	0	-0.010	-0.013	21.498	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	1226	HOH	0	-0.014	0.006	29.559	0.002	0.002	0.000	0.000	0.000	0.000
361	A	1227	HOH	0	-0.020	-0.029	18.538	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	1228	HOH	0	-0.046	-0.047	15.263	0.004	0.004	0.000	0.000	0.000	0.000
363	A	1229	HOH	0	-0.030	-0.028	21.244	0.004	0.004	0.000	0.000	0.000	0.000
364	A	1230	HOH	0	-0.048	-0.056	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	1233	HOH	0	-0.045	-0.029	21.928	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	1235	HOH	0	-0.027	-0.042	33.466	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1236	HOH	0	0.017	0.013	11.972	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	1237	HOH	0	-0.028	-0.037	33.589	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)