FMO DATABASE

FMODB ID: XN2JQ

Calculation Name: 3N0U-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N0U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2E1

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	401
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3411440.439054
FMO2-HF: Nuclear repulsion	3312234.569523
FMO2-HF: Total energy	-99205.869531
FMO2-MP2: Total energy	-99494.490323

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.
-1.36	-0.639	-0.009	-0.343	-0.369	0

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 : 0.009 / q_NPA : -0.004

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].
3	A	0	HIS	0	0.073	0.053	3.874	1.043	1.724	-0.009	-0.296	-0.375
4	A	1	MET	0	0.060	0.026	6.781	0.007	0.007	0.000	0.000	0.000
5	A	2	GLU	-1	-0.837	-0.903	10.143	-0.332	-0.332	0.000	0.000	0.000
6	A	3	GLU	-1	-0.941	-0.962	7.569	-1.819	-1.819	0.000	0.000	0.000
7	A	4	LEU	0	0.007	0.009	10.333	0.080	0.080	0.000	0.000	0.000
8	A	5	LEU	0	0.017	0.001	11.779	0.072	0.072	0.000	0.000	0.000
9	A	6	LYS	1	0.932	0.972	13.807	0.484	0.484	0.000	0.000	0.000
10	A	7	GLU	-1	-0.827	-0.922	13.648	-0.331	-0.331	0.000	0.000	0.000
11	A	8	LEU	0	-0.024	-0.016	15.464	0.046	0.046	0.000	0.000	0.000
12	A	9	GLU	-1	-0.843	-0.921	17.600	-0.157	-0.157	0.000	0.000	0.000
13	A	10	ARG	1	0.866	0.955	14.439	0.430	0.430	0.000	0.000	0.000
14	A	11	ILE	0	0.001	0.024	19.221	0.022	0.022	0.000	0.000	0.000
15	A	12	ARG	1	0.753	0.859	21.652	0.161	0.161	0.000	0.000	0.000
16	A	13	GLU	-1	-0.905	-0.944	23.481	-0.101	-0.101	0.000	0.000	0.000
17	A	14	GLU	-1	-0.799	-0.866	24.155	-0.141	-0.141	0.000	0.000	0.000
18	A	15	ALA	0	0.005	0.008	23.800	0.011	0.011	0.000	0.000	0.000
19	A	16	LYS	1	0.893	0.948	25.874	0.097	0.097	0.000	0.000	0.000
20	A	17	PRO	0	0.028	0.023	27.997	0.007	0.007	0.000	0.000	0.000
21	A	18	LEU	0	-0.020	-0.003	27.405	0.007	0.007	0.000	0.000	0.000
22	A	19	VAL	0	-0.012	-0.009	25.161	0.007	0.007	0.000	0.000	0.000
23	A	20	GLU	-1	-0.797	-0.880	28.355	-0.062	-0.062	0.000	0.000	0.000
24	A	21	GLN	0	0.059	0.021	31.591	0.004	0.004	0.000	0.000	0.000
25	A	22	ARG	1	0.807	0.904	29.339	0.058	0.058	0.000	0.000	0.000
26	A	23	PHE	0	-0.009	-0.023	27.880	0.005	0.005	0.000	0.000	0.000
27	A	24	GLU	-1	-0.880	-0.927	32.228	-0.045	-0.045	0.000	0.000	0.000
28	A	25	GLU	-1	-0.859	-0.884	34.773	-0.038	-0.038	0.000	0.000	0.000
29	A	26	PHE	0	-0.027	-0.015	28.848	0.004	0.004	0.000	0.000	0.000
30	A	27	LYS	1	0.891	0.945	33.703	0.042	0.042	0.000	0.000	0.000
31	A	28	ARG	1	0.944	0.992	36.910	0.035	0.035	0.000	0.000	0.000
32	A	29	LEU	0	-0.091	-0.031	36.195	0.003	0.003	0.000	0.000	0.000
33	A	30	GLY	0	-0.001	-0.008	38.063	0.002	0.002	0.000	0.000	0.000
34	A	31	GLU	-1	-0.924	-0.958	39.192	-0.020	-0.020	0.000	0.000	0.000
35	A	32	GLU	-1	-0.796	-0.828	42.136	-0.019	-0.019	0.000	0.000	0.000
36	A	33	GLY	0	-0.043	0.008	42.366	0.001	0.001	0.000	0.000	0.000
37	A	34	THR	0	-0.073	-0.020	43.371	0.002	0.002	0.000	0.000	0.000
38	A	35	GLU	-1	-0.710	-0.869	43.812	-0.006	-0.006	0.000	0.000	0.000
39	A	36	GLU	-1	-0.803	-0.875	43.498	-0.006	-0.006	0.000	0.000	0.000
40	A	37	ASP	-1	-0.801	-0.896	41.918	-0.015	-0.015	0.000	0.000	0.000
41	A	38	LEU	0	0.007	0.004	38.778	-0.001	-0.001	0.000	0.000	0.000
42	A	39	PHE	0	-0.010	-0.015	38.698	0.001	0.001	0.000	0.000	0.000
43	A	40	CYS	0	-0.047	-0.014	39.246	0.001	0.001	0.000	0.000	0.000
44	A	41	GLU	-1	-0.725	-0.825	33.403	-0.023	-0.023	0.000	0.000	0.000
45	A	42	LEU	0	-0.011	-0.007	34.497	0.001	0.001	0.000	0.000	0.000
46	A	43	SER	0	-0.010	-0.024	34.764	0.003	0.003	0.000	0.000	0.000
47	A	44	PHE	0	-0.003	0.007	29.623	0.002	0.002	0.000	0.000	0.000
48	A	45	CYS	0	-0.031	0.010	29.980	0.000	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.044	-0.007	30.454	0.003	0.003	0.000	0.000	0.000
50	A	47	LEU	0	0.001	-0.004	31.764	0.004	0.004	0.000	0.000	0.000
51	A	48	THR	0	0.040	0.019	27.673	0.003	0.003	0.000	0.000	0.000
52	A	49	ALA	0	-0.015	0.024	26.705	0.000	0.000	0.000	0.000	0.000
53	A	50	ASN	0	-0.085	-0.055	24.625	0.004	0.004	0.000	0.000	0.000
54	A	51	TRP	0	-0.068	-0.026	25.962	0.003	0.003	0.000	0.000	0.000
55	A	52	SER	0	0.015	0.015	25.494	-0.001	-0.001	0.000	0.000	0.000
56	A	53	ALA	0	0.082	0.034	26.086	0.003	0.003	0.000	0.000	0.000
57	A	54	GLU	-1	-0.951	-0.963	27.913	-0.034	-0.034	0.000	0.000	0.000
58	A	55	GLY	0	0.019	0.008	29.657	0.002	0.002	0.000	0.000	0.000
59	A	56	GLY	0	0.023	0.001	30.693	0.002	0.002	0.000	0.000	0.000
60	A	57	ILE	0	-0.015	-0.003	30.635	0.001	0.001	0.000	0.000	0.000
61	A	58	ARG	1	0.899	0.958	33.897	0.015	0.015	0.000	0.000	0.000
62	A	59	ALA	0	0.017	0.003	35.369	0.001	0.001	0.000	0.000	0.000
63	A	60	GLN	0	0.002	0.008	35.813	-0.001	-0.001	0.000	0.000	0.000
64	A	61	LYS	1	0.862	0.941	37.943	0.023	0.023	0.000	0.000	0.000
65	A	62	GLU	-1	-0.899	-0.950	39.910	-0.012	-0.012	0.000	0.000	0.000
66	A	63	ILE	0	-0.055	-0.016	39.630	0.001	0.001	0.000	0.000	0.000
67	A	64	GLY	0	0.018	0.021	41.728	0.001	0.001	0.000	0.000	0.000
68	A	65	LYS	1	0.911	0.919	43.044	0.011	0.011	0.000	0.000	0.000
69	A	66	GLY	0	0.030	0.024	45.231	0.001	0.001	0.000	0.000	0.000
70	A	67	PHE	0	0.018	-0.014	38.154	0.002	0.002	0.000	0.000	0.000
71	A	68	VAL	0	-0.038	-0.011	43.100	0.002	0.002	0.000	0.000	0.000
72	A	69	HIS	0	0.017	0.003	45.884	0.002	0.002	0.000	0.000	0.000
73	A	70	LEU	0	-0.004	0.029	45.348	0.000	0.000	0.000	0.000	0.000
74	A	71	PRO	0	0.042	0.038	47.469	0.001	0.001	0.000	0.000	0.000
75	A	72	LEU	0	0.005	-0.005	43.340	0.000	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.947	-0.965	45.228	0.006	0.006	0.000	0.000	0.000
77	A	74	GLU	-1	-0.752	-0.866	46.372	0.002	0.002	0.000	0.000	0.000
78	A	75	LEU	0	-0.055	-0.021	41.512	-0.001	-0.001	0.000	0.000	0.000
79	A	76	ALA	0	0.006	-0.019	41.516	0.000	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.883	-0.940	41.768	0.003	0.003	0.000	0.000	0.000
81	A	78	LYS	1	0.970	0.995	42.874	0.005	0.005	0.000	0.000	0.000
82	A	79	LEU	0	-0.061	-0.037	37.147	-0.001	-0.001	0.000	0.000	0.000
83	A	80	ARG	1	0.868	0.933	38.059	-0.007	-0.007	0.000	0.000	0.000
84	A	81	GLU	-1	-0.879	-0.932	39.179	-0.004	-0.004	0.000	0.000	0.000
85	A	82	VAL	0	-0.064	-0.008	36.618	-0.001	-0.001	0.000	0.000	0.000
86	A	83	GLY	0	0.020	-0.001	35.317	-0.002	-0.002	0.000	0.000	0.000
87	A	84	HIS	0	-0.095	-0.035	31.705	0.003	0.003	0.000	0.000	0.000
88	A	85	ARG	1	0.967	0.973	26.755	-0.010	-0.010	0.000	0.000	0.000
89	A	86	TYR	0	-0.083	-0.050	29.397	0.004	0.004	0.000	0.000	0.000
90	A	87	PRO	0	0.056	0.035	34.841	0.000	0.000	0.000	0.000	0.000
91	A	88	GLN	0	0.051	0.027	37.912	-0.001	-0.001	0.000	0.000	0.000
92	A	89	LYS	1	0.862	0.936	35.688	-0.020	-0.020	0.000	0.000	0.000
93	A	90	ARG	1	0.861	0.918	30.267	-0.017	-0.017	0.000	0.000	0.000
94	A	91	ALA	0	0.064	0.040	36.689	-0.001	-0.001	0.000	0.000	0.000
95	A	92	GLU	-1	-0.810	-0.907	40.154	0.015	0.015	0.000	0.000	0.000
96	A	93	PHE	0	-0.014	-0.018	33.564	0.001	0.001	0.000	0.000	0.000
97	A	94	ILE	0	-0.001	0.006	37.183	-0.001	-0.001	0.000	0.000	0.000
98	A	95	VAL	0	0.061	0.029	40.063	-0.001	-0.001	0.000	0.000	0.000
99	A	96	GLU	-1	-0.889	-0.892	40.760	0.015	0.015	0.000	0.000	0.000
100	A	97	ASN	0	0.002	-0.002	37.123	0.001	0.001	0.000	0.000	0.000
101	A	98	ARG	1	0.850	0.931	41.499	-0.002	-0.002	0.000	0.000	0.000
102	A	99	LYS	1	0.884	0.956	41.029	-0.012	-0.012	0.000	0.000	0.000
103	A	100	LEU	0	-0.081	-0.056	39.491	0.000	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.003	0.015	43.677	-0.001	-0.001	0.000	0.000	0.000
105	A	102	GLY	0	-0.013	-0.005	45.744	0.001	0.001	0.000	0.000	0.000
106	A	103	LYS	1	0.898	0.943	43.599	-0.003	-0.003	0.000	0.000	0.000
107	A	104	LEU	0	-0.008	-0.001	39.248	0.000	0.000	0.000	0.000	0.000
108	A	105	LYS	1	0.941	0.988	40.903	0.010	0.010	0.000	0.000	0.000
109	A	106	ASN	0	0.041	0.047	42.278	0.000	0.000	0.000	0.000	0.000
110	A	107	LEU	0	0.026	0.014	38.110	0.000	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.022	0.004	36.962	0.000	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.854	0.961	37.744	0.016	0.016	0.000	0.000	0.000
113	A	110	GLY	0	-0.013	0.014	39.497	0.000	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.799	-0.898	35.066	-0.006	-0.006	0.000	0.000	0.000
115	A	112	PRO	0	0.087	0.045	31.805	0.003	0.003	0.000	0.000	0.000
116	A	113	PHE	0	-0.034	-0.013	27.596	0.004	0.004	0.000	0.000	0.000
117	A	114	GLN	0	0.012	0.001	32.335	0.004	0.004	0.000	0.000	0.000
118	A	115	SER	0	0.024	-0.018	35.236	0.003	0.003	0.000	0.000	0.000
119	A	116	ARG	1	0.793	0.874	25.942	0.000	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.874	-0.926	32.534	0.019	0.019	0.000	0.000	0.000
121	A	118	PHE	0	0.090	0.039	33.673	0.003	0.003	0.000	0.000	0.000
122	A	119	LEU	0	0.435	0.403	33.683	0.002	0.002	0.000	0.000	0.000
123	A	120	VAL	0	0.297	0.245	30.123	0.002	0.002	0.000	0.000	0.000
124	A	121	ARG	1	1.007	0.979	32.927	-0.020	-0.020	0.000	0.000	0.000
125	A	122	ASN	0	-0.010	0.039	36.010	0.002	0.002	0.000	0.000	0.000
126	A	123	ALA	0	0.138	0.117	35.526	-0.001	-0.001	0.000	0.000	0.000
127	A	124	LYS	1	1.061	1.055	35.344	-0.016	-0.016	0.000	0.000	0.000
128	A	125	GLY	0	0.071	0.033	32.966	-0.002	-0.002	0.000	0.000	0.000
129	A	126	ILE	0	0.273	0.214	31.145	-0.001	-0.001	0.000	0.000	0.000
130	A	127	GLY	0	0.201	0.133	28.525	0.002	0.002	0.000	0.000	0.000
131	A	128	TRP	0	0.057	0.061	25.495	-0.004	-0.004	0.000	0.000	0.000
132	A	129	LYS	1	0.827	0.949	22.314	-0.023	-0.023	0.000	0.000	0.000
133	A	130	GLU	-1	-0.754	-0.899	25.071	0.015	0.015	0.000	0.000	0.000
134	A	131	ALA	0	-0.003	0.006	28.160	-0.004	-0.004	0.000	0.000	0.000
135	A	132	SER	0	-0.006	-0.017	25.856	-0.003	-0.003	0.000	0.000	0.000
136	A	133	HIS	0	-0.064	-0.032	26.617	0.000	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.041	0.004	27.933	-0.004	-0.004	0.000	0.000	0.000
138	A	135	LEU	0	-0.016	-0.006	30.961	-0.002	-0.002	0.000	0.000	0.000
139	A	136	ARG	1	0.802	0.915	24.817	0.045	0.045	0.000	0.000	0.000
140	A	137	ASN	0	-0.026	-0.015	29.589	-0.006	-0.006	0.000	0.000	0.000
141	A	138	THR	0	-0.063	-0.032	31.861	0.001	0.001	0.000	0.000	0.000
142	A	139	GLY	0	0.059	0.022	33.086	0.001	0.001	0.000	0.000	0.000
143	A	140	VAL	0	-0.009	0.008	30.333	-0.002	-0.002	0.000	0.000	0.000
144	A	141	GLU	-1	-0.732	-0.862	28.856	-0.054	-0.054	0.000	0.000	0.000
145	A	142	ASP	-1	-0.846	-0.915	27.416	-0.031	-0.031	0.000	0.000	0.000
146	A	143	LEU	0	-0.009	-0.001	26.080	0.003	0.003	0.000	0.000	0.000
147	A	144	ALA	0	0.036	0.026	20.766	-0.007	-0.007	0.000	0.000	0.000
148	A	145	ILE	0	-0.021	0.011	22.036	0.014	0.014	0.000	0.000	0.000
149	A	146	LEU	0	-0.020	-0.012	17.634	-0.005	-0.005	0.000	0.000	0.000
150	A	147	ASP	-1	-0.738	-0.890	18.781	-0.013	-0.013	0.000	0.000	0.000
151	A	148	LYS	1	0.917	0.930	16.794	-0.072	-0.072	0.000	0.000	0.000
152	A	149	HIS	0	0.002	0.020	14.809	0.028	0.028	0.000	0.000	0.000
153	A	150	VAL	0	0.098	0.053	13.959	-0.019	-0.019	0.000	0.000	0.000
154	A	151	LEU	0	-0.034	-0.018	13.476	-0.001	-0.001	0.000	0.000	0.000
155	A	152	ARG	1	0.913	0.947	10.767	0.029	0.029	0.000	0.000	0.000
156	A	153	LEU	0	0.010	0.022	9.110	-0.005	-0.005	0.000	0.000	0.000
157	A	154	MET	0	0.014	0.018	9.044	-0.076	-0.076	0.000	0.000	0.000
158	A	155	LYS	1	0.888	0.958	7.189	-0.808	-0.808	0.000	0.000	0.000
159	A	156	ARG	1	0.885	0.944	4.792	0.732	0.804	-0.001	-0.006	-0.065
160	A	157	HIS	0	-0.022	-0.012	4.064	-0.739	-0.771	0.001	-0.041	0.071
161	A	158	GLY	0	0.010	0.018	6.079	0.023	0.023	0.000	0.000	0.000
162	A	159	LEU	0	0.004	0.024	7.026	0.004	0.004	0.000	0.000	0.000
163	A	160	ILE	0	-0.036	-0.007	9.879	0.008	0.008	0.000	0.000	0.000
164	A	161	GLN	0	0.068	0.035	9.351	0.149	0.149	0.000	0.000	0.000
165	A	162	GLU	-1	-0.982	-0.991	10.268	0.359	0.359	0.000	0.000	0.000
166	A	163	ILE	0	-0.008	-0.010	11.110	-0.055	-0.055	0.000	0.000	0.000
167	A	164	PRO	0	0.029	0.019	14.144	0.002	0.002	0.000	0.000	0.000
168	A	165	LYS	1	0.888	0.956	15.985	-0.197	-0.197	0.000	0.000	0.000
169	A	166	GLY	0	0.029	0.020	20.239	-0.012	-0.012	0.000	0.000	0.000
170	A	167	TRP	0	-0.070	-0.029	18.316	0.014	0.014	0.000	0.000	0.000
171	A	168	SER	0	-0.018	-0.011	24.180	-0.002	-0.002	0.000	0.000	0.000
172	A	169	LYS	1	0.962	0.983	25.577	-0.022	-0.022	0.000	0.000	0.000
173	A	170	LYS	1	0.967	0.986	24.878	-0.060	-0.060	0.000	0.000	0.000
174	A	171	ARG	1	0.908	0.970	19.659	-0.096	-0.096	0.000	0.000	0.000
175	A	172	TYR	0	0.014	-0.017	21.180	0.007	0.007	0.000	0.000	0.000
176	A	173	LEU	0	0.015	0.013	22.158	-0.005	-0.005	0.000	0.000	0.000
177	A	174	TYR	0	-0.005	0.010	17.141	-0.014	-0.014	0.000	0.000	0.000
178	A	175	VAL	0	0.022	-0.003	16.097	-0.001	-0.001	0.000	0.000	0.000
179	A	176	GLU	-1	-0.697	-0.810	18.188	-0.016	-0.016	0.000	0.000	0.000
180	A	177	GLU	-1	-0.779	-0.860	20.688	-0.029	-0.029	0.000	0.000	0.000
181	A	178	ILE	0	-0.056	-0.020	14.518	-0.008	-0.008	0.000	0.000	0.000
182	A	179	LEU	0	-0.010	-0.016	15.374	-0.020	-0.020	0.000	0.000	0.000
183	A	180	ARG	1	0.871	0.935	17.635	0.021	0.021	0.000	0.000	0.000
184	A	181	LYS	1	0.843	0.919	18.559	0.006	0.006	0.000	0.000	0.000
185	A	182	VAL	0	-0.027	-0.009	14.521	-0.015	-0.015	0.000	0.000	0.000
186	A	183	ALA	0	0.005	0.008	17.569	-0.016	-0.016	0.000	0.000	0.000
187	A	184	GLU	-1	-0.911	-0.963	20.462	-0.063	-0.063	0.000	0.000	0.000
188	A	185	ALA	0	-0.012	0.002	18.349	-0.002	-0.002	0.000	0.000	0.000
189	A	186	PHE	0	0.000	0.000	19.202	-0.008	-0.008	0.000	0.000	0.000
190	A	187	GLY	0	0.043	0.039	20.964	0.002	0.002	0.000	0.000	0.000
191	A	188	GLU	-1	-0.833	-0.904	23.190	-0.090	-0.090	0.000	0.000	0.000
192	A	189	SER	0	-0.014	0.008	24.142	0.000	0.000	0.000	0.000	0.000
193	A	190	PRO	0	0.015	0.007	22.752	-0.008	-0.008	0.000	0.000	0.000
194	A	191	GLY	0	-0.022	-0.015	23.348	-0.004	-0.004	0.000	0.000	0.000
195	A	192	LYS	1	0.877	0.938	25.541	0.062	0.062	0.000	0.000	0.000
196	A	193	PHE	0	0.010	0.016	16.652	-0.010	-0.010	0.000	0.000	0.000
197	A	194	ASP	-1	-0.733	-0.840	20.366	-0.075	-0.075	0.000	0.000	0.000
198	A	195	LEU	0	0.008	0.012	20.901	-0.007	-0.007	0.000	0.000	0.000
199	A	196	TYR	0	0.040	0.010	20.435	-0.009	-0.009	0.000	0.000	0.000
200	A	197	LEU	0	-0.009	-0.013	15.065	-0.020	-0.020	0.000	0.000	0.000
201	A	198	TRP	0	-0.093	-0.052	17.363	-0.016	-0.016	0.000	0.000	0.000
202	A	199	TYR	0	-0.038	-0.022	19.731	0.009	0.009	0.000	0.000	0.000
203	A	200	LEU	0	-0.001	-0.004	14.034	-0.006	-0.006	0.000	0.000	0.000
204	A	201	VAL	0	-0.099	-0.017	16.616	-0.012	-0.012	0.000	0.000	0.000
205	A	202	LYS	1	0.902	0.940	18.008	0.081	0.081	0.000	0.000	0.000
206	A	203	GLY	0	0.083	0.069	21.182	0.010	0.010	0.000	0.000	0.000
207	A	204	LYS	1	0.855	0.935	23.063	0.088	0.088	0.000	0.000	0.000
208	A	205	VAL	0	0.046	0.028	23.964	-0.008	-0.008	0.000	0.000	0.000
209	A	206	ASP	-1	-0.798	-0.854	26.057	-0.052	-0.052	0.000	0.000	0.000
210	A	207	LYS	0	0.159	0.081	27.342	-0.011	-0.011	0.000	0.000	0.000
211	A	208	NA+	1	-1.035	-0.443	34.071	-0.019	-0.019	0.000	0.000	0.000
212	A	209	HOH	0	-0.070	-0.047	31.554	0.001	0.001	0.000	0.000	0.000
213	A	210	HOH	0	-0.020	-0.013	26.411	-0.001	-0.001	0.000	0.000	0.000
214	A	211	HOH	0	-0.035	-0.029	29.372	0.003	0.003	0.000	0.000	0.000
215	A	212	HOH	0	-0.050	-0.045	40.825	0.000	0.000	0.000	0.000	0.000
216	A	213	HOH	0	0.032	0.012	34.055	-0.001	-0.001	0.000	0.000	0.000
217	A	214	HOH	0	-0.035	-0.032	20.701	-0.003	-0.003	0.000	0.000	0.000
218	A	215	HOH	0	-0.001	-0.009	27.235	0.000	0.000	0.000	0.000	0.000
219	A	216	HOH	0	-0.036	-0.021	34.071	-0.001	-0.001	0.000	0.000	0.000
220	A	217	HOH	0	0.030	0.010	21.153	-0.002	-0.002	0.000	0.000	0.000
221	A	218	HOH	0	-0.023	-0.020	24.052	0.005	0.005	0.000	0.000	0.000
222	A	219	HOH	0	0.048	0.035	48.710	0.000	0.000	0.000	0.000	0.000
223	A	220	HOH	0	0.010	-0.001	38.526	0.001	0.001	0.000	0.000	0.000
224	A	221	HOH	0	0.014	-0.006	47.306	0.000	0.000	0.000	0.000	0.000
225	A	222	HOH	0	-0.006	-0.012	24.744	0.001	0.001	0.000	0.000	0.000
226	A	224	HOH	0	-0.037	-0.035	24.072	-0.002	-0.002	0.000	0.000	0.000
227	A	226	HOH	0	0.069	0.038	30.714	0.002	0.002	0.000	0.000	0.000
228	A	227	HOH	0	-0.023	-0.019	38.704	0.001	0.001	0.000	0.000	0.000
229	A	229	HOH	0	-0.019	0.001	27.650	-0.003	-0.003	0.000	0.000	0.000
230	A	230	HOH	0	-0.016	-0.004	45.797	0.000	0.000	0.000	0.000	0.000
231	A	231	HOH	0	-0.011	-0.023	20.651	-0.004	-0.004	0.000	0.000	0.000
232	A	232	HOH	0	-0.009	-0.017	23.052	0.006	0.006	0.000	0.000	0.000
233	A	233	HOH	0	-0.005	0.008	37.994	0.000	0.000	0.000	0.000	0.000
234	A	234	HOH	0	-0.016	-0.013	29.708	0.003	0.003	0.000	0.000	0.000
235	A	235	HOH	0	0.023	0.013	30.806	0.001	0.001	0.000	0.000	0.000
236	A	236	HOH	0	0.007	0.003	33.160	0.000	0.000	0.000	0.000	0.000
237	A	237	HOH	0	0.025	0.016	24.052	0.002	0.002	0.000	0.000	0.000
238	A	238	HOH	0	0.003	-0.018	35.308	0.001	0.001	0.000	0.000	0.000
239	A	239	HOH	0	0.015	0.032	26.498	-0.002	-0.002	0.000	0.000	0.000
240	A	240	HOH	0	0.008	-0.008	21.476	-0.004	-0.004	0.000	0.000	0.000
241	A	241	HOH	0	-0.009	-0.005	32.548	-0.001	-0.001	0.000	0.000	0.000
242	A	242	HOH	0	0.005	0.006	20.043	0.000	0.000	0.000	0.000	0.000
243	A	244	HOH	0	0.037	0.022	48.958	0.000	0.000	0.000	0.000	0.000
244	A	246	HOH	0	-0.021	-0.015	38.522	0.001	0.001	0.000	0.000	0.000
245	A	247	HOH	0	-0.009	-0.005	22.698	0.000	0.000	0.000	0.000	0.000
246	A	248	HOH	0	0.024	0.015	32.824	0.001	0.001	0.000	0.000	0.000
247	A	249	HOH	0	0.001	-0.003	43.703	-0.001	-0.001	0.000	0.000	0.000
248	A	250	HOH	0	0.006	0.006	49.967	0.000	0.000	0.000	0.000	0.000
249	A	252	HOH	0	-0.008	0.004	34.146	0.001	0.001	0.000	0.000	0.000
250	A	253	HOH	0	-0.011	-0.019	49.765	0.000	0.000	0.000	0.000	0.000
251	A	254	HOH	0	0.010	0.013	31.631	0.002	0.002	0.000	0.000	0.000
252	A	256	HOH	0	0.002	-0.002	23.408	0.003	0.003	0.000	0.000	0.000
253	A	257	HOH	0	-0.047	-0.031	46.172	0.000	0.000	0.000	0.000	0.000
254	A	258	HOH	0	-0.033	-0.024	42.434	0.001	0.001	0.000	0.000	0.000
255	A	259	HOH	0	0.002	-0.003	28.540	0.000	0.000	0.000	0.000	0.000
256	A	260	HOH	0	-0.033	-0.021	23.631	0.000	0.000	0.000	0.000	0.000
257	A	261	HOH	0	0.038	0.026	27.609	0.003	0.003	0.000	0.000	0.000
258	A	262	HOH	0	-0.008	-0.004	20.131	-0.005	-0.005	0.000	0.000	0.000
259	A	263	HOH	0	0.024	0.020	19.835	0.000	0.000	0.000	0.000	0.000
260	A	264	HOH	0	0.030	0.012	19.169	-0.006	-0.006	0.000	0.000	0.000
261	A	265	HOH	0	-0.064	-0.047	23.996	-0.001	-0.001	0.000	0.000	0.000
262	A	266	HOH	0	-0.013	-0.021	18.809	-0.005	-0.005	0.000	0.000	0.000
263	A	267	HOH	0	-0.016	-0.031	20.489	0.001	0.001	0.000	0.000	0.000
264	A	268	HOH	0	-0.008	-0.006	46.651	0.000	0.000	0.000	0.000	0.000
265	A	269	HOH	0	-0.038	-0.030	33.401	0.001	0.001	0.000	0.000	0.000
266	A	271	HOH	0	0.011	0.009	29.787	0.001	0.001	0.000	0.000	0.000
267	A	272	HOH	0	0.035	0.028	45.806	0.000	0.000	0.000	0.000	0.000
268	A	273	HOH	0	0.069	0.048	36.365	0.000	0.000	0.000	0.000	0.000
269	A	274	HOH	0	-0.071	-0.057	38.866	0.000	0.000	0.000	0.000	0.000
270	A	275	HOH	0	0.018	0.022	32.395	-0.001	-0.001	0.000	0.000	0.000
271	A	276	HOH	0	-0.039	-0.025	21.425	0.005	0.005	0.000	0.000	0.000
272	A	277	HOH	0	0.048	0.006	31.981	-0.001	-0.001	0.000	0.000	0.000
273	A	278	HOH	0	0.032	0.021	18.672	-0.004	-0.004	0.000	0.000	0.000
274	A	279	HOH	0	-0.015	-0.033	46.311	0.000	0.000	0.000	0.000	0.000
275	A	281	HOH	0	-0.043	-0.036	16.018	0.011	0.011	0.000	0.000	0.000
276	A	282	HOH	0	0.010	0.001	22.501	-0.003	-0.003	0.000	0.000	0.000
277	A	283	HOH	0	-0.007	-0.001	50.686	0.000	0.000	0.000	0.000	0.000
278	A	284	HOH	0	-0.053	-0.033	22.972	0.006	0.006	0.000	0.000	0.000
279	A	285	HOH	0	-0.039	-0.027	13.020	-0.002	-0.002	0.000	0.000	0.000
280	A	286	HOH	0	-0.025	-0.031	32.723	0.000	0.000	0.000	0.000	0.000
281	A	289	HOH	0	0.029	0.023	30.020	0.000	0.000	0.000	0.000	0.000
282	A	290	HOH	0	-0.058	-0.068	29.528	0.000	0.000	0.000	0.000	0.000
283	A	291	HOH	0	0.049	0.027	29.705	0.000	0.000	0.000	0.000	0.000
284	A	293	HOH	0	-0.004	-0.008	11.912	0.034	0.034	0.000	0.000	0.000
285	A	294	HOH	0	-0.034	-0.028	36.981	-0.001	-0.001	0.000	0.000	0.000
286	A	295	HOH	0	0.012	0.001	27.160	0.003	0.003	0.000	0.000	0.000
287	A	296	HOH	0	-0.024	-0.019	42.346	0.000	0.000	0.000	0.000	0.000
288	A	299	HOH	0	-0.008	-0.006	37.329	0.000	0.000	0.000	0.000	0.000
289	A	300	HOH	0	-0.036	-0.025	35.723	-0.001	-0.001	0.000	0.000	0.000
290	A	301	HOH	0	0.010	0.022	25.003	0.004	0.004	0.000	0.000	0.000
291	A	302	HOH	0	-0.037	-0.029	48.651	0.000	0.000	0.000	0.000	0.000
292	A	303	HOH	0	-0.070	-0.081	33.515	0.001	0.001	0.000	0.000	0.000
293	A	304	HOH	0	0.021	0.013	24.538	-0.003	-0.003	0.000	0.000	0.000
294	A	305	HOH	0	0.011	0.007	34.809	-0.001	-0.001	0.000	0.000	0.000
295	A	306	HOH	0	0.003	0.000	52.106	0.000	0.000	0.000	0.000	0.000
296	A	310	HOH	0	-0.012	-0.014	24.673	0.001	0.001	0.000	0.000	0.000
297	A	318	HOH	0	-0.048	-0.042	18.395	0.005	0.005	0.000	0.000	0.000
298	A	322	HOH	0	-0.013	-0.018	38.780	0.000	0.000	0.000	0.000	0.000
299	A	323	HOH	0	-0.043	-0.055	41.782	0.000	0.000	0.000	0.000	0.000
300	A	324	HOH	0	-0.026	-0.037	44.637	0.000	0.000	0.000	0.000	0.000
301	A	325	HOH	0	-0.028	-0.021	47.014	0.000	0.000	0.000	0.000	0.000
302	A	326	HOH	0	-0.037	-0.027	25.448	0.002	0.002	0.000	0.000	0.000
303	A	335	HOH	0	-0.001	-0.003	25.459	0.003	0.003	0.000	0.000	0.000
304	A	336	HOH	0	0.020	0.014	42.636	-0.001	-0.001	0.000	0.000	0.000
305	A	341	HOH	0	-0.009	-0.006	36.766	0.001	0.001	0.000	0.000	0.000
306	A	342	HOH	0	-0.018	-0.013	30.868	0.002	0.002	0.000	0.000	0.000
307	A	359	HOH	0	-0.027	-0.033	51.461	0.000	0.000	0.000	0.000	0.000
308	A	363	HOH	0	0.038	0.023	31.564	0.000	0.000	0.000	0.000	0.000
309	A	365	HOH	0	-0.006	-0.022	27.631	0.004	0.004	0.000	0.000	0.000
310	A	369	HOH	0	-0.002	-0.020	24.716	0.002	0.002	0.000	0.000	0.000
311	A	371	HOH	0	-0.025	-0.012	44.989	0.000	0.000	0.000	0.000	0.000
312	A	373	HOH	0	-0.045	-0.035	26.377	0.001	0.001	0.000	0.000	0.000
313	A	374	HOH	0	-0.030	-0.027	12.561	-0.013	-0.013	0.000	0.000	0.000
314	A	375	HOH	0	-0.055	-0.045	35.896	0.000	0.000	0.000	0.000	0.000
315	A	387	HOH	0	-0.085	-0.096	24.658	0.001	0.001	0.000	0.000	0.000
316	A	388	HOH	0	0.004	0.003	25.420	0.003	0.003	0.000	0.000	0.000
317	A	394	HOH	0	-0.008	-0.016	28.901	-0.002	-0.002	0.000	0.000	0.000
318	A	396	HOH	0	0.030	0.039	34.381	0.000	0.000	0.000	0.000	0.000
319	A	399	HOH	0	0.032	-0.007	35.596	-0.001	-0.001	0.000	0.000	0.000
320	A	401	HOH	0	-0.031	-0.029	6.515	0.114	0.114	0.000	0.000	0.000
321	A	404	HOH	0	0.028	0.014	23.368	0.002	0.002	0.000	0.000	0.000
322	A	410	HOH	0	0.034	0.044	24.558	0.004	0.004	0.000	0.000	0.000
323	A	411	HOH	0	-0.027	-0.026	25.898	0.002	0.002	0.000	0.000	0.000
324	A	413	HOH	0	-0.008	-0.018	23.636	0.001	0.001	0.000	0.000	0.000
325	A	424	HOH	0	-0.012	-0.033	48.314	0.000	0.000	0.000	0.000	0.000
326	A	425	HOH	0	-0.030	-0.020	23.972	0.003	0.003	0.000	0.000	0.000
327	A	434	HOH	0	0.017	0.006	30.390	0.000	0.000	0.000	0.000	0.000
328	A	435	HOH	0	-0.031	-0.034	28.341	0.001	0.001	0.000	0.000	0.000
329	A	436	HOH	0	-0.004	0.002	33.002	-0.001	-0.001	0.000	0.000	0.000
330	A	443	HOH	0	-0.021	-0.022	44.970	0.000	0.000	0.000	0.000	0.000
331	A	444	HOH	0	-0.021	-0.020	27.021	0.002	0.002	0.000	0.000	0.000
332	A	445	HOH	0	0.049	0.018	48.449	0.000	0.000	0.000	0.000	0.000
333	A	455	HOH	0	0.028	0.027	46.801	0.000	0.000	0.000	0.000	0.000
334	A	457	HOH	0	-0.017	-0.011	48.019	0.000	0.000	0.000	0.000	0.000
335	A	470	HOH	0	0.014	0.008	48.635	0.000	0.000	0.000	0.000	0.000
336	A	476	HOH	0	-0.003	-0.011	29.361	0.002	0.002	0.000	0.000	0.000
337	A	478	HOH	0	0.026	0.018	47.504	0.000	0.000	0.000	0.000	0.000
338	A	479	HOH	0	0.033	0.020	46.398	0.000	0.000	0.000	0.000	0.000
339	A	481	HOH	0	0.048	0.021	21.204	0.002	0.002	0.000	0.000	0.000
340	A	483	HOH	0	-0.029	-0.033	14.744	-0.004	-0.004	0.000	0.000	0.000
341	A	485	HOH	0	0.038	0.018	10.553	-0.022	-0.022	0.000	0.000	0.000
342	A	486	HOH	0	-0.029	-0.012	20.341	-0.001	-0.001	0.000	0.000	0.000
343	A	491	HOH	0	0.034	0.021	15.148	0.005	0.005	0.000	0.000	0.000
344	A	496	HOH	0	-0.010	-0.005	21.775	-0.005	-0.005	0.000	0.000	0.000
345	A	499	HOH	0	0.043	0.013	24.678	-0.002	-0.002	0.000	0.000	0.000
346	A	502	HOH	0	-0.013	-0.005	49.424	0.000	0.000	0.000	0.000	0.000
347	A	506	HOH	0	-0.048	-0.029	28.303	0.002	0.002	0.000	0.000	0.000
348	A	507	HOH	0	-0.022	-0.021	30.230	0.000	0.000	0.000	0.000	0.000
349	A	510	HOH	0	-0.023	-0.018	24.260	-0.001	-0.001	0.000	0.000	0.000
350	A	512	HOH	0	-0.061	-0.070	49.033	0.000	0.000	0.000	0.000	0.000
351	A	513	HOH	0	-0.024	-0.033	30.236	0.000	0.000	0.000	0.000	0.000
352	A	528	HOH	0	-0.010	-0.012	44.663	0.000	0.000	0.000	0.000	0.000
353	A	531	HOH	0	-0.045	-0.023	35.202	0.000	0.000	0.000	0.000	0.000
354	A	538	HOH	0	-0.054	-0.031	36.248	0.001	0.001	0.000	0.000	0.000
355	A	540	HOH	0	0.031	0.031	46.318	0.001	0.001	0.000	0.000	0.000
356	A	553	HOH	0	0.009	0.007	29.310	-0.001	-0.001	0.000	0.000	0.000
357	A	560	HOH	0	0.022	0.009	31.513	-0.001	-0.001	0.000	0.000	0.000
358	A	561	HOH	0	0.044	0.019	25.428	0.000	0.000	0.000	0.000	0.000
359	A	562	HOH	0	-0.019	-0.015	26.865	-0.001	-0.001	0.000	0.000	0.000
360	A	563	HOH	0	-0.031	-0.017	37.459	0.000	0.000	0.000	0.000	0.000
361	A	573	HOH	0	0.007	0.006	42.290	0.000	0.000	0.000	0.000	0.000
362	A	576	HOH	0	0.023	0.013	12.794	0.002	0.002	0.000	0.000	0.000
363	A	578	HOH	0	0.024	0.010	24.402	0.003	0.003	0.000	0.000	0.000
364	A	581	HOH	0	-0.064	-0.080	39.833	0.001	0.001	0.000	0.000	0.000
365	A	587	HOH	0	0.033	0.020	39.307	0.000	0.000	0.000	0.000	0.000
366	A	594	HOH	0	-0.024	-0.019	9.367	0.096	0.096	0.000	0.000	0.000
367	A	595	HOH	0	-0.019	-0.014	47.150	0.000	0.000	0.000	0.000	0.000
368	A	596	HOH	0	0.036	0.026	39.379	-0.001	-0.001	0.000	0.000	0.000
369	A	603	HOH	0	0.010	0.003	27.174	0.000	0.000	0.000	0.000	0.000
370	A	607	HOH	0	-0.015	-0.004	33.045	-0.001	-0.001	0.000	0.000	0.000
371	A	609	HOH	0	0.035	0.015	14.373	0.007	0.007	0.000	0.000	0.000
372	A	610	HOH	0	-0.003	0.004	32.986	0.000	0.000	0.000	0.000	0.000
373	A	611	HOH	0	0.045	0.039	18.599	-0.011	-0.011	0.000	0.000	0.000
374	A	614	HOH	0	0.031	0.010	24.012	-0.001	-0.001	0.000	0.000	0.000
375	A	615	HOH	0	-0.019	-0.025	21.926	-0.003	-0.003	0.000	0.000	0.000
376	A	616	HOH	0	-0.019	-0.011	31.916	0.000	0.000	0.000	0.000	0.000
377	A	617	HOH	0	0.004	-0.003	38.723	0.001	0.001	0.000	0.000	0.000
378	A	621	HOH	0	0.009	0.003	33.506	-0.001	-0.001	0.000	0.000	0.000
379	A	627	HOH	0	-0.048	-0.037	49.091	0.000	0.000	0.000	0.000	0.000
380	A	632	HOH	0	-0.005	-0.006	24.480	-0.003	-0.003	0.000	0.000	0.000
381	A	636	HOH	0	0.027	0.010	28.207	-0.002	-0.002	0.000	0.000	0.000
382	A	643	HOH	0	-0.039	-0.030	47.341	0.000	0.000	0.000	0.000	0.000
383	A	646	HOH	0	0.021	0.011	29.210	0.001	0.001	0.000	0.000	0.000
384	A	650	HOH	0	-0.009	-0.010	43.298	0.000	0.000	0.000	0.000	0.000
385	A	656	HOH	0	-0.053	-0.051	34.219	0.001	0.001	0.000	0.000	0.000
386	A	658	HOH	0	-0.052	-0.027	14.750	-0.005	-0.005	0.000	0.000	0.000
387	A	660	HOH	0	-0.066	-0.069	47.610	0.000	0.000	0.000	0.000	0.000
388	A	664	HOH	0	0.000	0.002	29.428	0.001	0.001	0.000	0.000	0.000
389	A	666	HOH	0	-0.034	-0.026	27.872	0.002	0.002	0.000	0.000	0.000
390	A	672	HOH	0	0.004	0.000	29.498	0.002	0.002	0.000	0.000	0.000
391	A	673	HOH	0	0.037	0.032	27.913	0.001	0.001	0.000	0.000	0.000
392	B	248	HOH	0	0.019	0.006	44.480	-0.001	-0.001	0.000	0.000	0.000
393	B	251	HOH	0	-0.006	-0.019	43.910	-0.001	-0.001	0.000	0.000	0.000
394	B	318	HOH	0	0.051	0.040	37.432	0.001	0.001	0.000	0.000	0.000
395	B	364	HOH	0	-0.047	-0.033	40.005	-0.001	-0.001	0.000	0.000	0.000
396	B	380	HOH	0	-0.028	-0.042	37.938	0.000	0.000	0.000	0.000	0.000
397	B	554	HOH	0	0.040	0.031	43.997	-0.001	-0.001	0.000	0.000	0.000
398	C	222	HOH	0	-0.039	-0.025	22.753	-0.004	-0.004	0.000	0.000	0.000
399	C	231	HOH	0	-0.012	-0.019	36.065	0.000	0.000	0.000	0.000	0.000
400	C	261	HOH	0	0.014	0.005	19.079	-0.003	-0.003	0.000	0.000	0.000
401	C	381	HOH	0	-0.002	0.002	33.578	0.001	0.001	0.000	0.000	0.000

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