FMO DATABASE

FMODB ID: XVQ71

Calculation Name: 4KT3-A-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KT3

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KC91

Base Structure: X-ray

Registration Date: 2018-07-25

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	310
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1788504.844143
FMO2-HF: Nuclear repulsion	1719928.538376
FMO2-HF: Total energy	-68576.305767
FMO2-MP2: Total energy	-68770.389198

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:28:ACE)

Summations of interaction energy for fragment #1(A:28: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.
0.00099999999999871	2.027	0.986	-1.504	-1.507	-0.009

Interaction energy analysis for fragmet #1(A:28:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.007

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	30	ARG	1	0.952	0.975	3.812	1.779	2.557	-0.012	-0.318	-0.447	0.000
4	A	31	LEU	0	-0.009	0.002	3.793	-0.131	0.066	0.002	-0.041	-0.157	0.000
5	A	177	CYS	-1	-0.822	-0.867	4.956	-0.483	-0.397	0.000	-0.035	-0.052	0.000
6	A	33	ASN	0	0.014	0.021	6.640	0.072	0.072	0.000	0.000	0.000	0.000
7	A	34	ASN	0	-0.073	-0.026	9.331	0.100	0.100	0.000	0.000	0.000	0.000
8	A	35	ILE	0	0.065	0.021	11.410	0.027	0.027	0.000	0.000	0.000	0.000
9	A	36	SER	0	0.032	0.020	13.286	0.038	0.038	0.000	0.000	0.000	0.000
10	A	37	ALA	0	0.011	-0.011	11.552	0.027	0.027	0.000	0.000	0.000	0.000
11	A	38	VAL	0	0.019	0.015	8.657	0.057	0.057	0.000	0.000	0.000	0.000
12	A	39	THR	0	0.011	0.024	11.416	0.022	0.022	0.000	0.000	0.000	0.000
13	A	40	PHE	0	-0.013	0.012	15.035	0.021	0.021	0.000	0.000	0.000	0.000
14	A	41	VAL	0	-0.008	-0.010	10.876	0.020	0.020	0.000	0.000	0.000	0.000
15	A	42	SER	0	0.016	0.018	12.492	0.015	0.015	0.000	0.000	0.000	0.000
16	A	43	LYS	1	0.898	0.985	14.472	0.038	0.038	0.000	0.000	0.000	0.000
17	A	44	TYR	0	-0.020	-0.024	17.365	0.003	0.003	0.000	0.000	0.000	0.000
18	A	45	LYS	1	0.916	0.967	11.867	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	46	ALA	0	0.028	0.017	16.719	0.014	0.014	0.000	0.000	0.000	0.000
20	A	47	VAL	0	0.009	0.000	19.406	0.006	0.006	0.000	0.000	0.000	0.000
21	A	48	CYS	0	-0.017	0.002	18.937	0.002	0.002	0.000	0.000	0.000	0.000
22	A	49	GLN	0	0.004	0.021	18.285	0.015	0.015	0.000	0.000	0.000	0.000
23	A	50	PRO	0	0.025	0.026	21.009	0.005	0.005	0.000	0.000	0.000	0.000
24	A	51	ILE	0	0.009	0.007	24.196	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	52	ALA	0	0.027	0.011	20.993	0.001	0.001	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.753	-0.832	22.639	0.110	0.110	0.000	0.000	0.000	0.000
27	A	54	GLN	0	0.034	0.037	24.590	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	55	LEU	0	-0.029	0.006	25.331	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	56	ASP	-1	-0.811	-0.890	25.203	0.124	0.124	0.000	0.000	0.000	0.000
30	A	57	LEU	0	-0.034	-0.013	21.279	0.008	0.008	0.000	0.000	0.000	0.000
31	A	58	PRO	0	-0.017	0.013	16.819	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	59	VAL	0	-0.001	0.001	15.343	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.727	-0.848	13.061	0.326	0.326	0.000	0.000	0.000	0.000
34	A	61	ASN	0	0.002	-0.008	14.999	0.023	0.023	0.000	0.000	0.000	0.000
35	A	62	LEU	0	0.009	0.017	17.901	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	63	LEU	0	0.018	0.000	14.056	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	64	GLY	0	-0.004	-0.012	15.551	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	65	LEU	0	-0.004	0.010	16.292	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	66	ALA	0	0.050	0.030	19.422	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	67	ALA	0	-0.038	-0.004	15.812	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	68	GLN	0	0.046	0.029	17.745	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	69	GLU	-1	-0.847	-0.915	19.614	0.050	0.050	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.006	-0.016	20.631	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	71	GLN	0	0.070	0.071	19.592	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	72	TYR	0	-0.005	0.011	12.104	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	73	GLY	0	0.054	0.027	17.754	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	74	THR	0	-0.056	-0.029	19.688	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	75	GLY	0	0.053	0.051	22.403	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	76	ARG	1	0.692	0.814	25.172	0.000	0.000	0.000	0.000	0.000	0.000
50	A	77	ILE	0	0.000	0.005	28.486	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.001	0.006	24.557	0.001	0.001	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.841	0.904	25.092	0.021	0.021	0.000	0.000	0.000	0.000
53	A	80	GLU	-1	-0.876	-0.928	27.359	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.002	0.000	30.399	0.001	0.001	0.000	0.000	0.000	0.000
55	A	82	ASN	0	-0.034	-0.004	27.962	0.001	0.001	0.000	0.000	0.000	0.000
56	A	83	ASN	0	0.010	0.003	28.462	0.009	0.009	0.000	0.000	0.000	0.000
57	A	84	TYR	0	-0.013	-0.034	22.101	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.016	0.002	22.522	0.007	0.007	0.000	0.000	0.000	0.000
59	A	86	SER	0	0.008	0.020	25.843	0.000	0.000	0.000	0.000	0.000	0.000
60	A	87	MET	0	-0.025	0.014	28.374	0.003	0.003	0.000	0.000	0.000	0.000
61	A	88	HIS	0	0.086	0.033	31.072	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	89	ALA	0	-0.045	0.012	34.425	0.001	0.001	0.000	0.000	0.000	0.000
63	A	90	PRO	0	-0.034	-0.017	37.335	0.000	0.000	0.000	0.000	0.000	0.000
64	A	91	ALA	0	0.043	0.016	34.042	0.003	0.003	0.000	0.000	0.000	0.000
65	A	92	PRO	0	0.025	0.010	34.680	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	93	LEU	0	0.014	0.002	33.014	0.001	0.001	0.000	0.000	0.000	0.000
67	A	94	GLN	0	0.039	0.050	35.522	0.000	0.000	0.000	0.000	0.000	0.000
68	A	95	ILE	0	-0.027	-0.008	35.920	0.000	0.000	0.000	0.000	0.000	0.000
69	A	96	GLY	0	0.023	0.005	37.936	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	97	ALA	0	-0.031	-0.016	37.551	0.002	0.002	0.000	0.000	0.000	0.000
71	A	98	GLU	-1	-0.715	-0.816	35.897	0.000	0.000	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.009	0.017	37.022	0.002	0.002	0.000	0.000	0.000	0.000
73	A	100	PRO	0	0.000	0.034	33.553	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	101	LEU	0	-0.025	-0.020	33.416	0.000	0.000	0.000	0.000	0.000	0.000
75	A	102	GLY	0	0.030	0.009	34.845	0.002	0.002	0.000	0.000	0.000	0.000
76	A	103	ASN	0	-0.039	-0.017	37.520	0.000	0.000	0.000	0.000	0.000	0.000
77	A	104	ALA	0	0.032	0.009	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	SER	0	-0.033	0.002	39.968	0.001	0.001	0.000	0.000	0.000	0.000
79	A	106	ILE	0	0.022	0.010	36.126	0.001	0.001	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.941	0.970	37.942	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	108	VAL	0	0.029	0.011	32.414	0.003	0.003	0.000	0.000	0.000	0.000
82	A	109	ALA	0	0.002	0.003	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	110	LYS	1	0.932	0.989	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	111	PHE	0	-0.009	-0.013	30.775	0.002	0.002	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.687	-0.799	32.831	0.005	0.005	0.000	0.000	0.000	0.000
86	A	113	SER	0	-0.030	-0.002	28.439	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	114	PHE	0	0.074	0.038	20.657	0.004	0.004	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.051	0.024	25.466	0.006	0.006	0.000	0.000	0.000	0.000
89	A	116	LYS	1	0.927	0.970	26.932	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	117	SER	0	-0.011	0.006	26.562	0.004	0.004	0.000	0.000	0.000	0.000
91	A	118	ALA	0	0.016	0.001	24.634	0.004	0.004	0.000	0.000	0.000	0.000
92	A	119	GLN	0	0.015	0.051	26.512	0.001	0.001	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.012	-0.006	29.643	0.002	0.002	0.000	0.000	0.000	0.000
94	A	121	PHE	0	0.044	0.010	25.485	0.001	0.001	0.000	0.000	0.000	0.000
95	A	122	ALA	0	-0.008	-0.004	28.093	0.003	0.003	0.000	0.000	0.000	0.000
96	A	123	SER	0	-0.003	0.026	29.495	0.000	0.000	0.000	0.000	0.000	0.000
97	A	124	SER	0	0.034	0.042	32.521	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	125	PHE	0	0.019	0.005	29.389	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	GLY	0	0.048	0.026	28.888	0.006	0.006	0.000	0.000	0.000	0.000
100	A	127	THR	0	0.020	0.001	29.830	0.006	0.006	0.000	0.000	0.000	0.000
101	A	128	ALA	0	-0.003	0.007	31.253	0.003	0.003	0.000	0.000	0.000	0.000
102	A	129	VAL	0	-0.015	-0.009	25.866	0.005	0.005	0.000	0.000	0.000	0.000
103	A	130	ARG	1	0.822	0.921	26.438	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	131	GLY	0	0.083	0.055	26.054	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	132	GLN	0	-0.052	0.014	24.850	0.015	0.015	0.000	0.000	0.000	0.000
106	A	133	ARG	1	0.845	0.887	19.702	-0.164	-0.164	0.000	0.000	0.000	0.000
107	A	134	ASP	-1	-0.738	-0.844	19.410	0.249	0.249	0.000	0.000	0.000	0.000
108	A	135	PRO	0	0.001	0.001	15.678	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	136	MET	0	-0.044	-0.003	18.734	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	137	ALA	0	0.024	0.030	21.321	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	138	PHE	0	0.017	0.006	20.761	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	139	ALA	0	0.010	0.010	21.521	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	140	GLN	0	-0.003	0.000	23.421	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	141	ALA	0	0.040	0.027	26.326	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	142	LEU	0	0.024	0.011	23.653	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.035	-0.006	27.270	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	144	ARG	1	0.802	0.889	29.265	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	145	SER	0	-0.121	-0.060	30.221	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.036	0.019	32.390	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	147	TYR	0	-0.049	-0.016	25.760	0.000	0.000	0.000	0.000	0.000	0.000
121	A	148	ASN	0	-0.013	-0.013	26.683	0.003	0.003	0.000	0.000	0.000	0.000
122	A	149	THR	0	0.054	0.014	29.995	0.003	0.003	0.000	0.000	0.000	0.000
123	A	150	GLY	0	0.000	0.009	28.807	0.003	0.003	0.000	0.000	0.000	0.000
124	A	151	ASN	0	-0.028	-0.019	29.443	0.003	0.003	0.000	0.000	0.000	0.000
125	A	152	ALA	0	0.087	0.082	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	153	LYS	1	0.858	0.912	23.267	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	154	THR	0	0.011	0.000	30.185	0.001	0.001	0.000	0.000	0.000	0.000
128	A	155	GLY	0	0.039	0.022	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	156	GLY	0	-0.008	0.003	24.398	0.005	0.005	0.000	0.000	0.000	0.000
130	A	157	ARG	1	0.868	0.926	17.307	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	158	ASP	-1	-0.727	-0.780	19.367	0.154	0.154	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.055	0.029	22.707	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	160	PHE	0	0.011	0.003	22.783	0.011	0.011	0.000	0.000	0.000	0.000
134	A	161	ALA	0	0.037	0.018	22.172	0.007	0.007	0.000	0.000	0.000	0.000
135	A	162	ARG	1	0.936	0.965	15.675	-0.260	-0.260	0.000	0.000	0.000	0.000
136	A	163	TYR	0	-0.042	-0.010	17.918	0.026	0.026	0.000	0.000	0.000	0.000
137	A	164	LEU	0	0.060	0.023	17.355	0.013	0.013	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.021	0.005	16.826	0.019	0.019	0.000	0.000	0.000	0.000
139	A	166	ASP	-1	-0.781	-0.867	13.663	0.331	0.331	0.000	0.000	0.000	0.000
140	A	167	ILE	0	-0.006	0.016	12.351	0.061	0.061	0.000	0.000	0.000	0.000
141	A	168	ILE	0	-0.013	0.006	12.647	0.024	0.024	0.000	0.000	0.000	0.000
142	A	169	ILE	0	-0.017	-0.003	9.262	0.042	0.042	0.000	0.000	0.000	0.000
143	A	170	ALA	0	-0.002	0.008	8.200	0.187	0.187	0.000	0.000	0.000	0.000
144	A	171	VAL	0	-0.023	-0.017	8.136	0.010	0.010	0.000	0.000	0.000	0.000
145	A	172	ARG	1	0.871	0.907	9.463	-0.591	-0.591	0.000	0.000	0.000	0.000
146	A	173	GLY	0	0.010	0.019	5.417	0.074	0.074	0.000	0.000	0.000	0.000
147	A	174	ARG	1	0.856	0.907	5.369	-0.113	-0.113	0.000	0.000	0.000	0.000
148	A	175	MET	0	-0.023	-0.003	7.277	-0.135	-0.135	0.000	0.000	0.000	0.000
149	A	176	ALA	0	-0.033	0.001	5.305	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	201	HOH	0	0.035	0.013	41.352	0.000	0.000	0.000	0.000	0.000	0.000
151	A	202	HOH	0	-0.028	-0.021	17.194	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	203	HOH	0	0.030	0.022	14.857	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	204	HOH	0	-0.022	-0.019	34.314	0.000	0.000	0.000	0.000	0.000	0.000
154	A	205	HOH	0	-0.056	-0.035	24.483	0.001	0.001	0.000	0.000	0.000	0.000
155	A	206	HOH	0	0.000	-0.011	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	207	HOH	0	-0.026	-0.023	21.052	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	208	HOH	0	-0.051	-0.037	18.365	0.000	0.000	0.000	0.000	0.000	0.000
158	A	209	HOH	0	0.007	0.004	17.284	0.001	0.001	0.000	0.000	0.000	0.000
159	A	210	HOH	0	0.034	0.030	19.457	0.000	0.000	0.000	0.000	0.000	0.000
160	A	211	HOH	0	0.005	0.009	20.960	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	212	HOH	0	0.005	-0.005	18.748	0.006	0.006	0.000	0.000	0.000	0.000
162	A	213	HOH	0	0.005	0.003	41.637	0.000	0.000	0.000	0.000	0.000	0.000
163	A	214	HOH	0	-0.022	-0.029	19.488	0.004	0.004	0.000	0.000	0.000	0.000
164	A	215	HOH	0	0.000	-0.002	33.496	0.002	0.002	0.000	0.000	0.000	0.000
165	A	216	HOH	0	-0.015	-0.010	15.352	0.013	0.013	0.000	0.000	0.000	0.000
166	A	217	HOH	0	-0.007	-0.009	24.020	0.004	0.004	0.000	0.000	0.000	0.000
167	A	218	HOH	0	-0.040	-0.031	21.519	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	219	HOH	0	0.031	0.013	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	220	HOH	0	-0.031	-0.021	33.250	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	221	HOH	0	0.024	0.004	10.232	0.028	0.028	0.000	0.000	0.000	0.000
171	A	222	HOH	0	0.056	0.054	24.995	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	223	HOH	0	-0.031	-0.027	36.546	0.000	0.000	0.000	0.000	0.000	0.000
173	A	224	HOH	0	-0.046	-0.043	34.198	0.001	0.001	0.000	0.000	0.000	0.000
174	A	225	HOH	0	-0.025	-0.018	14.253	0.011	0.011	0.000	0.000	0.000	0.000
175	A	226	HOH	0	0.022	0.026	17.589	0.008	0.008	0.000	0.000	0.000	0.000
176	A	227	HOH	0	0.015	0.004	18.539	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	228	HOH	0	-0.034	-0.030	17.097	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	229	HOH	0	0.000	0.018	23.326	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	230	HOH	0	-0.043	-0.036	31.478	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	231	HOH	0	-0.047	-0.037	16.232	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	232	HOH	0	0.006	0.006	16.162	0.008	0.008	0.000	0.000	0.000	0.000
182	A	233	HOH	0	-0.076	-0.075	27.352	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	234	HOH	0	0.017	0.019	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	235	HOH	0	-0.031	-0.023	12.565	0.018	0.018	0.000	0.000	0.000	0.000
185	A	236	HOH	0	0.003	-0.001	34.769	0.000	0.000	0.000	0.000	0.000	0.000
186	A	237	HOH	0	0.020	0.025	25.213	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	238	HOH	0	-0.034	-0.025	39.100	0.000	0.000	0.000	0.000	0.000	0.000
188	A	240	HOH	0	-0.047	-0.063	20.899	0.004	0.004	0.000	0.000	0.000	0.000
189	A	241	HOH	0	0.056	0.044	12.350	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	242	HOH	0	-0.043	-0.036	16.922	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	243	HOH	0	-0.060	-0.053	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	244	HOH	0	-0.100	-0.086	25.615	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	245	HOH	0	-0.005	-0.011	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	246	HOH	0	0.015	-0.002	14.140	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	247	HOH	0	-0.055	-0.036	7.013	0.123	0.123	0.000	0.000	0.000	0.000
196	A	248	HOH	0	0.033	0.023	17.739	0.000	0.000	0.000	0.000	0.000	0.000
197	A	249	HOH	0	0.006	0.005	37.330	0.001	0.001	0.000	0.000	0.000	0.000
198	A	250	HOH	0	0.037	0.068	26.803	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	251	HOH	0	0.011	0.008	26.898	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	252	HOH	0	-0.044	-0.032	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	253	HOH	0	0.017	0.018	21.561	0.003	0.003	0.000	0.000	0.000	0.000
202	A	254	HOH	0	-0.041	-0.041	22.825	0.003	0.003	0.000	0.000	0.000	0.000
203	A	255	HOH	0	-0.030	-0.023	17.136	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	256	HOH	0	0.014	0.005	24.101	0.002	0.002	0.000	0.000	0.000	0.000
205	A	258	HOH	0	-0.018	-0.012	40.402	0.000	0.000	0.000	0.000	0.000	0.000
206	A	259	HOH	0	0.020	0.011	23.886	0.004	0.004	0.000	0.000	0.000	0.000
207	A	260	HOH	0	0.022	0.015	15.082	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	262	HOH	0	-0.040	-0.030	37.542	0.000	0.000	0.000	0.000	0.000	0.000
209	A	263	HOH	0	0.005	0.008	12.970	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	264	HOH	0	0.016	0.004	37.362	0.000	0.000	0.000	0.000	0.000	0.000
211	A	265	HOH	0	0.036	0.019	23.535	0.000	0.000	0.000	0.000	0.000	0.000
212	A	266	HOH	0	-0.020	-0.016	2.632	-0.276	0.417	0.862	-0.878	-0.677	-0.009
213	A	267	HOH	0	-0.026	-0.030	7.930	0.082	0.082	0.000	0.000	0.000	0.000
214	A	268	HOH	0	-0.003	-0.002	10.851	0.047	0.047	0.000	0.000	0.000	0.000
215	A	269	HOH	0	-0.006	-0.016	13.695	0.005	0.005	0.000	0.000	0.000	0.000
216	A	270	HOH	0	-0.039	-0.034	9.544	0.065	0.065	0.000	0.000	0.000	0.000
217	A	271	HOH	0	0.018	0.014	34.376	0.000	0.000	0.000	0.000	0.000	0.000
218	A	272	HOH	0	-0.047	-0.056	35.308	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	273	HOH	0	-0.002	-0.013	34.363	0.001	0.001	0.000	0.000	0.000	0.000
220	A	274	HOH	0	0.001	-0.006	16.612	0.015	0.015	0.000	0.000	0.000	0.000
221	A	275	HOH	0	0.055	0.037	19.947	0.011	0.011	0.000	0.000	0.000	0.000
222	A	277	HOH	0	-0.012	-0.011	28.214	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	278	HOH	0	0.009	0.012	41.590	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	HOH	0	-0.004	-0.008	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	281	HOH	0	-0.051	-0.043	35.240	0.001	0.001	0.000	0.000	0.000	0.000
226	A	282	HOH	0	0.015	0.004	23.003	0.001	0.001	0.000	0.000	0.000	0.000
227	A	283	HOH	0	0.026	0.010	6.925	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	284	HOH	0	0.009	0.003	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	285	HOH	0	-0.017	-0.019	38.097	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	286	HOH	0	0.002	0.006	29.716	0.002	0.002	0.000	0.000	0.000	0.000
231	A	287	HOH	0	-0.062	-0.048	11.137	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	290	HOH	0	0.012	0.017	17.225	0.003	0.003	0.000	0.000	0.000	0.000
233	A	293	HOH	0	-0.033	-0.038	28.457	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	294	HOH	0	-0.004	-0.033	16.068	0.007	0.007	0.000	0.000	0.000	0.000
235	A	295	HOH	0	0.014	0.022	37.844	0.000	0.000	0.000	0.000	0.000	0.000
236	A	297	HOH	0	-0.039	-0.063	35.905	0.001	0.001	0.000	0.000	0.000	0.000
237	A	298	HOH	0	-0.031	-0.014	7.653	0.036	0.036	0.000	0.000	0.000	0.000
238	A	299	HOH	0	0.033	0.024	29.029	0.000	0.000	0.000	0.000	0.000	0.000
239	A	301	HOH	0	0.006	-0.011	7.747	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	302	HOH	0	-0.011	-0.014	10.609	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	303	HOH	0	-0.033	-0.024	27.181	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	304	HOH	0	0.008	-0.010	26.516	0.004	0.004	0.000	0.000	0.000	0.000
243	A	305	HOH	0	0.007	0.010	29.719	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	306	HOH	0	-0.011	-0.003	32.798	0.001	0.001	0.000	0.000	0.000	0.000
245	A	308	HOH	0	-0.006	-0.004	31.527	0.001	0.001	0.000	0.000	0.000	0.000
246	A	309	HOH	0	-0.041	-0.024	9.971	0.010	0.010	0.000	0.000	0.000	0.000
247	A	310	HOH	0	-0.026	-0.023	29.931	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	312	HOH	0	-0.031	-0.033	22.171	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	313	HOH	0	0.003	0.012	18.829	0.011	0.011	0.000	0.000	0.000	0.000
250	A	314	HOH	0	0.032	0.015	32.817	0.002	0.002	0.000	0.000	0.000	0.000
251	A	315	HOH	0	-0.042	-0.043	40.082	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	316	HOH	0	-0.001	-0.004	28.341	0.002	0.002	0.000	0.000	0.000	0.000
253	A	317	HOH	0	-0.022	-0.019	30.660	0.000	0.000	0.000	0.000	0.000	0.000
254	A	318	HOH	0	-0.019	-0.016	31.786	0.001	0.001	0.000	0.000	0.000	0.000
255	A	319	HOH	0	-0.023	-0.022	25.336	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	320	HOH	0	0.002	0.009	16.215	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	321	HOH	0	-0.010	-0.013	8.481	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	322	HOH	0	-0.024	-0.022	16.606	0.007	0.007	0.000	0.000	0.000	0.000
259	A	323	HOH	0	-0.026	-0.014	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	324	HOH	0	-0.062	-0.050	16.565	0.004	0.004	0.000	0.000	0.000	0.000
261	A	326	HOH	0	0.023	0.021	32.196	0.000	0.000	0.000	0.000	0.000	0.000
262	A	327	HOH	0	-0.036	-0.024	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	329	HOH	0	0.054	0.040	29.727	0.000	0.000	0.000	0.000	0.000	0.000
264	A	331	HOH	0	0.032	0.045	30.733	0.001	0.001	0.000	0.000	0.000	0.000
265	A	333	HOH	0	-0.042	-0.034	22.672	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	336	HOH	0	-0.022	-0.037	37.678	0.000	0.000	0.000	0.000	0.000	0.000
267	A	337	HOH	0	0.001	-0.002	32.260	0.002	0.002	0.000	0.000	0.000	0.000
268	A	338	HOH	0	0.000	-0.009	35.637	0.000	0.000	0.000	0.000	0.000	0.000
269	A	339	HOH	0	-0.016	-0.008	38.288	0.000	0.000	0.000	0.000	0.000	0.000
270	A	341	HOH	0	0.015	0.001	3.039	-1.166	-0.894	0.134	-0.232	-0.174	0.000
271	A	344	HOH	0	-0.024	-0.045	32.757	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	345	HOH	0	-0.009	-0.007	15.351	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	346	HOH	0	-0.040	-0.025	21.893	0.005	0.005	0.000	0.000	0.000	0.000
274	A	347	HOH	0	-0.024	-0.017	6.569	-0.067	-0.067	0.000	0.000	0.000	0.000
275	A	350	HOH	0	0.019	0.018	9.031	-0.049	-0.049	0.000	0.000	0.000	0.000
276	A	354	HOH	0	-0.111	-0.118	35.257	0.000	0.000	0.000	0.000	0.000	0.000
277	A	355	HOH	0	-0.021	-0.019	41.511	0.000	0.000	0.000	0.000	0.000	0.000
278	A	358	HOH	0	-0.032	-0.021	5.574	-0.224	-0.224	0.000	0.000	0.000	0.000
279	A	360	HOH	0	0.026	0.013	26.256	0.002	0.002	0.000	0.000	0.000	0.000
280	A	362	HOH	0	0.000	-0.002	33.444	0.000	0.000	0.000	0.000	0.000	0.000
281	A	364	HOH	0	0.043	0.022	26.955	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	366	HOH	0	-0.048	-0.056	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	368	HOH	0	0.038	0.018	26.346	0.003	0.003	0.000	0.000	0.000	0.000
284	A	369	HOH	0	-0.068	-0.095	18.279	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	371	HOH	0	0.010	0.013	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	372	HOH	0	-0.041	-0.032	28.898	0.002	0.002	0.000	0.000	0.000	0.000
287	A	374	HOH	0	0.033	0.017	41.577	0.001	0.001	0.000	0.000	0.000	0.000
288	A	376	HOH	0	-0.016	-0.033	31.125	0.001	0.001	0.000	0.000	0.000	0.000
289	A	378	HOH	0	0.005	0.002	13.044	0.016	0.016	0.000	0.000	0.000	0.000
290	A	380	HOH	0	-0.069	-0.061	28.324	0.000	0.000	0.000	0.000	0.000	0.000
291	A	383	HOH	0	-0.054	-0.032	14.880	0.014	0.014	0.000	0.000	0.000	0.000
292	A	384	HOH	0	-0.034	-0.035	27.476	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	387	HOH	0	-0.004	-0.020	17.712	0.002	0.002	0.000	0.000	0.000	0.000
294	B	204	HOH	0	-0.011	-0.008	21.860	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	211	HOH	0	0.031	0.022	11.913	-0.018	-0.018	0.000	0.000	0.000	0.000
296	B	212	HOH	0	0.018	0.014	27.718	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	214	HOH	0	0.027	-0.002	12.713	0.019	0.019	0.000	0.000	0.000	0.000
298	B	215	HOH	0	0.017	0.015	31.515	0.002	0.002	0.000	0.000	0.000	0.000
299	B	226	HOH	0	0.032	0.016	31.472	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	231	HOH	0	-0.019	-0.015	14.209	0.009	0.009	0.000	0.000	0.000	0.000
301	B	232	HOH	0	-0.052	-0.027	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	233	HOH	0	0.045	0.026	9.776	-0.050	-0.050	0.000	0.000	0.000	0.000
303	B	263	HOH	0	0.003	-0.012	28.455	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	288	HOH	0	-0.010	-0.006	13.093	0.021	0.021	0.000	0.000	0.000	0.000
305	B	297	HOH	0	0.001	-0.016	30.855	0.001	0.001	0.000	0.000	0.000	0.000
306	B	329	HOH	0	0.031	0.014	6.220	0.031	0.031	0.000	0.000	0.000	0.000
307	B	331	HOH	0	0.044	0.027	31.049	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	341	HOH	0	0.050	0.040	14.493	0.013	0.013	0.000	0.000	0.000	0.000
309	B	342	HOH	0	-0.005	-0.013	15.670	0.006	0.006	0.000	0.000	0.000	0.000
310	B	358	HOH	0	0.043	0.031	33.005	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:28:ACE)