FMO DATABASE

FMODB ID: XVQG1

Calculation Name: 3K2Z-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K2Z

Chain ID: A

ChEMBL ID:

UniProt ID: O33927

Base Structure: X-ray

Registration Date: 2018-06-07

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	339
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2613843.595114
FMO2-HF: Nuclear repulsion	2524623.405236
FMO2-HF: Total energy	-89220.189877
FMO2-MP2: Total energy	-89478.854674

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.
1.837	2.942	0.002	-0.423	-0.683	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 : -0.016

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	4	LEU	0	-0.067	0.008	3.846	1.884	2.513	-0.009	-0.284	-0.336
4	A	5	THR	0	0.062	0.011	6.778	0.035	0.035	0.000	0.000	0.000
5	A	6	GLU	-1	-0.749	-0.881	10.109	-0.424	-0.424	0.000	0.000	0.000
6	A	7	ARG	1	0.867	0.939	13.208	0.177	0.177	0.000	0.000	0.000
7	A	8	GLN	0	0.040	0.005	8.229	-0.069	-0.069	0.000	0.000	0.000
8	A	9	ARG	1	0.927	0.970	9.562	0.795	0.795	0.000	0.000	0.000
9	A	10	LYS	1	0.970	0.990	11.578	0.256	0.256	0.000	0.000	0.000
10	A	11	VAL	0	-0.050	-0.028	13.766	0.035	0.035	0.000	0.000	0.000
11	A	12	LEU	0	0.023	0.011	9.346	0.039	0.039	0.000	0.000	0.000
12	A	13	LEU	0	0.055	0.033	13.213	0.029	0.029	0.000	0.000	0.000
13	A	14	PHE	0	-0.016	-0.006	15.629	0.027	0.027	0.000	0.000	0.000
14	A	15	ILE	0	-0.054	-0.036	14.524	0.020	0.020	0.000	0.000	0.000
15	A	16	GLU	-1	-0.709	-0.824	13.505	-0.095	-0.095	0.000	0.000	0.000
16	A	17	GLU	-1	-0.826	-0.909	17.534	-0.103	-0.103	0.000	0.000	0.000
17	A	18	PHE	0	-0.064	-0.027	20.585	0.008	0.008	0.000	0.000	0.000
18	A	19	ILE	0	-0.023	-0.021	18.228	0.009	0.009	0.000	0.000	0.000
19	A	20	GLU	-1	-0.855	-0.897	20.743	-0.024	-0.024	0.000	0.000	0.000
20	A	21	LYS	1	0.929	0.983	23.361	0.033	0.033	0.000	0.000	0.000
21	A	22	ASN	0	-0.069	-0.048	25.352	0.003	0.003	0.000	0.000	0.000
22	A	23	GLY	0	0.052	0.049	25.486	0.003	0.003	0.000	0.000	0.000
23	A	24	TYR	0	-0.044	-0.024	24.263	0.008	0.008	0.000	0.000	0.000
24	A	25	PRO	0	0.024	0.018	19.983	-0.008	-0.008	0.000	0.000	0.000
25	A	26	PRO	0	0.030	0.046	19.921	0.002	0.002	0.000	0.000	0.000
26	A	27	SER	0	-0.018	-0.028	21.666	0.012	0.012	0.000	0.000	0.000
27	A	28	VAL	0	0.083	0.022	20.431	-0.008	-0.008	0.000	0.000	0.000
28	A	29	ARG	1	0.967	0.983	22.314	-0.025	-0.025	0.000	0.000	0.000
29	A	30	GLU	-1	-0.788	-0.873	24.232	0.004	0.004	0.000	0.000	0.000
30	A	31	ILE	0	0.070	0.042	17.850	-0.009	-0.009	0.000	0.000	0.000
31	A	32	ALA	0	-0.028	-0.015	21.546	-0.010	-0.010	0.000	0.000	0.000
32	A	33	ARG	1	0.940	0.960	23.413	-0.004	-0.004	0.000	0.000	0.000
33	A	34	ARG	1	0.901	0.975	21.489	0.082	0.082	0.000	0.000	0.000
34	A	35	PHE	0	-0.050	-0.039	18.287	-0.012	-0.012	0.000	0.000	0.000
35	A	36	ARG	1	0.978	1.013	22.322	0.035	0.035	0.000	0.000	0.000
36	A	37	ILE	0	0.021	0.040	19.725	0.000	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.036	-0.001	23.906	0.004	0.004	0.000	0.000	0.000
38	A	39	PRO	0	0.053	0.002	22.969	0.001	0.001	0.000	0.000	0.000
39	A	40	ARG	1	0.989	0.996	22.024	-0.039	-0.039	0.000	0.000	0.000
40	A	41	GLY	0	0.044	0.029	20.074	0.012	0.012	0.000	0.000	0.000
41	A	42	ALA	0	0.014	-0.004	18.309	0.001	0.001	0.000	0.000	0.000
42	A	43	LEU	0	0.004	-0.005	17.370	0.006	0.006	0.000	0.000	0.000
43	A	44	LEU	0	0.004	0.010	15.620	0.026	0.026	0.000	0.000	0.000
44	A	45	HIS	0	0.060	0.042	13.337	0.034	0.034	0.000	0.000	0.000
45	A	46	LEU	0	-0.022	0.001	12.277	0.023	0.023	0.000	0.000	0.000
46	A	47	ILE	0	0.023	0.016	12.703	0.038	0.038	0.000	0.000	0.000
47	A	48	ALA	0	-0.025	-0.014	9.656	0.084	0.084	0.000	0.000	0.000
48	A	49	LEU	0	-0.003	-0.012	8.192	0.169	0.169	0.000	0.000	0.000
49	A	50	GLU	-1	-0.916	-0.958	8.206	0.425	0.425	0.000	0.000	0.000
50	A	51	LYS	1	0.925	0.962	8.038	-0.386	-0.386	0.000	0.000	0.000
51	A	52	LYS	1	0.770	0.869	3.497	0.190	0.429	0.008	-0.065	-0.182
52	A	53	GLY	0	0.066	0.048	4.294	0.164	0.309	-0.001	-0.025	-0.118
53	A	54	TYR	0	0.039	0.018	3.581	-0.495	-0.415	0.005	-0.046	-0.039
54	A	55	ILE	0	-0.061	-0.021	8.329	-0.110	-0.110	0.000	0.000	0.000
55	A	56	GLU	-1	-0.772	-0.863	11.473	0.302	0.302	0.000	0.000	0.000
56	A	57	ARG	1	0.902	0.933	14.256	-0.222	-0.222	0.000	0.000	0.000
57	A	58	LYS	1	0.894	0.938	17.087	-0.186	-0.186	0.000	0.000	0.000
58	A	59	ASN	0	-0.016	-0.013	19.333	-0.013	-0.013	0.000	0.000	0.000
59	A	60	GLY	0	0.066	0.044	22.804	0.001	0.001	0.000	0.000	0.000
60	A	61	LYS	1	0.947	0.964	24.451	-0.070	-0.070	0.000	0.000	0.000
61	A	62	PRO	0	-0.009	-0.022	23.854	0.006	0.006	0.000	0.000	0.000
62	A	63	ARG	1	0.793	0.886	22.294	-0.027	-0.027	0.000	0.000	0.000
63	A	64	ALA	0	0.007	0.037	21.644	-0.003	-0.003	0.000	0.000	0.000
64	A	65	LEU	0	-0.042	-0.024	15.833	0.018	0.018	0.000	0.000	0.000
65	A	66	ARG	1	0.985	0.986	16.590	-0.119	-0.119	0.000	0.000	0.000
66	A	67	ILE	0	0.047	0.024	12.884	0.037	0.037	0.000	0.000	0.000
67	A	68	SER	0	-0.047	-0.022	10.786	0.001	0.001	0.000	0.000	0.000
68	A	69	LYS	1	0.885	0.950	7.211	0.151	0.151	0.000	0.000	0.000
69	A	70	SER	0	-0.032	-0.036	10.171	-0.054	-0.054	0.000	0.000	0.000
70	A	71	ILE	0	-0.034	-0.027	9.146	-0.066	-0.066	0.000	0.000	0.000
71	A	72	ARG	1	0.970	0.992	12.131	0.050	0.050	0.000	0.000	0.000
72	A	73	ASN	0	-0.008	0.005	15.404	0.000	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.727	0.865	10.323	0.395	0.395	0.000	0.000	0.000
74	A	75	ILE	0	0.019	0.013	14.764	-0.008	-0.008	0.000	0.000	0.000
75	A	76	PRO	0	-0.007	0.011	17.446	-0.029	-0.029	0.000	0.000	0.000
76	A	77	LEU	0	0.032	0.016	18.320	0.035	0.035	0.000	0.000	0.000
77	A	78	ILE	0	-0.032	-0.017	20.191	-0.023	-0.023	0.000	0.000	0.000
78	A	79	GLY	0	0.044	0.045	22.845	0.010	0.010	0.000	0.000	0.000
79	A	80	GLU	-1	-0.865	-0.925	25.005	-0.114	-0.114	0.000	0.000	0.000
80	A	81	ILE	0	-0.011	-0.013	26.561	-0.009	-0.009	0.000	0.000	0.000
81	A	82	ARG	1	0.900	0.939	29.080	0.118	0.118	0.000	0.000	0.000
82	A	83	ALA	0	0.006	0.000	31.610	-0.001	-0.001	0.000	0.000	0.000
83	A	84	GLY	0	0.016	0.007	32.872	0.002	0.002	0.000	0.000	0.000
84	A	85	GLU	-1	-0.810	-0.885	33.808	-0.067	-0.067	0.000	0.000	0.000
85	A	86	LYS	1	0.938	0.960	35.287	0.055	0.055	0.000	0.000	0.000
86	A	87	ARG	1	0.924	0.964	36.194	0.061	0.061	0.000	0.000	0.000
87	A	88	GLU	-1	-0.923	-0.914	31.313	-0.088	-0.088	0.000	0.000	0.000
88	A	89	ALA	0	0.006	0.002	29.706	-0.001	-0.001	0.000	0.000	0.000
89	A	90	ILE	0	-0.062	-0.025	27.146	-0.006	-0.006	0.000	0.000	0.000
90	A	91	GLU	-1	-0.742	-0.840	24.199	-0.158	-0.158	0.000	0.000	0.000
91	A	92	TYR	0	-0.032	-0.032	22.938	-0.005	-0.005	0.000	0.000	0.000
92	A	93	LEU	0	-0.003	-0.007	15.553	0.006	0.006	0.000	0.000	0.000
93	A	94	GLU	-1	-0.803	-0.863	18.840	-0.224	-0.224	0.000	0.000	0.000
94	A	95	ASP	-1	-0.790	-0.877	13.909	-0.551	-0.551	0.000	0.000	0.000
95	A	96	TYR	0	-0.117	-0.087	12.742	0.045	0.045	0.000	0.000	0.000
96	A	97	ILE	0	0.033	0.018	14.132	-0.044	-0.044	0.000	0.000	0.000
97	A	98	GLU	-1	-0.791	-0.872	14.018	-0.208	-0.208	0.000	0.000	0.000
98	A	99	ILE	0	0.025	0.030	15.992	0.020	0.020	0.000	0.000	0.000
99	A	100	PRO	0	0.014	0.012	19.383	0.004	0.004	0.000	0.000	0.000
100	A	101	GLU	-1	-0.803	-0.918	20.857	-0.075	-0.075	0.000	0.000	0.000
101	A	102	SER	0	-0.023	0.005	22.143	0.002	0.002	0.000	0.000	0.000
102	A	103	PHE	0	-0.037	-0.013	24.427	0.005	0.005	0.000	0.000	0.000
103	A	104	LEU	0	-0.020	-0.003	20.259	-0.006	-0.006	0.000	0.000	0.000
104	A	105	SER	0	-0.046	0.008	24.811	0.011	0.011	0.000	0.000	0.000
105	A	106	SER	0	0.034	0.000	24.974	-0.006	-0.006	0.000	0.000	0.000
106	A	107	GLY	0	-0.008	-0.002	25.593	0.004	0.004	0.000	0.000	0.000
107	A	108	TYR	0	-0.038	-0.001	26.124	0.004	0.004	0.000	0.000	0.000
108	A	109	ASP	-1	-0.913	-0.940	22.463	-0.129	-0.129	0.000	0.000	0.000
109	A	110	HIS	0	0.053	0.008	22.282	0.020	0.020	0.000	0.000	0.000
110	A	111	PHE	0	-0.018	-0.004	21.789	-0.018	-0.018	0.000	0.000	0.000
111	A	112	LEU	0	-0.006	0.001	20.029	0.016	0.016	0.000	0.000	0.000
112	A	113	LEU	0	0.012	0.010	23.639	-0.009	-0.009	0.000	0.000	0.000
113	A	114	LYS	1	0.886	0.937	24.724	0.150	0.150	0.000	0.000	0.000
114	A	115	VAL	0	-0.012	0.011	27.112	0.004	0.004	0.000	0.000	0.000
115	A	116	LYS	1	0.987	1.007	30.798	0.100	0.100	0.000	0.000	0.000
116	A	117	GLY	0	0.021	0.013	33.035	0.004	0.004	0.000	0.000	0.000
117	A	118	GLU	-1	-0.810	-0.927	35.996	-0.065	-0.065	0.000	0.000	0.000
118	A	119	SER	0	-0.001	0.018	37.965	0.002	0.002	0.000	0.000	0.000
119	A	120	MET	0	-0.052	-0.021	36.429	0.004	0.004	0.000	0.000	0.000
120	A	121	ILE	0	0.081	0.052	38.086	0.000	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.857	-0.920	39.524	-0.043	-0.043	0.000	0.000	0.000
122	A	123	GLU	-1	-0.860	-0.897	38.237	-0.048	-0.048	0.000	0.000	0.000
123	A	124	HIS	0	-0.033	-0.013	37.471	-0.003	-0.003	0.000	0.000	0.000
124	A	125	ILE	0	-0.031	-0.008	32.640	-0.004	-0.004	0.000	0.000	0.000
125	A	126	CYS	0	-0.017	-0.010	33.430	0.005	0.005	0.000	0.000	0.000
126	A	127	ASP	-1	-0.778	-0.865	32.468	-0.100	-0.100	0.000	0.000	0.000
127	A	128	GLY	0	0.013	0.010	29.186	0.001	0.001	0.000	0.000	0.000
128	A	129	ASP	-1	-0.729	-0.827	27.812	-0.100	-0.100	0.000	0.000	0.000
129	A	130	LEU	0	-0.029	-0.009	22.015	-0.008	-0.008	0.000	0.000	0.000
130	A	131	VAL	0	0.022	0.011	26.404	0.010	0.010	0.000	0.000	0.000
131	A	132	LEU	0	-0.030	-0.011	23.178	-0.014	-0.014	0.000	0.000	0.000
132	A	133	VAL	0	-0.009	-0.003	25.870	0.014	0.014	0.000	0.000	0.000
133	A	134	ARG	1	0.870	0.939	26.134	0.059	0.059	0.000	0.000	0.000
134	A	135	ARG	1	0.772	0.832	22.519	0.158	0.158	0.000	0.000	0.000
135	A	136	GLN	0	0.000	-0.009	28.367	0.004	0.004	0.000	0.000	0.000
136	A	137	ASP	-1	-0.830	-0.888	31.926	-0.067	-0.067	0.000	0.000	0.000
137	A	138	TRP	0	0.036	0.028	33.149	0.003	0.003	0.000	0.000	0.000
138	A	139	ALA	0	0.008	-0.004	36.366	-0.004	-0.004	0.000	0.000	0.000
139	A	140	GLN	0	-0.083	-0.033	38.743	0.005	0.005	0.000	0.000	0.000
140	A	141	ASN	0	0.044	0.013	41.305	-0.004	-0.004	0.000	0.000	0.000
141	A	142	GLY	0	-0.033	-0.008	42.821	0.002	0.002	0.000	0.000	0.000
142	A	143	ASP	-1	-0.728	-0.836	37.402	-0.054	-0.054	0.000	0.000	0.000
143	A	144	ILE	0	0.028	0.001	35.010	0.000	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.015	-0.014	34.514	-0.003	-0.003	0.000	0.000	0.000
145	A	146	ALA	0	0.053	0.032	31.321	-0.001	-0.001	0.000	0.000	0.000
146	A	147	ALA	0	-0.017	-0.012	33.230	0.001	0.001	0.000	0.000	0.000
147	A	148	MET	0	-0.018	-0.003	33.177	-0.004	-0.004	0.000	0.000	0.000
148	A	149	VAL	0	-0.057	-0.021	35.956	0.004	0.004	0.000	0.000	0.000
149	A	150	ASP	-1	-0.947	-0.969	39.396	-0.058	-0.058	0.000	0.000	0.000
150	A	151	GLY	0	-0.027	-0.015	36.357	0.000	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.816	-0.872	36.034	-0.084	-0.084	0.000	0.000	0.000
152	A	153	VAL	0	-0.019	-0.020	31.013	0.003	0.003	0.000	0.000	0.000
153	A	154	THR	0	-0.054	-0.040	34.261	0.001	0.001	0.000	0.000	0.000
154	A	155	LEU	0	-0.016	-0.004	31.551	-0.002	-0.002	0.000	0.000	0.000
155	A	156	ALA	0	0.032	0.002	35.640	0.003	0.003	0.000	0.000	0.000
156	A	157	LYS	1	0.866	0.941	38.317	0.047	0.047	0.000	0.000	0.000
157	A	158	PHE	0	0.010	0.015	39.691	0.001	0.001	0.000	0.000	0.000
158	A	159	TYR	0	-0.044	-0.042	41.631	0.003	0.003	0.000	0.000	0.000
159	A	160	GLN	0	-0.018	-0.005	44.929	-0.003	-0.003	0.000	0.000	0.000
160	A	161	ARG	1	0.890	0.933	46.802	0.039	0.039	0.000	0.000	0.000
161	A	162	GLY	0	0.027	0.022	50.541	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.869	-0.922	49.739	-0.035	-0.035	0.000	0.000	0.000
163	A	164	THR	0	-0.019	-0.013	48.970	-0.002	-0.002	0.000	0.000	0.000
164	A	165	VAL	0	-0.009	-0.006	42.559	0.001	0.001	0.000	0.000	0.000
165	A	166	GLU	-1	-0.749	-0.825	45.875	-0.041	-0.041	0.000	0.000	0.000
166	A	167	LEU	0	-0.012	-0.009	39.778	-0.001	-0.001	0.000	0.000	0.000
167	A	168	ARG	1	0.828	0.885	43.035	0.042	0.042	0.000	0.000	0.000
168	A	169	PRO	0	0.028	0.039	41.630	-0.002	-0.002	0.000	0.000	0.000
169	A	170	ALA	0	-0.019	-0.021	40.883	0.003	0.003	0.000	0.000	0.000
170	A	171	ASN	0	0.045	0.015	41.993	0.001	0.001	0.000	0.000	0.000
171	A	172	ARG	1	0.979	0.991	44.473	0.038	0.038	0.000	0.000	0.000
172	A	173	GLU	-1	-0.990	-0.988	46.158	-0.044	-0.044	0.000	0.000	0.000
173	A	174	MET	0	-0.055	-0.011	41.226	-0.002	-0.002	0.000	0.000	0.000
174	A	175	SER	0	0.018	0.022	46.701	0.003	0.003	0.000	0.000	0.000
175	A	176	SER	0	-0.013	-0.031	46.163	-0.003	-0.003	0.000	0.000	0.000
176	A	177	MET	0	-0.026	0.024	44.467	0.002	0.002	0.000	0.000	0.000
177	A	178	PHE	0	-0.001	-0.003	46.144	-0.001	-0.001	0.000	0.000	0.000
178	A	179	PHE	0	0.001	-0.006	43.485	0.000	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.889	0.936	47.114	0.043	0.043	0.000	0.000	0.000
180	A	181	ALA	0	0.065	0.022	45.300	-0.002	-0.002	0.000	0.000	0.000
181	A	182	GLU	-1	-0.765	-0.867	43.078	-0.045	-0.045	0.000	0.000	0.000
182	A	183	LYS	1	0.791	0.906	42.085	0.044	0.044	0.000	0.000	0.000
183	A	184	VAL	0	0.036	0.042	39.294	-0.003	-0.003	0.000	0.000	0.000
184	A	185	LYS	1	0.888	0.950	32.597	0.085	0.085	0.000	0.000	0.000
185	A	186	ILE	0	-0.006	0.001	34.376	-0.004	-0.004	0.000	0.000	0.000
186	A	187	LEU	0	-0.022	-0.011	30.059	-0.002	-0.002	0.000	0.000	0.000
187	A	188	GLY	0	0.087	0.028	30.177	-0.006	-0.006	0.000	0.000	0.000
188	A	189	LYS	1	0.793	0.924	31.221	0.063	0.063	0.000	0.000	0.000
189	A	190	VAL	0	-0.003	-0.007	30.568	-0.006	-0.006	0.000	0.000	0.000
190	A	191	VAL	0	-0.036	-0.034	27.975	0.008	0.008	0.000	0.000	0.000
191	A	192	GLY	0	0.039	0.028	28.032	0.004	0.004	0.000	0.000	0.000
192	A	193	VAL	0	0.010	0.018	28.900	-0.005	-0.005	0.000	0.000	0.000
193	A	194	PHE	0	-0.058	-0.028	24.055	0.003	0.003	0.000	0.000	0.000
194	A	195	ARG	1	0.840	0.900	26.788	0.070	0.070	0.000	0.000	0.000
195	A	196	LYS	1	0.873	0.941	22.175	0.139	0.139	0.000	0.000	0.000
196	A	197	LEU	-1	-0.875	-0.928	26.849	-0.085	-0.085	0.000	0.000	0.000
197	A	198	HOH	0	0.003	-0.001	27.557	-0.002	-0.002	0.000	0.000	0.000
198	A	201	HOH	0	-0.047	-0.027	28.450	-0.002	-0.002	0.000	0.000	0.000
199	A	203	HOH	0	0.024	0.027	45.964	0.000	0.000	0.000	0.000	0.000
200	A	206	HOH	0	-0.027	-0.033	19.041	0.002	0.002	0.000	0.000	0.000
201	A	207	HOH	0	0.023	0.017	49.480	0.000	0.000	0.000	0.000	0.000
202	A	208	HOH	0	0.011	0.009	21.395	0.001	0.001	0.000	0.000	0.000
203	A	209	HOH	0	-0.033	-0.040	42.996	0.000	0.000	0.000	0.000	0.000
204	A	210	HOH	0	-0.029	-0.013	30.756	0.004	0.004	0.000	0.000	0.000
205	A	211	HOH	0	-0.023	-0.011	4.258	-0.187	-0.175	-0.001	-0.003	-0.008
206	A	212	HOH	0	-0.020	-0.020	40.808	0.000	0.000	0.000	0.000	0.000
207	A	213	HOH	0	0.003	-0.007	17.727	0.005	0.005	0.000	0.000	0.000
208	A	214	HOH	0	0.013	-0.012	26.927	0.004	0.004	0.000	0.000	0.000
209	A	215	HOH	0	-0.002	-0.004	25.245	0.007	0.007	0.000	0.000	0.000
210	A	216	HOH	0	-0.023	-0.024	19.807	-0.001	-0.001	0.000	0.000	0.000
211	A	217	HOH	0	-0.015	-0.012	35.868	-0.001	-0.001	0.000	0.000	0.000
212	A	218	HOH	0	-0.031	-0.026	20.277	0.006	0.006	0.000	0.000	0.000
213	A	219	HOH	0	-0.034	-0.029	26.633	0.002	0.002	0.000	0.000	0.000
214	A	220	HOH	0	0.002	-0.004	28.617	0.003	0.003	0.000	0.000	0.000
215	A	223	HOH	0	-0.026	-0.024	23.424	0.007	0.007	0.000	0.000	0.000
216	A	224	HOH	0	-0.040	-0.024	37.723	0.002	0.002	0.000	0.000	0.000
217	A	226	HOH	0	-0.037	-0.021	19.154	0.002	0.002	0.000	0.000	0.000
218	A	227	HOH	0	-0.022	-0.026	18.015	0.004	0.004	0.000	0.000	0.000
219	A	229	HOH	0	-0.022	-0.023	13.953	-0.008	-0.008	0.000	0.000	0.000
220	A	230	HOH	0	-0.015	-0.014	31.804	0.001	0.001	0.000	0.000	0.000
221	A	231	HOH	0	-0.008	-0.012	36.129	0.001	0.001	0.000	0.000	0.000
222	A	232	HOH	0	0.038	0.026	14.234	-0.002	-0.002	0.000	0.000	0.000
223	A	234	HOH	0	-0.003	-0.009	36.862	-0.001	-0.001	0.000	0.000	0.000
224	A	235	HOH	0	0.011	-0.012	12.533	-0.008	-0.008	0.000	0.000	0.000
225	A	236	HOH	0	-0.062	-0.047	36.875	0.000	0.000	0.000	0.000	0.000
226	A	237	HOH	0	0.048	0.032	24.840	0.002	0.002	0.000	0.000	0.000
227	A	238	HOH	0	0.046	0.051	20.902	-0.003	-0.003	0.000	0.000	0.000
228	A	239	HOH	0	-0.026	-0.021	26.759	-0.002	-0.002	0.000	0.000	0.000
229	A	241	HOH	0	0.066	0.053	33.343	0.001	0.001	0.000	0.000	0.000
230	A	242	HOH	0	-0.017	-0.018	13.922	-0.024	-0.024	0.000	0.000	0.000
231	A	243	HOH	0	0.031	0.023	45.249	0.000	0.000	0.000	0.000	0.000
232	A	244	HOH	0	-0.007	-0.004	23.432	0.003	0.003	0.000	0.000	0.000
233	A	245	HOH	0	0.108	0.066	36.647	-0.001	-0.001	0.000	0.000	0.000
234	A	246	HOH	0	-0.039	-0.033	8.564	0.047	0.047	0.000	0.000	0.000
235	A	248	HOH	0	0.010	0.000	51.383	0.000	0.000	0.000	0.000	0.000
236	A	249	HOH	0	0.022	0.020	12.656	-0.027	-0.027	0.000	0.000	0.000
237	A	250	HOH	0	0.006	0.028	14.366	0.002	0.002	0.000	0.000	0.000
238	A	251	HOH	0	-0.016	-0.015	49.656	0.001	0.001	0.000	0.000	0.000
239	A	253	HOH	0	0.034	0.025	39.905	-0.002	-0.002	0.000	0.000	0.000
240	A	255	HOH	0	0.057	0.031	30.164	0.002	0.002	0.000	0.000	0.000
241	A	256	HOH	0	-0.023	-0.022	33.640	0.000	0.000	0.000	0.000	0.000
242	A	257	HOH	0	0.005	0.012	37.501	0.000	0.000	0.000	0.000	0.000
243	A	258	HOH	0	-0.003	0.002	40.947	0.000	0.000	0.000	0.000	0.000
244	A	259	HOH	0	-0.072	-0.050	39.754	0.001	0.001	0.000	0.000	0.000
245	A	260	HOH	0	0.001	-0.005	11.931	0.003	0.003	0.000	0.000	0.000
246	A	262	HOH	0	-0.017	-0.011	17.932	0.005	0.005	0.000	0.000	0.000
247	A	263	HOH	0	0.027	0.011	20.239	0.005	0.005	0.000	0.000	0.000
248	A	264	HOH	0	-0.034	-0.027	21.994	-0.007	-0.007	0.000	0.000	0.000
249	A	265	HOH	0	-0.048	-0.034	50.523	0.001	0.001	0.000	0.000	0.000
250	A	266	HOH	0	-0.019	-0.009	33.806	0.001	0.001	0.000	0.000	0.000
251	A	267	HOH	0	0.005	-0.007	49.232	0.000	0.000	0.000	0.000	0.000
252	A	268	HOH	0	0.017	0.012	41.929	0.000	0.000	0.000	0.000	0.000
253	A	269	HOH	0	0.018	0.011	36.695	-0.002	-0.002	0.000	0.000	0.000
254	A	271	HOH	0	0.021	0.019	25.413	-0.005	-0.005	0.000	0.000	0.000
255	A	272	HOH	0	-0.076	-0.067	16.433	0.005	0.005	0.000	0.000	0.000
256	A	274	HOH	0	0.080	0.044	48.597	0.000	0.000	0.000	0.000	0.000
257	A	275	HOH	0	0.041	0.025	8.545	-0.012	-0.012	0.000	0.000	0.000
258	A	276	HOH	0	-0.036	-0.027	49.628	0.001	0.001	0.000	0.000	0.000
259	A	277	HOH	0	0.010	0.004	31.698	0.000	0.000	0.000	0.000	0.000
260	A	280	HOH	0	0.008	0.005	37.221	-0.001	-0.001	0.000	0.000	0.000
261	A	281	HOH	0	-0.003	-0.011	40.880	-0.001	-0.001	0.000	0.000	0.000
262	A	282	HOH	0	-0.050	-0.036	33.172	0.000	0.000	0.000	0.000	0.000
263	A	284	HOH	0	-0.022	-0.018	17.804	-0.008	-0.008	0.000	0.000	0.000
264	A	285	HOH	0	0.013	0.003	9.261	-0.011	-0.011	0.000	0.000	0.000
265	A	286	HOH	0	0.012	0.003	50.426	0.000	0.000	0.000	0.000	0.000
266	A	287	HOH	0	0.046	0.040	34.451	-0.002	-0.002	0.000	0.000	0.000
267	A	288	HOH	0	-0.015	-0.003	17.072	0.013	0.013	0.000	0.000	0.000
268	A	289	HOH	0	-0.028	-0.041	24.672	0.005	0.005	0.000	0.000	0.000
269	A	290	HOH	0	-0.117	-0.085	34.077	0.002	0.002	0.000	0.000	0.000
270	A	292	HOH	0	-0.028	-0.022	38.682	0.001	0.001	0.000	0.000	0.000
271	A	293	HOH	0	0.028	0.021	45.061	-0.001	-0.001	0.000	0.000	0.000
272	A	295	HOH	0	-0.020	-0.023	47.317	0.000	0.000	0.000	0.000	0.000
273	A	297	HOH	0	-0.046	-0.033	29.586	0.002	0.002	0.000	0.000	0.000
274	A	300	HOH	0	-0.059	-0.038	37.114	0.000	0.000	0.000	0.000	0.000
275	A	301	HOH	0	-0.046	-0.031	33.177	-0.001	-0.001	0.000	0.000	0.000
276	A	302	HOH	0	-0.043	-0.039	27.471	-0.001	-0.001	0.000	0.000	0.000
277	A	303	HOH	0	-0.024	-0.038	30.580	0.000	0.000	0.000	0.000	0.000
278	A	304	HOH	0	-0.025	-0.020	48.180	0.001	0.001	0.000	0.000	0.000
279	A	305	HOH	0	-0.029	-0.032	39.504	0.000	0.000	0.000	0.000	0.000
280	A	306	HOH	0	0.002	-0.004	36.675	-0.002	-0.002	0.000	0.000	0.000
281	A	307	HOH	0	0.009	0.015	20.705	-0.008	-0.008	0.000	0.000	0.000
282	A	308	HOH	0	-0.054	-0.043	39.997	0.000	0.000	0.000	0.000	0.000
283	A	310	HOH	0	0.033	0.032	27.611	0.001	0.001	0.000	0.000	0.000
284	A	311	HOH	0	0.008	-0.003	38.646	-0.001	-0.001	0.000	0.000	0.000
285	A	312	HOH	0	0.003	-0.007	27.844	0.004	0.004	0.000	0.000	0.000
286	A	313	HOH	0	0.031	0.013	11.442	-0.009	-0.009	0.000	0.000	0.000
287	A	315	HOH	0	-0.037	-0.020	26.674	0.000	0.000	0.000	0.000	0.000
288	A	316	HOH	0	-0.025	-0.019	29.062	-0.001	-0.001	0.000	0.000	0.000
289	A	317	HOH	0	-0.059	-0.046	17.959	-0.004	-0.004	0.000	0.000	0.000
290	A	318	HOH	0	-0.039	-0.032	49.982	0.001	0.001	0.000	0.000	0.000
291	A	319	HOH	0	0.031	0.020	32.962	-0.002	-0.002	0.000	0.000	0.000
292	A	320	HOH	0	-0.062	-0.045	40.806	0.001	0.001	0.000	0.000	0.000
293	A	321	HOH	0	-0.024	-0.020	51.956	0.000	0.000	0.000	0.000	0.000
294	A	324	HOH	0	0.022	0.019	48.649	-0.001	-0.001	0.000	0.000	0.000
295	A	325	HOH	0	-0.017	-0.014	13.822	0.018	0.018	0.000	0.000	0.000
296	A	328	HOH	0	-0.009	-0.005	18.948	-0.007	-0.007	0.000	0.000	0.000
297	A	330	HOH	0	0.000	0.002	28.400	0.001	0.001	0.000	0.000	0.000
298	A	331	HOH	0	-0.051	-0.035	36.874	-0.002	-0.002	0.000	0.000	0.000
299	A	332	HOH	0	-0.041	-0.030	34.583	-0.002	-0.002	0.000	0.000	0.000
300	A	334	HOH	0	0.003	0.006	45.471	0.000	0.000	0.000	0.000	0.000
301	A	335	HOH	0	-0.012	-0.012	28.899	-0.004	-0.004	0.000	0.000	0.000
302	A	337	HOH	0	-0.055	-0.033	29.219	0.001	0.001	0.000	0.000	0.000
303	A	338	HOH	0	-0.006	-0.018	30.961	0.001	0.001	0.000	0.000	0.000
304	A	339	HOH	0	-0.018	-0.032	35.733	-0.002	-0.002	0.000	0.000	0.000
305	A	341	HOH	0	-0.036	-0.034	43.227	-0.001	-0.001	0.000	0.000	0.000
306	A	343	HOH	0	0.036	0.021	22.210	-0.004	-0.004	0.000	0.000	0.000
307	A	344	HOH	0	0.037	0.026	33.800	-0.001	-0.001	0.000	0.000	0.000
308	A	345	HOH	0	-0.032	-0.022	29.968	-0.004	-0.004	0.000	0.000	0.000
309	A	347	HOH	0	-0.024	-0.018	19.918	0.002	0.002	0.000	0.000	0.000
310	A	348	HOH	0	0.016	0.004	16.728	0.014	0.014	0.000	0.000	0.000
311	A	349	HOH	0	-0.077	-0.065	45.519	0.000	0.000	0.000	0.000	0.000
312	A	354	HOH	0	-0.004	-0.014	24.046	-0.002	-0.002	0.000	0.000	0.000
313	A	355	HOH	0	-0.032	-0.019	26.647	0.001	0.001	0.000	0.000	0.000
314	A	370	HOH	0	0.037	0.029	8.943	0.036	0.036	0.000	0.000	0.000
315	A	374	HOH	0	-0.021	-0.037	30.736	-0.002	-0.002	0.000	0.000	0.000
316	A	378	HOH	0	-0.041	-0.019	25.111	0.002	0.002	0.000	0.000	0.000
317	A	382	HOH	0	-0.042	-0.027	14.233	0.010	0.010	0.000	0.000	0.000
318	A	383	HOH	0	0.034	0.021	45.781	0.001	0.001	0.000	0.000	0.000
319	A	384	HOH	0	-0.009	-0.009	15.066	0.002	0.002	0.000	0.000	0.000
320	A	386	HOH	0	0.009	-0.003	44.691	0.001	0.001	0.000	0.000	0.000
321	A	397	HOH	0	-0.025	-0.025	31.832	-0.003	-0.003	0.000	0.000	0.000
322	A	416	HOH	0	-0.084	-0.057	27.311	0.003	0.003	0.000	0.000	0.000
323	A	423	HOH	0	-0.067	-0.051	14.022	0.009	0.009	0.000	0.000	0.000
324	A	427	HOH	0	-0.028	-0.012	24.115	0.000	0.000	0.000	0.000	0.000
325	A	441	HOH	0	-0.008	-0.010	19.920	0.001	0.001	0.000	0.000	0.000
326	A	447	HOH	0	0.034	0.020	13.155	-0.011	-0.011	0.000	0.000	0.000
327	A	461	HOH	0	0.055	0.041	9.060	0.039	0.039	0.000	0.000	0.000
328	A	467	HOH	0	-0.021	-0.017	23.573	0.001	0.001	0.000	0.000	0.000
329	A	476	HOH	0	-0.058	-0.050	27.572	0.003	0.003	0.000	0.000	0.000
330	A	477	HOH	0	-0.022	-0.021	30.947	-0.001	-0.001	0.000	0.000	0.000
331	A	485	HOH	0	-0.020	-0.026	36.682	0.002	0.002	0.000	0.000	0.000
332	A	492	HOH	0	0.002	-0.005	40.639	0.000	0.000	0.000	0.000	0.000
333	A	499	HOH	0	-0.030	-0.015	17.272	0.016	0.016	0.000	0.000	0.000
334	A	504	HOH	0	-0.019	-0.013	39.038	0.000	0.000	0.000	0.000	0.000
335	A	546	HOH	0	-0.015	-0.031	34.916	-0.001	-0.001	0.000	0.000	0.000
336	A	550	HOH	0	0.005	0.003	29.623	-0.002	-0.002	0.000	0.000	0.000
337	A	585	HOH	0	-0.059	0.021	35.201	0.001	0.001	0.000	0.000	0.000
338	A	599	HOH	0	0.004	-0.006	29.267	0.001	0.001	0.000	0.000	0.000
339	B	231	HOH	0	0.035	0.019	34.720	-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)