FMO DATABASE

FMODB ID: XYN72

Calculation Name: 2ZCW-A-Xray32

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol

ligand 3-letter code: MPD

PDB ID: 2ZCW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIL0

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	299
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2430224.491752
FMO2-HF: Nuclear repulsion	2347836.767815
FMO2-HF: Total energy	-82387.723937
FMO2-MP2: Total energy	-82630.867008

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
2.101	3.393	0.05	-0.669	-0.672	-0.002

Interaction energy analysis for fragmet #1(A:4: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 : -0.003

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	6	THR	0	-0.035	-0.038	3.835	1.327	2.072	-0.011	-0.361	-0.373	0.000
4	A	7	VAL	0	0.006	0.017	7.111	0.008	0.008	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.046	-0.022	10.708	0.104	0.104	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.006	0.002	13.799	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.898	0.957	17.492	0.189	0.189	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.011	-0.010	20.883	0.004	0.004	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.015	-0.009	23.328	0.002	0.002	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.875	-0.925	20.637	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.014	-0.012	21.458	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.061	-0.026	15.900	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.054	-0.033	16.150	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	17	TYR	0	0.039	0.042	19.846	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.001	0.021	22.907	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.032	0.018	25.412	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.023	-0.017	24.008	0.002	0.002	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.015	0.009	19.052	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.005	0.015	19.834	0.008	0.008	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.008	-0.025	18.463	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.920	0.952	12.700	0.284	0.284	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.760	-0.860	13.897	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.786	0.894	9.292	0.247	0.247	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.003	0.022	11.873	0.000	0.000	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.010	-0.020	10.380	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.919	0.958	9.594	-0.242	-0.242	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.016	-0.008	11.125	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.031	0.001	7.766	0.051	0.051	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.820	-0.892	12.324	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.041	0.026	15.579	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.041	-0.032	18.758	0.017	0.017	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.015	0.018	17.111	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.885	0.948	20.439	0.071	0.071	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.023	0.003	20.021	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.836	-0.901	23.948	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.026	0.023	27.261	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.023	-0.023	29.340	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.783	-0.878	31.848	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.872	-0.965	35.082	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.931	-0.927	37.323	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.048	-0.015	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.036	0.003	34.327	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.065	0.038	30.779	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.035	0.010	31.774	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.018	-0.041	27.586	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.024	-0.006	26.707	0.006	0.006	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.800	0.878	19.331	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.022	0.035	23.779	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.004	0.001	17.417	0.015	0.015	0.000	0.000	0.000	0.000
50	A	53	ARG	1	1.011	1.006	19.687	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.031	0.013	15.816	0.008	0.008	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.026	-0.010	14.036	0.018	0.018	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.029	-0.003	15.039	0.028	0.028	0.000	0.000	0.000	0.000
54	A	57	PHE	0	0.029	0.000	11.322	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.009	0.001	14.992	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.084	0.048	15.136	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.773	-0.883	15.810	0.006	0.006	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.737	-0.830	16.837	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.010	0.007	15.524	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.074	-0.020	12.287	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.068	-0.039	16.288	0.016	0.016	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.008	0.026	19.788	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.038	-0.008	21.604	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.905	-0.969	22.663	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.788	0.893	18.114	0.089	0.089	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.001	0.001	23.820	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.079	-0.064	20.172	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.065	0.030	23.843	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.030	-0.018	19.302	0.010	0.010	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.837	-0.918	21.016	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.010	0.010	19.703	0.008	0.008	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.007	0.005	21.211	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.011	-0.019	20.647	0.010	0.010	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.806	-0.898	19.506	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.040	-0.014	16.045	0.015	0.015	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.800	0.877	10.709	0.192	0.192	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.005	-0.023	11.164	0.072	0.072	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.745	-0.865	5.012	0.430	0.519	-0.001	-0.005	-0.083	0.000
79	A	82	PRO	0	-0.005	-0.001	5.981	0.222	0.222	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.003	0.022	5.829	0.027	0.027	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.023	0.015	5.256	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.772	-0.867	7.706	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.036	-0.009	10.605	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.010	0.009	9.647	0.099	0.099	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.774	-0.867	9.780	0.745	0.745	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.004	-0.020	11.699	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.867	-0.932	12.480	0.379	0.379	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.024	0.029	7.796	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.017	0.011	11.681	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.947	0.975	14.524	-0.236	-0.236	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.814	-0.899	13.624	0.198	0.198	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.019	0.021	14.019	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.016	-0.002	15.718	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.051	-0.023	18.815	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	98	HIS	1	0.898	0.941	16.876	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.034	0.035	18.630	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.043	-0.010	21.223	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.043	-0.032	22.767	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.027	0.005	23.160	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.022	0.021	24.344	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.020	0.007	26.969	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.838	-0.879	25.951	0.022	0.022	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.052	0.034	28.227	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	TYR	0	-0.011	-0.010	29.959	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.975	0.992	32.110	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.877	0.945	30.289	0.008	0.008	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.005	-0.001	33.218	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.845	-0.913	36.001	0.017	0.017	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.832	0.918	35.005	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.019	-0.018	35.686	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.001	0.017	39.455	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.096	-0.035	41.836	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.052	-0.021	39.893	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.943	0.976	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.046	0.017	41.130	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.798	0.876	42.200	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.016	-0.007	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.880	0.931	38.258	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	MET	0	0.009	0.011	37.883	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.008	0.013	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.010	-0.019	36.008	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.002	0.008	33.804	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.011	0.004	33.285	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.030	0.050	33.902	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.911	-0.909	29.105	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.023	-0.002	28.958	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.090	-0.083	29.376	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.993	-0.980	27.573	0.012	0.012	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.065	-0.046	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.004	-0.007	21.909	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.028	-0.002	25.015	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.046	-0.024	27.826	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	HIS	0	-0.042	-0.012	28.914	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.980	-0.986	31.267	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.732	-0.861	34.722	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.929	-0.981	37.765	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.005	0.013	39.055	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.775	0.891	39.128	0.008	0.008	0.000	0.000	0.000	0.000
139	A	142	VAL	0	0.063	0.024	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.033	-0.017	34.642	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.049	0.000	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.928	0.955	29.621	0.057	0.057	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.007	-0.007	31.625	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	THR	0	0.011	0.047	33.936	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	HIS	0	0.030	-0.024	36.477	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.738	-0.777	36.776	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.769	-0.861	31.084	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.008	0.005	33.737	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.050	-0.019	35.946	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.072	0.046	32.458	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.024	-0.004	32.182	0.002	0.002	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.069	-0.035	33.206	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.023	0.016	35.679	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.078	-0.028	36.847	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.062	0.032	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.947	0.922	40.395	0.031	0.031	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.941	-0.963	42.291	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	161	THR	0	0.000	-0.032	44.214	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.071	0.038	39.826	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.036	-0.023	42.945	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.856	0.921	45.041	0.013	0.013	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.004	0.017	43.530	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.021	0.013	40.352	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.009	-0.002	44.367	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.807	-0.881	47.861	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.019	0.003	42.548	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.021	-0.006	46.101	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.846	0.917	47.272	0.011	0.011	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.763	-0.840	49.253	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.014	0.029	48.610	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.030	-0.022	43.840	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.003	-0.002	41.062	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.983	1.006	42.631	0.014	0.014	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.006	0.018	41.896	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.025	0.007	41.413	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.006	-0.006	40.394	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.033	0.034	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.944	0.985	35.381	0.033	0.033	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.016	0.020	36.845	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.008	0.012	37.356	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.008	-0.007	35.804	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.008	0.001	39.883	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.809	-0.893	43.106	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	LEU	0	0.041	0.012	37.242	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.853	0.929	40.556	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.065	0.034	42.667	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.021	-0.005	39.274	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.952	0.983	38.297	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.878	-0.934	40.414	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.025	-0.001	42.949	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.021	0.016	38.212	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.928	-0.961	39.481	0.014	0.014	0.000	0.000	0.000	0.000
193	A	196	SER	0	0.031	0.028	41.477	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.954	0.973	43.988	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.059	0.034	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	NME	0	-0.056	-0.025	47.890	0.000	0.000	0.000	0.000	0.000	0.000
197	A	301	MPD	0	-0.064	-0.023	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	302	MPD	0	-0.025	-0.006	39.549	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	303	MPD	0	0.056	0.030	48.396	0.001	0.001	0.000	0.000	0.000	0.000
200	A	305	HOH	0	-0.051	-0.039	47.196	0.000	0.000	0.000	0.000	0.000	0.000
201	A	307	HOH	0	0.007	-0.006	21.718	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	308	HOH	0	-0.030	-0.020	17.240	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	309	HOH	0	-0.010	-0.009	32.448	0.001	0.001	0.000	0.000	0.000	0.000
204	A	310	HOH	0	-0.018	-0.018	21.039	0.000	0.000	0.000	0.000	0.000	0.000
205	A	311	HOH	0	-0.018	-0.011	15.618	0.001	0.001	0.000	0.000	0.000	0.000
206	A	312	HOH	0	0.000	0.019	46.064	0.000	0.000	0.000	0.000	0.000	0.000
207	A	313	HOH	0	-0.004	-0.008	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	314	HOH	0	0.039	0.021	19.294	0.003	0.003	0.000	0.000	0.000	0.000
209	A	315	HOH	0	0.005	-0.002	17.862	0.001	0.001	0.000	0.000	0.000	0.000
210	A	316	HOH	0	-0.040	-0.030	25.915	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	317	HOH	0	-0.078	-0.062	13.748	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	319	HOH	0	-0.042	-0.020	39.154	0.000	0.000	0.000	0.000	0.000	0.000
213	A	320	HOH	0	-0.001	0.002	38.818	0.000	0.000	0.000	0.000	0.000	0.000
214	A	323	HOH	0	0.010	0.011	10.325	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	324	HOH	0	-0.021	-0.015	21.952	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	325	HOH	0	-0.044	-0.029	27.363	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	326	HOH	0	-0.069	-0.048	33.811	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	327	HOH	0	-0.044	-0.032	15.050	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	328	HOH	0	-0.017	-0.026	38.922	0.001	0.001	0.000	0.000	0.000	0.000
220	A	329	HOH	0	0.002	-0.010	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	330	HOH	0	-0.060	-0.042	27.691	0.000	0.000	0.000	0.000	0.000	0.000
222	A	331	HOH	0	-0.018	-0.034	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	332	HOH	0	-0.011	-0.030	21.419	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	333	HOH	0	-0.024	-0.009	13.041	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	334	HOH	0	0.003	-0.006	35.074	0.000	0.000	0.000	0.000	0.000	0.000
226	A	335	HOH	0	-0.029	-0.017	23.362	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	336	HOH	0	0.037	0.019	44.693	0.000	0.000	0.000	0.000	0.000	0.000
228	A	337	HOH	0	-0.049	-0.036	25.487	0.001	0.001	0.000	0.000	0.000	0.000
229	A	338	HOH	0	-0.086	-0.078	14.671	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	339	HOH	0	-0.028	-0.015	22.279	0.002	0.002	0.000	0.000	0.000	0.000
231	A	340	HOH	0	-0.043	-0.035	30.977	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	341	HOH	0	-0.054	-0.061	37.993	0.000	0.000	0.000	0.000	0.000	0.000
233	A	342	HOH	0	-0.006	-0.001	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	343	HOH	0	-0.007	-0.008	42.097	0.000	0.000	0.000	0.000	0.000	0.000
235	A	344	HOH	0	-0.038	-0.033	46.003	0.000	0.000	0.000	0.000	0.000	0.000
236	A	345	HOH	0	0.023	-0.006	34.208	0.000	0.000	0.000	0.000	0.000	0.000
237	A	346	HOH	0	-0.036	-0.028	47.435	0.000	0.000	0.000	0.000	0.000	0.000
238	A	349	HOH	0	0.044	0.027	26.078	0.000	0.000	0.000	0.000	0.000	0.000
239	A	350	HOH	0	0.036	0.022	27.167	0.000	0.000	0.000	0.000	0.000	0.000
240	A	351	HOH	0	0.000	-0.003	35.588	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	352	HOH	0	0.007	0.010	13.433	0.019	0.019	0.000	0.000	0.000	0.000
242	A	353	HOH	0	-0.070	-0.051	37.504	0.001	0.001	0.000	0.000	0.000	0.000
243	A	354	HOH	0	-0.056	-0.050	43.157	0.000	0.000	0.000	0.000	0.000	0.000
244	A	355	HOH	0	0.004	-0.013	32.596	0.000	0.000	0.000	0.000	0.000	0.000
245	A	356	HOH	0	-0.039	-0.030	47.762	0.000	0.000	0.000	0.000	0.000	0.000
246	A	357	HOH	0	-0.032	-0.023	8.693	0.007	0.007	0.000	0.000	0.000	0.000
247	A	358	HOH	0	-0.024	-0.010	49.899	0.000	0.000	0.000	0.000	0.000	0.000
248	A	359	HOH	0	-0.020	-0.043	25.224	0.001	0.001	0.000	0.000	0.000	0.000
249	A	360	HOH	0	0.042	0.026	6.505	0.035	0.035	0.000	0.000	0.000	0.000
250	A	361	HOH	0	-0.013	-0.020	38.636	0.001	0.001	0.000	0.000	0.000	0.000
251	A	362	HOH	0	-0.001	-0.011	39.953	0.001	0.001	0.000	0.000	0.000	0.000
252	A	363	HOH	0	-0.002	0.006	38.969	0.001	0.001	0.000	0.000	0.000	0.000
253	A	366	HOH	0	0.003	-0.023	29.272	0.002	0.002	0.000	0.000	0.000	0.000
254	A	367	HOH	0	0.045	0.028	42.715	0.000	0.000	0.000	0.000	0.000	0.000
255	A	369	HOH	0	-0.023	-0.020	21.638	0.003	0.003	0.000	0.000	0.000	0.000
256	A	370	HOH	0	-0.031	-0.024	18.933	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	371	HOH	0	0.010	0.013	14.886	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	373	HOH	0	0.033	0.033	46.039	0.000	0.000	0.000	0.000	0.000	0.000
259	A	374	HOH	0	0.020	0.019	32.270	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	375	HOH	0	-0.061	-0.045	8.709	0.068	0.068	0.000	0.000	0.000	0.000
261	A	378	HOH	0	-0.047	-0.033	53.339	0.000	0.000	0.000	0.000	0.000	0.000
262	A	379	HOH	0	0.028	0.015	9.740	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	380	HOH	0	-0.060	-0.041	50.470	0.000	0.000	0.000	0.000	0.000	0.000
264	A	381	HOH	0	-0.005	-0.012	34.083	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	382	HOH	0	0.020	0.014	8.492	0.056	0.056	0.000	0.000	0.000	0.000
266	A	383	HOH	0	0.041	0.038	53.593	0.000	0.000	0.000	0.000	0.000	0.000
267	A	384	HOH	0	-0.050	-0.030	23.758	0.002	0.002	0.000	0.000	0.000	0.000
268	A	385	HOH	0	0.002	0.004	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	386	HOH	0	-0.032	-0.021	52.256	0.000	0.000	0.000	0.000	0.000	0.000
270	A	388	HOH	0	-0.030	-0.024	14.203	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	389	HOH	0	-0.060	-0.037	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	390	HOH	0	-0.056	-0.042	52.270	0.000	0.000	0.000	0.000	0.000	0.000
273	A	391	HOH	0	-0.011	-0.022	10.854	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	394	HOH	0	0.003	0.011	15.505	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	397	HOH	0	-0.041	-0.024	19.702	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	398	HOH	0	-0.052	-0.032	44.592	0.001	0.001	0.000	0.000	0.000	0.000
277	A	399	HOH	0	-0.001	-0.011	15.649	0.005	0.005	0.000	0.000	0.000	0.000
278	A	400	HOH	0	-0.013	-0.007	24.019	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	402	HOH	0	-0.019	-0.014	46.925	0.000	0.000	0.000	0.000	0.000	0.000
280	A	403	HOH	0	-0.029	-0.024	44.391	0.000	0.000	0.000	0.000	0.000	0.000
281	A	404	HOH	0	-0.056	-0.041	38.385	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	406	HOH	0	0.001	0.004	30.295	0.000	0.000	0.000	0.000	0.000	0.000
283	A	407	HOH	0	0.013	0.014	35.812	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	411	HOH	0	-0.041	-0.020	38.680	0.001	0.001	0.000	0.000	0.000	0.000
285	A	414	HOH	0	-0.023	-0.016	13.889	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	416	HOH	0	-0.026	-0.017	21.306	0.001	0.001	0.000	0.000	0.000	0.000
287	A	420	HOH	0	0.044	0.029	7.601	-0.091	-0.091	0.000	0.000	0.000	0.000
288	A	424	HOH	0	-0.037	-0.026	3.266	-0.385	0.073	0.062	-0.303	-0.216	-0.002
289	A	426	HOH	0	-0.060	-0.057	36.535	0.000	0.000	0.000	0.000	0.000	0.000
290	A	427	HOH	0	0.022	0.014	28.934	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	428	HOH	0	-0.006	-0.011	16.359	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	429	HOH	0	-0.080	-0.067	16.366	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	430	HOH	0	-0.007	-0.014	7.794	0.082	0.082	0.000	0.000	0.000	0.000
294	A	431	HOH	0	-0.014	-0.007	23.181	0.001	0.001	0.000	0.000	0.000	0.000
295	A	434	HOH	0	-0.023	-0.012	52.735	0.000	0.000	0.000	0.000	0.000	0.000
296	A	437	HOH	0	-0.013	-0.067	34.063	0.001	0.001	0.000	0.000	0.000	0.000
297	A	439	HOH	0	0.005	-0.019	41.914	0.000	0.000	0.000	0.000	0.000	0.000
298	A	441	HOH	0	-0.034	-0.024	7.826	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	442	HOH	0	-0.037	-0.021	7.694	-0.079	-0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)