FMO DATABASE

FMODB ID: P37VL

Calculation Name: 4I6X-A-Xray34

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4I6X

Chain ID: A

ChEMBL ID:
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UniProt ID: Q14554

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	190
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1170381.153463
FMO2-HF: Nuclear repulsion	1118013.475182
FMO2-HF: Total energy	-52367.67828
FMO2-MP2: Total energy	-52517.855694

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:MET)

Summations of interaction energy for fragment #1(A:28:MET)

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.
-20.979	-13.166	27.127	-12.298	-22.639	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.048

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	ILE	0	-0.036	-0.003	3.026	-2.624	0.071	0.162	-1.313	-1.544	-0.007
4	A	31	GLU	-1	-0.913	-0.962	5.025	0.697	0.873	-0.001	-0.006	-0.169	0.000
5	A	32	ARG	1	0.906	0.954	7.619	0.332	0.332	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.008	-0.011	11.180	0.095	0.095	0.000	0.000	0.000	0.000
7	A	34	SER	0	0.042	0.015	13.793	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.827	-0.904	17.526	0.039	0.039	0.000	0.000	0.000	0.000
9	A	36	PRO	0	-0.036	-0.031	18.343	0.019	0.019	0.000	0.000	0.000	0.000
10	A	37	LYS	1	0.916	0.961	19.901	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	38	ASP	-1	-0.706	-0.839	15.235	0.113	0.113	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.016	0.016	14.170	0.048	0.048	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.871	0.929	16.243	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.985	0.989	15.859	-0.229	-0.229	0.000	0.000	0.000	0.000
15	A	42	LEU	0	0.032	0.023	10.048	0.035	0.035	0.000	0.000	0.000	0.000
16	A	43	LEU	0	-0.017	-0.016	13.861	0.041	0.041	0.000	0.000	0.000	0.000
17	A	44	ARG	1	0.893	0.954	15.926	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	45	THR	0	-0.071	-0.027	14.177	0.018	0.018	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.920	0.970	6.406	-1.494	-1.494	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.125	0.062	13.022	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	48	ASN	0	-0.019	0.010	11.399	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.033	-0.011	10.623	0.149	0.149	0.000	0.000	0.000	0.000
23	A	50	LEU	0	-0.003	0.004	10.167	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	51	VAL	0	-0.006	-0.008	10.288	0.007	0.007	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.017	-0.006	11.484	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	53	TYR	0	0.044	0.017	13.049	0.004	0.004	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.003	-0.011	15.546	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	55	LYS	1	0.925	0.978	17.475	0.133	0.133	0.000	0.000	0.000	0.000
29	A	56	SER	0	0.047	-0.014	19.199	0.013	0.013	0.000	0.000	0.000	0.000
30	A	57	GLU	-1	-0.906	-0.942	15.167	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.050	0.032	16.150	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.073	-0.028	17.597	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.021	0.002	13.467	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.892	-0.924	12.912	-0.317	-0.317	0.000	0.000	0.000	0.000
35	A	62	ASN	0	0.021	0.000	11.804	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	63	HIS	0	0.034	0.028	11.631	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	64	LEU	0	0.036	0.026	8.688	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	65	ARG	1	0.972	1.010	7.018	-0.221	-0.221	0.000	0.000	0.000	0.000
39	A	66	LEU	0	-0.018	-0.001	6.997	0.021	0.021	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.035	0.000	6.883	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	68	SER	0	0.052	0.025	3.082	-1.696	-0.935	0.063	-0.272	-0.551	0.001
42	A	69	THR	0	-0.033	-0.026	2.052	-5.731	-6.583	5.587	-2.324	-2.410	-0.027
43	A	70	VAL	0	0.019	0.000	4.581	-0.387	-0.267	-0.001	-0.007	-0.112	0.000
44	A	71	ALA	0	0.033	0.014	2.271	-0.542	-0.578	3.218	-1.038	-2.144	0.002
45	A	72	GLN	0	0.053	0.040	1.989	-8.384	-6.008	10.276	-4.933	-7.719	-0.036
46	A	73	ALA	0	0.003	0.013	2.886	3.480	1.725	-0.017	2.196	-0.425	-0.001
47	A	74	VAL	0	-0.001	0.006	4.800	0.313	0.413	-0.001	-0.006	-0.093	0.000
48	A	75	LYS	1	0.980	1.009	2.090	0.632	-0.085	4.060	-0.603	-2.740	0.004
49	A	76	GLY	0	-0.010	-0.003	3.802	-0.240	-0.132	0.010	0.022	-0.140	0.000
50	A	77	GLN	0	0.041	0.030	6.680	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.010	0.018	7.126	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	79	THR	0	-0.015	-0.013	5.905	0.826	0.826	0.000	0.000	0.000	0.000
53	A	80	ILE	0	0.007	0.004	5.578	-0.588	-0.588	0.000	0.000	0.000	0.000
54	A	81	CYS	0	-0.041	0.010	5.934	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	82	TRP	0	0.005	-0.017	8.380	0.033	0.033	0.000	0.000	0.000	0.000
56	A	83	VAL	0	0.001	0.003	11.119	0.059	0.059	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.751	-0.877	14.690	-0.211	-0.211	0.000	0.000	0.000	0.000
58	A	94	CYS	0	-0.041	-0.034	17.003	0.036	0.036	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.002	0.007	20.153	0.021	0.021	0.000	0.000	0.000	0.000
60	A	87	ASP	-1	-0.844	-0.901	19.809	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	88	ALA	0	-0.036	-0.036	21.735	0.008	0.008	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.960	-0.969	22.202	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	90	SER	0	0.002	-0.002	18.914	0.008	0.008	0.000	0.000	0.000	0.000
64	A	91	ARG	1	0.941	0.986	20.947	0.075	0.075	0.000	0.000	0.000	0.000
65	A	92	LYS	1	0.938	0.961	23.740	0.020	0.020	0.000	0.000	0.000	0.000
66	A	93	LEU	0	0.041	0.029	17.173	0.012	0.012	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.981	0.992	21.594	0.025	0.025	0.000	0.000	0.000	0.000
68	A	96	LYS	1	0.855	0.941	22.884	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	97	MET	0	-0.051	-0.010	18.819	0.014	0.014	0.000	0.000	0.000	0.000
70	A	98	LYS	1	0.943	0.983	22.174	0.016	0.016	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.010	0.024	19.948	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	100	ASP	-1	-0.854	-0.907	22.802	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.036	-0.028	20.102	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.078	-0.061	24.429	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.003	0.012	26.389	0.002	0.002	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.969	0.963	27.104	0.055	0.055	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.892	-0.936	26.641	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	106	LYS	1	0.782	0.896	21.912	0.107	0.107	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.929	0.963	18.739	0.204	0.204	0.000	0.000	0.000	0.000
80	A	108	VAL	0	0.016	-0.011	16.029	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	109	GLU	-1	-0.750	-0.841	17.755	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.037	-0.017	12.078	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	111	PHE	0	-0.016	0.008	15.531	0.021	0.021	0.000	0.000	0.000	0.000
84	A	112	HIS	0	0.021	0.009	13.948	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	113	TYR	0	0.022	0.012	15.075	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	114	GLN	0	0.027	-0.004	15.371	0.037	0.037	0.000	0.000	0.000	0.000
87	A	115	ASP	-1	-0.880	-0.949	17.160	0.109	0.109	0.000	0.000	0.000	0.000
88	A	116	GLY	0	-0.007	0.007	17.539	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.049	-0.017	18.844	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	118	PHE	0	0.003	0.000	19.760	0.005	0.005	0.000	0.000	0.000	0.000
91	A	119	HIS	0	0.033	0.064	19.497	0.006	0.006	0.000	0.000	0.000	0.000
92	A	120	THR	0	0.004	-0.007	19.585	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	121	GLU	-1	-0.776	-0.853	19.297	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	122	TYR	0	-0.083	-0.070	16.151	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	ASN	0	0.018	0.059	18.342	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	124	ARG	1	0.951	0.973	18.576	0.136	0.136	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.022	0.010	18.732	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.031	0.020	14.092	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	127	THR	0	0.015	0.014	14.073	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.066	0.028	7.776	0.037	0.037	0.000	0.000	0.000	0.000
101	A	129	LYS	1	1.002	0.991	11.715	0.163	0.163	0.000	0.000	0.000	0.000
102	A	130	SER	0	-0.012	0.008	14.504	0.030	0.030	0.000	0.000	0.000	0.000
103	A	131	ILE	0	0.061	0.037	10.874	0.029	0.029	0.000	0.000	0.000	0.000
104	A	132	VAL	0	-0.012	-0.002	8.979	0.034	0.034	0.000	0.000	0.000	0.000
105	A	133	ALA	0	-0.005	-0.008	11.348	0.059	0.059	0.000	0.000	0.000	0.000
106	A	134	PHE	0	0.003	0.005	14.066	0.037	0.037	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.012	-0.004	9.045	0.039	0.039	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.847	0.934	10.310	0.348	0.348	0.000	0.000	0.000	0.000
109	A	137	ASP	-1	-0.836	-0.898	13.641	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	138	PRO	0	0.018	0.028	17.325	0.016	0.016	0.000	0.000	0.000	0.000
111	A	139	LYS	1	0.786	0.877	15.828	0.017	0.017	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.018	0.014	21.452	0.011	0.011	0.000	0.000	0.000	0.000
113	A	141	PRO	0	0.006	0.004	24.285	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	142	PRO	0	0.008	0.001	27.453	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.020	0.009	29.580	0.002	0.002	0.000	0.000	0.000	0.000
116	A	144	TRP	0	-0.001	0.009	31.816	0.002	0.002	0.000	0.000	0.000	0.000
117	A	0	NME	0	0.027	0.018	33.830	0.002	0.002	0.000	0.000	0.000	0.000
118	A	201	HOH	0	-0.022	-0.013	15.152	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	202	HOH	0	-0.014	-0.012	19.766	0.003	0.003	0.000	0.000	0.000	0.000
120	A	203	HOH	0	-0.033	-0.019	5.864	0.073	0.073	0.000	0.000	0.000	0.000
121	A	204	HOH	0	-0.013	-0.019	15.924	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	205	HOH	0	0.039	0.023	19.797	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	206	HOH	0	-0.005	-0.010	18.991	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	207	HOH	0	-0.021	-0.035	19.933	0.006	0.006	0.000	0.000	0.000	0.000
125	A	208	HOH	0	-0.023	-0.014	16.576	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	209	HOH	0	0.026	0.015	22.119	0.002	0.002	0.000	0.000	0.000	0.000
127	A	210	HOH	0	-0.024	-0.021	3.061	1.701	2.202	0.500	-0.348	-0.653	-0.003
128	A	211	HOH	0	-0.030	-0.019	14.698	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	212	HOH	0	-0.040	-0.048	15.382	0.002	0.002	0.000	0.000	0.000	0.000
130	A	214	HOH	0	0.017	0.014	13.226	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	215	HOH	0	0.007	0.010	17.083	0.012	0.012	0.000	0.000	0.000	0.000
132	A	216	HOH	0	-0.008	-0.001	20.099	0.000	0.000	0.000	0.000	0.000	0.000
133	A	217	HOH	0	-0.005	-0.020	14.834	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	219	HOH	0	-0.028	-0.024	23.633	0.004	0.004	0.000	0.000	0.000	0.000
135	A	220	HOH	0	0.035	0.012	16.243	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	221	HOH	0	-0.037	-0.025	12.102	0.024	0.024	0.000	0.000	0.000	0.000
137	A	222	HOH	0	0.022	0.014	5.579	-0.184	-0.184	0.000	0.000	0.000	0.000
138	A	223	HOH	0	-0.007	-0.005	8.661	0.111	0.111	0.000	0.000	0.000	0.000
139	A	228	HOH	0	-0.042	-0.058	23.749	0.002	0.002	0.000	0.000	0.000	0.000
140	A	229	HOH	0	0.041	0.021	9.752	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	230	HOH	0	-0.048	-0.029	21.816	0.001	0.001	0.000	0.000	0.000	0.000
142	A	231	HOH	0	0.001	0.003	24.905	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	233	HOH	0	-0.032	-0.025	17.197	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	234	HOH	0	0.034	0.041	22.951	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	235	HOH	0	-0.018	-0.007	19.715	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	236	HOH	0	0.008	0.011	15.179	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	239	HOH	0	0.055	0.033	24.666	0.002	0.002	0.000	0.000	0.000	0.000
148	A	240	HOH	0	-0.023	-0.007	21.282	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	241	HOH	0	0.024	0.013	19.250	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	247	HOH	0	0.001	-0.005	21.415	0.003	0.003	0.000	0.000	0.000	0.000
151	A	250	HOH	0	-0.048	-0.043	11.808	0.020	0.020	0.000	0.000	0.000	0.000
152	A	252	HOH	0	-0.051	-0.037	20.542	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	253	HOH	0	-0.008	-0.005	24.349	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	254	HOH	0	-0.004	0.003	29.481	0.000	0.000	0.000	0.000	0.000	0.000
155	A	255	HOH	0	-0.026	-0.018	23.303	0.004	0.004	0.000	0.000	0.000	0.000
156	A	256	HOH	0	-0.035	-0.034	21.302	0.002	0.002	0.000	0.000	0.000	0.000
157	A	258	HOH	0	-0.045	-0.033	5.105	0.111	0.111	0.000	0.000	0.000	0.000
158	A	259	HOH	0	-0.016	-0.010	8.594	0.059	0.059	0.000	0.000	0.000	0.000
159	A	263	HOH	0	-0.002	-0.005	11.820	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	264	HOH	0	-0.011	-0.008	14.871	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	265	HOH	0	0.039	0.024	23.995	0.001	0.001	0.000	0.000	0.000	0.000
162	A	266	HOH	0	0.003	0.003	21.666	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	270	HOH	0	-0.033	-0.027	14.879	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	271	HOH	0	-0.031	-0.019	10.956	0.008	0.008	0.000	0.000	0.000	0.000
165	A	272	HOH	0	-0.038	-0.025	26.187	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	273	HOH	0	-0.038	-0.026	35.982	0.000	0.000	0.000	0.000	0.000	0.000
167	A	274	HOH	0	-0.036	-0.023	3.520	-0.203	0.300	0.023	-0.241	-0.284	-0.001
168	A	275	HOH	0	-0.050	-0.027	17.137	0.009	0.009	0.000	0.000	0.000	0.000
169	A	276	HOH	0	-0.017	-0.028	20.252	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	277	HOH	0	-0.021	-0.019	20.375	0.000	0.000	0.000	0.000	0.000	0.000
171	A	279	HOH	0	-0.043	-0.026	24.520	0.000	0.000	0.000	0.000	0.000	0.000
172	A	282	HOH	0	0.012	0.004	24.972	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	283	HOH	0	-0.007	-0.021	14.130	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	285	HOH	0	0.000	-0.002	17.593	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	287	HOH	0	-0.029	-0.021	23.851	0.000	0.000	0.000	0.000	0.000	0.000
176	A	288	HOH	0	0.007	0.002	22.222	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	289	HOH	0	-0.009	-0.014	23.166	0.003	0.003	0.000	0.000	0.000	0.000
178	A	290	HOH	0	-0.039	-0.025	17.931	0.011	0.011	0.000	0.000	0.000	0.000
179	A	295	HOH	0	-0.017	-0.017	2.480	-1.639	0.208	1.080	-1.441	-1.486	-0.009
180	A	307	HOH	0	0.038	0.023	12.037	0.002	0.002	0.000	0.000	0.000	0.000
181	A	309	HOH	0	0.036	0.040	7.779	0.070	0.070	0.000	0.000	0.000	0.000
182	A	311	HOH	0	0.006	-0.001	4.481	-0.480	-0.440	0.000	-0.006	-0.033	0.000
183	A	312	HOH	0	-0.012	-0.011	3.303	-2.802	-2.296	0.676	-0.550	-0.632	0.001
184	A	313	HOH	0	0.027	0.030	2.698	-1.190	0.180	1.492	-1.392	-1.471	-0.011
185	A	314	HOH	0	-0.022	-0.037	4.389	-0.394	-0.324	0.000	-0.036	-0.033	0.000
186	A	317	HOH	0	0.008	-0.003	19.325	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	318	HOH	0	0.039	0.030	13.126	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	321	HOH	0	-0.040	-0.028	9.510	0.037	0.037	0.000	0.000	0.000	0.000
189	A	323	HOH	0	-0.057	-0.085	18.533	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	324	HOH	0	-0.015	-0.060	20.420	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:MET)