FMO DATABASE

FMODB ID: XYN12

Calculation Name: 1WHI-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WHI

Chain ID: A

ChEMBL ID:

UniProt ID: P04450

Base Structure: X-ray

Registration Date: 2018-09-06

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	184
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1147758.124723
FMO2-HF: Nuclear repulsion	1096664.851216
FMO2-HF: Total energy	-51093.273507
FMO2-MP2: Total energy	-51241.616914

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-5.992	-0.048000000000001	11.187	-5.294	-11.835	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

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	3	GLN	0	-0.006	-0.012	2.691	0.358	3.061	0.097	-1.055	-1.745	0.001
4	A	4	GLN	0	0.041	0.014	5.499	0.428	0.428	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.865	-0.951	8.437	-0.916	-0.916	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.015	0.025	5.579	-0.415	-0.415	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.964	0.984	7.853	0.471	0.471	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.039	-0.009	7.839	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	LYS	1	1.026	1.020	11.249	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.001	0.000	13.873	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.014	0.004	16.133	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.684	-0.810	17.866	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.010	0.003	21.179	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.023	-0.040	21.584	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.030	0.017	23.706	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.047	-0.012	19.726	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.876	0.939	19.867	0.093	0.093	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.900	-0.958	14.474	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.015	0.002	13.228	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.021	-0.002	11.676	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.005	0.000	8.544	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.029	0.041	11.459	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	LYS	1	1.004	0.981	11.110	0.471	0.471	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.005	0.020	6.795	0.027	0.027	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.029	-0.012	10.273	0.100	0.100	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.039	-0.003	11.861	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.018	0.025	13.660	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.005	-0.009	13.101	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.070	0.034	11.705	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.775	0.904	6.290	0.981	0.981	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.961	0.982	6.416	0.720	0.720	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.016	0.007	2.330	-2.821	0.057	2.945	-1.349	-4.474	-0.008
33	A	33	ALA	0	-0.001	0.013	4.097	0.354	0.590	-0.001	-0.017	-0.217	0.000
34	A	34	ASN	0	0.010	0.004	4.709	-0.497	-0.360	-0.001	-0.009	-0.126	0.000
35	A	35	ILE	0	0.059	0.011	6.767	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.003	0.017	10.304	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.781	-0.866	7.676	-0.997	-0.997	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.004	-0.004	11.025	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.027	-0.012	9.218	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.007	0.005	12.277	0.123	0.123	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.013	-0.006	13.599	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.069	0.051	15.291	0.054	0.054	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.017	-0.015	17.085	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.911	0.965	15.374	0.226	0.226	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.845	-0.933	18.762	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.029	0.002	20.984	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.019	-0.004	23.716	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.030	0.016	26.893	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.006	0.009	29.921	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.035	28.984	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.003	-0.003	27.251	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.025	0.000	22.488	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.985	0.982	25.627	0.125	0.125	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.942	0.974	22.876	0.103	0.103	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.020	0.008	22.000	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.055	0.051	22.999	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.007	0.001	18.698	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.051	-0.016	17.701	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.958	0.975	16.822	0.284	0.284	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.013	-0.004	14.486	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.009	0.023	13.826	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.011	-0.012	8.032	0.047	0.047	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.010	-0.008	11.402	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.793	0.904	11.115	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.014	-0.014	5.620	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.960	0.987	5.988	-1.273	-1.273	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.919	0.954	1.801	-2.115	-3.677	7.361	-1.691	-4.108	0.003
68	A	68	GLY	0	0.044	0.018	5.600	-0.173	-0.173	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.041	-0.009	7.370	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.919	0.946	9.711	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.724	0.821	11.559	-0.213	-0.213	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.033	0.005	14.843	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.824	-0.898	17.469	0.159	0.159	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.021	0.000	17.486	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.054	-0.024	17.259	0.041	0.041	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.033	-0.001	11.273	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.021	0.027	12.991	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.902	0.939	9.672	-0.941	-0.941	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.038	0.016	10.200	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.819	-0.893	10.571	0.622	0.622	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.861	-0.926	10.399	0.194	0.194	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.006	-0.022	5.305	0.150	0.150	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.005	0.005	8.723	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.057	-0.026	11.426	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.054	0.038	13.533	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.003	0.000	17.165	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.019	-0.001	17.866	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.925	0.960	20.852	0.111	0.111	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.904	-0.969	22.234	-0.249	-0.249	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.851	-0.923	23.253	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.895	0.952	18.164	0.250	0.250	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.013	0.014	21.909	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.021	-0.006	22.044	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.855	0.911	22.903	0.192	0.192	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.001	0.012	23.764	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.036	-0.042	25.315	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.888	0.945	25.554	0.041	0.041	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.007	0.001	19.613	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.016	-0.015	20.371	0.013	0.013	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.052	0.017	18.800	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.035	0.025	17.056	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.011	0.000	15.991	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.031	0.018	13.976	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.955	0.956	15.958	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.738	-0.852	12.922	0.067	0.067	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.050	-0.024	14.496	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.947	0.967	16.988	0.037	0.037	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.829	-0.888	16.913	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.838	0.930	12.752	0.253	0.253	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.858	-0.942	17.756	-0.152	-0.152	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.019	0.005	15.944	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.045	0.006	20.782	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.971	0.995	24.139	0.080	0.080	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.038	0.009	18.631	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.011	0.001	19.772	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.080	-0.042	22.576	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.024	-0.021	24.167	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.018	0.002	21.189	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.034	-0.010	21.728	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.807	-0.892	22.332	0.109	0.109	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.044	-0.014	20.046	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	ILE	-1	-0.720	-0.837	17.757	0.127	0.127	0.000	0.000	0.000	0.000
123	A	200	HOH	0	-0.026	-0.020	21.916	0.003	0.003	0.000	0.000	0.000	0.000
124	A	201	HOH	0	-0.002	-0.010	27.235	0.000	0.000	0.000	0.000	0.000	0.000
125	A	202	HOH	0	-0.051	-0.050	21.276	0.009	0.009	0.000	0.000	0.000	0.000
126	A	203	HOH	0	-0.017	-0.005	6.722	0.206	0.206	0.000	0.000	0.000	0.000
127	A	204	HOH	0	0.002	0.002	10.420	0.069	0.069	0.000	0.000	0.000	0.000
128	A	205	HOH	0	0.023	0.010	10.198	0.086	0.086	0.000	0.000	0.000	0.000
129	A	206	HOH	0	-0.031	-0.036	22.223	0.005	0.005	0.000	0.000	0.000	0.000
130	A	207	HOH	0	0.018	0.011	24.213	0.001	0.001	0.000	0.000	0.000	0.000
131	A	208	HOH	0	0.015	0.017	23.443	0.000	0.000	0.000	0.000	0.000	0.000
132	A	209	HOH	0	-0.014	-0.008	2.751	-1.678	-0.482	0.737	-1.025	-0.908	-0.010
133	A	210	HOH	0	0.003	-0.006	2.845	-0.582	-0.304	0.049	-0.132	-0.195	0.000
134	A	212	HOH	0	0.014	0.002	13.354	0.042	0.042	0.000	0.000	0.000	0.000
135	A	213	HOH	0	-0.045	-0.023	14.958	0.021	0.021	0.000	0.000	0.000	0.000
136	A	214	HOH	0	-0.009	-0.012	11.047	0.056	0.056	0.000	0.000	0.000	0.000
137	A	215	HOH	0	-0.006	-0.019	3.671	0.645	0.723	0.000	-0.016	-0.062	0.000
138	A	217	HOH	0	0.016	0.012	7.198	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	219	HOH	0	-0.019	-0.014	19.247	0.004	0.004	0.000	0.000	0.000	0.000
140	A	220	HOH	0	0.025	0.019	29.368	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	221	HOH	0	0.032	0.011	27.403	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	222	HOH	0	-0.037	-0.020	18.092	0.011	0.011	0.000	0.000	0.000	0.000
143	A	224	HOH	0	-0.034	-0.017	11.879	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	225	HOH	0	-0.038	-0.021	13.452	0.044	0.044	0.000	0.000	0.000	0.000
145	A	227	HOH	0	-0.036	-0.026	12.972	0.038	0.038	0.000	0.000	0.000	0.000
146	A	229	HOH	0	-0.023	-0.009	11.184	0.032	0.032	0.000	0.000	0.000	0.000
147	A	230	HOH	0	0.040	0.022	16.580	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	231	HOH	0	0.027	0.016	13.942	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	232	HOH	0	-0.019	-0.021	7.089	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	235	HOH	0	-0.037	-0.036	13.635	0.025	0.025	0.000	0.000	0.000	0.000
151	A	236	HOH	0	-0.034	-0.022	10.572	0.037	0.037	0.000	0.000	0.000	0.000
152	A	237	HOH	0	-0.035	-0.022	7.187	0.002	0.002	0.000	0.000	0.000	0.000
153	A	238	HOH	0	-0.009	-0.018	15.936	0.022	0.022	0.000	0.000	0.000	0.000
154	A	241	HOH	0	-0.035	-0.025	26.590	0.000	0.000	0.000	0.000	0.000	0.000
155	A	242	HOH	0	-0.036	-0.032	27.855	0.001	0.001	0.000	0.000	0.000	0.000
156	A	243	HOH	0	-0.002	-0.005	30.087	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	247	HOH	0	-0.026	-0.016	26.943	0.005	0.005	0.000	0.000	0.000	0.000
158	A	248	HOH	0	-0.001	-0.019	23.973	0.004	0.004	0.000	0.000	0.000	0.000
159	A	249	HOH	0	0.035	0.020	24.507	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	252	HOH	0	0.028	0.034	16.764	0.015	0.015	0.000	0.000	0.000	0.000
161	A	253	HOH	0	-0.023	-0.014	13.143	0.004	0.004	0.000	0.000	0.000	0.000
162	A	254	HOH	0	-0.028	-0.014	20.478	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	255	HOH	0	-0.015	-0.008	13.035	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	256	HOH	0	-0.048	-0.035	17.418	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	257	HOH	0	0.005	-0.015	14.411	0.001	0.001	0.000	0.000	0.000	0.000
166	A	258	HOH	0	-0.011	0.006	9.357	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	259	HOH	0	-0.052	-0.029	15.375	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	261	HOH	0	0.020	0.014	21.131	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	262	HOH	0	-0.039	-0.023	28.995	0.000	0.000	0.000	0.000	0.000	0.000
170	A	263	HOH	0	0.009	0.006	25.877	0.000	0.000	0.000	0.000	0.000	0.000
171	A	265	HOH	0	-0.015	-0.006	25.734	0.005	0.005	0.000	0.000	0.000	0.000
172	A	266	HOH	0	0.036	0.015	26.762	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	269	HOH	0	0.009	0.022	26.645	0.002	0.002	0.000	0.000	0.000	0.000
174	A	272	HOH	0	0.028	0.022	29.071	0.001	0.001	0.000	0.000	0.000	0.000
175	A	274	HOH	0	0.042	0.021	23.383	0.000	0.000	0.000	0.000	0.000	0.000
176	A	276	HOH	0	-0.014	-0.023	13.413	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	277	HOH	0	0.034	0.027	24.163	0.003	0.003	0.000	0.000	0.000	0.000
178	A	278	HOH	0	-0.064	-0.054	15.166	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	283	HOH	0	-0.033	-0.013	26.876	0.002	0.002	0.000	0.000	0.000	0.000
180	A	284	HOH	0	0.014	0.005	25.674	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	285	HOH	0	-0.056	-0.038	22.785	0.002	0.002	0.000	0.000	0.000	0.000
182	A	286	HOH	0	-0.074	-0.046	22.971	0.002	0.002	0.000	0.000	0.000	0.000
183	A	299	HOH	0	-0.002	0.001	27.757	0.001	0.001	0.000	0.000	0.000	0.000
184	A	301	HOH	0	0.000	-0.004	8.213	0.004	0.004	0.000	0.000	0.000	0.000

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