FMO DATABASE

FMODB ID: PGYK1

Calculation Name: 4EVM-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EVM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2019-02-15

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	244
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1594162.913552
FMO2-HF: Nuclear repulsion	1531871.105915
FMO2-HF: Total energy	-62291.807637
FMO2-MP2: Total energy	-62471.421939

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:51:GLU)

Summations of interaction energy for fragment #1(A:51:GLU)

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.
27.893	34.571	3.657	-4.485	-5.85	0.001

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.974 / q_NPA : -0.989

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	53	ALA	0	0.036	0.019	2.795	4.138	7.680	0.361	-1.864	-2.039	-0.003
4	A	54	ASP	-1	-0.775	-0.883	5.153	26.655	26.778	-0.001	-0.004	-0.118	0.000
5	A	55	PHE	0	-0.067	-0.029	7.334	-2.087	-2.087	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.862	-0.939	10.793	18.434	18.434	0.000	0.000	0.000	0.000
7	A	57	LEU	0	-0.025	0.005	14.213	-0.902	-0.902	0.000	0.000	0.000	0.000
8	A	58	MET	0	-0.019	0.012	17.057	-0.326	-0.326	0.000	0.000	0.000	0.000
9	A	59	GLY	0	0.041	0.020	20.548	0.038	0.038	0.000	0.000	0.000	0.000
10	A	60	VAL	0	0.005	0.005	22.064	-0.475	-0.475	0.000	0.000	0.000	0.000
11	A	61	ASP	-1	-0.757	-0.841	23.694	12.380	12.380	0.000	0.000	0.000	0.000
12	A	62	GLY	0	0.001	0.004	25.171	-0.309	-0.309	0.000	0.000	0.000	0.000
13	A	63	LYS	1	0.868	0.930	21.813	-12.205	-12.205	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.012	-0.015	17.678	0.094	0.094	0.000	0.000	0.000	0.000
15	A	65	TYR	0	-0.053	-0.027	15.690	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	66	ARG	1	0.933	0.943	12.477	-17.719	-17.719	0.000	0.000	0.000	0.000
17	A	67	LEU	0	-0.010	0.015	6.382	-0.606	-0.606	0.000	0.000	0.000	0.000
18	A	68	SER	0	-0.019	-0.033	8.217	-0.718	-0.718	0.000	0.000	0.000	0.000
19	A	69	ASP	-1	-0.765	-0.828	9.368	19.581	19.581	0.000	0.000	0.000	0.000
20	A	70	TYR	0	-0.102	-0.067	11.220	-1.386	-1.386	0.000	0.000	0.000	0.000
21	A	71	LYS	1	0.975	0.989	4.920	-45.813	-45.813	0.000	0.000	0.000	0.000
22	A	72	GLY	0	-0.031	-0.006	9.585	-1.981	-1.981	0.000	0.000	0.000	0.000
23	A	73	LYS	1	0.865	0.914	11.591	-18.409	-18.409	0.000	0.000	0.000	0.000
24	A	74	LYS	1	0.887	0.958	10.790	-15.291	-15.291	0.000	0.000	0.000	0.000
25	A	75	VAL	0	-0.005	-0.004	10.230	-1.204	-1.204	0.000	0.000	0.000	0.000
26	A	76	TYR	0	-0.011	-0.017	11.607	0.144	0.144	0.000	0.000	0.000	0.000
27	A	77	LEU	0	0.010	0.006	10.648	-0.533	-0.533	0.000	0.000	0.000	0.000
28	A	78	LYS	1	0.860	0.930	14.361	-12.414	-12.414	0.000	0.000	0.000	0.000
29	A	79	PHE	0	0.000	-0.003	12.723	-0.385	-0.385	0.000	0.000	0.000	0.000
30	A	80	TRP	0	-0.034	-0.057	18.151	-0.847	-0.847	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.057	0.035	21.885	0.249	0.249	0.000	0.000	0.000	0.000
32	A	82	SER	0	-0.061	-0.059	24.941	-0.364	-0.364	0.000	0.000	0.000	0.000
33	A	83	TRP	0	0.030	0.029	25.422	-0.335	-0.335	0.000	0.000	0.000	0.000
34	A	87	CYS	0	-0.061	-0.009	24.371	0.083	0.083	0.000	0.000	0.000	0.000
35	A	85	SER	0	0.075	0.031	28.184	0.192	0.192	0.000	0.000	0.000	0.000
36	A	86	ILE	0	0.037	0.025	26.096	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.040	0.015	26.127	0.117	0.117	0.000	0.000	0.000	0.000
38	A	89	ALA	0	0.003	0.003	29.177	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	90	SER	0	0.026	0.009	25.458	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	91	LEU	0	-0.044	-0.001	24.364	0.296	0.296	0.000	0.000	0.000	0.000
41	A	92	PRO	0	0.025	0.021	26.725	0.205	0.205	0.000	0.000	0.000	0.000
42	A	93	ASP	-1	-0.757	-0.825	26.182	10.074	10.074	0.000	0.000	0.000	0.000
43	A	94	THR	0	-0.030	-0.040	21.131	0.191	0.191	0.000	0.000	0.000	0.000
44	A	95	ASP	-1	-0.749	-0.877	23.309	10.995	10.995	0.000	0.000	0.000	0.000
45	A	96	GLU	-1	-0.871	-0.927	25.736	10.066	10.066	0.000	0.000	0.000	0.000
46	A	97	ILE	0	-0.019	0.001	20.424	0.161	0.161	0.000	0.000	0.000	0.000
47	A	98	ALA	0	0.012	0.003	21.540	0.349	0.349	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.937	0.994	22.532	-9.420	-9.420	0.000	0.000	0.000	0.000
49	A	100	GLU	-1	-0.811	-0.869	25.008	10.584	10.584	0.000	0.000	0.000	0.000
50	A	101	ALA	0	-0.019	0.006	20.061	0.018	0.018	0.000	0.000	0.000	0.000
51	A	102	GLY	0	0.030	0.027	21.583	0.220	0.220	0.000	0.000	0.000	0.000
52	A	103	ASP	-1	-0.943	-0.966	20.602	13.524	13.524	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.944	-0.959	18.956	13.987	13.987	0.000	0.000	0.000	0.000
54	A	105	TYR	0	-0.071	-0.053	15.633	1.000	1.000	0.000	0.000	0.000	0.000
55	A	106	VAL	0	0.020	0.028	14.336	-0.768	-0.768	0.000	0.000	0.000	0.000
56	A	107	VAL	0	-0.001	0.012	15.367	0.591	0.591	0.000	0.000	0.000	0.000
57	A	108	LEU	0	0.007	0.008	13.292	-0.283	-0.283	0.000	0.000	0.000	0.000
58	A	109	THR	0	-0.031	-0.027	16.929	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	110	VAL	0	0.036	0.019	15.211	0.086	0.086	0.000	0.000	0.000	0.000
60	A	111	VAL	0	-0.028	0.005	18.630	-0.310	-0.310	0.000	0.000	0.000	0.000
61	A	112	SER	0	0.040	0.007	18.947	0.652	0.652	0.000	0.000	0.000	0.000
62	A	113	PRO	0	0.004	-0.003	21.679	-0.367	-0.367	0.000	0.000	0.000	0.000
63	A	114	GLY	0	0.037	0.024	24.468	0.304	0.304	0.000	0.000	0.000	0.000
64	A	115	HIS	0	-0.017	0.046	22.103	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	116	LYS	1	0.920	0.953	20.288	-12.954	-12.954	0.000	0.000	0.000	0.000
66	A	117	GLY	0	0.030	0.001	24.648	-0.166	-0.166	0.000	0.000	0.000	0.000
67	A	118	GLU	-1	-0.789	-0.816	25.302	10.729	10.729	0.000	0.000	0.000	0.000
68	A	119	GLN	0	0.003	-0.018	27.414	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	120	SER	0	0.066	0.014	28.141	0.464	0.464	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.719	-0.852	25.450	12.126	12.126	0.000	0.000	0.000	0.000
71	A	122	ALA	0	-0.006	-0.005	27.836	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	123	ASP	-1	-0.788	-0.868	31.210	8.728	8.728	0.000	0.000	0.000	0.000
73	A	124	PHE	0	0.001	0.008	26.153	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	125	LYS	1	0.914	0.959	26.455	-11.400	-11.400	0.000	0.000	0.000	0.000
75	A	126	ASN	0	-0.002	0.004	30.107	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	127	TRP	0	0.040	0.031	28.773	0.006	0.006	0.000	0.000	0.000	0.000
77	A	128	TYR	0	0.002	-0.023	27.200	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.861	0.923	31.177	-9.269	-9.269	0.000	0.000	0.000	0.000
79	A	130	GLY	0	0.006	0.030	33.903	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	131	LEU	0	-0.057	-0.021	29.440	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	132	ASP	-1	-0.795	-0.851	32.442	8.811	8.811	0.000	0.000	0.000	0.000
82	A	133	TYR	0	0.010	0.028	27.506	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	134	LYS	1	0.860	0.907	28.367	-8.582	-8.582	0.000	0.000	0.000	0.000
84	A	135	ASN	0	-0.035	-0.007	25.507	0.152	0.152	0.000	0.000	0.000	0.000
85	A	136	LEU	0	0.027	0.035	22.178	0.589	0.589	0.000	0.000	0.000	0.000
86	A	137	PRO	0	-0.026	0.021	19.641	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	138	VAL	0	-0.012	0.004	21.055	0.253	0.253	0.000	0.000	0.000	0.000
88	A	139	LEU	0	-0.020	-0.003	15.578	-0.364	-0.364	0.000	0.000	0.000	0.000
89	A	140	VAL	0	0.016	0.001	19.641	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	141	ASP	-1	-0.689	-0.816	16.520	17.765	17.765	0.000	0.000	0.000	0.000
91	A	142	PRO	0	-0.011	-0.007	19.260	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	143	SER	0	-0.029	-0.022	17.622	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	144	GLY	0	0.045	0.022	19.007	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	145	LYS	1	0.967	0.990	14.114	-18.359	-18.359	0.000	0.000	0.000	0.000
95	A	146	LEU	0	0.054	0.036	11.904	0.799	0.799	0.000	0.000	0.000	0.000
96	A	147	LEU	0	-0.047	-0.023	12.751	0.395	0.395	0.000	0.000	0.000	0.000
97	A	148	GLU	-1	-0.983	-0.986	13.347	20.302	20.302	0.000	0.000	0.000	0.000
98	A	149	THR	0	0.048	0.034	8.963	0.270	0.270	0.000	0.000	0.000	0.000
99	A	150	TYR	0	-0.004	0.011	7.580	1.395	1.395	0.000	0.000	0.000	0.000
100	A	151	GLY	0	0.031	0.025	10.329	-0.818	-0.818	0.000	0.000	0.000	0.000
101	A	152	VAL	0	-0.012	0.000	12.817	-1.090	-1.090	0.000	0.000	0.000	0.000
102	A	153	ARG	1	0.899	0.938	15.582	-14.461	-14.461	0.000	0.000	0.000	0.000
103	A	154	SER	0	-0.060	-0.029	18.863	-0.761	-0.761	0.000	0.000	0.000	0.000
104	A	155	TYR	0	0.026	0.064	19.292	0.423	0.423	0.000	0.000	0.000	0.000
105	A	156	PRO	0	0.077	0.018	20.799	-0.593	-0.593	0.000	0.000	0.000	0.000
106	A	157	THR	0	-0.013	-0.004	14.764	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	158	GLN	0	-0.029	0.015	16.086	0.563	0.563	0.000	0.000	0.000	0.000
108	A	159	ALA	0	0.037	0.012	10.769	0.284	0.284	0.000	0.000	0.000	0.000
109	A	160	PHE	0	-0.007	-0.002	10.843	-0.707	-0.707	0.000	0.000	0.000	0.000
110	A	161	ILE	0	0.007	0.000	5.604	1.176	1.176	0.000	0.000	0.000	0.000
111	A	162	ASP	-1	-0.734	-0.852	5.832	34.460	34.460	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.888	0.948	7.518	-17.468	-17.468	0.000	0.000	0.000	0.000
113	A	164	GLU	-1	-0.977	-0.989	6.075	31.509	31.509	0.000	0.000	0.000	0.000
114	A	165	GLY	0	-0.020	0.000	4.435	5.412	5.741	0.000	-0.055	-0.274	0.000
115	A	166	LYS	1	0.911	0.939	2.161	-52.947	-49.730	3.254	-3.403	-3.069	0.004
116	A	167	LEU	0	-0.048	-0.017	3.102	-6.258	-6.812	0.044	0.841	-0.330	0.000
117	A	168	VAL	0	-0.008	0.008	5.248	0.812	0.812	0.000	0.000	0.000	0.000
118	A	169	LYS	1	0.906	0.935	7.907	-17.161	-17.161	0.000	0.000	0.000	0.000
119	A	170	THR	0	-0.037	-0.033	10.146	0.308	0.308	0.000	0.000	0.000	0.000
120	A	171	HIS	0	-0.012	0.005	12.556	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	172	PRO	0	-0.043	0.003	16.300	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	173	GLY	0	0.053	0.005	18.707	-0.488	-0.488	0.000	0.000	0.000	0.000
123	A	174	PHE	0	0.008	-0.009	21.130	0.482	0.482	0.000	0.000	0.000	0.000
124	A	175	MET	0	0.011	0.016	18.618	0.346	0.346	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.827	-0.906	22.592	10.429	10.429	0.000	0.000	0.000	0.000
126	A	177	LYS	1	0.947	0.968	23.556	-9.926	-9.926	0.000	0.000	0.000	0.000
127	A	178	ASP	-1	-0.862	-0.926	23.458	10.793	10.793	0.000	0.000	0.000	0.000
128	A	179	ALA	0	-0.014	-0.006	22.018	0.363	0.363	0.000	0.000	0.000	0.000
129	A	180	ILE	0	-0.036	-0.009	18.230	0.750	0.750	0.000	0.000	0.000	0.000
130	A	181	LEU	0	0.024	0.020	18.698	0.811	0.811	0.000	0.000	0.000	0.000
131	A	182	GLN	0	-0.014	-0.015	19.973	0.053	0.053	0.000	0.000	0.000	0.000
132	A	183	THR	0	-0.031	-0.026	14.985	0.383	0.383	0.000	0.000	0.000	0.000
133	A	184	LEU	0	0.004	-0.002	14.249	0.923	0.923	0.000	0.000	0.000	0.000
134	A	185	LYS	1	0.912	0.959	15.886	-11.321	-11.321	0.000	0.000	0.000	0.000
135	A	186	GLU	-1	-0.854	-0.891	16.727	13.986	13.986	0.000	0.000	0.000	0.000
136	A	187	LEU	0	-0.059	-0.022	10.547	0.845	0.845	0.000	0.000	0.000	0.000
137	A	188	ALA	-1	-0.778	-0.842	12.144	19.008	19.008	0.000	0.000	0.000	0.000
138	A	201	HOH	0	-0.009	-0.017	23.025	0.146	0.146	0.000	0.000	0.000	0.000
139	A	202	HOH	0	0.003	-0.014	19.495	0.015	0.015	0.000	0.000	0.000	0.000
140	A	203	HOH	0	0.001	0.002	23.338	0.275	0.275	0.000	0.000	0.000	0.000
141	A	204	HOH	0	-0.033	-0.022	16.905	0.042	0.042	0.000	0.000	0.000	0.000
142	A	205	HOH	0	-0.012	-0.037	22.181	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	206	HOH	0	-0.005	-0.006	20.099	0.050	0.050	0.000	0.000	0.000	0.000
144	A	207	HOH	0	-0.017	-0.006	25.941	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	208	HOH	0	-0.020	-0.020	18.081	-0.256	-0.256	0.000	0.000	0.000	0.000
146	A	209	HOH	0	-0.025	-0.022	20.068	-0.237	-0.237	0.000	0.000	0.000	0.000
147	A	210	HOH	0	0.003	0.007	31.374	0.077	0.077	0.000	0.000	0.000	0.000
148	A	211	HOH	0	0.016	0.022	21.633	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	212	HOH	0	-0.040	-0.023	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	213	HOH	0	-0.025	-0.026	33.099	0.138	0.138	0.000	0.000	0.000	0.000
151	A	214	HOH	0	-0.039	-0.051	30.553	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	215	HOH	0	-0.038	-0.025	25.934	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	217	HOH	0	-0.021	-0.018	32.081	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	218	HOH	0	-0.020	-0.024	25.254	-0.221	-0.221	0.000	0.000	0.000	0.000
155	A	220	HOH	0	-0.060	-0.047	32.161	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	221	HOH	0	0.030	0.016	29.977	0.030	0.030	0.000	0.000	0.000	0.000
157	A	222	HOH	0	0.001	0.000	25.085	0.103	0.103	0.000	0.000	0.000	0.000
158	A	224	HOH	0	0.044	0.018	16.239	-0.167	-0.167	0.000	0.000	0.000	0.000
159	A	225	HOH	0	-0.010	-0.009	32.152	0.030	0.030	0.000	0.000	0.000	0.000
160	A	226	HOH	0	-0.024	-0.033	30.050	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	227	HOH	0	-0.022	-0.020	31.927	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	228	HOH	0	-0.044	-0.045	24.064	0.159	0.159	0.000	0.000	0.000	0.000
163	A	229	HOH	0	-0.042	-0.055	15.897	-0.213	-0.213	0.000	0.000	0.000	0.000
164	A	231	HOH	0	-0.038	-0.019	34.439	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	233	HOH	0	-0.038	-0.022	32.465	-0.103	-0.103	0.000	0.000	0.000	0.000
166	A	234	HOH	0	-0.048	-0.034	28.786	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	235	HOH	0	-0.044	-0.025	20.589	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	237	HOH	0	0.017	0.019	23.362	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	238	HOH	0	0.060	0.047	22.251	0.040	0.040	0.000	0.000	0.000	0.000
170	A	239	HOH	0	-0.018	-0.020	17.891	0.226	0.226	0.000	0.000	0.000	0.000
171	A	241	HOH	0	0.013	0.015	33.969	0.134	0.134	0.000	0.000	0.000	0.000
172	A	242	HOH	0	-0.031	-0.017	16.665	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	243	HOH	0	-0.006	0.011	8.029	0.635	0.635	0.000	0.000	0.000	0.000
174	A	244	HOH	0	0.016	0.008	21.744	-0.154	-0.154	0.000	0.000	0.000	0.000
175	A	248	HOH	0	0.031	0.020	27.831	0.186	0.186	0.000	0.000	0.000	0.000
176	A	250	HOH	0	-0.027	-0.019	25.295	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	251	HOH	0	-0.009	-0.005	34.409	-0.096	-0.096	0.000	0.000	0.000	0.000
178	A	252	HOH	0	-0.036	-0.020	20.074	0.096	0.096	0.000	0.000	0.000	0.000
179	A	253	HOH	0	-0.067	-0.043	16.792	0.011	0.011	0.000	0.000	0.000	0.000
180	A	254	HOH	0	-0.034	-0.019	28.384	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	257	HOH	0	-0.021	-0.019	18.016	-0.352	-0.352	0.000	0.000	0.000	0.000
182	A	258	HOH	0	-0.051	-0.040	24.069	0.178	0.178	0.000	0.000	0.000	0.000
183	A	261	HOH	0	-0.030	-0.029	25.862	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	265	HOH	0	-0.031	-0.026	23.189	0.232	0.232	0.000	0.000	0.000	0.000
185	A	266	HOH	0	0.003	0.001	17.794	0.167	0.167	0.000	0.000	0.000	0.000
186	A	267	HOH	0	0.027	0.013	33.478	0.088	0.088	0.000	0.000	0.000	0.000
187	A	268	HOH	0	-0.032	-0.024	31.985	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	270	HOH	0	-0.064	-0.056	11.885	-0.225	-0.225	0.000	0.000	0.000	0.000
189	A	271	HOH	0	-0.036	-0.029	35.679	0.000	0.000	0.000	0.000	0.000	0.000
190	A	272	HOH	0	-0.001	-0.007	24.378	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	274	HOH	0	-0.031	-0.024	22.937	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	275	HOH	0	0.017	0.011	34.104	0.048	0.048	0.000	0.000	0.000	0.000
193	A	276	HOH	0	-0.001	-0.020	7.235	-1.165	-1.165	0.000	0.000	0.000	0.000
194	A	278	HOH	0	-0.024	-0.017	24.466	0.043	0.043	0.000	0.000	0.000	0.000
195	A	279	HOH	0	-0.036	-0.010	29.133	-0.131	-0.131	0.000	0.000	0.000	0.000
196	A	281	HOH	0	-0.047	-0.049	18.925	0.213	0.213	0.000	0.000	0.000	0.000
197	A	283	HOH	0	0.019	0.024	18.752	0.331	0.331	0.000	0.000	0.000	0.000
198	A	284	HOH	0	-0.008	0.002	36.062	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	285	HOH	0	-0.007	-0.020	30.377	0.022	0.022	0.000	0.000	0.000	0.000
200	A	287	HOH	0	-0.074	-0.064	29.535	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	290	HOH	0	-0.016	-0.025	26.004	0.197	0.197	0.000	0.000	0.000	0.000
202	A	291	HOH	0	0.037	0.023	34.417	0.000	0.000	0.000	0.000	0.000	0.000
203	A	292	HOH	0	-0.053	-0.043	36.241	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	294	HOH	0	-0.003	-0.007	7.936	1.661	1.661	0.000	0.000	0.000	0.000
205	A	295	HOH	0	-0.004	0.005	27.015	0.031	0.031	0.000	0.000	0.000	0.000
206	A	298	HOH	0	0.004	-0.005	23.750	-0.094	-0.094	0.000	0.000	0.000	0.000
207	A	300	HOH	0	-0.020	-0.020	8.680	0.336	0.336	0.000	0.000	0.000	0.000
208	A	301	HOH	0	-0.014	0.015	17.570	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	303	HOH	0	-0.096	-0.091	25.209	-0.136	-0.136	0.000	0.000	0.000	0.000
210	A	305	HOH	0	-0.046	-0.032	36.134	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	307	HOH	0	-0.044	-0.024	32.619	0.078	0.078	0.000	0.000	0.000	0.000
212	A	312	HOH	0	-0.019	-0.033	22.979	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	315	HOH	0	-0.017	0.012	23.529	-0.101	-0.101	0.000	0.000	0.000	0.000
214	A	316	HOH	0	-0.012	-0.009	24.931	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	318	HOH	0	0.046	0.038	17.039	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	321	HOH	0	0.022	0.016	13.149	0.117	0.117	0.000	0.000	0.000	0.000
217	A	326	HOH	0	-0.051	-0.028	30.176	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	330	HOH	0	0.000	0.003	24.281	-0.188	-0.188	0.000	0.000	0.000	0.000
219	A	336	HOH	0	-0.036	-0.016	15.752	-0.221	-0.221	0.000	0.000	0.000	0.000
220	A	338	HOH	0	-0.050	-0.037	9.555	-1.092	-1.092	0.000	0.000	0.000	0.000
221	A	340	HOH	0	-0.040	-0.024	36.692	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	342	HOH	0	-0.052	-0.071	20.647	-0.235	-0.235	0.000	0.000	0.000	0.000
223	A	344	HOH	0	-0.015	0.013	12.071	-0.143	-0.143	0.000	0.000	0.000	0.000
224	A	347	HOH	0	-0.031	-0.020	20.680	-0.209	-0.209	0.000	0.000	0.000	0.000
225	A	348	HOH	0	0.003	-0.007	5.291	1.351	1.351	0.000	0.000	0.000	0.000
226	A	350	HOH	0	-0.046	-0.032	20.570	0.017	0.017	0.000	0.000	0.000	0.000
227	A	354	HOH	0	-0.022	-0.017	34.857	-0.106	-0.106	0.000	0.000	0.000	0.000
228	A	357	HOH	0	0.030	0.019	4.979	-1.595	-1.574	-0.001	0.000	-0.020	0.000
229	A	359	HOH	0	-0.031	-0.020	17.474	0.156	0.156	0.000	0.000	0.000	0.000
230	A	360	HOH	0	-0.025	-0.015	23.088	-0.078	-0.078	0.000	0.000	0.000	0.000
231	A	363	HOH	0	-0.041	-0.049	26.819	0.178	0.178	0.000	0.000	0.000	0.000
232	A	365	HOH	0	-0.003	-0.012	18.860	0.152	0.152	0.000	0.000	0.000	0.000
233	A	369	HOH	0	-0.002	0.011	23.607	0.004	0.004	0.000	0.000	0.000	0.000
234	A	370	HOH	0	0.031	0.015	23.578	0.087	0.087	0.000	0.000	0.000	0.000
235	A	373	HOH	0	0.030	0.017	18.620	-0.207	-0.207	0.000	0.000	0.000	0.000
236	A	376	HOH	0	-0.064	-0.073	16.151	0.078	0.078	0.000	0.000	0.000	0.000
237	A	377	HOH	0	0.000	-0.011	15.644	0.127	0.127	0.000	0.000	0.000	0.000
238	A	381	HOH	0	-0.006	-0.015	24.148	0.075	0.075	0.000	0.000	0.000	0.000
239	A	383	HOH	0	0.005	0.004	29.891	-0.086	-0.086	0.000	0.000	0.000	0.000
240	A	386	HOH	0	-0.060	-0.047	21.684	0.262	0.262	0.000	0.000	0.000	0.000
241	A	388	HOH	0	-0.033	-0.071	10.875	0.507	0.507	0.000	0.000	0.000	0.000
242	A	392	HOH	0	-0.044	-0.024	24.468	-0.195	-0.195	0.000	0.000	0.000	0.000
243	A	400	HOH	0	-0.018	-0.016	25.967	0.083	0.083	0.000	0.000	0.000	0.000
244	A	405	HOH	0	-0.048	-0.032	14.195	-0.265	-0.265	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)