FMO DATABASE

FMODB ID: PGY41

Calculation Name: 3EW1-A-Xray33

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3EW1

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q8KKW2

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	224
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1286215.371764
FMO2-HF: Nuclear repulsion	1228718.898845
FMO2-HF: Total energy	-57496.472919
FMO2-MP2: Total energy	-57661.717772

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:PHE)

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

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.
-23.892	-11.004	23.696	-9.652	-26.931	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.024

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	ALA	0	0.022	0.001	2.823	-3.224	0.692	2.530	-2.386	-4.060	0.013
4	A	4	SER	0	-0.055	-0.041	3.783	-0.636	-1.173	0.035	1.159	-0.657	0.002
5	A	5	ASN	0	-0.066	-0.052	4.603	-0.309	-0.140	-0.001	-0.008	-0.160	0.000
6	A	6	PHE	0	0.032	0.028	2.141	-2.428	-2.095	4.951	-1.436	-3.848	0.012
7	A	7	LYS	1	0.854	0.941	3.220	0.133	0.034	0.045	0.313	-0.259	-0.001
8	A	8	ASP	-1	-0.782	-0.841	5.933	0.308	0.308	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.046	-0.003	5.699	0.333	0.333	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.093	-0.102	7.354	0.106	0.106	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.062	-0.034	2.748	-1.114	-0.314	0.240	-0.266	-0.774	0.001
12	A	12	ILE	0	0.013	0.014	2.743	-4.502	-2.045	5.521	-1.790	-6.188	0.002
13	A	13	ALA	0	0.100	0.122	4.274	-0.980	-0.836	0.002	-0.049	-0.096	0.000
14	A	14	SER	0	-0.053	-0.033	6.369	-0.179	-0.179	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.015	0.038	5.426	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.049	0.048	6.991	0.194	0.194	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.027	0.027	3.792	-0.847	-0.538	0.004	-0.074	-0.239	0.000
18	A	18	SER	0	-0.005	0.009	5.508	0.576	0.576	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.020	-0.010	3.481	-1.170	-0.578	0.012	-0.141	-0.463	-0.001
20	A	20	GLN	0	-0.006	-0.017	8.081	0.097	0.097	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.018	0.031	11.324	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.053	0.005	13.739	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.038	-0.001	16.712	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.060	0.052	16.874	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.024	0.016	16.407	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.029	-0.022	12.572	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.052	-0.005	9.471	0.080	0.080	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.027	-0.007	9.620	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.004	-0.002	7.605	0.120	0.120	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.010	0.016	8.845	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.056	0.028	8.811	0.056	0.056	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.757	-0.863	9.862	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.008	-0.020	12.314	0.040	0.040	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.097	-0.035	13.216	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.048	0.025	14.391	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.052	-0.030	15.343	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.018	0.019	11.816	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.021	-0.004	13.655	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.049	-0.001	13.046	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.020	0.001	13.838	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.049	0.025	14.160	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.051	-0.010	15.931	0.029	0.029	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.024	-0.006	17.404	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.836	0.896	16.118	0.302	0.302	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.030	0.036	21.158	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.006	0.006	22.376	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.032	0.013	25.768	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.018	0.003	24.827	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.097	0.049	27.352	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	79	CYS	0	-0.042	-0.025	24.956	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.015	-0.003	23.122	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.032	-0.022	21.589	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.023	0.016	22.301	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.034	0.029	18.749	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.021	0.002	19.308	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.027	0.012	18.604	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	0.036	13.001	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.004	-0.006	16.791	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.055	0.007	16.059	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.818	0.907	16.200	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.003	0.006	10.706	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.052	-0.030	13.810	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.080	0.049	11.974	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.065	0.005	8.910	0.049	0.049	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.067	-0.020	10.630	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.008	0.004	10.296	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.003	0.007	13.342	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.006	-0.003	12.872	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.022	0.022	16.675	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.022	-0.002	17.995	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.022	20.677	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.011	-0.016	19.926	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.038	0.010	25.512	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.059	0.028	23.466	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.084	-0.036	26.086	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.021	0.013	27.021	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.756	-0.883	27.819	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.008	-0.008	28.030	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.002	0.039	29.916	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.011	0.003	27.326	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.042	-0.027	25.040	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.017	0.036	20.388	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.037	0.030	20.392	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.047	-0.036	16.122	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.000	-0.034	16.609	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.009	-0.017	14.365	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.051	-0.037	11.549	0.021	0.021	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.009	0.018	6.045	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.017	-0.019	7.498	0.081	0.081	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.014	-0.010	5.577	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.099	-0.061	7.712	0.018	0.018	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.057	0.029	9.972	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.067	-0.053	9.318	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.020	0.022	5.845	0.170	0.170	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.030	0.006	1.919	0.083	-1.168	3.754	-0.689	-1.814	0.001
96	A	97	GLU	-1	-0.731	-0.812	4.821	-0.419	-0.369	-0.001	-0.003	-0.045	0.000
97	A	98	ILE	0	-0.021	-0.014	6.881	0.110	0.110	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.005	0.014	9.102	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.061	-0.043	12.669	0.023	0.023	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.048	0.017	15.368	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.064	-0.027	18.698	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.008	-0.007	20.773	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.005	-0.011	23.783	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.013	0.007	25.818	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.067	-0.051	28.869	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.842	-0.931	31.275	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.037	0.031	34.965	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.018	-0.011	36.168	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.037	-0.025	39.614	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.055	0.043	39.193	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.020	0.011	35.250	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.014	0.007	33.699	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.011	-0.025	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.847	-0.866	27.405	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.030	-0.017	25.182	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.075	0.030	23.137	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.038	-0.007	18.721	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.732	-0.829	15.516	-0.185	-0.185	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.000	-0.011	11.709	0.013	0.013	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.015	-0.004	9.562	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.050	0.016	8.349	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.033	0.023	2.630	-4.730	-2.583	4.680	-1.555	-5.273	-0.015
123	A	124	VAL	0	0.004	0.009	5.214	0.353	0.401	-0.001	-0.003	-0.044	0.000
124	A	125	PRO	0	0.055	0.037	5.673	-0.376	-0.376	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.020	0.044	6.659	0.373	0.373	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.017	0.000	8.650	0.103	0.103	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.901	-0.954	9.545	-0.653	-0.653	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.026	-0.016	13.627	0.062	0.062	0.000	0.000	0.000	0.000
129	A	130	LYS	1	1.007	1.006	16.773	0.110	0.110	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.063	0.073	19.022	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.074	0.078	20.860	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.010	0.003	22.319	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.979	0.982	22.468	0.184	0.184	0.000	0.000	0.000	0.000
134	A	0	NME	0	0.060	0.063	26.315	0.009	0.009	0.000	0.000	0.000	0.000
135	A	201	HOH	0	-0.029	-0.037	21.426	0.005	0.005	0.000	0.000	0.000	0.000
136	A	204	HOH	0	-0.014	-0.020	21.559	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	205	HOH	0	0.019	0.023	20.735	0.003	0.003	0.000	0.000	0.000	0.000
138	A	213	HOH	0	-0.053	-0.039	20.952	0.007	0.007	0.000	0.000	0.000	0.000
139	A	239	HOH	0	0.015	0.008	21.573	0.005	0.005	0.000	0.000	0.000	0.000
140	A	249	HOH	0	-0.008	-0.008	27.845	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	259	HOH	0	-0.003	-0.003	15.768	0.016	0.016	0.000	0.000	0.000	0.000
142	A	262	HOH	0	-0.003	0.000	9.924	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	263	HOH	0	0.022	0.016	32.145	0.002	0.002	0.000	0.000	0.000	0.000
144	A	267	HOH	0	-0.021	-0.012	25.001	0.004	0.004	0.000	0.000	0.000	0.000
145	A	269	HOH	0	-0.029	-0.010	25.899	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	272	HOH	0	-0.012	0.001	18.790	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	273	HOH	0	0.021	0.015	25.785	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	290	HOH	0	0.041	0.046	13.559	0.015	0.015	0.000	0.000	0.000	0.000
149	A	293	HOH	0	-0.018	-0.020	6.217	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	294	HOH	0	-0.089	-0.100	20.777	0.001	0.001	0.000	0.000	0.000	0.000
151	A	300	HOH	0	0.009	0.010	23.414	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	306	HOH	0	-0.030	-0.014	30.883	0.000	0.000	0.000	0.000	0.000	0.000
153	A	308	HOH	0	-0.005	-0.008	13.564	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	327	HOH	0	-0.023	-0.020	26.913	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	331	HOH	0	-0.026	-0.015	23.791	0.006	0.006	0.000	0.000	0.000	0.000
156	A	332	HOH	0	-0.060	-0.043	6.902	0.060	0.060	0.000	0.000	0.000	0.000
157	A	340	HOH	0	-0.007	-0.020	11.388	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	349	HOH	0	-0.014	-0.004	14.781	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	351	HOH	0	-0.028	-0.016	3.201	-0.368	-0.139	0.009	-0.078	-0.159	0.000
160	A	370	HOH	0	-0.055	-0.033	15.978	0.013	0.013	0.000	0.000	0.000	0.000
161	A	379	HOH	0	-0.028	-0.035	31.438	0.000	0.000	0.000	0.000	0.000	0.000
162	A	383	HOH	0	-0.023	-0.017	15.793	0.008	0.008	0.000	0.000	0.000	0.000
163	A	391	HOH	0	-0.035	-0.032	16.772	0.005	0.005	0.000	0.000	0.000	0.000
164	A	397	HOH	0	-0.038	-0.021	24.379	0.001	0.001	0.000	0.000	0.000	0.000
165	A	399	HOH	0	-0.034	-0.027	42.053	0.001	0.001	0.000	0.000	0.000	0.000
166	A	407	HOH	0	-0.041	-0.060	34.261	0.001	0.001	0.000	0.000	0.000	0.000
167	A	428	HOH	0	-0.001	-0.001	13.209	0.005	0.005	0.000	0.000	0.000	0.000
168	A	436	HOH	0	-0.054	-0.055	12.550	0.005	0.005	0.000	0.000	0.000	0.000
169	A	438	HOH	0	0.001	0.003	17.973	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	444	HOH	0	-0.018	-0.016	19.292	0.002	0.002	0.000	0.000	0.000	0.000
171	A	446	HOH	0	-0.036	-0.021	31.772	0.001	0.001	0.000	0.000	0.000	0.000
172	A	449	HOH	0	-0.013	-0.015	37.565	0.000	0.000	0.000	0.000	0.000	0.000
173	A	450	HOH	0	-0.015	-0.026	21.894	0.006	0.006	0.000	0.000	0.000	0.000
174	A	454	HOH	0	-0.052	-0.031	28.183	0.003	0.003	0.000	0.000	0.000	0.000
175	A	460	HOH	0	-0.033	-0.024	10.404	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	464	HOH	0	-0.026	-0.015	15.577	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	469	HOH	0	-0.004	-0.017	14.453	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	471	HOH	0	0.028	0.026	36.082	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	475	HOH	0	0.026	0.019	12.414	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	483	HOH	0	-0.018	-0.015	22.596	0.002	0.002	0.000	0.000	0.000	0.000
181	A	490	HOH	0	0.002	0.028	14.271	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	494	HOH	0	-0.043	-0.030	24.732	0.002	0.002	0.000	0.000	0.000	0.000
183	A	495	HOH	0	-0.038	-0.028	19.550	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	502	HOH	0	-0.028	-0.024	29.450	0.001	0.001	0.000	0.000	0.000	0.000
185	A	516	HOH	0	-0.040	-0.033	8.345	0.014	0.014	0.000	0.000	0.000	0.000
186	A	539	HOH	0	-0.019	-0.013	21.826	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	550	HOH	0	-0.065	-0.044	39.070	0.001	0.001	0.000	0.000	0.000	0.000
188	A	557	HOH	0	-0.034	-0.035	9.918	0.041	0.041	0.000	0.000	0.000	0.000
189	A	561	HOH	0	-0.041	-0.057	17.779	0.010	0.010	0.000	0.000	0.000	0.000
190	A	563	HOH	0	-0.025	-0.036	2.842	-2.192	-0.327	0.257	-1.106	-1.016	-0.008
191	A	564	HOH	0	0.062	0.061	2.593	-1.959	-1.248	1.374	-1.033	-1.052	-0.009
192	A	567	HOH	0	-0.018	-0.003	10.119	0.017	0.017	0.000	0.000	0.000	0.000
193	A	583	HOH	0	-0.034	-0.025	6.016	0.073	0.073	0.000	0.000	0.000	0.000
194	A	596	HOH	0	-0.023	-0.015	20.447	0.005	0.005	0.000	0.000	0.000	0.000
195	A	600	HOH	0	0.037	0.022	9.385	0.001	0.001	0.000	0.000	0.000	0.000
196	A	606	HOH	0	-0.022	-0.023	9.644	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	612	HOH	0	-0.006	-0.014	2.544	-1.537	-0.600	0.287	-0.505	-0.719	-0.003
198	A	628	HOH	0	-0.035	-0.034	10.055	0.045	0.045	0.000	0.000	0.000	0.000
199	A	631	HOH	0	0.033	0.019	4.593	0.198	0.239	-0.001	-0.002	-0.039	0.000
200	A	663	HOH	0	-0.035	-0.018	26.539	0.001	0.001	0.000	0.000	0.000	0.000
201	A	690	HOH	0	-0.034	-0.033	30.202	0.001	0.001	0.000	0.000	0.000	0.000
202	A	723	HOH	0	-0.016	-0.010	19.941	0.007	0.007	0.000	0.000	0.000	0.000
203	A	735	HOH	0	-0.024	-0.011	19.550	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	750	HOH	0	-0.015	-0.011	16.826	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	754	HOH	0	-0.071	-0.047	6.943	0.035	0.035	0.000	0.000	0.000	0.000
206	A	760	HOH	0	-0.002	0.002	33.438	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	792	HOH	0	-0.029	-0.022	7.878	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	802	HOH	0	0.005	0.003	7.016	0.010	0.010	0.000	0.000	0.000	0.000
209	A	876	HOH	0	-0.070	-0.069	21.360	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	877	HOH	0	0.037	0.026	11.562	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	892	HOH	0	-0.107	-0.129	6.887	0.045	0.045	0.000	0.000	0.000	0.000
212	A	893	HOH	0	-0.023	-0.007	30.910	0.001	0.001	0.000	0.000	0.000	0.000
213	A	898	HOH	0	0.014	0.003	19.816	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	899	HOH	0	0.006	0.002	18.739	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	225	HOH	0	-0.003	0.001	22.508	0.000	0.000	0.000	0.000	0.000	0.000
216	B	227	HOH	0	0.027	0.022	20.660	0.001	0.001	0.000	0.000	0.000	0.000
217	B	244	HOH	0	0.013	0.012	13.118	0.004	0.004	0.000	0.000	0.000	0.000
218	B	888	HOH	0	0.038	0.067	19.011	0.003	0.003	0.000	0.000	0.000	0.000
219	C	203	HOH	0	-0.007	-0.011	4.701	0.180	0.207	-0.001	0.000	-0.026	0.000
220	C	212	HOH	0	-0.020	-0.011	31.579	0.003	0.003	0.000	0.000	0.000	0.000
221	C	271	HOH	0	-0.019	-0.031	20.192	-0.002	-0.002	0.000	0.000	0.000	0.000
222	C	347	HOH	0	0.008	0.010	14.782	0.002	0.002	0.000	0.000	0.000	0.000
223	C	348	HOH	0	-0.032	-0.024	33.892	0.001	0.001	0.000	0.000	0.000	0.000
224	C	660	HOH	0	-0.028	-0.022	29.122	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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