FMO DATABASE

FMODB ID: XM9NZ

Calculation Name: 4N30-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N30

Chain ID: A

ChEMBL ID:

UniProt ID: Q7WY37

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	285
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2250161.453716
FMO2-HF: Nuclear repulsion	2171905.007431
FMO2-HF: Total energy	-78256.446286
FMO2-MP2: Total energy	-78482.24593

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:39:ACE)

Summations of interaction energy for fragment #1(A:39: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.
0.565	1.183	-0.009	-0.256	-0.354	0

Interaction energy analysis for fragmet #1(A:39:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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].
3	A	41	GLY	0	0.031	0.031	3.877	1.001	1.619	-0.009	-0.256	-0.354
4	A	42	LEU	0	0.012	-0.005	6.919	-0.038	-0.038	0.000	0.000	0.000
5	A	43	PRO	0	-0.021	-0.002	10.440	-0.072	-0.072	0.000	0.000	0.000
6	A	44	ALA	0	0.022	0.020	12.058	0.068	0.068	0.000	0.000	0.000
7	A	45	ASN	0	0.006	0.005	14.922	0.032	0.032	0.000	0.000	0.000
8	A	46	HIS	0	-0.025	-0.033	18.358	0.010	0.010	0.000	0.000	0.000
9	A	47	SER	0	0.036	0.037	16.975	0.013	0.013	0.000	0.000	0.000
10	A	48	LEU	0	-0.008	-0.002	16.889	-0.014	-0.014	0.000	0.000	0.000
11	A	49	TYR	0	-0.085	-0.082	19.244	0.032	0.032	0.000	0.000	0.000
12	A	50	GLY	0	0.066	0.019	21.300	-0.014	-0.014	0.000	0.000	0.000
13	A	51	ASP	-1	-0.883	-0.941	20.499	-0.202	-0.202	0.000	0.000	0.000
14	A	52	ALA	0	0.032	-0.001	16.769	-0.029	-0.029	0.000	0.000	0.000
15	A	53	LYS	1	0.848	0.918	15.725	0.172	0.172	0.000	0.000	0.000
16	A	54	ALA	0	0.020	0.033	17.009	0.007	0.007	0.000	0.000	0.000
17	A	55	ARG	1	0.905	0.955	15.636	0.122	0.122	0.000	0.000	0.000
18	A	56	TRP	0	-0.032	-0.010	14.900	-0.053	-0.053	0.000	0.000	0.000
19	A	57	THR	0	0.012	-0.012	13.817	-0.012	-0.012	0.000	0.000	0.000
20	A	58	ILE	0	-0.006	-0.007	15.625	-0.022	-0.022	0.000	0.000	0.000
21	A	59	ASN	0	-0.057	-0.018	13.058	-0.029	-0.029	0.000	0.000	0.000
22	A	60	GLU	-1	-0.780	-0.892	16.931	-0.150	-0.150	0.000	0.000	0.000
23	A	61	TYR	0	-0.047	-0.021	14.688	-0.027	-0.027	0.000	0.000	0.000
24	A	62	ALA	0	0.071	0.002	20.727	0.022	0.022	0.000	0.000	0.000
25	A	63	ASP	-1	-0.732	-0.844	24.185	-0.107	-0.107	0.000	0.000	0.000
26	A	64	LEU	0	0.049	0.000	27.063	0.004	0.004	0.000	0.000	0.000
27	A	65	GLU	-1	-0.774	-0.825	29.585	-0.069	-0.069	0.000	0.000	0.000
28	A	66	CYS	0	-0.057	0.037	29.530	0.007	0.007	0.000	0.000	0.000
29	A	67	PRO	0	0.056	0.045	31.616	-0.004	-0.004	0.000	0.000	0.000
30	A	68	PHE	0	0.026	-0.034	30.392	0.001	0.001	0.000	0.000	0.000
31	A	69	CYS	0	0.020	-0.006	27.316	-0.006	-0.006	0.000	0.000	0.000
32	A	70	LYS	1	0.915	0.999	29.300	0.070	0.070	0.000	0.000	0.000
33	A	71	VAL	0	-0.047	-0.022	32.198	0.000	0.000	0.000	0.000	0.000
34	A	72	TYR	0	-0.009	-0.035	25.083	-0.003	-0.003	0.000	0.000	0.000
35	A	73	THR	0	0.018	-0.006	26.120	-0.001	-0.001	0.000	0.000	0.000
36	A	74	PRO	0	0.011	0.014	28.103	-0.006	-0.006	0.000	0.000	0.000
37	A	75	ARG	1	0.916	0.970	30.595	0.084	0.084	0.000	0.000	0.000
38	A	76	LEU	0	0.022	0.011	22.988	0.000	0.000	0.000	0.000	0.000
39	A	77	LYS	1	0.865	0.937	25.900	0.125	0.125	0.000	0.000	0.000
40	A	78	ARG	1	0.974	0.996	27.177	0.089	0.089	0.000	0.000	0.000
41	A	79	TRP	0	0.026	0.001	23.123	0.000	0.000	0.000	0.000	0.000
42	A	80	VAL	0	0.013	0.016	22.879	0.001	0.001	0.000	0.000	0.000
43	A	81	ASP	-1	-0.793	-0.845	25.449	-0.124	-0.124	0.000	0.000	0.000
44	A	82	SER	0	-0.108	-0.042	28.232	0.006	0.006	0.000	0.000	0.000
45	A	83	HIS	1	0.819	0.905	24.958	0.127	0.127	0.000	0.000	0.000
46	A	84	PRO	0	0.071	0.021	24.063	-0.016	-0.016	0.000	0.000	0.000
47	A	85	ASP	-1	-0.851	-0.902	21.254	-0.161	-0.161	0.000	0.000	0.000
48	A	86	VAL	0	-0.084	-0.042	19.503	-0.026	-0.026	0.000	0.000	0.000
49	A	87	ASN	0	-0.024	0.016	15.876	0.000	0.000	0.000	0.000	0.000
50	A	88	LEU	0	0.013	0.013	19.121	-0.009	-0.009	0.000	0.000	0.000
51	A	89	VAL	0	-0.021	-0.015	14.881	-0.008	-0.008	0.000	0.000	0.000
52	A	90	TRP	0	0.007	0.015	17.934	0.002	0.002	0.000	0.000	0.000
53	A	91	ARG	1	0.785	0.897	12.375	0.473	0.473	0.000	0.000	0.000
54	A	92	HIS	0	-0.010	-0.023	18.599	0.040	0.040	0.000	0.000	0.000
55	A	93	LEU	0	-0.016	-0.029	20.360	-0.009	-0.009	0.000	0.000	0.000
56	A	94	PRO	0	-0.015	0.020	22.827	0.010	0.010	0.000	0.000	0.000
57	A	95	LEU	0	0.003	0.006	26.113	0.004	0.004	0.000	0.000	0.000
58	A	96	GLN	0	0.029	0.011	28.178	0.001	0.001	0.000	0.000	0.000
59	A	97	MET	0	-0.034	-0.010	30.190	0.006	0.006	0.000	0.000	0.000
60	A	98	HIS	0	-0.009	-0.014	30.673	0.009	0.009	0.000	0.000	0.000
61	A	99	GLY	0	0.017	0.008	32.559	0.000	0.000	0.000	0.000	0.000
62	A	100	GLU	-1	-0.745	-0.859	31.570	-0.076	-0.076	0.000	0.000	0.000
63	A	101	ALA	0	0.007	0.026	32.160	-0.005	-0.005	0.000	0.000	0.000
64	A	102	ALA	0	0.024	0.013	29.063	-0.004	-0.004	0.000	0.000	0.000
65	A	103	ARG	1	0.842	0.907	27.414	0.066	0.066	0.000	0.000	0.000
66	A	104	HIS	0	-0.007	0.032	27.929	-0.009	-0.009	0.000	0.000	0.000
67	A	105	GLN	0	0.056	-0.002	29.901	0.003	0.003	0.000	0.000	0.000
68	A	106	ALA	0	0.002	-0.003	24.361	-0.005	-0.005	0.000	0.000	0.000
69	A	107	ARG	1	0.881	0.960	25.347	0.079	0.079	0.000	0.000	0.000
70	A	108	LEU	0	0.011	0.012	26.740	-0.003	-0.003	0.000	0.000	0.000
71	A	109	VAL	0	0.004	0.006	24.586	0.000	0.000	0.000	0.000	0.000
72	A	110	GLU	-1	-0.707	-0.813	20.852	-0.222	-0.222	0.000	0.000	0.000
73	A	157	CYS	0	-0.142	-0.045	24.143	-0.001	-0.001	0.000	0.000	0.000
74	A	112	ALA	0	0.054	0.016	27.051	0.005	0.005	0.000	0.000	0.000
75	A	113	GLY	0	-0.005	-0.006	24.062	0.004	0.004	0.000	0.000	0.000
76	A	114	ILE	0	-0.018	0.003	23.825	0.001	0.001	0.000	0.000	0.000
77	A	115	GLN	0	-0.055	-0.011	25.575	0.008	0.008	0.000	0.000	0.000
78	A	116	GLY	0	0.010	-0.009	27.891	0.007	0.007	0.000	0.000	0.000
79	A	117	GLY	0	-0.003	0.028	24.241	0.001	0.001	0.000	0.000	0.000
80	A	118	ALA	0	0.035	0.015	22.651	0.003	0.003	0.000	0.000	0.000
81	A	119	LYS	1	0.947	0.974	24.347	0.100	0.100	0.000	0.000	0.000
82	A	120	ALA	0	0.046	0.021	27.926	0.005	0.005	0.000	0.000	0.000
83	A	121	PHE	0	0.046	0.027	22.166	0.004	0.004	0.000	0.000	0.000
84	A	122	TRP	0	-0.025	-0.024	21.423	0.014	0.014	0.000	0.000	0.000
85	A	123	SER	0	-0.014	0.006	27.245	0.008	0.008	0.000	0.000	0.000
86	A	124	ALA	0	0.045	0.024	28.927	0.007	0.007	0.000	0.000	0.000
87	A	125	ILE	0	-0.001	0.006	24.613	0.006	0.006	0.000	0.000	0.000
88	A	126	ASP	-1	-0.881	-0.913	29.193	-0.103	-0.103	0.000	0.000	0.000
89	A	127	ALA	0	0.013	0.021	32.266	0.006	0.006	0.000	0.000	0.000
90	A	128	ILE	0	0.024	0.004	30.199	0.006	0.006	0.000	0.000	0.000
91	A	129	PHE	0	-0.026	-0.005	28.726	0.005	0.005	0.000	0.000	0.000
92	A	130	ALA	0	-0.038	-0.004	33.890	0.005	0.005	0.000	0.000	0.000
93	A	131	GLN	0	-0.004	-0.020	36.836	0.006	0.006	0.000	0.000	0.000
94	A	132	SER	0	-0.027	-0.028	35.477	0.006	0.006	0.000	0.000	0.000
95	A	133	ALA	0	0.036	0.031	37.518	0.000	0.000	0.000	0.000	0.000
96	A	134	GLY	0	0.015	0.018	35.787	0.001	0.001	0.000	0.000	0.000
97	A	135	ASN	0	-0.021	-0.010	35.398	0.001	0.001	0.000	0.000	0.000
98	A	136	GLY	0	-0.014	-0.008	35.443	0.003	0.003	0.000	0.000	0.000
99	A	137	GLY	0	-0.064	-0.023	36.369	0.002	0.002	0.000	0.000	0.000
100	A	138	GLY	0	0.024	-0.004	36.033	0.002	0.002	0.000	0.000	0.000
101	A	139	LEU	0	-0.008	0.014	34.338	0.002	0.002	0.000	0.000	0.000
102	A	140	PRO	0	0.057	0.042	38.210	0.002	0.002	0.000	0.000	0.000
103	A	141	GLY	0	0.024	0.014	41.189	-0.001	-0.001	0.000	0.000	0.000
104	A	142	GLY	0	0.000	0.003	37.405	0.000	0.000	0.000	0.000	0.000
105	A	143	THR	0	-0.074	-0.031	36.677	-0.004	-0.004	0.000	0.000	0.000
106	A	144	LEU	0	-0.012	-0.017	33.121	-0.001	-0.001	0.000	0.000	0.000
107	A	145	ASP	-1	-0.917	-0.961	37.114	-0.054	-0.054	0.000	0.000	0.000
108	A	146	PHE	0	-0.035	-0.034	31.700	-0.005	-0.005	0.000	0.000	0.000
109	A	147	PRO	0	-0.005	0.008	37.170	-0.002	-0.002	0.000	0.000	0.000
110	A	148	GLU	-1	-0.920	-0.967	36.180	-0.065	-0.065	0.000	0.000	0.000
111	A	149	LEU	0	-0.079	-0.025	31.233	-0.003	-0.003	0.000	0.000	0.000
112	A	150	ASP	-1	-0.823	-0.900	34.815	-0.053	-0.053	0.000	0.000	0.000
113	A	151	GLN	0	0.100	0.063	35.299	-0.001	-0.001	0.000	0.000	0.000
114	A	152	ALA	0	0.063	0.038	36.408	-0.002	-0.002	0.000	0.000	0.000
115	A	153	ARG	1	0.839	0.927	29.870	0.076	0.076	0.000	0.000	0.000
116	A	154	LEU	0	-0.020	-0.012	30.405	-0.003	-0.003	0.000	0.000	0.000
117	A	155	GLU	-1	-0.872	-0.923	31.927	-0.060	-0.060	0.000	0.000	0.000
118	A	156	LYS	1	0.937	0.972	33.202	0.049	0.049	0.000	0.000	0.000
119	A	158	ALA	0	0.062	0.028	28.829	-0.003	-0.003	0.000	0.000	0.000
120	A	159	LYS	1	0.801	0.893	29.686	0.050	0.050	0.000	0.000	0.000
121	A	160	ASP	-1	-0.833	-0.908	30.398	-0.052	-0.052	0.000	0.000	0.000
122	A	161	ASN	0	-0.072	-0.035	24.313	-0.004	-0.004	0.000	0.000	0.000
123	A	162	GLU	-1	-0.847	-0.948	24.266	-0.065	-0.065	0.000	0.000	0.000
124	A	163	LEU	0	-0.030	-0.012	19.594	-0.007	-0.007	0.000	0.000	0.000
125	A	164	ILE	0	0.053	0.022	20.033	-0.017	-0.017	0.000	0.000	0.000
126	A	165	ASP	-1	-0.825	-0.886	21.414	-0.109	-0.109	0.000	0.000	0.000
127	A	166	SER	0	-0.027	-0.036	18.317	-0.002	-0.002	0.000	0.000	0.000
128	A	167	ASP	-1	-0.845	-0.895	16.820	-0.244	-0.244	0.000	0.000	0.000
129	A	168	ILE	0	-0.051	-0.033	17.528	-0.026	-0.026	0.000	0.000	0.000
130	A	169	LYS	1	0.834	0.898	19.656	0.085	0.085	0.000	0.000	0.000
131	A	170	LEU	0	0.056	0.040	11.854	-0.001	-0.001	0.000	0.000	0.000
132	A	171	ASP	-1	-0.762	-0.871	15.458	-0.372	-0.372	0.000	0.000	0.000
133	A	172	ILE	0	0.006	0.006	16.635	0.001	0.001	0.000	0.000	0.000
134	A	173	ASP	-1	-0.894	-0.937	16.369	-0.123	-0.123	0.000	0.000	0.000
135	A	174	ILE	0	-0.023	-0.015	11.458	0.000	0.000	0.000	0.000	0.000
136	A	175	ALA	0	0.005	0.005	14.843	0.007	0.007	0.000	0.000	0.000
137	A	176	ARG	1	0.927	0.965	17.648	0.124	0.124	0.000	0.000	0.000
138	A	177	SER	0	-0.067	-0.021	14.329	0.013	0.013	0.000	0.000	0.000
139	A	178	LYS	1	0.902	0.958	11.256	0.425	0.425	0.000	0.000	0.000
140	A	179	GLY	0	0.017	-0.003	16.523	0.008	0.008	0.000	0.000	0.000
141	A	180	ILE	0	-0.070	-0.015	17.351	0.007	0.007	0.000	0.000	0.000
142	A	181	THR	0	-0.060	-0.053	21.117	0.006	0.006	0.000	0.000	0.000
143	A	182	ALA	0	-0.012	0.013	24.575	0.008	0.008	0.000	0.000	0.000
144	A	183	THR	0	-0.039	0.025	24.142	-0.013	-0.013	0.000	0.000	0.000
145	A	184	PRO	0	0.065	0.001	24.753	0.012	0.012	0.000	0.000	0.000
146	A	185	THR	0	0.003	-0.019	19.978	0.015	0.015	0.000	0.000	0.000
147	A	186	LEU	0	-0.024	-0.007	19.741	-0.021	-0.021	0.000	0.000	0.000
148	A	187	VAL	0	-0.029	-0.020	13.322	0.006	0.006	0.000	0.000	0.000
149	A	188	ILE	0	0.026	0.019	15.734	-0.042	-0.042	0.000	0.000	0.000
150	A	189	ARG	1	0.904	0.951	8.483	0.795	0.795	0.000	0.000	0.000
151	A	190	ASP	-1	-0.684	-0.824	12.678	-0.237	-0.237	0.000	0.000	0.000
152	A	191	ASN	0	-0.041	-0.022	10.505	-0.245	-0.245	0.000	0.000	0.000
153	A	192	GLN	0	-0.021	0.005	10.312	-0.069	-0.069	0.000	0.000	0.000
154	A	193	THR	0	-0.025	-0.024	11.150	0.012	0.012	0.000	0.000	0.000
155	A	194	GLY	0	-0.017	-0.004	7.831	0.029	0.029	0.000	0.000	0.000
156	A	195	ARG	1	0.861	0.948	8.625	0.060	0.060	0.000	0.000	0.000
157	A	196	SER	0	-0.018	-0.025	11.534	-0.061	-0.061	0.000	0.000	0.000
158	A	197	VAL	0	0.015	0.011	13.204	0.046	0.046	0.000	0.000	0.000
159	A	198	LYS	1	0.840	0.922	16.625	0.130	0.130	0.000	0.000	0.000
160	A	199	LEU	0	-0.004	-0.003	18.522	0.023	0.023	0.000	0.000	0.000
161	A	200	GLU	-1	-0.779	-0.864	22.132	-0.114	-0.114	0.000	0.000	0.000
162	A	201	GLY	0	0.039	0.019	24.475	0.011	0.011	0.000	0.000	0.000
163	A	202	MET	0	-0.061	-0.032	26.021	-0.010	-0.010	0.000	0.000	0.000
164	A	203	ALA	0	-0.020	0.011	25.294	0.008	0.008	0.000	0.000	0.000
165	A	204	ASP	-1	-0.810	-0.895	27.273	-0.091	-0.091	0.000	0.000	0.000
166	A	205	GLU	-1	-0.911	-0.982	28.081	-0.090	-0.090	0.000	0.000	0.000
167	A	206	THR	0	0.041	0.017	28.164	-0.004	-0.004	0.000	0.000	0.000
168	A	207	THR	0	-0.007	0.010	25.192	0.000	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.012	0.002	22.926	-0.009	-0.009	0.000	0.000	0.000
170	A	209	LEU	0	0.003	0.005	23.416	-0.010	-0.010	0.000	0.000	0.000
171	A	210	SER	0	-0.008	-0.013	24.716	-0.001	-0.001	0.000	0.000	0.000
172	A	211	ALA	0	0.021	0.022	20.739	0.002	0.002	0.000	0.000	0.000
173	A	212	ILE	0	0.045	0.009	19.551	-0.009	-0.009	0.000	0.000	0.000
174	A	213	ASP	-1	-0.830	-0.901	20.477	-0.078	-0.078	0.000	0.000	0.000
175	A	214	TRP	0	-0.034	-0.023	16.627	0.005	0.005	0.000	0.000	0.000
176	A	215	LEU	0	-0.071	-0.035	14.918	0.007	0.007	0.000	0.000	0.000
177	A	216	ALA	0	-0.016	-0.004	17.464	0.005	0.005	0.000	0.000	0.000
178	A	217	LYS	1	0.937	1.008	19.278	0.076	0.076	0.000	0.000	0.000
179	A	218	ASP	-1	-0.799	-0.865	21.939	-0.039	-0.039	0.000	0.000	0.000
180	A	219	LEU	0	-0.122	-0.061	16.712	0.007	0.007	0.000	0.000	0.000
181	A	220	LEU	0	-0.027	-0.029	20.296	-0.019	-0.019	0.000	0.000	0.000
182	A	221	GLU	-2	-1.910	-1.917	22.779	-0.129	-0.129	0.000	0.000	0.000
183	A	301	HOH	0	-0.015	-0.017	23.979	0.007	0.007	0.000	0.000	0.000
184	A	302	HOH	0	-0.012	-0.013	26.447	0.003	0.003	0.000	0.000	0.000
185	A	303	HOH	0	-0.036	-0.030	15.013	-0.007	-0.007	0.000	0.000	0.000
186	A	304	HOH	0	-0.068	-0.060	34.909	0.001	0.001	0.000	0.000	0.000
187	A	306	HOH	0	0.038	0.021	29.390	0.003	0.003	0.000	0.000	0.000
188	A	307	HOH	0	0.008	-0.010	34.845	0.001	0.001	0.000	0.000	0.000
189	A	308	HOH	0	-0.039	-0.051	31.222	-0.001	-0.001	0.000	0.000	0.000
190	A	309	HOH	0	0.003	0.003	29.413	-0.002	-0.002	0.000	0.000	0.000
191	A	310	HOH	0	-0.042	-0.026	26.397	0.000	0.000	0.000	0.000	0.000
192	A	311	HOH	0	-0.002	-0.011	28.692	-0.004	-0.004	0.000	0.000	0.000
193	A	312	HOH	0	-0.010	-0.003	40.275	0.000	0.000	0.000	0.000	0.000
194	A	313	HOH	0	-0.035	-0.033	34.691	0.001	0.001	0.000	0.000	0.000
195	A	314	HOH	0	-0.021	-0.018	27.990	0.003	0.003	0.000	0.000	0.000
196	A	315	HOH	0	-0.016	-0.009	35.491	0.000	0.000	0.000	0.000	0.000
197	A	317	HOH	0	0.024	0.018	35.803	-0.002	-0.002	0.000	0.000	0.000
198	A	318	HOH	0	-0.036	-0.019	40.791	0.001	0.001	0.000	0.000	0.000
199	A	319	HOH	0	-0.004	-0.009	36.268	-0.001	-0.001	0.000	0.000	0.000
200	A	320	HOH	0	-0.023	-0.015	20.264	0.005	0.005	0.000	0.000	0.000
201	A	321	HOH	0	-0.008	-0.008	32.100	-0.001	-0.001	0.000	0.000	0.000
202	A	322	HOH	0	-0.020	-0.019	17.344	-0.011	-0.011	0.000	0.000	0.000
203	A	323	HOH	0	-0.011	-0.006	30.223	0.000	0.000	0.000	0.000	0.000
204	A	324	HOH	0	-0.023	-0.021	33.516	0.000	0.000	0.000	0.000	0.000
205	A	326	HOH	0	-0.038	-0.034	32.923	0.002	0.002	0.000	0.000	0.000
206	A	327	HOH	0	-0.088	-0.064	24.690	0.002	0.002	0.000	0.000	0.000
207	A	328	HOH	0	-0.031	-0.020	35.517	0.000	0.000	0.000	0.000	0.000
208	A	329	HOH	0	0.014	0.013	39.289	0.000	0.000	0.000	0.000	0.000
209	A	330	HOH	0	-0.016	-0.017	36.112	0.000	0.000	0.000	0.000	0.000
210	A	332	HOH	0	-0.001	-0.007	22.077	0.002	0.002	0.000	0.000	0.000
211	A	333	HOH	0	-0.029	-0.017	24.747	-0.002	-0.002	0.000	0.000	0.000
212	A	334	HOH	0	0.022	0.001	30.277	0.000	0.000	0.000	0.000	0.000
213	A	335	HOH	0	-0.030	-0.028	23.397	0.000	0.000	0.000	0.000	0.000
214	A	336	HOH	0	-0.015	-0.016	22.784	0.003	0.003	0.000	0.000	0.000
215	A	337	HOH	0	0.020	-0.001	35.679	-0.002	-0.002	0.000	0.000	0.000
216	A	338	HOH	0	-0.006	-0.014	22.508	0.005	0.005	0.000	0.000	0.000
217	A	339	HOH	0	-0.012	-0.010	11.157	0.007	0.007	0.000	0.000	0.000
218	A	340	HOH	0	-0.025	-0.022	25.752	0.001	0.001	0.000	0.000	0.000
219	A	341	HOH	0	0.037	0.019	19.925	-0.005	-0.005	0.000	0.000	0.000
220	A	342	HOH	0	0.022	0.016	11.316	-0.027	-0.027	0.000	0.000	0.000
221	A	343	HOH	0	0.017	0.007	29.305	-0.001	-0.001	0.000	0.000	0.000
222	A	344	HOH	0	0.000	0.003	21.620	-0.005	-0.005	0.000	0.000	0.000
223	A	345	HOH	0	-0.021	-0.015	33.693	0.001	0.001	0.000	0.000	0.000
224	A	346	HOH	0	0.022	0.010	24.686	0.000	0.000	0.000	0.000	0.000
225	A	347	HOH	0	0.034	0.016	17.374	-0.011	-0.011	0.000	0.000	0.000
226	A	348	HOH	0	-0.034	-0.030	21.075	-0.005	-0.005	0.000	0.000	0.000
227	A	349	HOH	0	-0.019	-0.010	20.512	0.005	0.005	0.000	0.000	0.000
228	A	350	HOH	0	-0.039	-0.036	24.247	-0.001	-0.001	0.000	0.000	0.000
229	A	354	HOH	0	-0.011	-0.008	39.846	0.001	0.001	0.000	0.000	0.000
230	A	355	HOH	0	-0.032	-0.018	24.359	0.003	0.003	0.000	0.000	0.000
231	A	357	HOH	0	0.026	0.025	27.966	-0.003	-0.003	0.000	0.000	0.000
232	A	358	HOH	0	-0.059	-0.038	31.138	0.001	0.001	0.000	0.000	0.000
233	A	359	HOH	0	-0.005	-0.007	24.551	-0.004	-0.004	0.000	0.000	0.000
234	A	360	HOH	0	-0.035	-0.024	37.392	0.001	0.001	0.000	0.000	0.000
235	A	361	HOH	0	-0.086	-0.064	18.441	-0.011	-0.011	0.000	0.000	0.000
236	A	362	HOH	0	-0.027	-0.021	28.132	0.003	0.003	0.000	0.000	0.000
237	A	363	HOH	0	-0.053	-0.044	18.220	-0.007	-0.007	0.000	0.000	0.000
238	A	364	HOH	0	0.037	0.026	30.610	-0.003	-0.003	0.000	0.000	0.000
239	A	365	HOH	0	-0.030	-0.018	33.688	0.001	0.001	0.000	0.000	0.000
240	A	366	HOH	0	0.022	0.019	32.403	0.000	0.000	0.000	0.000	0.000
241	A	367	HOH	0	-0.012	-0.015	34.074	0.002	0.002	0.000	0.000	0.000
242	A	368	HOH	0	0.003	-0.008	14.967	0.010	0.010	0.000	0.000	0.000
243	A	369	HOH	0	-0.018	-0.015	34.197	0.000	0.000	0.000	0.000	0.000
244	A	370	HOH	0	-0.038	-0.026	27.074	-0.001	-0.001	0.000	0.000	0.000
245	A	371	HOH	0	-0.040	-0.027	40.963	0.001	0.001	0.000	0.000	0.000
246	A	374	HOH	0	0.025	0.017	39.501	-0.001	-0.001	0.000	0.000	0.000
247	A	375	HOH	0	0.001	-0.023	31.460	-0.002	-0.002	0.000	0.000	0.000
248	A	376	HOH	0	0.021	0.010	20.964	-0.007	-0.007	0.000	0.000	0.000
249	A	377	HOH	0	-0.061	-0.047	34.319	0.002	0.002	0.000	0.000	0.000
250	A	378	HOH	0	-0.008	0.000	13.849	-0.001	-0.001	0.000	0.000	0.000
251	A	379	HOH	0	-0.024	-0.019	37.749	0.000	0.000	0.000	0.000	0.000
252	A	380	HOH	0	-0.002	0.014	29.754	0.002	0.002	0.000	0.000	0.000
253	A	381	HOH	0	-0.030	-0.029	24.139	0.004	0.004	0.000	0.000	0.000
254	A	382	HOH	0	0.027	0.014	20.716	-0.006	-0.006	0.000	0.000	0.000
255	A	385	HOH	0	-0.008	0.013	25.238	-0.001	-0.001	0.000	0.000	0.000
256	A	386	HOH	0	0.000	0.003	29.488	-0.002	-0.002	0.000	0.000	0.000
257	A	388	HOH	0	-0.038	-0.029	39.341	0.000	0.000	0.000	0.000	0.000
258	A	389	HOH	0	0.007	-0.002	15.315	-0.015	-0.015	0.000	0.000	0.000
259	A	390	HOH	0	-0.029	-0.021	26.385	-0.003	-0.003	0.000	0.000	0.000
260	A	391	HOH	0	-0.061	-0.039	39.001	0.000	0.000	0.000	0.000	0.000
261	A	392	HOH	0	-0.042	-0.033	26.089	-0.002	-0.002	0.000	0.000	0.000
262	A	395	HOH	0	-0.053	-0.031	27.787	0.003	0.003	0.000	0.000	0.000
263	A	396	HOH	0	0.006	-0.006	28.113	0.002	0.002	0.000	0.000	0.000
264	A	399	HOH	0	-0.016	-0.013	37.535	0.001	0.001	0.000	0.000	0.000
265	A	401	HOH	0	0.021	0.016	40.109	0.000	0.000	0.000	0.000	0.000
266	A	402	HOH	0	0.036	0.018	25.502	-0.003	-0.003	0.000	0.000	0.000
267	A	403	HOH	0	-0.030	-0.019	8.222	-0.023	-0.023	0.000	0.000	0.000
268	A	405	HOH	0	0.007	0.008	15.151	-0.001	-0.001	0.000	0.000	0.000
269	A	406	HOH	0	0.021	0.013	23.363	0.006	0.006	0.000	0.000	0.000
270	A	407	HOH	0	-0.006	-0.013	12.641	-0.053	-0.053	0.000	0.000	0.000
271	A	408	HOH	0	-0.039	-0.019	13.755	0.000	0.000	0.000	0.000	0.000
272	A	410	HOH	0	-0.056	-0.044	38.339	0.001	0.001	0.000	0.000	0.000
273	A	411	HOH	0	-0.044	-0.043	14.174	-0.033	-0.033	0.000	0.000	0.000
274	A	412	HOH	0	-0.008	-0.008	29.151	0.001	0.001	0.000	0.000	0.000
275	A	415	HOH	0	0.031	0.020	21.395	-0.008	-0.008	0.000	0.000	0.000
276	A	416	HOH	0	0.004	0.014	36.010	-0.001	-0.001	0.000	0.000	0.000
277	A	417	HOH	0	-0.020	-0.024	11.090	-0.059	-0.059	0.000	0.000	0.000
278	A	418	HOH	0	0.026	0.004	17.294	-0.005	-0.005	0.000	0.000	0.000
279	A	419	HOH	0	-0.034	-0.029	16.089	0.008	0.008	0.000	0.000	0.000
280	A	421	HOH	0	-0.006	-0.008	23.133	-0.003	-0.003	0.000	0.000	0.000
281	A	422	HOH	0	0.026	0.019	37.462	0.000	0.000	0.000	0.000	0.000
282	A	423	HOH	0	-0.026	-0.027	29.759	0.000	0.000	0.000	0.000	0.000
283	A	426	HOH	0	-0.043	-0.037	29.238	0.001	0.001	0.000	0.000	0.000
284	A	427	HOH	0	-0.053	-0.072	36.086	-0.001	-0.001	0.000	0.000	0.000
285	A	432	HOH	0	-0.017	-0.013	41.198	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ACE)