FMO DATABASE

FMODB ID: ZYKGN

Calculation Name: 3H25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H25

Chain ID: A

ChEMBL ID:

UniProt ID: Q52349

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2028261.951538
FMO2-HF: Nuclear repulsion	1954253.166916
FMO2-HF: Total energy	-74008.784622
FMO2-MP2: Total energy	-74223.880457

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-130.02	-125.231	11.487	-8.485	-7.79	0.097

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.822 / q_NPA : -0.916

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	6	THR	0	-0.009	0.002	2.788	-5.636	-2.671	0.182	-1.413	-1.734	0.003
4	A	7	LEU	0	0.028	0.013	3.008	-5.999	-5.066	0.045	-0.213	-0.764	0.000
5	A	8	GLN	0	0.031	0.006	2.923	-9.577	-8.034	0.239	-0.756	-1.026	0.007
6	A	9	ALA	0	-0.031	-0.002	6.197	-3.734	-3.734	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.058	0.030	7.231	-2.401	-2.401	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.032	0.020	8.750	-2.239	-2.239	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.833	0.912	10.177	-23.251	-23.251	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.054	0.029	12.215	-0.608	-0.608	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.007	-0.003	12.518	-1.219	-1.219	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.944	0.976	14.498	-17.543	-17.543	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.056	-0.027	16.216	-0.879	-0.879	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.051	-0.028	17.970	-0.445	-0.445	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.011	0.000	19.014	-0.704	-0.704	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.061	-0.008	20.707	-0.422	-0.422	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.911	-0.957	20.167	12.682	12.682	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.739	0.835	20.914	-12.380	-12.380	0.000	0.000	0.000	0.000
19	A	22	PHE	0	-0.017	-0.029	18.217	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.808	-0.888	20.575	12.767	12.767	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.035	-0.034	15.562	0.648	0.648	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.044	0.019	18.654	-0.452	-0.452	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.068	-0.049	16.665	1.006	1.006	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.971	0.978	19.087	-13.086	-13.086	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.702	-0.814	20.432	13.662	13.662	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.053	-0.027	20.989	-0.631	-0.631	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.048	-0.032	22.934	-0.464	-0.464	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.039	-0.068	25.994	-0.460	-0.460	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.045	-0.005	25.837	-0.394	-0.394	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.000	-0.008	26.439	0.106	0.106	0.000	0.000	0.000	0.000
31	A	34	MET	0	-0.043	0.019	22.069	0.890	0.890	0.000	0.000	0.000	0.000
32	A	35	MET	0	-0.007	0.006	20.958	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.042	0.028	21.596	0.860	0.860	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.914	0.973	18.595	-16.100	-16.100	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.767	-0.858	20.722	12.465	12.465	0.000	0.000	0.000	0.000
36	A	39	TRP	0	-0.070	-0.040	16.083	0.479	0.479	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.034	-0.013	19.614	0.098	0.098	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.045	0.010	16.249	0.964	0.964	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.001	-0.006	14.737	1.390	1.390	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.758	-0.846	14.618	15.994	15.994	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.000	0.008	12.714	1.115	1.115	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.018	-0.007	9.054	1.829	1.829	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.005	0.025	10.492	2.443	2.443	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.065	-0.043	12.058	0.752	0.752	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.025	-0.004	6.512	0.103	0.103	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.003	-0.009	7.881	1.743	1.743	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.023	0.009	8.830	-0.444	-0.444	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.035	0.019	10.788	-0.735	-0.735	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.885	0.933	1.795	-110.671	-111.323	11.021	-6.103	-4.266	0.087
50	A	53	ARG	1	0.944	0.988	9.121	-21.048	-21.048	0.000	0.000	0.000	0.000
51	A	54	MET	0	0.009	0.004	11.897	-1.612	-1.612	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.013	0.018	11.323	0.747	0.747	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.005	-0.011	11.095	-1.247	-1.247	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.077	-0.053	13.087	-0.763	-0.763	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.010	0.016	16.004	-1.095	-1.095	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.011	-0.020	16.384	-1.691	-1.691	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.786	-0.867	15.827	17.783	17.783	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.008	-0.001	12.752	-0.520	-0.520	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.021	-0.022	15.606	0.247	0.247	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.038	-0.026	15.338	0.471	0.471	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.845	0.913	18.325	-12.554	-12.554	0.000	0.000	0.000	0.000
62	A	65	PRO	0	0.025	0.015	21.374	0.360	0.360	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.020	0.019	23.179	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.795	-0.896	24.927	10.047	10.047	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.026	-0.021	28.569	-0.327	-0.327	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.812	-0.880	24.752	12.252	12.252	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.872	0.929	27.834	-9.704	-9.704	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.074	0.025	26.230	0.156	0.156	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.032	0.012	27.852	-0.389	-0.389	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.058	-0.019	21.789	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.019	0.004	26.340	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.033	0.002	22.458	0.264	0.264	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.023	0.016	25.268	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.815	-0.918	23.931	13.057	13.057	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.932	-0.946	24.878	10.538	10.538	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.045	0.024	25.188	-0.273	-0.273	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.021	-0.057	25.314	0.510	0.510	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.835	-0.927	23.847	12.852	12.852	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.023	-0.002	26.170	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.690	-0.802	28.666	9.898	9.898	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.084	-0.043	23.108	0.072	0.072	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.949	-0.984	27.416	10.821	10.821	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.838	-0.912	29.724	8.804	8.804	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.051	-0.022	27.350	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.762	0.871	23.808	-12.050	-12.050	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.021	0.005	30.137	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.842	-0.874	33.547	8.155	8.155	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.071	-0.021	33.283	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.788	0.854	30.735	-8.516	-8.516	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.725	-0.844	27.158	10.253	10.253	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.004	0.005	23.193	0.069	0.069	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.071	-0.030	22.386	0.111	0.111	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.043	-0.055	16.841	0.808	0.808	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.006	0.023	18.695	-0.415	-0.415	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.025	-0.031	15.139	1.193	1.193	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.819	-0.912	16.029	15.566	15.566	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.011	-0.002	16.076	1.093	1.093	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.000	-0.030	17.360	0.738	0.738	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.046	-0.012	17.358	-0.287	-0.287	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.913	0.953	19.324	-13.125	-13.125	0.000	0.000	0.000	0.000
101	A	104	ASN	0	0.004	0.025	20.927	-0.971	-0.971	0.000	0.000	0.000	0.000
102	A	105	TYR	0	-0.071	-0.069	19.477	1.317	1.317	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.034	0.041	19.977	0.194	0.194	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.013	-0.015	21.000	0.689	0.689	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.049	0.030	19.615	-0.474	-0.474	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.058	0.026	23.273	0.175	0.175	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.861	0.931	25.279	-11.264	-11.264	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.014	0.007	27.297	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.008	-0.008	30.212	-0.302	-0.302	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.868	-0.924	28.460	10.696	10.696	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.016	-0.011	29.154	0.242	0.242	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.014	0.010	31.630	-0.300	-0.300	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.001	0.002	32.558	0.226	0.226	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.062	0.020	33.058	0.077	0.077	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.888	-0.931	34.072	7.686	7.686	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.005	0.005	35.954	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.860	0.923	29.389	-10.235	-10.235	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.029	0.023	32.604	0.174	0.174	0.000	0.000	0.000	0.000
119	A	122	GLN	0	0.005	0.001	34.452	0.058	0.058	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.009	-0.008	32.423	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.018	0.013	31.185	0.063	0.063	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.923	0.960	32.397	-8.172	-8.172	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.054	-0.024	35.437	-0.173	-0.173	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.026	-0.022	30.009	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.009	0.003	32.039	0.108	0.108	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.024	-0.001	32.948	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.848	-0.908	34.761	8.448	8.448	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.058	-0.072	31.487	0.082	0.082	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.951	-0.957	32.116	8.666	8.666	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.009	0.003	29.300	0.203	0.203	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.853	-0.939	28.982	9.769	9.769	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.034	-0.031	30.885	0.085	0.085	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.065	-0.027	31.160	-0.121	-0.121	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.040	-0.028	26.674	0.017	0.017	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.031	-0.001	28.804	0.235	0.235	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.843	-0.929	30.233	9.834	9.834	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.078	-0.070	29.559	0.328	0.328	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.708	0.854	26.559	-10.616	-10.616	0.000	0.000	0.000	0.000
139	A	142	HIS	0	0.066	0.066	25.096	0.191	0.191	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.083	-0.068	20.767	0.497	0.497	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.055	0.038	20.385	-0.271	-0.271	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.811	0.881	16.193	-16.026	-16.026	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.032	-0.007	11.659	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.011	-0.004	11.381	0.859	0.859	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.040	-0.023	7.625	1.470	1.470	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.002	-0.014	7.472	4.680	4.680	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.009	-0.003	10.204	-1.383	-1.383	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.008	-0.026	12.513	-0.797	-0.797	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.860	0.923	14.346	-19.753	-19.753	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.866	0.955	18.299	-13.527	-13.527	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.784	-0.852	19.649	13.150	13.150	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.904	0.940	19.776	-10.420	-10.420	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.085	-0.048	14.814	-0.276	-0.276	0.000	0.000	0.000	0.000
154	A	164	PRO	0	0.039	0.037	13.622	1.448	1.448	0.000	0.000	0.000	0.000
155	A	165	TRP	0	-0.018	-0.016	7.724	1.308	1.308	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.030	0.032	11.642	-1.089	-1.089	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.052	-0.020	10.568	2.679	2.679	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.023	0.001	11.871	-1.217	-1.217	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.878	0.934	13.626	-13.081	-13.081	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.843	-0.923	16.329	13.251	13.251	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.000	-0.009	15.528	0.430	0.430	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.895	0.939	17.771	-12.458	-12.458	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.034	0.021	20.478	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	174	LYS	1	0.731	0.892	21.627	-10.601	-10.601	0.000	0.000	0.000	0.000
165	A	175	THR	0	-0.006	-0.014	25.206	0.212	0.212	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.034	0.028	28.317	-0.092	-0.092	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.040	-0.066	30.062	-0.220	-0.220	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.006	0.003	33.273	-0.274	-0.274	0.000	0.000	0.000	0.000
169	A	179	GLY	0	-0.015	0.000	32.767	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	180	PRO	0	0.037	-0.005	33.515	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.016	0.012	36.522	-0.188	-0.188	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.047	0.013	33.361	-0.173	-0.173	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.036	-0.017	35.060	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.041	-0.023	37.601	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	185	GLN	0	0.002	0.008	40.262	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.025	0.014	38.269	-0.143	-0.143	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.025	0.005	40.353	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	188	GLN	0	-0.044	-0.023	42.463	-0.237	-0.237	0.000	0.000	0.000	0.000
179	A	189	GLN	0	0.014	0.005	41.394	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.002	0.007	39.623	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.798	-0.876	44.224	6.263	6.263	0.000	0.000	0.000	0.000
182	A	192	GLN	0	-0.002	0.002	47.439	-0.242	-0.242	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.012	-0.011	46.263	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	194	GLN	0	-0.038	-0.012	47.431	-0.064	-0.064	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.806	0.878	49.187	-6.157	-6.157	0.000	0.000	0.000	0.000
186	A	196	GLN	0	-0.085	-0.023	51.455	-0.202	-0.202	0.000	0.000	0.000	0.000
187	A	197	GLN	0	-0.061	-0.034	52.304	0.173	0.173	0.000	0.000	0.000	0.000
188	A	198	GLU	-1	-0.943	-0.955	53.836	5.478	5.478	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)