FMO DATABASE

FMODB ID: L7J79

Calculation Name: 3AEV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AEV

Chain ID: B

ChEMBL ID:

UniProt ID: O58655

Base Structure: X-ray

Registration Date: 2023-09-26

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1922499.249802
FMO2-HF: Nuclear repulsion	1850986.416443
FMO2-HF: Total energy	-71512.833358
FMO2-MP2: Total energy	-71727.139137

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(B:26:ASP)

Summations of interaction energy for fragment #1(B:26: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.
-35.601	-30.716	2.805	-3.519	-4.168	0.014

Interaction energy analysis for fragmet #1(B:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.961 / q_NPA : -0.997

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	B	28	TRP	0	-0.018	-0.024	3.420	-7.899	-5.502	0.056	-1.083	-1.369	0.007
4	B	29	GLU	-1	-0.890	-0.946	2.280	35.855	37.282	2.735	-2.089	-2.072	0.005
5	B	30	GLU	-1	-0.915	-0.956	3.653	43.035	44.096	0.014	-0.347	-0.727	0.002
6	B	31	PHE	0	-0.058	-0.010	5.600	-7.017	-7.017	0.000	0.000	0.000	0.000
7	B	32	PHE	0	-0.071	-0.047	7.361	-3.646	-3.646	0.000	0.000	0.000	0.000
8	B	33	LYS	1	0.749	0.900	6.736	-39.897	-39.897	0.000	0.000	0.000	0.000
9	B	34	GLN	0	-0.014	-0.004	8.831	-2.188	-2.188	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.870	-0.962	10.043	29.612	29.612	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.831	-0.891	13.395	14.465	14.465	0.000	0.000	0.000	0.000
12	B	37	TYR	0	-0.058	-0.051	16.927	0.097	0.097	0.000	0.000	0.000	0.000
13	B	38	VAL	0	-0.017	-0.009	18.827	-0.866	-0.866	0.000	0.000	0.000	0.000
14	B	39	LYS	1	0.861	0.922	22.194	-12.247	-12.247	0.000	0.000	0.000	0.000
15	B	40	ILE	0	-0.056	-0.012	25.001	-0.570	-0.570	0.000	0.000	0.000	0.000
16	B	41	PRO	0	-0.044	-0.034	27.703	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	42	LYN	0	0.169	0.072	30.380	0.059	0.059	0.000	0.000	0.000	0.000
18	B	43	ASP	-1	-0.886	-0.919	31.485	9.109	9.109	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.797	0.904	30.705	-9.528	-9.528	0.000	0.000	0.000	0.000
20	B	45	ILE	0	0.049	0.040	26.635	0.167	0.167	0.000	0.000	0.000	0.000
21	B	46	ALA	0	-0.002	-0.006	28.405	0.199	0.199	0.000	0.000	0.000	0.000
22	B	47	VAL	0	-0.070	-0.035	30.179	0.040	0.040	0.000	0.000	0.000	0.000
23	B	48	LEU	0	0.033	0.020	23.663	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	49	ILE	0	0.045	0.036	24.738	0.279	0.279	0.000	0.000	0.000	0.000
25	B	50	GLY	0	0.052	0.028	26.447	0.052	0.052	0.000	0.000	0.000	0.000
26	B	51	LYS	1	0.985	0.970	28.826	-8.535	-8.535	0.000	0.000	0.000	0.000
27	B	52	LYS	1	0.968	0.976	28.416	-9.910	-9.910	0.000	0.000	0.000	0.000
28	B	53	GLY	0	0.056	0.027	24.843	0.356	0.356	0.000	0.000	0.000	0.000
29	B	54	GLN	0	-0.072	-0.038	24.718	0.273	0.273	0.000	0.000	0.000	0.000
30	B	55	THR	0	0.013	0.020	26.245	-0.050	-0.050	0.000	0.000	0.000	0.000
31	B	56	LYS	1	0.833	0.908	18.341	-15.690	-15.690	0.000	0.000	0.000	0.000
32	B	57	LYS	1	0.921	0.957	21.383	-12.258	-12.258	0.000	0.000	0.000	0.000
33	B	58	GLU	-1	-0.819	-0.891	22.200	11.227	11.227	0.000	0.000	0.000	0.000
34	B	59	ILE	0	0.016	0.014	21.740	0.021	0.021	0.000	0.000	0.000	0.000
35	B	60	GLU	-1	-0.789	-0.853	17.314	16.407	16.407	0.000	0.000	0.000	0.000
36	B	61	LYS	1	0.886	0.931	19.191	-11.458	-11.458	0.000	0.000	0.000	0.000
37	B	62	ARG	1	0.840	0.899	21.127	-10.607	-10.607	0.000	0.000	0.000	0.000
38	B	63	THR	0	-0.027	-0.011	20.047	0.049	0.049	0.000	0.000	0.000	0.000
39	B	64	LYS	1	0.834	0.922	16.386	-14.885	-14.885	0.000	0.000	0.000	0.000
40	B	65	THR	0	-0.021	0.006	14.955	1.029	1.029	0.000	0.000	0.000	0.000
41	B	66	LYS	1	0.936	0.982	10.876	-25.204	-25.204	0.000	0.000	0.000	0.000
42	B	67	ILE	0	-0.004	-0.023	14.701	0.194	0.194	0.000	0.000	0.000	0.000
43	B	68	THR	0	-0.034	-0.025	14.939	0.009	0.009	0.000	0.000	0.000	0.000
44	B	69	ILE	0	-0.005	-0.013	17.420	-0.242	-0.242	0.000	0.000	0.000	0.000
45	B	70	ASP	-1	-0.810	-0.891	20.713	14.114	14.114	0.000	0.000	0.000	0.000
46	B	71	SER	0	-0.068	-0.063	22.209	-0.371	-0.371	0.000	0.000	0.000	0.000
47	B	72	GLU	-1	-0.930	-0.935	25.224	10.554	10.554	0.000	0.000	0.000	0.000
48	B	73	THR	0	-0.057	-0.044	23.387	-0.485	-0.485	0.000	0.000	0.000	0.000
49	B	74	GLY	0	0.017	0.002	25.480	-0.329	-0.329	0.000	0.000	0.000	0.000
50	B	75	GLU	-1	-0.842	-0.867	20.764	14.224	14.224	0.000	0.000	0.000	0.000
51	B	76	VAL	0	-0.031	-0.034	19.853	0.065	0.065	0.000	0.000	0.000	0.000
52	B	77	TRP	0	0.058	0.025	14.718	-0.221	-0.221	0.000	0.000	0.000	0.000
53	B	78	ILE	0	-0.055	-0.024	16.204	-0.245	-0.245	0.000	0.000	0.000	0.000
54	B	79	THR	0	0.043	0.021	10.865	0.267	0.267	0.000	0.000	0.000	0.000
55	B	80	SER	0	0.033	0.025	10.397	-1.173	-1.173	0.000	0.000	0.000	0.000
56	B	81	THR	0	-0.056	-0.044	9.657	1.482	1.482	0.000	0.000	0.000	0.000
57	B	82	LYS	1	0.936	0.951	8.166	-21.400	-21.400	0.000	0.000	0.000	0.000
58	B	83	GLU	-1	-0.836	-0.904	10.012	17.471	17.471	0.000	0.000	0.000	0.000
59	B	84	THR	0	-0.071	-0.048	13.145	-0.922	-0.922	0.000	0.000	0.000	0.000
60	B	85	GLU	-1	-0.849	-0.905	15.099	14.340	14.340	0.000	0.000	0.000	0.000
61	B	86	ASP	-1	-0.808	-0.886	18.126	12.847	12.847	0.000	0.000	0.000	0.000
62	B	87	PRO	0	0.031	0.001	17.783	0.530	0.530	0.000	0.000	0.000	0.000
63	B	88	LEU	0	0.023	0.001	18.392	0.448	0.448	0.000	0.000	0.000	0.000
64	B	89	ALA	0	-0.005	0.005	18.347	-0.265	-0.265	0.000	0.000	0.000	0.000
65	B	90	VAL	0	0.024	0.012	14.647	-0.324	-0.324	0.000	0.000	0.000	0.000
66	B	91	TRP	0	-0.010	-0.016	16.605	-0.564	-0.564	0.000	0.000	0.000	0.000
67	B	92	LYS	1	0.907	0.945	21.139	-12.675	-12.675	0.000	0.000	0.000	0.000
68	B	93	ALA	0	-0.023	-0.009	19.720	-0.512	-0.512	0.000	0.000	0.000	0.000
69	B	94	ARG	1	0.822	0.887	20.277	-13.772	-13.772	0.000	0.000	0.000	0.000
70	B	95	ASP	-1	-0.798	-0.886	22.028	11.614	11.614	0.000	0.000	0.000	0.000
71	B	96	ILE	0	-0.021	-0.015	24.762	-0.541	-0.541	0.000	0.000	0.000	0.000
72	B	97	VAL	0	-0.007	0.001	21.925	-0.460	-0.460	0.000	0.000	0.000	0.000
73	B	98	LEU	0	0.035	0.016	25.288	-0.488	-0.488	0.000	0.000	0.000	0.000
74	B	99	ALA	0	-0.001	-0.004	27.539	-0.494	-0.494	0.000	0.000	0.000	0.000
75	B	100	ILE	0	-0.036	-0.012	27.309	-0.435	-0.435	0.000	0.000	0.000	0.000
76	B	101	GLY	0	0.035	0.019	29.050	-0.316	-0.316	0.000	0.000	0.000	0.000
77	B	102	ARG	1	0.839	0.904	30.168	-9.746	-9.746	0.000	0.000	0.000	0.000
78	B	103	GLY	0	-0.008	0.001	33.228	-0.345	-0.345	0.000	0.000	0.000	0.000
79	B	104	PHE	0	-0.019	-0.007	32.907	-0.291	-0.291	0.000	0.000	0.000	0.000
80	B	105	SER	0	-0.008	-0.012	33.285	0.219	0.219	0.000	0.000	0.000	0.000
81	B	106	PRO	0	0.082	0.021	29.637	-0.022	-0.022	0.000	0.000	0.000	0.000
82	B	107	GLU	-1	-0.948	-0.961	31.328	8.434	8.434	0.000	0.000	0.000	0.000
83	B	108	ARG	1	0.842	0.887	33.558	-8.057	-8.057	0.000	0.000	0.000	0.000
84	B	109	ALA	0	0.005	-0.002	29.766	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	110	PHE	0	0.004	-0.006	25.973	0.208	0.208	0.000	0.000	0.000	0.000
86	B	111	ARG	1	0.773	0.871	30.344	-8.334	-8.334	0.000	0.000	0.000	0.000
87	B	112	LEU	0	-0.045	-0.026	28.201	-0.074	-0.074	0.000	0.000	0.000	0.000
88	B	113	LEU	0	-0.058	-0.017	25.139	0.317	0.317	0.000	0.000	0.000	0.000
89	B	114	ASN	0	-0.069	-0.029	28.338	0.170	0.170	0.000	0.000	0.000	0.000
90	B	115	GLU	-1	-0.896	-0.952	29.407	10.483	10.483	0.000	0.000	0.000	0.000
91	B	116	GLY	0	-0.029	-0.001	30.597	-0.315	-0.315	0.000	0.000	0.000	0.000
92	B	117	GLU	-1	-0.855	-0.919	31.292	8.337	8.337	0.000	0.000	0.000	0.000
93	B	118	TYR	0	0.025	0.009	29.204	0.196	0.196	0.000	0.000	0.000	0.000
94	B	119	LEU	0	-0.004	-0.009	28.610	-0.352	-0.352	0.000	0.000	0.000	0.000
95	B	120	GLU	-1	-0.816	-0.897	31.396	9.005	9.005	0.000	0.000	0.000	0.000
96	B	121	ILE	0	-0.027	-0.032	30.314	-0.226	-0.226	0.000	0.000	0.000	0.000
97	B	122	ILE	0	0.006	0.019	34.414	-0.038	-0.038	0.000	0.000	0.000	0.000
98	B	123	ASN	0	0.019	-0.005	35.548	0.037	0.037	0.000	0.000	0.000	0.000
99	B	124	LEU	0	-0.023	-0.013	38.641	-0.203	-0.203	0.000	0.000	0.000	0.000
100	B	125	THR	0	-0.073	-0.048	40.477	-0.144	-0.144	0.000	0.000	0.000	0.000
101	B	126	ASP	-1	-0.823	-0.908	38.683	8.137	8.137	0.000	0.000	0.000	0.000
102	B	127	ILE	0	-0.056	-0.021	42.368	-0.131	-0.131	0.000	0.000	0.000	0.000
103	B	128	ILE	0	-0.083	-0.049	45.288	-0.135	-0.135	0.000	0.000	0.000	0.000
104	B	129	ILE	0	0.082	0.050	46.876	-0.125	-0.125	0.000	0.000	0.000	0.000
105	B	130	GLY	0	-0.034	-0.016	48.802	-0.105	-0.105	0.000	0.000	0.000	0.000
106	B	131	ASN	0	0.022	0.005	50.230	-0.163	-0.163	0.000	0.000	0.000	0.000
107	B	132	GLU	-1	-0.763	-0.843	52.951	5.587	5.587	0.000	0.000	0.000	0.000
108	B	133	LYS	1	0.911	0.945	52.508	-5.412	-5.412	0.000	0.000	0.000	0.000
109	B	134	ASN	0	0.018	-0.015	50.662	0.028	0.028	0.000	0.000	0.000	0.000
110	B	135	ALA	0	0.033	0.019	50.250	0.018	0.018	0.000	0.000	0.000	0.000
111	B	136	LEU	0	0.063	0.032	42.782	0.019	0.019	0.000	0.000	0.000	0.000
112	B	137	PRO	0	-0.040	-0.030	46.988	0.024	0.024	0.000	0.000	0.000	0.000
113	B	138	ARG	1	0.867	0.927	48.254	-5.910	-5.910	0.000	0.000	0.000	0.000
114	B	139	VAL	0	0.043	0.023	46.587	-0.057	-0.057	0.000	0.000	0.000	0.000
115	B	140	ARG	1	0.949	0.975	42.887	-7.277	-7.277	0.000	0.000	0.000	0.000
116	B	141	GLY	0	0.008	0.010	46.718	0.023	0.023	0.000	0.000	0.000	0.000
117	B	142	ARG	1	0.785	0.883	49.858	-6.158	-6.158	0.000	0.000	0.000	0.000
118	B	143	ILE	0	0.048	0.026	44.534	-0.063	-0.063	0.000	0.000	0.000	0.000
119	B	144	ILE	0	0.000	0.003	44.969	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	145	GLY	0	0.056	0.040	47.884	-0.050	-0.050	0.000	0.000	0.000	0.000
121	B	146	ARG	1	0.979	0.977	51.383	-5.607	-5.607	0.000	0.000	0.000	0.000
122	B	147	LYS	1	0.946	0.959	51.788	-5.688	-5.688	0.000	0.000	0.000	0.000
123	B	148	GLY	0	0.036	0.021	48.772	0.041	0.041	0.000	0.000	0.000	0.000
124	B	149	ARG	1	0.921	0.956	49.037	-5.786	-5.786	0.000	0.000	0.000	0.000
125	B	150	THR	0	-0.043	-0.023	49.380	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	151	ARG	1	0.847	0.914	42.571	-7.233	-7.233	0.000	0.000	0.000	0.000
127	B	152	GLN	0	0.064	0.049	46.158	-0.045	-0.045	0.000	0.000	0.000	0.000
128	B	153	ILE	0	-0.027	-0.015	47.754	0.016	0.016	0.000	0.000	0.000	0.000
129	B	154	ILE	0	0.026	0.001	44.662	0.011	0.011	0.000	0.000	0.000	0.000
130	B	155	GLU	-1	-0.747	-0.806	41.876	7.550	7.550	0.000	0.000	0.000	0.000
131	B	156	GLU	-1	-0.905	-0.963	44.757	6.444	6.444	0.000	0.000	0.000	0.000
132	B	157	MET	0	-0.073	-0.028	47.353	-0.026	-0.026	0.000	0.000	0.000	0.000
133	B	158	SER	0	-0.052	-0.035	43.774	0.051	0.051	0.000	0.000	0.000	0.000
134	B	159	GLY	0	0.035	0.019	43.248	0.078	0.078	0.000	0.000	0.000	0.000
135	B	160	ALA	0	0.008	0.020	39.471	0.192	0.192	0.000	0.000	0.000	0.000
136	B	161	SER	0	-0.038	-0.013	37.160	-0.124	-0.124	0.000	0.000	0.000	0.000
137	B	162	VAL	0	0.009	-0.013	38.444	0.129	0.129	0.000	0.000	0.000	0.000
138	B	163	SER	0	-0.062	-0.012	36.717	-0.189	-0.189	0.000	0.000	0.000	0.000
139	B	164	VAL	0	-0.004	-0.011	38.766	0.032	0.032	0.000	0.000	0.000	0.000
140	B	165	TYR	0	-0.042	-0.039	34.339	-0.071	-0.071	0.000	0.000	0.000	0.000
141	B	166	GLY	0	0.029	0.018	38.331	0.133	0.133	0.000	0.000	0.000	0.000
142	B	167	LYS	1	0.960	0.961	37.401	-8.516	-8.516	0.000	0.000	0.000	0.000
143	B	168	THR	0	0.053	0.051	34.857	0.042	0.042	0.000	0.000	0.000	0.000
144	B	169	VAL	0	-0.060	-0.031	38.188	-0.128	-0.128	0.000	0.000	0.000	0.000
145	B	170	ALA	0	0.001	0.011	34.302	0.083	0.083	0.000	0.000	0.000	0.000
146	B	171	ILE	0	0.000	-0.011	35.929	-0.218	-0.218	0.000	0.000	0.000	0.000
147	B	172	ILE	0	0.035	0.016	32.142	0.235	0.235	0.000	0.000	0.000	0.000
148	B	173	GLY	0	0.044	0.022	34.870	-0.324	-0.324	0.000	0.000	0.000	0.000
149	B	174	ASN	0	0.114	0.069	35.103	0.142	0.142	0.000	0.000	0.000	0.000
150	B	175	PRO	0	0.057	0.015	35.310	-0.183	-0.183	0.000	0.000	0.000	0.000
151	B	176	ILE	0	0.026	0.019	37.766	-0.148	-0.148	0.000	0.000	0.000	0.000
152	B	177	GLN	0	0.038	0.020	39.309	0.036	0.036	0.000	0.000	0.000	0.000
153	B	178	ILE	0	-0.019	-0.012	34.966	-0.159	-0.159	0.000	0.000	0.000	0.000
154	B	179	GLU	-1	-0.791	-0.878	39.512	6.867	6.867	0.000	0.000	0.000	0.000
155	B	180	ILE	0	-0.009	0.004	42.025	-0.186	-0.186	0.000	0.000	0.000	0.000
156	B	181	ALA	0	0.001	-0.008	41.702	-0.137	-0.137	0.000	0.000	0.000	0.000
157	B	182	LYS	1	0.871	0.937	38.278	-8.238	-8.238	0.000	0.000	0.000	0.000
158	B	183	THR	0	-0.007	-0.004	42.616	-0.121	-0.121	0.000	0.000	0.000	0.000
159	B	184	ALA	0	-0.038	-0.021	46.040	-0.150	-0.150	0.000	0.000	0.000	0.000
160	B	185	ILE	0	-0.009	-0.016	42.188	-0.133	-0.133	0.000	0.000	0.000	0.000
161	B	186	GLU	-1	-0.875	-0.948	42.919	7.219	7.219	0.000	0.000	0.000	0.000
162	B	187	LYS	1	0.855	0.937	46.530	-6.319	-6.319	0.000	0.000	0.000	0.000
163	B	188	LEU	0	-0.043	-0.015	48.590	-0.147	-0.147	0.000	0.000	0.000	0.000
164	B	189	ALA	0	-0.008	-0.001	46.680	-0.106	-0.106	0.000	0.000	0.000	0.000
165	B	190	ARG	1	0.962	0.976	48.386	-6.456	-6.456	0.000	0.000	0.000	0.000
166	B	191	GLY	0	0.020	0.025	51.099	-0.110	-0.110	0.000	0.000	0.000	0.000
167	B	192	SER	0	-0.034	-0.010	53.102	-0.144	-0.144	0.000	0.000	0.000	0.000
168	B	193	PRO	0	0.023	0.020	54.928	0.068	0.068	0.000	0.000	0.000	0.000
169	B	194	HIS	0	0.032	-0.008	52.322	-0.071	-0.071	0.000	0.000	0.000	0.000
170	B	195	GLY	0	0.015	0.019	55.723	0.031	0.031	0.000	0.000	0.000	0.000
171	B	196	SER	0	-0.063	-0.027	56.666	0.029	0.029	0.000	0.000	0.000	0.000
172	B	197	VAL	0	0.049	0.023	50.792	0.044	0.044	0.000	0.000	0.000	0.000
173	B	198	TYR	0	0.037	0.019	52.113	0.052	0.052	0.000	0.000	0.000	0.000
174	B	199	ARG	1	1.032	1.009	54.598	-5.278	-5.278	0.000	0.000	0.000	0.000
175	B	200	TYR	0	-0.017	-0.007	47.737	-0.093	-0.093	0.000	0.000	0.000	0.000
176	B	201	LEU	0	0.052	0.006	48.410	0.046	0.046	0.000	0.000	0.000	0.000
177	B	202	GLU	-1	-0.935	-0.974	51.707	5.733	5.733	0.000	0.000	0.000	0.000
178	B	203	ARG	1	0.723	0.826	53.555	-5.835	-5.835	0.000	0.000	0.000	0.000
179	B	204	ARG	1	0.866	0.925	46.329	-6.645	-6.645	0.000	0.000	0.000	0.000
180	B	205	LYS	1	0.949	0.993	50.365	-6.184	-6.184	0.000	0.000	0.000	0.000
181	B	206	LYS	1	0.903	0.950	51.344	-5.340	-5.340	0.000	0.000	0.000	0.000
182	B	207	ASP	-1	-0.820	-0.861	51.159	5.892	5.892	0.000	0.000	0.000	0.000
183	B	208	LEU	0	0.010	0.012	47.627	0.111	0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)