FMO DATABASE

FMODB ID: 37Q7L

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	OptH
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	-1917756.293448
FMO2-HF: Nuclear repulsion	1846245.079698
FMO2-HF: Total energy	-71511.21375
FMO2-MP2: Total energy	-71725.505066

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.
-19.738	-12.025	3.057	-4.936	-5.833	0.023

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 : -0.929 / q_NPA : -0.983

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	-0.041	-0.035	3.401	-8.215	-5.781	0.058	-1.171	-1.320	0.008
4	B	29	GLU	-1	-0.957	-0.985	2.192	48.150	51.362	2.896	-2.948	-3.161	0.008
5	B	30	GLU	-1	-0.908	-0.949	3.115	47.956	49.904	0.104	-0.810	-1.242	0.007
6	B	31	PHE	0	-0.057	-0.010	5.399	-8.246	-8.127	-0.001	-0.007	-0.110	0.000
7	B	32	PHE	0	-0.088	-0.062	7.321	-4.191	-4.191	0.000	0.000	0.000	0.000
8	B	33	LYS	1	0.834	0.950	6.459	-41.108	-41.108	0.000	0.000	0.000	0.000
9	B	34	GLN	0	0.053	0.026	8.798	-1.249	-1.249	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.969	-1.009	9.956	29.524	29.524	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.886	-0.944	13.374	15.409	15.409	0.000	0.000	0.000	0.000
12	B	37	TYR	0	-0.063	-0.026	16.913	0.003	0.003	0.000	0.000	0.000	0.000
13	B	38	VAL	0	-0.024	-0.015	18.815	-0.898	-0.898	0.000	0.000	0.000	0.000
14	B	39	LYS	1	0.987	0.996	22.187	-11.777	-11.777	0.000	0.000	0.000	0.000
15	B	40	ILE	0	-0.061	-0.019	24.995	-0.573	-0.573	0.000	0.000	0.000	0.000
16	B	41	PRO	0	-0.054	-0.049	27.697	-0.036	-0.036	0.000	0.000	0.000	0.000
17	B	42	LYN	0	0.168	0.080	30.418	0.029	0.029	0.000	0.000	0.000	0.000
18	B	43	ASP	-1	-0.928	-0.958	31.485	8.995	8.995	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.820	0.906	30.703	-9.524	-9.524	0.000	0.000	0.000	0.000
20	B	45	ILE	0	0.045	0.037	26.582	0.163	0.163	0.000	0.000	0.000	0.000
21	B	46	ALA	0	0.002	-0.004	28.294	0.197	0.197	0.000	0.000	0.000	0.000
22	B	47	VAL	0	-0.072	-0.038	30.043	0.027	0.027	0.000	0.000	0.000	0.000
23	B	48	LEU	0	0.025	0.018	23.550	-0.040	-0.040	0.000	0.000	0.000	0.000
24	B	49	ILE	0	0.035	0.031	24.773	0.276	0.276	0.000	0.000	0.000	0.000
25	B	50	GLY	0	0.046	0.025	26.311	0.054	0.054	0.000	0.000	0.000	0.000
26	B	51	LYS	1	0.982	0.966	28.710	-8.473	-8.473	0.000	0.000	0.000	0.000
27	B	52	LYS	1	0.932	0.952	28.333	-9.837	-9.837	0.000	0.000	0.000	0.000
28	B	53	GLY	0	0.046	0.030	24.741	0.308	0.308	0.000	0.000	0.000	0.000
29	B	54	GLN	0	-0.050	-0.029	24.595	0.271	0.271	0.000	0.000	0.000	0.000
30	B	55	THR	0	0.016	0.021	26.106	-0.040	-0.040	0.000	0.000	0.000	0.000
31	B	56	LYS	1	0.897	0.952	18.009	-15.728	-15.728	0.000	0.000	0.000	0.000
32	B	57	LYS	1	0.951	0.968	21.060	-12.674	-12.674	0.000	0.000	0.000	0.000
33	B	58	GLU	-1	-0.882	-0.941	22.054	11.052	11.052	0.000	0.000	0.000	0.000
34	B	59	ILE	0	0.011	0.015	21.310	0.022	0.022	0.000	0.000	0.000	0.000
35	B	60	GLU	-1	-0.851	-0.906	17.403	16.448	16.448	0.000	0.000	0.000	0.000
36	B	61	LYS	1	0.938	0.964	19.018	-11.405	-11.405	0.000	0.000	0.000	0.000
37	B	62	ARG	1	0.865	0.917	20.970	-10.517	-10.517	0.000	0.000	0.000	0.000
38	B	63	THR	0	-0.032	-0.007	19.813	0.068	0.068	0.000	0.000	0.000	0.000
39	B	64	LYS	1	0.984	1.010	16.103	-13.998	-13.998	0.000	0.000	0.000	0.000
40	B	65	THR	0	-0.015	0.010	14.750	1.036	1.036	0.000	0.000	0.000	0.000
41	B	66	LYS	1	0.943	0.985	10.895	-24.382	-24.382	0.000	0.000	0.000	0.000
42	B	67	ILE	0	0.009	-0.014	14.527	0.240	0.240	0.000	0.000	0.000	0.000
43	B	68	THR	0	-0.046	-0.029	14.799	-0.118	-0.118	0.000	0.000	0.000	0.000
44	B	69	ILE	0	-0.011	-0.016	17.403	-0.209	-0.209	0.000	0.000	0.000	0.000
45	B	70	ASP	-1	-0.832	-0.906	20.870	14.277	14.277	0.000	0.000	0.000	0.000
46	B	71	SER	0	-0.074	-0.066	22.305	-0.364	-0.364	0.000	0.000	0.000	0.000
47	B	72	GLU	-1	-0.905	-0.924	25.431	10.536	10.536	0.000	0.000	0.000	0.000
48	B	73	THR	0	-0.020	-0.010	23.200	-0.536	-0.536	0.000	0.000	0.000	0.000
49	B	74	GLY	0	-0.024	-0.012	25.566	-0.324	-0.324	0.000	0.000	0.000	0.000
50	B	75	GLU	-1	-0.941	-0.965	20.638	14.718	14.718	0.000	0.000	0.000	0.000
51	B	76	VAL	0	-0.041	-0.034	19.779	0.037	0.037	0.000	0.000	0.000	0.000
52	B	77	TRP	0	0.051	0.024	14.751	-0.058	-0.058	0.000	0.000	0.000	0.000
53	B	78	ILE	0	-0.058	-0.023	16.189	-0.305	-0.305	0.000	0.000	0.000	0.000
54	B	79	THR	0	0.033	0.011	10.881	0.527	0.527	0.000	0.000	0.000	0.000
55	B	80	SER	0	0.029	0.031	10.467	-1.311	-1.311	0.000	0.000	0.000	0.000
56	B	81	THR	0	-0.066	-0.054	9.458	1.310	1.310	0.000	0.000	0.000	0.000
57	B	82	LYS	1	1.034	1.006	8.379	-23.428	-23.428	0.000	0.000	0.000	0.000
58	B	83	GLU	-1	-0.952	-0.974	9.846	17.145	17.145	0.000	0.000	0.000	0.000
59	B	84	THR	0	-0.101	-0.059	12.959	-0.685	-0.685	0.000	0.000	0.000	0.000
60	B	85	GLU	-1	-0.910	-0.941	14.903	14.376	14.376	0.000	0.000	0.000	0.000
61	B	86	ASP	-1	-0.851	-0.926	17.988	12.844	12.844	0.000	0.000	0.000	0.000
62	B	87	PRO	0	0.032	0.004	17.748	0.605	0.605	0.000	0.000	0.000	0.000
63	B	88	LEU	0	0.037	0.003	18.357	0.462	0.462	0.000	0.000	0.000	0.000
64	B	89	ALA	0	-0.018	-0.004	18.282	-0.285	-0.285	0.000	0.000	0.000	0.000
65	B	90	VAL	0	0.020	0.018	14.661	-0.366	-0.366	0.000	0.000	0.000	0.000
66	B	91	TRP	0	0.025	0.008	16.597	-0.622	-0.622	0.000	0.000	0.000	0.000
67	B	92	LYS	1	0.936	0.970	21.112	-12.631	-12.631	0.000	0.000	0.000	0.000
68	B	93	ALA	0	-0.014	-0.004	19.758	-0.515	-0.515	0.000	0.000	0.000	0.000
69	B	94	ARG	1	0.912	0.956	20.366	-13.863	-13.863	0.000	0.000	0.000	0.000
70	B	95	ASP	-1	-0.830	-0.913	22.008	11.677	11.677	0.000	0.000	0.000	0.000
71	B	96	ILE	0	-0.021	-0.012	24.846	-0.546	-0.546	0.000	0.000	0.000	0.000
72	B	97	VAL	0	-0.008	0.002	21.881	-0.475	-0.475	0.000	0.000	0.000	0.000
73	B	98	LEU	0	0.030	0.011	25.273	-0.479	-0.479	0.000	0.000	0.000	0.000
74	B	99	ALA	0	-0.001	-0.003	27.524	-0.494	-0.494	0.000	0.000	0.000	0.000
75	B	100	ILE	0	-0.038	-0.012	27.169	-0.441	-0.441	0.000	0.000	0.000	0.000
76	B	101	GLY	0	0.031	0.022	29.031	-0.319	-0.319	0.000	0.000	0.000	0.000
77	B	102	ARG	1	0.830	0.901	30.157	-9.760	-9.760	0.000	0.000	0.000	0.000
78	B	103	GLY	0	-0.009	0.006	33.215	-0.340	-0.340	0.000	0.000	0.000	0.000
79	B	104	PHE	0	-0.026	-0.006	32.900	-0.294	-0.294	0.000	0.000	0.000	0.000
80	B	105	SER	0	-0.016	-0.013	33.259	0.228	0.228	0.000	0.000	0.000	0.000
81	B	106	PRO	0	0.090	0.026	29.602	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	107	GLU	-1	-0.935	-0.955	31.145	8.445	8.445	0.000	0.000	0.000	0.000
83	B	108	ARG	1	0.821	0.877	33.363	-8.087	-8.087	0.000	0.000	0.000	0.000
84	B	109	ALA	0	0.014	-0.001	29.707	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	110	PHE	0	0.003	-0.005	26.084	0.229	0.229	0.000	0.000	0.000	0.000
86	B	111	ARG	1	0.787	0.886	30.142	-8.375	-8.375	0.000	0.000	0.000	0.000
87	B	112	LEU	0	-0.054	-0.031	28.237	-0.072	-0.072	0.000	0.000	0.000	0.000
88	B	113	LEU	0	-0.049	-0.013	24.857	0.317	0.317	0.000	0.000	0.000	0.000
89	B	114	ASN	0	-0.037	-0.005	28.122	0.215	0.215	0.000	0.000	0.000	0.000
90	B	115	GLU	-1	-0.903	-0.949	29.704	10.473	10.473	0.000	0.000	0.000	0.000
91	B	116	GLY	0	-0.019	-0.001	30.595	-0.314	-0.314	0.000	0.000	0.000	0.000
92	B	117	GLU	-1	-0.913	-0.959	31.260	8.325	8.325	0.000	0.000	0.000	0.000
93	B	118	TYR	0	0.022	0.010	29.118	0.204	0.204	0.000	0.000	0.000	0.000
94	B	119	LEU	0	0.006	-0.011	28.899	-0.356	-0.356	0.000	0.000	0.000	0.000
95	B	120	GLU	-1	-0.894	-0.941	31.371	9.087	9.087	0.000	0.000	0.000	0.000
96	B	121	ILE	0	-0.040	-0.033	30.426	-0.226	-0.226	0.000	0.000	0.000	0.000
97	B	122	ILE	0	0.037	0.034	34.394	-0.035	-0.035	0.000	0.000	0.000	0.000
98	B	123	ASN	0	0.025	-0.017	35.261	-0.171	-0.171	0.000	0.000	0.000	0.000
99	B	124	LEU	0	0.005	0.005	38.624	-0.192	-0.192	0.000	0.000	0.000	0.000
100	B	125	THR	0	-0.051	-0.039	40.147	-0.171	-0.171	0.000	0.000	0.000	0.000
101	B	126	ASP	-1	-0.884	-0.924	38.745	8.131	8.131	0.000	0.000	0.000	0.000
102	B	127	ILE	0	-0.077	-0.033	42.291	-0.137	-0.137	0.000	0.000	0.000	0.000
103	B	128	ILE	0	-0.067	-0.041	45.270	-0.138	-0.138	0.000	0.000	0.000	0.000
104	B	129	ILE	0	0.080	0.044	46.648	-0.128	-0.128	0.000	0.000	0.000	0.000
105	B	130	GLY	0	-0.044	-0.020	48.778	-0.104	-0.104	0.000	0.000	0.000	0.000
106	B	131	ASN	0	0.013	0.001	50.243	-0.162	-0.162	0.000	0.000	0.000	0.000
107	B	132	GLU	-1	-0.775	-0.858	53.039	5.606	5.606	0.000	0.000	0.000	0.000
108	B	133	LYS	1	0.911	0.943	52.543	-5.429	-5.429	0.000	0.000	0.000	0.000
109	B	134	ASN	0	0.020	-0.013	50.877	0.027	0.027	0.000	0.000	0.000	0.000
110	B	135	ALA	0	0.033	0.015	50.134	0.018	0.018	0.000	0.000	0.000	0.000
111	B	136	LEU	0	0.061	0.033	42.856	0.019	0.019	0.000	0.000	0.000	0.000
112	B	137	PRO	0	-0.034	-0.027	47.256	0.030	0.030	0.000	0.000	0.000	0.000
113	B	138	ARG	1	0.892	0.948	48.244	-5.945	-5.945	0.000	0.000	0.000	0.000
114	B	139	VAL	0	0.037	0.019	46.514	-0.056	-0.056	0.000	0.000	0.000	0.000
115	B	140	ARG	1	0.955	0.987	42.901	-7.304	-7.304	0.000	0.000	0.000	0.000
116	B	141	GLY	0	0.009	0.011	46.704	0.022	0.022	0.000	0.000	0.000	0.000
117	B	142	ARG	1	0.809	0.905	49.844	-6.147	-6.147	0.000	0.000	0.000	0.000
118	B	143	ILE	0	0.040	0.023	44.587	-0.059	-0.059	0.000	0.000	0.000	0.000
119	B	144	ILE	0	-0.005	0.003	45.248	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	145	GLY	0	0.055	0.041	47.868	-0.049	-0.049	0.000	0.000	0.000	0.000
121	B	146	ARG	1	0.987	0.979	51.369	-5.646	-5.646	0.000	0.000	0.000	0.000
122	B	147	LYS	1	0.928	0.952	51.803	-5.684	-5.684	0.000	0.000	0.000	0.000
123	B	148	GLY	0	0.034	0.017	48.755	0.040	0.040	0.000	0.000	0.000	0.000
124	B	149	ARG	1	0.905	0.943	49.020	-5.796	-5.796	0.000	0.000	0.000	0.000
125	B	150	THR	0	-0.026	-0.009	49.287	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	151	ARG	1	0.929	0.975	42.507	-7.299	-7.299	0.000	0.000	0.000	0.000
127	B	152	GLN	0	0.095	0.071	46.138	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	153	ILE	0	-0.029	-0.014	47.734	0.015	0.015	0.000	0.000	0.000	0.000
129	B	154	ILE	0	0.001	-0.010	44.742	0.010	0.010	0.000	0.000	0.000	0.000
130	B	155	GLU	-1	-0.786	-0.875	41.756	7.594	7.594	0.000	0.000	0.000	0.000
131	B	156	GLU	-1	-0.939	-0.974	44.735	6.511	6.511	0.000	0.000	0.000	0.000
132	B	157	MET	0	-0.087	-0.037	47.330	-0.080	-0.080	0.000	0.000	0.000	0.000
133	B	158	SER	0	-0.049	-0.016	43.708	0.056	0.056	0.000	0.000	0.000	0.000
134	B	159	GLY	0	0.048	0.028	43.220	0.076	0.076	0.000	0.000	0.000	0.000
135	B	160	ALA	0	-0.009	0.017	39.376	0.193	0.193	0.000	0.000	0.000	0.000
136	B	161	SER	0	-0.028	-0.013	37.087	-0.231	-0.231	0.000	0.000	0.000	0.000
137	B	162	VAL	0	0.006	-0.015	38.423	0.140	0.140	0.000	0.000	0.000	0.000
138	B	163	SER	0	-0.079	-0.028	36.692	-0.198	-0.198	0.000	0.000	0.000	0.000
139	B	164	VAL	0	-0.001	-0.008	38.750	0.030	0.030	0.000	0.000	0.000	0.000
140	B	165	TYR	0	0.007	0.005	34.950	-0.163	-0.163	0.000	0.000	0.000	0.000
141	B	166	GLY	0	0.023	0.013	38.319	0.137	0.137	0.000	0.000	0.000	0.000
142	B	167	LYS	1	0.956	0.952	37.499	-8.479	-8.479	0.000	0.000	0.000	0.000
143	B	168	THR	0	0.047	0.049	35.010	0.063	0.063	0.000	0.000	0.000	0.000
144	B	169	VAL	0	-0.052	-0.022	38.173	-0.130	-0.130	0.000	0.000	0.000	0.000
145	B	170	ALA	0	0.002	0.006	34.348	0.092	0.092	0.000	0.000	0.000	0.000
146	B	171	ILE	0	0.004	-0.006	35.917	-0.217	-0.217	0.000	0.000	0.000	0.000
147	B	172	ILE	0	0.030	0.013	32.194	0.240	0.240	0.000	0.000	0.000	0.000
148	B	173	GLY	0	0.029	0.010	34.847	-0.319	-0.319	0.000	0.000	0.000	0.000
149	B	174	ASN	0	0.137	0.085	35.075	0.146	0.146	0.000	0.000	0.000	0.000
150	B	175	PRO	0	0.064	0.017	35.332	-0.169	-0.169	0.000	0.000	0.000	0.000
151	B	176	ILE	0	0.016	0.014	37.736	-0.160	-0.160	0.000	0.000	0.000	0.000
152	B	177	GLN	0	0.026	0.009	39.169	0.039	0.039	0.000	0.000	0.000	0.000
153	B	178	ILE	0	-0.020	-0.015	35.097	-0.159	-0.159	0.000	0.000	0.000	0.000
154	B	179	GLU	-1	-0.904	-0.952	39.485	7.074	7.074	0.000	0.000	0.000	0.000
155	B	180	ILE	0	0.000	0.014	41.997	-0.200	-0.200	0.000	0.000	0.000	0.000
156	B	181	ALA	0	0.005	-0.009	41.692	-0.141	-0.141	0.000	0.000	0.000	0.000
157	B	182	LYS	1	0.942	0.979	39.212	-8.137	-8.137	0.000	0.000	0.000	0.000
158	B	183	THR	0	0.031	0.027	42.592	-0.142	-0.142	0.000	0.000	0.000	0.000
159	B	184	ALA	0	-0.043	-0.028	46.015	-0.153	-0.153	0.000	0.000	0.000	0.000
160	B	185	ILE	0	-0.013	-0.019	42.182	-0.135	-0.135	0.000	0.000	0.000	0.000
161	B	186	GLU	-1	-0.882	-0.949	43.361	7.203	7.203	0.000	0.000	0.000	0.000
162	B	187	LYS	1	0.885	0.946	46.508	-6.262	-6.262	0.000	0.000	0.000	0.000
163	B	188	LEU	0	-0.063	-0.032	48.522	-0.151	-0.151	0.000	0.000	0.000	0.000
164	B	189	ALA	0	-0.015	-0.011	46.678	-0.101	-0.101	0.000	0.000	0.000	0.000
165	B	190	ARG	1	0.967	0.978	48.697	-6.444	-6.444	0.000	0.000	0.000	0.000
166	B	191	GLY	0	0.017	0.023	51.079	-0.114	-0.114	0.000	0.000	0.000	0.000
167	B	192	SER	0	-0.031	-0.001	53.432	-0.144	-0.144	0.000	0.000	0.000	0.000
168	B	193	PRO	0	0.034	0.014	54.908	0.073	0.073	0.000	0.000	0.000	0.000
169	B	194	HIS	0	0.028	-0.006	52.566	-0.067	-0.067	0.000	0.000	0.000	0.000
170	B	195	GLY	0	0.019	0.022	55.701	0.032	0.032	0.000	0.000	0.000	0.000
171	B	196	SER	0	-0.065	-0.030	56.682	0.028	0.028	0.000	0.000	0.000	0.000
172	B	197	VAL	0	0.060	0.033	50.723	0.038	0.038	0.000	0.000	0.000	0.000
173	B	198	TYR	0	0.049	0.019	52.393	0.097	0.097	0.000	0.000	0.000	0.000
174	B	199	ARG	1	1.024	1.008	54.575	-5.315	-5.315	0.000	0.000	0.000	0.000
175	B	200	TYR	0	-0.037	-0.016	48.207	-0.038	-0.038	0.000	0.000	0.000	0.000
176	B	201	LEU	0	0.038	0.001	48.278	0.038	0.038	0.000	0.000	0.000	0.000
177	B	202	GLU	-1	-0.953	-0.981	51.681	5.692	5.692	0.000	0.000	0.000	0.000
178	B	203	ARG	1	0.872	0.939	54.148	-5.800	-5.800	0.000	0.000	0.000	0.000
179	B	204	ARG	1	0.948	0.972	46.334	-6.639	-6.639	0.000	0.000	0.000	0.000
180	B	205	LYS	1	1.047	1.037	50.345	-5.987	-5.987	0.000	0.000	0.000	0.000
181	B	206	LYS	1	0.872	0.931	51.315	-5.354	-5.354	0.000	0.000	0.000	0.000
182	B	207	ASP	-1	-0.947	-0.955	51.364	5.885	5.885	0.000	0.000	0.000	0.000
183	B	208	LEU	0	-0.021	-0.005	47.568	0.107	0.107	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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