FMO DATABASE

FMODB ID: 6YGQZ

Calculation Name: 2YVU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YVU

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YCR6

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1946500.648503
FMO2-HF: Nuclear repulsion	1876438.416957
FMO2-HF: Total energy	-70062.231546
FMO2-MP2: Total energy	-70270.292753

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:8:LYS)

Summations of interaction energy for fragment #1(A:8:LYS)

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.
-163.989	-162.13	42.61	-19.498	-24.973	-0.215

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.943

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	10	ILE	0	0.042	0.030	3.158	-6.224	-2.239	0.096	-2.034	-2.047	-0.001
4	A	11	GLU	-1	-0.848	-0.917	5.288	-18.762	-18.732	-0.001	-0.001	-0.028	0.000
5	A	12	LYS	1	0.825	0.911	8.910	22.811	22.811	0.000	0.000	0.000	0.000
6	A	13	GLY	0	0.009	0.022	8.788	-3.169	-3.169	0.000	0.000	0.000	0.000
7	A	14	ILE	0	-0.007	-0.011	9.729	1.923	1.923	0.000	0.000	0.000	0.000
8	A	15	VAL	0	0.008	0.005	12.280	-0.287	-0.287	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.005	0.002	12.064	0.622	0.622	0.000	0.000	0.000	0.000
10	A	17	TRP	0	0.010	-0.006	15.272	0.271	0.271	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.002	0.004	16.663	0.624	0.624	0.000	0.000	0.000	0.000
12	A	19	THR	0	0.002	-0.003	20.243	0.780	0.780	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.061	0.024	23.989	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.015	0.028	26.809	0.029	0.029	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.003	-0.007	27.947	-0.493	-0.493	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.040	0.015	28.440	0.221	0.221	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.053	-0.023	25.865	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.071	0.032	24.024	-0.182	-0.182	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.800	0.901	21.117	11.905	11.905	0.000	0.000	0.000	0.000
20	A	27	THR	0	0.132	0.058	19.612	-0.817	-0.817	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.004	0.025	19.010	-0.660	-0.660	0.000	0.000	0.000	0.000
22	A	29	ILE	0	0.005	-0.002	16.715	-0.815	-0.815	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.026	0.008	15.207	-1.307	-1.307	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.002	-0.009	14.054	-1.544	-1.544	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.834	0.892	13.988	15.876	15.876	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.027	0.023	10.034	-1.230	-1.230	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.033	0.009	9.749	-3.432	-3.432	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.831	-0.894	9.299	-27.469	-27.469	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.002	0.002	8.695	-2.100	-2.100	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.012	0.002	5.218	-5.441	-5.441	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.033	-0.020	4.480	-10.655	-10.554	-0.001	-0.010	-0.090	0.000
32	A	39	LYS	1	0.812	0.897	6.355	23.050	23.050	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.797	-0.856	1.861	-105.700	-107.509	10.840	-4.743	-4.289	-0.053
34	A	41	GLY	0	0.037	0.021	1.759	-44.985	-47.291	13.830	-6.177	-5.347	-0.080
35	A	42	TYR	0	-0.013	-0.011	2.094	-27.951	-26.863	17.831	-6.583	-12.336	-0.081
36	A	43	ARG	1	0.915	0.962	3.419	46.338	46.918	0.015	0.110	-0.706	0.000
37	A	44	VAL	0	-0.028	-0.014	5.763	0.046	0.046	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.877	-0.937	8.921	-20.321	-20.321	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.039	-0.022	12.587	-0.347	-0.347	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.010	0.022	15.588	1.073	1.073	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.822	-0.927	18.926	-14.382	-14.382	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.001	-0.016	21.941	0.360	0.360	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.832	-0.887	25.191	-10.877	-10.877	0.000	0.000	0.000	0.000
44	A	51	TRP	0	0.055	0.020	20.049	0.327	0.327	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.019	-0.001	23.826	0.277	0.277	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.775	0.858	25.446	11.136	11.136	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.018	0.014	26.182	0.344	0.344	0.000	0.000	0.000	0.000
48	A	55	THR	0	0.010	-0.013	22.799	-0.297	-0.297	0.000	0.000	0.000	0.000
49	A	56	VAL	0	-0.045	-0.013	22.879	0.406	0.406	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.051	-0.064	26.070	0.218	0.218	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.930	-0.937	29.144	-9.846	-9.846	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.004	0.009	30.998	0.237	0.237	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.064	-0.016	32.551	0.219	0.219	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.030	0.010	34.462	0.096	0.096	0.000	0.000	0.000	0.000
55	A	62	PHE	0	-0.018	-0.029	33.866	-0.272	-0.272	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.012	-0.010	36.778	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.983	1.004	35.852	8.493	8.493	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.815	-0.911	35.204	-8.472	-8.472	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.864	-0.910	34.691	-9.136	-9.136	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.867	0.920	31.946	8.813	8.813	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.015	-0.005	30.654	-0.447	-0.447	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.906	0.963	30.610	8.413	8.413	0.000	0.000	0.000	0.000
63	A	70	HIS	0	0.016	0.044	25.865	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.004	-0.010	25.897	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.988	0.990	25.659	9.706	9.706	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.879	0.923	25.626	10.589	10.589	0.000	0.000	0.000	0.000
67	A	74	ILE	0	-0.011	-0.001	21.361	-0.446	-0.446	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.002	0.006	21.234	-0.739	-0.739	0.000	0.000	0.000	0.000
69	A	76	TRP	0	0.021	0.006	21.010	-0.656	-0.656	0.000	0.000	0.000	0.000
70	A	77	ILE	0	-0.002	0.010	18.460	-0.422	-0.422	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.024	0.003	16.802	-0.857	-0.857	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.716	0.833	16.092	12.257	12.257	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.031	-0.025	16.825	-0.535	-0.535	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.005	0.014	13.254	-0.526	-0.526	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.050	0.023	11.975	-1.304	-1.304	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.848	0.907	12.228	13.904	13.904	0.000	0.000	0.000	0.000
77	A	84	ASN	0	-0.080	-0.045	11.995	0.690	0.690	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.047	0.034	8.079	-0.959	-0.959	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.074	-0.034	7.135	-4.328	-4.328	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.021	0.002	5.311	2.277	2.277	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.002	-0.001	9.587	0.470	0.470	0.000	0.000	0.000	0.000
82	A	89	ILE	0	0.004	0.010	10.647	1.340	1.340	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.037	-0.007	14.356	1.023	1.023	0.000	0.000	0.000	0.000
84	A	91	SER	0	-0.027	-0.030	18.192	0.303	0.303	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.084	0.025	20.688	0.683	0.683	0.000	0.000	0.000	0.000
86	A	93	VAL	0	-0.021	0.001	24.455	0.057	0.057	0.000	0.000	0.000	0.000
87	A	94	SER	0	0.010	0.003	25.953	0.083	0.083	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.034	0.019	28.210	-0.268	-0.268	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.032	-0.056	30.896	0.027	0.027	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.865	0.917	29.700	9.301	9.301	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.010	-0.004	29.962	-0.253	-0.253	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.003	-0.001	30.070	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	100	ARG	1	0.777	0.880	24.964	11.313	11.313	0.000	0.000	0.000	0.000
94	A	101	ASN	0	0.057	0.017	25.718	-0.740	-0.740	0.000	0.000	0.000	0.000
95	A	102	MET	0	-0.113	-0.040	27.650	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.005	-0.010	22.450	-0.108	-0.108	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.781	0.873	21.392	13.610	13.610	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.953	0.979	22.698	10.421	10.421	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.028	0.001	22.768	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.013	0.004	17.700	-0.243	-0.243	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.806	-0.914	19.750	-14.193	-14.193	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.895	-0.913	21.280	-11.984	-11.984	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.836	-0.889	18.524	-14.320	-14.320	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.018	0.008	18.668	-0.599	-0.599	0.000	0.000	0.000	0.000
105	A	112	ILE	0	-0.074	-0.018	14.232	-0.874	-0.874	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.030	0.005	13.733	0.938	0.938	0.000	0.000	0.000	0.000
107	A	114	PHE	0	0.017	0.011	15.623	-0.842	-0.842	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.004	-0.010	13.460	0.801	0.801	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.794	-0.881	17.538	-12.985	-12.985	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.008	-0.010	16.672	0.151	0.151	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.012	-0.003	20.337	0.418	0.418	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.002	0.000	21.051	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.844	0.906	23.676	11.095	11.095	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.007	0.011	27.196	-0.157	-0.157	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.014	-0.021	29.925	0.138	0.138	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.000	-0.023	33.634	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.855	-0.915	35.765	-8.031	-8.031	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.773	-0.855	32.147	-9.574	-9.574	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.041	-0.032	30.642	-0.083	-0.083	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.038	-0.013	33.234	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.798	0.879	36.128	8.775	8.775	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.774	0.858	28.193	10.860	10.860	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.842	-0.917	33.232	-9.443	-9.443	0.000	0.000	0.000	0.000
124	A	131	PRO	0	0.061	0.026	35.268	0.102	0.102	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.933	0.977	37.137	8.705	8.705	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.006	-0.004	35.322	0.130	0.130	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.007	0.007	36.344	0.084	0.084	0.000	0.000	0.000	0.000
128	A	135	TYR	0	0.027	0.004	38.517	0.128	0.128	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.926	0.969	35.992	8.972	8.972	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.825	0.885	33.369	9.572	9.572	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.009	0.006	39.150	0.103	0.103	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.023	-0.011	42.574	0.145	0.145	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.813	0.900	38.387	8.465	8.465	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.027	0.023	42.612	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.844	-0.886	35.833	-9.080	-9.080	0.000	0.000	0.000	0.000
136	A	143	LEU	0	0.060	0.040	37.873	-0.297	-0.297	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.846	-0.927	38.476	-7.976	-7.976	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.083	-0.051	33.352	-0.399	-0.399	0.000	0.000	0.000	0.000
139	A	146	PHE	0	0.018	0.012	33.603	-0.356	-0.356	0.000	0.000	0.000	0.000
140	A	147	THR	0	0.007	-0.017	32.204	0.124	0.124	0.000	0.000	0.000	0.000
141	A	148	GLY	0	-0.034	-0.013	34.593	0.078	0.078	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.017	-0.008	35.594	0.135	0.135	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.009	-0.021	37.640	0.119	0.119	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.864	-0.882	35.408	-8.718	-8.718	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.014	0.006	35.224	-0.318	-0.318	0.000	0.000	0.000	0.000
146	A	153	TYR	0	-0.027	-0.031	26.887	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.831	-0.908	32.335	-9.158	-9.158	0.000	0.000	0.000	0.000
148	A	155	PRO	0	0.013	-0.007	29.653	-0.392	-0.392	0.000	0.000	0.000	0.000
149	A	156	PRO	0	-0.017	-0.012	25.414	0.243	0.243	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.781	-0.868	28.164	-9.704	-9.704	0.000	0.000	0.000	0.000
151	A	158	ASN	0	-0.057	-0.043	26.502	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	159	PRO	0	-0.040	0.008	22.952	-0.336	-0.336	0.000	0.000	0.000	0.000
153	A	160	GLN	0	0.067	0.038	18.418	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.002	0.012	16.882	-0.569	-0.569	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.010	-0.006	20.448	0.409	0.409	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.031	-0.010	17.970	-0.203	-0.203	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.724	-0.852	22.427	-10.860	-10.860	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.010	-0.011	23.923	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.813	-0.874	26.379	-9.894	-9.894	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.029	-0.005	28.429	0.402	0.402	0.000	0.000	0.000	0.000
161	A	168	ASN	0	-0.034	-0.016	23.984	0.313	0.313	0.000	0.000	0.000	0.000
162	A	169	THR	0	0.008	-0.012	22.822	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	170	ILE	0	0.011	-0.006	19.331	-0.478	-0.478	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.779	-0.858	18.444	-15.761	-15.761	0.000	0.000	0.000	0.000
165	A	172	HIS	0	0.002	0.004	17.873	-0.911	-0.911	0.000	0.000	0.000	0.000
166	A	173	ASN	0	0.009	-0.011	18.345	-0.936	-0.936	0.000	0.000	0.000	0.000
167	A	174	VAL	0	0.011	0.006	13.859	-0.520	-0.520	0.000	0.000	0.000	0.000
168	A	175	SER	0	0.012	0.018	13.800	-2.158	-2.158	0.000	0.000	0.000	0.000
169	A	176	TYR	0	0.006	0.012	13.964	-1.258	-1.258	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.014	-0.008	13.360	-0.346	-0.346	0.000	0.000	0.000	0.000
171	A	178	TYR	0	-0.024	-0.026	5.622	1.918	1.918	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.024	-0.018	10.178	-2.309	-2.309	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.031	-0.003	11.971	-0.579	-0.579	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.009	-0.017	8.076	-0.133	-0.133	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.841	0.888	3.548	62.958	63.148	0.000	-0.060	-0.130	0.000
176	A	183	ALA	0	-0.022	0.004	8.443	-0.909	-0.909	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.046	-0.017	11.493	0.973	0.973	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.046	-0.010	5.150	0.324	0.324	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-1.016	-1.002	6.268	-35.244	-35.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)