FMO DATABASE

FMODB ID: 76MRK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1941540.215326
FMO2-HF: Nuclear repulsion	1871479.534819
FMO2-HF: Total energy	-70060.680507
FMO2-MP2: Total energy	-70268.822986

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.
-103.243	-93.037	15.777	-9.945	-16.037	-0.106

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 : 0.936 / q_NPA : 0.972

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	0.020	0.031	2.594	-4.306	-0.779	0.242	-1.400	-2.369	-0.003
4	A	11	GLU	-1	-0.914	-0.953	4.747	-19.311	-19.266	-0.001	-0.006	-0.038	0.000
5	A	12	LYS	1	0.896	0.939	8.529	21.843	21.843	0.000	0.000	0.000	0.000
6	A	13	GLY	0	-0.009	0.013	8.655	-2.588	-2.588	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.013	-0.007	9.534	1.685	1.685	0.000	0.000	0.000	0.000
8	A	15	VAL	0	0.010	0.008	12.211	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.015	-0.001	13.007	0.728	0.728	0.000	0.000	0.000	0.000
10	A	17	TRP	0	0.016	-0.003	15.776	0.268	0.268	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.008	-0.012	18.084	0.540	0.540	0.000	0.000	0.000	0.000
12	A	19	THR	0	-0.015	0.004	21.193	0.671	0.671	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.066	0.017	24.925	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.002	0.014	27.596	0.052	0.052	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.002	-0.003	29.115	-0.468	-0.468	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.062	0.025	29.251	0.259	0.259	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.022	-0.018	27.022	-0.173	-0.173	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.050	0.021	25.144	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.899	0.960	22.409	11.636	11.636	0.000	0.000	0.000	0.000
20	A	27	THR	0	0.098	0.030	20.774	-0.697	-0.697	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.009	0.015	20.119	-0.599	-0.599	0.000	0.000	0.000	0.000
22	A	29	ILE	0	0.004	0.003	17.678	-0.793	-0.793	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.020	0.000	16.438	-1.149	-1.149	0.000	0.000	0.000	0.000
24	A	31	THR	0	0.023	0.016	15.133	-1.375	-1.375	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.884	0.949	14.994	15.201	15.201	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.023	0.018	10.927	-1.146	-1.146	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.021	-0.004	10.751	-2.672	-2.672	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.871	-0.936	10.349	-25.462	-25.462	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.051	-0.026	9.456	-1.792	-1.792	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.023	0.011	6.009	-3.899	-3.899	0.000	0.000	0.000	0.000
31	A	38	GLN	0	0.018	0.013	5.433	-7.174	-7.174	0.000	0.000	0.000	0.000
32	A	39	LYS	1	0.891	0.965	6.699	19.752	19.752	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.779	-0.801	3.344	-55.926	-55.530	0.011	-0.087	-0.320	-0.001
34	A	41	GLY	0	-0.051	-0.038	2.866	-25.778	-22.201	0.444	-2.028	-1.993	-0.020
35	A	42	TYR	0	-0.020	-0.018	2.252	-28.919	-26.661	15.068	-6.543	-10.782	-0.082
36	A	43	ARG	1	0.983	0.993	3.557	39.540	39.853	0.014	0.126	-0.452	0.000
37	A	44	VAL	0	-0.027	-0.018	5.851	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.892	-0.945	9.104	-19.838	-19.838	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.018	-0.002	12.756	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	47	LEU	0	-0.001	0.006	15.780	0.936	0.936	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.828	-0.936	18.882	-14.271	-14.271	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.012	-0.026	22.157	0.307	0.307	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.936	-0.963	25.328	-11.036	-11.036	0.000	0.000	0.000	0.000
44	A	51	TRP	0	0.045	0.020	20.657	0.295	0.295	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.006	-0.009	23.854	0.333	0.333	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.882	0.940	25.174	10.825	10.825	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.010	0.015	26.743	0.286	0.286	0.000	0.000	0.000	0.000
48	A	55	THR	0	0.020	0.021	23.480	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	56	VAL	0	-0.027	-0.017	22.909	0.301	0.301	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.082	-0.090	26.145	0.204	0.204	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.948	-0.952	28.919	-9.568	-9.568	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.005	0.024	30.943	0.195	0.195	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.066	-0.022	32.787	0.198	0.198	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.034	0.035	34.845	0.051	0.051	0.000	0.000	0.000	0.000
55	A	62	PHE	0	-0.005	-0.030	34.160	-0.315	-0.315	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.071	0.041	37.016	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	64	ARG	1	1.005	1.002	35.989	8.309	8.309	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.892	-0.965	35.592	-8.235	-8.235	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.965	-0.968	34.741	-8.809	-8.809	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.948	0.966	32.183	8.963	8.963	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.020	0.014	30.730	-0.448	-0.448	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.946	0.976	30.375	8.388	8.388	0.000	0.000	0.000	0.000
63	A	70	HIS	0	0.037	0.043	26.401	-0.226	-0.226	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.024	0.008	26.153	-0.459	-0.459	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.981	0.989	25.499	9.759	9.759	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.884	0.938	25.408	10.483	10.483	0.000	0.000	0.000	0.000
67	A	74	ILE	0	-0.012	-0.004	21.301	-0.432	-0.432	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.019	0.007	21.165	-0.729	-0.729	0.000	0.000	0.000	0.000
69	A	76	TRP	0	-0.003	-0.004	20.845	-0.578	-0.578	0.000	0.000	0.000	0.000
70	A	77	ILE	0	-0.017	0.010	18.305	-0.440	-0.440	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.021	0.003	16.867	-0.851	-0.851	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.795	0.911	15.953	12.508	12.508	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.026	-0.024	16.190	-0.625	-0.625	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.020	0.018	13.038	-0.652	-0.652	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.063	0.037	11.736	-1.514	-1.514	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.836	0.930	11.519	13.851	13.851	0.000	0.000	0.000	0.000
77	A	84	ASN	0	-0.108	-0.075	11.550	0.511	0.511	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.067	0.042	7.541	-0.902	-0.902	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.077	-0.026	6.755	-4.186	-4.186	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.009	0.008	5.641	2.115	2.115	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.001	-0.013	9.391	0.687	0.687	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.004	0.009	11.354	0.816	0.816	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.029	-0.011	14.801	0.968	0.968	0.000	0.000	0.000	0.000
84	A	91	SER	0	-0.008	0.009	18.531	0.341	0.341	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.039	0.004	20.868	0.607	0.607	0.000	0.000	0.000	0.000
86	A	93	VAL	0	-0.053	-0.008	24.811	0.048	0.048	0.000	0.000	0.000	0.000
87	A	94	SER	0	0.010	-0.013	26.305	0.087	0.087	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.047	0.018	28.846	-0.243	-0.243	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.049	-0.065	31.599	0.055	0.055	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.947	0.980	30.405	8.984	8.984	0.000	0.000	0.000	0.000
91	A	98	GLN	0	0.016	0.013	30.210	-0.240	-0.240	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.006	-0.008	30.263	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	100	ARG	1	0.833	0.890	25.780	11.009	11.009	0.000	0.000	0.000	0.000
94	A	101	ASN	0	0.015	0.006	25.966	-0.716	-0.716	0.000	0.000	0.000	0.000
95	A	102	MET	0	-0.097	-0.039	27.286	-0.231	-0.231	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.019	0.006	22.471	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.814	0.902	21.575	13.486	13.486	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.930	0.967	22.877	10.240	10.240	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.017	0.005	22.302	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.008	-0.007	17.784	-0.195	-0.195	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.833	-0.934	19.461	-14.227	-14.227	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.908	-0.929	21.241	-11.932	-11.932	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.908	-0.941	17.214	-15.018	-15.018	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.016	0.000	18.211	-0.502	-0.502	0.000	0.000	0.000	0.000
105	A	112	ILE	0	-0.091	-0.034	14.087	-1.003	-1.003	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.038	0.017	13.503	0.998	0.998	0.000	0.000	0.000	0.000
107	A	114	PHE	0	0.028	0.003	15.793	-0.572	-0.572	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.007	-0.010	14.187	0.792	0.792	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.836	-0.917	18.165	-12.715	-12.715	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.001	0.004	17.568	0.185	0.185	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.005	-0.011	21.135	0.482	0.482	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.014	0.002	22.169	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.938	0.967	24.725	10.721	10.721	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.026	0.009	28.124	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	122	SER	0	0.004	0.020	30.883	0.146	0.146	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.048	-0.004	34.524	-0.121	-0.121	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.915	-0.964	36.478	-7.765	-7.765	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.840	-0.899	33.157	-9.210	-9.210	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.046	-0.031	31.544	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.039	-0.016	34.171	0.008	0.008	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.894	0.930	37.502	8.438	8.438	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.802	0.919	28.756	10.605	10.605	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.876	-0.937	34.040	-9.298	-9.298	0.000	0.000	0.000	0.000
124	A	131	PRO	0	0.050	0.030	36.135	0.116	0.116	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.960	0.971	37.978	8.412	8.412	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.002	0.004	36.337	0.117	0.117	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.013	0.002	37.338	0.033	0.033	0.000	0.000	0.000	0.000
128	A	135	TYR	0	0.019	-0.004	39.559	0.107	0.107	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.923	0.973	37.995	8.543	8.543	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.958	0.972	33.867	9.352	9.352	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.035	0.022	39.940	0.091	0.091	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.038	-0.016	43.381	0.139	0.139	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.785	0.904	38.596	8.300	8.300	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.024	0.010	43.032	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.909	-0.932	37.941	-8.584	-8.584	0.000	0.000	0.000	0.000
136	A	143	LEU	0	0.071	0.016	38.488	-0.262	-0.262	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.894	-0.943	39.207	-7.823	-7.823	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.044	-0.025	34.511	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.035	-0.026	34.265	-0.373	-0.373	0.000	0.000	0.000	0.000
140	A	147	THR	0	0.073	-0.011	33.925	0.078	0.078	0.000	0.000	0.000	0.000
141	A	148	GLY	0	-0.127	-0.033	35.848	0.034	0.034	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.020	-0.009	36.544	0.093	0.093	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.014	-0.010	38.304	0.078	0.078	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.848	-0.875	36.332	-8.443	-8.443	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.013	0.023	36.353	-0.278	-0.278	0.000	0.000	0.000	0.000
146	A	153	TYR	0	-0.027	-0.029	27.941	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.861	-0.935	33.319	-8.914	-8.914	0.000	0.000	0.000	0.000
148	A	155	PRO	0	-0.004	-0.008	30.616	-0.370	-0.370	0.000	0.000	0.000	0.000
149	A	156	PRO	0	-0.031	-0.019	26.360	0.212	0.212	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.843	-0.914	29.119	-9.476	-9.476	0.000	0.000	0.000	0.000
151	A	158	ASN	0	-0.052	-0.037	27.417	-0.206	-0.206	0.000	0.000	0.000	0.000
152	A	159	PRO	0	-0.031	0.009	23.991	-0.338	-0.338	0.000	0.000	0.000	0.000
153	A	160	GLN	0	0.088	0.055	19.443	-0.205	-0.205	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.009	0.007	17.593	-0.405	-0.405	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.006	0.002	21.527	0.277	0.277	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.026	-0.013	18.945	-0.207	-0.207	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.787	-0.892	23.308	-10.539	-10.539	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.057	-0.044	24.718	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.886	-0.956	26.958	-9.491	-9.491	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.032	-0.008	28.739	0.319	0.319	0.000	0.000	0.000	0.000
161	A	168	ASN	0	-0.051	-0.019	24.465	0.047	0.047	0.000	0.000	0.000	0.000
162	A	169	THR	0	0.058	0.034	23.690	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	170	ILE	0	0.019	-0.008	20.192	-0.422	-0.422	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.872	-0.943	19.251	-14.936	-14.936	0.000	0.000	0.000	0.000
165	A	172	HIS	0	0.010	0.017	18.660	-0.863	-0.863	0.000	0.000	0.000	0.000
166	A	173	ASN	0	0.018	-0.016	19.284	-0.730	-0.730	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.018	-0.008	14.607	-0.544	-0.544	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.004	0.002	14.612	-1.874	-1.874	0.000	0.000	0.000	0.000
169	A	176	TYR	0	0.014	0.007	14.923	-0.988	-0.988	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.005	-0.020	14.596	-0.305	-0.305	0.000	0.000	0.000	0.000
171	A	178	TYR	0	-0.077	-0.112	7.119	-0.179	-0.179	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.003	0.004	10.827	-2.325	-2.325	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.020	0.007	12.660	-0.552	-0.552	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.004	-0.010	8.575	-0.403	-0.403	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.815	0.889	3.948	57.502	57.592	-0.001	-0.007	-0.083	0.000
176	A	183	ALA	0	-0.023	0.000	8.898	-1.011	-1.011	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.045	-0.022	11.661	0.913	0.913	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.083	-0.034	5.529	0.050	0.050	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.972	-0.973	6.201	-33.630	-33.630	0.000	0.000	0.000	0.000

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