FMO DATABASE

FMODB ID: 2NL1R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1941729.670587
FMO2-HF: Nuclear repulsion	1871667.933536
FMO2-HF: Total energy	-70061.737052
FMO2-MP2: Total energy	-70269.833846

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.
-142.661	-133.693	27.772	-15.171	-21.569	-0.168

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 : 0.891 / q_NPA : 0.959

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	0.037	0.035	3.113	-4.374	-0.133	0.004	-2.079	-2.167	0.001
4	A	11	GLU	-1	-0.891	-0.948	5.245	-18.572	-18.536	-0.001	-0.002	-0.033	0.000
5	A	12	LYS	1	0.876	0.933	9.025	21.313	21.313	0.000	0.000	0.000	0.000
6	A	13	GLY	0	-0.016	0.009	8.867	-2.452	-2.452	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.006	-0.014	9.849	1.642	1.642	0.000	0.000	0.000	0.000
8	A	15	VAL	0	0.018	0.010	12.303	-0.348	-0.348	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.014	0.002	12.565	0.785	0.785	0.000	0.000	0.000	0.000
10	A	17	TRP	0	0.022	0.002	15.593	0.252	0.252	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.005	-0.007	17.055	0.557	0.557	0.000	0.000	0.000	0.000
12	A	19	THR	0	-0.004	0.004	20.617	0.707	0.707	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.061	0.010	24.373	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.010	0.022	26.953	0.041	0.041	0.000	0.000	0.000	0.000
15	A	22	PRO	0	0.009	0.006	28.426	-0.428	-0.428	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.053	0.017	28.503	0.280	0.280	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.036	-0.017	26.091	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.050	0.023	24.491	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.822	0.912	21.722	11.796	11.796	0.000	0.000	0.000	0.000
20	A	27	THR	0	0.107	0.035	20.065	-0.769	-0.769	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.008	0.021	19.372	-0.690	-0.690	0.000	0.000	0.000	0.000
22	A	29	ILE	0	0.007	0.001	17.145	-0.880	-0.880	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.020	0.007	15.710	-1.259	-1.259	0.000	0.000	0.000	0.000
24	A	31	THR	0	0.013	0.000	14.383	-1.477	-1.477	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.842	0.910	14.260	15.796	15.796	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.021	0.017	10.331	-1.415	-1.415	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.027	-0.001	10.060	-3.077	-3.077	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.843	-0.893	9.586	-27.356	-27.356	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.022	-0.011	8.923	-2.175	-2.175	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.019	0.006	5.356	-4.998	-4.998	0.000	0.000	0.000	0.000
31	A	38	GLN	0	0.007	0.011	4.700	-9.736	-9.655	-0.001	-0.004	-0.076	0.000
32	A	39	LYS	1	0.829	0.908	6.086	20.666	20.666	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.800	-0.868	2.279	-86.500	-83.982	1.400	-1.740	-2.178	-0.016
34	A	41	GLY	0	-0.026	-0.020	1.851	-42.317	-43.087	11.702	-5.581	-5.350	-0.076
35	A	42	TYR	0	-0.017	-0.012	2.346	-25.465	-23.204	14.659	-5.764	-11.157	-0.077
36	A	43	ARG	1	0.965	0.987	3.621	42.651	43.157	0.010	0.007	-0.523	0.000
37	A	44	VAL	0	-0.036	-0.026	5.969	0.028	0.028	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.877	-0.933	9.194	-20.033	-20.033	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.022	-0.009	12.855	-0.122	-0.122	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.001	0.008	15.783	0.982	0.982	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.823	-0.933	18.962	-14.366	-14.366	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.001	-0.020	22.076	0.320	0.320	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.814	-0.879	25.298	-10.924	-10.924	0.000	0.000	0.000	0.000
44	A	51	TRP	0	0.033	0.021	20.385	0.285	0.285	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.010	-0.001	23.828	0.351	0.351	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.765	0.855	25.278	11.164	11.164	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.003	0.006	26.731	0.281	0.281	0.000	0.000	0.000	0.000
48	A	55	THR	0	0.006	-0.004	23.221	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	56	VAL	0	-0.027	-0.008	22.931	0.315	0.315	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.102	-0.093	26.087	0.267	0.267	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.922	-0.951	29.013	-9.776	-9.776	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.006	0.023	30.846	0.200	0.200	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.084	-0.026	33.010	0.216	0.216	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.033	0.018	34.930	0.049	0.049	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.006	-0.022	33.892	-0.282	-0.282	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.008	-0.015	37.131	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	64	ARG	1	1.001	1.003	36.627	8.326	8.326	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.833	-0.913	35.773	-8.312	-8.312	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.900	-0.932	34.615	-8.969	-8.969	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.884	0.928	32.349	8.831	8.831	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.001	0.006	30.922	-0.447	-0.447	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.935	0.976	30.554	8.323	8.323	0.000	0.000	0.000	0.000
63	A	70	HIS	0	0.027	0.048	26.094	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.017	0.003	26.307	-0.469	-0.469	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.979	0.989	25.676	9.715	9.715	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.902	0.942	25.479	10.513	10.513	0.000	0.000	0.000	0.000
67	A	74	ILE	0	-0.021	-0.008	21.417	-0.441	-0.441	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.020	0.010	21.192	-0.733	-0.733	0.000	0.000	0.000	0.000
69	A	76	TRP	0	0.001	-0.003	21.074	-0.576	-0.576	0.000	0.000	0.000	0.000
70	A	77	ILE	0	-0.013	0.010	18.473	-0.417	-0.417	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.023	0.001	16.890	-0.856	-0.856	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.738	0.850	16.152	12.283	12.283	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.039	-0.027	16.697	-0.567	-0.567	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.024	0.020	13.151	-0.619	-0.619	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.053	0.032	12.118	-1.416	-1.416	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.851	0.929	12.295	13.731	13.731	0.000	0.000	0.000	0.000
77	A	84	ASN	0	-0.112	-0.071	12.112	0.569	0.569	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.065	0.043	8.245	-0.882	-0.882	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.082	-0.029	7.143	-4.102	-4.102	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.011	0.007	5.639	2.122	2.122	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.007	-0.012	9.570	0.508	0.508	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.002	0.008	10.785	0.896	0.896	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.029	-0.010	14.664	0.995	0.995	0.000	0.000	0.000	0.000
84	A	91	SER	0	-0.013	0.000	18.459	0.354	0.354	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.072	0.019	21.050	0.622	0.622	0.000	0.000	0.000	0.000
86	A	93	VAL	0	-0.032	0.003	24.623	0.038	0.038	0.000	0.000	0.000	0.000
87	A	94	SER	0	0.018	-0.009	26.485	0.004	0.004	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.046	0.020	28.721	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.059	-0.056	31.296	0.097	0.097	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.894	0.930	30.298	9.091	9.091	0.000	0.000	0.000	0.000
91	A	98	GLN	0	0.014	0.008	30.301	-0.293	-0.293	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.007	0.000	30.475	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	100	ARG	1	0.813	0.891	25.569	11.078	11.078	0.000	0.000	0.000	0.000
94	A	101	ASN	0	0.002	0.001	26.085	-0.670	-0.670	0.000	0.000	0.000	0.000
95	A	102	MET	0	-0.097	-0.036	27.387	-0.203	-0.203	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.003	-0.002	22.639	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.800	0.886	21.758	13.437	13.437	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.946	0.974	22.964	10.259	10.259	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.028	0.000	22.745	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.009	-0.007	17.941	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.802	-0.916	19.838	-14.150	-14.150	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.874	-0.885	21.466	-11.926	-11.926	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.856	-0.908	18.285	-14.440	-14.440	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.011	0.002	18.902	-0.458	-0.458	0.000	0.000	0.000	0.000
105	A	112	ILE	0	-0.086	-0.033	14.336	-0.946	-0.946	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.034	0.016	13.708	0.888	0.888	0.000	0.000	0.000	0.000
107	A	114	PHE	0	0.016	0.000	15.863	-0.617	-0.617	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.008	-0.009	13.888	0.771	0.771	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.817	-0.900	17.962	-12.781	-12.781	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.001	0.000	16.914	0.215	0.215	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.019	-0.001	20.614	0.437	0.437	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.018	0.001	21.538	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.832	0.897	24.149	10.923	10.923	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.020	0.003	27.580	-0.106	-0.106	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.016	0.001	30.307	0.168	0.168	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.029	-0.009	33.909	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.868	-0.934	35.848	-7.922	-7.922	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.795	-0.873	32.662	-9.412	-9.412	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.053	-0.034	30.869	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.034	-0.013	33.516	0.005	0.005	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.822	0.902	36.614	8.597	8.597	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.801	0.897	28.398	10.718	10.718	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.864	-0.926	33.328	-9.452	-9.452	0.000	0.000	0.000	0.000
124	A	131	PRO	0	0.052	0.028	35.443	0.121	0.121	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.946	0.965	37.272	8.602	8.602	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.008	0.005	35.593	0.126	0.126	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.013	0.002	36.593	0.049	0.049	0.000	0.000	0.000	0.000
128	A	135	TYR	0	0.027	0.000	38.819	0.115	0.115	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.934	0.978	36.798	8.784	8.784	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.872	0.923	33.503	9.473	9.473	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.031	0.012	39.297	0.099	0.099	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.034	-0.011	42.721	0.143	0.143	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.794	0.888	38.422	8.440	8.440	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.040	0.019	42.783	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.871	-0.888	36.294	-8.963	-8.963	0.000	0.000	0.000	0.000
136	A	143	LEU	0	0.066	0.029	38.076	-0.299	-0.299	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.903	-0.950	38.922	-7.846	-7.846	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.048	-0.034	34.491	-0.223	-0.223	0.000	0.000	0.000	0.000
139	A	146	PHE	0	0.038	0.019	33.786	-0.341	-0.341	0.000	0.000	0.000	0.000
140	A	147	THR	0	0.018	-0.018	33.316	0.100	0.100	0.000	0.000	0.000	0.000
141	A	148	GLY	0	-0.070	-0.024	35.177	0.043	0.043	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.021	-0.010	35.866	0.101	0.101	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.008	-0.020	38.313	0.090	0.090	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.865	-0.892	35.954	-8.586	-8.586	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.017	0.017	35.934	-0.285	-0.285	0.000	0.000	0.000	0.000
146	A	153	TYR	0	-0.034	-0.030	27.276	-0.096	-0.096	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.844	-0.915	32.891	-9.053	-9.053	0.000	0.000	0.000	0.000
148	A	155	PRO	0	0.004	-0.007	30.069	-0.368	-0.368	0.000	0.000	0.000	0.000
149	A	156	PRO	0	-0.022	-0.014	25.790	0.227	0.227	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.795	-0.874	28.631	-9.516	-9.516	0.000	0.000	0.000	0.000
151	A	158	ASN	0	-0.058	-0.043	27.256	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	159	PRO	0	-0.024	0.013	23.500	-0.322	-0.322	0.000	0.000	0.000	0.000
153	A	160	GLN	0	0.062	0.039	19.117	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.015	0.011	17.375	-0.422	-0.422	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.012	-0.004	21.158	0.259	0.259	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.021	-0.011	18.413	-0.215	-0.215	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.717	-0.844	22.842	-10.657	-10.657	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.029	-0.029	24.151	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.845	-0.924	26.434	-9.853	-9.853	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.032	-0.012	28.372	0.330	0.330	0.000	0.000	0.000	0.000
161	A	168	ASN	0	-0.053	-0.019	24.131	0.163	0.163	0.000	0.000	0.000	0.000
162	A	169	THR	0	0.025	0.005	23.080	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	170	ILE	0	0.016	-0.006	19.695	-0.442	-0.442	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.788	-0.873	18.753	-15.553	-15.553	0.000	0.000	0.000	0.000
165	A	172	HIS	0	0.003	0.005	18.284	-0.883	-0.883	0.000	0.000	0.000	0.000
166	A	173	ASN	0	0.018	-0.011	18.939	-0.752	-0.752	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.006	-0.003	14.068	-0.566	-0.566	0.000	0.000	0.000	0.000
168	A	175	SER	0	0.004	0.009	14.281	-2.035	-2.035	0.000	0.000	0.000	0.000
169	A	176	TYR	0	0.010	0.009	14.657	-0.995	-0.995	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.006	-0.015	13.749	-0.270	-0.270	0.000	0.000	0.000	0.000
171	A	178	TYR	0	-0.012	-0.028	6.456	1.458	1.458	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.011	-0.003	10.565	-2.297	-2.297	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.022	0.006	12.513	-0.441	-0.441	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.009	-0.012	8.244	-0.359	-0.359	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.829	0.893	3.891	59.599	59.694	-0.001	-0.008	-0.085	0.000
176	A	183	ALA	0	-0.030	-0.001	8.807	-0.591	-0.591	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.040	-0.020	11.630	1.025	1.025	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.076	-0.030	5.393	-0.064	-0.064	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.996	-0.985	6.866	-30.985	-30.985	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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