FMO DATABASE

FMODB ID: 5JGMZ

Calculation Name: 5VO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VO5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VKJ9

Base Structure: X-ray

Registration Date: 2023-09-23

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	-1579316.483832
FMO2-HF: Nuclear repulsion	1507908.811691
FMO2-HF: Total energy	-71407.672141
FMO2-MP2: Total energy	-71614.0646

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-23.638	-14.498	4.9	-6.333	-7.706	0.005

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.021

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	5	LEU	0	-0.029	-0.001	2.787	-2.720	1.096	0.086	-2.036	-1.867	0.007
4	A	6	GLU	-1	-0.852	-0.929	2.411	-13.372	-8.743	4.808	-4.184	-5.254	-0.003
5	A	7	ALA	0	0.049	0.032	3.642	-3.956	-3.469	0.008	-0.104	-0.389	0.001
6	A	8	LEU	0	-0.047	-0.023	5.769	-1.204	-1.142	-0.001	-0.002	-0.058	0.000
7	A	9	GLN	0	-0.025	-0.020	6.757	-0.578	-0.578	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.011	-0.004	7.026	-0.467	-0.467	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.892	0.944	8.922	-1.082	-1.082	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.006	0.015	11.209	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.878	-0.934	11.377	0.465	0.465	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.941	0.998	13.772	-0.418	-0.418	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.007	-0.002	15.260	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.036	0.006	15.915	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.089	-0.073	18.040	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.004	-0.014	19.888	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.868	-0.943	21.631	0.175	0.175	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.007	-0.012	22.654	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.029	0.016	24.139	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.006	-0.008	25.903	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.759	0.875	26.353	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.021	0.026	29.187	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.900	-0.944	29.391	0.115	0.115	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.050	-0.023	32.347	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.050	0.034	30.741	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.044	0.004	30.950	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.003	-0.001	31.192	0.006	0.006	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.977	0.997	26.091	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.011	-0.007	26.929	0.015	0.015	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.834	0.925	26.770	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.782	0.853	26.192	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.005	-0.011	21.126	0.017	0.017	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.064	0.042	22.009	0.023	0.023	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.687	0.820	22.988	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.022	0.025	18.320	0.014	0.014	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.010	-0.001	17.801	0.049	0.049	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.954	0.989	18.207	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.026	0.028	18.279	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.003	-0.012	11.528	0.062	0.062	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.950	-0.975	14.422	0.308	0.308	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.938	-0.971	16.524	0.226	0.226	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.014	-0.018	12.759	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.018	-0.009	11.255	0.037	0.037	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.885	0.938	12.576	-0.241	-0.241	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.039	-0.018	14.110	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.046	0.023	4.326	-0.023	0.123	-0.001	-0.007	-0.138	0.000
47	A	49	LYS	1	0.916	0.958	10.244	-0.359	-0.359	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.046	-0.009	11.671	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.001	0.008	11.682	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.897	0.955	12.732	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.000	-0.002	13.184	0.042	0.042	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.036	0.013	10.539	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.019	0.014	13.370	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.022	-0.017	7.988	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.908	-0.947	13.684	0.280	0.280	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-1.003	-1.002	16.776	0.223	0.223	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.064	-0.019	12.920	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.045	0.050	16.035	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.008	-0.006	12.835	0.077	0.077	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.006	0.010	14.127	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.043	-0.001	15.694	0.019	0.019	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.025	0.016	15.855	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.026	-0.006	10.918	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.000	0.000	10.135	0.061	0.061	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.038	0.006	39.091	0.000	0.000	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.051	0.017	35.671	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	THR	0	0.006	0.010	33.199	0.006	0.006	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.054	0.023	34.240	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.916	-0.969	36.879	0.067	0.067	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.039	-0.015	31.879	0.002	0.002	0.000	0.000	0.000	0.000
71	A	82	ILE	0	0.035	0.020	31.892	0.005	0.005	0.000	0.000	0.000	0.000
72	A	83	GLN	0	-0.013	-0.011	33.522	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	LYS	1	0.993	0.992	34.357	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.001	0.014	28.437	0.002	0.002	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.967	0.989	32.122	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.965	-0.974	34.265	0.077	0.077	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.026	-0.033	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.813	-0.915	30.007	0.130	0.130	0.000	0.000	0.000	0.000
79	A	90	ASN	0	0.002	0.002	32.376	0.003	0.003	0.000	0.000	0.000	0.000
80	A	91	MET	0	-0.055	-0.018	35.355	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.006	0.008	28.875	0.000	0.000	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.015	0.008	32.191	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	LYS	1	0.977	0.988	33.728	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.890	0.963	33.745	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	96	GLN	0	-0.006	0.002	30.651	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.919	-0.960	33.132	0.087	0.087	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.021	-0.015	36.236	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.030	-0.021	32.095	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.757	-0.886	32.054	0.114	0.114	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.041	0.027	35.135	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.959	0.990	38.010	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.021	-0.018	32.309	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.945	-0.969	36.608	0.069	0.069	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.895	-0.943	38.675	0.061	0.061	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.910	-0.979	38.484	0.065	0.065	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.048	-0.018	36.608	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	108	ASN	0	-0.006	-0.015	39.456	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	109	ILE	0	-0.041	-0.018	43.068	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.014	-0.016	40.367	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.953	0.976	38.532	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.929	0.975	43.542	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	113	ASN	0	-0.095	-0.051	46.125	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.034	0.029	43.867	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.007	-0.007	45.276	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.937	0.983	48.393	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	117	ASN	0	0.039	0.013	48.907	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	LYS	1	1.047	1.025	43.128	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.864	-0.958	44.779	0.051	0.051	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.032	-0.001	44.706	0.003	0.003	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.018	0.013	43.039	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.004	-0.003	38.700	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	GLN	0	0.008	-0.006	39.647	0.006	0.006	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.033	0.020	40.104	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.001	0.000	36.397	0.005	0.005	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.886	0.945	33.585	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	127	LYS	1	0.969	0.993	35.248	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.976	1.001	33.236	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.937	0.971	28.864	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.927	-0.964	30.696	0.122	0.122	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.010	-0.004	31.759	0.005	0.005	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.892	-0.952	28.927	0.122	0.122	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.939	0.976	27.055	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.027	-0.020	27.369	0.007	0.007	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.019	-0.013	28.643	0.003	0.003	0.000	0.000	0.000	0.000
125	A	136	GLN	0	0.009	0.017	21.870	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	GLN	0	-0.004	-0.009	24.292	0.012	0.012	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.043	-0.023	25.480	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	ASP	-1	-0.744	-0.855	24.081	0.178	0.178	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.028	0.013	21.773	0.009	0.009	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.013	-0.002	22.416	0.007	0.007	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.025	-0.012	24.485	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	SER	0	-0.004	0.003	21.969	0.004	0.004	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.018	-0.021	20.636	0.011	0.011	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.001	-0.003	22.431	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.748	-0.841	25.809	0.152	0.152	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.027	-0.009	19.395	0.003	0.003	0.000	0.000	0.000	0.000
137	A	148	GLN	0	-0.015	-0.002	23.439	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.810	0.894	24.568	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.939	-0.967	26.019	0.141	0.141	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.010	-0.005	23.783	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.004	-0.005	25.893	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	153	GLU	-1	-0.839	-0.927	28.647	0.092	0.092	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.011	-0.001	27.691	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	155	ALA	0	-0.022	-0.007	27.452	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.013	-0.014	29.409	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.005	-0.003	32.799	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	158	ASN	0	0.014	-0.002	28.750	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.010	0.016	32.096	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.008	0.023	34.236	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.006	-0.012	35.597	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.004	-0.009	31.969	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	163	THR	0	-0.043	-0.027	36.591	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.014	-0.014	39.510	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	MET	0	0.009	0.008	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.867	0.949	39.773	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	167	ASN	0	0.027	0.003	41.497	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.001	0.006	43.924	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.013	0.005	42.537	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.849	-0.933	44.627	0.021	0.021	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.022	-0.007	46.869	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.013	-0.016	45.881	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.930	0.968	45.722	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.913	0.965	49.581	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	175	ALA	0	-0.039	-0.015	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	HIS	0	-0.035	-0.012	50.255	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.019	-0.011	53.810	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.039	0.023	54.330	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	MET	0	0.028	-0.001	58.121	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.875	-0.922	60.194	0.002	0.002	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.036	-0.037	58.077	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.896	-0.950	61.107	0.005	0.005	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.903	0.964	63.220	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.035	-0.030	64.297	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	HIS	0	0.032	-0.006	60.283	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.947	-0.962	65.752	0.003	0.003	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.069	-0.037	68.613	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.114	-0.046	65.501	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.943	-0.959	67.731	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-1.057	-1.010	70.904	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)