FMO DATABASE

FMODB ID: 8N3JY

Calculation Name: 2A7W-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7P0E6

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-615848.390154
FMO2-HF: Nuclear repulsion	579550.097315
FMO2-HF: Total energy	-36298.292839
FMO2-MP2: Total energy	-36403.891434

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:4:ASP)

Summations of interaction energy for fragment #1(A:4: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.
0.932	2.679	3.756	-1.652	-3.852	0.015

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.029

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].
4	A	5	VAL	0	-0.052	0.089	3.562	0.137	0.351	0.003	0.010	-0.226	0.000
5	A	6	LEU	0	0.051	-0.109	3.835	1.575	2.868	-0.014	-0.633	-0.646	0.002
6	A	6	LEU	0	-0.008	0.122	4.576	0.039	0.119	-0.001	-0.012	-0.067	0.000
7	A	7	LYS	0	0.095	-0.085	2.767	0.561	-0.393	0.116	1.259	-0.422	0.000
8	A	7	LYS	1	0.873	1.073	2.204	-3.551	-2.720	3.626	-2.086	-2.372	0.013
9	A	8	ASN	0	0.131	-0.013	3.941	-0.376	-0.180	0.001	-0.047	-0.150	0.000
10	A	8	ASN	0	-0.052	0.066	3.832	1.522	1.609	0.025	-0.143	0.031	0.000
11	A	9	ILE	0	0.109	-0.063	6.047	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.072	0.090	7.612	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.118	-0.102	7.147	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	10	ALA	0	-0.082	0.106	7.395	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	11	ASP	0	0.126	-0.102	7.817	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.968	-0.829	7.314	3.048	3.048	0.000	0.000	0.000	0.000
17	A	12	THR	0	0.000	-0.079	9.662	-0.142	-0.142	0.000	0.000	0.000	0.000
18	A	12	THR	0	-0.132	-0.006	9.885	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	13	LEU	0	-0.019	-0.117	11.456	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	13	LEU	0	-0.067	0.087	11.326	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	14	GLU	0	0.105	-0.141	12.506	-0.114	-0.114	0.000	0.000	0.000	0.000
22	A	14	GLU	-1	-0.923	-0.794	11.882	0.753	0.753	0.000	0.000	0.000	0.000
23	A	15	ALA	0	0.108	-0.064	13.687	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	15	ALA	0	-0.131	0.079	14.055	0.011	0.011	0.000	0.000	0.000	0.000
25	A	16	ARG	0	-0.003	-0.086	15.546	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	16	ARG	1	0.788	1.009	15.393	-0.313	-0.313	0.000	0.000	0.000	0.000
27	A	17	ARG	0	0.141	-0.112	17.374	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	17	ARG	1	0.804	1.084	17.144	-0.138	-0.138	0.000	0.000	0.000	0.000
29	A	18	GLU	0	0.032	-0.131	18.655	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	18	GLU	-1	-1.024	-0.845	21.811	0.212	0.212	0.000	0.000	0.000	0.000
31	A	19	ALA	0	0.102	-0.069	21.667	0.008	0.008	0.000	0.000	0.000	0.000
32	A	19	ALA	0	-0.099	0.067	20.876	0.003	0.003	0.000	0.000	0.000	0.000
33	A	20	ALA	0	0.136	-0.118	22.745	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	20	ALA	0	-0.127	0.098	25.949	0.000	0.000	0.000	0.000	0.000	0.000
35	A	21	PRO	0	0.026	-0.077	24.577	0.002	0.002	0.000	0.000	0.000	0.000
36	A	22	GLN	0	0.096	-0.008	26.046	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	22	GLN	0	-0.090	0.097	28.559	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	23	SER	0	-0.041	-0.076	23.429	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	23	SER	0	-0.029	0.049	22.238	0.013	0.013	0.000	0.000	0.000	0.000
40	A	24	SER	0	0.051	-0.056	20.490	0.006	0.006	0.000	0.000	0.000	0.000
41	A	24	SER	0	-0.031	0.047	19.696	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	25	TYR	0	0.133	-0.067	20.998	0.004	0.004	0.000	0.000	0.000	0.000
43	A	25	TYR	0	-0.112	0.054	19.306	0.016	0.016	0.000	0.000	0.000	0.000
44	A	26	VAL	0	0.099	-0.086	17.742	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	26	VAL	0	-0.042	0.119	15.967	0.006	0.006	0.000	0.000	0.000	0.000
46	A	27	ALA	0	0.078	-0.072	19.178	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	27	ALA	0	-0.034	0.114	21.129	0.005	0.005	0.000	0.000	0.000	0.000
48	A	28	SER	0	0.025	-0.075	21.522	0.003	0.003	0.000	0.000	0.000	0.000
49	A	28	SER	0	-0.116	0.009	23.482	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	29	LEU	0	-0.015	-0.140	21.819	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	29	LEU	0	-0.071	0.113	19.869	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	30	PHE	0	0.135	-0.085	21.467	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	30	PHE	0	-0.088	0.103	16.336	0.001	0.001	0.000	0.000	0.000	0.000
54	A	31	HIS	0	0.120	-0.055	22.396	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	31	HIS	0	-0.117	0.061	25.821	0.008	0.008	0.000	0.000	0.000	0.000
56	A	32	LYS	0	-0.002	-0.098	25.827	0.001	0.001	0.000	0.000	0.000	0.000
57	A	32	LYS	1	0.834	1.029	26.236	0.017	0.017	0.000	0.000	0.000	0.000
58	A	33	GLY	0	0.037	-0.074	25.424	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	34	GLU	0	0.135	-0.040	24.081	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	34	GLU	-1	-1.004	-0.818	24.289	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	35	ASP	0	0.142	-0.112	24.854	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	35	ASP	-1	-1.014	-0.830	29.082	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	36	ALA	0	0.028	-0.132	26.471	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	36	ALA	0	-0.064	0.110	25.854	0.003	0.003	0.000	0.000	0.000	0.000
65	A	37	ILE	0	0.039	-0.131	21.989	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	37	ILE	0	-0.042	0.116	20.020	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	38	LEU	0	0.054	-0.127	22.461	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	38	LEU	0	-0.070	0.132	22.756	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	39	LYS	0	0.059	-0.105	24.332	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	39	LYS	1	0.850	1.045	26.676	0.098	0.098	0.000	0.000	0.000	0.000
71	A	40	LYS	0	0.126	-0.083	22.774	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	40	LYS	1	0.848	1.095	21.819	0.130	0.130	0.000	0.000	0.000	0.000
73	A	41	VAL	0	0.115	-0.080	21.095	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	41	VAL	0	-0.092	0.096	19.591	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	42	ALA	0	0.125	-0.112	21.978	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	42	ALA	0	-0.123	0.107	26.461	0.005	0.005	0.000	0.000	0.000	0.000
77	A	43	GLU	0	0.038	-0.141	25.385	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	43	GLU	-1	-1.024	-0.848	24.971	-0.161	-0.161	0.000	0.000	0.000	0.000
79	A	44	GLU	0	0.141	-0.098	21.583	0.011	0.011	0.000	0.000	0.000	0.000
80	A	44	GLU	-1	-0.962	-0.815	20.425	-0.290	-0.290	0.000	0.000	0.000	0.000
81	A	45	ALA	0	0.093	-0.096	22.796	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	45	ALA	0	-0.104	0.095	23.217	0.002	0.002	0.000	0.000	0.000	0.000
83	A	46	ALA	0	0.053	-0.144	23.655	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	46	ALA	0	-0.087	0.125	27.862	0.006	0.006	0.000	0.000	0.000	0.000
85	A	47	GLU	0	0.059	-0.172	25.464	0.008	0.008	0.000	0.000	0.000	0.000
86	A	47	GLU	-1	-0.942	-0.769	24.378	-0.223	-0.223	0.000	0.000	0.000	0.000
87	A	48	THR	0	0.047	-0.100	22.691	0.003	0.003	0.000	0.000	0.000	0.000
88	A	48	THR	0	-0.077	0.060	21.405	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	49	LEU	0	0.050	-0.131	23.766	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	49	LEU	0	-0.145	0.096	25.884	0.004	0.004	0.000	0.000	0.000	0.000
91	A	50	MET	0	0.025	-0.117	26.965	0.001	0.001	0.000	0.000	0.000	0.000
92	A	50	MET	0	-0.085	0.104	28.482	0.010	0.010	0.000	0.000	0.000	0.000
93	A	51	ALA	0	0.195	-0.099	25.254	0.020	0.020	0.000	0.000	0.000	0.000
94	A	51	ALA	0	-0.071	0.151	24.594	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	52	SER	0	-0.004	-0.115	25.972	0.000	0.000	0.000	0.000	0.000	0.000
96	A	52	SER	0	-0.088	0.055	25.121	0.003	0.003	0.000	0.000	0.000	0.000
97	A	53	LYS	0	-0.004	-0.139	26.560	0.001	0.001	0.000	0.000	0.000	0.000
98	A	53	LYS	1	0.844	1.097	30.513	0.220	0.220	0.000	0.000	0.000	0.000
99	A	54	ASP	0	0.078	-0.148	29.800	0.010	0.010	0.000	0.000	0.000	0.000
100	A	54	ASP	-1	-0.979	-0.809	29.672	-0.203	-0.203	0.000	0.000	0.000	0.000
101	A	55	LYS	0	-0.055	-0.137	28.026	0.004	0.004	0.000	0.000	0.000	0.000
102	A	55	LYS	1	0.815	1.038	29.208	0.233	0.233	0.000	0.000	0.000	0.000
103	A	56	ASP	0	0.188	-0.087	27.187	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	56	ASP	-1	-0.898	-0.789	26.620	-0.271	-0.271	0.000	0.000	0.000	0.000
105	A	57	LYS	0	0.066	-0.088	23.619	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	57	LYS	1	0.848	1.030	22.975	0.352	0.352	0.000	0.000	0.000	0.000
107	A	58	LEU	0	0.084	-0.139	21.736	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	58	LEU	0	-0.104	0.121	21.976	0.003	0.003	0.000	0.000	0.000	0.000
109	A	59	HIS	0	0.074	-0.116	21.399	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	59	HIS	0	-0.023	0.137	24.051	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	60	LEU	0	0.184	-0.073	21.942	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.169	0.088	20.624	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	61	VAL	0	0.025	-0.094	17.875	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	61	VAL	0	-0.091	0.072	15.956	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	62	ARG	0	0.012	-0.106	17.126	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	62	ARG	1	0.891	1.053	18.667	0.359	0.359	0.000	0.000	0.000	0.000
117	A	63	GLU	0	0.146	-0.068	18.433	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	63	GLU	-1	-0.934	-0.810	21.553	-0.315	-0.315	0.000	0.000	0.000	0.000
119	A	64	VAL	0	0.153	-0.080	17.503	0.015	0.015	0.000	0.000	0.000	0.000
120	A	64	VAL	0	-0.119	0.081	15.401	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	65	ALA	0	0.078	-0.127	14.184	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	65	ALA	0	-0.105	0.112	14.074	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	66	ASP	0	0.080	-0.141	14.854	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	66	ASP	-1	-0.920	-0.776	18.667	-0.310	-0.310	0.000	0.000	0.000	0.000
125	A	67	LEU	0	0.158	-0.095	17.461	0.057	0.057	0.000	0.000	0.000	0.000
126	A	67	LEU	0	-0.142	0.105	17.782	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	68	TRP	0	0.084	-0.117	13.299	0.091	0.091	0.000	0.000	0.000	0.000
128	A	68	TRP	0	-0.096	0.089	9.685	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	69	PHE	0	0.040	-0.113	12.945	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	69	PHE	0	-0.095	0.094	12.468	0.038	0.038	0.000	0.000	0.000	0.000
131	A	70	HIS	0	0.088	-0.101	13.988	0.072	0.072	0.000	0.000	0.000	0.000
132	A	70	HIS	0	-0.083	0.129	18.429	0.067	0.067	0.000	0.000	0.000	0.000
133	A	71	THR	0	0.034	-0.053	15.792	0.091	0.091	0.000	0.000	0.000	0.000
134	A	71	THR	0	-0.087	0.047	13.723	0.019	0.019	0.000	0.000	0.000	0.000
135	A	72	MET	0	0.125	-0.102	11.763	0.064	0.064	0.000	0.000	0.000	0.000
136	A	72	MET	0	-0.093	0.096	9.461	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	73	VAL	0	0.084	-0.115	13.060	0.110	0.110	0.000	0.000	0.000	0.000
138	A	73	VAL	0	-0.085	0.104	15.110	0.007	0.007	0.000	0.000	0.000	0.000
139	A	74	LEU	0	0.121	-0.102	15.754	0.076	0.076	0.000	0.000	0.000	0.000
140	A	74	LEU	0	-0.125	0.110	17.681	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	75	LEU	0	0.048	-0.113	14.366	0.055	0.055	0.000	0.000	0.000	0.000
142	A	75	LEU	0	-0.078	0.092	12.554	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	76	THR	0	0.054	-0.075	14.730	0.030	0.030	0.000	0.000	0.000	0.000
144	A	76	THR	0	-0.055	0.082	13.095	0.046	0.046	0.000	0.000	0.000	0.000
145	A	77	TYR	0	0.082	-0.102	15.271	0.063	0.063	0.000	0.000	0.000	0.000
146	A	77	TYR	0	-0.092	0.095	19.580	0.003	0.003	0.000	0.000	0.000	0.000
147	A	78	HIS	0	-0.054	-0.121	18.287	0.029	0.029	0.000	0.000	0.000	0.000
148	A	78	HIS	0	-0.097	0.083	18.747	0.009	0.009	0.000	0.000	0.000	0.000
149	A	79	GLY	0	0.039	-0.100	17.245	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	80	LEU	0	0.054	0.016	15.040	0.052	0.052	0.000	0.000	0.000	0.000
151	A	80	LEU	0	-0.102	0.071	14.978	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	81	ARG	0	0.038	-0.121	10.683	0.017	0.017	0.000	0.000	0.000	0.000
153	A	81	ARG	1	0.737	0.986	6.513	-1.222	-1.222	0.000	0.000	0.000	0.000
154	A	82	PRO	0	0.022	-0.092	7.029	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	83	GLU	0	0.064	-0.016	7.878	-0.372	-0.372	0.000	0.000	0.000	0.000
156	A	83	GLU	-1	-0.841	-0.764	5.986	0.892	0.892	0.000	0.000	0.000	0.000
157	A	84	ASP	0	0.094	-0.097	8.425	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	84	ASP	-1	-0.906	-0.823	12.972	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	85	VAL	0	0.089	-0.112	11.553	0.027	0.027	0.000	0.000	0.000	0.000
160	A	85	VAL	0	-0.071	0.112	11.458	0.000	0.000	0.000	0.000	0.000	0.000
161	A	86	VAL	0	0.084	-0.093	8.945	0.083	0.083	0.000	0.000	0.000	0.000
162	A	86	VAL	0	-0.081	0.095	7.422	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	87	MET	0	0.029	-0.126	10.442	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	87	MET	0	-0.108	0.091	10.337	0.064	0.064	0.000	0.000	0.000	0.000
165	A	88	GLU	0	0.113	-0.080	12.397	0.054	0.054	0.000	0.000	0.000	0.000
166	A	88	GLU	-1	-0.992	-0.858	15.078	-0.358	-0.358	0.000	0.000	0.000	0.000
167	A	89	LEU	0	0.035	-0.147	13.614	0.111	0.111	0.000	0.000	0.000	0.000
168	A	89	LEU	0	-0.122	0.098	12.058	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	90	HIS	0	0.082	-0.089	13.483	0.036	0.036	0.000	0.000	0.000	0.000
170	A	90	HIS	0	-0.140	0.065	12.447	0.012	0.012	0.000	0.000	0.000	0.000
171	A	91	ARG	0	0.090	-0.092	14.413	0.044	0.044	0.000	0.000	0.000	0.000
172	A	91	ARG	1	0.846	1.061	17.159	0.275	0.275	0.000	0.000	0.000	0.000
173	A	92	ARG	0	-0.050	-0.106	17.539	0.066	0.066	0.000	0.000	0.000	0.000
174	A	92	ARG	1	0.812	1.018	18.264	0.448	0.448	0.000	0.000	0.000	0.000
175	A	93	GLU	0	0.109	-0.094	18.042	0.067	0.067	0.000	0.000	0.000	0.000
176	A	93	GLU	-1	-1.025	-0.854	17.229	-0.551	-0.551	0.000	0.000	0.000	0.000
177	A	94	GLY	0	-0.015	-0.099	16.886	-0.046	-0.046	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)