FMO DATABASE

FMODB ID: 7MGZK

Calculation Name: 3HD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q7W2Q0

Base Structure: X-ray

Registration Date: 2023-09-26

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1797420.627568
FMO2-HF: Nuclear repulsion	1726650.519675
FMO2-HF: Total energy	-70770.107893
FMO2-MP2: Total energy	-70975.78518

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:28:GLN)

Summations of interaction energy for fragment #1(A:28:GLN)

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.
-4.16	0.94	0.718	-2.358	-3.46	0.011

Interaction energy analysis for fragmet #1(A:28:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.020

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	30	ALA	0	-0.007	0.002	2.729	-6.302	-2.918	0.640	-1.815	-2.210	0.013
4	A	31	GLN	0	0.035	0.004	4.506	1.045	1.216	-0.001	-0.019	-0.151	0.000
5	A	32	GLN	0	-0.029	-0.002	4.500	2.140	2.327	0.000	-0.011	-0.174	0.000
6	A	33	TYR	0	-0.072	-0.031	8.009	-0.568	-0.568	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.020	0.028	11.700	0.104	0.104	0.000	0.000	0.000	0.000
8	A	35	ASN	0	0.010	-0.019	14.559	0.008	0.008	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.018	0.012	17.838	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	37	ASN	0	-0.068	-0.018	21.036	0.034	0.034	0.000	0.000	0.000	0.000
11	A	38	PRO	0	0.007	-0.022	24.139	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	39	PRO	0	0.005	0.010	24.556	0.009	0.009	0.000	0.000	0.000	0.000
13	A	40	MET	0	-0.012	-0.007	24.705	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.042	-0.019	26.865	0.027	0.027	0.000	0.000	0.000	0.000
15	A	42	SER	0	0.009	-0.010	28.264	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.859	-0.911	29.561	0.284	0.284	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.070	-0.028	30.963	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	45	PRO	0	0.018	-0.003	31.969	0.020	0.020	0.000	0.000	0.000	0.000
19	A	46	GLY	0	-0.018	-0.017	32.774	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	47	LYS	1	0.880	0.957	29.245	-0.340	-0.340	0.000	0.000	0.000	0.000
21	A	48	ILE	0	0.015	0.019	22.952	0.001	0.001	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.819	-0.933	25.683	0.382	0.382	0.000	0.000	0.000	0.000
23	A	50	VAL	0	0.006	0.007	20.323	0.053	0.053	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.033	-0.021	22.382	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	52	GLU	-1	-0.811	-0.912	20.565	0.430	0.430	0.000	0.000	0.000	0.000
26	A	53	PHE	0	-0.010	-0.012	21.344	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	54	PHE	0	0.048	-0.005	21.878	0.003	0.003	0.000	0.000	0.000	0.000
28	A	55	ALA	0	0.052	0.008	24.146	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	56	TYR	0	0.010	-0.033	26.121	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.004	-0.004	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	58	CYS	0	-0.072	0.023	22.006	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	59	PRO	0	0.043	0.007	22.357	0.013	0.013	0.000	0.000	0.000	0.000
33	A	60	HIS	0	0.065	0.013	18.213	0.013	0.013	0.000	0.000	0.000	0.000
34	A	61	CYS	0	-0.029	0.002	20.246	0.040	0.040	0.000	0.000	0.000	0.000
35	A	62	ALA	0	0.027	0.015	22.139	0.011	0.011	0.000	0.000	0.000	0.000
36	A	63	ALA	0	-0.039	-0.025	20.425	0.002	0.002	0.000	0.000	0.000	0.000
37	A	64	ILE	0	-0.013	-0.002	16.526	0.009	0.009	0.000	0.000	0.000	0.000
38	A	65	GLU	-1	-0.789	-0.881	20.363	0.306	0.306	0.000	0.000	0.000	0.000
39	A	66	PRO	0	-0.004	-0.003	23.365	0.017	0.017	0.000	0.000	0.000	0.000
40	A	67	MET	0	-0.015	-0.009	17.349	0.027	0.027	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.018	-0.003	19.992	0.052	0.052	0.000	0.000	0.000	0.000
42	A	69	GLU	-1	-0.920	-0.977	21.818	0.254	0.254	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.994	-0.998	23.200	0.336	0.336	0.000	0.000	0.000	0.000
44	A	71	TRP	0	0.001	0.003	18.665	0.005	0.005	0.000	0.000	0.000	0.000
45	A	72	ALA	0	-0.005	-0.018	22.222	0.018	0.018	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.878	0.951	24.932	-0.268	-0.268	0.000	0.000	0.000	0.000
47	A	74	THR	0	-0.063	-0.027	23.568	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	75	ALA	0	0.006	0.026	23.203	0.035	0.035	0.000	0.000	0.000	0.000
49	A	76	PRO	0	-0.001	-0.011	22.174	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	77	GLN	0	0.060	0.024	25.237	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.948	-0.967	26.347	0.494	0.494	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.030	-0.013	23.021	0.017	0.017	0.000	0.000	0.000	0.000
53	A	80	VAL	0	-0.031	-0.003	26.198	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	81	LEU	0	0.018	0.004	22.833	0.030	0.030	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.878	0.951	25.583	-0.368	-0.368	0.000	0.000	0.000	0.000
56	A	83	GLN	0	-0.052	-0.023	24.770	0.007	0.007	0.000	0.000	0.000	0.000
57	A	84	VAL	0	-0.035	-0.024	25.946	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	85	PRO	0	-0.019	0.026	26.428	0.009	0.009	0.000	0.000	0.000	0.000
59	A	86	ILE	0	0.035	0.018	24.492	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	87	ALA	0	-0.017	-0.032	27.771	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	88	PHE	0	0.021	0.004	22.604	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	89	ASN	0	0.006	-0.003	28.491	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	90	ALA	0	0.058	0.014	32.041	0.006	0.006	0.000	0.000	0.000	0.000
64	A	91	GLY	0	0.021	0.016	35.036	0.003	0.003	0.000	0.000	0.000	0.000
65	A	92	MET	0	-0.015	0.022	26.817	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.976	0.997	32.574	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	94	PRO	0	-0.013	-0.006	34.792	0.008	0.008	0.000	0.000	0.000	0.000
68	A	95	LEU	0	0.013	0.000	31.732	0.002	0.002	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.028	-0.029	30.685	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	97	GLN	0	-0.022	-0.024	33.187	0.003	0.003	0.000	0.000	0.000	0.000
71	A	98	LEU	0	-0.006	-0.002	34.665	0.000	0.000	0.000	0.000	0.000	0.000
72	A	99	TYR	0	0.021	0.023	30.809	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	100	TYR	0	0.046	-0.003	31.633	0.003	0.003	0.000	0.000	0.000	0.000
74	A	101	THR	0	0.008	0.010	36.289	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.024	-0.015	35.200	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	103	GLN	0	0.017	0.012	33.288	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	104	ALA	0	0.000	0.014	37.629	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	105	LEU	0	-0.129	-0.070	40.939	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.938	-0.959	40.310	0.141	0.141	0.000	0.000	0.000	0.000
80	A	107	ARG	1	0.782	0.866	39.659	-0.121	-0.121	0.000	0.000	0.000	0.000
81	A	108	PRO	0	0.032	0.022	34.877	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.786	-0.872	34.500	0.136	0.136	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.041	-0.039	35.493	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	111	HIS	0	0.063	0.062	28.194	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	112	PRO	0	0.071	0.044	29.776	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.931	0.954	30.860	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	114	VAL	0	-0.002	0.019	32.018	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	115	PHE	0	0.000	0.008	26.188	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	116	THR	0	-0.007	-0.002	29.889	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.041	0.017	31.564	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	118	ILE	0	-0.039	-0.012	30.558	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	119	HIS	0	-0.064	-0.050	27.009	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	120	THR	0	-0.037	-0.016	30.055	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.924	-0.957	31.957	0.053	0.053	0.000	0.000	0.000	0.000
95	A	122	ARG	1	0.860	0.944	29.309	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	123	LYS	1	0.927	0.968	34.895	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	124	ARG	1	0.946	0.960	35.651	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	125	LEU	0	0.007	0.014	35.693	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.013	-0.012	32.827	0.006	0.006	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.839	-0.916	36.698	0.058	0.058	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.865	0.927	40.002	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.903	0.974	42.182	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	130	ALA	0	0.028	0.013	40.517	0.000	0.000	0.000	0.000	0.000	0.000
104	A	131	MET	0	-0.049	-0.013	36.488	0.003	0.003	0.000	0.000	0.000	0.000
105	A	132	GLY	0	0.054	0.021	40.603	0.003	0.003	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.970	-0.992	44.024	0.046	0.046	0.000	0.000	0.000	0.000
107	A	134	TRP	0	0.019	0.012	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.042	0.055	41.742	0.001	0.001	0.000	0.000	0.000	0.000
109	A	136	ALA	0	0.021	0.002	42.568	0.001	0.001	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.159	-0.110	42.867	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	138	GLN	0	-0.017	-0.014	40.049	0.004	0.004	0.000	0.000	0.000	0.000
112	A	139	GLY	0	0.010	0.009	43.319	0.005	0.005	0.000	0.000	0.000	0.000
113	A	140	VAL	0	-0.060	-0.017	42.505	0.004	0.004	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.817	-0.906	45.906	0.070	0.070	0.000	0.000	0.000	0.000
115	A	142	ARG	1	0.914	0.958	47.167	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	143	ALA	0	0.048	0.032	48.469	0.002	0.002	0.000	0.000	0.000	0.000
117	A	144	LYS	1	0.926	0.955	47.017	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	145	PHE	0	0.012	-0.002	40.476	0.005	0.005	0.000	0.000	0.000	0.000
119	A	146	ASP	-1	-0.859	-0.957	44.981	0.077	0.077	0.000	0.000	0.000	0.000
120	A	147	SER	0	-0.029	-0.004	46.834	0.002	0.002	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.024	-0.004	42.672	0.003	0.003	0.000	0.000	0.000	0.000
122	A	149	PHE	0	0.020	0.016	39.093	0.006	0.006	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.878	-0.926	42.206	0.094	0.094	0.000	0.000	0.000	0.000
124	A	151	SER	0	-0.049	-0.018	43.251	0.002	0.002	0.000	0.000	0.000	0.000
125	A	152	PHE	0	0.067	0.015	43.395	0.005	0.005	0.000	0.000	0.000	0.000
126	A	153	SER	0	0.003	0.025	40.960	0.008	0.008	0.000	0.000	0.000	0.000
127	A	154	VAL	0	0.027	0.026	38.389	0.011	0.011	0.000	0.000	0.000	0.000
128	A	155	GLN	0	0.001	-0.004	38.425	0.005	0.005	0.000	0.000	0.000	0.000
129	A	156	THR	0	-0.024	-0.035	38.839	0.005	0.005	0.000	0.000	0.000	0.000
130	A	157	GLN	0	0.002	-0.015	35.455	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	VAL	0	0.006	0.012	34.331	0.012	0.012	0.000	0.000	0.000	0.000
132	A	159	GLN	0	-0.059	-0.031	33.852	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.849	0.904	32.272	-0.274	-0.274	0.000	0.000	0.000	0.000
134	A	161	ALA	0	0.029	0.019	30.173	0.019	0.019	0.000	0.000	0.000	0.000
135	A	162	SER	0	0.038	0.006	29.176	0.018	0.018	0.000	0.000	0.000	0.000
136	A	163	GLN	0	-0.004	0.019	29.559	0.012	0.012	0.000	0.000	0.000	0.000
137	A	164	LEU	0	-0.038	-0.023	27.424	0.015	0.015	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.008	-0.005	25.134	0.029	0.029	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.952	-0.984	24.879	0.283	0.283	0.000	0.000	0.000	0.000
140	A	167	ALA	0	-0.029	-0.001	26.047	0.016	0.016	0.000	0.000	0.000	0.000
141	A	168	ALA	0	-0.049	-0.027	21.850	0.028	0.028	0.000	0.000	0.000	0.000
142	A	169	HIS	0	-0.029	-0.011	21.267	0.043	0.043	0.000	0.000	0.000	0.000
143	A	170	ILE	0	-0.044	-0.014	19.946	0.037	0.037	0.000	0.000	0.000	0.000
144	A	171	ASP	-1	-0.907	-0.955	18.183	0.382	0.382	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.010	-0.016	18.841	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.095	-0.012	19.500	0.035	0.035	0.000	0.000	0.000	0.000
147	A	174	PRO	0	0.033	-0.039	17.073	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	175	ALA	0	0.009	-0.007	17.086	0.045	0.045	0.000	0.000	0.000	0.000
149	A	176	PHE	0	0.000	0.004	16.074	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	177	ALA	0	0.031	0.032	17.678	0.080	0.080	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.007	-0.019	17.254	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	179	GLY	0	0.035	0.007	20.094	0.032	0.032	0.000	0.000	0.000	0.000
153	A	180	GLY	0	-0.031	-0.007	22.809	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	181	ARG	1	0.932	0.971	20.327	-0.734	-0.734	0.000	0.000	0.000	0.000
155	A	182	TYR	0	0.004	0.006	15.854	0.033	0.033	0.000	0.000	0.000	0.000
156	A	183	MET	0	0.061	0.050	16.242	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	184	THR	0	0.008	-0.021	11.327	0.129	0.129	0.000	0.000	0.000	0.000
158	A	185	SER	0	0.065	0.026	12.239	-0.155	-0.155	0.000	0.000	0.000	0.000
159	A	186	PRO	0	0.061	0.024	11.246	0.194	0.194	0.000	0.000	0.000	0.000
160	A	187	VAL	0	0.035	0.014	9.723	0.110	0.110	0.000	0.000	0.000	0.000
161	A	188	LEU	0	0.009	0.014	8.941	0.052	0.052	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.027	-0.006	7.148	0.873	0.873	0.000	0.000	0.000	0.000
163	A	190	GLY	0	0.027	0.020	5.083	0.305	0.305	0.000	0.000	0.000	0.000
164	A	191	ASN	0	-0.026	-0.020	6.053	-0.532	-0.532	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.881	-0.953	9.218	-0.346	-0.346	0.000	0.000	0.000	0.000
166	A	193	TYR	0	-0.058	-0.032	3.151	-1.479	-0.121	0.079	-0.513	-0.925	-0.002
167	A	194	ALA	0	-0.065	-0.029	7.860	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	195	GLY	0	0.009	0.007	11.068	0.065	0.065	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.048	0.017	13.155	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	197	LEU	0	0.044	0.019	7.357	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.972	1.006	10.751	0.420	0.420	0.000	0.000	0.000	0.000
172	A	199	VAL	0	-0.002	-0.012	11.712	0.018	0.018	0.000	0.000	0.000	0.000
173	A	200	VAL	0	-0.010	-0.005	12.709	0.052	0.052	0.000	0.000	0.000	0.000
174	A	201	ASP	-1	-0.897	-0.946	9.785	-2.184	-2.184	0.000	0.000	0.000	0.000
175	A	202	GLN	0	-0.058	-0.045	13.318	0.094	0.094	0.000	0.000	0.000	0.000
176	A	203	LEU	0	-0.011	-0.005	16.503	0.076	0.076	0.000	0.000	0.000	0.000
177	A	204	ILE	0	-0.030	-0.005	13.758	0.053	0.053	0.000	0.000	0.000	0.000
178	A	205	VAL	0	-0.064	-0.035	16.321	0.038	0.038	0.000	0.000	0.000	0.000
179	A	206	GLN	0	0.049	0.024	18.876	0.046	0.046	0.000	0.000	0.000	0.000
180	A	207	SER	0	-0.083	-0.030	20.622	0.040	0.040	0.000	0.000	0.000	0.000
181	A	208	ARG	1	0.901	0.959	16.175	1.039	1.039	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-1.002	-0.989	22.811	-0.460	-0.460	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLN)