FMO DATABASE

FMODB ID: 6G6RZ

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	OptAll
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	-1800429.457512
FMO2-HF: Nuclear repulsion	1729658.119696
FMO2-HF: Total energy	-70771.337816
FMO2-MP2: Total energy	-70976.863254

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.
-5.06	-0.051	0.227	-2.28	-2.956	0.002

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 : 0.036 / q_NPA : 0.009

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	0.006	0.016	3.027	-4.566	-1.433	0.131	-1.542	-1.723	0.006
4	A	31	GLN	0	0.021	0.002	4.719	1.313	1.444	-0.001	-0.010	-0.120	0.000
5	A	32	GLN	0	0.001	0.011	5.508	0.293	0.293	0.000	0.000	0.000	0.000
6	A	33	TYR	0	-0.094	-0.037	8.302	-0.552	-0.552	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.027	0.029	12.034	0.135	0.135	0.000	0.000	0.000	0.000
8	A	35	ASN	0	0.002	-0.018	14.955	0.007	0.007	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.004	0.018	18.360	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	37	ASN	0	-0.068	-0.030	21.676	0.041	0.041	0.000	0.000	0.000	0.000
11	A	38	PRO	0	0.021	0.001	24.660	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	39	PRO	0	0.005	0.007	24.466	0.003	0.003	0.000	0.000	0.000	0.000
13	A	40	MET	0	-0.027	-0.006	24.839	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.029	-0.012	27.275	0.019	0.019	0.000	0.000	0.000	0.000
15	A	42	SER	0	-0.009	-0.010	28.797	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.841	-0.907	29.922	0.258	0.258	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.048	-0.035	31.181	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	45	PRO	0	-0.010	-0.009	32.277	0.018	0.018	0.000	0.000	0.000	0.000
19	A	46	GLY	0	-0.013	-0.014	33.295	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	47	LYS	1	0.854	0.927	29.311	-0.284	-0.284	0.000	0.000	0.000	0.000
21	A	48	ILE	0	-0.005	0.007	23.318	0.007	0.007	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.700	-0.838	25.622	0.322	0.322	0.000	0.000	0.000	0.000
23	A	50	VAL	0	-0.018	-0.006	20.493	0.055	0.055	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.031	-0.016	22.367	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	52	GLU	-1	-0.788	-0.900	21.367	0.320	0.320	0.000	0.000	0.000	0.000
26	A	53	PHE	0	0.010	-0.002	21.420	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	54	PHE	0	0.034	-0.009	21.685	0.000	0.000	0.000	0.000	0.000	0.000
28	A	55	ALA	0	0.058	0.006	23.953	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	56	TYR	0	0.010	-0.021	25.917	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	57	THR	0	0.005	-0.003	28.240	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	58	CYS	0	-0.030	0.009	21.581	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	59	PRO	0	0.022	0.000	22.431	0.010	0.010	0.000	0.000	0.000	0.000
33	A	60	HIS	0	0.054	0.017	18.095	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	61	CYS	0	-0.051	-0.001	19.793	0.039	0.039	0.000	0.000	0.000	0.000
35	A	62	ALA	0	0.018	0.010	22.069	0.008	0.008	0.000	0.000	0.000	0.000
36	A	63	ALA	0	-0.042	-0.017	19.919	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	64	ILE	0	-0.004	0.006	16.061	0.000	0.000	0.000	0.000	0.000	0.000
38	A	65	GLU	-1	-0.745	-0.851	20.132	0.191	0.191	0.000	0.000	0.000	0.000
39	A	66	PRO	0	0.017	0.005	23.392	0.016	0.016	0.000	0.000	0.000	0.000
40	A	67	MET	0	-0.017	-0.010	17.012	0.017	0.017	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.007	-0.006	19.498	0.036	0.036	0.000	0.000	0.000	0.000
42	A	69	GLU	-1	-0.917	-0.964	21.761	0.144	0.144	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.879	-0.938	23.180	0.150	0.150	0.000	0.000	0.000	0.000
44	A	71	TRP	0	-0.005	-0.001	18.818	0.012	0.012	0.000	0.000	0.000	0.000
45	A	72	ALA	0	-0.004	-0.008	22.158	0.016	0.016	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.756	0.874	25.155	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	74	THR	0	-0.070	-0.037	23.388	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	75	ALA	0	0.013	0.035	23.250	0.028	0.028	0.000	0.000	0.000	0.000
49	A	76	PRO	0	0.010	-0.006	22.267	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	77	GLN	0	0.018	0.014	25.219	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.915	-0.955	25.803	0.409	0.409	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.025	-0.010	22.937	0.011	0.011	0.000	0.000	0.000	0.000
53	A	80	VAL	0	-0.022	-0.009	26.184	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	81	LEU	0	0.009	0.008	22.907	0.032	0.032	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.783	0.891	25.941	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	83	GLN	0	-0.031	-0.027	25.088	0.011	0.011	0.000	0.000	0.000	0.000
57	A	84	VAL	0	-0.026	-0.012	26.012	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	85	PRO	0	-0.020	0.021	26.406	0.008	0.008	0.000	0.000	0.000	0.000
59	A	86	ILE	0	0.011	0.009	24.422	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	87	ALA	0	-0.017	-0.039	27.803	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	88	PHE	0	0.044	0.022	22.619	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	89	ASN	0	0.012	-0.002	28.501	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	90	ALA	0	0.054	0.015	32.131	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	GLY	0	0.007	0.007	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	92	MET	0	-0.046	0.004	26.645	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.949	0.981	32.383	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	94	PRO	0	-0.020	-0.012	34.682	0.005	0.005	0.000	0.000	0.000	0.000
68	A	95	LEU	0	0.007	0.005	31.311	0.000	0.000	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.007	-0.027	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	97	GLN	0	0.003	-0.001	33.144	0.005	0.005	0.000	0.000	0.000	0.000
71	A	98	LEU	0	0.017	0.020	34.469	0.000	0.000	0.000	0.000	0.000	0.000
72	A	99	TYR	0	-0.002	0.011	29.906	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	100	TYR	0	0.020	-0.009	30.887	0.000	0.000	0.000	0.000	0.000	0.000
74	A	101	THR	0	-0.005	-0.018	36.212	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.026	-0.019	35.107	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	103	GLN	0	-0.014	0.000	33.233	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	104	ALA	0	0.005	0.006	37.561	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	105	LEU	0	-0.117	-0.061	40.788	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.946	-0.961	40.483	0.094	0.094	0.000	0.000	0.000	0.000
80	A	107	ARG	1	0.777	0.864	39.681	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	108	PRO	0	0.072	0.038	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.773	-0.876	34.370	0.071	0.071	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.046	-0.019	35.358	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	111	HIS	0	0.028	0.030	27.834	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	112	PRO	0	0.067	0.032	29.485	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.854	0.916	30.626	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.002	0.014	32.019	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	115	PHE	0	0.004	0.011	25.962	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	116	THR	0	0.026	0.010	29.782	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.015	0.013	31.615	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	118	ILE	0	-0.022	-0.010	30.204	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	119	HIS	0	-0.063	-0.047	26.947	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	120	THR	0	-0.018	-0.006	29.879	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.838	-0.918	31.941	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	122	ARG	1	0.834	0.933	28.853	0.041	0.041	0.000	0.000	0.000	0.000
96	A	123	LYS	1	0.850	0.924	34.756	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	124	ARG	1	0.959	0.975	35.566	0.029	0.029	0.000	0.000	0.000	0.000
98	A	125	LEU	0	-0.003	0.006	35.276	0.002	0.002	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.001	-0.027	32.511	0.005	0.005	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.796	-0.892	36.333	0.037	0.037	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.821	0.908	39.817	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.825	0.908	42.151	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	130	ALA	0	-0.002	-0.006	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	131	MET	0	-0.053	-0.013	35.975	0.001	0.001	0.000	0.000	0.000	0.000
105	A	132	GLY	0	0.085	0.047	40.404	0.002	0.002	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.820	-0.907	43.963	0.022	0.022	0.000	0.000	0.000	0.000
107	A	134	TRP	0	-0.031	-0.002	36.125	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.043	0.030	41.815	0.000	0.000	0.000	0.000	0.000	0.000
109	A	136	ALA	0	0.014	0.008	42.623	0.000	0.000	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.109	-0.077	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	138	GLN	0	-0.016	0.001	39.510	0.001	0.001	0.000	0.000	0.000	0.000
112	A	139	GLY	0	0.010	0.022	42.804	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	VAL	0	-0.042	-0.026	42.498	0.005	0.005	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.811	-0.911	45.915	0.044	0.044	0.000	0.000	0.000	0.000
115	A	142	ARG	1	0.819	0.902	46.758	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	143	ALA	0	0.025	0.018	48.438	0.002	0.002	0.000	0.000	0.000	0.000
117	A	144	LYS	1	0.948	0.964	45.863	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	145	PHE	0	0.014	0.003	40.470	0.005	0.005	0.000	0.000	0.000	0.000
119	A	146	ASP	-1	-0.822	-0.925	44.797	0.053	0.053	0.000	0.000	0.000	0.000
120	A	147	SER	0	-0.044	-0.001	46.694	0.003	0.003	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.012	-0.003	42.219	0.004	0.004	0.000	0.000	0.000	0.000
122	A	149	PHE	0	0.023	0.019	38.852	0.006	0.006	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.847	-0.912	42.039	0.073	0.073	0.000	0.000	0.000	0.000
124	A	151	SER	0	-0.037	-0.018	43.211	0.004	0.004	0.000	0.000	0.000	0.000
125	A	152	PHE	0	0.049	0.006	43.114	0.005	0.005	0.000	0.000	0.000	0.000
126	A	153	SER	0	-0.019	0.003	40.848	0.007	0.007	0.000	0.000	0.000	0.000
127	A	154	VAL	0	0.050	0.032	38.264	0.010	0.010	0.000	0.000	0.000	0.000
128	A	155	GLN	0	-0.051	-0.032	38.267	0.001	0.001	0.000	0.000	0.000	0.000
129	A	156	THR	0	0.002	-0.011	38.567	0.008	0.008	0.000	0.000	0.000	0.000
130	A	157	GLN	0	-0.007	0.003	35.695	0.004	0.004	0.000	0.000	0.000	0.000
131	A	158	VAL	0	0.035	0.021	34.064	0.012	0.012	0.000	0.000	0.000	0.000
132	A	159	GLN	0	-0.015	0.006	33.778	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.842	0.896	32.139	-0.250	-0.250	0.000	0.000	0.000	0.000
134	A	161	ALA	0	0.027	0.003	30.251	0.019	0.019	0.000	0.000	0.000	0.000
135	A	162	SER	0	0.015	-0.013	29.145	0.015	0.015	0.000	0.000	0.000	0.000
136	A	163	GLN	0	-0.002	0.012	29.637	0.016	0.016	0.000	0.000	0.000	0.000
137	A	164	LEU	0	-0.024	-0.018	27.442	0.018	0.018	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.016	0.003	25.179	0.031	0.031	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.937	-0.966	25.017	0.270	0.270	0.000	0.000	0.000	0.000
140	A	167	ALA	0	-0.055	-0.020	26.255	0.023	0.023	0.000	0.000	0.000	0.000
141	A	168	ALA	0	-0.026	-0.025	22.037	0.035	0.035	0.000	0.000	0.000	0.000
142	A	169	HIS	0	-0.037	-0.017	21.374	0.043	0.043	0.000	0.000	0.000	0.000
143	A	170	ILE	0	-0.053	-0.018	20.298	0.022	0.022	0.000	0.000	0.000	0.000
144	A	171	ASP	-1	-0.878	-0.939	17.836	0.383	0.383	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.012	-0.008	18.863	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.068	-0.017	19.613	0.018	0.018	0.000	0.000	0.000	0.000
147	A	174	PRO	0	0.004	-0.018	17.042	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	175	ALA	0	-0.005	-0.013	17.009	0.039	0.039	0.000	0.000	0.000	0.000
149	A	176	PHE	0	-0.001	0.002	16.054	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	177	ALA	0	0.032	0.032	17.720	0.091	0.091	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.016	-0.021	17.267	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	179	GLY	0	0.025	0.001	20.227	0.042	0.042	0.000	0.000	0.000	0.000
153	A	180	GLY	0	-0.008	0.005	22.997	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	181	ARG	1	0.911	0.956	20.950	-0.700	-0.700	0.000	0.000	0.000	0.000
155	A	182	TYR	0	0.014	0.012	16.459	0.017	0.017	0.000	0.000	0.000	0.000
156	A	183	MET	0	0.027	0.025	16.879	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	184	THR	0	0.030	-0.011	11.454	0.099	0.099	0.000	0.000	0.000	0.000
158	A	185	SER	0	0.075	0.029	12.527	-0.145	-0.145	0.000	0.000	0.000	0.000
159	A	186	PRO	0	0.047	0.024	11.387	0.172	0.172	0.000	0.000	0.000	0.000
160	A	187	VAL	0	0.020	0.009	9.678	0.044	0.044	0.000	0.000	0.000	0.000
161	A	188	LEU	0	-0.001	0.014	8.892	0.068	0.068	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.009	-0.004	7.232	0.719	0.719	0.000	0.000	0.000	0.000
163	A	190	GLY	0	0.027	0.016	4.910	0.146	0.146	0.000	0.000	0.000	0.000
164	A	191	ASN	0	-0.057	-0.042	5.954	-0.712	-0.712	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.853	-0.926	9.160	-0.557	-0.557	0.000	0.000	0.000	0.000
166	A	193	TYR	0	-0.025	-0.020	3.141	-1.773	-0.028	0.097	-0.728	-1.113	-0.004
167	A	194	ALA	0	-0.035	-0.018	7.725	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	195	GLY	0	-0.004	0.002	10.731	0.098	0.098	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.038	0.014	12.977	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	197	LEU	0	0.008	0.003	7.108	0.014	0.014	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.937	0.979	10.582	0.886	0.886	0.000	0.000	0.000	0.000
172	A	199	VAL	0	-0.004	-0.005	11.555	0.069	0.069	0.000	0.000	0.000	0.000
173	A	200	VAL	0	0.003	0.004	12.852	0.079	0.079	0.000	0.000	0.000	0.000
174	A	201	ASP	-1	-0.880	-0.939	9.654	-2.364	-2.364	0.000	0.000	0.000	0.000
175	A	202	GLN	0	-0.059	-0.045	13.188	0.092	0.092	0.000	0.000	0.000	0.000
176	A	203	LEU	0	0.010	0.012	16.394	0.090	0.090	0.000	0.000	0.000	0.000
177	A	204	ILE	0	0.007	0.027	13.507	0.085	0.085	0.000	0.000	0.000	0.000
178	A	205	VAL	0	-0.053	-0.019	15.965	0.015	0.015	0.000	0.000	0.000	0.000
179	A	206	GLN	0	0.043	0.021	18.456	0.044	0.044	0.000	0.000	0.000	0.000
180	A	207	SER	0	-0.093	-0.069	20.004	0.047	0.047	0.000	0.000	0.000	0.000
181	A	208	ARG	1	0.861	0.941	16.978	0.972	0.972	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-1.014	-1.004	22.593	-0.534	-0.534	0.000	0.000	0.000	0.000

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