FMO DATABASE

FMODB ID: YZMJ2

Calculation Name: 5CUS-H-Xray372

Preferred Name: Receptor tyrosine-protein kinase erbB-3

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 5CUS

Chain ID: H

ChEMBL ID: CHEMBL5838

UniProt ID: P21860

Base Structure: X-ray

Registration Date: 2023-06-26

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1669024.012017
FMO2-HF: Nuclear repulsion	1599531.978714
FMO2-HF: Total energy	-69492.033303
FMO2-MP2: Total energy	-69692.940364

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-43.081	-37.972	0.495	-2.482	-3.121	0.007

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.903 / q_NPA : -0.968

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	H	3	GLN	0	0.001	0.003	2.917	-14.002	-9.395	0.491	-2.308	-2.790	0.007
4	H	4	LEU	0	-0.031	-0.019	4.393	-4.022	-3.947	0.000	-0.025	-0.050	0.000
5	H	5	LEU	0	0.023	0.029	7.673	-1.149	-1.149	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.785	-0.938	9.333	18.538	18.538	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.052	-0.029	12.942	0.096	0.096	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.051	0.024	15.776	-0.488	-0.488	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.006	0.016	18.829	-0.801	-0.801	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.013	0.000	20.665	0.071	0.071	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.058	-0.025	23.273	-0.225	-0.225	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.011	-0.002	26.894	-0.142	-0.142	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.027	0.010	29.388	-0.270	-0.270	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.013	-0.007	32.770	0.147	0.147	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.026	0.005	34.308	-0.227	-0.227	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.023	-0.005	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.029	-0.032	29.802	-0.007	-0.007	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.003	-0.011	24.006	0.078	0.078	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.895	0.976	21.352	-13.493	-13.493	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.011	0.011	18.912	0.379	0.379	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.023	-0.034	15.724	-0.226	-0.226	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.048	-0.010	12.823	0.429	0.429	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.011	0.020	10.251	-0.834	-0.834	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.017	0.008	8.599	2.028	2.028	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.026	-0.015	4.391	1.388	1.587	-0.001	-0.023	-0.174	0.000
26	H	26	GLY	0	0.085	0.042	3.874	2.274	2.362	0.006	-0.112	0.018	0.000
27	H	27	PHE	0	-0.022	-0.012	4.559	-2.971	-2.831	-0.001	-0.014	-0.125	0.000
28	H	28	THR	0	0.026	0.011	8.033	0.164	0.164	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.071	0.026	11.629	-1.245	-1.245	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.002	-0.021	13.120	-0.688	-0.688	0.000	0.000	0.000	0.000
31	H	31	TYR	0	-0.013	-0.009	15.055	-0.992	-0.992	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.019	0.017	12.433	0.033	0.033	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.049	0.027	16.866	-0.210	-0.210	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.028	-0.005	12.428	1.040	1.040	0.000	0.000	0.000	0.000
35	H	35	GLN	0	0.056	0.008	16.515	-1.369	-1.369	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.007	0.002	17.057	0.783	0.783	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.009	-0.012	18.597	-0.902	-0.902	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.801	0.896	19.332	-10.698	-10.698	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.017	-0.004	20.959	0.211	0.211	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.043	0.024	23.223	0.163	0.163	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.015	0.005	25.505	0.092	0.092	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.012	0.013	26.374	-0.478	-0.478	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.891	0.950	27.669	-9.880	-9.880	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.034	0.014	25.523	0.330	0.330	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.018	-0.015	20.077	0.048	0.048	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.796	-0.875	23.493	10.509	10.509	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.030	-0.006	22.294	0.183	0.183	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.005	0.002	22.827	-0.532	-0.532	0.000	0.000	0.000	0.000
49	H	49	SER	0	-0.027	-0.059	22.872	-0.514	-0.514	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.012	0.007	21.260	0.652	0.652	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.000	0.014	20.156	-0.605	-0.605	0.000	0.000	0.000	0.000
52	H	52	GLY	0	0.053	0.015	21.049	0.498	0.498	0.000	0.000	0.000	0.000
53	H	53	SER	0	0.014	-0.001	19.781	0.387	0.387	0.000	0.000	0.000	0.000
54	H	54	SER	0	-0.007	-0.009	20.465	0.349	0.349	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.016	-0.009	22.566	-0.333	-0.333	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.025	0.004	23.898	-0.377	-0.377	0.000	0.000	0.000	0.000
57	H	57	VAL	0	0.019	0.005	26.391	-0.185	-0.185	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.052	0.016	25.684	0.621	0.621	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.051	-0.010	26.426	-0.296	-0.296	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.050	0.041	26.403	0.503	0.503	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.070	0.043	27.905	-0.341	-0.341	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.878	-0.962	29.538	8.957	8.957	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.015	0.000	30.355	-0.300	-0.300	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.010	0.002	27.371	-0.025	-0.025	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.905	0.971	30.546	-9.111	-9.111	0.000	0.000	0.000	0.000
66	H	66	GLY	0	-0.007	0.005	32.138	-0.290	-0.290	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.724	0.842	31.091	-9.908	-9.908	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.008	-0.004	26.021	0.238	0.238	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.022	-0.015	27.115	-0.338	-0.338	0.000	0.000	0.000	0.000
70	H	70	ILE	0	0.007	0.022	20.448	0.390	0.390	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.033	-0.017	22.244	-0.365	-0.365	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.819	0.914	16.408	-15.506	-15.506	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.768	-0.830	17.943	14.045	14.045	0.000	0.000	0.000	0.000
74	H	74	ASN	0	0.007	-0.022	16.482	1.384	1.384	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.097	-0.073	16.158	0.500	0.500	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.896	0.933	15.291	-14.289	-14.289	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.039	-0.002	11.343	1.327	1.327	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.014	-0.008	12.205	1.361	1.361	0.000	0.000	0.000	0.000
79	H	79	LEU	0	0.005	0.005	14.683	-1.246	-1.246	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.021	-0.031	16.787	0.190	0.190	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.028	0.005	19.743	-0.362	-0.362	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.055	-0.049	22.405	0.427	0.427	0.000	0.000	0.000	0.000
83	H	83	MET	0	-0.009	0.010	23.569	-0.412	-0.412	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.100	0.053	27.282	0.116	0.116	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.018	-0.012	30.936	-0.185	-0.185	0.000	0.000	0.000	0.000
86	H	86	LEU	0	0.000	0.008	27.442	-0.092	-0.092	0.000	0.000	0.000	0.000
87	H	87	ARG	1	0.966	0.980	31.552	-9.162	-9.162	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.064	0.019	31.494	0.286	0.286	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.945	-0.972	31.484	9.195	9.195	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.762	-0.848	28.040	10.531	10.531	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.035	0.000	26.554	0.546	0.546	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.030	-0.017	23.762	-0.211	-0.211	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.006	0.001	17.814	0.135	0.135	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.075	-0.050	19.332	-0.340	-0.340	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.081	0.047	14.396	0.777	0.777	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.036	0.018	12.815	1.527	1.527	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.814	0.885	10.514	-24.067	-24.067	0.000	0.000	0.000	0.000
98	H	99	VAL	0	-0.039	-0.008	13.590	-0.165	-0.165	0.000	0.000	0.000	0.000
99	H	100	GLY	0	0.056	0.020	15.021	0.767	0.767	0.000	0.000	0.000	0.000
100	H	101	LEU	0	-0.042	-0.032	15.652	-0.878	-0.878	0.000	0.000	0.000	0.000
101	H	102	GLY	0	0.000	-0.004	18.010	0.049	0.049	0.000	0.000	0.000	0.000
102	H	103	ASP	-1	-0.938	-0.959	19.839	12.628	12.628	0.000	0.000	0.000	0.000
103	H	104	ALA	0	-0.005	0.006	17.398	-0.136	-0.136	0.000	0.000	0.000	0.000
104	H	105	PHE	0	-0.031	-0.028	15.226	0.564	0.564	0.000	0.000	0.000	0.000
105	H	106	ASP	-1	-0.789	-0.868	11.794	21.911	21.911	0.000	0.000	0.000	0.000
106	H	107	ILE	0	-0.026	-0.006	7.110	1.773	1.773	0.000	0.000	0.000	0.000
107	H	108	TRP	0	-0.018	-0.028	9.635	-2.324	-2.324	0.000	0.000	0.000	0.000
108	H	109	GLY	0	0.048	0.025	9.205	2.472	2.472	0.000	0.000	0.000	0.000
109	H	110	GLN	0	-0.001	0.009	9.393	1.203	1.203	0.000	0.000	0.000	0.000
110	H	111	GLY	0	-0.021	-0.023	11.105	-1.144	-1.144	0.000	0.000	0.000	0.000
111	H	112	THR	0	-0.031	-0.010	14.865	-1.131	-1.131	0.000	0.000	0.000	0.000
112	H	113	MET	0	0.002	0.016	16.727	-0.488	-0.488	0.000	0.000	0.000	0.000
113	H	114	VAL	0	-0.011	-0.001	20.216	-0.140	-0.140	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.005	-0.021	23.229	-0.319	-0.319	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.025	0.016	26.606	-0.073	-0.073	0.000	0.000	0.000	0.000
116	H	117	SER	0	-0.012	-0.007	30.035	-0.346	-0.346	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.036	-0.005	32.810	-0.041	-0.041	0.000	0.000	0.000	0.000
118	H	119	ALA	0	-0.034	0.006	35.825	-0.159	-0.159	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.033	0.025	34.727	0.369	0.369	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.037	-0.023	34.064	-0.033	-0.033	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.943	0.970	35.597	-7.877	-7.877	0.000	0.000	0.000	0.000
122	H	123	GLY	0	0.014	0.013	37.301	0.197	0.197	0.000	0.000	0.000	0.000
123	H	124	PRO	0	-0.011	-0.015	37.264	-0.126	-0.126	0.000	0.000	0.000	0.000
124	H	125	SER	0	-0.021	0.001	39.471	-0.198	-0.198	0.000	0.000	0.000	0.000
125	H	126	VAL	0	0.017	0.007	41.157	0.050	0.050	0.000	0.000	0.000	0.000
126	H	127	PHE	0	-0.045	-0.037	43.637	-0.198	-0.198	0.000	0.000	0.000	0.000
127	H	128	PRO	0	-0.032	-0.010	45.798	0.108	0.108	0.000	0.000	0.000	0.000
128	H	129	LEU	0	0.005	0.007	44.463	-0.143	-0.143	0.000	0.000	0.000	0.000
129	H	130	ALA	0	0.012	0.010	48.402	-0.083	-0.083	0.000	0.000	0.000	0.000
130	H	131	PRO	0	0.005	0.009	50.193	0.073	0.073	0.000	0.000	0.000	0.000
131	H	144	GLY	0	0.059	0.031	43.367	0.002	0.002	0.000	0.000	0.000	0.000
132	H	201	CYS	0	-0.133	-0.071	40.287	-0.228	-0.228	0.000	0.000	0.000	0.000
133	H	146	LEU	0	0.022	0.012	40.900	0.118	0.118	0.000	0.000	0.000	0.000
134	H	147	VAL	0	-0.015	-0.002	36.672	-0.125	-0.125	0.000	0.000	0.000	0.000
135	H	148	LYS	1	0.995	0.983	38.758	-7.039	-7.039	0.000	0.000	0.000	0.000
136	H	149	ASP	-1	-0.949	-0.971	39.006	7.559	7.559	0.000	0.000	0.000	0.000
137	H	150	TYR	0	0.004	-0.006	32.028	-0.004	-0.004	0.000	0.000	0.000	0.000
138	H	151	PHE	0	0.033	0.029	31.004	0.208	0.208	0.000	0.000	0.000	0.000
139	H	152	PRO	0	0.034	0.003	28.913	-0.207	-0.207	0.000	0.000	0.000	0.000
140	H	153	GLU	-1	-0.890	-0.947	28.049	10.646	10.646	0.000	0.000	0.000	0.000
141	H	154	PRO	0	0.006	-0.007	25.792	0.221	0.221	0.000	0.000	0.000	0.000
142	H	155	VAL	0	-0.005	-0.018	28.891	-0.146	-0.146	0.000	0.000	0.000	0.000
143	H	156	THR	0	-0.031	-0.017	30.061	0.124	0.124	0.000	0.000	0.000	0.000
144	H	157	VAL	0	-0.008	-0.008	31.787	-0.218	-0.218	0.000	0.000	0.000	0.000
145	H	158	SER	0	0.004	0.011	33.559	0.132	0.132	0.000	0.000	0.000	0.000
146	H	159	TRP	0	0.030	0.004	36.094	-0.282	-0.282	0.000	0.000	0.000	0.000
147	H	160	ASN	0	-0.009	0.018	39.074	0.227	0.227	0.000	0.000	0.000	0.000
148	H	161	SER	0	0.028	0.009	37.122	-0.032	-0.032	0.000	0.000	0.000	0.000
149	H	169	HIS	0	-0.011	-0.014	33.577	0.255	0.255	0.000	0.000	0.000	0.000
150	H	170	THR	0	-0.023	-0.014	33.108	-0.348	-0.348	0.000	0.000	0.000	0.000
151	H	171	PHE	0	0.005	0.005	32.971	0.271	0.271	0.000	0.000	0.000	0.000
152	H	172	PRO	0	0.036	0.005	29.971	-0.031	-0.031	0.000	0.000	0.000	0.000
153	H	173	ALA	0	-0.020	0.000	31.809	-0.309	-0.309	0.000	0.000	0.000	0.000
154	H	174	VAL	0	0.008	0.022	32.747	0.187	0.187	0.000	0.000	0.000	0.000
155	H	175	LEU	0	0.018	-0.003	31.502	0.019	0.019	0.000	0.000	0.000	0.000
156	H	176	GLN	0	-0.031	-0.023	34.497	-0.272	-0.272	0.000	0.000	0.000	0.000
157	H	177	SER	0	0.027	0.011	37.304	0.105	0.105	0.000	0.000	0.000	0.000
158	H	178	SER	0	-0.032	-0.016	39.742	0.016	0.016	0.000	0.000	0.000	0.000
159	H	179	GLY	0	0.011	0.008	35.489	0.025	0.025	0.000	0.000	0.000	0.000
160	H	180	LEU	0	-0.067	-0.014	34.672	0.222	0.222	0.000	0.000	0.000	0.000
161	H	181	TYR	0	0.068	0.039	29.516	0.042	0.042	0.000	0.000	0.000	0.000
162	H	182	SER	0	-0.058	-0.046	35.386	-0.321	-0.321	0.000	0.000	0.000	0.000
163	H	183	LEU	0	0.009	0.024	32.708	0.061	0.061	0.000	0.000	0.000	0.000
164	H	184	SER	0	0.030	0.005	36.444	-0.342	-0.342	0.000	0.000	0.000	0.000
165	H	185	SER	0	-0.006	-0.004	37.022	0.181	0.181	0.000	0.000	0.000	0.000
166	H	186	VAL	0	0.030	0.019	38.837	-0.240	-0.240	0.000	0.000	0.000	0.000
167	H	187	VAL	0	0.022	0.019	39.993	0.100	0.100	0.000	0.000	0.000	0.000
168	H	202	ASN	0	-0.064	-0.048	37.555	-0.026	-0.026	0.000	0.000	0.000	0.000
169	H	203	VAL	0	0.009	0.002	36.627	0.274	0.274	0.000	0.000	0.000	0.000
170	H	204	ASN	0	-0.014	-0.007	33.995	-0.248	-0.248	0.000	0.000	0.000	0.000
171	H	205	HIS	0	0.011	-0.010	32.354	0.082	0.082	0.000	0.000	0.000	0.000
172	H	206	LYS	1	0.956	0.963	28.777	-10.843	-10.843	0.000	0.000	0.000	0.000
173	H	207	PRO	0	0.027	0.022	29.317	-0.087	-0.087	0.000	0.000	0.000	0.000
174	H	208	SER	0	0.024	0.013	31.732	-0.172	-0.172	0.000	0.000	0.000	0.000
175	H	209	ASN	0	-0.075	-0.026	33.934	-0.173	-0.173	0.000	0.000	0.000	0.000
176	H	210	THR	0	-0.031	-0.003	36.046	-0.285	-0.285	0.000	0.000	0.000	0.000
177	H	211	LYS	1	0.952	0.967	35.936	-8.417	-8.417	0.000	0.000	0.000	0.000
178	H	212	VAL	0	0.036	0.023	39.199	-0.185	-0.185	0.000	0.000	0.000	0.000
179	H	213	ASP	-1	-0.817	-0.885	41.388	7.812	7.812	0.000	0.000	0.000	0.000
180	H	214	LYS	1	0.920	0.962	43.460	-6.764	-6.764	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU)