FMO DATABASE

FMODB ID: 1738Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1673683.202923
FMO2-HF: Nuclear repulsion	1604190.072379
FMO2-HF: Total energy	-69493.130544
FMO2-MP2: Total energy	-69694.115609

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.
-77.112	-78.312	17.072	-8.554	-7.319	0.086

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 : -0.810 / q_NPA : -0.901

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	-0.049	-0.028	1.704	-35.148	-37.473	17.055	-8.086	-6.644	0.086
4	H	4	LEU	0	-0.013	-0.022	4.379	-8.656	-8.560	0.001	-0.064	-0.033	0.000
5	H	5	LEU	0	0.010	0.021	7.037	-0.385	-0.385	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.808	-0.923	8.660	19.316	19.316	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.041	-0.026	12.318	-0.050	-0.050	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.040	0.010	15.502	-0.383	-0.383	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.004	0.014	18.464	-0.834	-0.834	0.000	0.000	0.000	0.000
10	H	10	GLY	0	-0.007	-0.007	20.255	0.071	0.071	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.051	-0.019	23.050	-0.215	-0.215	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.007	0.001	26.671	-0.122	-0.122	0.000	0.000	0.000	0.000
13	H	13	GLN	0	-0.002	-0.001	29.285	-0.249	-0.249	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.020	-0.007	32.541	0.145	0.145	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.029	0.000	34.224	-0.209	-0.209	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.001	0.007	31.782	-0.009	-0.009	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.041	-0.035	29.227	-0.062	-0.062	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.007	0.002	23.802	0.026	0.026	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.878	0.953	20.839	-14.293	-14.293	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.003	0.028	18.113	0.470	0.470	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.004	-0.022	15.777	-0.573	-0.573	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.059	-0.015	12.311	0.580	0.580	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.031	0.039	10.081	-1.051	-1.051	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.009	0.003	8.264	2.112	2.112	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.021	-0.019	2.953	-2.135	-1.415	0.012	-0.305	-0.427	0.000
26	H	26	GLY	0	0.031	0.009	3.788	1.717	1.874	0.005	-0.083	-0.079	0.000
27	H	27	PHE	0	-0.001	-0.004	4.566	-3.524	-3.372	-0.001	-0.016	-0.136	0.000
28	H	28	THR	0	0.021	0.013	8.275	0.357	0.357	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.063	0.034	11.428	-1.531	-1.531	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.002	-0.022	12.892	-0.728	-0.728	0.000	0.000	0.000	0.000
31	H	31	TYR	0	0.004	0.001	15.298	-0.922	-0.922	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.005	0.033	12.625	-0.203	-0.203	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.054	0.033	17.021	-0.111	-0.111	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.040	-0.005	12.851	1.106	1.106	0.000	0.000	0.000	0.000
35	H	35	GLN	0	0.047	0.010	16.884	-1.661	-1.661	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.008	-0.006	15.950	1.076	1.076	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.009	-0.003	18.413	-1.039	-1.039	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.802	0.870	19.125	-11.135	-11.135	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.005	0.002	20.717	0.334	0.334	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.047	0.035	22.853	0.165	0.165	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.003	-0.006	25.643	0.102	0.102	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.022	0.012	26.528	-0.461	-0.461	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.884	0.948	26.841	-10.294	-10.294	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.051	0.025	25.013	0.386	0.386	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.012	-0.006	19.487	0.002	0.002	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.796	-0.852	23.178	10.825	10.825	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.005	-0.003	22.046	0.203	0.203	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.010	-0.001	22.583	-0.566	-0.566	0.000	0.000	0.000	0.000
49	H	49	SER	0	-0.011	-0.040	22.864	-0.523	-0.523	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.026	-0.009	21.567	0.766	0.766	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.011	-0.005	20.262	-0.645	-0.645	0.000	0.000	0.000	0.000
52	H	52	GLY	0	0.052	0.025	21.169	0.620	0.620	0.000	0.000	0.000	0.000
53	H	53	SER	0	-0.031	-0.026	19.489	0.209	0.209	0.000	0.000	0.000	0.000
54	H	54	SER	0	0.006	-0.004	20.162	0.381	0.381	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.030	-0.013	22.377	-0.412	-0.412	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.018	-0.002	23.663	-0.220	-0.220	0.000	0.000	0.000	0.000
57	H	57	VAL	0	0.005	0.013	26.490	-0.328	-0.328	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.050	0.022	25.721	0.452	0.452	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.035	-0.009	26.328	-0.531	-0.531	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.050	0.033	26.384	0.544	0.544	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.071	0.046	27.635	-0.418	-0.418	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.830	-0.921	29.380	9.263	9.263	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.029	-0.013	28.968	-0.231	-0.231	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.006	-0.008	26.836	-0.054	-0.054	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.811	0.902	30.064	-9.398	-9.398	0.000	0.000	0.000	0.000
66	H	66	GLY	0	-0.003	0.007	31.755	-0.283	-0.283	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.731	0.838	30.270	-10.194	-10.194	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.015	-0.003	25.267	0.215	0.215	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.044	-0.033	26.474	-0.396	-0.396	0.000	0.000	0.000	0.000
70	H	70	ILE	0	-0.004	0.021	20.207	0.388	0.388	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.015	-0.019	21.791	-0.448	-0.448	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.809	0.890	16.464	-16.162	-16.162	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.759	-0.833	17.718	14.436	14.436	0.000	0.000	0.000	0.000
74	H	74	ASN	0	0.037	0.002	16.357	1.576	1.576	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.084	-0.052	16.277	0.297	0.297	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.842	0.895	14.628	-14.892	-14.892	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.021	0.006	10.801	0.867	0.867	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.035	0.011	11.713	2.026	2.026	0.000	0.000	0.000	0.000
79	H	79	LEU	0	-0.022	-0.003	14.208	-1.533	-1.533	0.000	0.000	0.000	0.000
80	H	80	TYR	0	0.001	-0.024	16.500	0.274	0.274	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.024	0.008	19.203	-0.403	-0.403	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.031	-0.011	21.755	0.442	0.442	0.000	0.000	0.000	0.000
83	H	83	MET	0	-0.018	-0.002	23.001	-0.132	-0.132	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.082	0.031	26.761	0.136	0.136	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.010	-0.003	30.459	-0.174	-0.174	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.005	0.010	26.955	-0.072	-0.072	0.000	0.000	0.000	0.000
87	H	87	ARG	1	0.893	0.928	31.082	-9.475	-9.475	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.055	0.023	30.998	0.307	0.307	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.864	-0.928	30.731	9.621	9.621	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.750	-0.823	27.198	10.952	10.952	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.026	-0.007	25.925	0.598	0.598	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.023	-0.016	23.242	-0.258	-0.258	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.053	0.034	17.579	0.214	0.214	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.058	-0.046	18.373	-0.811	-0.811	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.027	0.004	14.257	0.898	0.898	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.027	-0.001	13.078	1.427	1.427	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.803	0.873	10.313	-25.499	-25.499	0.000	0.000	0.000	0.000
98	H	99	VAL	0	-0.031	-0.007	14.004	-0.115	-0.115	0.000	0.000	0.000	0.000
99	H	100	GLY	0	0.055	0.025	15.095	0.753	0.753	0.000	0.000	0.000	0.000
100	H	101	LEU	0	-0.053	-0.038	15.744	-0.946	-0.946	0.000	0.000	0.000	0.000
101	H	102	GLY	0	0.009	0.004	18.314	-0.043	-0.043	0.000	0.000	0.000	0.000
102	H	103	ASP	-1	-0.931	-0.967	19.824	13.238	13.238	0.000	0.000	0.000	0.000
103	H	104	ALA	0	-0.003	0.004	17.787	0.137	0.137	0.000	0.000	0.000	0.000
104	H	105	PHE	0	-0.040	-0.027	15.900	0.621	0.621	0.000	0.000	0.000	0.000
105	H	106	ASP	-1	-0.770	-0.851	12.421	22.587	22.587	0.000	0.000	0.000	0.000
106	H	107	ILE	0	-0.033	-0.003	7.083	1.951	1.951	0.000	0.000	0.000	0.000
107	H	108	TRP	0	-0.010	-0.028	9.683	-2.881	-2.881	0.000	0.000	0.000	0.000
108	H	109	GLY	0	0.034	0.026	9.023	3.176	3.176	0.000	0.000	0.000	0.000
109	H	110	GLN	0	0.004	-0.003	9.362	0.597	0.597	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.005	-0.002	11.112	-1.264	-1.264	0.000	0.000	0.000	0.000
111	H	112	THR	0	-0.053	-0.039	14.437	-1.538	-1.538	0.000	0.000	0.000	0.000
112	H	113	MET	0	-0.005	0.017	16.338	-0.704	-0.704	0.000	0.000	0.000	0.000
113	H	114	VAL	0	0.018	0.019	19.832	-0.120	-0.120	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.070	-0.048	23.051	-0.295	-0.295	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.029	0.021	26.600	-0.039	-0.039	0.000	0.000	0.000	0.000
116	H	117	SER	0	0.005	-0.003	29.916	-0.389	-0.389	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.047	0.001	32.839	0.080	0.080	0.000	0.000	0.000	0.000
118	H	119	ALA	0	-0.042	0.005	35.125	-0.210	-0.210	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.037	0.011	34.513	0.356	0.356	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.062	-0.040	33.955	-0.081	-0.081	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.848	0.915	35.455	-8.012	-8.012	0.000	0.000	0.000	0.000
122	H	123	GLY	0	0.064	0.033	37.405	0.181	0.181	0.000	0.000	0.000	0.000
123	H	124	PRO	0	-0.029	-0.017	37.481	-0.142	-0.142	0.000	0.000	0.000	0.000
124	H	125	SER	0	-0.011	-0.004	39.724	-0.223	-0.223	0.000	0.000	0.000	0.000
125	H	126	VAL	0	0.027	0.017	41.119	0.010	0.010	0.000	0.000	0.000	0.000
126	H	127	PHE	0	-0.012	-0.006	43.649	-0.223	-0.223	0.000	0.000	0.000	0.000
127	H	128	PRO	0	0.008	0.008	45.641	0.136	0.136	0.000	0.000	0.000	0.000
128	H	129	LEU	0	-0.018	-0.008	44.557	-0.107	-0.107	0.000	0.000	0.000	0.000
129	H	130	ALA	0	0.019	0.011	48.591	-0.071	-0.071	0.000	0.000	0.000	0.000
130	H	131	PRO	0	-0.004	0.004	50.689	0.065	0.065	0.000	0.000	0.000	0.000
131	H	144	GLY	0	0.074	0.038	44.156	0.013	0.013	0.000	0.000	0.000	0.000
132	H	201	CYS	0	-0.117	-0.056	41.158	-0.252	-0.252	0.000	0.000	0.000	0.000
133	H	146	LEU	0	0.024	0.026	41.157	0.190	0.190	0.000	0.000	0.000	0.000
134	H	147	VAL	0	-0.015	-0.011	37.382	-0.141	-0.141	0.000	0.000	0.000	0.000
135	H	148	LYS	1	0.875	0.922	38.906	-7.321	-7.321	0.000	0.000	0.000	0.000
136	H	149	ASP	-1	-0.857	-0.920	39.320	7.655	7.655	0.000	0.000	0.000	0.000
137	H	150	TYR	0	0.012	-0.008	32.421	-0.283	-0.283	0.000	0.000	0.000	0.000
138	H	151	PHE	0	0.052	0.026	31.250	0.177	0.177	0.000	0.000	0.000	0.000
139	H	152	PRO	0	0.034	0.020	29.012	-0.212	-0.212	0.000	0.000	0.000	0.000
140	H	153	GLU	-1	-0.788	-0.877	28.002	10.279	10.279	0.000	0.000	0.000	0.000
141	H	154	PRO	0	-0.026	-0.004	26.502	0.230	0.230	0.000	0.000	0.000	0.000
142	H	155	VAL	0	-0.005	-0.023	29.275	-0.176	-0.176	0.000	0.000	0.000	0.000
143	H	156	THR	0	-0.034	-0.007	30.827	0.242	0.242	0.000	0.000	0.000	0.000
144	H	157	VAL	0	-0.018	-0.020	32.490	-0.274	-0.274	0.000	0.000	0.000	0.000
145	H	158	SER	0	0.022	0.019	34.582	0.173	0.173	0.000	0.000	0.000	0.000
146	H	159	TRP	0	0.041	0.007	37.063	-0.342	-0.342	0.000	0.000	0.000	0.000
147	H	160	ASN	0	0.018	0.024	40.076	0.232	0.232	0.000	0.000	0.000	0.000
148	H	161	SER	0	-0.015	-0.003	38.167	0.097	0.097	0.000	0.000	0.000	0.000
149	H	169	HIS	0	0.018	0.018	34.661	0.197	0.197	0.000	0.000	0.000	0.000
150	H	170	THR	0	-0.038	-0.031	33.888	-0.347	-0.347	0.000	0.000	0.000	0.000
151	H	171	PHE	0	-0.003	0.004	33.647	0.257	0.257	0.000	0.000	0.000	0.000
152	H	172	PRO	0	0.028	-0.002	30.397	0.048	0.048	0.000	0.000	0.000	0.000
153	H	173	ALA	0	-0.010	0.007	31.744	-0.336	-0.336	0.000	0.000	0.000	0.000
154	H	174	VAL	0	-0.030	-0.010	33.045	0.157	0.157	0.000	0.000	0.000	0.000
155	H	175	LEU	0	-0.016	-0.008	31.705	-0.049	-0.049	0.000	0.000	0.000	0.000
156	H	176	GLN	0	-0.012	-0.020	34.637	-0.303	-0.303	0.000	0.000	0.000	0.000
157	H	177	SER	0	0.014	-0.004	37.434	0.107	0.107	0.000	0.000	0.000	0.000
158	H	178	SER	0	-0.011	-0.003	39.869	0.022	0.022	0.000	0.000	0.000	0.000
159	H	179	GLY	0	0.002	0.003	35.400	0.022	0.022	0.000	0.000	0.000	0.000
160	H	180	LEU	0	-0.048	-0.015	34.465	0.262	0.262	0.000	0.000	0.000	0.000
161	H	181	TYR	0	0.055	0.033	29.238	0.055	0.055	0.000	0.000	0.000	0.000
162	H	182	SER	0	-0.045	-0.029	35.359	-0.420	-0.420	0.000	0.000	0.000	0.000
163	H	183	LEU	0	0.052	0.051	33.012	0.083	0.083	0.000	0.000	0.000	0.000
164	H	184	SER	0	0.026	0.003	36.759	-0.342	-0.342	0.000	0.000	0.000	0.000
165	H	185	SER	0	-0.022	-0.016	37.454	0.176	0.176	0.000	0.000	0.000	0.000
166	H	186	VAL	0	0.025	0.013	39.236	-0.267	-0.267	0.000	0.000	0.000	0.000
167	H	187	VAL	0	0.036	0.030	40.471	0.117	0.117	0.000	0.000	0.000	0.000
168	H	202	ASN	0	-0.035	-0.044	38.371	0.056	0.056	0.000	0.000	0.000	0.000
169	H	203	VAL	0	-0.016	-0.014	37.459	0.261	0.261	0.000	0.000	0.000	0.000
170	H	204	ASN	0	-0.029	-0.020	34.484	-0.037	-0.037	0.000	0.000	0.000	0.000
171	H	205	HIS	0	0.020	-0.008	32.829	0.140	0.140	0.000	0.000	0.000	0.000
172	H	206	LYS	1	0.967	0.972	29.153	-10.970	-10.970	0.000	0.000	0.000	0.000
173	H	207	PRO	0	0.027	0.023	29.508	-0.105	-0.105	0.000	0.000	0.000	0.000
174	H	208	SER	0	0.031	0.036	31.962	-0.141	-0.141	0.000	0.000	0.000	0.000
175	H	209	ASN	0	-0.056	-0.032	34.132	-0.214	-0.214	0.000	0.000	0.000	0.000
176	H	210	THR	0	-0.036	0.000	36.220	-0.278	-0.278	0.000	0.000	0.000	0.000
177	H	211	LYS	1	0.936	0.961	36.001	-8.637	-8.637	0.000	0.000	0.000	0.000
178	H	212	VAL	0	0.001	0.004	39.516	-0.214	-0.214	0.000	0.000	0.000	0.000
179	H	213	ASP	-1	-0.819	-0.895	41.518	7.942	7.942	0.000	0.000	0.000	0.000
180	H	214	LYS	1	0.860	0.924	43.828	-6.987	-6.987	0.000	0.000	0.000	0.000

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