FMO DATABASE

FMODB ID: V56J1

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	OptHSide
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	-1669980.918823
FMO2-HF: Nuclear repulsion	1600488.284975
FMO2-HF: Total energy	-69492.633849
FMO2-MP2: Total energy	-69693.540424

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.
-64.622	-64.753	13.645	-7.058	-6.457	0.064

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 : -0.856 / q_NPA : -0.935

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	-0.059	-0.034	1.734	-30.910	-31.636	13.641	-6.837	-6.079	0.064
4	H	4	LEU	0	-0.018	-0.012	4.698	-5.427	-5.375	-0.001	-0.029	-0.021	0.000
5	H	5	LEU	0	0.022	0.027	7.271	-1.440	-1.440	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.751	-0.904	8.824	19.125	19.125	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.041	-0.029	12.476	0.059	0.059	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.041	0.020	15.383	-0.509	-0.509	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.005	0.013	18.483	-0.831	-0.831	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.018	0.003	20.328	0.068	0.068	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.059	-0.026	23.017	-0.229	-0.229	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.005	-0.001	26.657	-0.154	-0.154	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.022	0.013	29.083	-0.229	-0.229	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.022	-0.004	32.405	0.141	0.141	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.035	0.001	33.902	-0.234	-0.234	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.018	-0.003	31.673	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.031	-0.033	29.332	-0.005	-0.005	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.005	-0.007	23.785	0.081	0.081	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.873	0.963	21.262	-13.744	-13.744	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.007	0.016	18.362	0.390	0.390	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.024	-0.037	15.814	-0.299	-0.299	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.057	-0.019	13.041	0.330	0.330	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.006	0.024	10.248	-0.969	-0.969	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.019	0.011	8.576	2.317	2.317	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.029	0.008	3.422	-1.254	-0.977	0.000	-0.063	-0.215	0.000
26	H	26	GLY	0	0.037	0.026	3.858	2.898	3.015	0.006	-0.113	-0.010	0.000
27	H	27	PHE	0	-0.017	-0.014	4.536	-3.185	-3.036	-0.001	-0.016	-0.132	0.000
28	H	28	THR	0	0.018	0.012	8.021	0.191	0.191	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.074	0.032	11.611	-1.200	-1.200	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.008	-0.021	13.060	-0.720	-0.720	0.000	0.000	0.000	0.000
31	H	31	TYR	0	-0.020	-0.018	15.045	-0.949	-0.949	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.004	0.022	12.406	0.091	0.091	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.047	0.031	16.958	-0.284	-0.284	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.034	-0.006	12.843	1.114	1.114	0.000	0.000	0.000	0.000
35	H	35	GLN	0	0.045	0.006	16.676	-1.525	-1.525	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.002	-0.005	16.442	0.821	0.821	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.023	-0.015	18.643	-0.957	-0.957	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.815	0.894	19.199	-10.880	-10.880	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.027	0.009	20.552	0.315	0.315	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.034	0.021	22.895	0.157	0.157	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.019	0.006	25.332	0.081	0.081	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.012	0.012	26.201	-0.490	-0.490	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.890	0.950	27.349	-9.976	-9.976	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.043	0.018	25.426	0.338	0.338	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.016	-0.011	19.960	0.033	0.033	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.791	-0.863	23.519	10.664	10.664	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.023	-0.005	22.295	0.189	0.189	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.011	0.001	22.942	-0.530	-0.530	0.000	0.000	0.000	0.000
49	H	49	SER	0	-0.022	-0.052	23.040	-0.551	-0.551	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.021	-0.015	21.398	0.749	0.749	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.025	0.002	20.458	-0.633	-0.633	0.000	0.000	0.000	0.000
52	H	52	GLY	0	0.056	0.023	21.229	0.515	0.515	0.000	0.000	0.000	0.000
53	H	53	SER	0	0.022	0.010	19.656	0.347	0.347	0.000	0.000	0.000	0.000
54	H	54	SER	0	-0.017	-0.010	20.410	0.396	0.396	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.018	-0.006	22.526	-0.337	-0.337	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.025	0.003	23.851	-0.385	-0.385	0.000	0.000	0.000	0.000
57	H	57	VAL	0	0.020	0.009	26.539	-0.197	-0.197	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.032	0.008	25.882	0.417	0.417	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.014	0.015	26.608	-0.358	-0.358	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.063	0.046	26.662	0.526	0.526	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.080	0.048	28.011	-0.359	-0.359	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.836	-0.925	29.691	9.064	9.064	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.019	0.001	29.665	-0.216	-0.216	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.006	-0.010	27.265	-0.029	-0.029	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.806	0.905	30.458	-9.255	-9.255	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.004	0.009	32.181	-0.304	-0.304	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.725	0.834	30.661	-10.051	-10.051	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.015	-0.004	25.738	0.259	0.259	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.013	-0.011	26.911	-0.325	-0.325	0.000	0.000	0.000	0.000
70	H	70	ILE	0	-0.011	0.020	20.704	0.396	0.396	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.015	-0.017	22.231	-0.397	-0.397	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.820	0.891	16.549	-15.828	-15.828	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.750	-0.831	18.002	14.274	14.274	0.000	0.000	0.000	0.000
74	H	74	ASN	0	0.024	-0.012	16.426	1.421	1.421	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.093	-0.052	16.086	0.452	0.452	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.862	0.905	15.214	-14.499	-14.499	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.041	-0.007	11.324	1.360	1.360	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.002	0.003	12.162	1.601	1.601	0.000	0.000	0.000	0.000
79	H	79	LEU	0	-0.013	0.003	14.648	-1.377	-1.377	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.005	-0.028	16.765	0.082	0.082	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.033	0.008	19.729	-0.371	-0.371	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.056	-0.048	22.139	0.403	0.403	0.000	0.000	0.000	0.000
83	H	83	MET	0	0.000	0.014	23.043	-0.391	-0.391	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.083	0.041	26.757	0.133	0.133	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.014	-0.007	30.415	-0.181	-0.181	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.008	0.008	26.946	-0.092	-0.092	0.000	0.000	0.000	0.000
87	H	87	ARG	1	0.926	0.941	31.106	-9.337	-9.337	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.061	0.016	31.108	0.296	0.296	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.917	-0.943	31.155	9.393	9.393	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.744	-0.822	27.559	10.698	10.698	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.016	0.011	26.222	0.600	0.600	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.034	-0.020	23.491	-0.225	-0.225	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.021	0.004	17.533	0.136	0.136	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.076	-0.052	18.912	-0.360	-0.360	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.067	0.035	14.368	0.835	0.835	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.031	0.011	12.987	1.643	1.643	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.819	0.895	10.762	-24.419	-24.419	0.000	0.000	0.000	0.000
98	H	99	VAL	0	-0.024	-0.009	13.681	-0.151	-0.151	0.000	0.000	0.000	0.000
99	H	100	GLY	0	0.047	0.020	14.941	0.794	0.794	0.000	0.000	0.000	0.000
100	H	101	LEU	0	-0.045	-0.033	15.587	-0.929	-0.929	0.000	0.000	0.000	0.000
101	H	102	GLY	0	-0.003	-0.006	18.095	0.046	0.046	0.000	0.000	0.000	0.000
102	H	103	ASP	-1	-0.942	-0.960	19.729	12.956	12.956	0.000	0.000	0.000	0.000
103	H	104	ALA	0	-0.005	0.007	17.267	-0.139	-0.139	0.000	0.000	0.000	0.000
104	H	105	PHE	0	-0.035	-0.029	15.218	0.648	0.648	0.000	0.000	0.000	0.000
105	H	106	ASP	-1	-0.785	-0.874	11.694	22.132	22.132	0.000	0.000	0.000	0.000
106	H	107	ILE	0	-0.026	-0.004	6.965	1.846	1.846	0.000	0.000	0.000	0.000
107	H	108	TRP	0	-0.005	-0.022	9.642	-2.498	-2.498	0.000	0.000	0.000	0.000
108	H	109	GLY	0	0.046	0.033	9.306	2.756	2.756	0.000	0.000	0.000	0.000
109	H	110	GLN	0	-0.008	-0.011	9.072	1.127	1.127	0.000	0.000	0.000	0.000
110	H	111	GLY	0	-0.043	-0.034	10.848	-1.306	-1.306	0.000	0.000	0.000	0.000
111	H	112	THR	0	-0.022	-0.010	14.594	-1.204	-1.204	0.000	0.000	0.000	0.000
112	H	113	MET	0	-0.007	0.015	16.435	-0.513	-0.513	0.000	0.000	0.000	0.000
113	H	114	VAL	0	-0.003	0.001	19.964	-0.153	-0.153	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.024	-0.024	22.911	-0.349	-0.349	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.022	0.013	26.333	-0.076	-0.076	0.000	0.000	0.000	0.000
116	H	117	SER	0	-0.003	-0.001	29.724	-0.353	-0.353	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.041	-0.006	32.553	0.083	0.083	0.000	0.000	0.000	0.000
118	H	119	ALA	0	-0.042	0.001	35.611	-0.167	-0.167	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.035	0.018	34.545	0.374	0.374	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.034	-0.013	34.007	-0.015	-0.015	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.930	0.964	35.508	-7.937	-7.937	0.000	0.000	0.000	0.000
122	H	123	GLY	0	0.024	0.020	37.295	0.196	0.196	0.000	0.000	0.000	0.000
123	H	124	PRO	0	-0.015	-0.014	37.484	-0.121	-0.121	0.000	0.000	0.000	0.000
124	H	125	SER	0	-0.021	-0.002	39.529	-0.196	-0.196	0.000	0.000	0.000	0.000
125	H	126	VAL	0	0.035	0.018	41.201	0.046	0.046	0.000	0.000	0.000	0.000
126	H	127	PHE	0	-0.022	-0.014	43.759	-0.214	-0.214	0.000	0.000	0.000	0.000
127	H	128	PRO	0	-0.027	-0.010	45.944	0.106	0.106	0.000	0.000	0.000	0.000
128	H	129	LEU	0	0.014	0.011	44.550	-0.140	-0.140	0.000	0.000	0.000	0.000
129	H	130	ALA	0	0.011	0.011	48.581	-0.083	-0.083	0.000	0.000	0.000	0.000
130	H	131	PRO	0	0.009	0.010	50.411	0.072	0.072	0.000	0.000	0.000	0.000
131	H	144	GLY	0	0.062	0.032	43.614	0.002	0.002	0.000	0.000	0.000	0.000
132	H	201	CYS	0	-0.134	-0.070	40.550	-0.212	-0.212	0.000	0.000	0.000	0.000
133	H	146	LEU	0	0.030	0.014	41.045	0.118	0.118	0.000	0.000	0.000	0.000
134	H	147	VAL	0	-0.021	-0.009	36.931	-0.126	-0.126	0.000	0.000	0.000	0.000
135	H	148	LYS	1	0.903	0.944	38.839	-7.290	-7.290	0.000	0.000	0.000	0.000
136	H	149	ASP	-1	-0.902	-0.951	38.953	7.564	7.564	0.000	0.000	0.000	0.000
137	H	150	TYR	0	-0.024	-0.036	31.985	-0.197	-0.197	0.000	0.000	0.000	0.000
138	H	151	PHE	0	0.036	0.034	30.991	0.211	0.211	0.000	0.000	0.000	0.000
139	H	152	PRO	0	0.038	0.007	28.837	-0.216	-0.216	0.000	0.000	0.000	0.000
140	H	153	GLU	-1	-0.827	-0.900	27.790	10.421	10.421	0.000	0.000	0.000	0.000
141	H	154	PRO	0	-0.004	-0.004	26.069	0.232	0.232	0.000	0.000	0.000	0.000
142	H	155	VAL	0	0.014	-0.018	28.986	-0.148	-0.148	0.000	0.000	0.000	0.000
143	H	156	THR	0	-0.028	-0.010	30.236	0.127	0.127	0.000	0.000	0.000	0.000
144	H	157	VAL	0	-0.011	-0.013	32.020	-0.226	-0.226	0.000	0.000	0.000	0.000
145	H	158	SER	0	0.008	0.014	33.863	0.122	0.122	0.000	0.000	0.000	0.000
146	H	159	TRP	0	0.024	0.000	36.410	-0.294	-0.294	0.000	0.000	0.000	0.000
147	H	160	ASN	0	0.017	0.020	39.434	0.252	0.252	0.000	0.000	0.000	0.000
148	H	161	SER	0	0.013	0.015	37.857	0.079	0.079	0.000	0.000	0.000	0.000
149	H	169	HIS	0	0.030	0.028	34.148	0.212	0.212	0.000	0.000	0.000	0.000
150	H	170	THR	0	-0.047	-0.043	33.530	-0.344	-0.344	0.000	0.000	0.000	0.000
151	H	171	PHE	0	0.004	0.006	33.201	0.276	0.276	0.000	0.000	0.000	0.000
152	H	172	PRO	0	0.035	0.004	30.055	-0.027	-0.027	0.000	0.000	0.000	0.000
153	H	173	ALA	0	-0.008	0.008	31.930	-0.311	-0.311	0.000	0.000	0.000	0.000
154	H	174	VAL	0	-0.011	0.006	32.780	0.194	0.194	0.000	0.000	0.000	0.000
155	H	175	LEU	0	0.009	-0.003	31.337	0.017	0.017	0.000	0.000	0.000	0.000
156	H	176	GLN	0	-0.036	-0.029	34.422	-0.273	-0.273	0.000	0.000	0.000	0.000
157	H	177	SER	0	0.027	0.009	37.172	0.102	0.102	0.000	0.000	0.000	0.000
158	H	178	SER	0	-0.026	-0.013	39.606	0.014	0.014	0.000	0.000	0.000	0.000
159	H	179	GLY	0	0.013	0.008	35.331	0.025	0.025	0.000	0.000	0.000	0.000
160	H	180	LEU	0	-0.062	-0.020	34.546	0.218	0.218	0.000	0.000	0.000	0.000
161	H	181	TYR	0	0.073	0.042	29.267	0.051	0.051	0.000	0.000	0.000	0.000
162	H	182	SER	0	-0.051	-0.039	35.369	-0.341	-0.341	0.000	0.000	0.000	0.000
163	H	183	LEU	0	0.034	0.041	32.910	0.040	0.040	0.000	0.000	0.000	0.000
164	H	184	SER	0	0.032	0.010	36.550	-0.344	-0.344	0.000	0.000	0.000	0.000
165	H	185	SER	0	-0.022	-0.021	37.212	0.187	0.187	0.000	0.000	0.000	0.000
166	H	186	VAL	0	0.019	0.013	39.063	-0.245	-0.245	0.000	0.000	0.000	0.000
167	H	187	VAL	0	0.029	0.025	40.292	0.102	0.102	0.000	0.000	0.000	0.000
168	H	202	ASN	0	-0.047	-0.045	37.747	0.044	0.044	0.000	0.000	0.000	0.000
169	H	203	VAL	0	-0.005	-0.003	36.930	0.283	0.283	0.000	0.000	0.000	0.000
170	H	204	ASN	0	-0.026	-0.013	34.320	-0.140	-0.140	0.000	0.000	0.000	0.000
171	H	205	HIS	0	0.000	-0.018	32.400	0.086	0.086	0.000	0.000	0.000	0.000
172	H	206	LYS	1	0.970	0.967	28.578	-11.012	-11.012	0.000	0.000	0.000	0.000
173	H	207	PRO	0	0.022	0.022	29.327	-0.074	-0.074	0.000	0.000	0.000	0.000
174	H	208	SER	0	0.028	0.019	31.761	-0.153	-0.153	0.000	0.000	0.000	0.000
175	H	209	ASN	0	-0.077	-0.031	33.880	-0.175	-0.175	0.000	0.000	0.000	0.000
176	H	210	THR	0	-0.040	-0.011	36.141	-0.301	-0.301	0.000	0.000	0.000	0.000
177	H	211	LYS	1	0.965	0.977	35.909	-8.561	-8.561	0.000	0.000	0.000	0.000
178	H	212	VAL	0	0.020	0.017	39.382	-0.195	-0.195	0.000	0.000	0.000	0.000
179	H	213	ASP	-1	-0.833	-0.899	41.586	7.859	7.859	0.000	0.000	0.000	0.000
180	H	214	LYS	1	0.863	0.924	43.687	-6.883	-6.883	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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