FMO DATABASE

FMODB ID: YZMR2

Calculation Name: 4XHJ-H-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4XHJ

Chain ID: H

ChEMBL ID:

UniProt ID: Q775J3

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2115650.284832
FMO2-HF: Nuclear repulsion	2034605.031455
FMO2-HF: Total energy	-81045.253378
FMO2-MP2: Total energy	-81274.620872

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:GLN)

Summations of interaction energy for fragment #1(H:1: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.
-5.974	-2.61	0.266	-1.318	-2.312	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.022

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	-0.006	0.005	2.795	-5.371	-2.371	0.258	-1.206	-2.052	0.008
4	H	4	LEU	0	-0.008	-0.016	5.736	-0.151	-0.151	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.014	0.022	9.485	0.064	0.064	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.037	-0.031	11.655	-0.101	-0.101	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.068	-0.013	15.289	0.033	0.033	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.047	0.021	18.241	-0.030	-0.030	0.000	0.000	0.000	0.000
9	H	9	ALA	0	0.028	-0.027	19.319	0.019	0.019	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.938	-0.971	22.215	0.291	0.291	0.000	0.000	0.000	0.000
11	H	11	MET	0	0.023	0.029	25.832	-0.005	-0.005	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.897	0.951	28.485	-0.204	-0.204	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.968	0.987	31.750	-0.132	-0.132	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.053	0.007	34.783	0.005	0.005	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.011	0.014	36.411	-0.003	-0.003	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.040	-0.002	33.489	0.000	0.000	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.014	-0.024	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.051	-0.013	25.795	0.002	0.002	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.943	0.966	24.307	-0.216	-0.216	0.000	0.000	0.000	0.000
20	H	20	VAL	0	0.011	0.032	19.022	0.014	0.014	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.002	-0.006	18.075	-0.012	-0.012	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.044	-0.002	13.699	0.031	0.031	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.858	0.930	10.929	-0.632	-0.632	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.053	0.037	9.993	0.096	0.096	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.024	-0.034	5.975	0.194	0.194	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.040	0.023	3.542	-0.641	-0.445	0.009	-0.099	-0.107	0.000
27	H	27	TYR	0	0.002	-0.003	4.112	1.149	1.317	-0.001	-0.013	-0.153	0.000
28	H	28	THR	0	0.004	0.004	7.485	-0.143	-0.143	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.041	0.011	11.089	-0.027	-0.027	0.000	0.000	0.000	0.000
30	H	30	ILE	0	0.041	0.000	12.887	-0.014	-0.014	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.011	-0.001	14.286	-0.030	-0.030	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.035	-0.011	11.516	0.028	0.028	0.000	0.000	0.000	0.000
33	H	33	HIS	0	-0.047	-0.021	15.021	-0.001	-0.001	0.000	0.000	0.000	0.000
34	H	34	LEU	0	0.009	0.005	13.656	0.022	0.022	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.029	0.009	16.745	-0.037	-0.037	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.028	0.011	18.021	0.032	0.032	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.005	-0.002	19.875	-0.026	-0.026	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.864	0.962	20.855	-0.127	-0.127	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.007	-0.008	21.937	0.009	0.009	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.053	0.034	24.453	0.011	0.011	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.014	-0.011	26.923	0.000	0.000	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.001	0.009	27.230	-0.010	-0.010	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.019	0.000	27.941	-0.012	-0.012	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.027	0.007	26.103	0.007	0.007	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.021	-0.017	20.607	0.011	0.011	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.831	-0.924	24.470	0.114	0.114	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.043	-0.017	21.624	0.011	0.011	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.052	-0.025	23.907	-0.004	-0.004	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.089	0.021	23.717	-0.013	-0.013	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.050	-0.014	20.527	0.016	0.016	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.043	0.014	19.741	-0.011	-0.011	0.000	0.000	0.000	0.000
52	H	52	ASN	0	-0.025	-0.018	19.902	0.034	0.034	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.035	0.033	16.502	-0.015	-0.015	0.000	0.000	0.000	0.000
54	H	54	ASN	0	0.049	0.014	19.055	0.002	0.002	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.078	-0.023	20.710	-0.009	-0.009	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.003	-0.006	23.151	-0.008	-0.008	0.000	0.000	0.000	0.000
57	H	57	GLU	-1	-0.890	-0.934	24.529	0.132	0.132	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.066	-0.031	24.664	0.016	0.016	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.022	-0.013	25.583	-0.015	-0.015	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.085	0.039	26.219	0.017	0.017	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.046	0.026	28.577	-0.009	-0.009	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.049	0.000	30.096	0.000	0.000	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.921	0.978	31.821	-0.107	-0.107	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.003	-0.031	28.367	0.001	0.001	0.000	0.000	0.000	0.000
65	H	65	GLN	0	-0.026	0.014	31.427	0.005	0.005	0.000	0.000	0.000	0.000
66	H	66	ASP	-1	-0.834	-0.915	33.100	0.106	0.106	0.000	0.000	0.000	0.000
67	H	67	TRP	0	-0.084	-0.052	32.941	0.000	0.000	0.000	0.000	0.000	0.000
68	H	68	VAL	0	-0.018	-0.011	26.870	0.009	0.009	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.017	-0.004	28.144	-0.009	-0.009	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.043	-0.002	23.158	0.016	0.016	0.000	0.000	0.000	0.000
71	H	71	THR	0	0.022	0.008	23.488	-0.007	-0.007	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.839	0.914	18.935	-0.198	-0.198	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.836	-0.925	19.023	0.243	0.243	0.000	0.000	0.000	0.000
74	H	74	THR	0	-0.039	-0.040	17.778	0.024	0.024	0.000	0.000	0.000	0.000
75	H	75	SER	0	0.000	0.023	17.067	0.004	0.004	0.000	0.000	0.000	0.000
76	H	76	ILE	0	-0.007	0.008	15.870	0.019	0.019	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.032	-0.008	10.965	0.033	0.033	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.020	0.005	13.586	0.040	0.040	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.011	-0.003	16.201	-0.037	-0.037	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.005	-0.013	18.491	0.025	0.025	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.030	0.011	21.579	-0.024	-0.024	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.839	-0.942	23.545	0.187	0.187	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.002	0.002	27.116	-0.010	-0.010	0.000	0.000	0.000	0.000
84	H	84	ARG	1	0.940	0.970	29.283	-0.141	-0.141	0.000	0.000	0.000	0.000
85	H	85	LEU	0	-0.050	-0.019	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
86	H	86	ARG	1	0.989	0.994	33.274	-0.118	-0.118	0.000	0.000	0.000	0.000
87	H	87	SER	0	-0.099	-0.058	34.593	-0.008	-0.008	0.000	0.000	0.000	0.000
88	H	88	ASP	-1	-0.826	-0.896	34.606	0.101	0.101	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.941	-0.996	30.136	0.140	0.140	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.017	0.012	29.041	0.016	0.016	0.000	0.000	0.000	0.000
91	H	91	ALA	0	0.003	-0.002	25.727	-0.010	-0.010	0.000	0.000	0.000	0.000
92	H	92	VAL	0	0.003	0.011	20.125	0.013	0.013	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.015	-0.039	21.202	-0.015	-0.015	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.053	0.026	15.602	0.048	0.048	0.000	0.000	0.000	0.000
95	H	96	ALA	0	0.051	0.012	13.333	0.043	0.043	0.000	0.000	0.000	0.000
96	H	97	ARG	1	0.878	0.965	8.370	-0.547	-0.547	0.000	0.000	0.000	0.000
97	H	98	GLY	0	-0.012	-0.010	12.886	-0.025	-0.025	0.000	0.000	0.000	0.000
98	H	99	GLY	0	-0.038	-0.037	12.609	0.039	0.039	0.000	0.000	0.000	0.000
99	H	100	MET	0	-0.005	-0.007	13.458	0.008	0.008	0.000	0.000	0.000	0.000
100	H	101	THR	0	0.000	-0.002	16.500	-0.011	-0.011	0.000	0.000	0.000	0.000
101	H	102	MET	0	0.036	0.006	18.618	-0.004	-0.004	0.000	0.000	0.000	0.000
102	H	103	VAL	0	-0.006	0.009	20.361	-0.015	-0.015	0.000	0.000	0.000	0.000
103	H	104	ARG	1	0.907	0.957	19.855	-0.142	-0.142	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.052	0.016	20.024	-0.012	-0.012	0.000	0.000	0.000	0.000
105	H	106	VAL	0	0.008	0.018	15.219	-0.003	-0.003	0.000	0.000	0.000	0.000
106	H	107	MET	0	-0.020	0.000	14.831	0.022	0.022	0.000	0.000	0.000	0.000
107	H	108	MET	0	-0.042	-0.009	9.699	-0.035	-0.035	0.000	0.000	0.000	0.000
108	H	109	ASP	-1	-0.822	-0.911	7.115	0.372	0.372	0.000	0.000	0.000	0.000
109	H	110	TRP	0	0.019	-0.010	9.869	-0.007	-0.007	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.029	0.025	10.118	0.096	0.096	0.000	0.000	0.000	0.000
111	H	112	GLN	0	-0.007	0.010	12.015	0.045	0.045	0.000	0.000	0.000	0.000
112	H	113	GLY	0	0.003	-0.002	13.375	-0.063	-0.063	0.000	0.000	0.000	0.000
113	H	114	THR	0	-0.014	-0.017	16.840	0.040	0.040	0.000	0.000	0.000	0.000
114	H	115	LEU	0	-0.030	-0.007	19.716	-0.027	-0.027	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.006	0.004	23.120	0.004	0.004	0.000	0.000	0.000	0.000
116	H	117	THR	0	0.010	-0.008	26.081	-0.015	-0.015	0.000	0.000	0.000	0.000
117	H	118	VAL	0	0.005	0.009	29.551	0.001	0.001	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.039	0.009	32.719	-0.010	-0.010	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.045	0.001	35.883	0.005	0.005	0.000	0.000	0.000	0.000
120	H	121	ALA	0	-0.017	0.015	37.325	-0.002	-0.002	0.000	0.000	0.000	0.000
121	H	122	SER	0	-0.004	-0.011	37.007	0.006	0.006	0.000	0.000	0.000	0.000
122	H	123	THR	0	-0.023	-0.010	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
123	H	124	LYS	1	0.938	0.963	34.139	-0.119	-0.119	0.000	0.000	0.000	0.000
124	H	125	GLY	0	0.040	0.024	32.716	0.010	0.010	0.000	0.000	0.000	0.000
125	H	126	PRO	0	-0.002	-0.001	30.110	-0.009	-0.009	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.019	0.001	33.218	-0.003	-0.003	0.000	0.000	0.000	0.000
127	H	128	VAL	0	-0.003	-0.016	31.182	-0.002	-0.002	0.000	0.000	0.000	0.000
128	H	129	PHE	0	-0.024	-0.030	34.377	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	130	PRO	0	-0.055	-0.033	34.446	-0.002	-0.002	0.000	0.000	0.000	0.000
130	H	131	LEU	0	0.020	0.010	34.934	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	132	ALA	0	0.004	0.004	36.769	0.000	0.000	0.000	0.000	0.000	0.000
132	H	133	PRO	0	0.027	0.024	35.804	0.002	0.002	0.000	0.000	0.000	0.000
133	H	145	LEU	0	0.045	0.034	29.930	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	146	GLY	0	-0.078	-0.020	33.060	0.003	0.003	0.000	0.000	0.000	0.000
135	H	147	CYS	0	-0.060	-0.017	25.477	0.009	0.009	0.000	0.000	0.000	0.000
136	H	148	LEU	0	0.050	0.014	32.232	0.000	0.000	0.000	0.000	0.000	0.000
137	H	149	VAL	0	0.001	0.019	29.588	0.000	0.000	0.000	0.000	0.000	0.000
138	H	150	LYS	1	0.901	0.947	32.990	-0.090	-0.090	0.000	0.000	0.000	0.000
139	H	151	ASP	-1	-0.862	-0.935	35.703	0.094	0.094	0.000	0.000	0.000	0.000
140	H	152	TYR	0	-0.024	-0.013	29.644	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	153	PHE	0	0.006	0.000	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	154	PRO	0	-0.037	-0.015	29.421	0.002	0.002	0.000	0.000	0.000	0.000
143	H	155	GLU	-1	-0.770	-0.868	26.861	0.188	0.188	0.000	0.000	0.000	0.000
144	H	156	PRO	0	-0.011	-0.024	22.695	0.003	0.003	0.000	0.000	0.000	0.000
145	H	157	VAL	0	0.000	-0.012	25.177	0.000	0.000	0.000	0.000	0.000	0.000
146	H	158	THR	0	-0.019	0.000	19.779	0.009	0.009	0.000	0.000	0.000	0.000
147	H	159	VAL	0	-0.002	-0.013	22.359	-0.008	-0.008	0.000	0.000	0.000	0.000
148	H	160	SER	0	-0.008	0.004	19.026	0.021	0.021	0.000	0.000	0.000	0.000
149	H	161	TRP	0	0.045	0.011	21.013	-0.011	-0.011	0.000	0.000	0.000	0.000
150	H	162	ASN	0	0.031	0.001	20.771	0.006	0.006	0.000	0.000	0.000	0.000
151	H	163	SER	0	-0.016	-0.021	17.925	0.005	0.005	0.000	0.000	0.000	0.000
152	H	164	GLY	0	-0.015	-0.004	16.655	0.066	0.066	0.000	0.000	0.000	0.000
153	H	165	ALA	0	-0.020	0.004	16.335	-0.010	-0.010	0.000	0.000	0.000	0.000
154	H	166	LEU	0	-0.059	-0.020	18.162	-0.044	-0.044	0.000	0.000	0.000	0.000
155	H	167	THR	0	0.020	0.016	15.991	0.022	0.022	0.000	0.000	0.000	0.000
156	H	168	SER	0	0.002	-0.005	18.394	0.011	0.011	0.000	0.000	0.000	0.000
157	H	169	GLY	0	0.023	-0.005	21.284	0.007	0.007	0.000	0.000	0.000	0.000
158	H	170	VAL	0	-0.037	-0.012	21.036	0.004	0.004	0.000	0.000	0.000	0.000
159	H	171	HIS	0	0.006	0.008	23.909	0.007	0.007	0.000	0.000	0.000	0.000
160	H	172	THR	0	-0.023	-0.019	23.409	0.006	0.006	0.000	0.000	0.000	0.000
161	H	173	PHE	0	-0.020	-0.011	26.116	0.000	0.000	0.000	0.000	0.000	0.000
162	H	174	PRO	0	0.029	0.004	28.295	0.013	0.013	0.000	0.000	0.000	0.000
163	H	175	ALA	0	0.000	0.016	29.277	-0.007	-0.007	0.000	0.000	0.000	0.000
164	H	176	VAL	0	-0.007	0.001	31.053	-0.007	-0.007	0.000	0.000	0.000	0.000
165	H	177	LEU	0	-0.019	-0.027	34.292	0.004	0.004	0.000	0.000	0.000	0.000
166	H	178	GLN	0	-0.022	-0.002	36.698	-0.011	-0.011	0.000	0.000	0.000	0.000
167	H	179	SER	0	0.026	0.002	39.936	0.000	0.000	0.000	0.000	0.000	0.000
168	H	180	SER	0	-0.011	-0.009	41.281	0.000	0.000	0.000	0.000	0.000	0.000
169	H	181	GLY	0	0.017	0.016	39.836	0.001	0.001	0.000	0.000	0.000	0.000
170	H	182	LEU	0	-0.085	-0.034	36.802	0.008	0.008	0.000	0.000	0.000	0.000
171	H	183	TYR	0	0.014	0.010	31.219	-0.002	-0.002	0.000	0.000	0.000	0.000
172	H	184	SER	0	-0.041	-0.020	33.919	-0.003	-0.003	0.000	0.000	0.000	0.000
173	H	185	LEU	0	0.049	0.036	28.125	-0.004	-0.004	0.000	0.000	0.000	0.000
174	H	186	SER	0	0.024	0.002	31.803	0.002	0.002	0.000	0.000	0.000	0.000
175	H	187	SER	0	-0.008	-0.014	26.180	0.006	0.006	0.000	0.000	0.000	0.000
176	H	188	VAL	0	0.029	0.032	28.481	-0.005	-0.005	0.000	0.000	0.000	0.000
177	H	189	VAL	0	0.033	0.015	24.841	0.006	0.006	0.000	0.000	0.000	0.000
178	H	190	THR	0	-0.012	-0.008	25.925	-0.008	-0.008	0.000	0.000	0.000	0.000
179	H	191	VAL	0	-0.001	-0.002	28.668	0.001	0.001	0.000	0.000	0.000	0.000
180	H	192	PRO	0	-0.002	0.016	30.079	0.000	0.000	0.000	0.000	0.000	0.000
181	H	200	THR	0	0.009	0.005	30.241	0.002	0.002	0.000	0.000	0.000	0.000
182	H	201	TYR	0	0.000	-0.003	25.237	0.007	0.007	0.000	0.000	0.000	0.000
183	H	202	ILE	0	0.000	-0.009	25.057	-0.003	-0.003	0.000	0.000	0.000	0.000
184	H	204	ASN	0	0.038	0.009	22.085	0.010	0.010	0.000	0.000	0.000	0.000
185	H	205	VAL	0	0.037	0.025	23.616	0.018	0.018	0.000	0.000	0.000	0.000
186	H	206	ASN	0	-0.018	-0.017	20.840	-0.011	-0.011	0.000	0.000	0.000	0.000
187	H	207	HIS	0	0.029	0.015	24.339	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	208	LYS	1	0.924	0.954	21.264	-0.324	-0.324	0.000	0.000	0.000	0.000
189	H	209	PRO	0	-0.040	-0.014	24.880	0.000	0.000	0.000	0.000	0.000	0.000
190	H	210	SER	0	0.013	0.001	28.027	-0.002	-0.002	0.000	0.000	0.000	0.000
191	H	211	ASN	0	-0.081	-0.021	26.215	0.013	0.013	0.000	0.000	0.000	0.000
192	H	212	THR	0	0.021	0.019	27.378	-0.015	-0.015	0.000	0.000	0.000	0.000
193	H	213	LYS	1	0.950	0.963	22.114	-0.301	-0.301	0.000	0.000	0.000	0.000
194	H	214	VAL	0	-0.014	0.002	26.969	-0.014	-0.014	0.000	0.000	0.000	0.000
195	H	215	ASP	-1	-0.865	-0.924	26.199	0.199	0.199	0.000	0.000	0.000	0.000
196	H	216	LYS	1	0.897	0.942	28.606	-0.120	-0.120	0.000	0.000	0.000	0.000
197	H	217	ARG	1	0.869	0.916	29.988	-0.054	-0.054	0.000	0.000	0.000	0.000
198	H	218	VAL	0	-0.037	-0.016	30.738	-0.002	-0.002	0.000	0.000	0.000	0.000
199	H	219	GLU	-1	-0.805	-0.891	33.555	0.042	0.042	0.000	0.000	0.000	0.000
200	H	220	PRO	0	0.003	0.006	36.921	0.003	0.003	0.000	0.000	0.000	0.000
201	H	221	LYS	1	0.958	0.969	39.776	-0.056	-0.056	0.000	0.000	0.000	0.000
202	H	222	SER	0	0.005	0.008	42.846	-0.002	-0.002	0.000	0.000	0.000	0.000
203	H	223	CYS	0	-0.053	-0.024	44.840	0.003	0.003	0.000	0.000	0.000	0.000
204	H	224	ASP	-1	-0.920	-0.951	47.719	0.025	0.025	0.000	0.000	0.000	0.000

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