FMO DATABASE

FMODB ID: V56Y1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2117391.044846
FMO2-HF: Nuclear repulsion	2036345.003117
FMO2-HF: Total energy	-81046.04173
FMO2-MP2: Total energy	-81275.424822

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.
-8.017	-3.729	1.35	-2.26	-3.378	0.018

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 : 0.047 / q_NPA : 0.017

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	-0.019	-0.003	2.410	-7.672	-3.773	1.340	-2.132	-3.107	0.018
4	H	4	LEU	0	-0.007	-0.008	5.609	-0.524	-0.524	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.004	0.010	9.285	0.209	0.209	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.024	-0.025	11.531	-0.160	-0.160	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.041	0.002	15.169	0.065	0.065	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.029	0.008	18.121	-0.043	-0.043	0.000	0.000	0.000	0.000
9	H	9	ALA	0	0.020	-0.026	19.216	0.038	0.038	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.930	-0.968	22.112	0.271	0.271	0.000	0.000	0.000	0.000
11	H	11	MET	0	0.006	0.020	25.724	-0.002	-0.002	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.911	0.957	28.159	-0.187	-0.187	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.949	0.983	31.637	-0.121	-0.121	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.053	0.006	34.668	0.002	0.002	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.015	0.012	36.289	-0.003	-0.003	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.042	-0.003	33.435	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.011	-0.042	31.322	-0.003	-0.003	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.060	-0.017	25.738	0.005	0.005	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.899	0.928	24.227	-0.109	-0.109	0.000	0.000	0.000	0.000
20	H	20	VAL	0	0.005	0.024	18.912	0.021	0.021	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.001	-0.006	18.076	-0.034	-0.034	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.081	-0.006	13.903	0.032	0.032	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.859	0.926	11.029	-0.145	-0.145	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.048	0.034	10.009	0.121	0.121	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.023	-0.010	5.673	0.366	0.366	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.010	0.011	3.562	-0.655	-0.446	0.011	-0.099	-0.121	0.000
27	H	27	TYR	0	0.018	0.002	4.201	0.053	0.233	-0.001	-0.029	-0.150	0.000
28	H	28	THR	0	0.002	0.002	6.955	0.182	0.182	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.026	0.015	10.627	0.053	0.053	0.000	0.000	0.000	0.000
30	H	30	ILE	0	0.036	-0.003	12.655	0.045	0.045	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.010	-0.002	13.722	0.043	0.043	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.038	-0.013	10.640	-0.037	-0.037	0.000	0.000	0.000	0.000
33	H	33	HIS	0	-0.046	-0.022	14.444	0.006	0.006	0.000	0.000	0.000	0.000
34	H	34	LEU	0	0.000	0.000	13.628	-0.028	-0.028	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.018	0.007	16.759	0.029	0.029	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.029	0.008	17.943	0.044	0.044	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.013	-0.003	19.735	-0.022	-0.022	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.808	0.894	20.768	-0.093	-0.093	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.007	-0.012	21.787	0.012	0.012	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.047	0.034	24.382	0.016	0.016	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.022	-0.008	26.860	0.008	0.008	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.004	0.006	27.185	-0.015	-0.015	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.019	-0.001	27.894	-0.019	-0.019	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.037	0.017	26.059	0.016	0.016	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.015	-0.010	20.540	0.008	0.008	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.743	-0.862	24.413	0.082	0.082	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.029	-0.008	21.556	0.013	0.013	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.044	-0.025	23.817	-0.001	-0.001	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.083	0.020	23.733	-0.010	-0.010	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.042	-0.008	20.651	0.005	0.005	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.024	0.007	19.712	0.002	0.002	0.000	0.000	0.000	0.000
52	H	52	ASN	0	-0.019	-0.004	19.723	-0.035	-0.035	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.041	0.029	15.977	0.025	0.025	0.000	0.000	0.000	0.000
54	H	54	ASN	0	0.033	0.024	18.762	-0.001	-0.001	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.046	-0.021	20.331	0.018	0.018	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.020	-0.016	22.787	0.008	0.008	0.000	0.000	0.000	0.000
57	H	57	GLU	-1	-0.847	-0.905	24.266	-0.013	-0.013	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.103	-0.057	24.406	-0.003	-0.003	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.004	-0.005	25.592	0.003	0.003	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.076	0.026	26.234	0.011	0.011	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.021	0.018	28.464	-0.005	-0.005	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.056	0.003	30.113	0.005	0.005	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.849	0.920	31.349	-0.087	-0.087	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.016	-0.033	28.315	0.005	0.005	0.000	0.000	0.000	0.000
65	H	65	GLN	0	-0.041	0.004	31.323	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	66	ASP	-1	-0.831	-0.910	33.100	0.034	0.034	0.000	0.000	0.000	0.000
67	H	67	TRP	0	-0.043	-0.033	32.894	0.003	0.003	0.000	0.000	0.000	0.000
68	H	68	VAL	0	-0.026	-0.018	26.777	0.012	0.012	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.002	0.004	28.168	-0.009	-0.009	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.031	0.003	23.201	0.010	0.010	0.000	0.000	0.000	0.000
71	H	71	THR	0	0.023	0.006	23.481	-0.011	-0.011	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.842	0.911	19.005	0.079	0.079	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.810	-0.884	19.143	-0.004	-0.004	0.000	0.000	0.000	0.000
74	H	74	THR	0	-0.024	-0.034	17.901	-0.007	-0.007	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.014	-0.009	17.192	-0.039	-0.039	0.000	0.000	0.000	0.000
76	H	76	ILE	0	-0.030	-0.010	15.941	-0.024	-0.024	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.030	-0.014	12.448	0.013	0.013	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.038	0.015	13.698	0.001	0.001	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.001	-0.009	16.311	-0.036	-0.036	0.000	0.000	0.000	0.000
80	H	80	TYR	0	0.011	-0.004	18.491	0.060	0.060	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.024	0.013	21.445	-0.027	-0.027	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.783	-0.882	23.418	0.107	0.107	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.018	0.009	26.988	-0.011	-0.011	0.000	0.000	0.000	0.000
84	H	84	ARG	1	0.900	0.954	29.161	-0.071	-0.071	0.000	0.000	0.000	0.000
85	H	85	LEU	0	-0.064	-0.026	29.291	0.000	0.000	0.000	0.000	0.000	0.000
86	H	86	ARG	1	0.944	0.970	33.092	-0.083	-0.083	0.000	0.000	0.000	0.000
87	H	87	SER	0	-0.090	-0.050	34.502	-0.004	-0.004	0.000	0.000	0.000	0.000
88	H	88	ASP	-1	-0.841	-0.901	34.515	0.097	0.097	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.871	-0.924	30.072	0.111	0.111	0.000	0.000	0.000	0.000
90	H	90	THR	0	0.007	0.023	28.944	0.015	0.015	0.000	0.000	0.000	0.000
91	H	91	ALA	0	0.004	-0.001	25.687	-0.007	-0.007	0.000	0.000	0.000	0.000
92	H	92	VAL	0	0.005	0.008	20.009	0.011	0.011	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.018	-0.042	21.105	-0.027	-0.027	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.017	0.021	15.839	0.059	0.059	0.000	0.000	0.000	0.000
95	H	96	ALA	0	0.047	0.005	13.247	0.071	0.071	0.000	0.000	0.000	0.000
96	H	97	ARG	1	0.815	0.916	8.297	0.579	0.579	0.000	0.000	0.000	0.000
97	H	98	GLY	0	-0.011	-0.011	12.900	0.025	0.025	0.000	0.000	0.000	0.000
98	H	99	GLY	0	-0.022	-0.020	12.612	-0.069	-0.069	0.000	0.000	0.000	0.000
99	H	100	MET	0	0.004	-0.001	13.466	-0.039	-0.039	0.000	0.000	0.000	0.000
100	H	101	THR	0	0.023	0.009	15.805	0.023	0.023	0.000	0.000	0.000	0.000
101	H	102	MET	0	0.020	0.005	18.218	0.015	0.015	0.000	0.000	0.000	0.000
102	H	103	VAL	0	0.001	0.010	20.314	0.016	0.016	0.000	0.000	0.000	0.000
103	H	104	ARG	1	0.875	0.938	19.863	0.094	0.094	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.053	0.013	20.019	0.007	0.007	0.000	0.000	0.000	0.000
105	H	106	VAL	0	0.007	0.018	15.205	0.020	0.020	0.000	0.000	0.000	0.000
106	H	107	MET	0	-0.012	0.004	14.837	-0.037	-0.037	0.000	0.000	0.000	0.000
107	H	108	MET	0	-0.035	-0.008	9.722	0.051	0.051	0.000	0.000	0.000	0.000
108	H	109	ASP	-1	-0.767	-0.873	6.976	-0.399	-0.399	0.000	0.000	0.000	0.000
109	H	110	TRP	0	0.016	-0.012	9.887	-0.087	-0.087	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.029	0.024	10.039	0.163	0.163	0.000	0.000	0.000	0.000
111	H	112	GLN	0	0.001	0.010	11.894	0.063	0.063	0.000	0.000	0.000	0.000
112	H	113	GLY	0	-0.008	0.004	13.295	-0.065	-0.065	0.000	0.000	0.000	0.000
113	H	114	THR	0	-0.029	-0.019	16.752	0.040	0.040	0.000	0.000	0.000	0.000
114	H	115	LEU	0	-0.028	-0.005	19.617	-0.038	-0.038	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.004	0.001	23.029	0.000	0.000	0.000	0.000	0.000	0.000
116	H	117	THR	0	0.005	-0.001	25.980	-0.015	-0.015	0.000	0.000	0.000	0.000
117	H	118	VAL	0	-0.005	-0.002	29.455	-0.004	-0.004	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.036	0.007	32.618	-0.008	-0.008	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.057	0.008	35.785	0.003	0.003	0.000	0.000	0.000	0.000
120	H	121	ALA	0	-0.013	0.015	37.212	-0.003	-0.003	0.000	0.000	0.000	0.000
121	H	122	SER	0	0.004	-0.008	36.907	0.005	0.005	0.000	0.000	0.000	0.000
122	H	123	THR	0	0.006	-0.003	31.485	0.000	0.000	0.000	0.000	0.000	0.000
123	H	124	LYS	1	0.919	0.955	33.798	-0.138	-0.138	0.000	0.000	0.000	0.000
124	H	125	GLY	0	0.052	0.028	32.428	0.012	0.012	0.000	0.000	0.000	0.000
125	H	126	PRO	0	-0.009	-0.006	29.709	-0.009	-0.009	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.026	-0.004	32.927	-0.006	-0.006	0.000	0.000	0.000	0.000
127	H	128	VAL	0	-0.010	-0.020	30.895	0.000	0.000	0.000	0.000	0.000	0.000
128	H	129	PHE	0	-0.016	-0.022	34.113	-0.008	-0.008	0.000	0.000	0.000	0.000
129	H	130	PRO	0	-0.039	-0.025	33.965	-0.001	-0.001	0.000	0.000	0.000	0.000
130	H	131	LEU	0	0.023	0.009	34.987	-0.008	-0.008	0.000	0.000	0.000	0.000
131	H	132	ALA	0	0.006	0.005	36.580	0.003	0.003	0.000	0.000	0.000	0.000
132	H	133	PRO	0	0.030	0.026	35.725	0.001	0.001	0.000	0.000	0.000	0.000
133	H	145	LEU	0	0.049	0.018	29.867	-0.005	-0.005	0.000	0.000	0.000	0.000
134	H	146	GLY	0	-0.072	-0.010	32.875	0.003	0.003	0.000	0.000	0.000	0.000
135	H	147	CYS	0	-0.070	-0.026	25.222	0.023	0.023	0.000	0.000	0.000	0.000
136	H	148	LEU	0	0.067	0.022	31.927	0.004	0.004	0.000	0.000	0.000	0.000
137	H	149	VAL	0	-0.011	0.013	29.214	-0.005	-0.005	0.000	0.000	0.000	0.000
138	H	150	LYS	1	0.851	0.911	32.675	-0.133	-0.133	0.000	0.000	0.000	0.000
139	H	151	ASP	-1	-0.843	-0.914	35.370	0.132	0.132	0.000	0.000	0.000	0.000
140	H	152	TYR	0	-0.014	-0.011	29.276	-0.004	-0.004	0.000	0.000	0.000	0.000
141	H	153	PHE	0	-0.005	-0.001	32.538	-0.005	-0.005	0.000	0.000	0.000	0.000
142	H	154	PRO	0	-0.027	-0.009	29.347	0.000	0.000	0.000	0.000	0.000	0.000
143	H	155	GLU	-1	-0.744	-0.852	26.638	0.275	0.275	0.000	0.000	0.000	0.000
144	H	156	PRO	0	-0.036	-0.031	22.493	-0.006	-0.006	0.000	0.000	0.000	0.000
145	H	157	VAL	0	0.002	-0.021	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
146	H	158	THR	0	0.001	0.012	19.303	0.014	0.014	0.000	0.000	0.000	0.000
147	H	159	VAL	0	0.002	-0.015	22.024	-0.020	-0.020	0.000	0.000	0.000	0.000
148	H	160	SER	0	-0.009	0.005	18.804	0.039	0.039	0.000	0.000	0.000	0.000
149	H	161	TRP	0	0.047	0.018	20.748	-0.032	-0.032	0.000	0.000	0.000	0.000
150	H	162	ASN	0	0.036	0.006	20.549	0.010	0.010	0.000	0.000	0.000	0.000
151	H	163	SER	0	-0.009	-0.015	17.772	0.011	0.011	0.000	0.000	0.000	0.000
152	H	164	GLY	0	-0.012	-0.002	16.418	0.083	0.083	0.000	0.000	0.000	0.000
153	H	165	ALA	0	-0.017	0.008	16.147	0.019	0.019	0.000	0.000	0.000	0.000
154	H	166	LEU	0	-0.063	-0.025	17.966	-0.037	-0.037	0.000	0.000	0.000	0.000
155	H	167	THR	0	0.018	0.016	15.895	0.043	0.043	0.000	0.000	0.000	0.000
156	H	168	SER	0	0.021	0.003	18.348	0.006	0.006	0.000	0.000	0.000	0.000
157	H	169	GLY	0	0.008	-0.009	21.299	-0.004	-0.004	0.000	0.000	0.000	0.000
158	H	170	VAL	0	-0.033	-0.012	20.969	-0.014	-0.014	0.000	0.000	0.000	0.000
159	H	171	HIS	0	-0.009	0.004	23.878	0.016	0.016	0.000	0.000	0.000	0.000
160	H	172	THR	0	-0.018	-0.012	22.921	-0.001	-0.001	0.000	0.000	0.000	0.000
161	H	173	PHE	0	-0.017	-0.010	25.731	0.004	0.004	0.000	0.000	0.000	0.000
162	H	174	PRO	0	0.032	0.003	27.852	0.012	0.012	0.000	0.000	0.000	0.000
163	H	175	ALA	0	-0.009	0.011	28.839	-0.011	-0.011	0.000	0.000	0.000	0.000
164	H	176	VAL	0	-0.001	0.001	30.628	-0.009	-0.009	0.000	0.000	0.000	0.000
165	H	177	LEU	0	-0.020	-0.020	33.782	0.001	0.001	0.000	0.000	0.000	0.000
166	H	178	GLN	0	-0.012	0.002	36.444	-0.014	-0.014	0.000	0.000	0.000	0.000
167	H	179	SER	0	0.036	0.006	39.573	-0.002	-0.002	0.000	0.000	0.000	0.000
168	H	180	SER	0	-0.014	-0.011	40.817	-0.002	-0.002	0.000	0.000	0.000	0.000
169	H	181	GLY	0	0.020	0.015	39.701	-0.002	-0.002	0.000	0.000	0.000	0.000
170	H	182	LEU	0	-0.090	-0.034	36.482	0.007	0.007	0.000	0.000	0.000	0.000
171	H	183	TYR	0	0.014	0.003	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
172	H	184	SER	0	-0.039	-0.013	33.563	-0.004	-0.004	0.000	0.000	0.000	0.000
173	H	185	LEU	0	0.047	0.030	27.625	-0.003	-0.003	0.000	0.000	0.000	0.000
174	H	186	SER	0	0.054	0.016	31.455	0.001	0.001	0.000	0.000	0.000	0.000
175	H	187	SER	0	-0.020	-0.020	25.919	0.014	0.014	0.000	0.000	0.000	0.000
176	H	188	VAL	0	0.041	0.030	28.266	-0.011	-0.011	0.000	0.000	0.000	0.000
177	H	189	VAL	0	0.019	0.011	24.729	0.018	0.018	0.000	0.000	0.000	0.000
178	H	190	THR	0	0.004	-0.004	26.050	-0.017	-0.017	0.000	0.000	0.000	0.000
179	H	191	VAL	0	-0.011	-0.004	28.620	0.000	0.000	0.000	0.000	0.000	0.000
180	H	192	PRO	0	0.001	0.019	30.070	-0.003	-0.003	0.000	0.000	0.000	0.000
181	H	200	THR	0	-0.010	-0.006	29.962	0.001	0.001	0.000	0.000	0.000	0.000
182	H	201	TYR	0	0.004	-0.004	25.283	0.008	0.008	0.000	0.000	0.000	0.000
183	H	202	ILE	0	0.005	-0.007	24.778	-0.012	-0.012	0.000	0.000	0.000	0.000
184	H	204	ASN	0	-0.003	-0.024	22.108	0.004	0.004	0.000	0.000	0.000	0.000
185	H	205	VAL	0	0.028	0.018	23.367	0.028	0.028	0.000	0.000	0.000	0.000
186	H	206	ASN	0	-0.011	-0.014	20.846	-0.023	-0.023	0.000	0.000	0.000	0.000
187	H	207	HIS	0	0.018	0.023	24.079	0.004	0.004	0.000	0.000	0.000	0.000
188	H	208	LYS	1	0.931	0.952	21.365	-0.341	-0.341	0.000	0.000	0.000	0.000
189	H	209	PRO	0	-0.015	0.003	24.599	-0.010	-0.010	0.000	0.000	0.000	0.000
190	H	210	SER	0	-0.030	-0.025	27.786	-0.008	-0.008	0.000	0.000	0.000	0.000
191	H	211	ASN	0	-0.063	-0.018	25.974	0.014	0.014	0.000	0.000	0.000	0.000
192	H	212	THR	0	0.028	0.020	27.138	-0.019	-0.019	0.000	0.000	0.000	0.000
193	H	213	LYS	1	0.933	0.954	21.724	-0.366	-0.366	0.000	0.000	0.000	0.000
194	H	214	VAL	0	-0.021	-0.007	26.784	-0.020	-0.020	0.000	0.000	0.000	0.000
195	H	215	ASP	-1	-0.791	-0.877	25.849	0.292	0.292	0.000	0.000	0.000	0.000
196	H	216	LYS	1	0.883	0.937	28.449	-0.182	-0.182	0.000	0.000	0.000	0.000
197	H	217	ARG	1	0.871	0.922	29.773	-0.119	-0.119	0.000	0.000	0.000	0.000
198	H	218	VAL	0	-0.047	-0.018	30.953	-0.006	-0.006	0.000	0.000	0.000	0.000
199	H	219	GLU	-1	-0.803	-0.886	33.322	0.106	0.106	0.000	0.000	0.000	0.000
200	H	220	PRO	0	-0.005	0.002	36.689	0.001	0.001	0.000	0.000	0.000	0.000
201	H	221	LYS	1	0.920	0.953	38.935	-0.114	-0.114	0.000	0.000	0.000	0.000
202	H	222	SER	0	0.006	0.009	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	223	CYS	0	-0.063	-0.029	44.765	0.004	0.004	0.000	0.000	0.000	0.000
204	H	224	ASP	-1	-0.912	-0.948	47.540	0.062	0.062	0.000	0.000	0.000	0.000

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