FMO DATABASE

FMODB ID: 856QY

Calculation Name: 4XHJ-D-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4XHJ

Chain ID: D

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2125277.317566
FMO2-HF: Nuclear repulsion	2043985.119546
FMO2-HF: Total energy	-81292.19802
FMO2-MP2: Total energy	-81522.323158

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(D:1:GLN)

Summations of interaction energy for fragment #1(D: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.
-9.038	-4.985	1.967	-2.435	-3.584	0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.018

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	D	3	GLN	0	-0.024	-0.006	2.297	-8.157	-4.588	1.960	-2.247	-3.282	0.020
4	D	4	LEU	0	0.005	-0.005	5.556	-0.564	-0.564	0.000	0.000	0.000	0.000
5	D	5	VAL	0	-0.002	0.009	9.196	0.207	0.207	0.000	0.000	0.000	0.000
6	D	6	GLN	0	0.013	-0.036	11.476	-0.167	-0.167	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.050	0.001	15.125	0.054	0.054	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.040	0.014	18.129	-0.044	-0.044	0.000	0.000	0.000	0.000
9	D	9	ALA	0	0.007	-0.040	19.339	0.041	0.041	0.000	0.000	0.000	0.000
10	D	10	GLU	-1	-0.885	-0.920	22.243	0.231	0.231	0.000	0.000	0.000	0.000
11	D	11	MET	0	-0.002	0.016	25.891	0.000	0.000	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.850	0.917	27.921	-0.204	-0.204	0.000	0.000	0.000	0.000
13	D	13	LYS	1	0.908	0.968	31.785	-0.129	-0.129	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.053	0.003	34.764	0.002	0.002	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.019	0.009	36.359	-0.003	-0.003	0.000	0.000	0.000	0.000
16	D	16	ALA	0	-0.035	0.001	33.458	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	17	SER	0	-0.016	-0.048	31.299	-0.003	-0.003	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.064	-0.015	25.812	0.005	0.005	0.000	0.000	0.000	0.000
19	D	19	LYS	1	0.908	0.933	24.387	-0.127	-0.127	0.000	0.000	0.000	0.000
20	D	20	VAL	0	0.007	0.023	18.986	0.025	0.025	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.003	-0.003	18.214	-0.032	-0.032	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.084	-0.014	13.971	0.043	0.043	0.000	0.000	0.000	0.000
23	D	23	LYS	1	0.865	0.928	11.049	-0.211	-0.211	0.000	0.000	0.000	0.000
24	D	24	ALA	0	0.044	0.032	10.167	0.141	0.141	0.000	0.000	0.000	0.000
25	D	25	SER	0	0.026	-0.008	5.633	0.359	0.359	0.000	0.000	0.000	0.000
26	D	26	GLY	0	0.019	0.012	3.642	-0.601	-0.306	0.008	-0.155	-0.148	0.000
27	D	27	TYR	0	0.007	0.000	4.252	-0.099	0.090	-0.001	-0.033	-0.154	0.000
28	D	28	THR	0	0.002	0.001	6.980	0.186	0.186	0.000	0.000	0.000	0.000
29	D	29	PHE	0	0.023	0.012	10.599	0.066	0.066	0.000	0.000	0.000	0.000
30	D	30	ILE	0	0.033	0.000	12.772	0.048	0.048	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.004	0.002	13.920	0.043	0.043	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.035	-0.015	10.743	-0.042	-0.042	0.000	0.000	0.000	0.000
33	D	33	HIS	0	-0.041	-0.020	14.572	0.008	0.008	0.000	0.000	0.000	0.000
34	D	34	LEU	0	0.002	0.001	13.840	-0.023	-0.023	0.000	0.000	0.000	0.000
35	D	35	HIS	0	0.022	0.006	16.825	0.026	0.026	0.000	0.000	0.000	0.000
36	D	36	TRP	0	0.036	0.014	17.977	0.050	0.050	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.015	-0.004	19.813	-0.024	-0.024	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.820	0.904	20.800	-0.102	-0.102	0.000	0.000	0.000	0.000
39	D	39	GLN	0	-0.025	-0.021	22.071	0.012	0.012	0.000	0.000	0.000	0.000
40	D	40	ALA	0	0.048	0.034	24.542	0.016	0.016	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.022	-0.009	27.187	0.008	0.008	0.000	0.000	0.000	0.000
42	D	42	GLY	0	0.000	0.007	27.723	-0.015	-0.015	0.000	0.000	0.000	0.000
43	D	43	GLN	0	-0.022	-0.001	28.218	-0.019	-0.019	0.000	0.000	0.000	0.000
44	D	44	GLY	0	0.036	0.019	26.367	0.016	0.016	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.015	-0.012	20.741	0.009	0.009	0.000	0.000	0.000	0.000
46	D	46	GLU	-1	-0.743	-0.865	24.613	0.091	0.091	0.000	0.000	0.000	0.000
47	D	47	TRP	0	-0.028	-0.008	21.743	0.015	0.015	0.000	0.000	0.000	0.000
48	D	48	MET	0	-0.043	-0.020	23.923	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	49	GLY	0	0.071	0.015	23.862	-0.011	-0.011	0.000	0.000	0.000	0.000
50	D	50	TRP	0	-0.040	-0.008	20.753	0.007	0.007	0.000	0.000	0.000	0.000
51	D	51	ILE	0	0.008	0.000	19.831	0.001	0.001	0.000	0.000	0.000	0.000
52	D	52	ASN	0	0.000	0.005	19.830	-0.035	-0.035	0.000	0.000	0.000	0.000
53	D	53	PRO	0	0.041	0.025	16.032	0.025	0.025	0.000	0.000	0.000	0.000
54	D	54	ASN	0	0.038	0.028	18.900	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.056	-0.022	20.348	0.016	0.016	0.000	0.000	0.000	0.000
56	D	56	GLY	0	-0.026	-0.015	22.797	0.009	0.009	0.000	0.000	0.000	0.000
57	D	57	GLU	-1	-0.910	-0.950	24.240	-0.033	-0.033	0.000	0.000	0.000	0.000
58	D	58	THR	0	-0.033	-0.019	24.401	-0.004	-0.004	0.000	0.000	0.000	0.000
59	D	59	ASN	0	-0.021	-0.015	25.564	0.002	0.002	0.000	0.000	0.000	0.000
60	D	60	TYR	0	0.077	0.028	26.224	0.012	0.012	0.000	0.000	0.000	0.000
61	D	61	ALA	0	0.026	0.023	28.434	-0.006	-0.006	0.000	0.000	0.000	0.000
62	D	62	GLN	0	0.048	-0.001	30.080	0.005	0.005	0.000	0.000	0.000	0.000
63	D	63	LYS	1	0.849	0.924	31.386	-0.097	-0.097	0.000	0.000	0.000	0.000
64	D	64	PHE	0	-0.002	-0.026	28.434	0.005	0.005	0.000	0.000	0.000	0.000
65	D	65	GLN	0	-0.038	0.001	31.430	-0.002	-0.002	0.000	0.000	0.000	0.000
66	D	66	ASP	-1	-0.842	-0.912	33.186	0.041	0.041	0.000	0.000	0.000	0.000
67	D	67	TRP	0	-0.025	-0.026	33.049	0.003	0.003	0.000	0.000	0.000	0.000
68	D	68	VAL	0	-0.047	-0.021	26.977	0.012	0.012	0.000	0.000	0.000	0.000
69	D	69	THR	0	0.008	0.008	28.389	-0.010	-0.010	0.000	0.000	0.000	0.000
70	D	70	MET	0	-0.032	0.000	23.318	0.011	0.011	0.000	0.000	0.000	0.000
71	D	71	THR	0	0.028	0.009	23.615	-0.013	-0.013	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.843	0.918	19.185	0.076	0.076	0.000	0.000	0.000	0.000
73	D	73	ASP	-1	-0.803	-0.892	19.390	-0.002	-0.002	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.030	-0.036	18.018	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	75	SER	0	-0.008	0.003	17.122	-0.044	-0.044	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.028	-0.006	15.876	-0.025	-0.025	0.000	0.000	0.000	0.000
77	D	77	ASN	0	-0.025	-0.011	12.423	0.016	0.016	0.000	0.000	0.000	0.000
78	D	78	THR	0	0.033	0.013	13.803	0.014	0.014	0.000	0.000	0.000	0.000
79	D	79	ALA	0	-0.005	-0.011	16.388	-0.041	-0.041	0.000	0.000	0.000	0.000
80	D	80	TYR	0	0.016	-0.003	18.475	0.065	0.065	0.000	0.000	0.000	0.000
81	D	81	MET	0	-0.039	0.003	21.368	-0.030	-0.030	0.000	0.000	0.000	0.000
82	D	82	GLU	-1	-0.767	-0.866	23.319	0.120	0.120	0.000	0.000	0.000	0.000
83	D	83	LEU	0	0.006	-0.001	26.917	-0.012	-0.012	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.898	0.947	29.087	-0.079	-0.079	0.000	0.000	0.000	0.000
85	D	85	LEU	0	-0.057	-0.020	29.353	0.000	0.000	0.000	0.000	0.000	0.000
86	D	86	ARG	1	0.939	0.968	33.209	-0.091	-0.091	0.000	0.000	0.000	0.000
87	D	87	SER	0	-0.090	-0.048	34.682	-0.004	-0.004	0.000	0.000	0.000	0.000
88	D	88	ASP	-1	-0.842	-0.903	34.643	0.104	0.104	0.000	0.000	0.000	0.000
89	D	89	ASP	-1	-0.868	-0.923	30.184	0.121	0.121	0.000	0.000	0.000	0.000
90	D	90	THR	0	0.006	0.022	29.051	0.016	0.016	0.000	0.000	0.000	0.000
91	D	91	ALA	0	0.005	0.000	25.760	-0.007	-0.007	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.002	0.006	20.084	0.012	0.012	0.000	0.000	0.000	0.000
93	D	93	TYR	0	-0.001	-0.037	21.161	-0.026	-0.026	0.000	0.000	0.000	0.000
94	D	94	TYR	0	0.009	0.018	15.931	0.064	0.064	0.000	0.000	0.000	0.000
95	D	96	ALA	0	0.042	0.001	13.348	0.075	0.075	0.000	0.000	0.000	0.000
96	D	97	ARG	1	0.819	0.925	8.479	0.557	0.557	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.005	-0.006	13.052	0.022	0.022	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.018	-0.017	12.607	-0.070	-0.070	0.000	0.000	0.000	0.000
99	D	100	MET	0	-0.004	-0.002	13.429	-0.045	-0.045	0.000	0.000	0.000	0.000
100	D	101	THR	0	0.022	0.008	15.749	0.026	0.026	0.000	0.000	0.000	0.000
101	D	102	MET	0	0.026	0.011	18.183	0.017	0.017	0.000	0.000	0.000	0.000
102	D	103	VAL	0	0.006	0.015	20.288	0.016	0.016	0.000	0.000	0.000	0.000
103	D	104	ARG	1	0.866	0.929	19.929	0.095	0.095	0.000	0.000	0.000	0.000
104	D	105	GLY	0	0.054	0.013	20.035	0.007	0.007	0.000	0.000	0.000	0.000
105	D	106	VAL	0	0.005	0.018	15.295	0.023	0.023	0.000	0.000	0.000	0.000
106	D	107	MET	0	-0.013	-0.001	14.820	-0.048	-0.048	0.000	0.000	0.000	0.000
107	D	108	MET	0	-0.035	-0.006	9.690	0.049	0.049	0.000	0.000	0.000	0.000
108	D	109	ASP	-1	-0.768	-0.875	7.000	-0.358	-0.358	0.000	0.000	0.000	0.000
109	D	110	TRP	0	0.006	-0.017	9.883	-0.091	-0.091	0.000	0.000	0.000	0.000
110	D	111	GLY	0	0.031	0.028	10.006	0.186	0.186	0.000	0.000	0.000	0.000
111	D	112	GLN	0	-0.002	0.007	11.942	0.071	0.071	0.000	0.000	0.000	0.000
112	D	113	GLY	0	-0.001	0.008	13.390	-0.069	-0.069	0.000	0.000	0.000	0.000
113	D	114	THR	0	-0.061	-0.038	16.848	0.036	0.036	0.000	0.000	0.000	0.000
114	D	115	LEU	0	-0.016	0.002	19.721	-0.038	-0.038	0.000	0.000	0.000	0.000
115	D	116	VAL	0	0.007	0.005	23.124	0.001	0.001	0.000	0.000	0.000	0.000
116	D	117	THR	0	0.007	-0.001	26.117	-0.014	-0.014	0.000	0.000	0.000	0.000
117	D	118	VAL	0	0.002	0.002	29.531	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	119	SER	0	0.024	0.003	32.740	-0.009	-0.009	0.000	0.000	0.000	0.000
119	D	120	SER	0	0.058	0.008	35.860	0.003	0.003	0.000	0.000	0.000	0.000
120	D	121	ALA	0	0.001	0.019	37.143	-0.004	-0.004	0.000	0.000	0.000	0.000
121	D	122	SER	0	-0.012	-0.025	36.923	0.004	0.004	0.000	0.000	0.000	0.000
122	D	123	THR	0	-0.032	-0.004	31.963	0.003	0.003	0.000	0.000	0.000	0.000
123	D	124	LYS	1	0.907	0.956	33.736	-0.161	-0.161	0.000	0.000	0.000	0.000
124	D	125	GLY	0	0.044	0.029	32.296	0.013	0.013	0.000	0.000	0.000	0.000
125	D	126	PRO	0	-0.028	-0.016	29.275	-0.010	-0.010	0.000	0.000	0.000	0.000
126	D	127	SER	0	-0.027	-0.008	32.478	-0.008	-0.008	0.000	0.000	0.000	0.000
127	D	128	VAL	0	-0.013	-0.016	29.868	0.000	0.000	0.000	0.000	0.000	0.000
128	D	129	PHE	0	0.001	-0.009	33.125	-0.009	-0.009	0.000	0.000	0.000	0.000
129	D	130	PRO	0	-0.017	-0.017	32.903	0.001	0.001	0.000	0.000	0.000	0.000
130	D	131	LEU	0	0.005	0.019	34.054	-0.009	-0.009	0.000	0.000	0.000	0.000
131	D	132	ALA	0	-0.012	-0.006	35.388	0.002	0.002	0.000	0.000	0.000	0.000
132	D	133	PRO	0	0.038	0.021	34.844	0.001	0.001	0.000	0.000	0.000	0.000
133	D	144	ALA	0	-0.008	-0.032	32.114	0.001	0.001	0.000	0.000	0.000	0.000
134	D	145	LEU	0	-0.035	-0.010	29.880	-0.004	-0.004	0.000	0.000	0.000	0.000
135	D	146	GLY	0	0.014	0.014	29.421	0.008	0.008	0.000	0.000	0.000	0.000
136	D	147	CYS	0	-0.067	-0.015	25.331	0.002	0.002	0.000	0.000	0.000	0.000
137	D	148	LEU	0	0.047	0.029	31.355	0.004	0.004	0.000	0.000	0.000	0.000
138	D	149	VAL	0	-0.011	0.004	28.297	-0.004	-0.004	0.000	0.000	0.000	0.000
139	D	150	LYS	1	0.885	0.926	31.748	-0.140	-0.140	0.000	0.000	0.000	0.000
140	D	151	ASP	-1	-0.803	-0.892	34.571	0.141	0.141	0.000	0.000	0.000	0.000
141	D	152	TYR	0	-0.007	-0.023	29.155	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	153	PHE	0	0.056	0.029	32.227	-0.005	-0.005	0.000	0.000	0.000	0.000
143	D	154	PRO	0	-0.019	-0.015	28.984	-0.003	-0.003	0.000	0.000	0.000	0.000
144	D	155	GLU	-1	-0.753	-0.865	26.759	0.282	0.282	0.000	0.000	0.000	0.000
145	D	156	PRO	0	-0.028	-0.019	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	157	VAL	0	-0.002	-0.020	24.415	-0.007	-0.007	0.000	0.000	0.000	0.000
147	D	158	THR	0	-0.029	0.005	18.886	0.018	0.018	0.000	0.000	0.000	0.000
148	D	159	VAL	0	0.008	-0.013	21.827	-0.016	-0.016	0.000	0.000	0.000	0.000
149	D	160	SER	0	0.003	0.014	18.737	0.023	0.023	0.000	0.000	0.000	0.000
150	D	161	TRP	0	0.044	0.023	20.682	-0.039	-0.039	0.000	0.000	0.000	0.000
151	D	162	ASN	0	0.038	0.016	20.659	0.002	0.002	0.000	0.000	0.000	0.000
152	D	163	SER	0	0.016	0.013	17.681	0.023	0.023	0.000	0.000	0.000	0.000
153	D	164	GLY	0	0.024	0.017	16.130	0.064	0.064	0.000	0.000	0.000	0.000
154	D	165	ALA	0	-0.035	-0.015	16.470	-0.005	-0.005	0.000	0.000	0.000	0.000
155	D	166	LEU	0	-0.039	-0.013	18.730	-0.033	-0.033	0.000	0.000	0.000	0.000
156	D	167	THR	0	0.028	0.018	15.792	0.029	0.029	0.000	0.000	0.000	0.000
157	D	168	SER	0	0.035	0.019	18.568	0.011	0.011	0.000	0.000	0.000	0.000
158	D	169	GLY	0	0.006	-0.011	21.509	-0.006	-0.006	0.000	0.000	0.000	0.000
159	D	170	VAL	0	-0.040	-0.019	20.725	-0.012	-0.012	0.000	0.000	0.000	0.000
160	D	171	HIS	0	0.021	0.013	23.469	0.023	0.023	0.000	0.000	0.000	0.000
161	D	172	THR	0	-0.033	-0.026	22.464	-0.003	-0.003	0.000	0.000	0.000	0.000
162	D	173	PHE	0	-0.004	0.001	25.304	0.007	0.007	0.000	0.000	0.000	0.000
163	D	174	PRO	0	0.037	0.002	27.514	0.012	0.012	0.000	0.000	0.000	0.000
164	D	175	ALA	0	-0.010	0.004	28.485	-0.013	-0.013	0.000	0.000	0.000	0.000
165	D	176	VAL	0	-0.003	-0.011	30.366	-0.008	-0.008	0.000	0.000	0.000	0.000
166	D	177	LEU	0	-0.049	-0.022	34.154	0.002	0.002	0.000	0.000	0.000	0.000
167	D	178	GLN	0	-0.013	-0.004	36.175	-0.014	-0.014	0.000	0.000	0.000	0.000
168	D	179	SER	0	0.036	-0.001	39.336	0.000	0.000	0.000	0.000	0.000	0.000
169	D	180	SER	0	-0.024	-0.018	40.187	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	181	GLY	0	0.021	0.017	39.556	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	182	LEU	0	-0.080	-0.029	36.056	0.009	0.009	0.000	0.000	0.000	0.000
172	D	183	TYR	0	0.030	0.014	31.894	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	184	SER	0	-0.078	-0.036	32.881	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	185	LEU	0	0.042	0.061	26.767	-0.004	-0.004	0.000	0.000	0.000	0.000
175	D	186	SER	0	0.019	-0.009	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
176	D	187	SER	0	-0.023	-0.028	25.952	0.029	0.029	0.000	0.000	0.000	0.000
177	D	188	VAL	0	0.031	0.012	27.877	-0.011	-0.011	0.000	0.000	0.000	0.000
178	D	189	VAL	0	0.046	0.042	25.179	0.015	0.015	0.000	0.000	0.000	0.000
179	D	190	THR	0	0.010	-0.014	27.691	-0.010	-0.010	0.000	0.000	0.000	0.000
180	D	191	VAL	0	0.016	0.024	29.349	0.000	0.000	0.000	0.000	0.000	0.000
181	D	192	PRO	0	-0.014	0.004	31.045	-0.009	-0.009	0.000	0.000	0.000	0.000
182	D	200	THR	0	-0.026	-0.011	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	201	TYR	0	0.022	0.012	26.150	0.007	0.007	0.000	0.000	0.000	0.000
184	D	202	ILE	0	0.011	-0.006	24.296	-0.015	-0.015	0.000	0.000	0.000	0.000
185	D	204	ASN	0	-0.014	-0.022	20.730	-0.049	-0.049	0.000	0.000	0.000	0.000
186	D	205	VAL	0	0.020	0.011	23.265	0.030	0.030	0.000	0.000	0.000	0.000
187	D	206	ASN	0	-0.001	-0.017	21.546	0.014	0.014	0.000	0.000	0.000	0.000
188	D	207	HIS	0	0.010	0.026	23.667	0.013	0.013	0.000	0.000	0.000	0.000
189	D	208	LYS	1	0.971	0.973	17.894	-0.608	-0.608	0.000	0.000	0.000	0.000
190	D	209	PRO	0	0.015	0.011	24.254	-0.012	-0.012	0.000	0.000	0.000	0.000
191	D	210	SER	0	-0.002	-0.026	27.476	-0.015	-0.015	0.000	0.000	0.000	0.000
192	D	211	ASN	0	-0.058	-0.019	26.057	0.006	0.006	0.000	0.000	0.000	0.000
193	D	212	THR	0	0.015	0.017	27.100	-0.021	-0.021	0.000	0.000	0.000	0.000
194	D	213	LYS	1	0.852	0.909	22.638	-0.328	-0.328	0.000	0.000	0.000	0.000
195	D	214	VAL	0	-0.034	-0.012	26.625	-0.021	-0.021	0.000	0.000	0.000	0.000
196	D	215	ASP	-1	-0.764	-0.853	25.491	0.313	0.313	0.000	0.000	0.000	0.000
197	D	216	LYS	1	0.853	0.924	28.265	-0.203	-0.203	0.000	0.000	0.000	0.000
198	D	217	ARG	1	0.861	0.897	29.646	-0.128	-0.128	0.000	0.000	0.000	0.000
199	D	218	VAL	0	0.002	0.008	30.476	-0.006	-0.006	0.000	0.000	0.000	0.000
200	D	219	GLU	-1	-0.810	-0.896	32.776	0.110	0.110	0.000	0.000	0.000	0.000
201	D	220	PRO	0	0.005	0.015	35.478	-0.002	-0.002	0.000	0.000	0.000	0.000
202	D	221	LYS	1	0.868	0.921	38.345	-0.104	-0.104	0.000	0.000	0.000	0.000
203	D	222	SER	0	0.014	0.006	41.968	0.001	0.001	0.000	0.000	0.000	0.000
204	D	223	CYS	0	-0.036	-0.006	43.910	0.003	0.003	0.000	0.000	0.000	0.000
205	D	224	ASP	-1	-0.923	-0.953	46.702	0.066	0.066	0.000	0.000	0.000	0.000

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