FMO DATABASE

FMODB ID: G64V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2123339.900255
FMO2-HF: Nuclear repulsion	2042048.724011
FMO2-HF: Total energy	-81291.176244
FMO2-MP2: Total energy	-81521.287314

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.
-5.129	-1.755	0.304	-1.341	-2.337	0.007

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 : -0.001 / q_NPA : -0.021

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	-0.010	0.001	2.777	-4.555	-1.610	0.297	-1.193	-2.049	0.007
4	D	4	LEU	0	0.003	-0.007	5.656	-0.162	-0.162	0.000	0.000	0.000	0.000
5	D	5	VAL	0	0.009	0.019	9.415	0.056	0.056	0.000	0.000	0.000	0.000
6	D	6	GLN	0	-0.034	-0.047	11.573	-0.100	-0.100	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.078	-0.016	15.219	0.032	0.032	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.051	0.026	18.224	-0.026	-0.026	0.000	0.000	0.000	0.000
9	D	9	ALA	0	-0.002	-0.048	19.418	0.021	0.021	0.000	0.000	0.000	0.000
10	D	10	GLU	-1	-0.924	-0.949	22.322	0.284	0.284	0.000	0.000	0.000	0.000
11	D	11	MET	0	0.013	0.026	25.974	-0.006	-0.006	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.899	0.948	28.773	-0.197	-0.197	0.000	0.000	0.000	0.000
13	D	13	LYS	1	0.952	0.985	31.872	-0.127	-0.127	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.052	0.005	34.852	0.005	0.005	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.011	0.013	36.452	-0.003	-0.003	0.000	0.000	0.000	0.000
16	D	16	ALA	0	-0.038	-0.001	33.472	0.000	0.000	0.000	0.000	0.000	0.000
17	D	17	SER	0	-0.015	-0.024	31.182	-0.002	-0.002	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.055	-0.014	25.861	0.002	0.002	0.000	0.000	0.000	0.000
19	D	19	LYS	1	0.959	0.975	24.432	-0.213	-0.213	0.000	0.000	0.000	0.000
20	D	20	VAL	0	0.026	0.038	19.075	0.013	0.013	0.000	0.000	0.000	0.000
21	D	21	SER	0	-0.003	-0.006	18.233	-0.011	-0.011	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.047	-0.009	13.750	0.035	0.035	0.000	0.000	0.000	0.000
23	D	23	LYS	1	0.859	0.929	10.914	-0.670	-0.670	0.000	0.000	0.000	0.000
24	D	24	ALA	0	0.054	0.031	10.171	0.105	0.105	0.000	0.000	0.000	0.000
25	D	25	SER	0	-0.018	-0.029	5.977	0.236	0.236	0.000	0.000	0.000	0.000
26	D	26	GLY	0	0.052	0.024	3.494	-0.696	-0.441	0.008	-0.133	-0.131	0.000
27	D	27	TYR	0	-0.006	-0.004	4.119	1.297	1.471	-0.001	-0.015	-0.157	0.000
28	D	28	THR	0	0.001	0.001	7.459	-0.126	-0.126	0.000	0.000	0.000	0.000
29	D	29	PHE	0	0.035	0.010	11.003	-0.025	-0.025	0.000	0.000	0.000	0.000
30	D	30	ILE	0	0.038	0.002	12.954	-0.012	-0.012	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.005	0.002	14.431	-0.028	-0.028	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.043	-0.015	11.754	0.028	0.028	0.000	0.000	0.000	0.000
33	D	33	HIS	0	-0.042	-0.021	15.128	-0.001	-0.001	0.000	0.000	0.000	0.000
34	D	34	LEU	0	0.015	0.010	13.974	0.023	0.023	0.000	0.000	0.000	0.000
35	D	35	HIS	0	0.028	0.003	16.810	-0.037	-0.037	0.000	0.000	0.000	0.000
36	D	36	TRP	0	0.038	0.017	18.057	0.033	0.033	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.011	-0.004	19.905	-0.026	-0.026	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.875	0.962	20.865	-0.123	-0.123	0.000	0.000	0.000	0.000
39	D	39	GLN	0	-0.022	-0.013	22.144	0.007	0.007	0.000	0.000	0.000	0.000
40	D	40	ALA	0	0.051	0.032	24.593	0.010	0.010	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.017	-0.011	27.228	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	42	GLY	0	0.004	0.010	27.751	-0.009	-0.009	0.000	0.000	0.000	0.000
43	D	43	GLN	0	-0.022	0.000	28.249	-0.010	-0.010	0.000	0.000	0.000	0.000
44	D	44	GLY	0	0.025	0.009	26.395	0.004	0.004	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.022	-0.018	20.836	0.011	0.011	0.000	0.000	0.000	0.000
46	D	46	GLU	-1	-0.825	-0.921	24.652	0.110	0.110	0.000	0.000	0.000	0.000
47	D	47	TRP	0	-0.039	-0.013	21.853	0.011	0.011	0.000	0.000	0.000	0.000
48	D	48	MET	0	-0.043	-0.022	23.991	-0.004	-0.004	0.000	0.000	0.000	0.000
49	D	49	GLY	0	0.072	0.017	23.847	-0.012	-0.012	0.000	0.000	0.000	0.000
50	D	50	TRP	0	-0.053	-0.012	20.678	0.016	0.016	0.000	0.000	0.000	0.000
51	D	51	ILE	0	0.031	0.008	19.875	-0.011	-0.011	0.000	0.000	0.000	0.000
52	D	52	ASN	0	-0.015	-0.013	19.945	0.034	0.034	0.000	0.000	0.000	0.000
53	D	53	PRO	0	0.034	0.032	16.496	-0.016	-0.016	0.000	0.000	0.000	0.000
54	D	54	ASN	0	0.041	0.015	19.152	0.003	0.003	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.067	-0.026	20.676	-0.009	-0.009	0.000	0.000	0.000	0.000
56	D	56	GLY	0	-0.009	-0.003	23.120	-0.007	-0.007	0.000	0.000	0.000	0.000
57	D	57	GLU	-1	-0.917	-0.952	24.456	0.134	0.134	0.000	0.000	0.000	0.000
58	D	58	THR	0	-0.034	-0.022	24.613	0.015	0.015	0.000	0.000	0.000	0.000
59	D	59	ASN	0	-0.025	-0.019	25.558	-0.015	-0.015	0.000	0.000	0.000	0.000
60	D	60	TYR	0	0.072	0.032	26.210	0.016	0.016	0.000	0.000	0.000	0.000
61	D	61	ALA	0	0.031	0.025	28.422	-0.009	-0.009	0.000	0.000	0.000	0.000
62	D	62	GLN	0	0.046	-0.002	30.065	0.000	0.000	0.000	0.000	0.000	0.000
63	D	63	LYS	1	0.915	0.977	31.706	-0.104	-0.104	0.000	0.000	0.000	0.000
64	D	64	PHE	0	0.015	-0.020	28.410	0.001	0.001	0.000	0.000	0.000	0.000
65	D	65	GLN	0	-0.006	0.019	31.511	0.005	0.005	0.000	0.000	0.000	0.000
66	D	66	ASP	-1	-0.851	-0.921	33.238	0.103	0.103	0.000	0.000	0.000	0.000
67	D	67	TRP	0	-0.064	-0.045	33.036	0.000	0.000	0.000	0.000	0.000	0.000
68	D	68	VAL	0	-0.040	-0.011	27.041	0.009	0.009	0.000	0.000	0.000	0.000
69	D	69	THR	0	-0.018	-0.006	28.353	-0.009	-0.009	0.000	0.000	0.000	0.000
70	D	70	MET	0	-0.042	-0.004	23.270	0.015	0.015	0.000	0.000	0.000	0.000
71	D	71	THR	0	0.033	0.014	23.644	-0.006	-0.006	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.840	0.920	19.085	-0.201	-0.201	0.000	0.000	0.000	0.000
73	D	73	ASP	-1	-0.838	-0.923	19.270	0.241	0.241	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.042	-0.041	17.879	0.025	0.025	0.000	0.000	0.000	0.000
75	D	75	SER	0	0.004	0.027	16.992	0.005	0.005	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.006	0.008	15.802	0.019	0.019	0.000	0.000	0.000	0.000
77	D	77	ASN	0	-0.019	-0.004	11.039	0.039	0.039	0.000	0.000	0.000	0.000
78	D	78	THR	0	0.013	0.000	13.689	0.044	0.044	0.000	0.000	0.000	0.000
79	D	79	ALA	0	0.006	-0.004	16.316	-0.039	-0.039	0.000	0.000	0.000	0.000
80	D	80	TYR	0	0.006	-0.010	18.501	0.027	0.027	0.000	0.000	0.000	0.000
81	D	81	MET	0	-0.043	0.002	21.476	-0.024	-0.024	0.000	0.000	0.000	0.000
82	D	82	GLU	-1	-0.844	-0.943	23.420	0.187	0.187	0.000	0.000	0.000	0.000
83	D	83	LEU	0	0.002	-0.006	27.018	-0.009	-0.009	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.932	0.963	29.182	-0.141	-0.141	0.000	0.000	0.000	0.000
85	D	85	LEU	0	-0.050	-0.016	29.540	-0.003	-0.003	0.000	0.000	0.000	0.000
86	D	86	ARG	1	0.984	0.983	33.296	-0.114	-0.114	0.000	0.000	0.000	0.000
87	D	87	SER	0	-0.104	-0.058	34.745	-0.008	-0.008	0.000	0.000	0.000	0.000
88	D	88	ASP	-1	-0.828	-0.899	34.712	0.097	0.097	0.000	0.000	0.000	0.000
89	D	89	ASP	-1	-0.921	-0.974	30.217	0.136	0.136	0.000	0.000	0.000	0.000
90	D	90	THR	0	-0.012	0.026	29.125	0.016	0.016	0.000	0.000	0.000	0.000
91	D	91	ALA	0	0.005	0.000	25.776	-0.010	-0.010	0.000	0.000	0.000	0.000
92	D	92	VAL	0	0.002	0.011	20.173	0.013	0.013	0.000	0.000	0.000	0.000
93	D	93	TYR	0	-0.010	-0.053	21.234	-0.015	-0.015	0.000	0.000	0.000	0.000
94	D	94	TYR	0	0.050	0.030	15.693	0.049	0.049	0.000	0.000	0.000	0.000
95	D	96	ALA	0	0.046	0.009	13.420	0.042	0.042	0.000	0.000	0.000	0.000
96	D	97	ARG	1	0.870	0.959	8.382	-0.555	-0.555	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.018	-0.009	13.039	-0.023	-0.023	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.026	-0.032	12.607	0.038	0.038	0.000	0.000	0.000	0.000
99	D	100	MET	0	-0.007	-0.007	13.423	0.010	0.010	0.000	0.000	0.000	0.000
100	D	101	THR	0	-0.001	-0.003	16.490	-0.012	-0.012	0.000	0.000	0.000	0.000
101	D	102	MET	0	0.052	0.010	18.614	-0.005	-0.005	0.000	0.000	0.000	0.000
102	D	103	VAL	0	-0.005	0.012	20.368	-0.016	-0.016	0.000	0.000	0.000	0.000
103	D	104	ARG	1	0.894	0.949	19.923	-0.145	-0.145	0.000	0.000	0.000	0.000
104	D	105	GLY	0	0.051	0.014	20.043	-0.012	-0.012	0.000	0.000	0.000	0.000
105	D	106	VAL	0	0.009	0.020	15.288	-0.004	-0.004	0.000	0.000	0.000	0.000
106	D	107	MET	0	-0.018	-0.002	14.823	0.023	0.023	0.000	0.000	0.000	0.000
107	D	108	MET	0	-0.044	-0.007	9.665	-0.039	-0.039	0.000	0.000	0.000	0.000
108	D	109	ASP	-1	-0.818	-0.902	7.104	0.394	0.394	0.000	0.000	0.000	0.000
109	D	110	TRP	0	0.008	-0.016	9.866	-0.005	-0.005	0.000	0.000	0.000	0.000
110	D	111	GLY	0	0.031	0.028	10.064	0.100	0.100	0.000	0.000	0.000	0.000
111	D	112	GLN	0	-0.016	0.009	12.014	0.046	0.046	0.000	0.000	0.000	0.000
112	D	113	GLY	0	-0.004	-0.004	13.448	-0.063	-0.063	0.000	0.000	0.000	0.000
113	D	114	THR	0	-0.024	-0.018	16.914	0.040	0.040	0.000	0.000	0.000	0.000
114	D	115	LEU	0	-0.028	-0.007	19.795	-0.025	-0.025	0.000	0.000	0.000	0.000
115	D	116	VAL	0	0.007	0.010	23.191	0.005	0.005	0.000	0.000	0.000	0.000
116	D	117	THR	0	0.012	-0.006	26.192	-0.016	-0.016	0.000	0.000	0.000	0.000
117	D	118	VAL	0	0.011	0.007	29.602	0.001	0.001	0.000	0.000	0.000	0.000
118	D	119	SER	0	0.028	0.004	32.816	-0.010	-0.010	0.000	0.000	0.000	0.000
119	D	120	SER	0	0.041	-0.001	35.934	0.006	0.006	0.000	0.000	0.000	0.000
120	D	121	ALA	0	-0.013	0.014	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	122	SER	0	-0.016	-0.018	36.999	0.007	0.007	0.000	0.000	0.000	0.000
122	D	123	THR	0	-0.039	-0.007	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	124	LYS	1	1.003	0.987	34.034	-0.108	-0.108	0.000	0.000	0.000	0.000
124	D	125	GLY	0	0.004	0.014	32.553	0.009	0.009	0.000	0.000	0.000	0.000
125	D	126	PRO	0	-0.006	0.004	29.666	-0.008	-0.008	0.000	0.000	0.000	0.000
126	D	127	SER	0	-0.027	-0.009	32.742	-0.003	-0.003	0.000	0.000	0.000	0.000
127	D	128	VAL	0	-0.006	-0.009	30.204	-0.003	-0.003	0.000	0.000	0.000	0.000
128	D	129	PHE	0	-0.004	-0.020	33.370	-0.004	-0.004	0.000	0.000	0.000	0.000
129	D	130	PRO	0	-0.018	-0.018	33.299	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	131	LEU	0	0.015	0.023	33.765	-0.004	-0.004	0.000	0.000	0.000	0.000
131	D	132	ALA	0	-0.008	-0.004	35.475	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	133	PRO	0	0.042	0.024	34.993	0.001	0.001	0.000	0.000	0.000	0.000
133	D	144	ALA	0	0.002	-0.030	32.090	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	145	LEU	0	-0.037	-0.016	30.103	0.002	0.002	0.000	0.000	0.000	0.000
135	D	146	GLY	0	-0.003	0.011	29.462	0.007	0.007	0.000	0.000	0.000	0.000
136	D	147	CYS	0	-0.038	-0.004	25.479	0.000	0.000	0.000	0.000	0.000	0.000
137	D	148	LEU	0	0.069	0.068	31.542	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	149	VAL	0	-0.018	0.003	28.653	0.002	0.002	0.000	0.000	0.000	0.000
139	D	150	LYS	1	0.911	0.952	32.061	-0.084	-0.084	0.000	0.000	0.000	0.000
140	D	151	ASP	-1	-0.848	-0.941	34.897	0.091	0.091	0.000	0.000	0.000	0.000
141	D	152	TYR	0	-0.053	-0.065	29.392	0.002	0.002	0.000	0.000	0.000	0.000
142	D	153	PHE	0	0.025	0.009	32.538	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	154	PRO	0	-0.040	-0.027	29.046	0.001	0.001	0.000	0.000	0.000	0.000
144	D	155	GLU	-1	-0.773	-0.851	26.875	0.173	0.173	0.000	0.000	0.000	0.000
145	D	156	PRO	0	-0.009	-0.019	22.462	0.006	0.006	0.000	0.000	0.000	0.000
146	D	157	VAL	0	-0.007	-0.010	24.731	0.003	0.003	0.000	0.000	0.000	0.000
147	D	158	THR	0	-0.041	-0.007	19.394	0.011	0.011	0.000	0.000	0.000	0.000
148	D	159	VAL	0	0.012	-0.004	22.160	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	160	SER	0	-0.013	0.005	19.042	0.004	0.004	0.000	0.000	0.000	0.000
150	D	161	TRP	0	0.045	0.025	20.830	-0.012	-0.012	0.000	0.000	0.000	0.000
151	D	162	ASN	0	0.050	0.025	20.786	0.002	0.002	0.000	0.000	0.000	0.000
152	D	163	SER	0	0.006	0.001	17.931	0.021	0.021	0.000	0.000	0.000	0.000
153	D	164	GLY	0	0.027	0.019	16.262	0.043	0.043	0.000	0.000	0.000	0.000
154	D	165	ALA	0	-0.035	-0.016	16.553	-0.033	-0.033	0.000	0.000	0.000	0.000
155	D	166	LEU	0	-0.033	-0.010	18.828	-0.035	-0.035	0.000	0.000	0.000	0.000
156	D	167	THR	0	0.023	0.018	15.909	0.030	0.030	0.000	0.000	0.000	0.000
157	D	168	SER	0	0.015	0.002	18.526	0.023	0.023	0.000	0.000	0.000	0.000
158	D	169	GLY	0	0.037	0.011	21.411	0.008	0.008	0.000	0.000	0.000	0.000
159	D	170	VAL	0	-0.037	-0.019	20.690	0.008	0.008	0.000	0.000	0.000	0.000
160	D	171	HIS	0	0.020	0.012	23.397	0.008	0.008	0.000	0.000	0.000	0.000
161	D	172	THR	0	-0.031	-0.030	22.974	0.006	0.006	0.000	0.000	0.000	0.000
162	D	173	PHE	0	-0.017	-0.006	25.613	0.001	0.001	0.000	0.000	0.000	0.000
163	D	174	PRO	0	0.033	0.003	27.977	0.012	0.012	0.000	0.000	0.000	0.000
164	D	175	ALA	0	0.012	0.011	28.946	-0.007	-0.007	0.000	0.000	0.000	0.000
165	D	176	VAL	0	-0.014	-0.011	30.801	-0.006	-0.006	0.000	0.000	0.000	0.000
166	D	177	LEU	0	-0.035	-0.020	34.592	0.004	0.004	0.000	0.000	0.000	0.000
167	D	178	GLN	0	-0.019	0.009	36.531	-0.009	-0.009	0.000	0.000	0.000	0.000
168	D	179	SER	0	0.034	-0.004	39.745	0.001	0.001	0.000	0.000	0.000	0.000
169	D	180	SER	0	-0.013	-0.007	40.708	0.000	0.000	0.000	0.000	0.000	0.000
170	D	181	GLY	0	0.010	0.013	39.773	0.001	0.001	0.000	0.000	0.000	0.000
171	D	182	LEU	0	-0.090	-0.033	36.361	0.008	0.008	0.000	0.000	0.000	0.000
172	D	183	TYR	0	0.018	0.012	32.338	-0.006	-0.006	0.000	0.000	0.000	0.000
173	D	184	SER	0	-0.072	-0.038	33.263	0.000	0.000	0.000	0.000	0.000	0.000
174	D	185	LEU	0	0.061	0.062	27.408	-0.004	-0.004	0.000	0.000	0.000	0.000
175	D	186	SER	0	-0.013	-0.054	30.991	0.000	0.000	0.000	0.000	0.000	0.000
176	D	187	SER	0	-0.035	-0.033	26.125	0.015	0.015	0.000	0.000	0.000	0.000
177	D	188	VAL	0	0.033	0.018	27.922	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	189	VAL	0	0.053	0.042	25.189	0.001	0.001	0.000	0.000	0.000	0.000
179	D	190	THR	0	-0.011	-0.029	27.677	0.002	0.002	0.000	0.000	0.000	0.000
180	D	191	VAL	0	0.000	0.015	29.304	-0.006	-0.006	0.000	0.000	0.000	0.000
181	D	192	PRO	0	0.021	0.024	31.028	-0.008	-0.008	0.000	0.000	0.000	0.000
182	D	200	THR	0	0.019	0.008	30.214	-0.003	-0.003	0.000	0.000	0.000	0.000
183	D	201	TYR	0	-0.057	-0.029	26.107	0.001	0.001	0.000	0.000	0.000	0.000
184	D	202	ILE	0	-0.003	0.001	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	204	ASN	0	-0.007	-0.018	21.075	-0.021	-0.021	0.000	0.000	0.000	0.000
186	D	205	VAL	0	0.031	0.018	23.499	0.017	0.017	0.000	0.000	0.000	0.000
187	D	206	ASN	0	-0.002	-0.017	21.875	0.009	0.009	0.000	0.000	0.000	0.000
188	D	207	HIS	0	0.036	0.064	23.894	0.013	0.013	0.000	0.000	0.000	0.000
189	D	208	LYS	1	0.971	0.977	18.095	-0.471	-0.471	0.000	0.000	0.000	0.000
190	D	209	PRO	0	0.010	0.004	24.489	-0.002	-0.002	0.000	0.000	0.000	0.000
191	D	210	SER	0	0.006	-0.043	27.723	-0.008	-0.008	0.000	0.000	0.000	0.000
192	D	211	ASN	0	-0.061	-0.016	26.369	0.008	0.008	0.000	0.000	0.000	0.000
193	D	212	THR	0	0.015	0.017	27.285	-0.017	-0.017	0.000	0.000	0.000	0.000
194	D	213	LYS	1	0.929	0.967	21.882	-0.261	-0.261	0.000	0.000	0.000	0.000
195	D	214	VAL	0	-0.027	-0.012	26.772	-0.013	-0.013	0.000	0.000	0.000	0.000
196	D	215	ASP	-1	-0.855	-0.918	25.683	0.194	0.194	0.000	0.000	0.000	0.000
197	D	216	LYS	1	0.848	0.932	28.393	-0.110	-0.110	0.000	0.000	0.000	0.000
198	D	217	ARG	1	0.866	0.894	29.823	-0.054	-0.054	0.000	0.000	0.000	0.000
199	D	218	VAL	0	-0.009	0.001	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
200	D	219	GLU	-1	-0.829	-0.903	32.917	0.037	0.037	0.000	0.000	0.000	0.000
201	D	220	PRO	0	-0.016	-0.005	35.616	0.002	0.002	0.000	0.000	0.000	0.000
202	D	221	LYS	1	0.943	0.965	38.456	-0.039	-0.039	0.000	0.000	0.000	0.000
203	D	222	SER	0	-0.007	0.000	42.086	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	223	CYS	0	-0.036	-0.007	43.924	0.003	0.003	0.000	0.000	0.000	0.000
205	D	224	ASP	-1	-0.917	-0.951	46.780	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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