FMO DATABASE

FMODB ID: N97LQ

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	OptAll
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	-2130202.010117
FMO2-HF: Nuclear repulsion	2048909.152173
FMO2-HF: Total energy	-81292.857944
FMO2-MP2: Total energy	-81523.101707

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.
-10.404	-8.053	4.596	-2.93	-4.016	0.024

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 : 0.050 / q_NPA : 0.019

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	-0.023	-0.016	2.058	-9.464	-7.421	4.598	-2.814	-3.827	0.024
4	D	4	LEU	0	-0.010	-0.006	5.345	-0.745	-0.729	-0.001	-0.001	-0.014	0.000
5	D	5	VAL	0	0.007	0.012	8.784	0.328	0.328	0.000	0.000	0.000	0.000
6	D	6	GLN	0	-0.007	-0.026	11.194	-0.203	-0.203	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.035	0.002	14.854	0.060	0.060	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.051	0.019	18.043	-0.052	-0.052	0.000	0.000	0.000	0.000
9	D	9	ALA	0	-0.013	-0.024	19.585	0.063	0.063	0.000	0.000	0.000	0.000
10	D	10	GLU	-1	-0.873	-0.926	22.134	0.267	0.267	0.000	0.000	0.000	0.000
11	D	11	MET	0	-0.002	0.009	25.871	0.000	0.000	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.829	0.906	27.975	-0.221	-0.221	0.000	0.000	0.000	0.000
13	D	13	LYS	1	0.903	0.960	32.039	-0.138	-0.138	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.057	0.003	35.040	0.002	0.002	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.014	0.011	36.473	-0.004	-0.004	0.000	0.000	0.000	0.000
16	D	16	ALA	0	-0.031	-0.001	33.841	-0.005	-0.005	0.000	0.000	0.000	0.000
17	D	17	SER	0	-0.025	-0.037	31.065	0.003	0.003	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.042	-0.016	25.787	0.006	0.006	0.000	0.000	0.000	0.000
19	D	19	LYS	1	0.887	0.927	24.646	-0.137	-0.137	0.000	0.000	0.000	0.000
20	D	20	VAL	0	0.018	0.023	19.212	0.023	0.023	0.000	0.000	0.000	0.000
21	D	21	SER	0	-0.006	-0.003	18.367	-0.034	-0.034	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.047	-0.015	13.883	0.042	0.042	0.000	0.000	0.000	0.000
23	D	23	LYS	1	0.839	0.935	11.067	-0.165	-0.165	0.000	0.000	0.000	0.000
24	D	24	ALA	0	0.059	0.036	10.296	0.175	0.175	0.000	0.000	0.000	0.000
25	D	25	SER	0	-0.008	-0.017	5.785	0.275	0.275	0.000	0.000	0.000	0.000
26	D	26	GLY	0	0.057	0.028	4.066	-0.473	-0.292	0.000	-0.101	-0.080	0.000
27	D	27	TYR	0	-0.008	-0.004	4.672	-0.161	-0.050	-0.001	-0.014	-0.095	0.000
28	D	28	THR	0	0.030	0.006	7.491	0.196	0.196	0.000	0.000	0.000	0.000
29	D	29	PHE	0	-0.006	0.006	11.146	0.092	0.092	0.000	0.000	0.000	0.000
30	D	30	ILE	0	0.028	-0.001	13.025	0.054	0.054	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.001	0.006	14.251	0.050	0.050	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.028	-0.021	11.159	-0.052	-0.052	0.000	0.000	0.000	0.000
33	D	33	HIS	0	0.019	0.015	15.269	0.006	0.006	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.016	-0.006	13.644	-0.017	-0.017	0.000	0.000	0.000	0.000
35	D	35	HIS	0	0.032	0.012	16.960	0.026	0.026	0.000	0.000	0.000	0.000
36	D	36	TRP	0	0.015	0.000	17.663	0.058	0.058	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.011	-0.007	19.338	-0.031	-0.031	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.791	0.874	20.627	-0.138	-0.138	0.000	0.000	0.000	0.000
39	D	39	GLN	0	0.003	0.002	21.843	0.022	0.022	0.000	0.000	0.000	0.000
40	D	40	ALA	0	0.054	0.045	24.381	0.016	0.016	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.004	-0.021	27.282	0.010	0.010	0.000	0.000	0.000	0.000
42	D	42	GLY	0	0.011	0.012	27.879	-0.018	-0.018	0.000	0.000	0.000	0.000
43	D	43	GLN	0	-0.028	-0.003	27.867	-0.024	-0.024	0.000	0.000	0.000	0.000
44	D	44	GLY	0	0.037	0.017	25.796	0.022	0.022	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.017	-0.012	20.037	0.006	0.006	0.000	0.000	0.000	0.000
46	D	46	GLU	-1	-0.747	-0.856	24.054	0.122	0.122	0.000	0.000	0.000	0.000
47	D	47	TRP	0	-0.020	-0.007	21.629	0.017	0.017	0.000	0.000	0.000	0.000
48	D	48	MET	0	-0.031	-0.012	23.658	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	49	GLY	0	0.066	0.011	23.774	-0.014	-0.014	0.000	0.000	0.000	0.000
50	D	50	TRP	0	-0.045	-0.011	20.910	0.012	0.012	0.000	0.000	0.000	0.000
51	D	51	ILE	0	0.000	0.006	19.701	-0.001	-0.001	0.000	0.000	0.000	0.000
52	D	52	ASN	0	-0.015	-0.003	20.140	-0.038	-0.038	0.000	0.000	0.000	0.000
53	D	53	PRO	0	0.006	0.003	16.531	0.019	0.019	0.000	0.000	0.000	0.000
54	D	54	ASN	0	0.039	0.025	19.442	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.023	-0.003	20.734	0.015	0.015	0.000	0.000	0.000	0.000
56	D	56	GLY	0	-0.029	-0.015	23.333	0.009	0.009	0.000	0.000	0.000	0.000
57	D	57	GLU	-1	-0.870	-0.933	24.757	-0.043	-0.043	0.000	0.000	0.000	0.000
58	D	58	THR	0	-0.032	-0.012	24.692	-0.003	-0.003	0.000	0.000	0.000	0.000
59	D	59	ASN	0	-0.007	-0.003	25.735	0.001	0.001	0.000	0.000	0.000	0.000
60	D	60	TYR	0	0.072	0.012	26.244	0.015	0.015	0.000	0.000	0.000	0.000
61	D	61	ALA	0	0.024	0.021	28.246	-0.007	-0.007	0.000	0.000	0.000	0.000
62	D	62	GLN	0	0.053	0.006	29.963	0.007	0.007	0.000	0.000	0.000	0.000
63	D	63	LYS	1	0.854	0.923	30.966	-0.129	-0.129	0.000	0.000	0.000	0.000
64	D	64	PHE	0	-0.007	-0.023	28.243	0.008	0.008	0.000	0.000	0.000	0.000
65	D	65	GLN	0	-0.037	0.000	31.503	-0.002	-0.002	0.000	0.000	0.000	0.000
66	D	66	ASP	-1	-0.854	-0.913	33.189	0.052	0.052	0.000	0.000	0.000	0.000
67	D	67	TRP	0	0.005	-0.006	32.679	0.003	0.003	0.000	0.000	0.000	0.000
68	D	68	VAL	0	-0.040	-0.018	26.599	0.011	0.011	0.000	0.000	0.000	0.000
69	D	69	THR	0	-0.006	0.002	27.913	-0.013	-0.013	0.000	0.000	0.000	0.000
70	D	70	MET	0	-0.036	0.010	23.039	0.015	0.015	0.000	0.000	0.000	0.000
71	D	71	THR	0	0.026	0.005	23.137	-0.015	-0.015	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.840	0.906	19.176	0.087	0.087	0.000	0.000	0.000	0.000
73	D	73	ASP	-1	-0.762	-0.857	19.685	-0.037	-0.037	0.000	0.000	0.000	0.000
74	D	74	THR	0	0.002	-0.014	17.913	0.000	0.000	0.000	0.000	0.000	0.000
75	D	75	SER	0	-0.032	-0.023	17.304	-0.050	-0.050	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.022	-0.014	16.409	-0.031	-0.031	0.000	0.000	0.000	0.000
77	D	77	ASN	0	-0.066	-0.029	13.054	-0.043	-0.043	0.000	0.000	0.000	0.000
78	D	78	THR	0	0.032	0.011	13.797	0.026	0.026	0.000	0.000	0.000	0.000
79	D	79	ALA	0	0.017	0.006	16.263	-0.048	-0.048	0.000	0.000	0.000	0.000
80	D	80	TYR	0	0.006	-0.010	18.141	0.074	0.074	0.000	0.000	0.000	0.000
81	D	81	MET	0	-0.018	0.015	20.938	-0.036	-0.036	0.000	0.000	0.000	0.000
82	D	82	GLU	-1	-0.773	-0.856	23.159	0.133	0.133	0.000	0.000	0.000	0.000
83	D	83	LEU	0	0.011	-0.005	26.662	-0.012	-0.012	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.841	0.906	29.004	-0.092	-0.092	0.000	0.000	0.000	0.000
85	D	85	LEU	0	-0.020	-0.007	29.103	0.000	0.000	0.000	0.000	0.000	0.000
86	D	86	ARG	1	0.857	0.906	32.194	-0.117	-0.117	0.000	0.000	0.000	0.000
87	D	87	SER	0	-0.050	-0.025	34.331	-0.004	-0.004	0.000	0.000	0.000	0.000
88	D	88	ASP	-1	-0.842	-0.922	33.864	0.130	0.130	0.000	0.000	0.000	0.000
89	D	89	ASP	-1	-0.829	-0.879	29.994	0.145	0.145	0.000	0.000	0.000	0.000
90	D	90	THR	0	-0.011	0.009	28.959	0.019	0.019	0.000	0.000	0.000	0.000
91	D	91	ALA	0	0.000	-0.003	25.577	-0.005	-0.005	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.004	0.005	19.974	0.012	0.012	0.000	0.000	0.000	0.000
93	D	93	TYR	0	0.007	-0.021	21.011	-0.034	-0.034	0.000	0.000	0.000	0.000
94	D	94	TYR	0	0.005	-0.004	15.932	0.077	0.077	0.000	0.000	0.000	0.000
95	D	96	ALA	0	0.054	0.009	13.099	0.102	0.102	0.000	0.000	0.000	0.000
96	D	97	ARG	1	0.794	0.903	8.864	0.538	0.538	0.000	0.000	0.000	0.000
97	D	98	GLY	0	0.024	-0.003	12.997	0.024	0.024	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.048	-0.025	12.607	-0.055	-0.055	0.000	0.000	0.000	0.000
99	D	100	MET	0	0.015	0.004	13.286	-0.060	-0.060	0.000	0.000	0.000	0.000
100	D	101	THR	0	0.035	0.014	16.040	0.037	0.037	0.000	0.000	0.000	0.000
101	D	102	MET	0	0.023	0.022	18.420	0.018	0.018	0.000	0.000	0.000	0.000
102	D	103	VAL	0	0.001	0.004	20.099	0.019	0.019	0.000	0.000	0.000	0.000
103	D	104	ARG	1	0.810	0.898	19.833	0.103	0.103	0.000	0.000	0.000	0.000
104	D	105	GLY	0	0.074	0.029	20.065	0.009	0.009	0.000	0.000	0.000	0.000
105	D	106	VAL	0	-0.008	0.000	15.274	0.030	0.030	0.000	0.000	0.000	0.000
106	D	107	MET	0	-0.022	-0.010	15.014	-0.062	-0.062	0.000	0.000	0.000	0.000
107	D	108	MET	0	-0.044	0.003	9.907	0.064	0.064	0.000	0.000	0.000	0.000
108	D	109	ASP	-1	-0.762	-0.865	7.059	-0.326	-0.326	0.000	0.000	0.000	0.000
109	D	110	TRP	0	0.009	-0.020	9.639	-0.127	-0.127	0.000	0.000	0.000	0.000
110	D	111	GLY	0	0.027	0.022	9.741	0.257	0.257	0.000	0.000	0.000	0.000
111	D	112	GLN	0	-0.018	-0.012	11.742	0.039	0.039	0.000	0.000	0.000	0.000
112	D	113	GLY	0	0.035	0.026	13.086	-0.093	-0.093	0.000	0.000	0.000	0.000
113	D	114	THR	0	-0.087	-0.061	16.603	0.036	0.036	0.000	0.000	0.000	0.000
114	D	115	LEU	0	-0.015	0.009	19.542	-0.042	-0.042	0.000	0.000	0.000	0.000
115	D	116	VAL	0	0.014	0.005	23.026	0.003	0.003	0.000	0.000	0.000	0.000
116	D	117	THR	0	0.011	0.008	26.005	-0.017	-0.017	0.000	0.000	0.000	0.000
117	D	118	VAL	0	-0.002	-0.002	29.432	-0.005	-0.005	0.000	0.000	0.000	0.000
118	D	119	SER	0	0.023	0.004	32.584	-0.010	-0.010	0.000	0.000	0.000	0.000
119	D	120	SER	0	0.053	0.005	35.759	0.003	0.003	0.000	0.000	0.000	0.000
120	D	121	ALA	0	0.015	0.031	36.781	-0.005	-0.005	0.000	0.000	0.000	0.000
121	D	122	SER	0	-0.008	-0.024	36.226	0.002	0.002	0.000	0.000	0.000	0.000
122	D	123	THR	0	-0.034	-0.020	31.390	0.003	0.003	0.000	0.000	0.000	0.000
123	D	124	LYS	1	0.859	0.919	33.118	-0.180	-0.180	0.000	0.000	0.000	0.000
124	D	125	GLY	0	0.069	0.038	31.756	0.013	0.013	0.000	0.000	0.000	0.000
125	D	126	PRO	0	-0.048	-0.026	28.923	-0.013	-0.013	0.000	0.000	0.000	0.000
126	D	127	SER	0	-0.030	0.001	32.209	-0.012	-0.012	0.000	0.000	0.000	0.000
127	D	128	VAL	0	-0.003	-0.015	29.734	0.007	0.007	0.000	0.000	0.000	0.000
128	D	129	PHE	0	0.002	-0.004	32.879	-0.010	-0.010	0.000	0.000	0.000	0.000
129	D	130	PRO	0	0.012	-0.009	32.280	0.006	0.006	0.000	0.000	0.000	0.000
130	D	131	LEU	0	-0.017	0.009	33.588	-0.009	-0.009	0.000	0.000	0.000	0.000
131	D	132	ALA	0	-0.004	-0.008	35.113	0.001	0.001	0.000	0.000	0.000	0.000
132	D	133	PRO	0	0.010	0.000	34.909	0.000	0.000	0.000	0.000	0.000	0.000
133	D	144	ALA	0	0.014	-0.005	31.881	0.001	0.001	0.000	0.000	0.000	0.000
134	D	145	LEU	0	-0.051	-0.005	29.526	-0.008	-0.008	0.000	0.000	0.000	0.000
135	D	146	GLY	0	0.048	0.019	29.501	0.013	0.013	0.000	0.000	0.000	0.000
136	D	147	CYS	0	-0.048	-0.006	24.836	0.002	0.002	0.000	0.000	0.000	0.000
137	D	148	LEU	0	0.026	0.033	30.730	0.011	0.011	0.000	0.000	0.000	0.000
138	D	149	VAL	0	0.001	-0.001	28.042	-0.002	-0.002	0.000	0.000	0.000	0.000
139	D	150	LYS	1	0.875	0.907	31.430	-0.151	-0.151	0.000	0.000	0.000	0.000
140	D	151	ASP	-1	-0.758	-0.850	34.080	0.157	0.157	0.000	0.000	0.000	0.000
141	D	152	TYR	0	0.002	-0.014	28.844	-0.007	-0.007	0.000	0.000	0.000	0.000
142	D	153	PHE	0	0.056	0.029	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	154	PRO	0	-0.001	0.015	28.839	-0.004	-0.004	0.000	0.000	0.000	0.000
144	D	155	GLU	-1	-0.713	-0.850	26.302	0.323	0.323	0.000	0.000	0.000	0.000
145	D	156	PRO	0	-0.044	-0.024	22.049	-0.007	-0.007	0.000	0.000	0.000	0.000
146	D	157	VAL	0	-0.020	-0.017	24.548	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	158	THR	0	-0.065	-0.033	19.077	0.044	0.044	0.000	0.000	0.000	0.000
148	D	159	VAL	0	0.024	-0.002	21.464	-0.033	-0.033	0.000	0.000	0.000	0.000
149	D	160	SER	0	-0.016	0.013	18.785	0.039	0.039	0.000	0.000	0.000	0.000
150	D	161	TRP	0	0.056	0.016	19.987	-0.050	-0.050	0.000	0.000	0.000	0.000
151	D	162	ASN	0	0.031	0.013	20.227	0.003	0.003	0.000	0.000	0.000	0.000
152	D	163	SER	0	0.007	0.003	17.327	0.029	0.029	0.000	0.000	0.000	0.000
153	D	164	GLY	0	0.027	0.016	15.801	0.056	0.056	0.000	0.000	0.000	0.000
154	D	165	ALA	0	-0.050	-0.025	16.557	0.001	0.001	0.000	0.000	0.000	0.000
155	D	166	LEU	0	-0.030	-0.007	18.389	-0.037	-0.037	0.000	0.000	0.000	0.000
156	D	167	THR	0	0.030	0.013	15.093	0.014	0.014	0.000	0.000	0.000	0.000
157	D	168	SER	0	0.012	0.015	18.023	0.016	0.016	0.000	0.000	0.000	0.000
158	D	169	GLY	0	0.021	0.001	21.070	-0.017	-0.017	0.000	0.000	0.000	0.000
159	D	170	VAL	0	-0.032	-0.012	20.274	-0.016	-0.016	0.000	0.000	0.000	0.000
160	D	171	HIS	0	0.012	0.005	23.220	0.025	0.025	0.000	0.000	0.000	0.000
161	D	172	THR	0	-0.026	-0.014	21.883	-0.006	-0.006	0.000	0.000	0.000	0.000
162	D	173	PHE	0	-0.007	-0.006	24.834	0.005	0.005	0.000	0.000	0.000	0.000
163	D	174	PRO	0	0.024	-0.004	27.150	0.016	0.016	0.000	0.000	0.000	0.000
164	D	175	ALA	0	-0.015	0.008	28.139	-0.014	-0.014	0.000	0.000	0.000	0.000
165	D	176	VAL	0	-0.002	-0.002	29.805	-0.010	-0.010	0.000	0.000	0.000	0.000
166	D	177	LEU	0	-0.048	-0.018	33.656	0.001	0.001	0.000	0.000	0.000	0.000
167	D	178	GLN	0	0.001	-0.003	35.527	-0.016	-0.016	0.000	0.000	0.000	0.000
168	D	179	SER	0	0.021	-0.007	38.779	0.000	0.000	0.000	0.000	0.000	0.000
169	D	180	SER	0	-0.016	-0.014	39.709	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	181	GLY	0	0.010	0.013	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	182	LEU	0	-0.070	-0.024	35.828	0.010	0.010	0.000	0.000	0.000	0.000
172	D	183	TYR	0	0.025	0.008	31.366	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	184	SER	0	-0.078	-0.037	32.384	-0.009	-0.009	0.000	0.000	0.000	0.000
174	D	185	LEU	0	0.029	0.032	26.495	0.000	0.000	0.000	0.000	0.000	0.000
175	D	186	SER	0	0.008	-0.005	30.077	-0.010	-0.010	0.000	0.000	0.000	0.000
176	D	187	SER	0	-0.011	-0.014	25.572	0.034	0.034	0.000	0.000	0.000	0.000
177	D	188	VAL	0	0.018	0.009	27.286	-0.017	-0.017	0.000	0.000	0.000	0.000
178	D	189	VAL	0	0.060	0.034	24.800	0.019	0.019	0.000	0.000	0.000	0.000
179	D	190	THR	0	-0.009	-0.013	27.309	-0.011	-0.011	0.000	0.000	0.000	0.000
180	D	191	VAL	0	0.042	0.038	28.903	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	192	PRO	0	-0.028	-0.009	30.466	-0.009	-0.009	0.000	0.000	0.000	0.000
182	D	200	THR	0	-0.018	-0.004	30.423	-0.002	-0.002	0.000	0.000	0.000	0.000
183	D	201	TYR	0	0.047	0.016	25.850	0.006	0.006	0.000	0.000	0.000	0.000
184	D	202	ILE	0	0.003	0.010	23.534	-0.014	-0.014	0.000	0.000	0.000	0.000
185	D	204	ASN	0	-0.016	-0.041	20.701	-0.056	-0.056	0.000	0.000	0.000	0.000
186	D	205	VAL	0	0.006	0.012	23.097	0.040	0.040	0.000	0.000	0.000	0.000
187	D	206	ASN	0	0.010	-0.011	21.644	-0.003	-0.003	0.000	0.000	0.000	0.000
188	D	207	HIS	0	0.013	0.030	23.369	0.027	0.027	0.000	0.000	0.000	0.000
189	D	208	LYS	1	0.968	0.993	17.695	-0.653	-0.653	0.000	0.000	0.000	0.000
190	D	209	PRO	0	0.021	0.009	24.067	-0.018	-0.018	0.000	0.000	0.000	0.000
191	D	210	SER	0	-0.010	-0.028	27.275	-0.021	-0.021	0.000	0.000	0.000	0.000
192	D	211	ASN	0	-0.048	-0.020	25.708	0.004	0.004	0.000	0.000	0.000	0.000
193	D	212	THR	0	0.011	0.017	26.981	-0.020	-0.020	0.000	0.000	0.000	0.000
194	D	213	LYS	1	0.825	0.897	22.303	-0.338	-0.338	0.000	0.000	0.000	0.000
195	D	214	VAL	0	-0.037	-0.018	26.457	-0.026	-0.026	0.000	0.000	0.000	0.000
196	D	215	ASP	-1	-0.749	-0.847	24.943	0.333	0.333	0.000	0.000	0.000	0.000
197	D	216	LYS	1	0.858	0.916	27.769	-0.217	-0.217	0.000	0.000	0.000	0.000
198	D	217	ARG	1	0.850	0.908	29.056	-0.127	-0.127	0.000	0.000	0.000	0.000
199	D	218	VAL	0	0.006	0.006	29.937	-0.007	-0.007	0.000	0.000	0.000	0.000
200	D	219	GLU	-1	-0.813	-0.905	32.297	0.112	0.112	0.000	0.000	0.000	0.000
201	D	220	PRO	0	0.016	0.008	35.165	-0.002	-0.002	0.000	0.000	0.000	0.000
202	D	221	LYS	1	0.841	0.922	38.197	-0.112	-0.112	0.000	0.000	0.000	0.000
203	D	222	SER	0	0.030	0.011	41.731	0.002	0.002	0.000	0.000	0.000	0.000
204	D	223	CYS	0	-0.047	-0.022	43.789	0.006	0.006	0.000	0.000	0.000	0.000
205	D	224	ASP	-1	-0.926	-0.943	46.374	0.074	0.074	0.000	0.000	0.000	0.000

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