FMO DATABASE

FMODB ID: 1739Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2122030.415797
FMO2-HF: Nuclear repulsion	2040983.624749
FMO2-HF: Total energy	-81046.791049
FMO2-MP2: Total energy	-81276.285088

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.
-9.956	-7.176	4.072	-2.876	-3.973	0.023

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 : 0.051 / 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	H	3	GLN	0	-0.019	-0.013	2.094	-9.424	-6.966	4.074	-2.755	-3.777	0.023
4	H	4	LEU	0	-0.011	-0.008	5.360	-0.729	-0.711	-0.001	-0.001	-0.014	0.000
5	H	5	VAL	0	0.009	0.013	8.817	0.327	0.327	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.011	-0.027	11.246	-0.197	-0.197	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.038	-0.020	14.947	0.068	0.068	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.062	0.003	18.110	-0.056	-0.056	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.074	-0.014	19.510	0.044	0.044	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.840	-0.938	22.256	0.349	0.349	0.000	0.000	0.000	0.000
11	H	11	MET	0	0.003	0.026	25.908	-0.004	-0.004	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.876	0.932	28.124	-0.220	-0.220	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.918	0.973	31.699	-0.139	-0.139	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.065	0.013	34.748	0.002	0.002	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.016	0.008	36.507	-0.004	-0.004	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.038	-0.005	33.722	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.018	-0.037	31.050	0.003	0.003	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.046	-0.019	25.701	0.007	0.007	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.888	0.930	24.483	-0.131	-0.131	0.000	0.000	0.000	0.000
20	H	20	VAL	0	0.010	0.019	19.178	0.020	0.020	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.003	-0.003	18.236	-0.035	-0.035	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.037	-0.008	13.828	0.036	0.036	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.843	0.934	11.088	-0.172	-0.172	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.058	0.035	10.287	0.166	0.166	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.009	-0.017	5.872	0.268	0.268	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.059	0.030	4.024	-0.484	-0.296	0.000	-0.104	-0.083	0.000
27	H	27	TYR	0	-0.011	-0.004	4.619	-0.171	-0.055	-0.001	-0.016	-0.099	0.000
28	H	28	THR	0	0.030	0.006	7.418	0.205	0.205	0.000	0.000	0.000	0.000
29	H	29	PHE	0	-0.001	0.007	11.114	0.089	0.089	0.000	0.000	0.000	0.000
30	H	30	ILE	0	0.032	-0.002	12.919	0.050	0.050	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.007	0.004	14.185	0.049	0.049	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.033	-0.022	11.145	-0.047	-0.047	0.000	0.000	0.000	0.000
33	H	33	HIS	0	0.005	0.013	15.273	0.006	0.006	0.000	0.000	0.000	0.000
34	H	34	LEU	0	-0.008	-0.001	13.607	-0.020	-0.020	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.018	0.006	16.913	0.025	0.025	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.013	0.000	17.633	0.055	0.055	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.013	-0.008	19.295	-0.032	-0.032	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.792	0.875	20.618	-0.136	-0.136	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.006	0.006	21.691	0.021	0.021	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.051	0.044	24.308	0.015	0.015	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.009	-0.019	27.092	0.010	0.010	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.011	0.012	27.427	-0.018	-0.018	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.030	-0.004	27.601	-0.024	-0.024	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.037	0.018	25.744	0.022	0.022	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.015	-0.011	20.014	0.006	0.006	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.747	-0.856	24.057	0.119	0.119	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.022	-0.005	21.617	0.017	0.017	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.031	-0.013	23.596	-0.002	-0.002	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.077	0.013	23.680	-0.014	-0.014	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.050	-0.018	20.924	0.009	0.009	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.017	0.016	19.748	-0.001	-0.001	0.000	0.000	0.000	0.000
52	H	52	ASN	0	-0.013	-0.004	20.071	-0.027	-0.027	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.020	0.013	16.365	0.020	0.020	0.000	0.000	0.000	0.000
54	H	54	ASN	0	0.018	0.019	19.282	-0.008	-0.008	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.016	-0.004	20.717	0.018	0.018	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.038	-0.032	23.291	0.008	0.008	0.000	0.000	0.000	0.000
57	H	57	GLU	-1	-0.815	-0.885	24.665	0.001	0.001	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.109	-0.068	24.667	-0.001	-0.001	0.000	0.000	0.000	0.000
59	H	59	ASN	0	0.013	0.001	25.771	-0.001	-0.001	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.067	0.016	26.255	0.016	0.016	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.023	0.021	28.237	-0.007	-0.007	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.060	0.012	29.991	0.007	0.007	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.845	0.916	30.926	-0.126	-0.126	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.021	-0.033	28.170	0.009	0.009	0.000	0.000	0.000	0.000
65	H	65	GLN	0	-0.046	-0.006	31.494	-0.001	-0.001	0.000	0.000	0.000	0.000
66	H	66	ASP	-1	-0.825	-0.901	33.095	0.049	0.049	0.000	0.000	0.000	0.000
67	H	67	TRP	0	-0.012	-0.010	32.645	0.003	0.003	0.000	0.000	0.000	0.000
68	H	68	VAL	0	-0.031	-0.014	26.542	0.012	0.012	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.005	0.002	27.833	-0.013	-0.013	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.033	0.010	23.055	0.016	0.016	0.000	0.000	0.000	0.000
71	H	71	THR	0	0.017	0.003	23.134	-0.014	-0.014	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.845	0.905	19.427	0.082	0.082	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.793	-0.858	19.498	-0.014	-0.014	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.004	-0.020	18.082	-0.003	-0.003	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.009	-0.011	17.467	-0.049	-0.049	0.000	0.000	0.000	0.000
76	H	76	ILE	0	-0.022	-0.014	16.467	-0.029	-0.029	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.068	-0.035	13.015	-0.035	-0.035	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.031	0.011	13.790	0.023	0.023	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.019	0.010	16.238	-0.051	-0.051	0.000	0.000	0.000	0.000
80	H	80	TYR	0	0.000	-0.011	18.154	0.074	0.074	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.008	0.021	20.924	-0.035	-0.035	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.778	-0.862	23.148	0.131	0.131	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.014	-0.001	26.626	-0.012	-0.012	0.000	0.000	0.000	0.000
84	H	84	ARG	1	0.845	0.916	28.966	-0.090	-0.090	0.000	0.000	0.000	0.000
85	H	85	LEU	0	-0.040	-0.017	29.173	0.001	0.001	0.000	0.000	0.000	0.000
86	H	86	ARG	1	0.855	0.905	32.135	-0.116	-0.116	0.000	0.000	0.000	0.000
87	H	87	SER	0	-0.031	-0.016	34.261	-0.004	-0.004	0.000	0.000	0.000	0.000
88	H	88	ASP	-1	-0.842	-0.927	33.691	0.131	0.131	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.825	-0.876	29.973	0.144	0.144	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.003	0.019	28.820	0.019	0.019	0.000	0.000	0.000	0.000
91	H	91	ALA	0	0.006	0.000	25.510	-0.005	-0.005	0.000	0.000	0.000	0.000
92	H	92	VAL	0	0.003	0.008	19.861	0.012	0.012	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.003	-0.026	20.932	-0.036	-0.036	0.000	0.000	0.000	0.000
94	H	94	TYR	0	0.008	-0.005	15.850	0.075	0.075	0.000	0.000	0.000	0.000
95	H	96	ALA	0	0.057	0.011	13.118	0.097	0.097	0.000	0.000	0.000	0.000
96	H	97	ARG	1	0.794	0.902	8.749	0.541	0.541	0.000	0.000	0.000	0.000
97	H	98	GLY	0	0.015	-0.007	12.989	0.024	0.024	0.000	0.000	0.000	0.000
98	H	99	GLY	0	-0.046	-0.025	12.724	-0.053	-0.053	0.000	0.000	0.000	0.000
99	H	100	MET	0	0.022	0.006	13.334	-0.056	-0.056	0.000	0.000	0.000	0.000
100	H	101	THR	0	0.036	0.017	16.150	0.035	0.035	0.000	0.000	0.000	0.000
101	H	102	MET	0	0.031	0.021	18.528	0.017	0.017	0.000	0.000	0.000	0.000
102	H	103	VAL	0	-0.007	0.003	20.063	0.018	0.018	0.000	0.000	0.000	0.000
103	H	104	ARG	1	0.812	0.899	19.858	0.098	0.098	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.075	0.029	20.075	0.008	0.008	0.000	0.000	0.000	0.000
105	H	106	VAL	0	-0.004	0.002	15.125	0.028	0.028	0.000	0.000	0.000	0.000
106	H	107	MET	0	-0.024	-0.008	15.084	-0.046	-0.046	0.000	0.000	0.000	0.000
107	H	108	MET	0	-0.039	0.001	10.000	0.062	0.062	0.000	0.000	0.000	0.000
108	H	109	ASP	-1	-0.760	-0.862	7.010	-0.345	-0.345	0.000	0.000	0.000	0.000
109	H	110	TRP	0	0.011	-0.021	9.598	-0.122	-0.122	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.026	0.021	9.695	0.248	0.248	0.000	0.000	0.000	0.000
111	H	112	GLN	0	-0.008	-0.005	11.702	0.038	0.038	0.000	0.000	0.000	0.000
112	H	113	GLY	0	0.031	0.026	12.978	-0.093	-0.093	0.000	0.000	0.000	0.000
113	H	114	THR	0	-0.074	-0.051	16.506	0.036	0.036	0.000	0.000	0.000	0.000
114	H	115	LEU	0	-0.021	0.007	19.470	-0.043	-0.043	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.001	0.004	22.934	-0.001	-0.001	0.000	0.000	0.000	0.000
116	H	117	THR	0	0.010	0.006	25.820	-0.017	-0.017	0.000	0.000	0.000	0.000
117	H	118	VAL	0	-0.013	-0.002	29.353	-0.005	-0.005	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.038	0.006	32.457	-0.011	-0.011	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.048	0.003	35.683	0.004	0.004	0.000	0.000	0.000	0.000
120	H	121	ALA	0	0.011	0.026	36.844	-0.004	-0.004	0.000	0.000	0.000	0.000
121	H	122	SER	0	-0.005	-0.018	36.604	0.004	0.004	0.000	0.000	0.000	0.000
122	H	123	THR	0	0.005	-0.013	30.832	0.000	0.000	0.000	0.000	0.000	0.000
123	H	124	LYS	1	0.878	0.931	33.053	-0.163	-0.163	0.000	0.000	0.000	0.000
124	H	125	GLY	0	0.055	0.033	31.538	0.013	0.013	0.000	0.000	0.000	0.000
125	H	126	PRO	0	-0.029	-0.016	29.243	-0.010	-0.010	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.025	0.008	32.546	-0.008	-0.008	0.000	0.000	0.000	0.000
127	H	128	VAL	0	0.007	-0.020	30.617	0.008	0.008	0.000	0.000	0.000	0.000
128	H	129	PHE	0	0.001	-0.002	33.799	-0.009	-0.009	0.000	0.000	0.000	0.000
129	H	130	PRO	0	-0.021	-0.017	33.218	0.001	0.001	0.000	0.000	0.000	0.000
130	H	131	LEU	0	0.021	0.015	34.530	-0.011	-0.011	0.000	0.000	0.000	0.000
131	H	132	ALA	0	-0.002	-0.002	35.939	0.003	0.003	0.000	0.000	0.000	0.000
132	H	133	PRO	0	0.034	0.028	35.504	0.002	0.002	0.000	0.000	0.000	0.000
133	H	145	LEU	0	0.062	0.031	29.693	-0.005	-0.005	0.000	0.000	0.000	0.000
134	H	146	GLY	0	-0.069	-0.037	32.200	0.003	0.003	0.000	0.000	0.000	0.000
135	H	147	CYS	0	-0.036	-0.023	24.767	0.027	0.027	0.000	0.000	0.000	0.000
136	H	148	LEU	0	0.022	0.031	30.927	0.011	0.011	0.000	0.000	0.000	0.000
137	H	149	VAL	0	-0.009	-0.010	28.864	-0.004	-0.004	0.000	0.000	0.000	0.000
138	H	150	LYS	1	0.819	0.882	32.288	-0.147	-0.147	0.000	0.000	0.000	0.000
139	H	151	ASP	-1	-0.790	-0.885	34.916	0.152	0.152	0.000	0.000	0.000	0.000
140	H	152	TYR	0	-0.010	-0.004	29.071	-0.007	-0.007	0.000	0.000	0.000	0.000
141	H	153	PHE	0	-0.002	-0.005	32.371	-0.005	-0.005	0.000	0.000	0.000	0.000
142	H	154	PRO	0	-0.017	0.002	29.201	-0.003	-0.003	0.000	0.000	0.000	0.000
143	H	155	GLU	-1	-0.700	-0.838	26.209	0.319	0.319	0.000	0.000	0.000	0.000
144	H	156	PRO	0	-0.041	-0.028	22.127	-0.010	-0.010	0.000	0.000	0.000	0.000
145	H	157	VAL	0	-0.035	-0.025	24.616	-0.003	-0.003	0.000	0.000	0.000	0.000
146	H	158	THR	0	-0.042	-0.015	19.386	0.037	0.037	0.000	0.000	0.000	0.000
147	H	159	VAL	0	0.033	0.000	21.709	-0.032	-0.032	0.000	0.000	0.000	0.000
148	H	160	SER	0	-0.024	-0.004	18.661	0.074	0.074	0.000	0.000	0.000	0.000
149	H	161	TRP	0	0.042	0.018	20.198	-0.045	-0.045	0.000	0.000	0.000	0.000
150	H	162	ASN	0	0.045	0.010	20.093	0.012	0.012	0.000	0.000	0.000	0.000
151	H	163	SER	0	-0.018	-0.025	17.563	0.005	0.005	0.000	0.000	0.000	0.000
152	H	164	GLY	0	-0.008	-0.001	15.777	0.090	0.090	0.000	0.000	0.000	0.000
153	H	165	ALA	0	-0.026	0.000	16.267	0.008	0.008	0.000	0.000	0.000	0.000
154	H	166	LEU	0	-0.050	-0.015	17.560	-0.036	-0.036	0.000	0.000	0.000	0.000
155	H	167	THR	0	0.022	0.008	14.993	0.002	0.002	0.000	0.000	0.000	0.000
156	H	168	SER	0	0.004	0.006	17.795	0.013	0.013	0.000	0.000	0.000	0.000
157	H	169	GLY	0	0.010	-0.005	20.925	-0.010	-0.010	0.000	0.000	0.000	0.000
158	H	170	VAL	0	-0.030	-0.011	20.404	-0.017	-0.017	0.000	0.000	0.000	0.000
159	H	171	HIS	0	-0.001	0.000	23.822	0.015	0.015	0.000	0.000	0.000	0.000
160	H	172	THR	0	-0.021	-0.006	22.711	-0.006	-0.006	0.000	0.000	0.000	0.000
161	H	173	PHE	0	-0.007	-0.009	25.487	0.005	0.005	0.000	0.000	0.000	0.000
162	H	174	PRO	0	0.022	-0.004	27.480	0.015	0.015	0.000	0.000	0.000	0.000
163	H	175	ALA	0	-0.011	0.009	28.379	-0.014	-0.014	0.000	0.000	0.000	0.000
164	H	176	VAL	0	-0.006	0.000	30.089	-0.009	-0.009	0.000	0.000	0.000	0.000
165	H	177	LEU	0	-0.020	-0.013	33.184	0.000	0.000	0.000	0.000	0.000	0.000
166	H	178	GLN	0	0.006	0.006	35.937	-0.017	-0.017	0.000	0.000	0.000	0.000
167	H	179	SER	0	0.025	0.000	39.112	-0.001	-0.001	0.000	0.000	0.000	0.000
168	H	180	SER	0	-0.005	-0.001	40.500	-0.003	-0.003	0.000	0.000	0.000	0.000
169	H	181	GLY	0	-0.005	0.002	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
170	H	182	LEU	0	-0.072	-0.022	36.172	0.009	0.009	0.000	0.000	0.000	0.000
171	H	183	TYR	0	0.005	-0.009	30.574	0.001	0.001	0.000	0.000	0.000	0.000
172	H	184	SER	0	-0.044	-0.020	33.083	-0.008	-0.008	0.000	0.000	0.000	0.000
173	H	185	LEU	0	0.031	0.026	27.038	0.002	0.002	0.000	0.000	0.000	0.000
174	H	186	SER	0	0.046	0.013	30.559	-0.006	-0.006	0.000	0.000	0.000	0.000
175	H	187	SER	0	0.019	0.010	25.953	0.026	0.026	0.000	0.000	0.000	0.000
176	H	188	VAL	0	0.016	0.030	27.893	-0.013	-0.013	0.000	0.000	0.000	0.000
177	H	189	VAL	0	0.021	0.000	24.407	0.023	0.023	0.000	0.000	0.000	0.000
178	H	190	THR	0	-0.001	-0.008	25.743	-0.017	-0.017	0.000	0.000	0.000	0.000
179	H	191	VAL	0	0.003	0.010	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
180	H	192	PRO	0	-0.005	0.013	29.354	-0.007	-0.007	0.000	0.000	0.000	0.000
181	H	200	THR	0	0.004	-0.008	29.481	0.001	0.001	0.000	0.000	0.000	0.000
182	H	201	TYR	0	0.003	0.008	25.072	0.005	0.005	0.000	0.000	0.000	0.000
183	H	202	ILE	0	-0.004	-0.010	23.910	-0.011	-0.011	0.000	0.000	0.000	0.000
184	H	204	ASN	0	0.013	-0.014	22.080	-0.005	-0.005	0.000	0.000	0.000	0.000
185	H	205	VAL	0	0.024	0.010	23.174	0.036	0.036	0.000	0.000	0.000	0.000
186	H	206	ASN	0	0.008	-0.004	20.659	-0.039	-0.039	0.000	0.000	0.000	0.000
187	H	207	HIS	0	0.041	0.038	23.652	0.020	0.020	0.000	0.000	0.000	0.000
188	H	208	LYS	1	0.921	0.963	20.893	-0.401	-0.401	0.000	0.000	0.000	0.000
189	H	209	PRO	0	-0.010	0.008	24.205	-0.017	-0.017	0.000	0.000	0.000	0.000
190	H	210	SER	0	-0.010	-0.002	27.474	-0.023	-0.023	0.000	0.000	0.000	0.000
191	H	211	ASN	0	-0.043	-0.021	25.350	0.014	0.014	0.000	0.000	0.000	0.000
192	H	212	THR	0	0.025	0.010	26.376	0.003	0.003	0.000	0.000	0.000	0.000
193	H	213	LYS	1	0.901	0.942	21.713	-0.372	-0.372	0.000	0.000	0.000	0.000
194	H	214	VAL	0	-0.030	-0.018	26.655	-0.026	-0.026	0.000	0.000	0.000	0.000
195	H	215	ASP	-1	-0.785	-0.866	25.325	0.312	0.312	0.000	0.000	0.000	0.000
196	H	216	LYS	1	0.864	0.920	27.938	-0.200	-0.200	0.000	0.000	0.000	0.000
197	H	217	ARG	1	0.844	0.917	29.242	-0.119	-0.119	0.000	0.000	0.000	0.000
198	H	218	VAL	0	-0.030	-0.007	30.362	-0.004	-0.004	0.000	0.000	0.000	0.000
199	H	219	GLU	-1	-0.814	-0.893	32.744	0.111	0.111	0.000	0.000	0.000	0.000
200	H	220	PRO	0	0.007	0.005	36.035	0.003	0.003	0.000	0.000	0.000	0.000
201	H	221	LYS	1	0.894	0.938	38.242	-0.126	-0.126	0.000	0.000	0.000	0.000
202	H	222	SER	0	0.032	0.026	42.301	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	223	CYS	0	-0.078	-0.054	44.468	0.006	0.006	0.000	0.000	0.000	0.000
204	H	224	ASP	-1	-0.912	-0.934	47.136	0.070	0.070	0.000	0.000	0.000	0.000

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