FMO DATABASE

FMODB ID: 2J5GR

Calculation Name: 4YE4-H-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4YE4

Chain ID: H

ChEMBL ID:

UniProt ID: Q69994

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2326785.522083
FMO2-HF: Nuclear repulsion	2240366.568132
FMO2-HF: Total energy	-86418.953951
FMO2-MP2: Total energy	-86668.970937

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:2:MET)

Summations of interaction energy for fragment #1(H:2:MET)

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.
-15.053	-5.623	11.06	-6.956	-13.533	-0.037

Interaction energy analysis for fragmet #1(H:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / 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	4	LEU	0	0.056	0.027	3.805	-1.252	1.051	-0.032	-1.139	-1.133	0.004
4	H	5	MET	0	-0.048	-0.020	6.904	0.125	0.125	0.000	0.000	0.000	0.000
5	H	6	GLN	0	0.039	-0.002	9.792	-0.046	-0.046	0.000	0.000	0.000	0.000
6	H	7	SER	0	0.036	0.003	13.102	0.052	0.052	0.000	0.000	0.000	0.000
7	H	8	GLY	0	-0.038	0.041	16.383	0.026	0.026	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.015	-0.007	19.456	0.012	0.012	0.000	0.000	0.000	0.000
9	H	10	VAL	0	-0.008	-0.028	21.618	0.018	0.018	0.000	0.000	0.000	0.000
10	H	11	MET	0	-0.018	0.002	24.866	-0.010	-0.010	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.021	-0.006	28.524	0.006	0.006	0.000	0.000	0.000	0.000
12	H	13	ARG	1	0.920	0.961	30.836	0.064	0.064	0.000	0.000	0.000	0.000
13	H	14	PRO	0	-0.024	-0.031	33.430	-0.004	-0.004	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.023	-0.008	33.563	0.007	0.007	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.858	-0.918	32.215	-0.076	-0.076	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.022	-0.014	28.731	-0.009	-0.009	0.000	0.000	0.000	0.000
17	H	18	ALA	0	0.007	0.005	25.134	0.007	0.007	0.000	0.000	0.000	0.000
18	H	19	THR	0	-0.023	-0.014	21.000	-0.010	-0.010	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.024	0.003	17.918	0.007	0.007	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.002	-0.009	15.881	0.010	0.010	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.059	-0.023	10.480	-0.063	-0.063	0.000	0.000	0.000	0.000
22	H	23	VAL	0	0.035	0.029	9.823	0.020	0.020	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.019	0.020	6.287	-0.070	-0.070	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.042	-0.028	4.532	0.435	0.607	-0.001	-0.048	-0.122	0.000
25	H	26	GLY	0	0.060	0.016	2.403	-2.280	-0.373	2.736	-2.472	-2.172	-0.016
26	H	27	PHE	0	0.016	0.006	2.094	-5.687	-3.229	4.935	-1.783	-5.610	-0.018
27	H	28	ASP	-1	-0.805	-0.890	3.954	-0.017	0.152	0.004	-0.059	-0.113	0.000
28	H	29	PHE	0	0.011	0.008	7.288	-0.265	-0.265	0.000	0.000	0.000	0.000
29	H	30	SER	0	-0.033	-0.047	8.775	-0.113	-0.113	0.000	0.000	0.000	0.000
30	H	31	ARG	1	0.864	0.958	9.354	-0.001	-0.001	0.000	0.000	0.000	0.000
31	H	32	ASN	0	0.004	-0.005	5.778	-0.470	-0.470	0.000	0.000	0.000	0.000
32	H	33	GLY	0	0.016	0.041	8.521	0.189	0.189	0.000	0.000	0.000	0.000
33	H	34	PHE	0	-0.024	-0.025	6.283	-0.237	-0.237	0.000	0.000	0.000	0.000
34	H	35	GLU	-1	-0.759	-0.864	10.743	-0.491	-0.491	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.044	-0.026	12.996	-0.071	-0.071	0.000	0.000	0.000	0.000
36	H	37	LEU	0	0.002	-0.002	13.730	0.047	0.047	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.824	0.910	16.668	0.249	0.249	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.021	0.000	18.976	-0.002	-0.002	0.000	0.000	0.000	0.000
39	H	40	GLY	0	0.012	-0.014	21.105	0.019	0.019	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.032	0.012	24.623	-0.010	-0.010	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.000	-0.003	26.715	0.008	0.008	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.878	1.004	24.670	0.210	0.210	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.034	0.008	22.401	-0.001	-0.001	0.000	0.000	0.000	0.000
44	H	45	LEU	0	0.015	-0.018	15.944	-0.002	-0.002	0.000	0.000	0.000	0.000
45	H	46	GLN	0	0.025	0.012	20.010	0.021	0.021	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.031	0.024	16.229	0.028	0.028	0.000	0.000	0.000	0.000
47	H	48	LEU	0	-0.033	-0.014	18.305	0.049	0.049	0.000	0.000	0.000	0.000
48	H	49	ALA	0	0.008	-0.005	18.118	0.047	0.047	0.000	0.000	0.000	0.000
49	H	50	THR	0	0.020	0.008	14.293	-0.044	-0.044	0.000	0.000	0.000	0.000
50	H	51	VAL	0	-0.042	-0.012	13.876	0.074	0.074	0.000	0.000	0.000	0.000
51	H	52	THR	0	0.105	0.043	13.501	-0.074	-0.074	0.000	0.000	0.000	0.000
52	H	53	PHE	0	0.041	0.004	11.938	0.031	0.031	0.000	0.000	0.000	0.000
53	H	54	GLU	-1	-0.852	-0.906	13.630	-0.137	-0.137	0.000	0.000	0.000	0.000
54	H	55	SER	0	-0.050	-0.043	16.408	0.019	0.019	0.000	0.000	0.000	0.000
55	H	56	LYS	1	0.850	0.935	18.071	0.197	0.197	0.000	0.000	0.000	0.000
56	H	57	THR	0	-0.005	-0.007	18.162	-0.036	-0.036	0.000	0.000	0.000	0.000
57	H	58	HIS	0	0.003	0.016	19.408	0.009	0.009	0.000	0.000	0.000	0.000
58	H	59	VAL	0	0.024	0.006	20.233	-0.028	-0.028	0.000	0.000	0.000	0.000
59	H	60	THR	0	0.034	0.014	22.666	0.025	0.025	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.020	-0.011	24.376	0.012	0.012	0.000	0.000	0.000	0.000
61	H	62	SER	0	-0.015	0.001	27.217	0.008	0.008	0.000	0.000	0.000	0.000
62	H	63	ALA	0	0.012	0.003	25.307	0.008	0.008	0.000	0.000	0.000	0.000
63	H	64	ARG	1	0.892	0.946	25.544	0.194	0.194	0.000	0.000	0.000	0.000
64	H	65	GLY	0	0.012	0.012	27.836	0.010	0.010	0.000	0.000	0.000	0.000
65	H	66	ARG	1	0.805	0.881	27.949	0.168	0.168	0.000	0.000	0.000	0.000
66	H	67	PHE	0	-0.016	-0.008	23.255	-0.002	-0.002	0.000	0.000	0.000	0.000
67	H	68	THR	0	0.000	-0.005	23.026	0.008	0.008	0.000	0.000	0.000	0.000
68	H	69	ILE	0	-0.022	0.013	15.210	-0.001	-0.001	0.000	0.000	0.000	0.000
69	H	70	SER	0	-0.007	-0.009	18.276	0.029	0.029	0.000	0.000	0.000	0.000
70	H	71	ARG	1	0.829	0.899	11.241	0.331	0.331	0.000	0.000	0.000	0.000
71	H	72	ASP	-1	-0.777	-0.872	15.768	0.053	0.053	0.000	0.000	0.000	0.000
72	H	73	ASN	0	0.054	0.001	14.041	-0.030	-0.030	0.000	0.000	0.000	0.000
73	H	74	SER	0	-0.064	-0.022	13.927	0.053	0.053	0.000	0.000	0.000	0.000
74	H	75	ARG	1	0.934	0.961	14.385	-0.009	-0.009	0.000	0.000	0.000	0.000
75	H	76	ARG	1	0.884	0.955	7.289	-0.633	-0.633	0.000	0.000	0.000	0.000
76	H	77	THR	0	-0.031	-0.017	10.530	-0.034	-0.034	0.000	0.000	0.000	0.000
77	H	78	VAL	0	-0.015	0.000	11.128	-0.008	-0.008	0.000	0.000	0.000	0.000
78	H	79	TYR	0	0.001	-0.019	14.275	0.023	0.023	0.000	0.000	0.000	0.000
79	H	80	LEU	0	0.004	0.005	17.623	-0.021	-0.021	0.000	0.000	0.000	0.000
80	H	81	GLN	0	0.010	0.006	19.756	0.016	0.016	0.000	0.000	0.000	0.000
81	H	82	MET	0	-0.032	-0.011	22.065	-0.012	-0.012	0.000	0.000	0.000	0.000
82	H	83	THR	0	0.055	0.013	25.686	0.019	0.019	0.000	0.000	0.000	0.000
83	H	84	ASN	0	-0.006	-0.009	29.450	-0.005	-0.005	0.000	0.000	0.000	0.000
84	H	85	LEU	0	0.008	0.010	26.365	-0.006	-0.006	0.000	0.000	0.000	0.000
85	H	86	GLN	0	0.052	0.009	30.544	0.015	0.015	0.000	0.000	0.000	0.000
86	H	87	PRO	0	0.036	0.012	30.815	-0.011	-0.011	0.000	0.000	0.000	0.000
87	H	88	ASP	-1	-0.907	-0.938	29.477	-0.182	-0.182	0.000	0.000	0.000	0.000
88	H	89	ASP	-1	-0.763	-0.839	26.949	-0.184	-0.184	0.000	0.000	0.000	0.000
89	H	90	THR	0	-0.015	0.017	26.115	-0.015	-0.015	0.000	0.000	0.000	0.000
90	H	91	ALA	0	-0.012	-0.009	23.028	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	92	MET	0	-0.038	-0.001	18.207	0.010	0.010	0.000	0.000	0.000	0.000
92	H	93	TYR	0	-0.011	-0.023	18.297	-0.031	-0.031	0.000	0.000	0.000	0.000
93	H	94	PHE	0	0.008	0.011	13.249	0.012	0.012	0.000	0.000	0.000	0.000
94	H	96	VAL	0	0.011	-0.003	8.783	-0.126	-0.126	0.000	0.000	0.000	0.000
95	H	97	LYS	1	0.827	0.918	2.395	3.428	3.875	0.764	-0.187	-1.025	0.001
96	H	98	ASP	-1	-0.893	-0.932	7.223	-1.053	-1.053	0.000	0.000	0.000	0.000
97	H	99	GLN	0	-0.061	-0.053	5.943	-0.467	-0.467	0.000	0.000	0.000	0.000
98	H	100	THR	0	-0.002	-0.005	8.582	0.215	0.215	0.000	0.000	0.000	0.000
99	H	101	ILE	0	-0.008	-0.001	9.926	0.010	0.010	0.000	0.000	0.000	0.000
100	H	102	PHE	0	0.031	0.007	11.050	0.056	0.056	0.000	0.000	0.000	0.000
101	H	103	HIS	0	-0.009	-0.011	14.746	0.056	0.056	0.000	0.000	0.000	0.000
102	H	104	LYS	1	0.950	0.962	17.964	0.028	0.028	0.000	0.000	0.000	0.000
103	H	105	ASN	0	-0.044	-0.034	20.544	0.005	0.005	0.000	0.000	0.000	0.000
104	H	106	GLY	0	0.043	0.026	20.476	0.005	0.005	0.000	0.000	0.000	0.000
105	H	107	ALA	0	-0.030	0.006	20.179	-0.012	-0.012	0.000	0.000	0.000	0.000
106	H	108	VAL	0	-0.014	-0.023	14.767	0.005	0.005	0.000	0.000	0.000	0.000
107	H	109	ASP	-1	-0.858	-0.889	15.091	-0.241	-0.241	0.000	0.000	0.000	0.000
108	H	110	PHE	0	-0.016	-0.026	13.529	-0.039	-0.039	0.000	0.000	0.000	0.000
109	H	111	PHE	0	0.007	-0.006	12.010	0.043	0.043	0.000	0.000	0.000	0.000
110	H	112	SER	0	-0.006	-0.020	11.488	-0.114	-0.114	0.000	0.000	0.000	0.000
111	H	113	TYR	0	-0.011	-0.002	9.219	0.086	0.086	0.000	0.000	0.000	0.000
112	H	114	PHE	0	0.023	0.003	8.187	-0.131	-0.131	0.000	0.000	0.000	0.000
113	H	115	ASP	-1	-0.814	-0.878	2.892	-6.799	-5.674	0.342	-0.610	-0.857	-0.007
114	H	116	LEU	0	-0.038	-0.017	2.235	-1.176	-0.402	2.313	-0.656	-2.430	-0.001
115	H	117	TRP	0	0.014	-0.007	5.106	0.486	0.561	-0.001	-0.002	-0.071	0.000
116	H	118	GLY	0	0.002	0.006	7.971	-0.107	-0.107	0.000	0.000	0.000	0.000
117	H	119	ARG	1	0.851	0.916	9.899	0.257	0.257	0.000	0.000	0.000	0.000
118	H	120	GLY	0	0.004	0.020	12.697	0.047	0.047	0.000	0.000	0.000	0.000
119	H	121	ALA	0	-0.058	-0.046	15.359	0.058	0.058	0.000	0.000	0.000	0.000
120	H	122	PRO	0	0.014	0.006	18.208	-0.009	-0.009	0.000	0.000	0.000	0.000
121	H	123	VAL	0	0.011	0.013	21.724	0.020	0.020	0.000	0.000	0.000	0.000
122	H	124	ILE	0	-0.004	-0.008	24.147	-0.004	-0.004	0.000	0.000	0.000	0.000
123	H	125	VAL	0	0.002	0.010	27.725	0.010	0.010	0.000	0.000	0.000	0.000
124	H	126	SER	0	-0.001	-0.010	30.618	0.002	0.002	0.000	0.000	0.000	0.000
125	H	127	ALA	0	0.049	0.025	34.147	0.004	0.004	0.000	0.000	0.000	0.000
126	H	128	ALA	0	-0.005	0.008	36.332	0.007	0.007	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.016	0.014	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
128	H	130	THR	0	-0.032	-0.035	34.301	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	131	LYS	1	0.811	0.908	36.487	0.058	0.058	0.000	0.000	0.000	0.000
130	H	132	GLY	0	0.091	0.051	37.468	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	133	PRO	0	-0.056	-0.021	37.252	0.000	0.000	0.000	0.000	0.000	0.000
132	H	134	SER	0	-0.012	-0.001	39.947	0.004	0.004	0.000	0.000	0.000	0.000
133	H	135	VAL	0	0.007	-0.006	41.190	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	136	PHE	0	-0.012	-0.010	43.846	0.004	0.004	0.000	0.000	0.000	0.000
135	H	137	PRO	0	-0.003	0.003	45.604	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	138	LEU	0	-0.020	0.005	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	139	ALA	0	0.022	0.006	47.585	0.000	0.000	0.000	0.000	0.000	0.000
138	H	140	PRO	0	0.033	0.028	49.632	-0.001	-0.001	0.000	0.000	0.000	0.000
139	H	141	SER	0	0.020	-0.024	51.296	0.002	0.002	0.000	0.000	0.000	0.000
140	H	142	SER	0	0.060	0.023	54.119	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	143	LYS	1	0.943	0.972	54.531	0.037	0.037	0.000	0.000	0.000	0.000
142	H	144	SER	0	-0.011	0.009	49.793	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	145	THR	0	-0.038	-0.022	50.110	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	146	SER	0	-0.002	0.016	50.469	0.001	0.001	0.000	0.000	0.000	0.000
145	H	147	GLY	0	0.033	0.006	51.690	0.000	0.000	0.000	0.000	0.000	0.000
146	H	148	GLY	0	0.027	0.011	52.275	0.001	0.001	0.000	0.000	0.000	0.000
147	H	149	THR	0	-0.013	0.000	46.189	0.001	0.001	0.000	0.000	0.000	0.000
148	H	150	ALA	0	0.004	0.007	48.673	0.000	0.000	0.000	0.000	0.000	0.000
149	H	151	ALA	0	0.005	0.009	45.684	-0.002	-0.002	0.000	0.000	0.000	0.000
150	H	152	LEU	0	-0.022	-0.002	44.512	0.002	0.002	0.000	0.000	0.000	0.000
151	H	153	GLY	0	0.053	0.000	43.065	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	154	CYS	0	-0.088	-0.006	40.410	0.004	0.004	0.000	0.000	0.000	0.000
153	H	155	LEU	0	0.024	0.030	41.315	-0.005	-0.005	0.000	0.000	0.000	0.000
154	H	156	VAL	0	-0.005	-0.010	37.390	0.004	0.004	0.000	0.000	0.000	0.000
155	H	157	LYS	1	0.918	0.945	39.107	0.053	0.053	0.000	0.000	0.000	0.000
156	H	158	ASP	-1	-0.813	-0.895	40.128	-0.058	-0.058	0.000	0.000	0.000	0.000
157	H	159	TYR	0	-0.020	-0.023	32.560	0.007	0.007	0.000	0.000	0.000	0.000
158	H	160	PHE	0	0.065	0.035	32.296	-0.009	-0.009	0.000	0.000	0.000	0.000
159	H	161	PRO	0	0.022	0.022	29.972	0.008	0.008	0.000	0.000	0.000	0.000
160	H	162	GLU	-1	-0.776	-0.876	28.480	-0.113	-0.113	0.000	0.000	0.000	0.000
161	H	163	PRO	0	-0.058	-0.027	26.687	0.000	0.000	0.000	0.000	0.000	0.000
162	H	164	VAL	0	0.039	0.008	29.493	0.010	0.010	0.000	0.000	0.000	0.000
163	H	165	THR	0	-0.048	-0.019	29.262	-0.005	-0.005	0.000	0.000	0.000	0.000
164	H	166	VAL	0	0.029	-0.001	31.972	0.005	0.005	0.000	0.000	0.000	0.000
165	H	167	SER	0	-0.039	-0.016	34.011	-0.002	-0.002	0.000	0.000	0.000	0.000
166	H	168	TRP	0	0.036	0.009	35.898	0.003	0.003	0.000	0.000	0.000	0.000
167	H	169	ASN	0	0.005	-0.006	39.006	0.002	0.002	0.000	0.000	0.000	0.000
168	H	170	SER	0	-0.023	-0.025	38.409	0.002	0.002	0.000	0.000	0.000	0.000
169	H	171	GLY	0	-0.002	-0.001	35.607	0.002	0.002	0.000	0.000	0.000	0.000
170	H	172	ALA	0	-0.032	0.001	36.047	-0.001	-0.001	0.000	0.000	0.000	0.000
171	H	173	LEU	0	-0.037	-0.010	38.728	0.000	0.000	0.000	0.000	0.000	0.000
172	H	174	THR	0	0.015	-0.004	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
173	H	175	SER	0	0.023	0.000	36.130	-0.006	-0.006	0.000	0.000	0.000	0.000
174	H	176	GLY	0	0.034	0.017	37.496	0.003	0.003	0.000	0.000	0.000	0.000
175	H	177	VAL	0	-0.032	-0.008	35.032	0.000	0.000	0.000	0.000	0.000	0.000
176	H	178	HIS	0	0.000	0.007	35.058	-0.009	-0.009	0.000	0.000	0.000	0.000
177	H	179	THR	0	0.012	0.003	33.296	0.007	0.007	0.000	0.000	0.000	0.000
178	H	180	PHE	0	-0.033	-0.007	33.082	-0.007	-0.007	0.000	0.000	0.000	0.000
179	H	181	PRO	0	0.027	-0.004	30.377	0.002	0.002	0.000	0.000	0.000	0.000
180	H	182	ALA	0	-0.004	0.018	31.571	0.007	0.007	0.000	0.000	0.000	0.000
181	H	183	VAL	0	-0.017	-0.001	32.646	-0.009	-0.009	0.000	0.000	0.000	0.000
182	H	184	LEU	0	-0.038	-0.019	32.775	0.006	0.006	0.000	0.000	0.000	0.000
183	H	185	GLN	0	-0.041	-0.047	35.236	0.003	0.003	0.000	0.000	0.000	0.000
184	H	186	SER	0	0.030	0.010	38.656	-0.002	-0.002	0.000	0.000	0.000	0.000
185	H	187	SER	0	0.010	0.004	41.144	-0.001	-0.001	0.000	0.000	0.000	0.000
186	H	188	GLY	0	0.012	0.018	37.043	0.002	0.002	0.000	0.000	0.000	0.000
187	H	189	LEU	0	-0.070	-0.031	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	190	TYR	0	0.033	0.006	30.092	-0.002	-0.002	0.000	0.000	0.000	0.000
189	H	191	SER	0	-0.042	-0.020	36.041	0.008	0.008	0.000	0.000	0.000	0.000
190	H	192	LEU	0	0.039	0.029	33.639	-0.006	-0.006	0.000	0.000	0.000	0.000
191	H	193	SER	0	0.029	0.007	37.327	0.008	0.008	0.000	0.000	0.000	0.000
192	H	194	SER	0	-0.025	-0.014	36.763	-0.004	-0.004	0.000	0.000	0.000	0.000
193	H	195	VAL	0	0.021	-0.001	38.604	0.005	0.005	0.000	0.000	0.000	0.000
194	H	196	VAL	0	0.021	0.008	39.472	-0.002	-0.002	0.000	0.000	0.000	0.000
195	H	197	THR	0	-0.031	-0.008	41.597	0.001	0.001	0.000	0.000	0.000	0.000
196	H	198	VAL	0	-0.010	0.000	43.389	0.000	0.000	0.000	0.000	0.000	0.000
197	H	199	PRO	0	0.072	0.034	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	200	SER	0	0.005	0.012	49.065	0.002	0.002	0.000	0.000	0.000	0.000
199	H	201	SER	0	0.016	0.006	51.981	0.000	0.000	0.000	0.000	0.000	0.000
200	H	202	SER	0	-0.036	-0.030	49.472	0.001	0.001	0.000	0.000	0.000	0.000
201	H	203	LEU	0	-0.009	-0.011	50.213	0.000	0.000	0.000	0.000	0.000	0.000
202	H	204	GLY	0	-0.004	0.001	52.556	0.000	0.000	0.000	0.000	0.000	0.000
203	H	205	THR	0	-0.013	-0.015	52.858	0.001	0.001	0.000	0.000	0.000	0.000
204	H	206	GLN	0	-0.022	0.015	46.883	0.002	0.002	0.000	0.000	0.000	0.000
205	H	207	THR	0	-0.022	0.002	47.371	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	208	TYR	0	0.050	0.003	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	209	ILE	0	0.002	-0.007	43.368	0.000	0.000	0.000	0.000	0.000	0.000
208	H	211	ASN	0	0.026	-0.003	37.479	0.001	0.001	0.000	0.000	0.000	0.000
209	H	212	VAL	0	0.002	0.006	36.713	-0.004	-0.004	0.000	0.000	0.000	0.000
210	H	213	ASN	0	-0.025	-0.023	33.142	0.010	0.010	0.000	0.000	0.000	0.000
211	H	214	HIS	0	0.040	0.049	33.186	0.000	0.000	0.000	0.000	0.000	0.000
212	H	215	LYS	1	0.998	0.974	26.830	0.042	0.042	0.000	0.000	0.000	0.000
213	H	216	PRO	0	0.008	0.017	29.786	0.007	0.007	0.000	0.000	0.000	0.000
214	H	217	SER	0	-0.014	-0.021	32.118	0.003	0.003	0.000	0.000	0.000	0.000
215	H	218	ASN	0	-0.061	-0.029	34.505	0.004	0.004	0.000	0.000	0.000	0.000
216	H	219	THR	0	0.015	-0.004	35.813	0.003	0.003	0.000	0.000	0.000	0.000
217	H	220	LYS	1	0.885	0.946	36.861	0.020	0.020	0.000	0.000	0.000	0.000
218	H	221	VAL	0	-0.010	-0.008	38.890	0.002	0.002	0.000	0.000	0.000	0.000
219	H	222	ASP	-1	-0.809	-0.893	40.817	-0.026	-0.026	0.000	0.000	0.000	0.000
220	H	223	LYS	1	0.909	0.950	43.225	0.032	0.032	0.000	0.000	0.000	0.000
221	H	224	ARG	1	0.835	0.891	45.145	0.019	0.019	0.000	0.000	0.000	0.000
222	H	225	VAL	0	-0.042	-0.026	45.763	0.000	0.000	0.000	0.000	0.000	0.000
223	H	226	GLU	-1	-0.810	-0.875	48.633	-0.022	-0.022	0.000	0.000	0.000	0.000
224	H	227	PRO	0	0.022	0.006	52.161	-0.002	-0.002	0.000	0.000	0.000	0.000
225	H	228	LYS	1	0.958	0.989	54.199	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:MET)