FMO DATABASE

FMODB ID: 6NR5Z

Calculation Name: 4YE4-H-Xray372

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2328226.014777
FMO2-HF: Nuclear repulsion	2241806.520342
FMO2-HF: Total energy	-86419.494435
FMO2-MP2: Total energy	-86669.535141

3D Structure Molmil

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.
-17.497	-8.267	11.484	-7.175	-13.54	-0.039

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 : -0.032 / q_NPA : -0.014

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	0.057	0.027	3.889	-0.896	1.150	-0.021	-1.084	-0.942	0.003
4	H	5	MET	0	-0.038	-0.023	7.074	0.142	0.142	0.000	0.000	0.000	0.000
5	H	6	GLN	0	0.035	0.006	9.947	-0.027	-0.027	0.000	0.000	0.000	0.000
6	H	7	SER	0	0.015	0.014	13.255	0.036	0.036	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.010	0.030	16.512	0.019	0.019	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.004	-0.002	19.000	0.013	0.013	0.000	0.000	0.000	0.000
9	H	10	VAL	0	-0.002	-0.014	21.691	0.019	0.019	0.000	0.000	0.000	0.000
10	H	11	MET	0	-0.019	-0.004	24.814	-0.013	-0.013	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.013	0.000	28.549	0.007	0.007	0.000	0.000	0.000	0.000
12	H	13	ARG	1	0.863	0.923	30.871	0.064	0.064	0.000	0.000	0.000	0.000
13	H	14	PRO	0	-0.032	-0.031	33.732	-0.003	-0.003	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.006	0.008	34.343	0.007	0.007	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.841	-0.912	32.436	-0.073	-0.073	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.023	-0.016	29.366	-0.008	-0.008	0.000	0.000	0.000	0.000
17	H	18	ALA	0	-0.006	-0.001	25.237	0.008	0.008	0.000	0.000	0.000	0.000
18	H	19	THR	0	-0.033	-0.033	20.881	-0.003	-0.003	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.027	0.017	18.079	0.012	0.012	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.013	-0.009	16.174	0.013	0.013	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.032	-0.011	10.792	-0.060	-0.060	0.000	0.000	0.000	0.000
22	H	23	VAL	0	0.042	0.054	9.960	-0.018	-0.018	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.011	0.011	6.372	-0.117	-0.117	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.046	-0.031	4.545	0.439	0.623	-0.001	-0.056	-0.127	0.000
25	H	26	GLY	0	0.061	0.017	2.434	-2.372	-0.796	4.621	-3.391	-2.806	-0.013
26	H	27	PHE	0	0.017	0.014	2.158	-6.327	-3.962	3.495	-0.993	-4.867	-0.016
27	H	28	ASP	-1	-0.810	-0.895	3.964	0.102	0.236	0.003	-0.043	-0.095	0.000
28	H	29	PHE	0	0.019	0.009	7.420	-0.298	-0.298	0.000	0.000	0.000	0.000
29	H	30	SER	0	-0.031	-0.044	8.963	-0.112	-0.112	0.000	0.000	0.000	0.000
30	H	31	ARG	1	0.848	0.942	9.916	0.012	0.012	0.000	0.000	0.000	0.000
31	H	32	ASN	0	0.024	0.010	6.029	-0.458	-0.458	0.000	0.000	0.000	0.000
32	H	33	GLY	0	0.014	0.026	8.701	0.162	0.162	0.000	0.000	0.000	0.000
33	H	34	PHE	0	-0.031	-0.019	6.689	-0.245	-0.245	0.000	0.000	0.000	0.000
34	H	35	GLU	-1	-0.762	-0.854	10.997	-0.496	-0.496	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.038	-0.021	13.103	-0.077	-0.077	0.000	0.000	0.000	0.000
36	H	37	LEU	0	0.017	0.003	13.855	0.053	0.053	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.819	0.910	16.936	0.260	0.260	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.045	0.021	19.227	-0.012	-0.012	0.000	0.000	0.000	0.000
39	H	40	GLY	0	0.035	0.015	21.118	0.014	0.014	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.014	0.005	24.769	-0.011	-0.011	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.007	-0.002	26.999	0.009	0.009	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.859	0.970	24.733	0.218	0.218	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.021	0.007	22.436	-0.001	-0.001	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.011	-0.019	15.784	0.007	0.007	0.000	0.000	0.000	0.000
45	H	46	GLN	0	0.020	0.000	20.133	0.020	0.020	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.035	0.012	16.613	0.024	0.024	0.000	0.000	0.000	0.000
47	H	48	LEU	0	-0.047	-0.023	18.746	0.051	0.051	0.000	0.000	0.000	0.000
48	H	49	ALA	0	0.016	0.002	18.470	0.047	0.047	0.000	0.000	0.000	0.000
49	H	50	THR	0	0.022	0.003	14.686	-0.047	-0.047	0.000	0.000	0.000	0.000
50	H	51	VAL	0	-0.035	-0.015	14.164	0.073	0.073	0.000	0.000	0.000	0.000
51	H	52	THR	0	0.084	0.043	13.670	-0.062	-0.062	0.000	0.000	0.000	0.000
52	H	53	PHE	0	0.054	0.007	12.090	0.033	0.033	0.000	0.000	0.000	0.000
53	H	54	GLU	-1	-0.843	-0.908	13.735	-0.146	-0.146	0.000	0.000	0.000	0.000
54	H	55	SER	0	-0.041	-0.028	16.571	0.031	0.031	0.000	0.000	0.000	0.000
55	H	56	LYS	1	0.838	0.928	18.223	0.197	0.197	0.000	0.000	0.000	0.000
56	H	57	THR	0	0.002	0.004	18.383	-0.035	-0.035	0.000	0.000	0.000	0.000
57	H	58	HIS	0	-0.002	0.000	19.627	0.003	0.003	0.000	0.000	0.000	0.000
58	H	59	VAL	0	0.023	0.006	20.450	-0.026	-0.026	0.000	0.000	0.000	0.000
59	H	60	THR	0	0.026	0.021	22.871	0.027	0.027	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.024	-0.004	24.494	0.014	0.014	0.000	0.000	0.000	0.000
61	H	62	SER	0	-0.002	0.004	27.069	0.009	0.009	0.000	0.000	0.000	0.000
62	H	63	ALA	0	0.009	-0.001	25.372	0.007	0.007	0.000	0.000	0.000	0.000
63	H	64	ARG	1	0.875	0.941	25.593	0.203	0.203	0.000	0.000	0.000	0.000
64	H	65	GLY	0	0.031	0.022	27.825	0.010	0.010	0.000	0.000	0.000	0.000
65	H	66	ARG	1	0.764	0.865	28.399	0.173	0.173	0.000	0.000	0.000	0.000
66	H	67	PHE	0	-0.011	-0.013	23.531	0.001	0.001	0.000	0.000	0.000	0.000
67	H	68	THR	0	-0.020	-0.017	23.296	0.006	0.006	0.000	0.000	0.000	0.000
68	H	69	ILE	0	-0.029	0.013	15.297	0.007	0.007	0.000	0.000	0.000	0.000
69	H	70	SER	0	0.006	-0.003	18.405	0.031	0.031	0.000	0.000	0.000	0.000
70	H	71	ARG	1	0.808	0.888	11.324	0.311	0.311	0.000	0.000	0.000	0.000
71	H	72	ASP	-1	-0.757	-0.843	15.575	0.097	0.097	0.000	0.000	0.000	0.000
72	H	73	ASN	0	0.061	0.009	14.029	-0.021	-0.021	0.000	0.000	0.000	0.000
73	H	74	SER	0	-0.072	-0.034	14.217	0.062	0.062	0.000	0.000	0.000	0.000
74	H	75	ARG	1	0.910	0.940	14.444	-0.041	-0.041	0.000	0.000	0.000	0.000
75	H	76	ARG	1	0.896	0.961	7.672	-0.709	-0.709	0.000	0.000	0.000	0.000
76	H	77	THR	0	-0.005	-0.007	10.422	-0.019	-0.019	0.000	0.000	0.000	0.000
77	H	78	VAL	0	-0.011	0.004	11.390	-0.003	-0.003	0.000	0.000	0.000	0.000
78	H	79	TYR	0	-0.006	-0.031	14.249	0.029	0.029	0.000	0.000	0.000	0.000
79	H	80	LEU	0	-0.010	-0.002	17.520	-0.028	-0.028	0.000	0.000	0.000	0.000
80	H	81	GLN	0	0.026	0.022	19.981	0.011	0.011	0.000	0.000	0.000	0.000
81	H	82	MET	0	-0.043	-0.021	22.356	-0.022	-0.022	0.000	0.000	0.000	0.000
82	H	83	THR	0	0.072	0.017	26.110	0.018	0.018	0.000	0.000	0.000	0.000
83	H	84	ASN	0	0.008	0.011	29.951	-0.006	-0.006	0.000	0.000	0.000	0.000
84	H	85	LEU	0	0.012	0.018	26.589	-0.009	-0.009	0.000	0.000	0.000	0.000
85	H	86	GLN	0	0.031	-0.012	30.781	0.014	0.014	0.000	0.000	0.000	0.000
86	H	87	PRO	0	0.045	0.014	31.056	-0.012	-0.012	0.000	0.000	0.000	0.000
87	H	88	ASP	-1	-0.876	-0.934	29.013	-0.199	-0.199	0.000	0.000	0.000	0.000
88	H	89	ASP	-1	-0.759	-0.831	26.996	-0.191	-0.191	0.000	0.000	0.000	0.000
89	H	90	THR	0	-0.016	0.007	26.050	-0.011	-0.011	0.000	0.000	0.000	0.000
90	H	91	ALA	0	-0.017	-0.009	23.113	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	92	MET	0	-0.019	0.012	18.105	0.012	0.012	0.000	0.000	0.000	0.000
92	H	93	TYR	0	-0.010	-0.025	18.403	-0.027	-0.027	0.000	0.000	0.000	0.000
93	H	94	PHE	0	-0.010	-0.009	13.239	0.015	0.015	0.000	0.000	0.000	0.000
94	H	96	VAL	0	0.024	0.003	8.747	-0.148	-0.148	0.000	0.000	0.000	0.000
95	H	97	LYS	1	0.810	0.905	2.897	3.264	3.758	0.148	-0.089	-0.553	0.000
96	H	98	ASP	-1	-0.847	-0.912	7.370	-0.984	-0.984	0.000	0.000	0.000	0.000
97	H	99	GLN	0	-0.041	-0.048	5.962	-0.544	-0.544	0.000	0.000	0.000	0.000
98	H	100	THR	0	0.005	-0.002	8.953	0.240	0.240	0.000	0.000	0.000	0.000
99	H	101	ILE	0	-0.020	-0.003	9.769	-0.028	-0.028	0.000	0.000	0.000	0.000
100	H	102	PHE	0	0.030	0.003	11.230	0.058	0.058	0.000	0.000	0.000	0.000
101	H	103	HIS	0	0.026	0.015	15.232	0.052	0.052	0.000	0.000	0.000	0.000
102	H	104	LYS	1	0.914	0.939	18.441	0.030	0.030	0.000	0.000	0.000	0.000
103	H	105	ASN	0	-0.032	-0.034	21.073	0.007	0.007	0.000	0.000	0.000	0.000
104	H	106	GLY	0	0.022	0.024	20.991	0.003	0.003	0.000	0.000	0.000	0.000
105	H	107	ALA	0	-0.009	0.013	20.852	-0.011	-0.011	0.000	0.000	0.000	0.000
106	H	108	VAL	0	-0.035	-0.036	15.356	0.007	0.007	0.000	0.000	0.000	0.000
107	H	109	ASP	-1	-0.857	-0.888	15.113	-0.263	-0.263	0.000	0.000	0.000	0.000
108	H	110	PHE	0	-0.006	-0.031	13.543	-0.034	-0.034	0.000	0.000	0.000	0.000
109	H	111	PHE	0	0.002	0.003	12.118	0.053	0.053	0.000	0.000	0.000	0.000
110	H	112	SER	0	-0.019	-0.028	11.535	-0.144	-0.144	0.000	0.000	0.000	0.000
111	H	113	TYR	0	-0.015	-0.008	9.295	0.097	0.097	0.000	0.000	0.000	0.000
112	H	114	PHE	0	-0.001	0.000	8.175	-0.122	-0.122	0.000	0.000	0.000	0.000
113	H	115	ASP	-1	-0.790	-0.876	2.551	-8.368	-7.298	1.025	-0.818	-1.277	-0.011
114	H	116	LEU	0	-0.052	-0.015	2.414	-1.551	-0.292	2.215	-0.693	-2.780	-0.002
115	H	117	TRP	0	0.021	-0.012	4.709	0.644	0.746	-0.001	-0.008	-0.093	0.000
116	H	118	GLY	0	0.009	0.008	7.439	-0.184	-0.184	0.000	0.000	0.000	0.000
117	H	119	ARG	1	0.770	0.864	9.777	0.258	0.258	0.000	0.000	0.000	0.000
118	H	120	GLY	0	0.034	0.037	12.488	0.061	0.061	0.000	0.000	0.000	0.000
119	H	121	ALA	0	-0.061	-0.046	15.243	0.054	0.054	0.000	0.000	0.000	0.000
120	H	122	PRO	0	-0.001	0.010	18.154	-0.008	-0.008	0.000	0.000	0.000	0.000
121	H	123	VAL	0	0.010	0.005	21.722	0.020	0.020	0.000	0.000	0.000	0.000
122	H	124	ILE	0	-0.020	-0.010	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
123	H	125	VAL	0	0.011	0.018	28.017	0.010	0.010	0.000	0.000	0.000	0.000
124	H	126	SER	0	0.003	-0.004	31.047	0.001	0.001	0.000	0.000	0.000	0.000
125	H	127	ALA	0	0.052	0.021	34.578	0.004	0.004	0.000	0.000	0.000	0.000
126	H	128	ALA	0	-0.010	0.014	36.368	0.007	0.007	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.033	0.025	37.216	0.000	0.000	0.000	0.000	0.000	0.000
128	H	130	THR	0	-0.022	-0.025	34.502	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	131	LYS	1	0.797	0.897	36.681	0.058	0.058	0.000	0.000	0.000	0.000
130	H	132	GLY	0	0.086	0.049	37.419	-0.005	-0.005	0.000	0.000	0.000	0.000
131	H	133	PRO	0	-0.046	-0.018	37.082	0.000	0.000	0.000	0.000	0.000	0.000
132	H	134	SER	0	-0.011	0.007	39.733	0.004	0.004	0.000	0.000	0.000	0.000
133	H	135	VAL	0	-0.006	-0.007	40.999	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	136	PHE	0	0.009	-0.001	43.669	0.004	0.004	0.000	0.000	0.000	0.000
135	H	137	PRO	0	-0.019	-0.005	45.420	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	138	LEU	0	-0.015	-0.007	43.333	0.000	0.000	0.000	0.000	0.000	0.000
137	H	139	ALA	0	0.026	0.009	47.330	0.000	0.000	0.000	0.000	0.000	0.000
138	H	140	PRO	0	0.033	0.042	49.392	-0.002	-0.002	0.000	0.000	0.000	0.000
139	H	141	SER	0	0.039	-0.004	51.186	0.002	0.002	0.000	0.000	0.000	0.000
140	H	142	SER	0	0.017	0.004	54.059	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	143	LYS	1	0.930	0.957	54.389	0.040	0.040	0.000	0.000	0.000	0.000
142	H	144	SER	0	-0.006	0.012	49.583	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	145	THR	0	-0.027	-0.028	49.991	0.000	0.000	0.000	0.000	0.000	0.000
144	H	146	SER	0	-0.020	-0.004	50.586	0.001	0.001	0.000	0.000	0.000	0.000
145	H	147	GLY	0	0.059	0.032	51.711	0.000	0.000	0.000	0.000	0.000	0.000
146	H	148	GLY	0	0.034	0.029	52.129	0.001	0.001	0.000	0.000	0.000	0.000
147	H	149	THR	0	-0.013	0.003	46.251	0.002	0.002	0.000	0.000	0.000	0.000
148	H	150	ALA	0	0.001	0.003	48.902	0.000	0.000	0.000	0.000	0.000	0.000
149	H	151	ALA	0	0.000	0.002	45.347	-0.002	-0.002	0.000	0.000	0.000	0.000
150	H	152	LEU	0	-0.006	0.010	44.554	0.002	0.002	0.000	0.000	0.000	0.000
151	H	153	GLY	0	0.045	-0.005	42.992	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	154	CYS	0	-0.071	0.007	40.148	0.004	0.004	0.000	0.000	0.000	0.000
153	H	155	LEU	0	0.041	0.044	40.883	-0.005	-0.005	0.000	0.000	0.000	0.000
154	H	156	VAL	0	-0.031	-0.026	37.474	0.005	0.005	0.000	0.000	0.000	0.000
155	H	157	LYS	1	0.894	0.933	38.806	0.056	0.056	0.000	0.000	0.000	0.000
156	H	158	ASP	-1	-0.789	-0.878	40.247	-0.059	-0.059	0.000	0.000	0.000	0.000
157	H	159	TYR	0	-0.009	-0.022	32.478	0.007	0.007	0.000	0.000	0.000	0.000
158	H	160	PHE	0	0.063	0.024	32.527	-0.009	-0.009	0.000	0.000	0.000	0.000
159	H	161	PRO	0	0.034	0.022	29.826	0.008	0.008	0.000	0.000	0.000	0.000
160	H	162	GLU	-1	-0.777	-0.874	28.353	-0.113	-0.113	0.000	0.000	0.000	0.000
161	H	163	PRO	0	-0.059	-0.027	26.516	0.000	0.000	0.000	0.000	0.000	0.000
162	H	164	VAL	0	0.008	0.000	29.258	0.012	0.012	0.000	0.000	0.000	0.000
163	H	165	THR	0	-0.044	-0.021	28.972	-0.006	-0.006	0.000	0.000	0.000	0.000
164	H	166	VAL	0	0.015	-0.012	31.906	0.006	0.006	0.000	0.000	0.000	0.000
165	H	167	SER	0	-0.025	0.000	33.707	-0.003	-0.003	0.000	0.000	0.000	0.000
166	H	168	TRP	0	0.025	0.009	35.760	0.003	0.003	0.000	0.000	0.000	0.000
167	H	169	ASN	0	0.011	-0.008	38.779	0.001	0.001	0.000	0.000	0.000	0.000
168	H	170	SER	0	-0.018	-0.018	38.501	0.002	0.002	0.000	0.000	0.000	0.000
169	H	171	GLY	0	0.004	0.007	35.559	0.003	0.003	0.000	0.000	0.000	0.000
170	H	172	ALA	0	-0.032	-0.005	36.115	-0.002	-0.002	0.000	0.000	0.000	0.000
171	H	173	LEU	0	-0.040	-0.010	38.434	0.000	0.000	0.000	0.000	0.000	0.000
172	H	174	THR	0	0.015	-0.003	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
173	H	175	SER	0	0.031	0.004	36.240	-0.006	-0.006	0.000	0.000	0.000	0.000
174	H	176	GLY	0	0.044	0.031	37.591	0.003	0.003	0.000	0.000	0.000	0.000
175	H	177	VAL	0	-0.044	-0.015	34.820	0.000	0.000	0.000	0.000	0.000	0.000
176	H	178	HIS	0	0.009	0.006	35.161	-0.010	-0.010	0.000	0.000	0.000	0.000
177	H	179	THR	0	0.005	-0.001	33.101	0.008	0.008	0.000	0.000	0.000	0.000
178	H	180	PHE	0	-0.008	0.007	32.816	-0.007	-0.007	0.000	0.000	0.000	0.000
179	H	181	PRO	0	0.018	-0.005	29.925	0.003	0.003	0.000	0.000	0.000	0.000
180	H	182	ALA	0	-0.004	0.014	31.329	0.007	0.007	0.000	0.000	0.000	0.000
181	H	183	VAL	0	-0.023	-0.011	32.455	-0.009	-0.009	0.000	0.000	0.000	0.000
182	H	184	LEU	0	-0.026	-0.013	32.808	0.007	0.007	0.000	0.000	0.000	0.000
183	H	185	GLN	0	-0.039	-0.037	35.286	0.002	0.002	0.000	0.000	0.000	0.000
184	H	186	SER	0	0.034	0.007	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
185	H	187	SER	0	-0.002	0.001	41.198	0.000	0.000	0.000	0.000	0.000	0.000
186	H	188	GLY	0	0.022	0.017	37.394	0.002	0.002	0.000	0.000	0.000	0.000
187	H	189	LEU	0	-0.047	-0.018	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	190	TYR	0	0.019	-0.001	29.944	-0.001	-0.001	0.000	0.000	0.000	0.000
189	H	191	SER	0	-0.022	-0.008	35.975	0.009	0.009	0.000	0.000	0.000	0.000
190	H	192	LEU	0	0.062	0.043	33.352	-0.007	-0.007	0.000	0.000	0.000	0.000
191	H	193	SER	0	-0.006	-0.022	36.870	0.009	0.009	0.000	0.000	0.000	0.000
192	H	194	SER	0	-0.015	0.000	36.592	-0.004	-0.004	0.000	0.000	0.000	0.000
193	H	195	VAL	0	0.017	-0.005	38.413	0.005	0.005	0.000	0.000	0.000	0.000
194	H	196	VAL	0	0.016	0.007	39.393	-0.003	-0.003	0.000	0.000	0.000	0.000
195	H	197	THR	0	-0.027	-0.004	41.544	0.001	0.001	0.000	0.000	0.000	0.000
196	H	198	VAL	0	0.008	0.003	43.352	0.001	0.001	0.000	0.000	0.000	0.000
197	H	199	PRO	0	0.074	0.031	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	200	SER	0	-0.034	-0.016	49.237	0.002	0.002	0.000	0.000	0.000	0.000
199	H	201	SER	0	0.019	0.004	52.193	0.000	0.000	0.000	0.000	0.000	0.000
200	H	202	SER	0	-0.020	-0.024	49.519	0.001	0.001	0.000	0.000	0.000	0.000
201	H	203	LEU	0	-0.010	-0.013	50.238	0.001	0.001	0.000	0.000	0.000	0.000
202	H	204	GLY	0	-0.003	0.007	52.549	0.000	0.000	0.000	0.000	0.000	0.000
203	H	205	THR	0	-0.038	-0.025	52.869	0.002	0.002	0.000	0.000	0.000	0.000
204	H	206	GLN	0	-0.033	-0.003	46.766	0.003	0.003	0.000	0.000	0.000	0.000
205	H	207	THR	0	-0.005	0.014	47.129	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	208	TYR	0	0.043	0.008	44.528	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	209	ILE	0	0.015	-0.002	42.852	0.000	0.000	0.000	0.000	0.000	0.000
208	H	211	ASN	0	0.010	-0.014	37.463	0.001	0.001	0.000	0.000	0.000	0.000
209	H	212	VAL	0	-0.006	0.001	36.696	-0.005	-0.005	0.000	0.000	0.000	0.000
210	H	213	ASN	0	-0.009	-0.018	33.197	0.011	0.011	0.000	0.000	0.000	0.000
211	H	214	HIS	0	0.016	0.021	33.096	0.000	0.000	0.000	0.000	0.000	0.000
212	H	215	LYS	1	1.017	0.996	26.701	0.033	0.033	0.000	0.000	0.000	0.000
213	H	216	PRO	0	-0.006	0.007	29.484	0.007	0.007	0.000	0.000	0.000	0.000
214	H	217	SER	0	-0.003	-0.016	31.722	0.003	0.003	0.000	0.000	0.000	0.000
215	H	218	ASN	0	-0.050	-0.022	34.137	0.006	0.006	0.000	0.000	0.000	0.000
216	H	219	THR	0	0.008	0.002	35.513	0.003	0.003	0.000	0.000	0.000	0.000
217	H	220	LYS	1	0.848	0.909	36.600	0.021	0.021	0.000	0.000	0.000	0.000
218	H	221	VAL	0	-0.003	0.005	38.829	0.002	0.002	0.000	0.000	0.000	0.000
219	H	222	ASP	-1	-0.785	-0.877	40.525	-0.026	-0.026	0.000	0.000	0.000	0.000
220	H	223	LYS	1	0.891	0.936	43.018	0.034	0.034	0.000	0.000	0.000	0.000
221	H	224	ARG	1	0.861	0.912	45.048	0.020	0.020	0.000	0.000	0.000	0.000
222	H	225	VAL	0	-0.066	-0.030	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
223	H	226	GLU	-1	-0.789	-0.881	48.423	-0.023	-0.023	0.000	0.000	0.000	0.000
224	H	227	PRO	0	0.016	0.008	51.798	-0.002	-0.002	0.000	0.000	0.000	0.000
225	H	228	LYS	1	0.951	0.984	54.113	0.029	0.029	0.000	0.000	0.000	0.000

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