FMO DATABASE

FMODB ID: 2GKMR

Calculation Name: 4YDI-G-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 1,2-ethanediol

Ligand 3-letter code: NAG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4YDI

Chain ID: G

ChEMBL ID:

UniProt ID: O55774

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5677161.901118
FMO2-HF: Nuclear repulsion	5534676.030187
FMO2-HF: Total energy	-142485.870931
FMO2-MP2: Total energy	-142892.093469

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(G:44:VAL)

Summations of interaction energy for fragment #1(G:44:VAL)

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.
-90.262	-86.888	0.206	-1.837	-1.741	-0.013

Interaction energy analysis for fragmet #1(G:44:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.883

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	G	46	ARG	1	0.795	0.878	2.971	16.224	19.128	0.188	-1.690	-1.401	-0.012
351	G	491	ILE	-1	-0.922	-0.970	3.259	-56.246	-55.776	0.018	-0.147	-0.340	-0.001
4	G	47	ASP	-1	-0.833	-0.908	5.786	-29.366	-29.366	0.000	0.000	0.000	0.000
5	G	48	ALA	0	-0.036	-0.025	9.157	0.504	0.504	0.000	0.000	0.000	0.000
6	G	49	ASP	-1	-0.915	-0.941	12.026	-19.389	-19.389	0.000	0.000	0.000	0.000
7	G	50	THR	0	-0.014	-0.014	13.913	0.545	0.545	0.000	0.000	0.000	0.000
8	G	51	THR	0	-0.038	0.002	16.389	0.336	0.336	0.000	0.000	0.000	0.000
9	G	52	LEU	0	-0.018	-0.004	15.672	-0.523	-0.523	0.000	0.000	0.000	0.000
10	G	53	PHE	0	0.004	0.002	17.511	0.796	0.796	0.000	0.000	0.000	0.000
11	G	54	CYS	0	-0.050	-0.005	20.913	-0.717	-0.717	0.000	0.000	0.000	0.000
12	G	55	ALA	0	0.036	0.008	23.027	0.095	0.095	0.000	0.000	0.000	0.000
13	G	56	SER	0	-0.017	-0.022	24.788	0.014	0.014	0.000	0.000	0.000	0.000
14	G	57	ASP	-1	-0.896	-0.944	28.210	-9.595	-9.595	0.000	0.000	0.000	0.000
15	G	58	ALA	0	-0.047	-0.015	31.238	0.366	0.366	0.000	0.000	0.000	0.000
16	G	59	LYS	1	0.957	0.975	33.410	8.076	8.076	0.000	0.000	0.000	0.000
17	G	60	ALA	0	0.048	0.009	36.248	0.151	0.151	0.000	0.000	0.000	0.000
18	G	61	TYR	0	-0.026	-0.012	37.832	0.068	0.068	0.000	0.000	0.000	0.000
19	G	62	GLU	-1	-0.893	-0.925	39.481	-7.123	-7.123	0.000	0.000	0.000	0.000
20	G	63	THR	0	-0.020	-0.028	41.026	-0.092	-0.092	0.000	0.000	0.000	0.000
21	G	64	GLU	-1	-0.747	-0.849	37.944	-8.311	-8.311	0.000	0.000	0.000	0.000
22	G	65	LYS	1	0.938	0.972	39.127	7.236	7.236	0.000	0.000	0.000	0.000
23	G	66	HIS	1	0.825	0.901	33.933	8.477	8.477	0.000	0.000	0.000	0.000
24	G	67	ASN	0	0.037	0.009	34.226	-0.356	-0.356	0.000	0.000	0.000	0.000
25	G	68	VAL	0	-0.014	0.015	35.307	-0.151	-0.151	0.000	0.000	0.000	0.000
26	G	69	TRP	0	-0.034	-0.031	27.900	0.010	0.010	0.000	0.000	0.000	0.000
27	G	70	ALA	0	0.050	0.009	30.588	-0.174	-0.174	0.000	0.000	0.000	0.000
28	G	71	THR	0	-0.025	-0.018	30.746	-0.202	-0.202	0.000	0.000	0.000	0.000
29	G	72	HIS	1	0.837	0.925	31.915	9.318	9.318	0.000	0.000	0.000	0.000
30	G	73	ALA	0	-0.071	-0.026	28.907	-0.077	-0.077	0.000	0.000	0.000	0.000
31	G	75	VAL	0	0.022	0.019	22.908	0.327	0.327	0.000	0.000	0.000	0.000
32	G	76	PRO	0	0.023	-0.004	26.244	-0.023	-0.023	0.000	0.000	0.000	0.000
33	G	77	THR	0	-0.017	0.002	24.887	-0.372	-0.372	0.000	0.000	0.000	0.000
34	G	78	ASP	-1	-0.812	-0.893	21.161	-12.897	-12.897	0.000	0.000	0.000	0.000
35	G	79	PRO	0	-0.033	-0.027	24.132	0.038	0.038	0.000	0.000	0.000	0.000
36	G	80	ASN	0	-0.076	-0.033	23.295	0.371	0.371	0.000	0.000	0.000	0.000
37	G	81	PRO	0	-0.008	0.001	20.548	-0.558	-0.558	0.000	0.000	0.000	0.000
38	G	82	GLN	0	-0.003	0.010	14.676	-0.756	-0.756	0.000	0.000	0.000	0.000
39	G	83	GLU	-1	-0.797	-0.868	15.755	-16.732	-16.732	0.000	0.000	0.000	0.000
40	G	84	ILE	0	-0.022	-0.005	11.765	0.671	0.671	0.000	0.000	0.000	0.000
41	G	85	HIS	0	-0.027	-0.036	12.894	-1.049	-1.049	0.000	0.000	0.000	0.000
42	G	86	LEU	0	-0.001	-0.001	7.653	-0.958	-0.958	0.000	0.000	0.000	0.000
43	G	87	ASP	-1	-0.836	-0.911	10.675	-19.781	-19.781	0.000	0.000	0.000	0.000
44	G	88	ASN	0	-0.086	-0.055	10.051	-0.356	-0.356	0.000	0.000	0.000	0.000
45	G	89	VAL	0	0.026	0.034	7.297	-1.709	-1.709	0.000	0.000	0.000	0.000
46	G	90	THR	0	-0.077	-0.050	9.876	3.532	3.532	0.000	0.000	0.000	0.000
47	G	91	GLU	-1	-0.790	-0.888	6.546	-40.631	-40.631	0.000	0.000	0.000	0.000
48	G	92	LYS	1	0.890	0.954	10.501	22.463	22.463	0.000	0.000	0.000	0.000
49	G	93	PHE	0	0.049	0.031	12.044	-1.197	-1.197	0.000	0.000	0.000	0.000
50	G	94	ASN	0	0.003	-0.029	14.865	1.468	1.468	0.000	0.000	0.000	0.000
51	G	95	MET	0	0.022	0.040	17.720	-0.110	-0.110	0.000	0.000	0.000	0.000
52	G	96	TRP	0	0.002	-0.004	20.431	0.411	0.411	0.000	0.000	0.000	0.000
53	G	97	LYS	1	0.886	0.941	18.461	15.050	15.050	0.000	0.000	0.000	0.000
54	G	98	ASN	0	0.093	0.054	17.419	-1.135	-1.135	0.000	0.000	0.000	0.000
55	G	99	ASN	0	0.053	0.023	17.898	0.756	0.756	0.000	0.000	0.000	0.000
56	G	100	MET	0	0.029	0.028	17.477	0.481	0.481	0.000	0.000	0.000	0.000
57	G	101	VAL	0	-0.025	-0.012	20.278	0.809	0.809	0.000	0.000	0.000	0.000
58	G	102	GLU	-1	-0.937	-0.963	22.368	-13.331	-13.331	0.000	0.000	0.000	0.000
59	G	103	GLN	0	0.003	-0.014	18.924	0.900	0.900	0.000	0.000	0.000	0.000
60	G	104	MET	0	0.048	0.045	23.926	0.477	0.477	0.000	0.000	0.000	0.000
61	G	105	HIS	0	-0.003	-0.003	25.679	0.466	0.466	0.000	0.000	0.000	0.000
62	G	106	THR	0	-0.022	-0.023	26.677	0.412	0.412	0.000	0.000	0.000	0.000
63	G	107	ASP	-1	-0.809	-0.859	25.495	-11.630	-11.630	0.000	0.000	0.000	0.000
64	G	108	ILE	0	-0.006	-0.005	28.837	0.545	0.545	0.000	0.000	0.000	0.000
65	G	109	ILE	0	-0.008	-0.001	31.491	0.471	0.471	0.000	0.000	0.000	0.000
66	G	110	SER	0	-0.050	-0.031	31.305	0.387	0.387	0.000	0.000	0.000	0.000
67	G	111	LEU	0	-0.017	0.013	32.410	0.351	0.351	0.000	0.000	0.000	0.000
68	G	112	TRP	0	0.081	0.033	34.608	0.430	0.430	0.000	0.000	0.000	0.000
69	G	113	ASP	-1	-0.871	-0.934	37.024	-8.158	-8.158	0.000	0.000	0.000	0.000
70	G	114	GLN	0	-0.112	-0.069	34.423	0.321	0.321	0.000	0.000	0.000	0.000
71	G	115	SER	0	-0.033	-0.033	37.733	0.196	0.196	0.000	0.000	0.000	0.000
72	G	116	LEU	0	-0.025	-0.005	39.722	0.221	0.221	0.000	0.000	0.000	0.000
73	G	117	LYS	1	0.931	0.980	41.602	7.504	7.504	0.000	0.000	0.000	0.000
74	G	118	PRO	0	-0.018	-0.003	44.340	0.145	0.145	0.000	0.000	0.000	0.000
75	G	119	CYS	0	-0.069	-0.027	47.553	-0.049	-0.049	0.000	0.000	0.000	0.000
76	G	120	VAL	0	0.039	0.010	50.304	0.069	0.069	0.000	0.000	0.000	0.000
77	G	121	LYS	1	0.898	0.957	40.911	7.624	7.624	0.000	0.000	0.000	0.000
78	G	122	LEU	0	0.033	0.019	47.478	0.082	0.082	0.000	0.000	0.000	0.000
79	G	123	THR	0	0.001	-0.002	41.673	-0.213	-0.213	0.000	0.000	0.000	0.000
80	G	124	GLY	0	0.039	0.021	43.968	0.012	0.012	0.000	0.000	0.000	0.000
81	G	198	GLY	0	0.017	0.005	44.776	0.113	0.113	0.000	0.000	0.000	0.000
82	G	199	SER	0	-0.063	-0.015	46.224	0.113	0.113	0.000	0.000	0.000	0.000
83	G	200	ALA	0	0.020	0.000	47.945	-0.100	-0.100	0.000	0.000	0.000	0.000
84	G	201	ILE	0	-0.024	-0.009	46.498	0.058	0.058	0.000	0.000	0.000	0.000
85	G	202	THR	0	0.033	0.013	49.657	0.020	0.020	0.000	0.000	0.000	0.000
86	G	203	GLN	0	-0.054	-0.032	45.678	-0.119	-0.119	0.000	0.000	0.000	0.000
87	G	204	ALA	0	0.034	0.019	50.862	0.070	0.070	0.000	0.000	0.000	0.000
88	G	206	PRO	0	0.006	0.007	47.559	0.092	0.092	0.000	0.000	0.000	0.000
89	G	207	LYS	1	0.820	0.898	48.105	6.237	6.237	0.000	0.000	0.000	0.000
90	G	208	VAL	0	-0.031	-0.021	43.527	0.013	0.013	0.000	0.000	0.000	0.000
91	G	209	SER	0	0.030	0.031	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
92	G	210	PHE	0	-0.004	-0.024	37.555	-0.164	-0.164	0.000	0.000	0.000	0.000
93	G	211	GLU	-1	-0.932	-0.973	39.323	-7.555	-7.555	0.000	0.000	0.000	0.000
94	G	212	PRO	0	-0.079	-0.044	34.483	-0.118	-0.118	0.000	0.000	0.000	0.000
95	G	213	ILE	0	0.064	0.044	32.261	0.079	0.079	0.000	0.000	0.000	0.000
96	G	214	PRO	0	-0.045	-0.043	29.434	-0.161	-0.161	0.000	0.000	0.000	0.000
97	G	215	ILE	0	-0.013	-0.006	25.736	0.114	0.114	0.000	0.000	0.000	0.000
98	G	216	HIS	0	-0.044	-0.021	22.376	0.318	0.318	0.000	0.000	0.000	0.000
99	G	217	TYR	0	-0.040	-0.064	19.893	0.369	0.369	0.000	0.000	0.000	0.000
100	G	218	CYS	0	-0.046	-0.039	14.990	0.148	0.148	0.000	0.000	0.000	0.000
101	G	219	THR	0	0.053	0.033	12.523	0.238	0.238	0.000	0.000	0.000	0.000
102	G	220	PRO	0	-0.019	0.002	14.378	0.410	0.410	0.000	0.000	0.000	0.000
103	G	221	ALA	0	0.036	0.001	12.556	-1.287	-1.287	0.000	0.000	0.000	0.000
104	G	222	GLY	0	0.008	0.005	8.964	0.494	0.494	0.000	0.000	0.000	0.000
105	G	223	PHE	0	0.010	0.003	8.480	-2.508	-2.508	0.000	0.000	0.000	0.000
106	G	224	ALA	0	-0.005	0.004	8.064	1.138	1.138	0.000	0.000	0.000	0.000
107	G	225	ILE	0	-0.015	0.000	9.916	-0.322	-0.322	0.000	0.000	0.000	0.000
108	G	226	LEU	0	0.016	0.018	7.418	0.410	0.410	0.000	0.000	0.000	0.000
109	G	227	LYS	1	0.855	0.892	11.549	17.166	17.166	0.000	0.000	0.000	0.000
110	G	228	CYS	0	-0.095	0.008	14.423	1.272	1.272	0.000	0.000	0.000	0.000
111	G	229	LYS	1	0.895	0.931	16.459	14.231	14.231	0.000	0.000	0.000	0.000
112	G	230	ASP	-1	-0.752	-0.876	18.763	-16.060	-16.060	0.000	0.000	0.000	0.000
113	G	231	GLU	-1	-0.780	-0.927	20.751	-11.086	-11.086	0.000	0.000	0.000	0.000
114	G	232	GLY	0	-0.032	-0.005	24.557	-0.028	-0.028	0.000	0.000	0.000	0.000
115	G	233	PHE	0	-0.001	0.014	17.551	0.157	0.157	0.000	0.000	0.000	0.000
116	G	234	ASN	0	0.084	0.023	21.688	-0.278	-0.278	0.000	0.000	0.000	0.000
117	G	235	GLY	0	0.044	0.018	20.267	0.409	0.409	0.000	0.000	0.000	0.000
118	G	236	THR	0	-0.077	-0.035	18.956	-0.371	-0.371	0.000	0.000	0.000	0.000
119	G	237	GLY	0	0.019	0.008	17.565	0.806	0.806	0.000	0.000	0.000	0.000
120	G	238	LEU	0	-0.040	-0.025	13.073	-1.014	-1.014	0.000	0.000	0.000	0.000
121	G	240	LYS	1	0.928	0.945	14.171	15.735	15.735	0.000	0.000	0.000	0.000
122	G	241	ASN	0	-0.008	-0.006	15.053	-0.779	-0.779	0.000	0.000	0.000	0.000
123	G	242	VAL	0	-0.012	-0.005	10.540	0.558	0.558	0.000	0.000	0.000	0.000
124	G	243	SER	0	-0.020	-0.037	12.741	-0.417	-0.417	0.000	0.000	0.000	0.000
125	G	244	THR	0	-0.012	-0.003	9.400	-0.788	-0.788	0.000	0.000	0.000	0.000
126	G	245	VAL	0	0.019	-0.006	11.756	1.513	1.513	0.000	0.000	0.000	0.000
127	G	246	GLN	0	0.009	-0.002	13.529	-1.227	-1.227	0.000	0.000	0.000	0.000
128	G	248	THR	0	0.009	0.012	17.908	-0.083	-0.083	0.000	0.000	0.000	0.000
129	G	249	HIS	0	-0.020	0.014	19.962	-0.098	-0.098	0.000	0.000	0.000	0.000
130	G	250	GLY	0	0.043	0.024	23.353	-0.146	-0.146	0.000	0.000	0.000	0.000
131	G	251	ILE	0	-0.011	-0.009	23.463	0.413	0.413	0.000	0.000	0.000	0.000
132	G	252	LYS	1	0.909	0.963	27.527	9.816	9.816	0.000	0.000	0.000	0.000
133	G	253	PRO	0	0.003	0.015	30.195	0.031	0.031	0.000	0.000	0.000	0.000
134	G	254	VAL	0	-0.045	-0.027	31.628	0.357	0.357	0.000	0.000	0.000	0.000
135	G	255	VAL	0	-0.005	0.007	34.327	-0.144	-0.144	0.000	0.000	0.000	0.000
136	G	256	SER	0	-0.031	-0.038	36.258	0.252	0.252	0.000	0.000	0.000	0.000
137	G	257	THR	0	0.036	0.021	36.633	-0.253	-0.253	0.000	0.000	0.000	0.000
138	G	258	GLN	0	-0.025	0.013	38.423	0.237	0.237	0.000	0.000	0.000	0.000
139	G	259	LEU	0	-0.032	-0.022	37.854	-0.073	-0.073	0.000	0.000	0.000	0.000
140	G	260	LEU	0	0.026	0.029	31.365	0.031	0.031	0.000	0.000	0.000	0.000
141	G	261	LEU	0	0.003	-0.012	35.347	0.159	0.159	0.000	0.000	0.000	0.000
142	G	262	ASN	0	-0.021	-0.018	34.805	-0.093	-0.093	0.000	0.000	0.000	0.000
143	G	263	GLY	0	0.044	0.033	30.930	-0.146	-0.146	0.000	0.000	0.000	0.000
144	G	264	SER	0	-0.032	-0.055	27.326	0.190	0.190	0.000	0.000	0.000	0.000
145	G	265	LEU	0	-0.038	-0.013	29.427	0.121	0.121	0.000	0.000	0.000	0.000
146	G	266	ALA	0	-0.056	-0.022	28.267	-0.427	-0.427	0.000	0.000	0.000	0.000
147	G	267	GLU	-1	-0.883	-0.938	25.586	-11.694	-11.694	0.000	0.000	0.000	0.000
148	G	268	LYS	1	0.892	0.955	29.084	10.909	10.909	0.000	0.000	0.000	0.000
149	G	269	ASN	0	-0.032	-0.024	30.319	0.579	0.579	0.000	0.000	0.000	0.000
150	G	270	ILE	0	0.009	0.018	30.751	-0.333	-0.333	0.000	0.000	0.000	0.000
151	G	271	THR	0	-0.054	-0.025	26.450	-0.208	-0.208	0.000	0.000	0.000	0.000
152	G	272	ILE	0	-0.013	0.001	29.693	0.185	0.185	0.000	0.000	0.000	0.000
153	G	273	ARG	1	0.832	0.901	24.369	11.958	11.958	0.000	0.000	0.000	0.000
154	G	274	SER	0	-0.005	-0.031	26.967	0.310	0.310	0.000	0.000	0.000	0.000
155	G	275	GLU	-1	-0.837	-0.902	24.061	-12.607	-12.607	0.000	0.000	0.000	0.000
156	G	276	ASN	0	-0.050	-0.052	25.989	0.050	0.050	0.000	0.000	0.000	0.000
157	G	277	ILE	0	0.029	0.039	27.785	0.313	0.313	0.000	0.000	0.000	0.000
158	G	278	THR	0	0.035	0.018	31.234	0.252	0.252	0.000	0.000	0.000	0.000
159	G	279	ASN	0	-0.021	-0.009	31.394	0.541	0.541	0.000	0.000	0.000	0.000
160	G	280	ASN	0	0.022	0.008	33.819	-0.201	-0.201	0.000	0.000	0.000	0.000
161	G	281	ALA	0	0.033	0.026	34.268	0.097	0.097	0.000	0.000	0.000	0.000
162	G	282	LYS	1	0.748	0.877	27.444	11.129	11.129	0.000	0.000	0.000	0.000
163	G	283	ILE	0	0.008	0.023	29.841	0.253	0.253	0.000	0.000	0.000	0.000
164	G	284	ILE	0	0.008	0.003	30.908	-0.349	-0.349	0.000	0.000	0.000	0.000
165	G	285	ILE	0	-0.006	0.002	27.665	0.263	0.263	0.000	0.000	0.000	0.000
166	G	286	VAL	0	-0.014	-0.001	30.745	-0.173	-0.173	0.000	0.000	0.000	0.000
167	G	287	GLN	0	0.002	-0.001	27.335	-0.208	-0.208	0.000	0.000	0.000	0.000
168	G	288	LEU	0	0.002	0.000	31.731	0.033	0.033	0.000	0.000	0.000	0.000
169	G	289	VAL	0	0.048	0.027	32.409	-0.274	-0.274	0.000	0.000	0.000	0.000
170	G	290	GLN	0	0.004	0.004	34.375	0.149	0.149	0.000	0.000	0.000	0.000
171	G	291	PRO	0	0.024	0.023	36.973	-0.018	-0.018	0.000	0.000	0.000	0.000
172	G	292	VAL	0	-0.004	-0.009	38.452	0.256	0.256	0.000	0.000	0.000	0.000
173	G	293	THR	0	-0.006	0.005	41.404	-0.114	-0.114	0.000	0.000	0.000	0.000
174	G	294	ILE	0	-0.008	0.002	42.378	0.151	0.151	0.000	0.000	0.000	0.000
175	G	295	LYS	1	0.871	0.919	44.894	6.494	6.494	0.000	0.000	0.000	0.000
176	G	296	CYS	0	-0.022	-0.001	46.954	0.011	0.011	0.000	0.000	0.000	0.000
177	G	297	ILE	0	0.015	-0.009	49.187	-0.013	-0.013	0.000	0.000	0.000	0.000
178	G	298	ARG	0	-0.002	-0.021	52.313	0.072	0.072	0.000	0.000	0.000	0.000
179	G	299	PRO	0	0.009	0.019	54.266	0.073	0.073	0.000	0.000	0.000	0.000
180	G	300	ASN	0	-0.060	-0.044	57.157	0.083	0.083	0.000	0.000	0.000	0.000
181	G	301	ASN	0	0.002	0.000	55.374	0.038	0.038	0.000	0.000	0.000	0.000
182	G	302	GLY	0	0.083	0.047	58.405	0.088	0.088	0.000	0.000	0.000	0.000
183	G	303	GLY	0	-0.019	-0.011	59.378	0.091	0.091	0.000	0.000	0.000	0.000
184	G	304	SER	0	-0.049	-0.026	61.201	0.079	0.079	0.000	0.000	0.000	0.000
185	G	305	GLY	0	0.012	0.028	62.876	0.076	0.076	0.000	0.000	0.000	0.000
186	G	306	SER	0	-0.027	-0.029	63.937	0.110	0.110	0.000	0.000	0.000	0.000
187	G	307	GLY	0	0.029	0.012	63.660	-0.085	-0.085	0.000	0.000	0.000	0.000
188	G	308	GLY	0	0.005	0.008	63.859	-0.026	-0.026	0.000	0.000	0.000	0.000
189	G	325	ASP	-1	-0.783	-0.883	59.336	-5.569	-5.569	0.000	0.000	0.000	0.000
190	G	326	ILE	0	-0.003	0.001	57.396	-0.070	-0.070	0.000	0.000	0.000	0.000
191	G	327	ARG	1	0.869	0.937	54.269	5.758	5.758	0.000	0.000	0.000	0.000
192	G	328	GLN	0	-0.012	0.018	55.005	-0.073	-0.073	0.000	0.000	0.000	0.000
193	G	329	ALA	0	0.013	0.002	52.205	-0.011	-0.011	0.000	0.000	0.000	0.000
194	G	330	HIS	0	-0.052	-0.028	52.413	0.115	0.115	0.000	0.000	0.000	0.000
195	G	332	ASN	0	0.037	0.030	49.818	0.056	0.056	0.000	0.000	0.000	0.000
196	G	333	VAL	0	0.039	0.004	45.592	-0.158	-0.158	0.000	0.000	0.000	0.000
197	G	334	THR	0	-0.017	0.005	47.624	0.076	0.076	0.000	0.000	0.000	0.000
198	G	335	ARG	1	0.924	0.951	48.117	5.831	5.831	0.000	0.000	0.000	0.000
199	G	336	SER	0	-0.008	-0.041	49.186	-0.144	-0.144	0.000	0.000	0.000	0.000
200	G	337	ARG	1	0.878	0.943	42.131	7.217	7.217	0.000	0.000	0.000	0.000
201	G	338	TRP	0	0.001	-0.001	41.182	-0.274	-0.274	0.000	0.000	0.000	0.000
202	G	339	ASN	0	0.016	-0.015	44.757	-0.225	-0.225	0.000	0.000	0.000	0.000
203	G	340	LYS	1	0.926	0.977	44.192	6.689	6.689	0.000	0.000	0.000	0.000
204	G	341	THR	0	0.014	-0.001	39.576	-0.181	-0.181	0.000	0.000	0.000	0.000
205	G	342	LEU	0	-0.063	-0.028	40.916	-0.197	-0.197	0.000	0.000	0.000	0.000
206	G	343	GLN	0	0.020	0.016	42.498	0.052	0.052	0.000	0.000	0.000	0.000
207	G	344	GLU	-1	-0.894	-0.954	38.196	-8.445	-8.445	0.000	0.000	0.000	0.000
208	G	345	VAL	0	-0.019	-0.019	37.032	-0.277	-0.277	0.000	0.000	0.000	0.000
209	G	346	ALA	0	-0.014	-0.004	38.089	-0.174	-0.174	0.000	0.000	0.000	0.000
210	G	347	GLU	-1	-0.901	-0.957	39.930	-7.652	-7.652	0.000	0.000	0.000	0.000
211	G	348	LYS	1	0.899	0.963	32.764	9.133	9.133	0.000	0.000	0.000	0.000
212	G	349	LEU	0	0.000	0.019	35.038	-0.268	-0.268	0.000	0.000	0.000	0.000
213	G	350	ARG	1	0.913	0.959	36.303	7.321	7.321	0.000	0.000	0.000	0.000
214	G	351	THR	0	-0.109	-0.064	33.418	-0.123	-0.123	0.000	0.000	0.000	0.000
215	G	352	TYR	0	-0.025	-0.014	28.454	-0.370	-0.370	0.000	0.000	0.000	0.000
216	G	353	PHE	0	-0.011	-0.016	33.748	-0.025	-0.025	0.000	0.000	0.000	0.000
217	G	354	GLY	0	0.040	0.035	37.043	0.225	0.225	0.000	0.000	0.000	0.000
218	G	355	ASN	0	-0.014	-0.014	38.828	0.005	0.005	0.000	0.000	0.000	0.000
219	G	356	LYS	1	0.803	0.899	41.380	7.764	7.764	0.000	0.000	0.000	0.000
220	G	357	THR	0	-0.007	-0.019	43.509	-0.031	-0.031	0.000	0.000	0.000	0.000
221	G	359	ILE	0	-0.038	-0.014	40.420	-0.095	-0.095	0.000	0.000	0.000	0.000
222	G	360	ILE	0	0.012	0.009	43.935	0.123	0.123	0.000	0.000	0.000	0.000
223	G	361	PHE	0	-0.024	-0.008	40.331	-0.218	-0.218	0.000	0.000	0.000	0.000
224	G	362	ALA	0	0.026	0.014	45.038	0.196	0.196	0.000	0.000	0.000	0.000
225	G	363	ASN	0	0.046	0.003	45.245	-0.195	-0.195	0.000	0.000	0.000	0.000
226	G	364	SER	0	0.015	0.011	43.832	-0.007	-0.007	0.000	0.000	0.000	0.000
227	G	365	SER	0	0.019	-0.003	45.340	0.146	0.146	0.000	0.000	0.000	0.000
228	G	366	GLY	0	0.000	0.010	46.240	0.163	0.163	0.000	0.000	0.000	0.000
229	G	367	GLY	0	0.015	0.010	44.747	-0.190	-0.190	0.000	0.000	0.000	0.000
230	G	368	ASP	-1	-0.863	-0.928	44.257	-7.005	-7.005	0.000	0.000	0.000	0.000
231	G	369	LEU	0	0.013	-0.006	45.563	-0.058	-0.058	0.000	0.000	0.000	0.000
232	G	370	GLU	-1	-0.762	-0.842	42.003	-7.112	-7.112	0.000	0.000	0.000	0.000
233	G	371	ILE	0	0.038	0.039	39.814	-0.170	-0.170	0.000	0.000	0.000	0.000
234	G	372	THR	0	-0.015	0.007	42.397	-0.007	-0.007	0.000	0.000	0.000	0.000
235	G	373	THR	0	-0.071	-0.039	45.621	0.093	0.093	0.000	0.000	0.000	0.000
236	G	374	HIS	1	0.913	0.954	40.521	7.556	7.556	0.000	0.000	0.000	0.000
237	G	375	SER	0	-0.024	-0.018	42.121	0.121	0.121	0.000	0.000	0.000	0.000
238	G	376	PHE	0	0.007	-0.032	41.127	-0.232	-0.232	0.000	0.000	0.000	0.000
239	G	377	ASN	0	-0.002	0.003	38.845	0.200	0.200	0.000	0.000	0.000	0.000
240	G	378	CYS	0	0.033	0.011	42.267	-0.132	-0.132	0.000	0.000	0.000	0.000
241	G	379	GLY	0	0.048	0.027	44.509	0.152	0.152	0.000	0.000	0.000	0.000
242	G	380	GLY	0	0.006	0.012	44.434	0.109	0.109	0.000	0.000	0.000	0.000
243	G	381	GLU	-1	-0.804	-0.873	45.421	-6.354	-6.354	0.000	0.000	0.000	0.000
244	G	382	PHE	0	0.007	-0.006	42.392	-0.172	-0.172	0.000	0.000	0.000	0.000
245	G	383	PHE	0	0.022	0.003	45.859	0.222	0.222	0.000	0.000	0.000	0.000
246	G	384	TYR	0	-0.022	-0.047	45.707	-0.147	-0.147	0.000	0.000	0.000	0.000
247	G	385	CYS	0	-0.080	-0.015	46.770	0.023	0.023	0.000	0.000	0.000	0.000
248	G	386	ASN	0	0.054	0.035	47.315	-0.231	-0.231	0.000	0.000	0.000	0.000
249	G	387	THR	0	0.026	-0.006	44.415	0.115	0.115	0.000	0.000	0.000	0.000
250	G	388	SER	0	-0.001	-0.021	47.668	-0.018	-0.018	0.000	0.000	0.000	0.000
251	G	389	GLY	0	-0.011	-0.005	50.250	0.043	0.043	0.000	0.000	0.000	0.000
252	G	390	LEU	0	-0.062	-0.019	44.114	0.024	0.024	0.000	0.000	0.000	0.000
253	G	391	PHE	0	0.008	-0.012	41.244	-0.125	-0.125	0.000	0.000	0.000	0.000
254	G	392	ASN	0	0.015	0.000	46.593	0.041	0.041	0.000	0.000	0.000	0.000
255	G	393	SER	0	0.061	0.049	47.603	0.044	0.044	0.000	0.000	0.000	0.000
256	G	394	THR	0	-0.026	-0.017	48.107	-0.117	-0.117	0.000	0.000	0.000	0.000
257	G	395	TRP	0	0.034	0.018	45.168	0.082	0.082	0.000	0.000	0.000	0.000
258	G	396	TYR	0	0.047	0.016	46.155	-0.174	-0.174	0.000	0.000	0.000	0.000
259	G	397	VAL	0	-0.035	-0.025	44.510	-0.060	-0.060	0.000	0.000	0.000	0.000
260	G	398	ASN	0	-0.005	-0.007	46.139	-0.157	-0.157	0.000	0.000	0.000	0.000
261	G	399	SER	0	-0.001	0.014	48.348	0.085	0.085	0.000	0.000	0.000	0.000
262	G	400	THR	0	-0.008	-0.024	47.682	-0.173	-0.173	0.000	0.000	0.000	0.000
263	G	401	TRP	0	0.024	-0.016	47.874	0.108	0.108	0.000	0.000	0.000	0.000
264	G	402	ASN	0	-0.069	-0.043	49.818	-0.009	-0.009	0.000	0.000	0.000	0.000
265	G	403	ASP	-1	-0.816	-0.873	52.629	-5.974	-5.974	0.000	0.000	0.000	0.000
266	G	404	THR	0	-0.020	-0.033	54.253	0.087	0.087	0.000	0.000	0.000	0.000
267	G	405	ASP	-1	-0.955	-0.942	51.231	-6.158	-6.158	0.000	0.000	0.000	0.000
268	G	406	SER	0	-0.021	0.009	52.312	-0.093	-0.093	0.000	0.000	0.000	0.000
269	G	407	THR	0	-0.065	-0.093	53.618	0.026	0.026	0.000	0.000	0.000	0.000
270	G	408	GLN	0	-0.036	-0.019	56.181	0.074	0.074	0.000	0.000	0.000	0.000
271	G	409	GLU	-1	-0.779	-0.857	56.950	-5.405	-5.405	0.000	0.000	0.000	0.000
272	G	410	SER	0	-0.072	-0.071	57.657	-0.035	-0.035	0.000	0.000	0.000	0.000
273	G	411	ASN	0	-0.019	-0.018	57.750	-0.041	-0.041	0.000	0.000	0.000	0.000
274	G	412	ASP	-1	-0.712	-0.764	51.451	-6.355	-6.355	0.000	0.000	0.000	0.000
275	G	413	THR	0	-0.019	-0.019	52.848	-0.144	-0.144	0.000	0.000	0.000	0.000
276	G	414	ILE	0	-0.007	0.018	49.613	0.078	0.078	0.000	0.000	0.000	0.000
277	G	415	THR	0	-0.023	-0.027	51.741	-0.060	-0.060	0.000	0.000	0.000	0.000
278	G	416	LEU	0	-0.006	0.000	47.305	0.045	0.045	0.000	0.000	0.000	0.000
279	G	417	PRO	0	0.015	-0.003	51.545	-0.018	-0.018	0.000	0.000	0.000	0.000
280	G	419	ARG	1	0.814	0.884	51.325	5.833	5.833	0.000	0.000	0.000	0.000
281	G	420	ILE	0	0.028	0.028	50.313	-0.139	-0.139	0.000	0.000	0.000	0.000
282	G	421	LYS	1	0.796	0.916	48.582	6.775	6.775	0.000	0.000	0.000	0.000
283	G	422	GLN	0	0.015	0.008	50.020	-0.006	-0.006	0.000	0.000	0.000	0.000
284	G	423	ILE	0	0.021	0.012	50.015	-0.085	-0.085	0.000	0.000	0.000	0.000
285	G	424	ILE	0	-0.014	-0.007	44.081	0.033	0.033	0.000	0.000	0.000	0.000
286	G	425	ASN	0	-0.010	-0.017	43.811	0.063	0.063	0.000	0.000	0.000	0.000
287	G	426	MET	0	-0.079	-0.031	40.470	-0.090	-0.090	0.000	0.000	0.000	0.000
288	G	427	TRP	0	0.054	0.015	32.761	-0.094	-0.094	0.000	0.000	0.000	0.000
289	G	428	GLN	0	-0.021	-0.011	35.357	-0.176	-0.176	0.000	0.000	0.000	0.000
290	G	429	ARG	1	0.935	0.960	35.404	8.284	8.284	0.000	0.000	0.000	0.000
291	G	430	ALA	0	0.039	0.031	38.009	0.149	0.149	0.000	0.000	0.000	0.000
292	G	431	GLY	0	0.029	-0.006	40.575	0.053	0.053	0.000	0.000	0.000	0.000
293	G	432	GLN	0	-0.017	0.010	43.926	0.026	0.026	0.000	0.000	0.000	0.000
294	G	433	ALA	0	0.005	0.001	44.938	-0.014	-0.014	0.000	0.000	0.000	0.000
295	G	434	MET	0	-0.011	0.002	46.999	0.112	0.112	0.000	0.000	0.000	0.000
296	G	435	TYR	0	0.000	-0.017	43.668	0.019	0.019	0.000	0.000	0.000	0.000
297	G	436	ALA	0	0.071	0.023	50.425	0.129	0.129	0.000	0.000	0.000	0.000
298	G	437	PRO	0	-0.014	-0.017	52.576	-0.100	-0.100	0.000	0.000	0.000	0.000
299	G	438	PRO	0	-0.015	-0.005	52.622	-0.042	-0.042	0.000	0.000	0.000	0.000
300	G	439	ILE	0	0.018	0.016	50.125	0.135	0.135	0.000	0.000	0.000	0.000
301	G	440	PRO	0	0.014	0.024	54.041	-0.016	-0.016	0.000	0.000	0.000	0.000
302	G	441	GLY	0	0.060	0.026	55.774	-0.032	-0.032	0.000	0.000	0.000	0.000
303	G	442	VAL	0	-0.035	-0.040	53.973	-0.055	-0.055	0.000	0.000	0.000	0.000
304	G	443	ILE	0	0.027	0.023	48.975	-0.085	-0.085	0.000	0.000	0.000	0.000
305	G	444	LYS	1	0.913	0.941	49.369	6.266	6.266	0.000	0.000	0.000	0.000
306	G	446	GLU	-1	-0.838	-0.891	44.265	-6.792	-6.792	0.000	0.000	0.000	0.000
307	G	447	SER	0	-0.040	-0.031	40.152	-0.199	-0.199	0.000	0.000	0.000	0.000
308	G	448	ASN	0	-0.001	0.007	37.335	0.227	0.227	0.000	0.000	0.000	0.000
309	G	449	ILE	0	0.017	0.004	37.596	-0.205	-0.205	0.000	0.000	0.000	0.000
310	G	450	THR	0	-0.020	-0.013	32.965	-0.059	-0.059	0.000	0.000	0.000	0.000
311	G	451	GLY	0	0.069	0.020	33.249	-0.280	-0.280	0.000	0.000	0.000	0.000
312	G	452	LEU	0	-0.055	-0.018	34.253	0.304	0.304	0.000	0.000	0.000	0.000
313	G	453	LEU	0	-0.019	-0.005	32.225	-0.310	-0.310	0.000	0.000	0.000	0.000
314	G	454	LEU	0	0.006	-0.003	34.998	0.320	0.320	0.000	0.000	0.000	0.000
315	G	455	THR	0	0.033	0.015	35.383	-0.313	-0.313	0.000	0.000	0.000	0.000
316	G	456	ARG	1	0.846	0.912	37.022	8.481	8.481	0.000	0.000	0.000	0.000
317	G	457	ASP	-1	-0.804	-0.866	39.322	-7.233	-7.233	0.000	0.000	0.000	0.000
318	G	458	GLY	0	-0.012	-0.013	41.491	-0.150	-0.150	0.000	0.000	0.000	0.000
319	G	459	GLY	0	0.008	-0.003	42.466	0.176	0.176	0.000	0.000	0.000	0.000
320	G	460	LYS	1	0.903	0.954	44.204	6.409	6.409	0.000	0.000	0.000	0.000
321	G	461	ASP	-1	-0.899	-0.953	42.021	-7.484	-7.484	0.000	0.000	0.000	0.000
322	G	462	ASN	0	-0.036	-0.014	44.718	0.171	0.171	0.000	0.000	0.000	0.000
323	G	463	ASN	0	0.037	0.019	44.770	-0.235	-0.235	0.000	0.000	0.000	0.000
324	G	464	VAL	0	0.029	0.012	46.301	0.072	0.072	0.000	0.000	0.000	0.000
325	G	465	ASN	0	-0.038	-0.025	45.706	-0.109	-0.109	0.000	0.000	0.000	0.000
326	G	466	GLU	-1	-0.735	-0.828	40.397	-7.935	-7.935	0.000	0.000	0.000	0.000
327	G	467	THR	0	-0.007	0.005	43.269	0.141	0.141	0.000	0.000	0.000	0.000
328	G	468	PHE	0	-0.010	-0.008	37.168	-0.180	-0.180	0.000	0.000	0.000	0.000
329	G	469	ARG	1	0.825	0.885	40.741	7.196	7.196	0.000	0.000	0.000	0.000
330	G	470	PRO	0	-0.021	0.003	39.913	-0.268	-0.268	0.000	0.000	0.000	0.000
331	G	471	GLY	0	0.043	0.007	38.807	0.143	0.143	0.000	0.000	0.000	0.000
332	G	472	GLY	0	0.014	0.004	35.113	-0.040	-0.040	0.000	0.000	0.000	0.000
333	G	473	GLY	0	0.006	-0.007	35.913	0.175	0.175	0.000	0.000	0.000	0.000
334	G	474	ASP	-1	-0.804	-0.869	30.699	-10.544	-10.544	0.000	0.000	0.000	0.000
335	G	475	MET	0	-0.027	-0.002	32.008	-0.205	-0.205	0.000	0.000	0.000	0.000
336	G	476	ARG	1	0.868	0.908	26.982	10.702	10.702	0.000	0.000	0.000	0.000
337	G	477	ASP	-1	-0.794	-0.900	27.270	-11.411	-11.411	0.000	0.000	0.000	0.000
338	G	478	ASN	0	-0.039	-0.032	28.793	-0.176	-0.176	0.000	0.000	0.000	0.000
339	G	479	TRP	0	0.012	0.013	26.123	-0.059	-0.059	0.000	0.000	0.000	0.000
340	G	480	ARG	1	0.867	0.918	23.669	12.066	12.066	0.000	0.000	0.000	0.000
341	G	481	SER	0	-0.079	-0.049	24.420	-0.350	-0.350	0.000	0.000	0.000	0.000
342	G	482	GLU	-1	-0.763	-0.830	25.122	-11.539	-11.539	0.000	0.000	0.000	0.000
343	G	483	LEU	0	0.006	-0.020	20.762	-0.496	-0.496	0.000	0.000	0.000	0.000
344	G	484	TYR	0	-0.023	-0.030	19.851	-0.918	-0.918	0.000	0.000	0.000	0.000
345	G	485	LYS	1	0.902	0.972	18.581	13.453	13.453	0.000	0.000	0.000	0.000
346	G	486	TYR	0	-0.019	-0.032	15.754	-0.694	-0.694	0.000	0.000	0.000	0.000
347	G	487	LYS	1	0.777	0.877	8.701	32.234	32.234	0.000	0.000	0.000	0.000
348	G	488	VAL	0	0.036	0.021	12.194	-0.448	-0.448	0.000	0.000	0.000	0.000
349	G	489	VAL	0	-0.047	-0.016	6.750	-0.828	-0.828	0.000	0.000	0.000	0.000
350	G	490	GLU	-1	-0.831	-0.897	7.890	-30.126	-30.126	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(G:44:VAL)