FMO DATABASE

FMODB ID: RMVN8

Calculation Name: 4Z0N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-galactopyranose | acetate ion

Ligand 3-letter code: GAL | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Z0N

Chain ID: A

ChEMBL ID:

UniProt ID: D1AWX5

Base Structure: X-ray

Registration Date: 2025-10-04

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4429873.887315
FMO2-HF: Nuclear repulsion	4312519.854285
FMO2-HF: Total energy	-117354.03303
FMO2-MP2: Total energy	-117700.340406

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(A:26:LYS)

Summations of interaction energy for fragment #1(A:26:LYS)

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.
-507.834	-493.761	12.712	-12.355	-14.429	-0.152

Interaction energy analysis for fragmet #1(A:26:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.689 / q_NPA : 1.846

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	A	28	THR	0	0.037	0.013	3.847	-8.783	-7.090	0.001	-0.627	-1.067	-0.002
4	A	29	LEU	0	0.012	0.006	5.066	8.435	8.480	-0.001	-0.003	-0.040	0.000
32	A	57	PRO	0	0.098	0.056	4.368	-12.831	-12.604	-0.001	-0.074	-0.152	0.000
33	A	58	ASN	0	-0.043	-0.041	2.171	-47.329	-44.819	4.152	-2.958	-3.704	-0.041
34	A	59	ILE	0	-0.009	0.002	2.412	-29.274	-25.513	3.418	-3.348	-3.831	-0.039
35	A	60	GLU	-1	-0.969	-0.992	2.087	-146.682	-140.955	5.135	-5.313	-5.549	-0.070
36	A	61	LEU	0	-0.004	0.004	3.826	8.106	8.216	0.008	-0.032	-0.086	0.000
5	A	30	GLY	0	0.046	0.004	8.524	-0.497	-0.497	0.000	0.000	0.000	0.000
6	A	31	VAL	0	-0.028	-0.001	10.753	2.775	2.775	0.000	0.000	0.000	0.000
7	A	32	THR	0	0.025	0.011	13.499	0.159	0.159	0.000	0.000	0.000	0.000
8	A	33	TYR	0	0.028	-0.003	14.071	0.538	0.538	0.000	0.000	0.000	0.000
9	A	34	TYR	0	-0.029	-0.033	19.853	0.553	0.553	0.000	0.000	0.000	0.000
10	A	35	LYS	1	0.876	0.926	23.506	21.758	21.758	0.000	0.000	0.000	0.000
11	A	36	PHE	0	-0.041	-0.029	16.083	-0.710	-0.710	0.000	0.000	0.000	0.000
12	A	37	ASP	-1	-0.834	-0.897	22.207	-22.695	-22.695	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.805	-0.867	24.170	-22.688	-22.688	0.000	0.000	0.000	0.000
14	A	39	ASN	0	0.003	-0.016	23.931	-0.854	-0.854	0.000	0.000	0.000	0.000
15	A	40	PHE	0	0.044	0.025	23.859	-0.893	-0.893	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.017	-0.018	21.041	-1.393	-1.393	0.000	0.000	0.000	0.000
17	A	42	ALA	0	-0.051	-0.022	19.532	-1.909	-1.909	0.000	0.000	0.000	0.000
18	A	43	GLY	0	0.032	0.019	19.069	-1.298	-1.298	0.000	0.000	0.000	0.000
19	A	44	MET	0	-0.019	-0.003	17.544	-1.768	-1.768	0.000	0.000	0.000	0.000
20	A	45	ARG	1	0.849	0.940	14.932	28.712	28.712	0.000	0.000	0.000	0.000
21	A	46	ASN	0	-0.057	-0.030	14.140	-3.395	-3.395	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.803	-0.890	14.274	-32.811	-32.811	0.000	0.000	0.000	0.000
23	A	48	MET	0	-0.026	-0.010	11.161	-3.336	-3.336	0.000	0.000	0.000	0.000
24	A	49	ILE	0	-0.022	-0.024	9.801	-5.271	-5.271	0.000	0.000	0.000	0.000
25	A	50	GLN	0	-0.013	0.005	9.733	-2.981	-2.981	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.063	0.026	10.997	-2.561	-2.561	0.000	0.000	0.000	0.000
27	A	52	ALA	0	-0.021	-0.014	6.496	-2.580	-2.580	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.888	0.943	6.839	43.416	43.416	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.967	-0.971	7.926	-38.985	-38.985	0.000	0.000	0.000	0.000
30	A	55	LYS	1	0.840	0.927	9.995	41.253	41.253	0.000	0.000	0.000	0.000
31	A	56	TYR	0	-0.026	-0.008	6.971	0.074	0.074	0.000	0.000	0.000	0.000
37	A	62	LEU	0	-0.019	-0.008	7.316	2.408	2.408	0.000	0.000	0.000	0.000
38	A	63	ASN	0	0.015	0.002	9.823	2.880	2.880	0.000	0.000	0.000	0.000
39	A	64	ASN	0	-0.048	-0.027	12.857	1.830	1.830	0.000	0.000	0.000	0.000
40	A	65	ASP	-1	-0.780	-0.907	16.190	-26.248	-26.248	0.000	0.000	0.000	0.000
41	A	66	SER	0	-0.006	-0.008	19.695	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	67	GLN	0	-0.054	-0.027	22.283	1.834	1.834	0.000	0.000	0.000	0.000
43	A	68	ASN	0	-0.004	0.000	25.085	0.696	0.696	0.000	0.000	0.000	0.000
44	A	69	SER	0	0.032	0.011	26.314	0.964	0.964	0.000	0.000	0.000	0.000
45	A	70	GLN	0	0.095	0.041	25.110	-0.912	-0.912	0.000	0.000	0.000	0.000
46	A	71	SER	0	-0.034	-0.019	26.357	-0.519	-0.519	0.000	0.000	0.000	0.000
47	A	72	ILE	0	0.054	0.035	22.546	-0.628	-0.628	0.000	0.000	0.000	0.000
48	A	73	LEU	0	0.004	0.011	20.376	-1.197	-1.197	0.000	0.000	0.000	0.000
49	A	74	ASN	0	-0.025	-0.019	21.450	-1.606	-1.606	0.000	0.000	0.000	0.000
50	A	75	ASP	-1	-0.840	-0.917	22.132	-25.326	-25.326	0.000	0.000	0.000	0.000
51	A	76	GLN	0	-0.046	-0.040	18.117	-1.291	-1.291	0.000	0.000	0.000	0.000
52	A	77	ILE	0	-0.002	-0.001	17.481	-2.204	-2.204	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.900	-0.956	17.585	-27.332	-27.332	0.000	0.000	0.000	0.000
54	A	79	VAL	0	-0.048	-0.024	15.613	-1.311	-1.311	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.069	-0.026	12.260	-3.064	-3.064	0.000	0.000	0.000	0.000
56	A	81	ILE	0	0.014	0.006	13.001	-2.922	-2.922	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.024	-0.012	14.428	-1.337	-1.337	0.000	0.000	0.000	0.000
58	A	83	LYS	1	0.855	0.932	10.362	48.485	48.485	0.000	0.000	0.000	0.000
59	A	84	GLY	0	-0.003	0.014	9.972	-4.248	-4.248	0.000	0.000	0.000	0.000
60	A	85	VAL	0	-0.058	-0.027	8.561	-5.075	-5.075	0.000	0.000	0.000	0.000
61	A	86	ASN	0	0.000	-0.005	6.073	-5.329	-5.329	0.000	0.000	0.000	0.000
62	A	87	VAL	0	-0.004	-0.004	9.353	3.540	3.540	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.002	0.012	11.348	-2.423	-2.423	0.000	0.000	0.000	0.000
64	A	89	VAL	0	0.012	-0.008	12.268	1.250	1.250	0.000	0.000	0.000	0.000
65	A	90	ILE	0	0.012	-0.001	15.052	0.186	0.186	0.000	0.000	0.000	0.000
66	A	91	ASN	0	-0.007	0.007	18.482	1.659	1.659	0.000	0.000	0.000	0.000
67	A	92	LEU	0	0.027	0.000	21.018	-0.247	-0.247	0.000	0.000	0.000	0.000
68	A	93	VAL	0	-0.024	-0.005	24.136	0.168	0.168	0.000	0.000	0.000	0.000
69	A	94	ASP	-1	-0.814	-0.893	26.346	-19.267	-19.267	0.000	0.000	0.000	0.000
70	A	95	PRO	0	-0.015	-0.010	28.453	-0.653	-0.653	0.000	0.000	0.000	0.000
71	A	96	THR	0	-0.047	-0.043	29.695	0.112	0.112	0.000	0.000	0.000	0.000
72	A	97	ALA	0	-0.014	0.002	28.086	0.025	0.025	0.000	0.000	0.000	0.000
73	A	98	GLY	0	0.053	0.021	25.960	-0.622	-0.622	0.000	0.000	0.000	0.000
74	A	99	GLN	0	-0.022	-0.018	25.781	-0.530	-0.530	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.035	-0.027	26.745	-0.617	-0.617	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.003	0.001	21.418	-0.630	-0.630	0.000	0.000	0.000	0.000
77	A	102	ILE	0	0.012	0.006	22.117	-1.504	-1.504	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.878	-0.942	22.985	-22.998	-22.998	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.880	0.951	21.459	24.603	24.603	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.014	0.009	18.711	-0.870	-0.870	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.874	0.926	19.609	22.219	22.219	0.000	0.000	0.000	0.000
82	A	107	ALA	0	-0.058	-0.030	22.130	0.038	0.038	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.015	-0.004	17.513	0.088	0.088	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.069	-0.029	17.637	-1.018	-1.018	0.000	0.000	0.000	0.000
85	A	110	ILE	0	0.003	0.018	13.465	-1.639	-1.639	0.000	0.000	0.000	0.000
86	A	111	PRO	0	-0.026	-0.013	13.573	2.224	2.224	0.000	0.000	0.000	0.000
87	A	112	ILE	0	-0.010	-0.002	15.112	-1.828	-1.828	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.009	0.007	14.641	1.325	1.325	0.000	0.000	0.000	0.000
89	A	114	LEU	0	0.016	0.008	17.666	-0.700	-0.700	0.000	0.000	0.000	0.000
90	A	115	PHE	0	0.005	-0.017	17.084	0.072	0.072	0.000	0.000	0.000	0.000
91	A	116	ASN	0	0.070	0.042	21.091	0.358	0.358	0.000	0.000	0.000	0.000
92	A	117	LYS	1	0.767	0.889	23.982	23.670	23.670	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.811	-0.885	25.497	-22.632	-22.632	0.000	0.000	0.000	0.000
94	A	119	PRO	0	-0.002	0.004	24.820	0.615	0.615	0.000	0.000	0.000	0.000
95	A	120	GLY	0	0.019	0.013	27.863	0.688	0.688	0.000	0.000	0.000	0.000
96	A	121	VAL	0	0.004	-0.017	28.948	-0.602	-0.602	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.901	-0.949	29.788	-18.837	-18.837	0.000	0.000	0.000	0.000
98	A	123	ALA	0	0.028	0.022	27.903	-0.317	-0.317	0.000	0.000	0.000	0.000
99	A	124	LEU	0	0.015	0.020	23.592	-0.825	-0.825	0.000	0.000	0.000	0.000
100	A	125	ASN	0	0.004	-0.009	25.909	-1.210	-1.210	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.040	0.000	27.303	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	127	TYR	0	0.003	-0.024	18.729	0.552	0.552	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.904	-0.956	23.203	-24.436	-24.436	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.885	0.947	16.781	32.351	32.351	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.020	0.024	18.895	-1.674	-1.674	0.000	0.000	0.000	0.000
106	A	131	TRP	0	-0.014	-0.008	17.342	0.257	0.257	0.000	0.000	0.000	0.000
107	A	132	TYR	0	-0.029	-0.019	20.994	-0.350	-0.350	0.000	0.000	0.000	0.000
108	A	133	VAL	0	-0.022	-0.001	18.640	0.117	0.117	0.000	0.000	0.000	0.000
109	A	134	GLY	0	0.073	0.027	21.661	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	135	THR	0	0.010	0.042	24.580	0.312	0.312	0.000	0.000	0.000	0.000
111	A	136	THR	0	0.049	0.016	27.835	-0.112	-0.112	0.000	0.000	0.000	0.000
112	A	137	PRO	0	0.012	0.031	30.847	0.492	0.492	0.000	0.000	0.000	0.000
113	A	138	LYS	1	0.963	1.000	32.944	16.343	16.343	0.000	0.000	0.000	0.000
114	A	139	ASP	-1	-0.867	-0.944	34.092	-17.541	-17.541	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.051	-0.035	32.715	0.156	0.156	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.066	0.034	34.795	0.252	0.252	0.000	0.000	0.000	0.000
117	A	142	ILE	0	-0.037	-0.019	38.100	0.434	0.434	0.000	0.000	0.000	0.000
118	A	143	LEU	0	-0.013	-0.006	34.627	0.313	0.313	0.000	0.000	0.000	0.000
119	A	144	GLN	0	-0.021	-0.019	37.492	0.414	0.414	0.000	0.000	0.000	0.000
120	A	145	GLY	0	0.029	0.009	39.156	0.334	0.334	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.039	-0.020	40.771	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	147	VAL	0	-0.042	-0.005	38.309	0.290	0.290	0.000	0.000	0.000	0.000
123	A	148	ILE	0	0.000	0.004	41.729	0.272	0.272	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.817	-0.890	44.425	-13.046	-13.046	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.759	0.849	42.112	14.913	14.913	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.024	-0.014	44.454	0.255	0.255	0.000	0.000	0.000	0.000
127	A	152	TRP	0	0.054	0.025	46.505	0.090	0.090	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.023	-0.014	49.607	0.284	0.284	0.000	0.000	0.000	0.000
129	A	154	ALA	0	-0.068	-0.026	48.806	0.236	0.236	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.111	-0.057	48.277	0.177	0.177	0.000	0.000	0.000	0.000
131	A	156	PRO	0	0.047	0.007	51.955	0.003	0.003	0.000	0.000	0.000	0.000
132	A	157	ALA	0	-0.035	-0.013	54.038	0.115	0.115	0.000	0.000	0.000	0.000
133	A	158	TYR	0	0.004	-0.014	46.911	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.846	-0.905	52.651	-11.136	-11.136	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.060	-0.029	53.272	0.201	0.201	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.122	-0.070	56.951	0.212	0.212	0.000	0.000	0.000	0.000
137	A	162	GLY	0	0.001	0.017	58.867	0.235	0.235	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.852	-0.921	58.081	-10.768	-10.768	0.000	0.000	0.000	0.000
139	A	164	GLY	0	-0.038	-0.019	57.346	0.058	0.058	0.000	0.000	0.000	0.000
140	A	165	VAL	0	-0.151	-0.079	54.180	-0.151	-0.151	0.000	0.000	0.000	0.000
141	A	166	ILE	0	0.039	0.026	48.668	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	167	GLN	0	-0.042	-0.049	51.579	-0.138	-0.138	0.000	0.000	0.000	0.000
143	A	168	TYR	0	-0.023	-0.014	46.114	-0.122	-0.122	0.000	0.000	0.000	0.000
144	A	169	VAL	0	-0.065	-0.039	45.246	0.156	0.156	0.000	0.000	0.000	0.000
145	A	170	MET	0	-0.003	0.009	41.459	-0.347	-0.347	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.015	-0.017	38.977	0.070	0.070	0.000	0.000	0.000	0.000
147	A	172	PHE	0	0.027	-0.005	37.526	-0.388	-0.388	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.038	0.005	34.657	-0.116	-0.116	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.761	-0.861	29.840	-20.863	-20.863	0.000	0.000	0.000	0.000
150	A	175	PRO	0	-0.011	-0.019	34.048	0.004	0.004	0.000	0.000	0.000	0.000
151	A	176	GLY	0	-0.004	0.003	34.680	-0.295	-0.295	0.000	0.000	0.000	0.000
152	A	177	GLN	0	-0.014	-0.011	28.587	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	178	PRO	0	0.010	-0.008	30.852	0.483	0.483	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.816	-0.909	29.019	-20.836	-20.836	0.000	0.000	0.000	0.000
155	A	180	ALA	0	-0.035	-0.008	32.660	0.393	0.393	0.000	0.000	0.000	0.000
156	A	181	GLU	-1	-0.872	-0.938	35.403	-14.952	-14.952	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.045	-0.016	35.321	0.441	0.441	0.000	0.000	0.000	0.000
158	A	183	ARG	1	0.841	0.893	29.360	20.272	20.272	0.000	0.000	0.000	0.000
159	A	184	THR	0	0.033	0.013	37.339	0.463	0.463	0.000	0.000	0.000	0.000
160	A	185	LYS	1	0.825	0.906	40.533	14.803	14.803	0.000	0.000	0.000	0.000
161	A	186	TYR	0	-0.009	-0.028	39.016	0.424	0.424	0.000	0.000	0.000	0.000
162	A	187	SER	0	0.010	0.012	40.520	0.311	0.311	0.000	0.000	0.000	0.000
163	A	188	ILE	0	0.011	0.006	42.280	0.307	0.307	0.000	0.000	0.000	0.000
164	A	189	GLU	-1	-0.869	-0.919	44.975	-13.758	-13.758	0.000	0.000	0.000	0.000
165	A	190	TYR	0	-0.087	-0.069	43.750	0.184	0.184	0.000	0.000	0.000	0.000
166	A	191	LEU	0	0.022	0.006	45.561	0.218	0.218	0.000	0.000	0.000	0.000
167	A	192	ASN	0	0.021	0.026	48.087	0.427	0.427	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.985	-0.983	48.079	-12.532	-12.532	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.841	0.929	47.539	13.308	13.308	0.000	0.000	0.000	0.000
170	A	195	GLY	0	-0.039	-0.013	51.212	0.190	0.190	0.000	0.000	0.000	0.000
171	A	196	ILE	0	-0.029	-0.005	49.657	0.215	0.215	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.951	0.978	51.759	10.697	10.697	0.000	0.000	0.000	0.000
173	A	198	THR	0	-0.006	-0.019	48.696	-0.122	-0.122	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.909	-0.952	51.868	-11.169	-11.169	0.000	0.000	0.000	0.000
175	A	200	GLU	-1	-0.838	-0.901	47.103	-13.643	-13.643	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.006	0.018	50.486	0.162	0.162	0.000	0.000	0.000	0.000
177	A	202	HIS	1	0.813	0.886	47.775	12.688	12.688	0.000	0.000	0.000	0.000
178	A	203	LYS	1	0.914	0.968	42.904	13.757	13.757	0.000	0.000	0.000	0.000
179	A	204	ASP	-1	-0.847	-0.900	43.469	-14.076	-14.076	0.000	0.000	0.000	0.000
180	A	205	ILE	0	-0.054	-0.016	38.072	-0.264	-0.264	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.015	-0.001	37.611	0.199	0.199	0.000	0.000	0.000	0.000
182	A	207	ASN	0	-0.054	-0.039	33.521	-0.464	-0.464	0.000	0.000	0.000	0.000
183	A	208	TRP	0	0.000	-0.032	29.805	-0.227	-0.227	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.836	-0.923	31.783	-19.098	-19.098	0.000	0.000	0.000	0.000
185	A	210	ALA	0	0.050	0.027	32.649	0.561	0.561	0.000	0.000	0.000	0.000
186	A	211	ALA	0	0.024	0.010	34.529	0.590	0.590	0.000	0.000	0.000	0.000
187	A	212	GLN	0	0.000	0.001	34.165	0.787	0.787	0.000	0.000	0.000	0.000
188	A	213	ALA	0	0.024	0.016	37.188	0.475	0.475	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.800	0.906	38.647	14.792	14.792	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.958	-0.964	40.528	-13.980	-13.980	0.000	0.000	0.000	0.000
191	A	216	LYS	1	0.826	0.894	41.580	14.989	14.989	0.000	0.000	0.000	0.000
192	A	217	MET	0	0.000	0.020	42.816	0.324	0.324	0.000	0.000	0.000	0.000
193	A	218	ASP	-1	-0.732	-0.832	44.628	-13.525	-13.525	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.029	0.007	46.569	0.414	0.414	0.000	0.000	0.000	0.000
195	A	220	TRP	0	-0.051	-0.046	43.668	0.349	0.349	0.000	0.000	0.000	0.000
196	A	221	LEU	0	-0.036	-0.022	46.819	0.344	0.344	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.054	-0.040	50.310	0.290	0.290	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.032	0.029	52.343	0.239	0.239	0.000	0.000	0.000	0.000
199	A	224	PRO	0	-0.029	-0.044	54.224	0.037	0.037	0.000	0.000	0.000	0.000
200	A	225	ASN	0	-0.009	-0.003	56.139	0.260	0.260	0.000	0.000	0.000	0.000
201	A	226	ALA	0	0.053	0.047	52.740	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	227	ASN	0	-0.082	-0.053	53.405	-0.181	-0.181	0.000	0.000	0.000	0.000
203	A	228	LYS	1	0.921	0.956	55.376	10.876	10.876	0.000	0.000	0.000	0.000
204	A	229	ILE	0	-0.024	0.001	48.660	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.747	-0.860	51.054	-11.689	-11.689	0.000	0.000	0.000	0.000
206	A	231	VAL	0	-0.016	-0.014	45.295	-0.159	-0.159	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.018	-0.008	41.837	0.028	0.028	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.025	0.015	40.447	-0.215	-0.215	0.000	0.000	0.000	0.000
209	A	234	ALA	0	0.021	0.019	37.041	0.082	0.082	0.000	0.000	0.000	0.000
210	A	235	ASN	0	-0.001	-0.004	35.217	-0.314	-0.314	0.000	0.000	0.000	0.000
211	A	236	ASN	0	0.062	0.013	30.039	0.007	0.007	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.724	-0.836	31.073	-18.284	-18.284	0.000	0.000	0.000	0.000
213	A	238	GLY	0	0.005	0.010	31.438	0.301	0.301	0.000	0.000	0.000	0.000
214	A	239	MET	0	-0.061	-0.015	32.120	0.460	0.460	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.039	0.013	35.433	0.521	0.521	0.000	0.000	0.000	0.000
216	A	241	LEU	0	-0.010	-0.007	31.469	0.426	0.426	0.000	0.000	0.000	0.000
217	A	242	GLY	0	0.065	0.038	36.141	0.378	0.378	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.020	-0.005	38.344	0.494	0.494	0.000	0.000	0.000	0.000
219	A	244	VAL	0	0.032	0.016	39.194	0.459	0.459	0.000	0.000	0.000	0.000
220	A	245	GLU	-1	-0.966	-0.987	37.491	-15.766	-15.766	0.000	0.000	0.000	0.000
221	A	246	SER	0	-0.046	-0.050	41.420	0.465	0.465	0.000	0.000	0.000	0.000
222	A	247	ILE	0	0.005	-0.006	43.650	0.381	0.381	0.000	0.000	0.000	0.000
223	A	248	LYS	1	0.843	0.905	40.915	15.102	15.102	0.000	0.000	0.000	0.000
224	A	249	ALA	0	-0.065	-0.021	45.516	0.281	0.281	0.000	0.000	0.000	0.000
225	A	250	VAL	0	-0.064	-0.036	47.199	0.320	0.320	0.000	0.000	0.000	0.000
226	A	251	LYS	1	0.874	0.935	49.316	12.514	12.514	0.000	0.000	0.000	0.000
227	A	252	LYS	1	0.932	0.980	49.569	12.181	12.181	0.000	0.000	0.000	0.000
228	A	253	GLU	-1	-0.928	-0.954	48.593	-12.433	-12.433	0.000	0.000	0.000	0.000
229	A	254	LEU	0	-0.016	-0.018	47.187	0.198	0.198	0.000	0.000	0.000	0.000
230	A	255	PRO	0	-0.016	0.016	45.085	-0.330	-0.330	0.000	0.000	0.000	0.000
231	A	256	VAL	0	0.007	-0.001	39.667	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	257	PHE	0	0.021	0.003	39.434	-0.144	-0.144	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.026	0.012	35.571	0.037	0.037	0.000	0.000	0.000	0.000
234	A	259	VAL	0	-0.066	-0.038	31.319	0.211	0.211	0.000	0.000	0.000	0.000
235	A	260	ASP	-1	-0.789	-0.904	27.714	-21.392	-21.392	0.000	0.000	0.000	0.000
236	A	261	ALA	0	-0.009	0.003	28.293	-0.591	-0.591	0.000	0.000	0.000	0.000
237	A	262	ILE	0	-0.015	0.002	26.771	-0.548	-0.548	0.000	0.000	0.000	0.000
238	A	263	GLN	0	0.078	0.018	25.737	1.366	1.366	0.000	0.000	0.000	0.000
239	A	264	GLU	-1	-0.848	-0.912	28.173	-20.616	-20.616	0.000	0.000	0.000	0.000
240	A	265	ALA	0	0.060	0.017	31.322	0.654	0.654	0.000	0.000	0.000	0.000
241	A	266	LEU	0	-0.028	-0.003	29.274	0.688	0.688	0.000	0.000	0.000	0.000
242	A	267	THR	0	-0.029	-0.031	31.899	0.592	0.592	0.000	0.000	0.000	0.000
243	A	268	LEU	0	-0.038	-0.024	34.510	0.521	0.521	0.000	0.000	0.000	0.000
244	A	269	ILE	0	-0.034	-0.006	35.524	0.501	0.501	0.000	0.000	0.000	0.000
245	A	270	GLU	-1	-0.965	-0.967	35.521	-16.436	-16.436	0.000	0.000	0.000	0.000
246	A	271	LYS	1	0.878	0.938	36.762	16.629	16.629	0.000	0.000	0.000	0.000
247	A	272	GLY	0	0.000	0.015	40.924	0.366	0.366	0.000	0.000	0.000	0.000
248	A	273	GLU	-1	-0.874	-0.920	40.089	-14.767	-14.767	0.000	0.000	0.000	0.000
249	A	274	MET	0	-0.062	-0.020	35.709	-0.194	-0.194	0.000	0.000	0.000	0.000
250	A	275	VAL	0	-0.014	-0.005	40.209	0.097	0.097	0.000	0.000	0.000	0.000
251	A	276	GLY	0	-0.001	-0.012	38.528	0.070	0.070	0.000	0.000	0.000	0.000
252	A	277	THR	0	-0.052	-0.056	33.376	-0.179	-0.179	0.000	0.000	0.000	0.000
253	A	278	VAL	0	-0.015	-0.005	32.684	0.259	0.259	0.000	0.000	0.000	0.000
254	A	279	LEU	0	0.022	0.024	26.702	-0.391	-0.391	0.000	0.000	0.000	0.000
255	A	280	GLN	0	-0.017	-0.002	25.939	-0.452	-0.452	0.000	0.000	0.000	0.000
256	A	281	ASP	-1	-0.816	-0.910	22.851	-26.918	-26.918	0.000	0.000	0.000	0.000
257	A	282	ALA	0	0.025	0.013	20.701	-0.688	-0.688	0.000	0.000	0.000	0.000
258	A	283	THR	0	0.015	-0.017	18.085	-1.284	-1.284	0.000	0.000	0.000	0.000
259	A	284	GLY	0	-0.037	-0.027	18.230	-1.768	-1.768	0.000	0.000	0.000	0.000
260	A	285	GLN	0	-0.033	-0.034	19.421	-1.313	-1.313	0.000	0.000	0.000	0.000
261	A	286	ALA	0	0.030	0.011	14.995	-1.466	-1.466	0.000	0.000	0.000	0.000
262	A	287	ARG	1	0.802	0.885	14.572	27.363	27.363	0.000	0.000	0.000	0.000
263	A	288	ALA	0	0.018	0.013	15.420	-1.983	-1.983	0.000	0.000	0.000	0.000
264	A	289	ILE	0	-0.006	-0.010	13.550	-1.327	-1.327	0.000	0.000	0.000	0.000
265	A	290	LEU	0	-0.018	-0.010	9.201	-3.085	-3.085	0.000	0.000	0.000	0.000
266	A	291	GLU	-1	-0.827	-0.912	11.750	-39.951	-39.951	0.000	0.000	0.000	0.000
267	A	292	LEU	0	0.017	0.012	13.593	-0.610	-0.610	0.000	0.000	0.000	0.000
268	A	293	ALA	0	-0.004	0.001	10.858	-0.594	-0.594	0.000	0.000	0.000	0.000
269	A	294	ASN	0	-0.027	-0.016	8.367	-8.796	-8.796	0.000	0.000	0.000	0.000
270	A	295	ASN	0	-0.061	-0.035	9.962	-3.769	-3.769	0.000	0.000	0.000	0.000
271	A	296	ILE	0	-0.023	-0.004	12.841	0.351	0.351	0.000	0.000	0.000	0.000
272	A	297	ALA	0	-0.029	-0.015	8.174	0.525	0.525	0.000	0.000	0.000	0.000
273	A	298	ASN	0	-0.111	-0.059	7.266	-4.377	-4.377	0.000	0.000	0.000	0.000
274	A	299	GLY	0	-0.037	-0.010	10.144	2.629	2.629	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.836	0.913	13.391	39.340	39.340	0.000	0.000	0.000	0.000
276	A	301	GLU	-1	-0.804	-0.885	15.718	-29.149	-29.149	0.000	0.000	0.000	0.000
277	A	302	PRO	0	0.025	0.004	16.527	-1.129	-1.129	0.000	0.000	0.000	0.000
278	A	303	THR	0	-0.051	-0.036	17.058	-1.003	-1.003	0.000	0.000	0.000	0.000
279	A	304	GLU	-1	-0.854	-0.911	16.928	-32.861	-32.861	0.000	0.000	0.000	0.000
280	A	305	GLY	0	-0.015	-0.009	17.054	-1.824	-1.824	0.000	0.000	0.000	0.000
281	A	306	THR	0	-0.084	-0.038	16.898	-0.308	-0.308	0.000	0.000	0.000	0.000
282	A	307	GLU	-1	-0.828	-0.891	19.613	-27.073	-27.073	0.000	0.000	0.000	0.000
283	A	308	TRP	0	-0.023	-0.018	18.654	2.020	2.020	0.000	0.000	0.000	0.000
284	A	309	LYS	1	0.941	0.953	22.956	22.568	22.568	0.000	0.000	0.000	0.000
285	A	310	LEU	0	-0.005	0.009	21.200	-0.228	-0.228	0.000	0.000	0.000	0.000
286	A	311	ILE	0	-0.029	-0.017	25.239	0.802	0.802	0.000	0.000	0.000	0.000
287	A	312	ASP	-1	-0.886	-0.944	28.132	-20.277	-20.277	0.000	0.000	0.000	0.000
288	A	313	LYS	1	0.804	0.908	24.097	24.254	24.254	0.000	0.000	0.000	0.000
289	A	314	ALA	0	0.038	0.011	23.641	-1.259	-1.259	0.000	0.000	0.000	0.000
290	A	315	VAL	0	0.000	0.004	21.124	0.583	0.583	0.000	0.000	0.000	0.000
291	A	316	ARG	1	0.754	0.851	24.238	21.969	21.969	0.000	0.000	0.000	0.000
292	A	317	VAL	0	0.019	-0.001	22.561	0.436	0.436	0.000	0.000	0.000	0.000
293	A	318	PRO	0	-0.025	-0.021	25.998	0.519	0.519	0.000	0.000	0.000	0.000
294	A	319	TYR	0	0.019	0.005	28.129	-0.542	-0.542	0.000	0.000	0.000	0.000
295	A	320	VAL	0	-0.011	-0.004	30.504	0.365	0.365	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.035	0.022	32.814	-0.075	-0.075	0.000	0.000	0.000	0.000
297	A	322	VAL	0	-0.027	-0.004	32.435	-0.053	-0.053	0.000	0.000	0.000	0.000
298	A	323	ASP	-1	-0.717	-0.851	35.892	-14.940	-14.940	0.000	0.000	0.000	0.000
299	A	324	LYS	1	0.933	0.930	38.179	13.553	13.553	0.000	0.000	0.000	0.000
300	A	325	ASP	-1	-0.896	-0.914	40.405	-14.170	-14.170	0.000	0.000	0.000	0.000
301	A	326	ASN	0	0.019	-0.001	36.012	0.090	0.090	0.000	0.000	0.000	0.000
302	A	327	TYR	0	0.026	0.013	34.137	-0.250	-0.250	0.000	0.000	0.000	0.000
303	A	328	LYS	1	0.926	0.966	32.746	15.353	15.353	0.000	0.000	0.000	0.000
304	A	329	GLU	-1	-0.965	-0.972	31.674	-18.172	-18.172	0.000	0.000	0.000	0.000
305	A	330	PHE	0	-0.046	-0.033	28.505	-0.816	-0.816	0.000	0.000	0.000	0.000
306	A	331	GLN	0	-0.051	-0.027	27.697	-0.454	-0.454	0.000	0.000	0.000	0.000
307	A	332	LYS	0	-0.014	0.013	23.054	0.377	0.377	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:26:LYS)