FMO DATABASE

FMODB ID: 3GN6L

Calculation Name: 1S5E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-galactopyranose

Ligand 3-letter code: GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S5E

Chain ID: A

ChEMBL ID:

UniProt ID: P01555

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2967412.567215
FMO2-HF: Nuclear repulsion	2873645.62507
FMO2-HF: Total energy	-93766.942144
FMO2-MP2: Total energy	-94041.775056

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:1:ASN)

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

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.
-212.649	-211.587	43.908	-23.153	-21.819	-0.178

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.734 / q_NPA : 0.855

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	3	ASP	-1	-0.807	-0.872	1.778	-70.225	-70.101	18.785	-9.763	-9.147	-0.033
4	A	4	LYS	1	0.765	0.870	3.677	36.898	37.080	0.027	0.029	-0.238	0.002
90	A	90	THR	0	0.019	0.020	3.256	5.644	6.301	0.034	-0.256	-0.436	-0.001
91	A	91	ALA	0	0.000	-0.009	5.052	-4.173	-4.181	-0.001	-0.003	0.012	0.000
151	A	151	SER	0	0.029	0.007	3.897	-8.836	-8.509	0.001	-0.157	-0.171	0.000
152	A	152	ASN	0	-0.090	-0.034	2.575	-14.779	-13.418	1.305	-1.117	-1.550	-0.014
153	A	153	LEU	0	-0.064	-0.022	3.009	6.710	7.493	0.040	-0.265	-0.559	-0.002
154	A	154	ASP	-1	-0.800	-0.901	1.914	-150.613	-153.216	23.706	-11.563	-9.539	-0.130
155	A	155	ILE	0	-0.020	-0.019	3.756	8.628	8.867	0.011	-0.058	-0.191	0.000
5	A	5	LEU	0	0.039	0.024	7.286	0.881	0.881	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.006	-0.004	9.716	1.497	1.497	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.772	0.867	13.431	15.348	15.348	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.003	0.017	16.759	0.225	0.225	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.727	-0.858	20.315	-13.344	-13.344	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.010	22.542	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.810	0.913	22.613	13.171	13.171	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.011	0.018	24.493	-0.545	-0.545	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.039	0.003	22.577	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.847	-0.908	23.689	-11.512	-11.512	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.816	-0.914	26.372	-11.134	-11.134	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.025	0.007	19.962	-0.215	-0.215	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.787	0.873	22.055	11.194	11.194	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.039	-0.016	23.057	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.010	0.005	23.463	0.236	0.236	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.011	0.007	21.448	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.012	-0.032	18.706	-1.047	-1.047	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.046	-0.013	16.718	0.748	0.748	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.010	0.041	19.350	-0.588	-0.588	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.049	0.008	20.979	0.231	0.231	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.840	0.900	23.547	10.961	10.961	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.030	-0.016	27.323	0.043	0.043	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.034	-0.010	23.683	0.412	0.412	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.007	-0.002	26.134	-0.217	-0.217	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.937	-0.975	24.990	-11.060	-11.060	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.007	-0.010	16.496	-0.363	-0.363	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.045	-0.050	18.271	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.863	-0.916	23.272	-10.311	-10.311	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.787	0.856	22.982	12.474	12.474	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.007	0.023	27.728	0.190	0.190	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.073	-0.036	30.692	0.318	0.318	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.023	0.007	25.048	-0.501	-0.501	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.021	0.039	22.574	0.184	0.184	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.002	-0.009	27.434	-0.174	-0.174	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.035	-0.015	21.974	-0.445	-0.445	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.027	0.003	24.317	-0.314	-0.314	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.048	0.026	18.072	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.023	0.014	21.915	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.908	-0.960	24.692	-10.786	-10.786	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.033	-0.013	20.048	-0.557	-0.557	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.006	-0.012	21.298	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.901	0.942	22.788	10.750	10.750	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.004	0.029	25.918	0.411	0.411	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.041	-0.028	26.164	-0.350	-0.350	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.091	0.071	21.652	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.061	-0.060	26.901	0.492	0.492	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.036	0.037	29.625	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.055	-0.044	24.100	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.047	0.034	20.199	0.158	0.158	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.836	0.892	21.358	13.072	13.072	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.013	-0.013	21.105	-0.905	-0.905	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.733	-0.838	23.010	-10.737	-10.737	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.828	-0.901	23.925	-11.792	-11.792	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.057	0.022	23.149	-0.341	-0.341	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.014	-0.005	16.957	-0.601	-0.601	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.059	-0.032	17.395	0.698	0.698	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.013	-0.016	16.829	-1.450	-1.450	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.088	-0.053	12.600	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.084	0.035	14.145	0.207	0.207	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.031	0.012	9.392	-0.949	-0.949	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.004	-0.009	10.089	-0.614	-0.614	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.038	0.026	12.544	0.881	0.881	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.932	0.964	15.189	13.874	13.874	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.053	0.029	15.475	0.564	0.564	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.057	0.029	16.259	0.735	0.735	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.014	-0.012	18.050	0.408	0.408	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.050	-0.020	20.156	0.725	0.725	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.083	0.052	19.854	0.629	0.629	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.032	0.001	22.042	0.479	0.479	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.006	23.814	0.342	0.342	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.030	-0.013	25.392	0.567	0.567	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.045	-0.010	25.055	0.281	0.281	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.064	-0.021	23.880	0.152	0.152	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.000	-0.003	27.718	0.242	0.242	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.004	30.427	0.132	0.132	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	0.000	29.214	0.277	0.277	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	-0.008	30.988	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.034	-0.027	27.951	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.000	-0.004	22.842	-0.145	-0.145	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.004	-0.004	21.728	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.001	0.007	16.740	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.006	-0.025	16.393	-0.437	-0.437	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.001	0.004	11.335	-0.482	-0.482	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.032	-0.025	10.408	0.456	0.456	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.023	0.017	6.415	-0.905	-0.905	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.011	-0.002	6.914	3.083	3.083	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.033	0.019	9.560	0.260	0.260	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.056	0.003	9.118	2.451	2.451	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.070	0.030	10.778	-1.546	-1.546	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.011	-0.003	11.205	1.762	1.762	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.031	0.008	13.131	0.762	0.762	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.008	-0.008	15.396	1.415	1.415	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.876	-0.924	12.295	-21.638	-21.638	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.039	-0.016	15.502	0.704	0.704	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.000	0.006	18.131	0.889	0.889	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.036	0.023	19.530	0.773	0.773	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.047	-0.034	20.873	0.033	0.033	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.113	-0.091	23.654	0.692	0.692	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.013	-0.004	19.383	0.193	0.193	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.055	-0.021	22.151	0.306	0.306	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.006	-0.008	22.031	0.446	0.446	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.014	0.020	19.568	-0.624	-0.624	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.885	-0.946	18.328	-13.779	-13.779	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.958	-0.979	18.653	-13.890	-13.890	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.114	-0.058	13.550	-0.847	-0.847	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.758	-0.825	13.639	-16.084	-16.084	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.003	-0.005	9.847	-0.639	-0.639	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.017	0.005	13.181	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.023	-0.013	13.874	-0.882	-0.882	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.004	-0.001	14.920	1.311	1.311	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.005	-0.017	16.740	-0.486	-0.486	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.025	-0.007	17.835	0.611	0.611	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.043	-0.013	12.929	-0.917	-0.917	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.033	0.027	13.510	0.960	0.960	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.066	0.001	14.746	-1.217	-1.217	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.015	-0.011	14.113	-0.731	-0.731	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.004	-0.002	9.055	0.790	0.790	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.008	0.009	11.014	-1.557	-1.557	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.056	0.016	10.953	0.633	0.633	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.010	-0.011	13.179	1.040	1.040	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.007	0.004	16.326	-0.681	-0.681	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.061	0.035	15.669	0.414	0.414	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.848	0.918	20.406	10.805	10.805	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.007	0.009	22.884	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.031	-0.031	25.538	0.452	0.452	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.025	-0.008	29.358	0.097	0.097	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.012	0.011	27.697	0.146	0.146	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.017	0.001	26.864	-0.371	-0.371	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.015	-0.011	20.100	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.871	-0.925	24.450	-11.101	-11.101	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.923	-0.965	22.843	-12.701	-12.701	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.035	-0.015	21.666	-0.660	-0.660	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.039	-0.009	14.772	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.022	-0.005	19.487	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.929	0.963	12.795	20.279	20.279	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.005	0.007	16.022	1.875	1.875	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.960	0.970	17.114	12.204	12.204	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.008	-0.001	17.834	0.067	0.067	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.040	-0.009	8.745	-0.582	-0.582	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.821	0.902	11.884	19.169	19.169	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.800	-0.882	8.795	-32.950	-32.950	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.957	0.968	7.877	18.078	18.078	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.013	0.008	8.134	-1.218	-1.218	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.010	-0.025	6.058	-2.514	-2.514	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.014	0.010	7.075	-0.943	-0.943	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.008	0.006	10.243	0.142	0.142	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.042	0.002	11.719	1.498	1.498	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.031	-0.021	14.938	1.198	1.198	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.898	-0.951	13.808	-20.353	-20.353	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.005	-0.008	16.131	0.627	0.627	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.038	-0.025	17.289	0.821	0.821	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.026	0.007	20.496	0.703	0.703	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.054	-0.026	17.955	0.595	0.595	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.008	0.005	21.335	0.074	0.074	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.019	0.000	22.209	0.135	0.135	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.015	-0.001	23.986	0.354	0.354	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.089	0.051	27.866	0.074	0.074	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.021	0.022	31.580	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.870	-0.962	33.127	-9.027	-9.027	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.045	-0.004	28.782	0.243	0.243	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.845	0.898	31.066	9.921	9.921	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.094	0.054	26.675	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	TRP	0	-0.041	-0.022	25.059	-0.305	-0.305	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.858	0.924	29.681	9.253	9.253	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.765	-0.831	28.494	-10.215	-10.215	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.885	-0.902	25.939	-11.801	-11.801	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.029	0.013	21.155	0.087	0.087	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.008	-0.023	21.807	0.353	0.353	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.025	0.002	25.085	0.141	0.141	0.000	0.000	0.000	0.000
181	A	181	HIS	1	0.753	0.846	24.841	12.098	12.098	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.029	-0.017	20.422	-0.130	-0.130	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.020	0.025	24.737	-0.172	-0.172	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.017	0.013	26.092	0.211	0.211	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.049	-0.040	28.482	0.354	0.354	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.018	0.008	32.112	0.053	0.053	0.000	0.000	0.000	0.000
187	A	187	CYS	0	0.037	0.051	30.297	-0.225	-0.225	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.033	0.001	32.584	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.046	-0.034	33.608	0.395	0.395	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.013	0.029	34.006	0.192	0.192	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.008	-0.012	36.113	0.210	0.210	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.938	0.959	39.396	7.531	7.531	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.073	0.010	39.485	-0.147	-0.147	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.027	0.035	40.103	0.061	0.061	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.016	0.032	35.291	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.053	-0.051	35.258	-0.205	-0.205	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.003	0.025	36.002	0.109	0.109	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.047	-0.047	34.717	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.838	-0.911	30.222	-10.398	-10.398	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.908	-0.962	30.131	-9.096	-9.096	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.881	0.951	29.230	9.600	9.600	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.031	0.012	25.242	-0.459	-0.459	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.035	0.020	25.370	-0.745	-0.745	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.061	-0.059	26.080	-0.354	-0.354	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.034	-0.016	23.406	-0.270	-0.270	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.052	0.021	21.486	-0.680	-0.680	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.026	-0.017	21.486	-0.530	-0.530	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.882	0.940	21.239	13.972	13.972	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.001	0.002	13.869	-0.312	-0.312	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.008	0.007	17.863	-1.022	-1.022	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.800	-0.885	19.267	-13.145	-13.145	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.876	-0.924	17.978	-15.373	-15.373	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.022	-0.013	10.612	-1.227	-1.227	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.005	-0.007	15.652	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.030	-0.026	18.117	0.368	0.368	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.915	0.963	12.497	22.277	22.277	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.001	0.011	13.266	-0.254	-0.254	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.970	0.990	15.388	13.436	13.436	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.969	0.994	16.928	17.353	17.353	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.001	0.014	12.464	0.434	0.434	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.057	-0.026	14.787	0.082	0.082	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.017	-0.007	17.857	0.526	0.526	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.012	-0.008	18.803	0.794	0.794	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.015	0.000	19.184	0.295	0.295	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.072	-0.054	20.022	0.184	0.184	0.000	0.000	0.000	0.000
226	A	227	GLN	0	0.006	0.009	23.185	0.875	0.875	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.095	-0.051	22.220	0.158	0.158	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.891	-0.949	24.345	-11.072	-11.072	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.059	-0.026	27.666	0.510	0.510	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.818	-0.903	29.781	-9.354	-9.354	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.056	-0.048	32.261	0.188	0.188	0.000	0.000	0.000	0.000
232	A	233	HIS	0	0.026	0.016	34.468	0.141	0.141	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.046	-0.034	36.553	0.369	0.369	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.829	0.916	33.611	9.108	9.108	0.000	0.000	0.000	0.000
235	A	236	ILE	-1	-0.946	-0.937	38.471	-7.405	-7.405	0.000	0.000	0.000	0.000

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