FMO DATABASE

FMODB ID: 3M24L

Calculation Name: 6IDN-A-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: NAG | BMA | MAN | FUC | XYP | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6IDN

Chain ID: A

ChEMBL ID:

UniProt ID: A0A493

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3774292.285992
FMO2-HF: Nuclear repulsion	3668940.350298
FMO2-HF: Total energy	-105351.935694
FMO2-MP2: Total energy	-105660.411949

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:GLY)

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

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.
-475.944	-473.299	18.399	-11.615	-9.428	-0.128

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.875

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	ILE	0	-0.001	-0.009	3.826	1.305	2.069	-0.006	-0.290	-0.467	0.000
242	A	245	LYS	1	0.881	0.960	4.106	51.218	51.295	-0.001	-0.008	-0.067	0.000
247	A	250	TYR	0	-0.077	-0.069	3.263	2.679	3.299	0.040	-0.249	-0.411	-0.002
248	A	251	GLY	0	0.088	0.052	4.092	-5.683	-5.454	0.000	-0.046	-0.183	0.000
249	A	252	GLY	0	-0.062	-0.034	2.564	-23.034	-20.736	2.324	-2.628	-1.995	-0.024
250	A	253	VAL	0	-0.021	0.008	3.302	10.028	9.966	0.037	0.108	-0.083	-0.001
269	A	272	VAL	-1	-0.841	-0.874	1.789	-129.510	-130.791	16.005	-8.502	-6.222	-0.101
4	A	4	ALA	0	0.004	0.014	6.686	3.276	3.276	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.053	-0.013	9.685	0.780	0.780	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.029	-0.025	13.059	0.650	0.650	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.013	-0.018	16.589	0.507	0.507	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.013	0.004	19.444	0.222	0.222	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.070	-0.055	22.648	1.062	1.062	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.839	-0.917	24.179	-11.227	-11.227	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.060	-0.028	25.334	-0.253	-0.253	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.039	-0.026	27.278	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.779	-0.863	21.216	-14.511	-14.511	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.054	0.043	21.903	-0.734	-0.734	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.077	-0.075	23.790	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.021	0.026	18.856	-0.548	-0.548	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.873	0.935	19.818	12.599	12.599	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.855	-0.905	20.279	-13.524	-13.524	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.008	-0.005	16.519	-0.581	-0.581	0.000	0.000	0.000	0.000
20	A	20	CYS	0	0.014	0.016	15.766	-1.587	-1.587	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.847	-0.901	15.911	-17.022	-17.022	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.018	-0.013	14.695	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.921	-0.944	12.932	-21.194	-21.194	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.760	-0.879	10.321	-28.794	-28.794	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.083	-0.079	9.251	-3.029	-3.029	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.785	-0.891	6.572	-45.227	-45.227	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.042	-0.015	8.607	2.482	2.482	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.011	-0.009	11.293	0.291	0.291	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.000	0.001	13.514	0.616	0.616	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.001	-0.014	16.471	0.631	0.631	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.065	0.043	20.159	0.299	0.299	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.013	-0.004	20.692	0.430	0.430	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.070	-0.025	24.523	0.612	0.612	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.043	0.036	26.970	0.035	0.035	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.048	-0.033	29.047	0.497	0.497	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.056	0.017	26.879	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.096	0.053	32.000	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.782	0.875	33.663	9.172	9.172	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.059	-0.025	37.167	0.259	0.259	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.072	-0.031	35.450	0.138	0.138	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.026	-0.017	36.442	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.017	-0.013	31.396	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.040	-0.014	32.083	0.173	0.173	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.001	0.008	25.702	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.019	-0.018	28.119	0.331	0.331	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.056	0.029	24.622	-0.353	-0.353	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.012	-0.016	26.733	0.143	0.143	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.867	0.928	29.012	10.023	10.023	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.834	0.939	24.336	12.910	12.910	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.010	0.002	29.111	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.021	0.012	31.206	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.057	0.011	29.903	0.222	0.222	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.023	0.026	32.582	0.170	0.170	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.060	-0.036	35.944	0.205	0.205	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.018	-0.016	35.028	0.100	0.100	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.027	-0.011	34.746	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.883	0.931	29.483	9.040	9.040	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.027	-0.005	28.017	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.053	0.026	24.650	-0.200	-0.200	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.043	0.045	25.083	-0.501	-0.501	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.035	-0.032	25.454	-0.269	-0.269	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.904	-0.953	22.954	-13.065	-13.065	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.060	0.022	20.723	-0.698	-0.698	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.025	-0.026	20.359	-0.789	-0.789	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.075	-0.064	20.571	0.062	0.062	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.874	0.931	16.653	14.488	14.488	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.157	-0.088	17.500	-0.315	-0.315	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.761	0.868	15.398	19.324	19.324	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.026	-0.009	13.445	-1.436	-1.436	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.045	-0.005	12.283	-1.187	-1.187	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.894	0.963	8.998	32.318	32.318	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.025	-0.023	13.888	-0.220	-0.220	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.014	0.015	12.722	0.966	0.966	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.054	-0.020	17.715	0.360	0.360	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.025	-0.033	19.012	0.129	0.129	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.058	-0.047	20.719	0.889	0.889	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.013	-0.006	22.999	-0.309	-0.309	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.069	0.038	23.268	0.219	0.219	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.011	0.014	24.190	0.542	0.542	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.145	-0.098	26.437	0.636	0.636	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.014	0.003	29.585	-0.144	-0.144	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.050	-0.015	31.415	0.298	0.298	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.027	-0.004	26.704	0.112	0.112	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.044	0.022	30.904	0.120	0.120	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.021	0.021	28.405	0.270	0.270	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.057	-0.058	32.725	0.211	0.211	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.005	-0.005	35.271	0.204	0.204	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.988	0.989	31.424	9.351	9.351	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.884	-0.933	33.721	-8.424	-8.424	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.797	-0.862	35.001	-9.076	-9.076	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.041	0.026	30.041	-0.180	-0.180	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.024	0.006	30.324	-0.321	-0.321	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.069	-0.044	31.943	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.005	-0.001	28.236	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.047	0.025	27.564	-0.263	-0.263	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.030	-0.019	28.372	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.010	-0.009	29.454	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.053	0.026	24.774	0.023	0.023	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.068	0.021	24.278	-0.334	-0.334	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.029	-0.022	27.743	-0.211	-0.211	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.086	-0.037	29.704	0.381	0.381	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.031	0.012	24.563	0.075	0.075	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.017	0.045	21.702	-0.284	-0.284	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.061	0.029	24.780	0.220	0.220	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.013	0.007	26.710	0.398	0.398	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.008	-0.014	30.105	0.067	0.067	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.028	-0.038	33.110	0.155	0.155	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.951	-0.977	35.231	-7.768	-7.768	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.053	-0.026	35.869	0.050	0.050	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.867	0.945	26.380	11.240	11.240	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.022	-0.007	29.723	0.075	0.075	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.017	0.001	24.774	0.134	0.134	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.012	0.000	28.279	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.892	-0.954	28.949	-10.065	-10.065	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.901	-0.908	23.221	-13.450	-13.450	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.048	-0.021	22.423	0.154	0.154	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.015	-0.011	20.391	-0.457	-0.457	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.785	-0.899	16.349	-17.433	-17.433	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.032	0.005	17.252	-0.277	-0.277	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.090	-0.043	18.291	0.660	0.660	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.699	-0.814	16.505	-18.356	-18.356	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.040	-0.031	18.230	1.268	1.268	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.809	-0.910	19.244	-15.872	-15.872	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.053	-0.027	20.555	0.707	0.707	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.804	-0.907	22.941	-13.171	-13.171	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.957	-0.969	25.214	-10.126	-10.126	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.011	0.015	28.782	-0.106	-0.106	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.086	-0.050	31.265	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	131	ASN	0	0.025	0.011	28.408	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.867	-0.926	28.755	-9.558	-9.558	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.056	-0.044	30.490	0.078	0.078	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.077	0.021	24.977	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.780	-0.871	25.120	-11.104	-11.104	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.086	-0.060	26.030	0.014	0.014	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.048	-0.024	25.218	0.109	0.109	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.038	0.033	22.065	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.868	-0.946	23.777	-10.895	-10.895	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.048	-0.037	26.068	0.055	0.055	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.003	0.002	22.715	0.209	0.209	0.000	0.000	0.000	0.000
140	A	142	TRP	0	0.044	0.040	20.645	0.520	0.520	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.052	-0.031	23.632	0.221	0.221	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.074	-0.037	26.880	0.257	0.257	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.069	0.041	23.522	0.180	0.180	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.040	0.025	24.554	0.105	0.105	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.838	0.908	25.765	9.878	9.878	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.035	-0.003	27.137	0.540	0.540	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.062	-0.014	25.929	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.060	-0.041	23.114	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.018	-0.010	17.330	0.564	0.564	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.016	-0.014	19.625	0.318	0.318	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.018	0.006	13.841	0.145	0.145	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.068	-0.029	16.215	0.858	0.858	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.037	0.021	13.933	-0.911	-0.911	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.001	-0.011	15.063	1.418	1.418	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.004	0.006	15.103	-1.347	-1.347	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.003	0.014	15.848	0.916	0.916	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.046	0.020	17.496	-0.771	-0.771	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.009	-0.005	17.354	0.436	0.436	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.851	-0.897	18.751	-11.507	-11.507	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.024	0.041	20.163	0.189	0.189	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.108	-0.058	22.624	0.511	0.511	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.729	-0.882	21.302	-13.107	-13.107	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.101	-0.064	23.363	0.235	0.235	0.000	0.000	0.000	0.000
164	A	166	TYR	0	-0.001	-0.012	24.424	0.519	0.519	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.012	0.007	19.580	0.186	0.186	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.907	0.976	22.088	10.910	10.910	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.915	-0.968	23.648	-10.599	-10.599	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.012	0.004	22.112	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.064	0.041	17.823	-0.088	-0.088	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.032	-0.012	20.210	-0.430	-0.430	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.063	-0.043	21.899	0.161	0.161	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.056	-0.026	19.393	0.206	0.206	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.069	-0.032	19.211	-0.222	-0.222	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.004	0.001	15.841	0.266	0.266	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.787	-0.875	12.592	-19.575	-19.575	0.000	0.000	0.000	0.000
176	A	178	TYR	0	0.005	-0.002	7.510	0.486	0.486	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.008	-0.014	11.222	2.300	2.300	0.000	0.000	0.000	0.000
178	A	180	TRP	0	-0.017	-0.006	9.763	-2.223	-2.223	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.007	0.011	11.876	1.606	1.606	0.000	0.000	0.000	0.000
180	A	182	GLN	0	-0.006	-0.004	13.543	-0.707	-0.707	0.000	0.000	0.000	0.000
181	A	183	PHE	0	-0.023	-0.030	13.239	1.466	1.466	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.020	-0.012	15.268	-0.132	-0.132	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.028	-0.010	19.244	0.584	0.584	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.025	-0.011	22.148	0.902	0.902	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.017	-0.020	22.775	-0.307	-0.307	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.805	0.899	24.951	11.145	11.145	0.000	0.000	0.000	0.000
187	A	190	HIS	0	0.043	0.053	18.490	-0.984	-0.984	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.030	-0.030	16.856	0.780	0.780	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.017	-0.017	19.270	0.504	0.504	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.053	-0.021	23.011	0.333	0.333	0.000	0.000	0.000	0.000
191	A	194	ASN	0	0.012	0.012	21.219	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.107	0.054	16.542	0.127	0.127	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.055	-0.028	18.220	-0.425	-0.425	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.063	-0.042	20.246	-0.100	-0.100	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.048	0.045	13.205	0.133	0.133	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.027	0.005	13.819	-0.535	-0.535	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.043	-0.025	16.529	-0.191	-0.191	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.003	0.008	18.276	-0.259	-0.259	0.000	0.000	0.000	0.000
199	A	202	TRP	0	0.001	-0.026	8.373	0.409	0.409	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.003	-0.011	15.064	-1.108	-1.108	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.098	-0.030	16.724	0.191	0.191	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.898	-0.939	19.187	-13.343	-13.343	0.000	0.000	0.000	0.000
203	A	206	TRP	0	-0.021	-0.027	15.012	0.124	0.124	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.011	-0.011	14.865	-0.345	-0.345	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.122	-0.072	15.863	0.318	0.318	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.051	-0.015	14.439	0.914	0.914	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.032	-0.018	16.443	-0.489	-0.489	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.044	-0.040	11.720	0.175	0.175	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.944	-0.966	11.048	-20.846	-20.846	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.906	-0.952	6.229	-40.779	-40.779	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.022	-0.007	8.504	1.695	1.695	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.010	-0.029	6.125	-4.730	-4.730	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.016	-0.012	7.496	3.933	3.933	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.024	0.013	9.407	-1.532	-1.532	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.029	-0.018	10.891	1.588	1.588	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.018	-0.013	13.656	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.019	0.012	15.111	-0.567	-0.567	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.047	0.021	16.058	0.213	0.213	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.037	-0.022	19.491	0.214	0.214	0.000	0.000	0.000	0.000
220	A	223	GLN	0	-0.034	-0.028	22.095	-0.116	-0.116	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.010	0.029	19.500	0.417	0.417	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.003	-0.004	20.283	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.011	-0.007	22.253	0.155	0.155	0.000	0.000	0.000	0.000
224	A	227	GLY	0	-0.014	0.004	24.944	0.422	0.422	0.000	0.000	0.000	0.000
225	A	228	GLY	0	-0.058	-0.038	23.187	0.208	0.208	0.000	0.000	0.000	0.000
226	A	229	GLY	0	0.051	0.012	19.362	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.018	-0.006	17.102	-0.582	-0.582	0.000	0.000	0.000	0.000
228	A	231	ILE	0	-0.004	0.002	13.870	0.680	0.680	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.807	-0.886	16.310	-17.984	-17.984	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.024	0.008	14.144	-0.939	-0.939	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.888	-0.950	13.830	-19.971	-19.971	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.922	-0.947	15.793	-16.377	-16.377	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.061	-0.033	9.984	-0.500	-0.500	0.000	0.000	0.000	0.000
234	A	237	ILE	0	0.009	0.003	10.228	-1.613	-1.613	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.098	-0.058	12.033	-0.205	-0.205	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.890	-0.939	14.975	-16.172	-16.172	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.032	-0.025	10.676	0.414	0.414	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.038	0.023	6.150	0.050	0.050	0.000	0.000	0.000	0.000
239	A	242	PRO	0	-0.036	-0.022	8.572	-2.358	-2.358	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.063	-0.025	10.621	0.531	0.531	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.009	0.006	7.530	0.521	0.521	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.074	-0.020	7.776	0.114	0.114	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.055	-0.026	9.930	3.059	3.059	0.000	0.000	0.000	0.000
245	A	248	TYR	0	-0.080	-0.046	9.324	-2.481	-2.481	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.820	-0.903	8.875	-26.094	-26.094	0.000	0.000	0.000	0.000
251	A	254	MET	0	-0.025	0.008	6.429	-0.112	-0.112	0.000	0.000	0.000	0.000
252	A	255	LEU	0	0.006	0.005	9.732	1.432	1.432	0.000	0.000	0.000	0.000
253	A	256	TRP	0	0.038	0.017	12.562	0.803	0.803	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.003	-0.021	16.271	0.368	0.368	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.940	0.969	16.867	16.799	16.799	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.078	-0.053	18.121	0.353	0.353	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.037	-0.018	19.354	0.858	0.858	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.753	-0.827	14.488	-22.465	-22.465	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.965	-0.967	17.514	-14.490	-14.490	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.888	-0.953	16.884	-16.720	-16.720	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.021	-0.016	12.390	-1.310	-1.310	0.000	0.000	0.000	0.000
262	A	265	SER	0	0.000	-0.050	10.921	-1.510	-1.510	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.028	-0.036	10.344	-1.915	-1.915	0.000	0.000	0.000	0.000
264	A	267	LYS	1	0.734	0.873	12.182	17.587	17.587	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.038	0.020	8.489	-0.484	-0.484	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.811	0.932	6.095	39.058	39.058	0.000	0.000	0.000	0.000
267	A	270	PRO	0	-0.088	-0.049	5.286	-7.186	-7.186	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.897	-0.950	6.428	-33.843	-33.843	0.000	0.000	0.000	0.000

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