FMO DATABASE

FMODB ID: 6Z88Z

Calculation Name: 1LEH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIB4

Base Structure: X-ray

Registration Date: 2025-10-03

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	364
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5515547.681944
FMO2-HF: Nuclear repulsion	5377806.79004
FMO2-HF: Total energy	-137740.891904
FMO2-MP2: Total energy	-138140.515805

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:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-212.823	-200.228	24.11	-15.855	-20.848	-0.175

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.888

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	0.071	0.029	3.045	5.535	8.537	0.571	-1.174	-2.399	0.003
4	A	4	PHE	0	0.046	0.014	4.593	2.043	2.136	0.005	0.112	-0.210	0.000
6	A	6	TYR	0	-0.021	-0.012	2.403	0.880	1.728	1.361	-0.406	-1.802	-0.002
7	A	7	MET	0	-0.041	-0.026	4.975	1.612	1.698	-0.001	-0.005	-0.079	0.000
15	A	15	LEU	0	-0.010	0.003	5.831	-0.603	-0.532	-0.001	-0.003	-0.066	0.000
52	A	52	GLU	-1	-0.807	-0.897	1.760	-142.226	-137.422	18.400	-12.125	-11.078	-0.153
53	A	53	GLU	-1	-0.875	-0.946	3.923	-37.247	-36.927	0.005	-0.037	-0.288	0.000
55	A	55	ILE	0	-0.005	-0.005	2.960	1.890	2.020	2.193	-0.436	-1.887	-0.001
56	A	56	GLU	-1	-0.911	-0.956	2.689	-49.551	-46.715	0.669	-1.557	-1.948	-0.019
57	A	57	ASP	-1	-0.768	-0.866	3.932	-19.400	-19.357	0.005	0.023	-0.072	0.000
59	A	59	LEU	0	0.035	0.012	2.259	1.733	2.095	0.903	-0.247	-1.019	-0.003
5	A	5	LYS	1	0.901	0.950	6.127	34.292	34.292	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.889	-0.941	7.799	-18.825	-18.825	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.875	0.953	6.874	28.210	28.210	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.081	-0.058	6.992	0.489	0.489	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.905	-0.934	10.902	-15.355	-15.355	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.117	-0.076	7.293	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.740	-0.822	10.753	-14.467	-14.467	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.004	-0.011	11.959	0.556	0.556	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.013	-0.009	9.886	0.075	0.075	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.020	0.012	6.466	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.045	-0.012	12.507	1.254	1.254	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	-0.023	15.614	-0.575	-0.575	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.833	-0.894	17.527	-12.142	-12.142	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.984	-0.982	21.141	-13.292	-13.292	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.013	-0.004	22.179	0.090	0.090	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.015	-0.033	23.579	0.083	0.083	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.018	0.014	21.092	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.048	-0.004	18.292	-0.896	-0.896	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.953	0.964	14.001	17.836	17.836	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.012	0.008	13.992	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.011	-0.001	7.958	-0.628	-0.628	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.014	0.013	11.405	0.382	0.382	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.014	-0.004	8.322	-0.804	-0.804	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.005	-0.016	10.256	1.133	1.133	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.039	-0.001	10.663	-0.289	-0.289	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.772	-0.869	11.840	-13.316	-13.316	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.050	-0.057	15.548	0.360	0.360	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.015	-0.022	18.936	0.765	0.765	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.091	-0.056	21.120	0.570	0.570	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.032	-0.013	22.172	0.501	0.501	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.008	-0.001	21.016	-0.435	-0.435	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.026	0.023	16.209	0.110	0.110	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.025	-0.004	18.299	0.158	0.158	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	-0.002	16.456	-0.289	-0.289	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.017	0.030	17.418	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.017	0.009	16.124	-0.909	-0.909	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.832	0.941	12.514	19.134	19.134	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.027	0.003	15.248	-0.712	-0.712	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.008	-0.018	14.752	1.056	1.056	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.043	0.035	15.627	-0.538	-0.538	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.065	-0.061	10.083	0.290	0.290	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.028	-0.012	10.759	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.040	0.012	7.263	0.112	0.112	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.915	-0.962	6.636	-33.779	-33.779	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.000	0.009	6.780	2.739	2.739	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.002	0.004	6.970	2.070	2.070	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.872	0.948	5.842	26.429	26.429	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.022	-0.019	7.461	2.152	2.152	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.003	0.019	9.294	1.411	1.411	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.962	0.973	9.647	18.761	18.761	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.011	-0.009	11.273	1.029	1.029	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.051	-0.022	13.412	1.072	1.072	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.009	-0.001	14.130	0.845	0.845	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.070	-0.058	14.304	0.420	0.420	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.866	0.936	17.470	12.930	12.930	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.032	-0.032	18.906	0.899	0.899	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.009	0.011	20.249	0.568	0.568	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.015	0.004	21.748	0.535	0.535	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.028	-0.014	23.397	0.449	0.449	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.028	-0.010	25.340	0.318	0.318	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.043	-0.015	23.340	0.319	0.319	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.052	-0.027	24.873	-0.220	-0.220	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.014	0.000	21.493	0.216	0.216	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.051	0.045	18.590	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.002	-0.006	14.888	0.282	0.282	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.024	-0.009	12.938	-0.537	-0.537	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.773	0.891	11.286	16.222	16.222	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.031	0.019	12.362	-0.768	-0.768	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.033	-0.002	9.921	0.491	0.491	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.014	-0.005	12.618	-0.392	-0.392	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.033	-0.026	10.261	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.029	0.010	14.643	0.376	0.376	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.851	-0.947	18.043	-13.430	-13.430	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.068	-0.027	19.820	0.469	0.469	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.069	-0.052	22.511	0.631	0.631	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.056	-0.018	24.439	0.490	0.490	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.846	-0.916	20.648	-14.196	-14.196	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.759	0.880	23.157	11.908	11.908	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.011	0.002	24.599	0.432	0.432	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.835	-0.913	26.803	-9.553	-9.553	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.854	-0.946	27.286	-11.051	-11.051	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.007	0.016	20.667	-0.144	-0.144	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.005	-0.015	21.156	-0.570	-0.570	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.793	0.883	24.388	9.655	9.655	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.015	0.003	22.898	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.005	-0.009	17.745	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.039	0.015	21.420	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.868	0.925	24.053	10.452	10.452	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.012	-0.013	19.150	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.015	-0.007	19.154	-0.206	-0.206	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.055	0.045	21.171	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.034	-0.013	22.784	0.260	0.260	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.046	-0.025	16.776	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.060	-0.025	21.092	0.234	0.234	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.050	0.025	24.030	0.153	0.153	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.749	0.843	16.419	14.022	14.022	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.051	-0.026	16.468	-0.461	-0.461	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.010	0.002	19.258	0.494	0.494	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.009	-0.004	18.520	-0.321	-0.321	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.024	-0.011	20.489	0.601	0.601	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.871	-0.935	20.823	-10.970	-10.970	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.837	-0.916	17.445	-14.699	-14.699	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.044	-0.032	17.500	0.247	0.247	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.048	0.028	18.410	-0.739	-0.739	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.060	-0.043	20.094	0.322	0.322	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.010	-0.025	22.541	0.289	0.289	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.033	0.003	25.986	-0.132	-0.132	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.843	-0.909	28.432	-9.351	-9.351	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.802	-0.880	24.208	-11.542	-11.542	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.038	-0.006	21.550	-0.201	-0.201	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.893	-0.954	26.099	-9.015	-9.015	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.063	-0.027	27.354	0.132	0.132	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.001	-0.005	21.883	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	127	HIS	1	0.808	0.896	26.034	9.352	9.352	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.048	-0.014	28.873	0.397	0.397	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.846	-0.889	27.030	-9.754	-9.754	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.020	-0.020	24.370	-0.134	-0.134	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.815	-0.903	27.739	-8.864	-8.864	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.105	-0.060	23.493	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.004	-0.008	23.305	-0.550	-0.550	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.086	-0.049	24.071	0.548	0.548	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.008	-0.006	25.791	-0.309	-0.309	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.030	0.021	28.200	0.082	0.082	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.081	-0.047	30.704	0.363	0.363	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.072	0.013	33.729	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.007	0.015	36.546	0.120	0.120	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.022	0.018	28.951	0.104	0.104	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.033	0.018	34.302	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.059	-0.028	35.338	0.129	0.129	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.090	-0.065	37.508	0.112	0.112	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.014	-0.002	33.751	0.029	0.029	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.054	0.034	32.411	-0.458	-0.458	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.099	0.033	28.680	0.194	0.194	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.027	-0.003	30.832	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.004	-0.016	32.278	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.000	0.007	31.394	0.142	0.142	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.033	-0.028	27.652	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.002	0.001	30.292	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.058	-0.060	33.067	0.154	0.154	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.056	0.019	30.783	0.102	0.102	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.008	0.001	29.072	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.035	-0.047	31.539	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.863	0.935	33.913	7.510	7.510	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.023	0.007	31.560	0.064	0.064	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.017	-0.009	32.591	0.097	0.097	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.764	0.881	34.641	6.971	6.971	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.026	0.023	34.047	0.126	0.126	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.026	-0.023	32.987	0.036	0.036	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.026	0.009	34.946	0.065	0.065	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.867	0.932	38.538	7.183	7.183	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.863	-0.909	34.615	-7.757	-7.757	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.070	-0.027	37.332	0.035	0.035	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.019	-0.027	38.889	0.084	0.084	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.005	0.018	41.843	0.174	0.174	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.035	-0.026	43.123	0.142	0.142	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.823	-0.889	40.240	-6.909	-6.909	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.022	0.004	41.720	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.004	-0.033	38.954	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.944	-0.957	43.204	-5.849	-5.849	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.059	-0.028	46.877	0.028	0.028	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.038	-0.008	41.733	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.017	-0.005	43.101	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.012	-0.016	37.126	-0.162	-0.162	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.022	0.006	36.729	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.013	-0.017	34.516	-0.220	-0.220	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.005	-0.015	29.610	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.008	0.002	31.485	-0.299	-0.299	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.016	-0.029	32.652	0.126	0.126	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.048	0.028	32.340	0.136	0.136	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.001	-0.013	32.645	0.282	0.282	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.002	0.004	29.219	0.206	0.206	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.064	0.047	32.571	0.150	0.150	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.800	0.887	34.196	7.127	7.127	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.043	-0.023	35.586	0.208	0.208	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.014	0.000	33.235	0.164	0.164	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.015	-0.009	36.675	0.133	0.133	0.000	0.000	0.000	0.000
190	A	190	LYS	1	1.015	1.019	39.571	6.974	6.974	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.833	0.935	37.655	7.476	7.476	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.041	0.015	37.656	0.105	0.105	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.001	0.007	41.703	0.196	0.196	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.069	-0.049	44.474	0.158	0.158	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.769	-0.848	42.772	-6.679	-6.679	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.054	0.026	45.785	0.061	0.061	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.010	0.015	42.793	0.035	0.035	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.919	0.948	44.649	6.204	6.204	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.004	0.002	40.016	-0.184	-0.184	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.032	0.025	40.469	0.102	0.102	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.008	-0.002	38.390	-0.210	-0.210	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.048	-0.043	34.828	0.028	0.028	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.773	-0.887	34.041	-8.856	-8.856	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.005	32.094	0.154	0.154	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.028	-0.015	34.365	0.331	0.331	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.995	0.986	37.205	7.123	7.123	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.044	0.032	40.323	0.143	0.143	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.039	0.026	37.414	0.124	0.124	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.010	-0.015	38.980	0.097	0.097	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.032	-0.035	40.889	0.158	0.158	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.009	41.860	0.142	0.142	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.024	0.005	40.510	0.100	0.100	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.046	-0.019	42.669	0.080	0.080	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.037	-0.022	45.557	0.125	0.125	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.917	-0.938	44.881	-6.389	-6.389	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.849	-0.931	42.510	-6.692	-6.692	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.006	0.018	45.962	0.020	0.020	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.046	-0.014	43.034	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.890	-0.949	44.686	-6.320	-6.320	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.034	-0.024	42.251	-0.186	-0.186	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.004	0.000	39.333	0.109	0.109	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.005	0.013	39.345	-0.131	-0.131	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.035	0.000	33.798	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.005	-0.011	33.462	-0.305	-0.305	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.016	-0.006	35.124	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.028	-0.008	33.714	0.107	0.107	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.038	0.016	29.811	0.020	0.020	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.032	0.027	35.125	0.029	0.029	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.037	-0.011	38.483	0.218	0.218	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.006	-0.010	40.190	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.064	-0.016	39.444	0.083	0.083	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.767	-0.871	40.278	-6.926	-6.926	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.013	-0.010	35.315	-0.179	-0.179	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.006	0.003	29.886	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.048	0.011	32.017	-0.189	-0.189	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.003	0.015	27.614	0.083	0.083	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.070	-0.032	28.290	-0.201	-0.201	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.013	0.000	28.046	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.013	-0.007	23.463	-0.238	-0.238	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.094	0.044	21.010	0.269	0.269	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.067	-0.047	20.258	0.147	0.147	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.016	0.017	22.135	0.205	0.205	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	0.039	24.902	0.459	0.459	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.005	-0.034	24.313	-0.316	-0.316	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.763	-0.885	25.134	-11.199	-11.199	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.065	-0.017	27.789	0.260	0.260	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.012	-0.034	28.400	0.237	0.237	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.009	0.012	26.792	0.257	0.257	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.019	-0.005	30.968	0.238	0.238	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.057	-0.030	33.803	0.068	0.068	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.043	-0.010	31.089	0.192	0.192	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.896	0.941	35.571	7.133	7.133	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.024	0.022	35.502	0.126	0.126	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.893	0.947	36.216	7.523	7.523	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.007	0.008	33.992	-0.139	-0.139	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.020	-0.013	29.126	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.021	-0.002	30.230	-0.163	-0.163	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.019	0.010	29.086	0.261	0.261	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.025	-0.015	27.729	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.035	0.009	24.524	-0.239	-0.239	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.805	-0.910	19.314	-12.369	-12.369	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.037	-0.023	16.362	-0.192	-0.192	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.009	-0.015	19.669	0.135	0.135	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.036	-0.007	20.697	0.259	0.259	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.928	0.975	19.911	12.578	12.578	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.784	-0.895	18.187	-15.387	-15.387	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.058	0.029	16.981	0.700	0.700	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.763	0.863	19.830	13.497	13.497	0.000	0.000	0.000	0.000
269	A	269	HIS	0	-0.008	-0.014	22.323	0.289	0.289	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.060	0.026	23.105	0.424	0.424	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.891	0.946	21.903	12.639	12.639	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.011	0.007	26.218	0.375	0.375	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.033	0.001	26.758	0.306	0.306	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.013	0.023	28.625	0.160	0.160	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.909	-0.961	30.497	-8.745	-8.745	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.070	-0.026	32.123	0.258	0.258	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.007	0.016	33.754	0.250	0.250	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.044	-0.018	32.267	0.201	0.201	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.003	0.003	31.791	-0.277	-0.277	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.000	0.001	23.347	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.033	0.005	28.578	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.031	-0.022	23.150	-0.190	-0.190	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.778	-0.880	20.859	-12.363	-12.363	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.085	-0.073	19.082	0.434	0.434	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.003	-0.002	21.506	0.079	0.079	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.017	-0.002	24.501	0.294	0.294	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.027	-0.015	22.297	0.233	0.233	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.029	0.012	24.061	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.028	0.002	25.039	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.010	0.000	26.323	0.189	0.189	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.030	0.011	21.293	0.056	0.056	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.007	-0.001	24.418	0.137	0.137	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.005	0.011	27.387	0.467	0.467	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.061	0.033	24.130	0.250	0.250	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.045	0.034	25.363	0.035	0.035	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.772	-0.848	27.015	-7.948	-7.948	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.751	-0.864	29.504	-8.851	-8.851	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.022	0.022	25.326	0.163	0.163	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.058	-0.031	29.477	0.228	0.228	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.049	0.029	33.298	0.264	0.264	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.053	-0.024	32.431	0.234	0.234	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.027	0.006	34.882	0.222	0.222	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.956	0.995	35.061	7.735	7.735	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.013	-0.003	37.043	-0.115	-0.115	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.767	0.846	34.870	7.799	7.799	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.022	0.011	32.727	-0.126	-0.126	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.014	-0.012	33.422	-0.206	-0.206	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.968	0.985	35.486	7.070	7.070	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.793	0.896	30.737	8.478	8.478	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.002	0.011	30.211	-0.147	-0.147	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.833	-0.886	32.104	-7.447	-7.447	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.036	0.027	32.922	0.041	0.041	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.028	-0.011	28.481	-0.152	-0.152	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.065	-0.041	30.958	-0.156	-0.156	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.813	-0.920	33.493	-7.821	-7.821	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.067	-0.027	27.944	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.017	0.008	27.848	-0.193	-0.193	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.850	-0.918	30.513	-7.447	-7.447	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.859	0.903	30.143	8.736	8.736	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.009	0.009	25.689	-0.100	-0.100	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.052	0.013	29.042	-0.117	-0.117	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.022	0.003	32.059	0.137	0.137	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.008	-0.015	26.856	0.060	0.060	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.064	-0.037	29.193	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.814	0.873	30.088	7.957	7.957	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.690	0.801	27.646	9.482	9.482	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.781	-0.849	27.805	-9.644	-9.644	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.016	0.022	29.786	-0.153	-0.153	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.051	-0.015	25.751	-0.220	-0.220	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.032	0.022	25.010	0.177	0.177	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.034	0.013	25.659	-0.207	-0.207	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.001	-0.015	19.712	-0.144	-0.144	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.001	0.005	21.290	-0.341	-0.341	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.004	0.004	22.451	-0.078	-0.078	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.009	-0.003	22.238	0.164	0.164	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.838	-0.896	17.102	-13.834	-13.834	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.930	0.948	20.286	11.040	11.040	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.013	0.003	22.924	0.338	0.338	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.012	0.001	20.077	0.224	0.224	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.826	-0.883	17.768	-13.342	-13.342	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.827	-0.896	21.260	-9.425	-9.425	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.779	0.894	24.563	10.373	10.373	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.073	0.033	18.773	0.336	0.336	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.012	0.006	23.069	0.252	0.252	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.813	0.899	24.648	9.459	9.459	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.003	-0.002	26.401	0.296	0.296	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.050	0.026	24.592	0.225	0.225	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.888	0.946	26.682	10.039	10.039	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.006	0.008	29.696	0.228	0.228	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.878	0.952	28.169	9.470	9.470	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.006	-0.006	30.458	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	352	GLN	0	-0.048	-0.023	31.430	-0.087	-0.087	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.005	-0.005	34.156	-0.085	-0.085	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.005	-0.011	34.936	0.210	0.210	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.008	-0.004	35.119	-0.213	-0.213	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.909	-0.949	36.183	-7.418	-7.418	0.000	0.000	0.000	0.000
357	A	357	GLN	0	0.002	0.014	29.919	-0.158	-0.158	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.960	0.983	33.062	7.599	7.599	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.013	-0.011	28.133	-0.235	-0.235	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.003	-0.013	25.879	0.254	0.254	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.043	0.029	25.406	0.062	0.062	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.152	-0.087	29.239	0.301	0.301	0.000	0.000	0.000	0.000
363	A	363	GLY	0	-0.004	-0.007	32.376	0.223	0.223	0.000	0.000	0.000	0.000
364	A	364	ARG	0	0.065	0.079	28.827	-0.055	-0.055	0.000	0.000	0.000	0.000

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