FMO DATABASE

FMODB ID: Z7M2N

Calculation Name: 2HTM-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HTM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKG7

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2912426.009357
FMO2-HF: Nuclear repulsion	2822899.223354
FMO2-HF: Total energy	-89526.786003
FMO2-MP2: Total energy	-89789.651719

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.
-25.173	-21.819	0.472	-0.458	-3.366	-0.012

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 : 0.862 / q_NPA : 0.952

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	THR	0	-0.041	-0.029	2.540	-4.226	-1.379	0.476	-0.404	-2.919	-0.012
4	A	4	TRP	0	-0.014	-0.017	4.515	4.023	4.112	-0.001	-0.021	-0.067	0.000
10	A	10	GLU	-1	-0.849	-0.912	4.930	-52.002	-51.977	-0.001	-0.002	-0.022	0.000
12	A	12	LYS	1	0.797	0.863	4.425	32.631	32.778	-0.001	-0.013	-0.132	0.000
13	A	13	SER	0	0.007	0.015	5.826	-0.648	-0.550	-0.001	-0.001	-0.095	0.000
232	A	232	LYS	1	0.909	0.945	3.893	29.096	29.244	0.000	-0.017	-0.131	0.000
5	A	5	LYS	1	0.873	0.924	8.079	26.595	26.595	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.058	0.058	10.708	1.488	1.488	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.061	0.026	14.250	0.973	0.973	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.047	-0.026	13.618	-1.632	-1.632	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.020	0.013	12.424	-1.505	-1.505	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.025	0.007	8.676	0.297	0.297	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.811	0.894	6.379	33.586	33.586	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	0.004	9.864	1.542	1.542	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.021	-0.001	12.728	-0.352	-0.352	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.069	0.032	15.672	0.590	0.590	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.008	0.001	18.942	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.014	-0.017	22.657	0.326	0.326	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.070	-0.039	25.366	0.437	0.437	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.892	0.920	27.100	9.837	9.837	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.003	0.008	21.829	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.922	-0.949	28.606	-8.737	-8.737	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.840	-0.909	30.278	-9.474	-9.474	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.001	-0.026	28.193	-0.321	-0.321	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.041	-0.004	27.135	-0.385	-0.385	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.101	0.037	26.030	-0.535	-0.535	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.051	-0.010	23.955	-0.400	-0.400	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.953	0.975	22.656	10.954	10.954	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.951	-0.970	21.291	-11.674	-11.674	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.005	0.002	20.185	-0.606	-0.606	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.007	-0.009	17.887	-0.796	-0.796	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.020	-0.008	16.618	-1.052	-1.052	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.017	-0.002	15.701	-0.974	-0.974	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.013	-0.016	14.335	-0.688	-0.688	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.894	0.946	9.947	20.270	20.270	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.002	0.015	11.734	-1.608	-1.608	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.734	-0.867	9.205	-29.197	-29.197	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.041	-0.013	13.422	0.666	0.666	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.045	0.027	16.286	0.104	0.104	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.038	-0.023	19.822	0.498	0.498	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.007	0.015	22.597	0.397	0.397	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.009	-0.019	26.040	0.064	0.064	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.007	0.008	29.455	0.132	0.132	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.942	0.958	32.134	8.859	8.859	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.943	0.966	35.484	7.379	7.379	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.084	0.040	38.393	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.856	-0.932	39.819	-7.351	-7.351	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.109	-0.049	39.862	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.769	0.887	30.592	9.658	9.658	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.085	0.044	36.874	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.018	32.107	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.041	0.014	33.398	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.043	0.012	28.859	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.021	0.004	30.942	-0.275	-0.275	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.083	0.043	31.071	-0.210	-0.210	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.036	27.887	-0.189	-0.189	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.018	26.519	-0.399	-0.399	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.905	-0.938	25.913	-10.156	-10.156	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.056	-0.025	26.225	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.061	-0.043	22.278	-0.360	-0.360	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.922	-0.944	21.911	-13.017	-13.017	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.028	-0.017	18.768	-0.146	-0.146	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.058	-0.018	16.462	-1.185	-1.185	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.873	0.922	15.403	18.732	18.732	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.044	0.023	18.211	0.134	0.134	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.006	19.028	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.026	0.017	21.631	0.440	0.440	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.018	0.020	24.923	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.018	-0.011	26.981	0.231	0.231	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.014	0.018	29.992	0.306	0.306	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.022	-0.018	31.576	0.160	0.160	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.048	-0.012	33.818	0.310	0.310	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.834	0.900	35.371	7.649	7.649	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.004	-0.009	37.531	0.028	0.028	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.049	-0.001	34.921	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.886	-0.912	35.558	-7.785	-7.785	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.796	-0.874	37.275	-8.088	-8.088	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.047	0.022	31.999	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.019	0.011	32.425	-0.218	-0.218	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.782	0.880	33.679	7.831	7.831	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.014	-0.016	32.393	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.051	0.027	29.058	-0.203	-0.203	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.773	0.854	29.690	8.700	8.700	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.008	-0.007	31.726	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.046	0.011	28.795	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.878	0.949	26.804	10.931	10.931	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.027	-0.016	27.901	-0.166	-0.166	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.048	-0.022	29.946	0.122	0.122	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.050	-0.036	24.409	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.008	0.012	25.012	-0.287	-0.287	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.882	-0.926	19.511	-16.469	-16.469	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.807	0.868	20.384	14.332	14.332	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.049	-0.031	14.935	-0.218	-0.218	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.017	-0.006	21.722	0.444	0.444	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.859	0.951	22.694	12.049	12.049	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.042	-0.006	24.147	0.537	0.537	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.821	-0.918	26.995	-11.320	-11.320	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.001	0.010	29.378	0.262	0.262	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.005	0.006	30.848	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.003	0.005	34.961	0.157	0.157	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.822	-0.892	38.105	-7.487	-7.487	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.040	-0.044	36.446	-0.207	-0.207	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.052	-0.028	36.542	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.012	-0.016	34.911	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.017	-0.006	31.399	-0.314	-0.314	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.043	0.031	31.593	-0.369	-0.369	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.008	0.003	29.601	0.261	0.261	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.828	-0.907	32.840	-8.490	-8.490	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.019	0.002	33.177	-0.262	-0.262	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.016	0.010	33.483	-0.221	-0.221	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.801	-0.892	35.560	-8.371	-8.371	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.002	-0.015	29.367	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.001	-0.001	30.455	-0.261	-0.261	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.856	0.902	31.775	8.277	8.277	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.030	-0.008	31.746	0.043	0.043	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.008	-0.006	27.494	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.931	-0.960	28.680	-9.522	-9.522	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.970	0.981	30.778	8.559	8.559	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.029	-0.012	27.934	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.006	0.000	25.122	-0.227	-0.227	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.944	-0.963	27.615	-9.195	-9.195	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.823	-0.878	30.652	-9.331	-9.331	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.813	-0.863	25.431	-12.665	-12.665	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.035	-0.030	24.882	-0.317	-0.317	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.053	-0.029	18.102	-0.281	-0.281	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.027	0.008	21.813	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.015	0.000	17.682	-0.624	-0.624	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.014	-0.003	21.933	0.419	0.419	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.016	-0.033	24.450	-0.296	-0.296	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.053	-0.028	25.416	0.350	0.350	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.081	0.037	27.064	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.008	0.000	26.637	-0.265	-0.265	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.847	-0.926	27.614	-9.939	-9.939	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.059	0.012	25.101	-0.240	-0.240	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.010	-0.003	28.035	-0.222	-0.222	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.005	-0.009	29.467	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.009	0.011	24.551	-0.173	-0.173	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.860	0.901	25.140	12.081	12.081	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.901	0.954	27.026	9.459	9.459	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.028	0.009	25.539	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.005	-0.011	23.058	-0.267	-0.267	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.045	-0.021	24.103	-0.187	-0.187	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.021	-0.003	26.942	0.220	0.220	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.000	0.016	23.173	0.068	0.068	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.058	-0.027	21.629	-0.195	-0.195	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.003	-0.007	17.723	-0.558	-0.558	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.067	-0.044	16.925	-1.508	-1.508	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.005	0.003	18.799	1.039	1.039	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.022	-0.007	20.104	-0.939	-0.939	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.032	0.010	21.027	0.651	0.651	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.019	0.008	22.645	-0.302	-0.302	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.034	0.015	22.150	0.090	0.090	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.048	-0.017	24.226	0.405	0.405	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.052	0.026	27.628	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.036	0.025	26.990	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.078	-0.041	27.160	0.240	0.240	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	-0.002	28.305	0.072	0.072	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.034	0.020	26.168	0.175	0.175	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.035	-0.031	26.891	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.026	0.010	23.808	0.085	0.085	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.006	0.011	20.579	0.141	0.141	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.909	0.945	23.785	9.721	9.721	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.007	-0.014	25.582	0.378	0.378	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.809	0.879	22.204	12.058	12.058	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.017	0.002	24.471	-0.310	-0.310	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.004	0.004	26.872	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.020	0.008	21.151	-0.303	-0.303	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.809	-0.895	21.609	-12.358	-12.358	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.071	-0.033	23.112	-0.202	-0.202	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.017	0.000	21.046	-0.174	-0.174	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.008	0.015	18.955	-0.669	-0.669	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.880	0.949	19.522	11.118	11.118	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.835	-0.905	21.861	-12.878	-12.878	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.928	0.989	14.911	18.180	18.180	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.003	-0.004	17.556	-0.518	-0.518	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.091	-0.041	18.611	0.371	0.371	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.026	-0.009	19.738	0.818	0.818	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.001	0.015	17.157	-0.884	-0.884	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.008	-0.011	13.361	0.400	0.400	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.009	0.001	15.690	1.168	1.168	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.012	-0.015	15.151	-0.825	-0.825	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.002	0.010	17.096	0.878	0.878	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.787	-0.916	18.680	-13.331	-13.331	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.015	-0.005	21.297	0.392	0.392	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.029	0.022	24.515	0.053	0.053	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.021	-0.012	18.282	0.316	0.316	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.007	0.002	22.376	0.116	0.116	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.010	-0.011	21.563	0.173	0.173	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.034	0.018	16.486	-0.261	-0.261	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.017	0.003	16.578	-0.643	-0.643	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.064	0.042	18.176	-0.365	-0.365	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.025	0.010	14.690	-0.181	-0.181	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.007	0.009	13.414	-0.811	-0.811	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.800	-0.896	14.445	-12.946	-12.946	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.013	-0.021	15.228	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.060	-0.016	10.764	-1.220	-1.220	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.918	-0.961	12.395	-16.660	-16.660	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.067	-0.030	14.333	0.166	0.166	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.010	-0.026	12.739	0.149	0.149	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.073	-0.031	13.784	-0.658	-0.658	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.867	-0.928	11.824	-24.746	-24.746	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.015	-0.012	10.991	-1.965	-1.965	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.007	13.001	1.305	1.305	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.024	-0.010	15.372	-0.569	-0.569	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.007	-0.002	17.091	0.788	0.788	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.009	-0.017	19.612	0.213	0.213	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.051	0.017	22.957	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.004	0.023	21.998	0.203	0.203	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.021	-0.002	18.089	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.005	22.649	0.217	0.217	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.872	-0.953	25.838	-9.191	-9.191	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.070	-0.020	24.692	0.243	0.243	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.005	-0.021	26.691	0.131	0.131	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.852	-0.915	24.429	-10.759	-10.759	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.022	0.015	23.590	-0.471	-0.471	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.025	0.003	21.075	-0.646	-0.646	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.046	0.022	19.652	-0.685	-0.685	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.032	-0.007	19.354	-0.632	-0.632	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.006	-0.009	17.768	-0.516	-0.516	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.876	-0.930	14.665	-16.260	-16.260	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.012	-0.005	14.452	-0.764	-0.764	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.017	-0.020	15.111	-0.509	-0.509	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.764	0.883	9.566	18.824	18.824	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.015	-0.006	10.262	-1.440	-1.440	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.001	0.002	10.870	-0.644	-0.644	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.010	0.004	8.863	-0.391	-0.391	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.883	-0.937	5.957	-25.247	-25.247	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.047	-0.019	6.925	-1.546	-1.546	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.069	0.030	9.724	-0.304	-0.304	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.836	0.899	6.276	30.217	30.217	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.016	0.017	7.651	0.319	0.319	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.012	0.021	10.252	0.870	0.870	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.071	-0.045	5.556	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.049	-0.015	9.351	-0.314	-0.314	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.013	0.010	11.213	0.911	0.911	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.033	-0.014	14.322	0.708	0.708	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.040	-0.011	16.794	0.369	0.369	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.928	0.953	20.236	11.657	11.657	0.000	0.000	0.000	0.000
241	A	241	PRO	-1	-0.919	-0.948	23.125	-10.269	-10.269	0.000	0.000	0.000	0.000

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