FMO DATABASE

FMODB ID: 2MM5R

Calculation Name: 2PTH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PTH

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7D1

Base Structure: X-ray

Registration Date: 2025-10-05

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2098929.575438
FMO2-HF: Nuclear repulsion	2026341.109829
FMO2-HF: Total energy	-72588.465609
FMO2-MP2: Total energy	-72803.299782

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:THR)

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

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.
-44.984	-37.474	0.674	-3.145	-5.04	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.922

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	LYS	1	0.887	0.926	2.834	49.511	52.499	0.371	-1.410	-1.949	-0.007
4	A	4	LEU	0	-0.035	-0.010	4.529	5.551	5.668	-0.001	-0.014	-0.102	0.000
56	A	56	GLU	-1	-0.921	-0.955	2.566	-51.580	-49.902	0.144	-0.762	-1.061	-0.006
87	A	87	GLU	-1	-0.837	-0.904	2.821	-72.614	-71.047	0.073	-0.643	-0.997	-0.004
88	A	88	ILE	0	-0.015	-0.008	4.949	2.850	2.893	-0.001	-0.012	-0.030	0.000
175	A	175	TRP	0	-0.036	-0.020	4.033	0.567	0.730	-0.001	-0.018	-0.144	0.000
176	A	176	PHE	0	-0.052	-0.035	3.052	-3.866	-2.912	0.089	-0.286	-0.757	0.001
5	A	5	ILE	0	0.026	0.021	8.160	-1.311	-1.311	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.022	-0.021	10.616	1.698	1.698	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.041	0.016	14.046	-0.207	-0.207	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.071	-0.046	17.396	0.667	0.667	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.017	0.001	20.351	0.259	0.259	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.025	0.003	23.822	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.041	0.028	26.511	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.053	0.023	27.574	0.382	0.382	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	-0.023	30.160	-0.135	-0.135	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.913	-0.927	32.388	-8.872	-8.872	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.008	-0.031	29.406	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.006	0.028	28.178	-0.283	-0.283	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.022	-0.009	28.300	-0.279	-0.279	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.055	-0.038	29.717	0.125	0.125	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.886	0.924	27.799	9.399	9.399	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.086	-0.075	25.990	-0.352	-0.352	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.016	0.004	24.532	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.032	0.017	23.017	-0.380	-0.380	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.005	19.163	-0.540	-0.540	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.023	-0.011	18.720	-0.875	-0.875	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.036	0.021	20.010	-0.400	-0.400	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.006	-0.005	12.805	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.017	-0.008	14.916	-0.631	-0.631	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.878	-0.944	16.950	-13.914	-13.914	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.034	-0.012	18.838	0.220	0.220	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.021	-0.010	12.599	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.015	0.003	16.215	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.897	-0.938	17.955	-12.312	-12.312	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.842	0.902	18.050	14.635	14.635	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.007	-0.002	13.072	0.231	0.231	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.790	0.884	17.369	12.597	12.597	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.029	0.027	16.909	0.336	0.336	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.019	-0.011	18.424	-0.516	-0.516	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.007	0.015	16.998	-0.398	-0.398	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.893	0.936	20.088	14.249	14.249	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.882	-0.912	20.909	-12.374	-12.374	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.865	-0.908	18.619	-14.842	-14.842	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.045	0.013	22.002	-0.336	-0.336	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.852	0.941	19.526	14.727	14.727	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.000	-0.016	17.135	-0.547	-0.547	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.004	-0.010	19.693	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.121	0.055	20.332	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.009	0.006	20.238	0.179	0.179	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.036	-0.041	15.978	-0.766	-0.766	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.010	-0.009	15.114	0.676	0.676	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.756	0.835	10.909	20.802	20.802	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.021	0.016	10.624	1.463	1.463	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.003	0.014	9.625	-1.368	-1.368	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.004	-0.006	7.796	1.847	1.847	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.037	0.010	6.912	-2.875	-2.875	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.028	-0.004	8.013	-0.237	-0.237	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.832	-0.882	5.714	-22.406	-22.406	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.014	-0.002	5.354	-3.936	-3.936	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.911	0.957	7.438	27.324	27.324	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.020	0.012	10.026	-1.345	-1.345	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.016	-0.019	12.858	0.727	0.727	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.042	0.028	15.350	-0.345	-0.345	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.049	-0.021	18.184	0.537	0.537	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.004	-0.032	20.849	0.203	0.203	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.096	-0.057	22.821	0.355	0.355	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.054	0.023	25.331	0.341	0.341	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.065	0.068	23.605	-0.710	-0.710	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.035	-0.029	24.137	-0.817	-0.817	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.011	0.004	25.237	0.082	0.082	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.013	-0.006	20.081	-0.284	-0.284	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.000	0.000	19.164	-0.841	-0.841	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.874	0.947	19.408	11.502	11.502	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.012	0.016	19.005	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.017	0.004	13.757	-0.656	-0.656	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.035	0.022	14.825	-1.243	-1.243	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.005	0.016	16.451	-0.471	-0.471	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.009	-0.005	12.485	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.007	0.001	11.501	-0.890	-0.890	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.017	-0.017	12.367	-0.909	-0.909	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.027	-0.024	14.922	0.329	0.329	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.022	-0.024	10.260	0.540	0.540	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.909	0.966	10.097	20.016	20.016	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.023	0.001	6.533	-2.281	-2.281	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.030	0.019	6.475	6.648	6.648	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.026	-0.008	7.671	-2.725	-2.725	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.876	-0.934	5.963	-44.170	-44.170	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.004	8.192	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.024	-0.018	9.919	1.713	1.713	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.011	0.019	13.772	0.514	0.514	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.052	-0.052	15.839	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.712	-0.818	19.295	-13.081	-13.081	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.818	-0.896	21.355	-14.180	-14.180	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.021	0.013	23.404	0.435	0.435	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.950	-0.979	24.718	-11.424	-11.424	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.058	-0.032	20.681	-0.202	-0.202	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.012	0.014	25.223	0.104	0.104	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.034	0.006	25.909	-0.420	-0.420	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.004	0.013	25.625	0.325	0.325	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.020	-0.012	22.190	-0.299	-0.299	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.040	0.014	18.213	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.888	0.944	16.966	14.828	14.828	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.055	0.037	11.647	-0.452	-0.452	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.881	0.936	13.101	19.036	19.036	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.037	0.036	8.699	-0.644	-0.644	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.017	0.022	11.813	1.725	1.725	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.016	-0.018	14.157	0.881	0.881	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.003	17.859	-0.377	-0.377	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.064	0.028	19.437	-0.634	-0.634	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.042	0.029	21.521	0.064	0.064	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.023	-0.008	24.221	0.443	0.443	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.002	-0.014	22.486	0.236	0.236	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.004	-0.037	23.325	-0.526	-0.526	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.051	0.039	22.524	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.006	0.003	17.215	-0.661	-0.661	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.914	0.956	19.494	11.003	11.003	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.785	-0.886	21.793	-13.665	-13.665	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.030	0.016	15.438	-0.171	-0.171	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.028	-0.007	17.381	-0.490	-0.490	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	-0.013	18.393	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.832	0.900	19.753	13.342	13.342	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.009	0.012	13.039	-0.387	-0.387	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.018	-0.004	16.451	-0.653	-0.653	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.067	-0.042	19.250	0.134	0.134	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.061	0.042	13.293	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.013	-0.002	15.333	-0.696	-0.696	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.059	-0.017	11.331	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.063	0.028	9.419	-2.093	-2.093	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.007	-0.011	5.162	6.803	6.803	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.761	0.878	10.007	20.926	20.926	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.001	0.001	13.066	-0.591	-0.591	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.834	0.904	14.591	15.860	15.860	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.049	0.010	17.917	0.104	0.104	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.006	-0.001	20.445	0.372	0.372	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.055	-0.025	23.825	0.267	0.267	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.025	0.013	26.877	0.489	0.489	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.049	0.012	29.374	0.040	0.040	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.037	-0.004	31.697	0.237	0.237	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.021	0.018	34.731	0.324	0.324	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.826	-0.918	36.416	-8.066	-8.066	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.994	0.971	32.967	9.246	9.246	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.059	-0.024	35.655	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.910	0.952	37.272	7.882	7.882	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.004	0.008	30.962	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.019	0.013	32.956	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.036	0.012	34.076	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.018	-0.002	30.147	0.099	0.099	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.015	-0.001	28.816	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.001	-0.002	30.335	-0.247	-0.247	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.034	0.034	32.677	0.248	0.248	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.939	0.970	32.230	8.678	8.678	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.004	0.006	29.705	0.262	0.262	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.009	0.000	32.844	0.167	0.167	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.017	0.001	33.704	-0.264	-0.264	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.014	0.003	33.263	-0.228	-0.228	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.804	-0.897	30.858	-9.789	-9.789	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.048	-0.038	27.386	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.952	0.979	28.271	9.191	9.191	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.032	0.024	27.858	-0.302	-0.302	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.000	-0.004	23.870	-0.478	-0.478	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.865	-0.929	23.546	-11.883	-11.883	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.863	-0.929	23.283	-11.585	-11.585	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.036	-0.009	21.647	-0.508	-0.508	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.003	0.005	19.101	-0.972	-0.972	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.756	-0.827	18.324	-14.874	-14.874	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.767	-0.854	18.184	-15.889	-15.889	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.026	0.011	15.643	-0.976	-0.976	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.007	0.015	14.052	-1.707	-1.707	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.846	0.900	13.347	12.865	12.865	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.064	-0.028	13.399	-0.622	-0.622	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.035	-0.043	9.234	-2.103	-2.103	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.955	-0.975	8.677	-22.633	-22.633	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.018	0.010	8.968	-1.120	-1.120	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.006	0.000	5.798	-1.141	-1.141	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.861	-0.920	8.930	-20.035	-20.035	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.020	6.954	0.615	0.615	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.003	-0.006	6.685	2.648	2.648	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.011	0.008	8.364	1.693	1.693	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.912	0.962	11.593	21.409	21.409	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.035	0.029	10.129	1.452	1.452	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.031	-0.039	11.368	1.135	1.135	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.041	-0.027	13.662	1.058	1.058	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.839	0.898	15.650	17.327	17.327	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.039	0.011	14.737	0.848	0.848	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.097	-0.065	16.138	0.398	0.398	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.063	0.042	19.073	0.569	0.569	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.025	0.018	20.740	0.731	0.731	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.760	0.863	22.479	11.559	11.559	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.048	-0.019	24.162	0.350	0.350	0.000	0.000	0.000	0.000
193	A	193	GLN	-1	-0.954	-0.953	25.618	-10.931	-10.931	0.000	0.000	0.000	0.000

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