FMO DATABASE

FMODB ID: VYJ41

Calculation Name: 3P2F-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3P2F

Chain ID: A

ChEMBL ID:

UniProt ID: Q4VSJ8

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2167388.555124
FMO2-HF: Nuclear repulsion	2090164.567493
FMO2-HF: Total energy	-77223.987632
FMO2-MP2: Total energy	-77443.65094

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.
-261.054	-260.81	58.626	-25.008	-33.86	-0.237

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 : 0.730 / q_NPA : 0.857

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	-0.008	-0.018	2.725	0.638	3.326	0.403	-1.055	-2.036	-0.004
4	A	4	PHE	0	-0.004	-0.001	4.436	3.286	3.401	-0.001	-0.021	-0.092	0.000
57	A	57	GLY	0	0.066	0.017	2.868	-1.703	-1.938	3.425	-1.922	-1.269	0.008
58	A	58	ARG	1	0.718	0.805	3.090	33.252	31.716	-0.003	2.401	-0.862	-0.003
59	A	59	ASP	-1	-0.714	-0.857	2.577	-59.859	-57.004	1.673	-2.210	-2.318	-0.028
60	A	60	ALA	0	-0.035	-0.008	3.898	2.948	2.932	-0.001	-0.005	0.022	0.000
65	A	65	CYS	0	-0.021	-0.002	3.167	-2.420	-1.691	1.393	-0.521	-1.600	0.004
66	A	66	GLY	0	0.048	0.000	4.275	-1.894	-1.572	0.011	-0.082	-0.252	0.000
67	A	67	CYS	0	-0.092	-0.037	5.158	0.750	0.808	-0.001	-0.003	-0.054	0.000
105	A	107	ALA	0	0.010	0.002	2.243	-0.621	-0.552	1.203	-0.328	-0.944	-0.001
106	A	108	THR	0	-0.094	-0.043	4.161	1.819	2.005	0.001	-0.038	-0.150	0.000
107	A	109	PRO	0	0.011	0.027	2.193	3.604	3.732	3.882	-1.053	-2.957	0.000
108	A	110	GLU	-1	-0.805	-0.910	1.738	-123.048	-124.588	13.335	-6.866	-4.929	-0.074
109	A	111	GLU	-1	-0.789	-0.891	1.811	-128.236	-131.301	22.762	-11.915	-7.781	-0.125
110	A	112	GLY	0	0.003	0.010	5.238	6.224	6.230	-0.001	-0.005	0.001	0.000
118	A	120	TRP	0	-0.023	0.014	4.665	4.443	4.552	-0.001	-0.007	-0.101	0.000
119	A	121	SER	0	0.035	-0.010	2.229	-0.082	-0.561	3.003	-0.824	-1.700	0.000
120	A	122	VAL	0	-0.054	-0.029	2.523	1.600	-0.217	3.105	0.519	-1.807	-0.016
121	A	123	ARG	1	0.841	0.895	5.268	28.020	28.123	-0.001	-0.004	-0.098	0.000
122	A	124	PRO	0	0.046	0.020	2.568	1.742	3.289	1.039	-0.503	-2.082	0.000
123	A	125	MET	0	-0.007	0.013	2.919	2.272	2.221	3.400	-0.531	-2.817	0.002
124	A	126	LEU	0	-0.032	-0.020	5.416	2.169	2.237	0.000	-0.035	-0.034	0.000
5	A	5	VAL	0	0.043	0.021	8.008	1.022	1.022	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.066	-0.037	10.666	1.258	1.258	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.769	-0.903	13.814	-15.486	-15.486	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.036	-0.007	17.016	0.653	0.653	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.009	0.019	19.646	0.512	0.512	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.803	0.853	19.950	10.346	10.346	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.001	0.012	15.281	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.020	0.009	17.479	0.567	0.567	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.033	0.013	18.696	-0.510	-0.510	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.054	0.025	16.253	0.522	0.522	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.059	0.031	13.066	-0.540	-0.540	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.016	-0.007	14.833	-0.532	-0.532	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.010	-0.014	16.927	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.763	-0.855	11.180	-22.497	-22.497	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.059	0.036	11.069	-0.702	-0.702	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.011	-0.030	13.246	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.123	-0.081	15.889	0.478	0.478	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.083	0.013	6.898	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.849	0.862	12.328	15.811	15.811	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.002	0.002	13.510	0.486	0.486	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.898	0.953	12.298	21.177	21.177	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.056	0.029	9.639	0.480	0.480	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.003	-0.005	11.188	0.729	0.729	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.021	-0.006	15.563	0.855	0.855	0.000	0.000	0.000	0.000
29	A	29	GLU	0	-0.044	-0.031	17.329	-0.197	-0.197	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.016	-0.015	17.308	-0.348	-0.348	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.014	0.037	11.924	0.211	0.211	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.017	0.006	15.712	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.012	-0.014	17.176	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.000	0.001	19.314	-0.252	-0.252	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.052	-0.017	18.928	0.406	0.406	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.054	0.032	15.851	-0.563	-0.563	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.020	0.007	14.475	-1.047	-1.047	0.000	0.000	0.000	0.000
38	A	38	GLU	0	-0.001	0.013	15.959	0.323	0.323	0.000	0.000	0.000	0.000
39	A	39	ASP	0	0.095	0.022	15.834	-0.673	-0.673	0.000	0.000	0.000	0.000
40	A	40	GLU	0	-0.142	0.014	11.505	0.265	0.265	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.859	0.894	16.678	13.854	13.854	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.011	0.057	18.287	0.527	0.527	0.000	0.000	0.000	0.000
43	A	43	GLU	0	-0.033	-0.047	18.591	0.187	0.187	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.903	0.962	19.094	12.713	12.713	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.751	-0.835	20.272	-12.348	-12.348	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.056	0.018	22.466	-0.296	-0.296	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.070	-0.066	20.796	0.109	0.109	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.778	-0.805	18.033	-14.616	-14.616	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.788	0.857	20.602	11.652	11.652	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.770	-0.856	21.332	-11.433	-11.433	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.835	-0.891	22.297	-11.584	-11.584	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.067	-0.029	17.078	0.030	0.030	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.026	0.033	14.497	-0.226	-0.226	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.029	-0.063	11.999	0.203	0.203	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	0.010	6.610	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.038	-0.022	7.092	0.716	0.716	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.065	-0.033	6.169	6.161	6.161	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.003	0.014	7.069	3.277	3.277	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.947	-0.971	7.716	-21.675	-21.675	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.089	-0.043	6.137	-4.074	-4.074	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.036	0.019	8.030	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.777	0.868	10.099	13.731	13.731	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.018	0.012	12.470	0.105	0.105	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.038	-0.013	15.893	0.401	0.401	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.041	0.039	19.746	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.026	-0.005	22.717	0.441	0.441	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.021	-0.011	25.012	0.326	0.326	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.879	0.942	25.012	10.164	10.164	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.054	0.032	25.927	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.016	-0.029	22.002	-0.461	-0.461	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.025	0.007	18.954	0.284	0.284	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.033	-0.036	21.729	0.284	0.284	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.000	0.004	23.362	0.209	0.209	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.841	-0.894	26.400	-9.372	-9.372	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.052	-0.015	24.632	0.226	0.226	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.061	-0.034	22.087	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.077	0.046	26.091	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.009	-0.010	27.244	0.080	0.080	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.046	-0.020	23.245	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.049	-0.022	25.083	-0.328	-0.328	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.030	-0.018	28.267	0.233	0.233	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.942	-0.959	30.461	-8.465	-8.465	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.887	-0.954	30.978	-8.603	-8.603	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.033	-0.017	28.013	-0.265	-0.265	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.028	-0.004	26.000	0.116	0.116	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.929	0.964	27.438	8.822	8.822	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.007	-0.008	27.343	0.255	0.255	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.024	0.007	25.927	-0.302	-0.302	0.000	0.000	0.000	0.000
96	A	98	HIS	0	0.005	0.012	24.535	-0.286	-0.286	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.003	0.008	22.916	-0.342	-0.342	0.000	0.000	0.000	0.000
98	A	100	TRP	0	0.053	0.031	18.620	0.063	0.063	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.760	-0.878	18.125	-12.824	-12.824	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.005	0.008	11.623	-0.539	-0.539	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.032	-0.041	15.100	0.191	0.191	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.817	0.895	13.399	13.338	13.338	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.036	0.026	6.942	-0.535	-0.535	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.019	-0.019	7.524	0.911	0.911	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.067	-0.030	7.766	4.111	4.111	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.854	-0.917	6.369	-41.183	-41.183	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.008	-0.003	8.399	0.708	0.708	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.008	0.016	6.937	-0.962	-0.962	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.011	-0.017	7.539	5.018	5.018	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.005	-0.018	8.201	-1.411	-1.411	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.014	-0.029	8.147	0.069	0.069	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.056	0.038	7.912	1.914	1.914	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.020	0.002	6.943	1.837	1.837	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.022	-0.021	8.915	1.770	1.770	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.003	-0.002	11.096	1.449	1.449	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.878	-0.911	10.833	-20.552	-20.552	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.035	0.000	12.857	1.227	1.227	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.022	-0.002	14.513	1.060	1.060	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.028	0.018	16.962	0.836	0.836	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.852	0.909	13.616	18.996	18.996	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.801	0.901	18.530	14.182	14.182	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.003	0.005	20.952	0.528	0.528	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.078	-0.031	19.521	0.477	0.477	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.982	0.972	21.220	10.410	10.410	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.054	-0.036	20.836	0.288	0.288	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.002	0.017	14.619	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.012	-0.002	18.734	0.312	0.312	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.068	0.034	17.321	-0.274	-0.274	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.010	0.010	18.404	0.175	0.175	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.030	-0.012	14.555	-0.901	-0.901	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.047	0.018	14.767	0.550	0.550	0.000	0.000	0.000	0.000
145	A	147	CYS	0	0.006	-0.015	15.960	-0.431	-0.431	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.054	-0.028	14.332	0.110	0.110	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.043	0.034	8.441	-0.948	-0.948	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.730	-0.827	12.918	-13.073	-13.073	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.930	0.957	15.902	14.005	14.005	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.034	-0.004	9.763	-0.674	-0.674	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.055	0.019	9.992	-0.675	-0.675	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.946	0.966	13.220	13.214	13.214	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.893	0.957	12.693	17.942	17.942	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.014	-0.008	8.428	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.029	0.034	12.599	0.028	0.028	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.005	0.012	13.096	0.613	0.613	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.027	-0.010	15.947	0.660	0.660	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.045	-0.028	16.623	0.247	0.247	0.000	0.000	0.000	0.000
159	A	161	HIS	1	0.817	0.896	18.728	11.943	11.943	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.801	0.859	21.815	11.395	11.395	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.030	0.012	23.562	0.192	0.192	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.060	0.039	25.517	0.344	0.344	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.019	-0.004	26.341	-0.248	-0.248	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.053	-0.029	24.050	-0.203	-0.203	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.043	0.018	24.660	0.383	0.383	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.034	-0.023	24.325	-0.529	-0.529	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.035	0.014	23.407	0.365	0.365	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.881	-0.932	23.758	-10.475	-10.475	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.002	-0.003	24.703	-0.209	-0.209	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.842	0.919	18.525	11.748	11.748	0.000	0.000	0.000	0.000
171	A	173	MET	0	0.000	0.017	19.284	0.307	0.307	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.016	-0.012	19.106	-0.756	-0.756	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.012	-0.004	20.114	0.542	0.542	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.042	0.050	20.271	-0.549	-0.549	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.078	-0.051	18.099	0.235	0.235	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.067	0.026	19.565	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.011	-0.010	14.260	-0.351	-0.351	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.781	-0.852	18.510	-11.640	-11.640	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.059	-0.031	17.501	-0.735	-0.735	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.751	-0.865	19.662	-12.676	-12.676	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.086	0.028	19.757	-0.717	-0.717	0.000	0.000	0.000	0.000
182	A	184	GLN	0	-0.097	-0.033	19.058	0.060	0.060	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.045	-0.051	15.187	-1.008	-1.008	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.009	0.001	15.137	-1.373	-1.373	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.018	0.017	15.539	-1.141	-1.141	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.031	-0.011	14.242	-0.857	-0.857	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.088	-0.057	9.770	-1.852	-1.852	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.855	-0.891	11.349	-26.279	-26.279	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.053	-0.020	11.631	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.829	-0.923	14.904	-13.877	-13.877	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.002	-0.005	18.199	0.265	0.265	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.040	-0.020	21.112	0.643	0.643	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.087	-0.048	16.731	0.275	0.275	0.000	0.000	0.000	0.000
194	A	196	CYS	-1	-0.901	-0.944	20.925	-12.769	-12.769	0.000	0.000	0.000	0.000

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