FMO DATABASE

FMODB ID: YMQY2

Calculation Name: 2OL5-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L206

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1977878.202805
FMO2-HF: Nuclear repulsion	1900594.362957
FMO2-HF: Total energy	-77283.839848
FMO2-MP2: Total energy	-77506.772653

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-6.654	-3.488	0.001	-1.48	-1.686	0.002

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.105 / q_NPA : -0.060

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	13	ASP	-1	-0.854	-0.945	3.899	-14.825	-12.457	0.000	-1.257	-1.110	0.003
4	A	14	VAL	0	0.029	0.020	4.786	-0.819	-0.646	-0.001	-0.010	-0.161	0.000
5	A	15	ALA	0	-0.041	-0.024	3.829	0.119	0.196	-0.001	-0.026	-0.051	0.000
152	A	162	GLY	0	0.020	0.007	3.678	2.539	2.695	0.001	-0.029	-0.128	0.000
153	A	163	LYS	1	0.830	0.916	3.712	4.111	4.503	0.002	-0.158	-0.236	-0.001
6	A	16	TYR	0	0.013	-0.007	5.803	1.438	1.438	0.000	0.000	0.000	0.000
7	A	17	GLN	0	0.012	0.016	9.163	0.245	0.245	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.052	-0.024	7.786	0.661	0.661	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.000	0.004	9.166	0.732	0.732	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.859	-0.922	11.921	-2.026	-2.026	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.925	-0.955	13.755	-2.571	-2.571	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.056	-0.029	12.774	0.680	0.680	0.000	0.000	0.000	0.000
13	A	23	SER	0	0.012	0.029	15.619	0.022	0.022	0.000	0.000	0.000	0.000
14	A	24	PHE	0	0.001	0.011	17.065	0.189	0.189	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.032	0.022	16.197	-0.156	-0.156	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.028	-0.021	17.059	0.274	0.274	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.005	0.007	17.456	-0.311	-0.311	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.006	-0.004	18.501	0.259	0.259	0.000	0.000	0.000	0.000
19	A	29	SER	0	-0.023	-0.009	19.812	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.008	0.003	22.474	0.013	0.013	0.000	0.000	0.000	0.000
21	A	31	HIS	1	0.844	0.903	25.434	0.966	0.966	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.002	-0.011	28.724	0.004	0.004	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.903	0.945	29.445	0.767	0.767	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.902	-0.926	29.077	-0.926	-0.926	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.016	-0.013	22.263	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.014	0.002	24.702	0.063	0.063	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.002	-0.012	22.208	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.013	0.010	22.845	0.188	0.188	0.000	0.000	0.000	0.000
29	A	39	HIS	0	-0.006	0.011	21.640	-0.292	-0.292	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.027	-0.017	20.866	0.192	0.192	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.024	0.009	20.606	-0.221	-0.221	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.057	-0.015	16.944	0.072	0.072	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.017	0.008	17.563	-0.277	-0.277	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.019	-0.006	12.478	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.721	-0.850	16.906	-1.424	-1.424	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.945	0.950	17.758	0.633	0.633	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.935	-0.958	18.026	-0.570	-0.570	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.829	0.921	13.135	2.294	2.294	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.025	-0.007	13.467	-0.410	-0.410	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.086	-0.057	15.833	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.005	0.002	13.691	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	52	TYR	0	0.050	0.014	17.776	0.174	0.174	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.036	0.012	21.001	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	54	HIS	0	-0.007	-0.006	23.245	0.135	0.135	0.000	0.000	0.000	0.000
45	A	55	PHE	0	0.008	0.012	24.202	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	56	ALA	0	0.073	0.034	28.356	0.066	0.066	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.868	0.925	31.860	0.716	0.716	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.020	-0.005	34.106	0.003	0.003	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.001	-0.002	27.548	0.035	0.035	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.019	-0.002	31.316	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.003	0.005	23.082	0.036	0.036	0.000	0.000	0.000	0.000
52	A	62	TRP	0	0.009	-0.014	27.923	0.004	0.004	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.034	-0.018	28.938	0.008	0.008	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.803	-0.884	29.379	-0.927	-0.927	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.016	0.035	22.575	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	66	GLN	0	0.023	0.015	24.408	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	67	HIS	0	-0.017	-0.017	25.857	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.022	-0.004	23.053	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.078	-0.050	16.982	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.008	0.014	17.937	0.002	0.002	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.031	-0.020	12.852	-0.265	-0.265	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.026	0.022	14.552	0.279	0.279	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.042	-0.022	12.755	-0.720	-0.720	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.045	0.024	11.274	0.478	0.478	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.018	-0.030	11.864	-1.150	-1.150	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.037	0.022	12.233	0.252	0.252	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.020	-0.004	12.685	0.396	0.396	0.000	0.000	0.000	0.000
68	A	78	HIS	0	-0.018	-0.033	14.115	-0.406	-0.406	0.000	0.000	0.000	0.000
69	A	79	CYS	0	0.000	0.012	16.506	0.230	0.230	0.000	0.000	0.000	0.000
70	A	80	TYR	0	0.025	0.018	18.790	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.023	-0.020	18.171	0.060	0.060	0.000	0.000	0.000	0.000
72	A	82	SER	0	0.049	0.035	21.494	0.078	0.078	0.000	0.000	0.000	0.000
73	A	83	PRO	0	-0.009	-0.003	24.896	0.030	0.030	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.030	-0.032	25.978	0.078	0.078	0.000	0.000	0.000	0.000
75	A	85	TRP	0	0.045	0.020	21.877	0.019	0.019	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.004	-0.003	21.152	0.058	0.058	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.810	-0.903	26.803	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.051	-0.026	28.366	0.028	0.028	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.044	0.017	29.162	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.015	0.011	28.503	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.027	-0.013	25.116	0.019	0.019	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.017	0.004	22.306	0.006	0.006	0.000	0.000	0.000	0.000
83	A	93	PRO	0	-0.019	0.004	22.591	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.012	-0.011	17.248	-0.135	-0.135	0.000	0.000	0.000	0.000
85	A	95	TRP	0	0.048	0.023	17.434	0.075	0.075	0.000	0.000	0.000	0.000
86	A	96	ASN	0	0.011	0.022	14.328	-0.232	-0.232	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.001	-0.017	10.463	0.525	0.525	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.002	0.007	7.691	-0.694	-0.694	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.008	0.007	8.774	1.118	1.118	0.000	0.000	0.000	0.000
90	A	100	VAL	0	-0.021	-0.003	5.989	-3.124	-3.124	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.021	0.017	8.075	1.126	1.126	0.000	0.000	0.000	0.000
92	A	102	VAL	0	0.051	0.026	9.125	-0.908	-0.908	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.028	-0.019	10.519	1.105	1.105	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.087	0.030	13.568	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.050	-0.014	16.511	0.070	0.070	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.001	0.001	20.358	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.900	-0.945	22.712	-0.820	-0.820	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.053	-0.041	25.543	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	109	ILE	0	-0.022	-0.006	25.244	0.060	0.060	0.000	0.000	0.000	0.000
100	A	110	ASN	0	0.027	0.002	29.378	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.827	-0.906	32.301	-0.551	-0.551	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.021	-0.028	32.768	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.038	0.034	33.757	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.890	-0.961	27.598	-0.854	-0.854	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.043	-0.012	28.870	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	116	MET	0	0.010	0.006	30.150	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	117	GLN	0	-0.035	-0.021	27.507	0.041	0.041	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.061	-0.040	25.369	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.022	-0.017	26.254	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	120	HIS	0	-0.035	-0.023	28.443	0.023	0.023	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.844	-0.921	24.077	-1.011	-1.011	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.070	-0.032	24.612	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	123	VAL	0	0.003	-0.006	25.634	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.908	-0.961	26.721	-0.807	-0.807	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.795	0.913	18.096	2.081	2.081	0.000	0.000	0.000	0.000
116	A	126	TYR	0	-0.073	-0.069	20.452	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.838	-0.877	26.004	-0.809	-0.809	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.013	-0.001	28.636	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.020	-0.014	28.602	0.049	0.049	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.032	-0.004	31.221	0.046	0.046	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.087	-0.065	33.402	0.055	0.055	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.922	0.942	35.179	0.471	0.471	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.005	0.025	33.463	0.040	0.040	0.000	0.000	0.000	0.000
124	A	134	GLN	0	-0.060	-0.039	35.556	0.011	0.011	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.017	0.018	35.194	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.002	0.003	36.454	0.036	0.036	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.869	-0.951	38.095	-0.505	-0.505	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.014	-0.008	40.411	0.019	0.019	0.000	0.000	0.000	0.000
129	A	139	ASP	-1	-0.880	-0.945	40.940	-0.506	-0.506	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.015	0.005	43.681	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	141	GLY	0	-0.003	0.009	45.771	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	142	MET	0	0.014	0.021	39.257	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.079	0.046	38.305	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.062	-0.052	39.270	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	145	GLY	0	-0.022	-0.025	40.435	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	146	MET	0	0.021	0.002	35.465	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	147	ASN	0	0.028	0.036	35.087	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.847	0.911	36.183	0.469	0.469	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.013	0.018	36.648	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.022	-0.001	30.729	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	151	GLN	0	-0.045	-0.034	29.204	0.097	0.097	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.079	0.044	27.630	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	153	PHE	0	-0.038	-0.011	21.066	0.056	0.056	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.961	0.995	21.482	0.917	0.917	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.040	-0.018	17.046	0.085	0.085	0.000	0.000	0.000	0.000
146	A	156	ILE	0	0.034	0.015	17.679	-0.204	-0.204	0.000	0.000	0.000	0.000
147	A	157	ILE	0	-0.019	0.000	11.606	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.843	0.918	14.290	1.787	1.787	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.889	0.940	9.745	3.493	3.493	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.049	0.029	5.755	0.082	0.082	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.850	-0.920	5.471	-7.650	-7.650	0.000	0.000	0.000	0.000
154	A	164	ALA	0	0.081	0.030	5.943	0.936	0.936	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.880	0.978	7.524	4.165	4.165	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.058	0.008	9.356	0.235	0.235	0.000	0.000	0.000	0.000
157	A	167	SER	0	-0.025	-0.039	12.326	0.579	0.579	0.000	0.000	0.000	0.000
158	A	168	GLN	0	0.078	0.036	8.303	0.462	0.462	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.030	-0.010	12.621	0.680	0.680	0.000	0.000	0.000	0.000
160	A	170	HIS	0	0.027	0.033	14.105	0.290	0.290	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.021	0.007	16.860	0.095	0.095	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.082	0.036	18.273	-0.145	-0.145	0.000	0.000	0.000	0.000
163	A	173	HIS	0	0.064	0.036	19.182	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.915	0.959	20.877	0.176	0.176	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.012	-0.021	14.442	-0.262	-0.262	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.902	-0.958	19.047	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.754	0.863	21.665	0.191	0.191	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.030	-0.009	18.969	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	179	ILE	0	0.002	0.001	17.384	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.946	0.971	21.184	0.173	0.173	0.000	0.000	0.000	0.000
171	A	181	GLN	0	-0.038	-0.001	24.547	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.004	-0.017	19.099	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.884	-0.937	22.648	-0.706	-0.706	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.029	-0.017	24.027	0.028	0.028	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.021	0.022	25.166	0.011	0.011	0.000	0.000	0.000	0.000
176	A	186	PRO	0	-0.057	-0.028	26.403	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	187	PHE	0	-0.001	-0.007	24.902	0.008	0.008	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.891	-0.953	21.644	-1.541	-1.541	0.000	0.000	0.000	0.000
179	A	189	ASN	0	0.027	0.006	18.887	-0.311	-0.311	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.840	-0.938	18.621	-1.660	-1.660	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.988	1.005	19.699	0.912	0.912	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.916	0.958	15.608	2.739	2.739	0.000	0.000	0.000	0.000
183	A	193	ILE	0	-0.019	-0.015	13.866	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.021	0.003	15.509	0.008	0.008	0.000	0.000	0.000	0.000
185	A	195	SER	0	-0.064	-0.047	16.950	0.247	0.247	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.043	-0.022	10.482	0.020	0.020	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.062	-0.039	12.582	0.063	0.063	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.813	0.907	14.301	1.113	1.113	0.000	0.000	0.000	0.000
189	A	199	LYS	0	-0.009	0.034	11.278	1.551	1.551	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)