FMO DATABASE

FMODB ID: 55RYZ

Calculation Name: 2F20-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F20

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A8E9

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3179776.298835
FMO2-HF: Nuclear repulsion	3084155.064729
FMO2-HF: Total energy	-95621.234105
FMO2-MP2: Total energy	-95900.436487

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:2:CYS)

Summations of interaction energy for fragment #1(A:2:CYS)

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.
-208.521	-203.264	29.745	-16.495	-18.509	-0.152

Interaction energy analysis for fragmet #1(A:2:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.903

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	4	HIS	0	0.019	0.026	2.858	13.603	16.712	0.005	-1.603	-1.512	0.001
4	A	5	ASN	0	0.025	0.032	3.791	-12.997	-12.625	0.001	-0.147	-0.227	-0.001
59	A	60	TRP	0	-0.073	-0.032	4.778	-0.020	0.127	-0.001	-0.036	-0.110	0.000
81	A	82	ASN	0	-0.076	-0.039	2.407	-16.710	-14.837	1.518	-1.463	-1.928	-0.019
109	A	110	TYR	0	-0.046	-0.033	2.697	-7.827	-5.977	0.967	-1.125	-1.692	-0.012
110	A	111	PHE	0	-0.013	-0.010	4.334	5.236	5.409	-0.001	-0.020	-0.152	0.000
111	A	112	GLU	-1	-0.822	-0.904	1.884	-152.876	-157.866	24.472	-10.898	-8.584	-0.117
112	A	113	TRP	0	-0.047	-0.026	5.186	6.413	6.470	-0.001	-0.003	-0.053	0.000
134	A	135	MET	0	-0.054	-0.010	5.892	-4.131	-4.076	-0.001	-0.005	-0.048	0.000
155	A	156	ILE	0	0.009	0.013	4.300	1.336	1.484	-0.001	-0.022	-0.125	0.000
157	A	158	THR	0	-0.020	-0.016	3.725	-2.938	-2.378	0.128	-0.123	-0.565	0.000
158	A	159	THR	0	-0.008	-0.017	6.097	4.945	4.922	-0.001	-0.004	0.029	0.000
168	A	169	ASP	-1	-0.721	-0.865	4.724	-40.790	-40.633	-0.001	-0.008	-0.149	0.000
173	A	174	ARG	1	0.833	0.929	3.321	33.054	33.303	1.026	-0.319	-0.957	0.000
174	A	175	MET	0	0.014	0.036	3.068	-6.924	-6.002	0.601	-0.525	-0.998	-0.004
175	A	176	PRO	0	0.029	0.009	2.886	3.751	4.342	1.033	-0.173	-1.452	0.000
176	A	177	ALA	0	-0.020	-0.025	5.060	3.176	3.183	0.001	-0.021	0.014	0.000
5	A	6	SER	0	0.007	-0.013	5.708	4.693	4.693	0.000	0.000	0.000	0.000
6	A	7	MET	0	0.017	0.006	9.103	-0.387	-0.387	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.024	0.014	12.260	1.594	1.594	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.006	0.008	15.102	1.328	1.328	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.842	0.910	17.694	13.435	13.435	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.082	0.032	19.285	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.025	0.001	20.305	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.891	0.949	20.112	13.200	13.200	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.030	0.014	16.076	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.004	0.002	18.623	-0.135	-0.135	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.022	-0.010	21.645	0.206	0.206	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.692	0.806	16.333	18.068	18.068	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.018	-0.028	14.578	-0.499	-0.499	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.011	0.007	21.002	0.314	0.314	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.745	0.850	21.516	14.321	14.321	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.024	-0.011	24.751	0.110	0.110	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.050	-0.005	24.095	-0.482	-0.482	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.849	-0.879	25.149	-10.978	-10.978	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.009	-0.002	22.880	0.085	0.085	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.020	-0.013	19.284	-0.260	-0.260	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.888	-0.951	22.211	-12.100	-12.100	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.015	0.006	24.960	0.032	0.032	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.009	-0.012	21.309	0.154	0.154	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.059	0.025	21.295	-0.404	-0.404	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.026	-0.017	21.212	-0.377	-0.377	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.081	-0.030	18.297	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.023	-0.015	16.548	-1.089	-1.089	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.838	-0.917	16.608	-15.196	-15.196	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.910	-0.938	16.714	-14.890	-14.890	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.001	0.001	13.403	-0.345	-0.345	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.004	-0.003	12.254	-2.447	-2.447	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.055	-0.019	8.035	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.015	0.019	8.793	1.987	1.987	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.035	0.012	7.798	-7.282	-7.282	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.072	0.037	6.500	3.645	3.645	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.018	-0.018	7.187	2.465	2.465	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.068	-0.041	11.363	2.526	2.526	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.028	-0.014	12.237	1.742	1.742	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.015	0.035	11.525	1.574	1.574	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.921	0.959	13.922	14.288	14.288	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.049	-0.042	10.082	-0.734	-0.734	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.036	0.013	13.563	0.985	0.985	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.036	-0.015	12.292	-1.664	-1.664	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.007	0.018	15.449	1.475	1.475	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.026	-0.001	16.846	-0.766	-0.766	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.016	-0.001	19.547	0.158	0.158	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.014	-0.005	22.591	0.696	0.696	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.820	-0.910	23.455	-11.619	-11.619	0.000	0.000	0.000	0.000
53	A	54	GLU	0	-0.085	-0.082	24.774	-0.190	-0.190	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.014	0.008	18.619	-0.493	-0.493	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.046	-0.018	18.793	0.638	0.638	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.012	-0.012	17.862	-0.794	-0.794	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.005	0.018	15.414	0.359	0.359	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.004	-0.026	15.231	-0.165	-0.165	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.015	-0.007	11.165	0.244	0.244	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.033	-0.011	12.027	1.616	1.616	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.044	0.032	14.077	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.034	-0.009	16.672	0.452	0.452	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.018	-0.011	19.308	0.620	0.620	0.000	0.000	0.000	0.000
65	A	66	TRP	0	-0.067	-0.037	19.129	0.567	0.567	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.028	-0.015	19.874	0.423	0.423	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.909	0.951	23.253	10.751	10.751	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.037	0.011	24.956	0.313	0.313	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.824	-0.913	23.747	-12.601	-12.601	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.942	-0.951	22.652	-12.024	-12.024	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.853	-0.919	21.657	-12.976	-12.976	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.033	-0.016	19.436	-0.943	-0.943	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.066	-0.044	18.083	-1.286	-1.286	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.802	-0.888	17.165	-17.152	-17.152	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.020	-0.019	15.368	-1.340	-1.340	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.916	0.986	13.802	17.207	17.207	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.785	0.874	11.691	15.210	15.210	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.068	-0.031	9.958	-2.185	-2.185	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.045	-0.034	9.820	-1.466	-1.466	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.048	0.042	7.037	-0.642	-0.642	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.058	0.037	6.144	3.598	3.598	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.833	0.909	8.237	22.713	22.713	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.050	0.015	9.534	1.899	1.899	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.838	-0.895	11.584	-20.215	-20.215	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.003	-0.007	13.435	0.813	0.813	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.019	-0.006	11.624	0.700	0.700	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.000	-0.022	14.859	0.609	0.609	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.929	-0.957	17.833	-13.995	-13.995	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.972	0.976	12.049	21.093	21.093	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.010	-0.008	17.641	-0.267	-0.267	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.013	0.016	15.130	0.643	0.643	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.020	-0.002	11.009	-0.633	-0.633	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.941	0.987	16.190	13.010	13.010	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.890	-0.944	19.292	-11.893	-11.893	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.015	0.002	16.324	0.239	0.239	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.013	0.012	14.986	0.029	0.029	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.043	-0.019	17.493	0.169	0.169	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.889	0.937	20.713	12.070	12.070	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.805	0.922	18.588	14.431	14.431	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.870	0.941	15.818	14.074	14.074	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.057	-0.013	13.835	0.456	0.456	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.013	0.018	12.849	-0.948	-0.948	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.011	0.008	8.342	0.784	0.784	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.046	0.032	10.202	-1.557	-1.557	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.022	-0.003	6.944	-2.202	-2.202	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.004	0.010	9.533	2.166	2.166	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.021	0.003	8.074	1.877	1.877	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.887	0.965	8.719	19.413	19.413	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.013	-0.016	9.041	3.640	3.640	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.823	-0.898	13.503	-17.663	-17.663	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.020	0.012	17.139	0.683	0.683	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.005	-0.014	17.932	-0.642	-0.642	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.055	-0.011	17.354	-0.567	-0.567	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.908	0.943	11.642	21.056	21.056	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.027	0.024	13.272	0.707	0.707	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.017	0.004	9.852	-2.112	-2.112	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.042	-0.006	8.886	3.208	3.208	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.021	-0.013	7.916	-4.288	-4.288	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.022	-0.020	5.434	3.766	3.766	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.018	0.003	7.856	-3.055	-3.055	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.022	0.000	10.347	0.291	0.291	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.871	0.924	12.942	18.110	18.110	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.925	-0.970	16.552	-15.168	-15.168	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.835	-0.920	15.188	-19.018	-19.018	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.031	-0.024	14.745	-1.303	-1.303	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.031	-0.012	13.540	-0.914	-0.914	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.046	0.047	7.712	0.547	0.547	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.031	-0.020	11.571	-1.380	-1.380	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.049	0.026	9.492	1.692	1.692	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.017	0.003	9.145	-3.137	-3.137	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.052	-0.028	10.984	2.110	2.110	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.050	0.009	12.799	-1.234	-1.234	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.798	-0.910	15.544	-13.769	-13.769	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.969	0.995	18.379	11.825	11.825	0.000	0.000	0.000	0.000
141	A	142	TRP	0	-0.051	-0.045	21.395	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.037	0.036	22.976	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.846	-0.927	25.856	-11.587	-11.587	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.893	0.939	27.003	9.851	9.851	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.950	-0.974	29.621	-9.603	-9.603	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.041	-0.024	27.788	0.444	0.444	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.027	-0.006	30.313	0.197	0.197	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.930	-0.973	24.438	-12.638	-12.638	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.916	-0.971	24.924	-12.210	-12.210	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.864	0.948	20.600	13.117	13.117	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.892	-0.953	19.478	-14.134	-14.134	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.047	-0.010	15.151	-0.651	-0.651	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.014	-0.005	8.779	0.494	0.494	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.021	-0.032	9.029	-1.911	-1.911	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.024	-0.009	6.399	-1.293	-1.293	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.917	-0.976	6.550	-26.052	-26.052	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.015	-0.038	6.414	-0.975	-0.975	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.017	0.015	8.512	1.276	1.276	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.022	-0.010	10.742	-1.171	-1.171	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.016	0.031	10.686	0.052	0.052	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.017	-0.026	6.203	-0.983	-0.983	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.827	-0.868	7.575	-26.204	-26.204	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.017	0.000	9.725	0.993	0.993	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.006	-0.003	7.374	0.683	0.683	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.004	-0.017	6.812	0.282	0.282	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.059	-0.030	8.323	2.214	2.214	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.806	0.892	5.634	32.342	32.342	0.000	0.000	0.000	0.000
172	A	173	HIS	1	0.819	0.906	7.023	26.788	26.788	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.038	-0.010	7.805	0.260	0.260	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.015	0.001	10.431	1.579	1.579	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.055	-0.060	13.958	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.035	0.015	17.010	0.500	0.500	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.907	-0.960	19.010	-14.344	-14.344	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.905	-0.929	17.414	-16.736	-16.736	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.764	-0.804	16.709	-17.973	-17.973	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.743	-0.866	18.757	-14.239	-14.239	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.894	0.961	21.160	14.150	14.150	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.010	-0.034	13.735	0.276	0.276	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.010	0.008	17.283	-0.209	-0.209	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.040	0.040	20.125	0.696	0.696	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.008	-0.015	22.881	-0.296	-0.296	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.048	-0.026	24.542	0.229	0.229	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.076	-0.005	20.733	0.233	0.233	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.007	-0.040	23.745	-0.200	-0.200	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.974	0.971	20.938	13.206	13.206	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.014	-0.003	20.850	-0.604	-0.604	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.810	-0.879	21.335	-12.437	-12.437	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.004	0.005	16.881	-0.584	-0.584	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.005	-0.010	16.685	-0.962	-0.962	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.090	-0.046	16.739	-0.374	-0.374	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.024	0.005	16.309	0.194	0.194	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.047	-0.010	11.464	-1.460	-1.460	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.935	0.962	12.714	17.460	17.460	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.012	0.013	10.189	-1.234	-1.234	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.029	0.010	10.490	1.562	1.562	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.814	-0.918	12.358	-17.236	-17.236	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.011	-0.013	13.373	-1.458	-1.458	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.904	-0.942	14.348	-16.399	-16.399	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.894	0.964	15.475	17.239	17.239	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.044	0.005	8.043	-1.400	-1.400	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.853	-0.934	12.596	-17.683	-17.683	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.037	-0.020	10.502	-2.915	-2.915	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.072	-0.026	12.310	1.669	1.669	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.004	0.007	12.661	-1.840	-1.840	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.003	0.009	10.265	1.539	1.539	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.927	0.959	14.279	15.886	15.886	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.000	-0.026	13.867	-2.240	-2.240	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.928	-0.976	15.150	-17.144	-17.144	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.041	0.021	8.447	0.582	0.582	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.010	-0.001	10.266	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.889	0.945	13.524	16.084	16.084	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.835	0.952	16.283	18.338	18.338	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.035	0.014	16.829	-0.591	-0.591	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.038	0.014	14.564	-0.248	-0.248	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.010	0.005	14.877	-1.175	-1.175	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.811	-0.874	17.325	-15.121	-15.121	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.051	0.009	16.883	-1.063	-1.063	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.112	-0.077	17.739	-0.430	-0.430	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.035	-0.019	12.287	-0.156	-0.156	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.024	0.018	12.035	-1.020	-1.020	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.052	-0.009	14.457	0.973	0.973	0.000	0.000	0.000	0.000
230	A	231	ARG	1	1.019	1.008	16.485	13.941	13.941	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.004	-0.013	17.432	0.622	0.622	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.108	-0.056	18.809	0.345	0.345	0.000	0.000	0.000	0.000
233	A	234	GLU	-2	-1.859	-1.912	22.451	-24.874	-24.874	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:CYS)