FMO DATABASE

FMODB ID: JQR19

Calculation Name: 2F20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F20

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A8E9

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3180394.013256
FMO2-HF: Nuclear repulsion	3084773.260147
FMO2-HF: Total energy	-95620.753109
FMO2-MP2: Total energy	-95900.119807

3D Structure

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.
-39.993	-31.331	21.12	-13.044	-16.738	-0.102

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 : 0 / q_Mulliken : -0.046 / q_NPA : -0.005

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	0.014	0.013	3.209	-2.743	0.625	0.000	-1.857	-1.511	0.008
4	A	5	ASN	0	0.066	0.051	4.373	1.536	1.890	0.001	-0.038	-0.317	0.000
5	A	6	SER	0	0.006	-0.009	6.021	-0.996	-0.996	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.004	-0.010	9.389	0.144	0.144	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.006	0.005	12.437	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.012	0.021	15.359	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.806	0.892	17.824	-0.198	-0.198	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.089	0.023	19.273	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.019	0.000	20.316	0.018	0.018	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.905	0.957	20.378	-0.237	-0.237	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.036	0.021	16.364	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.004	-0.007	18.914	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.029	-0.014	21.767	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.712	0.834	16.017	-0.489	-0.489	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.030	-0.033	14.430	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.024	-0.004	20.889	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.764	0.860	21.061	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.038	-0.024	24.433	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.046	-0.006	24.090	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.834	-0.870	25.156	0.173	0.173	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.014	0.004	22.595	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.008	-0.018	19.248	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.857	-0.912	22.080	0.190	0.190	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.033	-0.003	25.139	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.033	-0.022	21.347	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.017	-0.009	21.442	0.013	0.013	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.023	-0.011	21.599	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.063	-0.029	18.438	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.020	-0.014	16.625	0.035	0.035	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.805	-0.896	16.814	0.313	0.313	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.928	-0.948	17.024	0.193	0.193	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.005	0.007	13.747	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.004	0.002	12.629	0.161	0.161	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.028	-0.006	8.466	0.055	0.055	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.026	0.000	8.777	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.045	0.009	8.029	0.225	0.225	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.097	0.048	6.281	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.020	-0.012	7.306	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.073	-0.031	11.110	0.027	0.027	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.035	-0.025	11.799	0.027	0.027	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.012	0.024	11.112	0.010	0.010	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.934	0.970	13.424	-0.160	-0.160	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.060	-0.061	10.435	0.072	0.072	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.046	0.019	13.591	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.031	-0.014	11.527	0.116	0.116	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.005	0.015	14.954	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.046	0.006	16.398	0.045	0.045	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.008	-0.004	19.020	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.026	-0.007	22.173	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.815	-0.908	23.195	0.219	0.219	0.000	0.000	0.000	0.000
53	A	54	GLH	0	-0.096	-0.082	24.355	0.007	0.007	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.000	0.016	18.321	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.060	-0.036	18.413	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.011	-0.011	17.348	0.042	0.042	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.007	0.012	14.787	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.007	-0.018	14.555	0.050	0.050	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.046	-0.022	4.261	-0.245	0.032	-0.001	-0.101	-0.176	0.000
60	A	61	GLY	0	0.016	-0.012	10.733	-0.110	-0.110	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.048	-0.022	11.489	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.044	0.036	13.515	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.028	-0.009	16.473	0.020	0.020	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.015	-0.011	18.981	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	66	TRP	0	-0.071	-0.044	19.108	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.020	-0.003	19.927	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.917	0.958	23.255	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.017	-0.015	25.118	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.852	-0.937	23.476	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.940	-0.964	22.524	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.868	-0.908	21.783	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.037	-0.022	19.434	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.064	-0.033	17.802	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.782	-0.875	16.841	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.013	-0.018	15.206	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.918	0.994	13.540	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.769	0.863	11.442	0.181	0.181	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.091	-0.038	10.093	-0.151	-0.151	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.054	-0.040	10.110	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.055	0.050	6.707	0.134	0.134	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.071	-0.045	2.354	-3.436	-2.068	2.151	-1.463	-2.056	-0.016
82	A	83	ALA	0	0.034	0.018	6.042	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.846	0.913	8.629	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.070	0.030	9.607	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.841	-0.898	11.667	0.279	0.279	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.009	-0.005	13.773	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.042	0.001	11.514	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.006	-0.020	14.923	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.833	-0.931	18.021	0.158	0.158	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.903	0.946	12.204	-0.143	-0.143	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.035	0.006	17.603	0.021	0.021	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.000	0.008	15.037	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.026	-0.004	11.008	0.028	0.028	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.870	0.942	16.105	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.810	-0.905	19.222	0.117	0.117	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.003	0.002	16.144	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.047	0.039	14.669	0.023	0.023	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.035	-0.005	17.157	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.901	0.928	20.704	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.803	0.911	18.347	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.858	0.927	15.486	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.061	-0.023	13.386	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.023	0.023	12.570	0.063	0.063	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.032	0.008	7.802	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.006	0.019	9.938	0.187	0.187	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.034	0.010	7.326	0.074	0.074	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.033	0.032	9.984	-0.233	-0.233	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.009	-0.004	8.340	-0.323	-0.323	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.044	-0.028	2.311	-0.227	1.233	2.060	-1.226	-2.294	-0.004
110	A	111	PHE	0	-0.021	-0.016	4.555	-1.200	-1.082	-0.001	-0.012	-0.104	0.000
111	A	112	GLU	-1	-0.806	-0.901	1.892	-30.106	-30.951	14.207	-7.307	-6.055	-0.091
112	A	113	TRP	0	-0.052	-0.032	5.725	1.033	1.033	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.878	0.953	8.899	0.441	0.441	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.041	-0.038	9.482	0.357	0.357	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.806	-0.884	13.705	-0.426	-0.426	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.010	0.018	17.325	0.036	0.036	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.015	-0.022	18.448	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.061	-0.023	17.845	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.920	0.963	11.810	0.714	0.714	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.026	0.010	13.398	0.068	0.068	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.013	0.015	10.365	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.042	-0.002	9.255	0.231	0.231	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.045	-0.028	8.295	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.006	-0.015	5.743	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.059	-0.058	8.231	0.382	0.382	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.015	-0.003	10.370	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.850	0.908	12.691	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.940	-0.972	16.353	0.164	0.164	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.795	-0.902	14.851	0.503	0.503	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.065	-0.033	14.675	0.055	0.055	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.031	-0.012	13.696	0.050	0.050	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.071	0.047	7.349	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.030	-0.026	11.631	0.129	0.129	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.048	-0.008	5.592	0.145	0.252	-0.001	-0.009	-0.096	0.000
135	A	136	ALA	0	0.029	0.016	9.140	-0.150	-0.150	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.031	0.006	8.793	0.206	0.206	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.049	-0.019	10.542	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.046	0.004	12.446	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.805	-0.901	15.079	0.138	0.138	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.956	0.985	18.070	-0.126	-0.126	0.000	0.000	0.000	0.000
141	A	142	TRP	0	-0.052	-0.038	20.898	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.047	0.039	22.501	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.835	-0.906	25.233	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.827	0.901	26.673	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.898	-0.954	29.654	0.013	0.013	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.011	-0.001	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.074	-0.033	29.841	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.928	-0.980	23.858	0.081	0.081	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.913	-0.963	24.247	0.108	0.108	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.853	0.933	19.937	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.863	-0.932	18.837	0.219	0.219	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.048	-0.016	14.260	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.017	0.002	8.254	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.020	-0.030	8.639	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.008	0.014	3.868	-0.113	0.119	0.001	-0.038	-0.195	0.000
156	A	157	ILE	0	-0.018	-0.009	6.100	-0.242	-0.242	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.008	-0.004	3.583	-0.373	0.178	0.195	-0.137	-0.609	0.000
158	A	159	THR	0	-0.027	-0.033	6.072	-0.744	-0.744	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.878	-0.948	6.863	0.660	0.660	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.009	-0.019	6.694	0.177	0.177	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.018	-0.011	8.897	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.030	-0.010	11.266	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.014	0.023	10.473	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.023	-0.032	6.311	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.824	-0.868	7.727	-0.687	-0.687	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.026	-0.001	10.070	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.025	-0.024	7.480	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.698	-0.858	5.009	-1.801	-1.801	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.011	-0.006	7.136	0.203	0.203	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.050	-0.021	9.105	0.156	0.156	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.766	0.870	6.270	1.273	1.273	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.053	-0.016	7.700	0.321	0.321	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.787	0.908	3.901	-0.786	-0.406	0.110	-0.130	-0.360	0.001
174	A	175	MET	0	-0.013	0.015	3.167	-2.835	-2.057	0.619	-0.501	-0.897	-0.003
175	A	176	PRO	0	0.031	0.005	2.733	0.764	1.254	1.770	-0.216	-2.044	0.003
176	A	177	ALA	0	-0.014	-0.020	4.740	-1.027	-1.003	0.009	-0.009	-0.024	0.000
177	A	178	ILE	0	-0.029	-0.005	7.214	0.008	0.008	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.011	0.002	9.864	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.052	-0.056	13.487	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.017	-0.004	16.116	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.937	-0.971	18.291	0.273	0.273	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.917	-0.934	17.035	0.383	0.383	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.760	-0.811	16.171	0.525	0.525	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.741	-0.861	18.420	0.333	0.333	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.899	0.967	21.129	-0.286	-0.286	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.005	-0.017	13.428	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.017	0.009	16.885	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.043	0.037	20.002	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.001	-0.015	23.058	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.057	-0.039	24.490	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.073	-0.004	20.385	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.029	-0.040	23.971	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.904	0.945	20.449	-0.172	-0.172	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.001	-0.002	21.052	0.022	0.022	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.820	-0.881	21.272	0.218	0.218	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.001	0.007	16.871	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.013	0.000	16.806	0.048	0.048	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.077	-0.049	16.589	0.022	0.022	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.020	-0.005	16.372	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.039	0.002	11.384	0.075	0.075	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.881	0.945	12.738	-0.385	-0.385	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.030	0.016	10.226	0.106	0.106	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.018	0.007	10.491	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.817	-0.908	12.398	0.049	0.049	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.034	-0.004	13.364	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.901	-0.942	14.386	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.880	0.962	15.184	-0.243	-0.243	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.016	0.017	7.924	0.052	0.052	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.829	-0.896	12.448	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.015	-0.012	10.914	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.064	-0.025	12.648	0.020	0.020	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.013	0.017	12.843	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.011	0.007	10.796	0.091	0.091	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.902	0.945	14.716	0.081	0.081	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.034	-0.008	14.177	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.959	-0.993	15.241	-0.165	-0.165	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.043	0.025	8.765	0.019	0.019	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.007	0.007	10.611	0.049	0.049	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.872	0.936	13.886	0.191	0.191	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.837	0.947	16.551	0.071	0.071	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.031	0.015	16.812	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.064	0.027	14.694	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.007	-0.001	15.517	0.041	0.041	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.839	-0.885	17.800	0.032	0.032	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.100	0.027	17.198	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.130	-0.082	17.661	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.044	-0.015	12.637	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.038	0.020	12.243	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.070	-0.020	14.642	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	231	ARG	1	1.022	1.015	16.830	0.018	0.018	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.016	0.001	17.758	0.017	0.017	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.130	-0.044	19.029	0.025	0.025	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.893	-0.958	22.611	-0.153	-0.153	0.000	0.000	0.000	0.000

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