FMO DATABASE

FMODB ID: 3J46L

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	OptAll
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	-3183633.587953
FMO2-HF: Nuclear repulsion	3088012.094202
FMO2-HF: Total energy	-95621.493751
FMO2-MP2: Total energy	-95900.888514

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.
-37.151	-36.732	33.036	-14.585	-18.872	-0.124

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 : -0.086 / q_NPA : -0.024

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	0.000	0.009	3.301	-2.296	0.896	0.002	-1.767	-1.428	0.005
4	A	5	ASN	0	0.059	0.051	5.061	1.379	1.625	-0.001	-0.012	-0.234	0.000
5	A	6	SER	0	-0.010	-0.029	6.315	-0.828	-0.828	0.000	0.000	0.000	0.000
6	A	7	MET	0	0.013	0.002	9.753	0.145	0.145	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.019	0.017	12.943	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.012	0.000	15.790	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.803	0.883	18.412	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.075	0.035	19.977	0.025	0.025	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.021	0.003	21.016	0.020	0.020	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.892	0.952	20.925	-0.206	-0.206	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.041	0.018	16.332	0.018	0.018	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.011	0.001	19.124	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.033	-0.017	21.690	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.707	0.811	16.289	-0.488	-0.488	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.020	-0.024	14.531	0.022	0.022	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.016	0.004	20.964	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.745	0.851	21.090	-0.285	-0.285	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.040	-0.024	24.606	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.063	0.003	24.044	0.015	0.015	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.836	-0.872	25.102	0.124	0.124	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.008	0.000	22.651	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.002	-0.005	19.383	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.846	-0.926	22.233	0.135	0.135	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.049	-0.020	25.277	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.025	-0.014	21.551	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.028	0.007	21.857	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.023	-0.019	21.837	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.077	-0.029	19.074	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.024	-0.015	16.724	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.796	-0.885	17.239	0.230	0.230	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.902	-0.924	17.349	0.145	0.145	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.003	0.005	13.895	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.023	-0.031	12.802	0.139	0.139	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.048	-0.012	8.261	0.064	0.064	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.005	0.010	9.069	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.042	0.017	8.191	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.071	0.043	6.367	0.053	0.053	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.017	-0.019	7.234	0.067	0.067	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.082	-0.047	11.304	0.103	0.103	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.017	0.009	12.374	0.064	0.064	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.023	0.038	11.422	0.052	0.052	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.912	0.954	13.653	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.048	-0.041	10.728	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.036	0.011	13.878	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.050	-0.015	11.927	0.088	0.088	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.010	0.021	14.999	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.047	0.004	16.358	0.033	0.033	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.019	0.002	19.034	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.017	0.001	22.122	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.837	-0.921	23.132	0.175	0.175	0.000	0.000	0.000	0.000
53	A	54	GLH	0	-0.086	-0.076	24.294	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.002	0.014	18.393	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.065	-0.035	18.314	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.002	-0.006	17.586	0.031	0.031	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.021	0.021	15.181	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.007	-0.021	15.089	0.049	0.049	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.069	-0.037	4.684	-0.053	0.105	-0.001	-0.039	-0.117	0.000
60	A	61	GLY	0	0.024	-0.013	11.290	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.039	-0.011	11.848	0.047	0.047	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.043	0.035	13.873	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.030	-0.006	16.394	0.031	0.031	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.046	-0.021	19.012	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	TRP	0	-0.055	-0.027	18.899	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.021	-0.012	19.805	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.909	0.951	23.167	0.045	0.045	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.018	-0.005	24.946	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.818	-0.911	23.613	-0.094	-0.094	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.935	-0.952	22.559	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.858	-0.912	21.802	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.025	-0.013	19.493	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.047	-0.033	17.927	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.800	-0.881	17.160	-0.351	-0.351	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.020	-0.020	15.583	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.881	0.969	13.787	0.190	0.190	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.764	0.861	11.992	0.264	0.264	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.086	-0.038	10.394	-0.175	-0.175	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	-0.030	10.228	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.043	0.040	7.117	0.106	0.106	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.062	-0.034	2.356	-4.215	-2.940	1.931	-1.361	-1.845	-0.016
82	A	83	ALA	0	0.048	0.027	6.037	0.117	0.117	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.854	0.918	7.744	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.060	0.022	9.013	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.828	-0.883	11.305	0.276	0.276	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.026	-0.027	13.404	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.021	0.002	11.106	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.030	-0.012	14.407	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.799	-0.891	17.686	0.138	0.138	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.921	0.954	11.739	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.020	-0.004	17.201	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.004	0.011	14.744	0.017	0.017	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.031	0.001	10.886	0.014	0.014	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.852	0.921	15.775	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.808	-0.883	18.883	0.050	0.050	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.005	-0.001	15.981	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.036	0.026	14.480	0.025	0.025	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.029	-0.005	16.994	0.022	0.022	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.905	0.939	20.471	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.830	0.926	18.166	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.829	0.912	15.478	-0.256	-0.256	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.054	-0.016	13.529	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.010	0.017	12.334	0.050	0.050	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.013	0.009	7.926	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.053	0.032	9.950	0.185	0.185	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.037	0.008	7.660	0.112	0.112	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.013	-0.005	10.144	-0.204	-0.204	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.020	0.010	8.408	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.032	-0.021	2.380	-0.882	0.413	3.291	-1.659	-2.928	-0.004
110	A	111	PHE	0	-0.023	-0.016	4.639	-1.166	-1.044	-0.001	-0.010	-0.110	0.000
111	A	112	GLU	-1	-0.793	-0.894	1.822	-28.185	-34.315	21.493	-8.880	-6.483	-0.109
112	A	113	TRP	0	-0.067	-0.041	5.625	0.976	0.976	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.883	0.952	8.902	0.303	0.303	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.019	-0.017	9.551	0.274	0.274	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.801	-0.880	13.700	-0.282	-0.282	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.020	0.010	17.385	0.030	0.030	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.000	-0.015	18.000	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.052	-0.012	17.868	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.879	0.931	12.498	0.595	0.595	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.002	0.015	13.398	0.062	0.062	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.006	0.016	10.206	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.031	-0.011	9.118	0.206	0.206	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.021	-0.017	8.263	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.019	-0.018	5.605	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.048	-0.057	7.947	0.415	0.415	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.015	0.007	10.202	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.834	0.893	12.604	-0.239	-0.239	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.925	-0.969	16.204	0.244	0.244	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.807	-0.891	14.964	0.547	0.547	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.031	-0.023	14.731	0.064	0.064	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.030	-0.010	13.984	0.030	0.030	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.030	0.046	7.712	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.026	-0.022	11.882	0.085	0.085	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.039	-0.004	5.987	0.487	0.487	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.040	0.022	9.125	-0.189	-0.189	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.027	0.008	8.736	0.124	0.124	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.054	-0.027	10.613	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.042	0.008	12.541	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.800	-0.909	15.300	0.042	0.042	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.887	0.969	18.195	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	142	TRP	0	-0.018	-0.017	21.118	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.032	0.025	22.807	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.788	-0.884	25.757	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.782	0.879	26.986	0.042	0.042	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.903	-0.953	29.542	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.014	-0.008	27.521	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.027	-0.007	29.979	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.887	-0.937	23.753	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.888	-0.967	24.405	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.785	0.885	20.487	0.052	0.052	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.867	-0.945	19.293	0.096	0.096	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.058	-0.016	14.959	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.015	-0.005	8.537	0.009	0.009	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.025	-0.032	8.809	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.010	0.016	3.948	-0.014	0.214	0.001	-0.038	-0.192	0.000
156	A	157	ILE	0	-0.029	-0.012	5.993	-0.369	-0.369	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.027	-0.011	3.111	-0.290	0.362	0.097	-0.147	-0.602	0.000
158	A	159	THR	0	-0.010	-0.018	5.914	-0.801	-0.801	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.836	-0.905	6.527	1.207	1.207	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.009	-0.030	6.840	0.199	0.199	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.009	-0.011	8.847	-0.159	-0.159	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.016	-0.010	11.088	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.004	0.025	10.679	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.023	-0.022	6.416	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.824	-0.875	7.752	-0.215	-0.215	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.026	-0.006	9.874	-0.091	-0.091	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.017	-0.009	7.293	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.699	-0.861	4.915	-0.680	-0.680	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.014	0.002	7.062	0.224	0.224	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.073	-0.038	8.900	0.025	0.025	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.772	0.878	6.320	0.897	0.897	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.039	-0.010	7.897	0.228	0.228	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.713	0.828	3.470	-1.595	-1.185	0.583	-0.244	-0.749	0.001
174	A	175	MET	0	0.010	0.027	2.972	-2.045	-1.819	1.775	-0.766	-1.235	-0.002
175	A	176	PRO	0	0.050	0.017	2.192	0.855	-0.457	3.859	0.351	-2.898	0.001
176	A	177	ALA	0	-0.010	-0.019	4.544	-0.921	-0.864	0.007	-0.013	-0.051	0.000
177	A	178	ILE	0	-0.030	-0.012	7.085	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.018	-0.005	9.519	-0.155	-0.155	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.039	-0.034	13.224	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.008	-0.011	16.181	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.908	-0.971	18.603	0.345	0.345	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.848	-0.907	17.818	0.388	0.388	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.744	-0.796	16.397	0.511	0.511	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.755	-0.869	18.280	0.291	0.291	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.787	0.897	20.465	-0.344	-0.344	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.014	-0.032	13.344	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.009	0.006	16.703	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.047	0.056	19.630	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.013	-0.004	22.644	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.077	-0.055	24.027	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.069	-0.001	20.410	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.028	-0.049	23.430	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.847	0.898	19.896	-0.155	-0.155	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.005	0.008	20.669	0.023	0.023	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.805	-0.871	21.336	0.221	0.221	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.002	0.004	16.602	0.034	0.034	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.013	-0.001	16.596	0.051	0.051	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.053	-0.036	16.652	0.050	0.050	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.003	0.010	15.873	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.044	-0.005	11.113	0.085	0.085	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.841	0.922	12.463	-0.486	-0.486	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.027	0.018	10.083	0.142	0.142	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.006	0.002	10.302	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.826	-0.919	12.169	0.251	0.251	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.013	-0.015	13.404	0.019	0.019	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.911	-0.946	14.421	0.126	0.126	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.882	0.967	15.109	-0.394	-0.394	0.000	0.000	0.000	0.000
208	A	209	MET	0	0.004	0.036	7.634	0.083	0.083	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.823	-0.888	12.298	0.036	0.036	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.005	-0.004	10.628	0.031	0.031	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.063	-0.022	12.418	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.002	0.007	12.862	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.012	0.007	10.670	0.070	0.070	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.835	0.896	14.635	0.043	0.043	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.042	-0.003	14.017	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.870	-0.949	15.285	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.051	0.015	9.053	0.017	0.017	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.003	0.012	11.033	0.032	0.032	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.801	0.908	14.225	0.174	0.174	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.794	0.930	16.778	0.102	0.102	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.032	0.013	17.189	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.044	0.018	15.012	0.010	0.010	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.017	0.011	15.514	0.040	0.040	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.819	-0.881	17.835	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.054	0.010	17.335	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.118	-0.083	18.028	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.046	-0.023	12.734	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.045	0.027	12.377	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.043	-0.006	14.620	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.927	0.949	16.552	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.027	0.021	17.609	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.034	-0.012	19.133	0.027	0.027	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.829	-0.885	22.686	-0.072	-0.072	0.000	0.000	0.000	0.000

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