FMO DATABASE

FMODB ID: NN74Q

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	OptH
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	-3179314.404792
FMO2-HF: Nuclear repulsion	3083695.049741
FMO2-HF: Total energy	-95619.355051
FMO2-MP2: Total energy	-95898.727414

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.
-33.448	-18.434	6.242	-8.586	-12.67	-0.038

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 : 0.014 / q_NPA : 0.022

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	0.013	3.356	-5.187	-1.488	0.007	-2.130	-1.576	0.010
4	A	5	ASN	0	0.085	0.046	4.480	1.644	1.973	0.001	-0.033	-0.297	0.000
5	A	6	SER	0	-0.003	-0.004	5.685	-0.464	-0.464	0.000	0.000	0.000	0.000
6	A	7	MET	0	0.010	-0.010	8.928	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.002	-0.004	11.821	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.019	0.027	14.794	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.890	0.941	17.125	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.094	0.024	18.528	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.010	-0.004	19.579	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.897	0.952	19.492	-0.148	-0.148	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.039	0.024	15.560	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.003	-0.004	18.109	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.030	-0.014	20.957	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.747	0.873	15.543	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.046	-0.079	13.834	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.015	0.003	20.240	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.785	0.895	20.571	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.004	-0.015	23.893	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.045	-0.006	23.492	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.844	-0.871	24.537	0.098	0.098	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.018	0.008	22.221	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.016	-0.024	18.755	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.906	-0.961	21.592	0.119	0.119	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.004	0.022	24.460	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.055	-0.034	20.972	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.052	0.023	20.943	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.033	-0.014	21.098	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.083	-0.033	18.131	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.030	-0.024	16.375	0.025	0.025	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.837	-0.910	16.277	0.209	0.209	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.960	-0.986	16.514	0.179	0.179	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.005	0.016	13.250	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.016	0.009	12.246	0.098	0.098	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.039	-0.016	8.808	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.013	0.006	8.453	-0.161	-0.161	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.027	-0.002	8.029	0.318	0.318	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.098	0.043	6.295	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.027	-0.013	7.130	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.064	-0.022	11.072	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.055	-0.035	11.693	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.005	0.010	11.104	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.946	0.976	13.462	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.069	-0.056	9.421	0.072	0.072	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.037	0.018	13.115	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.006	-0.001	11.636	0.038	0.038	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.000	0.016	14.901	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.035	0.005	16.435	0.014	0.014	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.010	-0.017	19.055	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.017	-0.001	22.219	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.806	-0.902	23.191	0.112	0.112	0.000	0.000	0.000	0.000
53	A	54	GLH	0	-0.096	-0.088	24.201	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.019	0.006	18.029	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.058	-0.028	18.451	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.008	-0.008	17.397	0.020	0.020	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.008	0.022	14.759	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.023	-0.025	14.582	0.024	0.024	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.045	-0.027	4.261	-0.191	0.060	-0.001	-0.080	-0.170	0.000
60	A	61	GLY	0	0.023	-0.018	10.769	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.046	-0.018	11.490	0.024	0.024	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.030	0.037	13.509	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.029	-0.014	16.537	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.002	-0.003	18.964	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	TRP	0	-0.088	-0.043	19.326	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.017	-0.005	20.009	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.905	0.950	23.313	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.042	0.025	25.106	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.852	-0.932	23.562	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.949	-0.966	22.453	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.864	-0.939	21.701	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.047	-0.024	19.425	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.056	-0.024	17.752	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.857	-0.939	16.729	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.021	-0.019	15.130	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.949	1.005	13.675	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.839	0.914	11.306	0.093	0.093	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.081	-0.030	9.997	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.070	-0.054	10.176	0.020	0.020	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.052	0.054	6.680	0.067	0.067	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.077	-0.035	2.569	-3.334	-1.075	1.028	-1.432	-1.855	-0.016
82	A	83	ALA	0	0.033	0.015	6.195	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.877	0.943	8.493	0.151	0.151	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.072	0.026	9.355	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.908	-0.961	11.375	0.127	0.127	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.034	0.030	13.430	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.010	0.000	11.666	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.028	-0.034	14.875	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.948	-0.970	17.950	0.061	0.061	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.946	0.969	12.076	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.017	-0.004	17.826	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.016	0.013	15.242	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.025	0.000	11.130	0.019	0.019	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.956	0.994	16.076	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.899	-0.958	19.192	0.068	0.068	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.005	0.001	16.156	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.009	0.023	14.673	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.041	-0.016	17.145	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.878	0.930	20.419	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.833	0.947	18.266	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.935	0.980	15.503	-0.180	-0.180	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.062	-0.024	13.295	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.023	0.021	12.449	0.038	0.038	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.003	-0.004	7.860	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.023	0.020	9.364	0.051	0.051	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.023	0.009	6.633	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.026	0.032	9.264	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.006	-0.003	8.026	-0.122	-0.122	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.045	-0.027	2.536	-2.089	-0.568	0.938	-0.832	-1.627	-0.003
110	A	111	PHE	0	-0.036	-0.025	4.948	-1.113	-0.998	-0.001	-0.009	-0.103	0.000
111	A	112	GLU	-1	-0.862	-0.925	2.436	-15.333	-11.477	1.393	-2.676	-2.573	-0.031
112	A	113	TRP	0	-0.050	-0.033	6.090	0.439	0.439	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.954	1.013	8.990	0.178	0.178	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.078	-0.060	9.899	0.220	0.220	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.844	-0.920	13.678	-0.297	-0.297	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.003	0.013	17.290	0.040	0.040	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.021	-0.023	18.440	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.058	-0.025	17.793	0.014	0.014	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.942	0.974	11.672	0.398	0.398	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.012	0.016	13.324	0.073	0.073	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.018	0.001	10.834	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.055	0.005	9.352	0.028	0.028	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.029	-0.011	8.606	0.098	0.098	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.009	-0.010	5.820	-0.161	-0.161	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.002	-0.006	8.189	0.207	0.207	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.018	-0.003	10.343	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.878	0.938	12.698	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.940	-0.970	16.388	0.088	0.088	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.864	-0.945	14.523	0.228	0.228	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.076	-0.034	14.358	0.027	0.027	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.026	-0.010	13.151	0.033	0.033	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.072	0.040	7.044	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.053	0.040	11.089	0.036	0.036	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.039	0.008	4.502	-0.060	0.053	-0.001	-0.013	-0.100	0.000
135	A	136	ALA	0	0.038	0.022	8.849	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.028	0.002	8.806	0.131	0.131	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.046	-0.018	10.556	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.067	0.010	12.454	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.828	-0.934	15.088	0.079	0.079	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.939	0.970	18.073	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	142	TRP	0	-0.060	-0.042	20.908	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.042	0.042	22.501	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.817	-0.910	25.321	0.012	0.012	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.891	0.925	26.671	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.932	-0.962	29.646	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.021	0.010	27.608	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.078	-0.041	29.871	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.947	-0.982	24.255	0.048	0.048	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.899	-0.958	24.277	0.053	0.053	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.864	0.933	19.756	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.878	-0.943	18.797	0.108	0.108	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.051	-0.006	14.223	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.023	0.001	8.366	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.023	-0.025	8.636	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.013	0.016	4.051	-0.172	0.060	0.001	-0.034	-0.198	0.000
156	A	157	ILE	0	-0.013	-0.007	6.081	0.063	0.063	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.000	0.007	3.467	-0.586	-0.180	0.556	-0.184	-0.778	0.001
158	A	159	THR	0	-0.019	-0.030	5.891	-0.682	-0.692	-0.001	-0.005	0.016	0.000
159	A	160	ASP	-1	-0.942	-0.972	6.738	0.180	0.180	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.012	-0.016	6.294	0.146	0.146	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.000	0.019	8.540	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.036	-0.010	11.151	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.015	0.026	10.865	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.016	-0.040	6.350	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.834	-0.891	7.675	-0.977	-0.977	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.047	-0.010	9.876	0.004	0.004	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.035	-0.027	7.606	0.044	0.044	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.715	-0.867	4.217	-3.855	-3.682	0.000	-0.016	-0.157	0.000
169	A	170	ASN	0	-0.021	-0.018	7.012	0.072	0.072	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.079	-0.041	8.726	0.146	0.146	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.847	0.919	5.639	1.425	1.425	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.050	-0.010	7.158	0.366	0.366	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.821	0.912	3.482	0.031	0.480	0.250	-0.176	-0.524	0.001
174	A	175	MET	0	0.029	0.037	3.074	-3.977	-3.007	0.435	-0.558	-0.847	-0.003
175	A	176	PRO	0	0.008	-0.010	2.985	0.917	1.551	1.630	-0.393	-1.871	0.003
176	A	177	ALA	0	-0.016	-0.015	4.788	-0.998	-0.981	0.007	-0.015	-0.010	0.000
177	A	178	ILE	0	-0.025	-0.008	7.405	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.017	-0.002	9.902	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.048	-0.049	13.416	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.078	0.023	16.068	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.949	-0.970	18.070	0.128	0.128	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.933	-0.943	16.759	0.206	0.206	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.775	-0.866	15.879	0.244	0.244	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.782	-0.909	18.135	0.164	0.164	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.913	0.969	21.113	-0.143	-0.143	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.016	-0.020	13.353	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.033	-0.019	16.952	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.031	0.027	20.024	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.016	-0.023	23.068	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.028	-0.015	24.500	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.053	0.000	20.261	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.011	-0.004	23.970	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	1.001	0.980	21.182	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.022	-0.013	20.835	0.015	0.015	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.839	-0.918	21.107	0.116	0.116	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.003	0.010	16.905	0.014	0.014	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.001	-0.011	16.610	0.032	0.032	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.079	-0.043	16.441	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.031	-0.005	16.413	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.041	-0.002	11.450	0.049	0.049	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.940	0.963	12.723	-0.182	-0.182	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.004	0.010	10.285	0.079	0.079	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.036	0.013	10.632	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.826	-0.927	12.566	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.020	-0.007	13.577	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.925	-0.952	14.581	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.889	0.949	15.408	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.042	0.001	8.222	0.014	0.014	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.841	-0.928	12.532	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.047	-0.033	10.745	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.076	-0.028	12.572	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.023	0.020	13.008	0.019	0.019	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.013	0.006	11.303	0.031	0.031	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.923	0.961	15.122	-0.093	-0.093	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.046	0.004	15.074	0.020	0.020	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.967	-0.988	15.850	0.077	0.077	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.041	0.023	9.660	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.008	0.005	10.850	0.026	0.026	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.866	0.931	14.433	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.873	0.953	16.977	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.030	0.016	17.074	0.016	0.016	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.064	0.026	14.638	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.009	0.001	15.373	0.040	0.040	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.850	-0.899	17.838	0.128	0.128	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.093	0.022	17.281	0.028	0.028	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.125	-0.065	17.726	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.044	-0.014	12.754	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.041	0.022	12.528	0.011	0.011	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.091	-0.025	14.964	-0.054	-0.054	0.000	0.000	0.000	0.000
230	A	231	ARG	1	1.002	1.005	17.226	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.033	0.000	18.086	0.008	0.008	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.128	-0.046	19.428	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.902	-0.960	23.050	-0.047	-0.047	0.000	0.000	0.000	0.000

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