FMO DATABASE

FMODB ID: 6YRKZ

Calculation Name: 2AEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AEG

Chain ID: A

ChEMBL ID:

UniProt ID: A9CLP4

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3168876.262098
FMO2-HF: Nuclear repulsion	3071351.129401
FMO2-HF: Total energy	-97525.132697
FMO2-MP2: Total energy	-97808.941234

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.
-27.279	-9.204	13.488	-12.157	-19.403	-0.069

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 : 0.025 / q_NPA : 0.045

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	LEU	0	0.018	0.009	2.568	-3.455	1.460	0.158	-2.642	-2.431	0.010
4	A	5	TYR	0	-0.012	0.013	3.371	-1.721	-0.035	0.183	-0.660	-1.209	-0.004
5	A	6	ARG	1	0.811	0.872	5.652	-0.626	-0.616	-0.001	-0.006	-0.003	0.000
6	A	7	MET	0	-0.006	0.026	9.060	0.155	0.155	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.777	-0.893	11.508	0.186	0.186	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.831	-0.930	14.823	0.188	0.188	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.872	0.912	16.754	-0.194	-0.194	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.959	-0.968	20.055	0.122	0.122	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.048	0.023	16.518	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.020	-0.002	19.590	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.052	0.034	21.128	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	LYS	1	1.004	1.000	20.854	-0.175	-0.175	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.016	-0.018	18.066	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.031	-0.008	19.576	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.002	0.006	21.622	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.867	-0.915	24.117	0.100	0.100	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.044	-0.015	22.163	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.842	-0.927	24.133	0.056	0.056	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.000	-0.003	23.460	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.004	-0.001	23.661	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.043	-0.009	18.733	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.031	-0.020	23.145	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.028	-0.010	16.981	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.032	0.020	17.444	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.018	-0.016	18.218	0.023	0.023	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.002	0.005	15.834	0.021	0.021	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.008	-0.020	12.024	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.056	0.019	9.564	0.125	0.125	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.052	0.016	7.568	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.007	-0.018	7.509	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.011	-0.016	7.561	0.134	0.134	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.806	-0.874	9.852	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.024	0.039	12.047	0.065	0.065	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.004	0.001	13.046	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.040	0.009	11.804	0.019	0.019	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.059	-0.018	12.179	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.010	-0.009	11.935	0.079	0.079	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.005	0.004	14.476	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.786	0.878	16.586	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.006	-0.014	18.205	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.008	-0.014	21.100	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.006	0.010	24.206	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.908	-0.958	26.483	0.033	0.033	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.037	-0.019	26.622	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.832	0.922	26.364	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.908	0.944	21.624	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.015	-0.002	21.508	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.013	0.012	18.427	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.018	-0.005	18.424	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.050	0.045	16.059	0.049	0.049	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.006	0.003	14.710	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.812	0.854	14.359	0.111	0.111	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.084	-0.025	4.100	-0.622	-0.051	0.036	-0.162	-0.445	0.001
56	A	57	GLY	0	0.004	-0.011	10.325	-0.128	-0.128	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.011	0.014	10.888	0.059	0.059	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.048	0.029	12.905	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.011	-0.028	14.362	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.058	-0.034	14.156	0.035	0.035	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.059	0.015	17.330	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.002	-0.007	20.465	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.026	-0.012	15.419	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.030	0.005	17.935	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.844	0.906	20.435	0.093	0.093	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.971	0.996	20.526	0.150	0.150	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.022	-0.007	20.482	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.046	0.026	22.604	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.813	-0.902	25.759	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.035	0.025	24.771	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.791	0.876	23.744	0.124	0.124	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.034	0.001	27.950	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.846	-0.910	30.239	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.870	0.942	27.216	0.110	0.110	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.057	-0.034	31.128	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.861	0.938	34.108	0.058	0.058	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.039	0.028	35.316	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.903	0.965	34.868	0.065	0.065	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.031	0.029	37.594	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.904	0.937	36.630	0.056	0.056	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.003	0.008	37.473	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.010	-0.016	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.767	-0.881	34.378	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.021	0.000	31.465	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.033	-0.022	30.106	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.747	-0.830	29.976	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.094	-0.057	28.590	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.002	-0.005	24.738	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.779	0.863	24.975	0.046	0.046	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.035	-0.020	25.722	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.810	-0.890	21.622	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.072	-0.042	20.433	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.779	-0.845	15.666	-0.247	-0.247	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.908	0.953	11.766	0.455	0.455	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.044	0.031	12.639	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.084	-0.050	8.318	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.007	-0.019	5.395	0.038	0.038	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.030	-0.020	2.358	-5.514	-3.493	2.181	-1.963	-2.240	-0.019
99	A	100	VAL	0	0.024	0.019	5.497	0.223	0.223	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.837	0.914	7.365	-0.264	-0.264	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.936	0.965	9.024	0.195	0.195	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.104	0.039	11.888	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.030	0.019	14.707	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.054	-0.023	13.988	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.052	0.008	16.991	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.069	-0.027	14.603	0.030	0.030	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.045	0.007	11.285	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.042	-0.023	16.181	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.923	0.978	19.379	0.066	0.066	0.000	0.000	0.000	0.000
110	A	111	TRP	0	-0.020	-0.018	16.289	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.051	0.028	14.275	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.048	0.038	18.354	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.041	0.005	19.931	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.839	-0.921	20.765	0.032	0.032	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.066	-0.043	17.602	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.767	0.894	16.032	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.082	-0.024	13.523	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.051	0.020	12.764	0.011	0.011	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.011	-0.005	7.969	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.005	0.017	9.575	0.104	0.104	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.038	-0.023	5.766	0.089	0.133	-0.001	-0.001	-0.042	0.000
122	A	123	THR	0	0.031	0.007	9.070	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.019	0.014	8.565	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.000	-0.010	2.819	-0.465	0.200	1.961	-0.781	-1.845	-0.003
125	A	126	ALA	0	-0.003	-0.001	3.620	-0.837	-0.543	0.005	-0.061	-0.237	0.000
126	A	127	GLU	-1	-0.815	-0.923	2.473	-9.913	-5.055	2.612	-3.359	-4.110	-0.046
127	A	128	PRO	0	-0.016	-0.005	4.442	0.354	0.430	-0.001	-0.008	-0.067	0.000
128	A	129	ASP	-1	-0.715	-0.818	7.601	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.010	-0.019	10.419	0.032	0.032	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.020	0.004	13.366	0.022	0.022	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.009	-0.036	14.724	0.031	0.031	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.861	0.951	15.298	0.154	0.154	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.002	0.011	17.045	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.907	-0.979	20.375	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.035	-0.003	22.018	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.006	-0.009	19.689	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.031	-0.016	14.763	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.007	-0.013	10.676	0.025	0.025	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.006	0.024	11.899	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.019	-0.023	6.945	-0.278	-0.278	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.029	0.018	8.089	0.138	0.138	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.007	-0.016	7.186	-0.226	-0.226	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.016	0.000	6.270	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.015	-0.003	8.791	0.213	0.213	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.933	0.958	11.061	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.763	-0.867	13.172	0.181	0.181	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.907	-0.960	15.454	0.119	0.119	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.062	-0.013	17.793	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.760	0.864	13.118	-0.217	-0.217	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.054	-0.057	14.707	0.021	0.021	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.071	-0.034	12.497	0.053	0.053	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.054	-0.009	8.940	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.036	0.009	10.279	0.056	0.056	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.045	0.018	3.311	-1.348	-0.359	0.691	-0.552	-1.128	-0.005
155	A	156	ALA	0	0.016	0.011	7.870	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.029	-0.013	9.614	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.024	-0.028	11.093	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.019	-0.003	12.707	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.024	-0.013	15.276	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.015	0.016	17.961	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.018	0.000	20.837	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	163	TRP	0	0.016	-0.002	19.573	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.876	0.929	21.781	0.035	0.035	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.025	-0.025	20.387	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.043	0.033	22.422	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.844	0.940	13.686	0.150	0.150	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.876	0.926	17.861	0.089	0.089	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.036	0.005	21.306	0.013	0.013	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.816	0.898	23.851	0.080	0.080	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.811	-0.904	22.625	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.015	0.029	25.937	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.053	-0.026	24.927	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.033	-0.036	22.309	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.018	-0.017	23.854	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.786	-0.846	19.395	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.722	-0.828	18.549	0.027	0.027	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.067	-0.026	14.768	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.029	0.007	8.989	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.042	0.015	8.548	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.005	0.010	2.589	-1.378	-1.296	2.944	-0.730	-2.296	0.002
181	A	182	LEU	0	0.007	0.012	6.275	-0.349	-0.349	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.042	-0.013	2.743	-0.965	-0.325	0.338	-0.281	-0.696	0.000
183	A	184	THR	0	-0.019	-0.024	5.806	-0.238	-0.238	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.835	-0.905	7.818	0.544	0.544	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.002	0.003	8.308	0.047	0.047	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.051	0.010	9.780	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.867	-0.936	12.258	0.116	0.116	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.028	0.006	11.500	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.009	-0.012	6.333	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.908	0.953	9.599	-0.177	-0.177	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.030	-0.015	11.532	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.059	-0.013	8.888	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.070	-0.053	4.005	-0.468	-0.369	-0.001	-0.010	-0.088	0.000
194	A	195	GLU	-1	-0.889	-0.953	8.844	0.178	0.178	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.890	0.961	6.463	0.298	0.298	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.042	-0.041	4.816	-0.218	-0.218	0.000	0.000	0.000	0.000
197	A	198	MET	0	0.024	0.059	4.587	0.277	0.438	-0.001	-0.010	-0.149	0.000
198	A	199	PRO	0	-0.014	-0.011	2.179	-1.375	-0.569	2.382	-0.886	-2.302	-0.005
199	A	200	VAL	0	-0.015	0.004	4.105	-0.098	0.060	0.002	-0.045	-0.115	0.000
200	A	201	LEU	0	-0.028	-0.029	5.884	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.020	-0.006	8.622	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.010	-0.015	11.639	0.037	0.037	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.035	-0.021	14.235	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.900	0.940	17.165	-0.136	-0.136	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.835	-0.919	19.611	0.127	0.127	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.839	-0.904	15.513	0.196	0.196	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.056	-0.041	14.656	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.815	-0.908	16.842	0.101	0.101	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.009	0.013	18.890	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.029	-0.018	12.726	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.038	0.005	17.092	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.832	0.905	19.066	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.018	0.041	21.149	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.060	0.029	21.474	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.055	0.013	14.007	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.869	-0.932	19.919	0.032	0.032	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.906	-0.961	21.875	0.073	0.073	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.037	0.000	17.417	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.783	0.893	15.810	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.001	-0.004	15.732	0.010	0.010	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.065	-0.006	13.168	0.009	0.009	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.031	-0.021	11.679	0.027	0.027	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.929	0.966	12.273	-0.188	-0.188	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.022	0.013	10.360	0.018	0.018	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.017	-0.009	9.561	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.039	0.010	12.263	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.004	-0.034	14.197	0.034	0.034	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.921	-0.938	15.416	0.126	0.126	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.055	-0.016	13.185	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.033	-0.015	8.493	0.023	0.023	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.061	0.032	12.335	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.012	-0.003	11.494	0.020	0.020	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.006	-0.007	12.038	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.020	-0.009	12.502	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.875	0.911	11.844	0.069	0.069	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.779	-0.817	11.862	0.014	0.014	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.042	0.012	12.299	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.002	-0.008	11.187	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.006	-0.010	11.966	0.036	0.036	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.076	-0.036	12.765	0.044	0.044	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.017	-0.007	12.301	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.016	0.024	12.957	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.044	-0.004	14.700	-0.004	-0.004	0.000	0.000	0.000	0.000

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