FMO DATABASE

FMODB ID: ZVGKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3172371.184425
FMO2-HF: Nuclear repulsion	3074845.318393
FMO2-HF: Total energy	-97525.866032
FMO2-MP2: Total energy	-97809.699456

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.
-27.89	-10.9	17.658	-13.406	-21.241	-0.087

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 : 0.013 / q_NPA : 0.046

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	0.022	0.020	2.904	-2.335	1.719	0.025	-2.192	-1.887	0.007
4	A	5	TYR	0	-0.017	0.003	3.620	-1.361	0.053	0.167	-0.511	-1.069	-0.003
5	A	6	ARG	1	0.816	0.880	5.632	-0.760	-0.753	-0.001	-0.007	0.001	0.000
6	A	7	MET	0	0.009	0.033	8.830	0.202	0.202	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.720	-0.850	11.382	0.286	0.286	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.811	-0.912	14.701	0.224	0.224	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.828	0.888	16.616	-0.245	-0.245	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.850	-0.913	20.102	0.149	0.149	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.034	0.003	16.287	0.020	0.020	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.059	0.023	19.507	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.034	0.023	21.044	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.892	0.946	20.300	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.012	-0.012	17.916	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.019	-0.003	19.145	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.031	-0.009	21.156	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.839	-0.901	23.403	0.114	0.114	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.039	-0.017	21.597	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.789	-0.877	23.576	0.051	0.051	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.030	-0.013	23.069	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.010	-0.001	23.304	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.039	-0.017	18.498	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.015	-0.011	22.946	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.026	-0.005	16.667	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.019	0.014	17.310	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.015	-0.018	17.977	0.027	0.027	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.005	-0.005	15.648	0.023	0.023	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.007	-0.023	12.193	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.048	0.003	9.664	0.136	0.136	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.070	0.009	7.532	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.016	-0.019	7.687	-0.157	-0.157	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.028	0.001	7.669	0.154	0.154	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.773	-0.855	10.117	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.032	0.036	12.065	0.068	0.068	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.012	0.009	13.277	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.039	0.007	11.961	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.052	-0.007	11.973	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.006	-0.016	12.009	0.071	0.071	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.034	0.020	14.450	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.762	0.852	15.844	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.011	-0.016	17.933	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.013	-0.033	20.815	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.017	-0.015	23.934	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.912	-0.957	26.445	0.031	0.031	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.023	-0.006	26.232	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.839	0.909	26.167	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.840	0.924	20.646	-0.137	-0.137	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.015	-0.006	21.304	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.025	-0.013	18.337	0.017	0.017	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.020	0.009	17.982	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.050	0.049	16.093	0.047	0.047	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.015	0.007	14.804	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.793	0.842	14.411	0.172	0.172	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.081	-0.024	4.253	-0.401	0.078	0.015	-0.136	-0.357	0.001
56	A	57	GLY	0	0.034	0.000	10.187	-0.147	-0.147	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.008	0.022	10.484	0.089	0.089	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.039	0.026	12.829	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.016	-0.013	14.362	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.057	-0.034	14.054	0.044	0.044	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.044	0.018	17.217	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.012	-0.003	20.749	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.027	0.000	15.954	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.025	0.003	18.187	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.821	0.893	20.914	0.120	0.120	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.994	1.000	21.120	0.180	0.180	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.036	-0.009	20.880	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.064	0.029	22.988	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.814	-0.893	26.100	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.031	0.020	25.180	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.775	0.871	24.083	0.159	0.159	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.036	0.011	28.354	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.866	-0.929	30.634	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.890	0.943	27.401	0.145	0.145	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.040	-0.018	31.436	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.826	0.922	34.317	0.076	0.076	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.044	0.018	35.453	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.901	0.965	35.290	0.084	0.084	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.046	0.028	37.923	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.886	0.943	36.764	0.074	0.074	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.038	0.022	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.001	-0.027	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.741	-0.849	34.801	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.032	0.003	31.579	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.057	-0.035	30.345	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.774	-0.853	30.067	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.067	-0.042	29.048	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.017	-0.016	25.212	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.789	0.865	25.284	0.067	0.067	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.041	-0.022	26.213	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.803	-0.887	21.768	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.067	-0.041	20.653	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.785	-0.856	15.869	-0.321	-0.321	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.839	0.921	12.340	0.548	0.548	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.022	0.022	13.026	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.081	-0.047	8.501	-0.108	-0.108	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.003	-0.012	5.414	0.180	0.180	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.039	-0.020	2.380	-5.026	-3.177	2.277	-1.910	-2.216	-0.018
99	A	100	VAL	0	0.014	0.011	5.242	0.260	0.291	-0.001	-0.001	-0.029	0.000
100	A	101	ARG	1	0.805	0.901	7.305	-0.331	-0.331	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.951	0.966	9.093	0.174	0.174	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.065	0.026	11.462	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.034	0.015	14.307	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.041	-0.017	14.277	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.043	0.004	16.988	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.073	-0.026	14.969	0.036	0.036	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.060	0.014	11.638	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.025	-0.017	16.120	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.905	0.962	19.145	0.092	0.092	0.000	0.000	0.000	0.000
110	A	111	TRP	0	-0.012	-0.012	16.154	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.024	0.015	14.443	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.033	0.029	18.233	0.017	0.017	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.026	0.016	19.359	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.792	-0.898	20.352	0.032	0.032	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.035	-0.038	17.538	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.760	0.894	15.667	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.107	-0.037	12.947	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.060	0.025	12.242	0.010	0.010	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.001	0.002	7.875	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.003	0.014	9.326	0.116	0.116	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.043	-0.025	5.539	0.055	0.110	-0.001	-0.003	-0.051	0.000
122	A	123	THR	0	-0.009	-0.023	8.838	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.004	0.003	8.469	-0.177	-0.177	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.005	-0.022	2.788	-0.378	0.041	2.839	-0.987	-2.271	-0.003
125	A	126	ALA	0	0.017	0.015	3.403	-0.879	-0.508	0.013	-0.091	-0.293	0.000
126	A	127	GLU	-1	-0.803	-0.914	2.408	-11.781	-6.455	3.316	-3.989	-4.653	-0.058
127	A	128	PRO	0	-0.014	-0.013	4.663	0.494	0.558	-0.001	-0.007	-0.056	0.000
128	A	129	ASP	-1	-0.733	-0.831	7.783	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.016	-0.016	10.674	0.046	0.046	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.001	0.002	13.632	0.032	0.032	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.019	-0.027	14.686	0.041	0.041	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.816	0.918	15.667	0.179	0.179	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.021	0.022	17.258	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.901	-0.973	20.697	-0.147	-0.147	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.030	-0.003	22.943	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.005	-0.009	19.812	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.027	-0.011	15.023	0.016	0.016	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.006	-0.002	10.864	0.031	0.031	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.002	0.020	12.248	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.029	-0.027	6.899	-0.386	-0.386	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.026	0.026	8.286	0.163	0.163	0.000	0.000	0.000	0.000
142	A	143	TRP	0	0.011	-0.006	7.064	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.003	-0.007	6.314	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.035	0.012	8.374	0.302	0.302	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.925	0.963	10.610	-0.385	-0.385	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.800	-0.884	13.025	0.262	0.262	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.905	-0.965	15.003	0.180	0.180	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.040	-0.011	17.466	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.799	0.890	12.514	-0.317	-0.317	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.053	-0.049	14.418	0.014	0.014	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.080	-0.036	12.214	0.059	0.059	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.032	0.005	8.623	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.044	0.007	9.787	0.032	0.032	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.030	0.007	3.206	-1.628	-0.609	1.002	-0.658	-1.363	-0.007
155	A	156	ALA	0	0.021	0.014	7.521	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.018	0.001	9.260	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.013	-0.025	10.635	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.026	-0.001	12.384	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.003	0.000	15.134	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.023	0.024	17.814	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.006	-0.025	20.653	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	163	TRP	0	0.042	0.004	19.408	0.007	0.007	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.842	0.924	21.486	0.059	0.059	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.019	-0.019	20.408	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.031	0.027	22.578	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.827	0.932	13.765	0.245	0.245	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.865	0.920	18.044	0.155	0.155	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.026	0.006	21.240	0.018	0.018	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.843	0.913	23.972	0.121	0.121	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.805	-0.898	22.088	-0.119	-0.119	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.013	0.026	25.519	0.011	0.011	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.051	-0.028	25.051	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.020	-0.022	22.134	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.001	-0.024	23.539	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.788	-0.848	19.063	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.748	-0.845	18.634	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.044	-0.006	14.685	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.015	-0.006	9.202	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.020	0.003	8.256	-0.096	-0.096	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.023	-0.003	2.141	-1.486	-1.421	3.507	-1.042	-2.531	-0.001
181	A	182	LEU	0	0.012	0.010	6.181	-0.364	-0.364	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.054	-0.028	2.622	-0.929	-0.318	0.456	-0.329	-0.738	0.001
183	A	184	THR	0	-0.033	-0.043	5.803	-0.473	-0.473	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.804	-0.892	7.718	0.678	0.678	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.020	0.002	8.028	0.051	0.051	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.064	0.002	9.581	-0.150	-0.150	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.846	-0.919	11.726	0.177	0.177	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.029	0.005	11.275	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.003	-0.005	6.032	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.867	0.923	9.193	-0.315	-0.315	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.033	-0.014	11.361	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.074	-0.015	9.452	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.065	-0.053	3.902	-0.368	-0.262	0.000	-0.013	-0.093	0.000
194	A	195	GLU	-1	-0.883	-0.946	8.470	0.218	0.218	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.902	0.968	6.896	0.604	0.604	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.046	-0.044	4.672	-0.169	-0.112	-0.001	-0.004	-0.051	0.000
197	A	198	MET	0	0.039	0.082	4.148	-0.519	-0.359	-0.001	-0.021	-0.138	0.000
198	A	199	PRO	0	0.000	-0.002	2.044	-1.230	-0.556	4.039	-1.440	-3.274	-0.006
199	A	200	VAL	0	-0.027	0.000	3.910	-0.560	-0.331	0.008	-0.065	-0.172	0.000
200	A	201	LEU	0	-0.017	-0.023	5.729	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.038	-0.005	8.350	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.013	-0.018	11.197	0.047	0.047	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.019	-0.013	13.996	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.882	0.938	16.869	-0.177	-0.177	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.817	-0.909	19.288	0.178	0.178	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.790	-0.882	14.819	0.323	0.323	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.050	-0.036	14.127	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.769	-0.876	16.245	0.121	0.121	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.001	0.010	18.438	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.040	-0.024	12.551	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.040	-0.003	16.394	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.837	0.906	18.459	-0.124	-0.124	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.031	0.048	20.461	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.067	0.026	21.196	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.044	0.012	13.818	0.012	0.012	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.862	-0.935	19.680	0.065	0.065	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.923	-0.954	21.690	0.103	0.103	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.024	-0.006	17.305	0.015	0.015	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.792	0.894	15.692	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.018	-0.012	15.629	0.029	0.029	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.018	0.004	12.908	0.016	0.016	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.027	-0.012	11.615	0.050	0.050	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.891	0.956	11.734	-0.285	-0.285	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.049	0.014	10.273	0.057	0.057	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.021	-0.006	9.262	-0.081	-0.081	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.051	0.012	12.133	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.019	-0.032	13.904	0.064	0.064	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.870	-0.923	15.185	0.218	0.218	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.061	-0.033	13.597	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.043	-0.029	8.448	0.079	0.079	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.045	0.023	12.142	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.019	-0.008	10.995	0.053	0.053	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.016	0.001	11.917	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.029	-0.031	12.221	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.865	0.894	11.744	0.081	0.081	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.749	-0.793	11.568	0.033	0.033	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.040	0.017	12.330	-0.076	-0.076	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.011	-0.008	11.955	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.014	-0.007	12.160	0.043	0.043	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.068	-0.037	12.625	0.054	0.054	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.006	-0.009	12.343	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.011	0.022	13.105	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.044	-0.005	14.803	-0.009	-0.009	0.000	0.000	0.000	0.000

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