FMO DATABASE

FMODB ID: 2N59R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3168304.47163
FMO2-HF: Nuclear repulsion	3070780.640384
FMO2-HF: Total energy	-97523.831246
FMO2-MP2: Total energy	-97807.733151

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.
-27.552	-11.046	15.987	-12.766	-19.723	-0.075

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 : 0.035 / 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	0.021	0.008	2.414	-2.905	1.738	0.232	-2.571	-2.304	0.010
4	A	5	TYR	0	0.002	0.024	3.244	-2.575	-1.112	0.119	-0.625	-0.956	-0.003
5	A	6	ARG	1	0.798	0.884	5.593	0.625	0.625	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.014	0.022	8.585	0.042	0.042	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.880	-0.963	11.160	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.835	-0.940	14.319	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.911	0.939	16.169	0.085	0.085	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.984	-0.982	19.593	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.072	0.041	16.407	0.020	0.020	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.011	-0.006	19.342	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.034	0.019	20.837	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.970	0.982	20.223	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.050	-0.039	17.679	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.035	-0.009	19.481	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.013	0.015	21.425	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.932	-0.961	24.238	0.093	0.093	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.052	-0.023	22.150	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.876	-0.935	24.090	0.045	0.045	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.024	-0.014	23.504	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.004	0.005	23.728	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.040	-0.002	19.075	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.030	-0.019	23.286	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.025	-0.010	17.125	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.025	0.013	17.620	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.041	-0.017	18.210	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.024	0.011	15.622	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.003	-0.022	12.183	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.079	0.045	9.639	0.020	0.020	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.062	0.008	7.909	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.017	-0.003	7.302	-0.281	-0.281	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.010	-0.020	7.571	0.199	0.199	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.828	-0.894	9.852	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.007	0.014	12.113	0.044	0.044	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.005	0.000	13.241	0.034	0.034	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.044	0.013	11.972	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.054	-0.017	12.523	0.007	0.007	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.014	-0.008	12.012	0.071	0.071	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.013	0.011	14.488	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.871	0.946	16.601	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.002	-0.011	18.181	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.004	-0.004	21.190	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.020	0.008	24.243	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.939	-0.963	26.640	0.060	0.060	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.045	-0.020	26.812	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.923	0.963	26.431	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.958	0.977	21.481	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.025	-0.020	21.436	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.006	0.014	18.487	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.033	-0.007	18.345	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.035	0.032	16.212	0.021	0.021	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.009	0.007	14.711	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.845	0.896	14.489	0.109	0.109	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.078	-0.027	4.349	-0.495	-0.073	0.009	-0.099	-0.332	0.000
56	A	57	GLY	0	0.001	-0.014	10.136	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.019	0.003	10.700	0.040	0.040	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.035	0.026	12.720	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.026	-0.062	14.263	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.066	-0.036	14.061	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.072	0.020	17.263	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.011	-0.011	20.427	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.024	-0.008	15.550	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.033	0.010	18.183	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.961	0.986	20.387	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.977	0.997	20.398	0.039	0.039	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.022	-0.007	20.501	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.047	0.022	22.595	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.933	-0.976	25.728	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.040	0.030	24.823	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.808	0.895	23.882	0.075	0.075	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.042	-0.003	27.944	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.848	-0.912	29.978	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.869	0.947	27.058	0.075	0.075	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.076	-0.041	30.866	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.882	0.945	34.103	0.025	0.025	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.042	0.033	35.366	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.896	0.963	34.375	0.049	0.049	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.031	0.026	37.606	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.898	0.933	36.340	0.039	0.039	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.004	-0.004	37.450	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.006	-0.010	33.561	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.794	-0.899	34.322	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.024	0.000	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.013	0.007	30.043	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.814	-0.893	29.884	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.077	-0.052	28.474	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.004	-0.005	24.657	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.819	0.917	24.882	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.046	-0.026	25.601	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.829	-0.912	21.643	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.068	-0.041	20.438	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.770	-0.819	15.553	-0.120	-0.120	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.907	0.949	11.517	0.482	0.482	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.046	0.035	12.488	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.086	-0.049	8.376	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.004	-0.003	5.094	0.137	0.137	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.024	-0.011	2.187	-6.544	-4.536	3.501	-2.793	-2.715	-0.034
99	A	100	VAL	0	0.019	0.029	5.358	0.053	0.083	-0.001	-0.001	-0.028	0.000
100	A	101	ARG	1	0.855	0.935	7.227	-1.144	-1.144	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.939	0.965	9.032	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.110	0.042	12.074	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.017	0.015	14.668	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.066	-0.027	13.769	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.058	0.010	16.968	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.052	-0.020	14.459	0.012	0.012	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.043	0.009	10.906	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.048	-0.022	16.074	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.938	0.985	19.289	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	111	TRP	0	-0.018	-0.015	15.808	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.042	0.018	14.094	0.024	0.024	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.040	0.029	18.491	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.046	0.010	20.061	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.870	-0.942	20.878	0.142	0.142	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.052	-0.025	17.726	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.775	0.901	16.147	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.068	-0.022	13.553	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.031	0.012	12.905	0.071	0.071	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.008	0.002	7.930	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.003	0.014	9.432	0.079	0.079	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.036	-0.021	5.148	0.031	0.031	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.045	0.012	8.533	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.009	0.009	7.457	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.012	-0.004	2.100	-1.072	-0.167	2.589	-1.164	-2.330	-0.009
125	A	126	ALA	0	-0.008	-0.005	3.592	0.122	0.424	0.002	-0.047	-0.257	0.000
126	A	127	GLU	-1	-0.873	-0.956	2.636	-8.013	-2.859	1.624	-3.030	-3.748	-0.039
127	A	128	PRO	0	-0.030	-0.011	4.366	0.377	0.452	-0.001	-0.007	-0.067	0.000
128	A	129	ASP	-1	-0.759	-0.886	7.563	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.037	-0.030	10.435	0.027	0.027	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.011	0.008	13.341	0.031	0.031	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.007	-0.019	14.839	0.034	0.034	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.855	0.937	15.395	0.206	0.206	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.017	0.007	17.048	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.893	-0.970	20.343	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.034	-0.002	21.992	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.003	-0.002	19.897	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.007	-0.009	14.876	0.030	0.030	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.046	-0.027	10.686	0.030	0.030	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.010	0.025	12.120	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.010	-0.001	7.623	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.023	0.012	8.350	0.175	0.175	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.004	-0.016	7.249	-0.554	-0.554	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.009	-0.003	6.150	0.407	0.407	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.019	-0.004	7.550	-0.151	-0.151	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.936	0.958	9.777	0.036	0.036	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.752	-0.830	12.150	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.909	-0.968	14.215	-0.175	-0.175	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.063	-0.015	16.572	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.840	0.925	11.909	0.257	0.257	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.068	-0.092	13.647	0.026	0.026	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.056	-0.023	11.900	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.062	-0.015	8.077	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.032	0.008	10.097	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.042	0.017	3.004	-0.839	0.300	0.307	-0.494	-0.952	-0.006
155	A	156	ALA	0	0.022	0.010	8.207	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.020	-0.016	9.700	0.110	0.110	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.022	-0.025	11.272	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.016	-0.007	12.904	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.029	-0.021	15.473	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.010	0.006	18.059	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.025	-0.006	21.025	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.003	-0.019	19.317	0.010	0.010	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.906	0.958	21.588	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.027	-0.028	20.182	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.050	0.040	22.263	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.859	0.958	13.588	0.115	0.115	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.936	0.953	18.788	0.126	0.126	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.047	0.013	21.181	0.012	0.012	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.845	0.915	23.163	0.116	0.116	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.857	-0.927	23.476	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.006	0.026	25.807	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.058	-0.034	24.775	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.035	-0.032	22.099	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.016	-0.013	23.704	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.827	-0.898	19.243	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.788	-0.868	18.883	0.054	0.054	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.065	-0.029	14.611	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.015	-0.004	8.665	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.043	0.013	8.773	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.006	0.012	2.748	-1.461	-2.455	4.441	-0.765	-2.682	0.004
181	A	182	LEU	0	0.012	-0.001	6.439	-0.206	-0.206	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.042	-0.009	2.718	-0.583	0.070	0.347	-0.292	-0.707	0.001
183	A	184	THR	0	-0.016	-0.025	5.794	-0.686	-0.686	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.850	-0.925	7.845	1.248	1.248	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.020	-0.006	8.407	0.081	0.081	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.076	0.034	9.888	-0.143	-0.143	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.901	-0.970	12.351	0.208	0.208	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.066	-0.014	11.599	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.018	-0.016	6.460	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.978	0.995	9.672	-0.322	-0.322	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.042	-0.026	11.609	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.045	0.002	9.006	-0.060	-0.060	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.013	-0.018	4.346	-0.713	-0.638	-0.001	-0.004	-0.069	0.000
194	A	195	GLU	-1	-0.896	-0.961	8.835	0.468	0.468	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.890	0.962	6.378	-0.513	-0.513	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.048	-0.065	5.576	-0.216	-0.216	0.000	0.000	0.000	0.000
197	A	198	MET	0	0.014	0.068	4.736	0.173	0.318	-0.001	-0.008	-0.135	0.000
198	A	199	PRO	0	-0.012	-0.010	2.500	-0.419	-0.058	2.817	-0.817	-2.362	0.001
199	A	200	VAL	0	-0.013	0.002	4.464	-1.161	-1.036	0.003	-0.049	-0.079	0.000
200	A	201	LEU	0	-0.027	-0.029	5.641	0.043	0.043	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.027	-0.010	8.856	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.008	-0.018	11.355	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.013	-0.003	14.002	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.973	0.989	17.165	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.847	-0.912	19.560	0.142	0.142	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.836	-0.908	15.562	0.288	0.288	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.055	-0.055	14.898	0.018	0.018	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.865	-0.946	17.117	0.146	0.146	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.010	0.008	19.198	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.027	-0.019	12.881	0.014	0.014	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.054	0.006	17.431	0.009	0.009	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.867	0.934	19.446	-0.147	-0.147	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.020	0.045	21.413	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.055	0.028	21.559	0.016	0.016	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.039	0.002	14.167	0.015	0.015	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.925	-0.967	19.954	0.202	0.202	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.932	-0.973	21.846	0.188	0.188	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.035	-0.001	17.463	0.021	0.021	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.921	0.964	15.824	-0.197	-0.197	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.019	-0.012	15.710	0.066	0.066	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.060	-0.001	13.471	0.011	0.011	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.029	-0.019	11.681	0.081	0.081	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.919	0.959	12.495	-0.379	-0.379	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.003	0.013	10.714	0.042	0.042	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.012	-0.007	9.232	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.019	-0.004	12.424	0.007	0.007	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.039	-0.005	14.031	0.025	0.025	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.925	-0.935	15.295	0.062	0.062	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.050	-0.020	12.777	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.031	-0.013	7.899	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.075	0.040	11.532	0.036	0.036	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.022	-0.007	11.121	-0.104	-0.104	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.001	-0.007	11.582	0.053	0.053	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.041	-0.025	12.418	0.028	0.028	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.947	0.978	12.003	0.196	0.196	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.801	-0.845	12.041	-0.459	-0.459	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.031	0.010	12.478	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.011	-0.006	11.091	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.014	-0.013	12.053	0.070	0.070	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.070	-0.030	12.898	0.069	0.069	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.013	-0.023	12.309	-0.087	-0.087	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.036	0.035	12.818	0.027	0.027	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.053	-0.004	14.702	0.027	0.027	0.000	0.000	0.000	0.000

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