FMO DATABASE

FMODB ID: VQ5Z1

Calculation Name: 2VOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 2VOA

Chain ID: A

ChEMBL ID:

UniProt ID: O29675

Base Structure: X-ray

Registration Date: 2023-09-21

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	257
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3776760.762082
FMO2-HF: Nuclear repulsion	3672954.06047
FMO2-HF: Total energy	-103806.701612
FMO2-MP2: Total energy	-104112.170899

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-12.569	-5.869	8.672	-5.319	-10.052	-0.022

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.011

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	3	LYS	1	0.870	0.920	2.292	-1.746	0.569	2.915	-1.373	-3.857	0.006
4	A	4	ILE	0	0.015	0.007	3.683	-0.201	-0.120	0.015	0.043	-0.139	0.000
5	A	5	ALA	0	0.016	0.003	7.469	0.453	0.453	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.009	0.009	10.003	-0.162	-0.162	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.018	-0.017	13.785	0.114	0.114	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.001	0.007	16.199	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.029	0.016	18.258	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.021	0.024	20.753	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.008	0.009	24.539	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.048	0.014	19.236	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.826	0.914	22.883	0.118	0.118	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.074	-0.028	25.652	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.839	0.902	20.587	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.046	0.034	20.165	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.048	-0.028	19.769	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.044	-0.007	17.321	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.017	-0.009	15.152	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.028	0.021	14.645	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.002	-0.009	14.692	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.028	-0.018	9.417	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.023	0.009	10.297	0.099	0.099	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.971	0.985	9.824	0.058	0.058	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.923	-0.946	10.682	0.782	0.782	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.062	-0.035	7.381	0.499	0.499	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.814	0.914	5.441	-0.132	-0.132	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.015	0.006	4.429	-0.541	-0.487	-0.001	-0.011	-0.043	0.000
29	A	29	ASP	-1	-0.721	-0.846	3.533	-7.860	-7.402	0.036	-0.259	-0.235	-0.001
30	A	30	ILE	0	0.001	0.000	6.366	0.493	0.493	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.033	-0.021	8.910	0.163	0.163	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.022	0.012	11.351	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.016	-0.016	14.662	0.104	0.104	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.017	-0.029	17.009	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.792	-0.885	20.972	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.006	0.011	21.097	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.833	0.920	23.730	0.065	0.065	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.060	-0.032	25.230	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.792	-0.880	27.903	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.139	0.048	26.683	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.975	0.987	27.805	0.120	0.120	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.779	0.881	29.445	0.113	0.113	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.044	0.024	19.816	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.003	0.006	22.383	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.863	-0.952	21.301	-0.297	-0.297	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.044	0.021	20.772	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.859	-0.921	20.636	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.007	-0.004	15.281	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.045	0.020	16.655	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.793	0.884	18.320	0.144	0.144	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.136	-0.062	13.317	0.046	0.046	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.006	0.008	13.846	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.054	-0.046	7.785	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.063	0.048	14.221	0.196	0.196	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.055	-0.043	15.284	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.047	0.049	17.740	0.045	0.045	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.015	-0.033	19.716	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.017	0.003	22.402	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.049	0.014	25.342	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.002	0.004	27.606	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.949	0.953	30.533	0.087	0.087	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.035	-0.019	31.678	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.870	0.934	30.327	0.118	0.118	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.047	-0.032	27.449	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.013	0.012	25.568	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.018	-0.013	21.076	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.005	-0.008	19.170	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.011	-0.006	13.941	0.023	0.023	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.018	-0.001	13.286	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.001	-0.024	10.764	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.002	0.009	6.697	0.198	0.198	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.909	-0.951	10.344	-1.515	-1.515	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.961	-0.972	12.646	-0.552	-0.552	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.083	-0.044	15.661	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.867	-0.932	17.132	-0.764	-0.764	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.940	-0.976	19.744	-0.558	-0.558	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.033	-0.019	20.170	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.034	-0.014	22.332	0.050	0.050	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.028	-0.004	23.499	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.002	0.000	25.930	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.002	0.001	27.171	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.866	-0.927	29.072	-0.207	-0.207	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.009	0.000	31.268	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.850	-0.915	33.778	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.031	-0.020	34.836	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.891	0.943	29.673	0.214	0.214	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.829	-0.875	30.167	-0.143	-0.143	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.816	-0.928	28.145	-0.220	-0.220	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.858	-0.879	26.723	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.837	0.907	25.651	0.127	0.127	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.018	0.025	22.926	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.011	0.011	19.444	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.765	0.826	19.324	0.429	0.429	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.022	17.085	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.962	1.012	16.393	0.798	0.798	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.020	-0.005	11.657	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.059	0.030	9.877	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.031	-0.015	10.621	-0.239	-0.239	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.060	-0.024	9.006	0.117	0.117	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.775	-0.847	12.959	-0.502	-0.502	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.005	-0.003	12.706	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.004	-0.003	15.510	0.073	0.073	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.010	0.015	17.077	0.058	0.058	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.040	0.023	18.706	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.056	-0.046	21.475	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.025	0.028	24.025	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.030	-0.019	26.580	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.054	0.015	29.563	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.042	0.026	30.594	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.072	-0.048	34.158	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.957	0.972	36.197	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.027	0.019	37.327	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.910	-0.939	39.437	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.072	-0.047	39.365	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.816	-0.925	40.691	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.902	0.948	36.318	0.041	0.041	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.007	-0.009	34.097	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.077	0.038	36.211	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.055	-0.056	33.334	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.772	0.864	29.766	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.010	0.003	32.169	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.007	-0.001	33.669	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.069	-0.047	25.759	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.004	-0.005	27.373	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.763	-0.851	29.772	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.816	0.893	31.811	0.129	0.129	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.014	0.000	24.044	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.024	-0.008	27.076	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.039	-0.030	28.415	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.009	0.015	23.677	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.009	0.009	21.973	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.025	0.029	24.941	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.800	0.901	27.235	0.205	0.205	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.041	-0.044	24.948	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.007	0.020	19.648	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.815	-0.890	20.072	-0.377	-0.377	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.018	-0.001	18.935	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.905	0.942	18.471	0.285	0.285	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.008	16.074	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.004	8.789	0.043	0.043	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.053	0.030	13.329	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.014	-0.014	11.017	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.026	0.013	14.381	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.022	-0.020	12.890	0.037	0.037	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.070	0.022	16.298	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.844	-0.915	18.734	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.012	-0.006	19.222	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.058	-0.022	23.616	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.037	0.018	25.265	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.006	0.024	24.854	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.020	0.011	23.697	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.770	-0.867	25.737	0.034	0.034	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.019	-0.026	27.701	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.008	0.005	24.491	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.775	-0.850	23.116	0.128	0.128	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.005	-0.005	25.728	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.011	0.034	28.617	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	-0.012	30.337	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.058	0.028	32.043	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.875	-0.928	34.054	0.061	0.061	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.873	0.917	36.928	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.018	0.003	32.290	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.892	0.944	35.549	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.047	0.015	37.628	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.004	0.012	32.018	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.030	0.022	32.759	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	OCS	-1	-0.844	-0.912	28.168	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.068	-0.045	29.600	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.032	0.059	31.989	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.939	-0.979	33.661	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.859	-0.930	34.467	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.001	-0.005	31.067	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.817	0.896	29.645	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.972	0.988	29.817	0.028	0.028	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.012	0.007	31.226	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.037	0.009	21.526	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.813	0.881	26.455	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.878	0.945	27.359	0.093	0.093	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.028	-0.013	24.036	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.011	-0.015	21.303	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.933	-0.965	23.370	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.071	-0.018	24.159	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.024	-0.002	21.718	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.033	-0.030	17.968	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.004	-0.003	15.866	0.050	0.050	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.807	-0.894	16.283	0.017	0.017	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.024	-0.011	11.444	0.059	0.059	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.027	0.009	14.059	0.104	0.104	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.759	0.841	15.417	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.840	0.929	11.318	-0.209	-0.209	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.062	-0.018	10.948	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.833	0.914	13.678	-0.631	-0.631	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.046	0.033	17.489	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.066	-0.046	20.506	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.792	-0.866	19.355	0.467	0.467	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.934	0.962	22.443	-0.221	-0.221	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.037	0.026	17.569	0.024	0.024	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.064	-0.027	21.166	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.020	-0.040	17.474	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.018	0.008	20.103	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.053	0.027	22.350	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.769	-0.842	26.259	0.033	0.033	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.012	-0.033	25.856	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.784	0.861	30.277	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.018	0.014	31.670	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	1.006	0.999	32.287	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.052	0.011	31.806	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.003	0.008	28.939	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.019	0.012	24.226	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.903	-0.944	27.189	0.219	0.219	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.826	0.908	29.458	-0.102	-0.102	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.014	0.018	27.608	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.064	-0.039	28.657	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.014	-0.008	25.947	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.030	-0.028	25.428	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.771	0.852	19.134	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.023	0.015	22.838	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.811	-0.859	18.196	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.009	-0.016	17.295	0.047	0.047	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.010	-0.008	10.805	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.051	-0.006	14.634	0.062	0.062	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.020	0.011	12.612	-0.086	-0.086	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.027	0.003	14.590	0.070	0.070	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.031	0.013	14.416	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.014	0.001	13.511	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.010	0.010	8.147	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.003	-0.004	9.836	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.911	-0.953	11.710	0.115	0.115	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.857	0.936	6.733	0.559	0.559	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.088	-0.014	6.919	0.117	0.117	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.027	0.000	5.010	0.062	0.062	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.829	-0.923	7.360	1.943	1.943	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.100	-0.059	8.563	-0.286	-0.286	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.006	0.012	8.094	0.051	0.051	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.028	0.015	12.513	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.803	-0.904	12.491	0.648	0.648	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.044	-0.005	14.565	-0.087	-0.087	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.934	0.975	12.988	-0.853	-0.853	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.015	-0.005	15.381	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.781	0.893	18.307	-0.169	-0.169	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.004	-0.008	20.999	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.022	0.014	20.737	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.854	-0.946	22.800	0.079	0.079	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.914	0.957	24.534	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.033	0.057	22.755	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.008	-0.019	20.915	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.851	-0.943	22.917	0.044	0.044	0.000	0.000	0.000	0.000
248	A	248	HIS	1	0.840	0.903	19.927	0.008	0.008	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.043	-0.016	16.933	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.041	-0.009	12.786	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.017	0.005	13.387	0.100	0.100	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.009	-0.009	7.100	-0.206	-0.206	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.038	0.027	8.385	0.188	0.188	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.010	0.001	2.706	-1.030	-0.478	1.223	-0.330	-1.445	0.001
255	A	255	PHE	0	0.010	-0.008	4.024	0.179	0.491	-0.001	-0.052	-0.259	0.000
256	A	256	ASP	-1	-0.887	-0.946	2.569	-3.355	-0.987	1.431	-1.883	-1.915	-0.020
257	A	257	VAL	0	-0.001	0.007	2.095	0.527	1.087	3.054	-1.454	-2.159	-0.008

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