FMO DATABASE

FMODB ID: YVZ72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3774589.060211
FMO2-HF: Nuclear repulsion	3670783.140955
FMO2-HF: Total energy	-103805.919256
FMO2-MP2: Total energy	-104111.366388

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.
-11.405	-4.887	9.223	-5.734	-10.004	-0.017

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 : -0.023 / q_NPA : -0.014

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	0.873	0.932	2.012	-1.311	0.629	3.383	-1.791	-3.532	0.008
4	A	4	ILE	0	0.012	0.003	3.988	0.112	0.252	0.005	-0.030	-0.114	0.000
5	A	5	ALA	0	0.015	0.003	7.768	0.343	0.343	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.006	0.011	10.215	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.023	-0.023	13.971	0.101	0.101	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.003	0.006	16.318	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.034	0.019	18.613	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.033	0.027	21.029	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.005	-0.002	24.806	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.055	0.023	20.088	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.897	0.950	23.622	0.131	0.131	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.082	-0.032	26.238	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.845	0.907	20.832	0.055	0.055	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.041	0.032	20.774	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.045	-0.020	20.388	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.044	-0.004	17.347	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.014	-0.016	15.815	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.028	0.022	15.289	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.010	-0.014	15.264	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.021	-0.015	9.247	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.014	0.000	10.948	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.932	0.964	10.371	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.979	-0.967	10.424	0.749	0.749	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.084	-0.050	7.320	0.392	0.392	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.915	0.967	5.816	-0.767	-0.767	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.025	0.000	5.284	-0.419	-0.419	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.720	-0.848	4.608	-6.013	-6.016	-0.001	-0.016	0.020	0.000
30	A	30	ILE	0	0.001	0.004	7.247	0.424	0.424	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.026	-0.018	9.699	0.080	0.080	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.033	0.006	12.218	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.016	-0.015	15.318	0.091	0.091	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.018	-0.027	17.438	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.854	-0.922	21.505	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.007	0.011	21.974	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.863	0.929	24.488	0.104	0.104	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.073	-0.038	26.187	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.890	-0.945	28.782	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.160	0.061	28.113	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.977	0.990	28.695	0.126	0.126	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.839	0.924	30.308	0.120	0.120	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.055	0.026	20.693	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.015	0.004	23.130	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.877	-0.952	22.140	-0.299	-0.299	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.045	0.023	21.583	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.935	-0.985	21.319	-0.144	-0.144	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.005	-0.011	16.148	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.062	0.038	17.398	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.877	0.945	18.996	0.139	0.139	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.132	-0.056	14.050	0.049	0.049	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.008	0.008	14.458	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.057	-0.047	8.586	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.062	0.040	15.010	0.168	0.168	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.050	-0.041	16.159	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.046	0.046	18.630	0.044	0.044	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.021	-0.042	20.624	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.020	0.013	23.309	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.035	0.004	26.205	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.006	0.002	28.494	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.952	0.964	31.400	0.101	0.101	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.052	-0.029	32.545	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.945	0.982	30.870	0.132	0.132	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.054	-0.028	28.005	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.007	0.006	26.378	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.011	-0.008	21.702	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.005	-0.009	20.033	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.008	-0.004	14.696	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.018	-0.002	14.127	0.035	0.035	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.016	-0.035	11.655	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.001	0.014	7.538	0.196	0.196	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.922	-0.957	10.738	-1.350	-1.350	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.955	-0.968	13.542	-0.524	-0.524	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.084	-0.045	16.620	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.876	-0.934	18.078	-0.691	-0.691	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.966	-0.981	20.566	-0.562	-0.562	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.031	-0.017	21.327	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.048	-0.021	23.473	0.051	0.051	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.040	0.003	24.477	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.000	-0.013	26.676	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.001	0.003	27.904	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.876	-0.927	29.712	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.002	-0.003	32.007	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.854	-0.929	34.400	-0.168	-0.168	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.026	-0.016	35.270	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.907	0.948	30.409	0.237	0.237	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.820	-0.858	30.446	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.852	-0.942	28.862	-0.238	-0.238	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.914	-0.930	27.403	-0.190	-0.190	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.862	0.933	26.106	0.166	0.166	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.011	0.019	23.687	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.009	0.015	20.127	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.753	0.816	20.182	0.469	0.469	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.037	0.025	18.161	0.039	0.039	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.986	1.014	16.377	0.818	0.818	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.026	0.002	12.639	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.063	0.031	9.736	-0.166	-0.166	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.025	-0.014	10.844	-0.240	-0.240	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.067	-0.026	9.057	0.094	0.094	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.796	-0.852	12.967	-0.545	-0.545	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.015	0.001	13.529	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.011	0.001	16.318	0.084	0.084	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.011	0.008	17.711	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.034	0.019	19.200	0.030	0.030	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.029	-0.029	21.671	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.031	0.026	24.232	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.027	-0.012	26.692	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.057	0.024	29.638	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.021	30.550	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.065	-0.034	34.033	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.958	0.964	36.049	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.029	0.037	37.016	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.910	-0.935	39.166	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.078	-0.062	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.838	-0.934	40.628	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.906	0.945	36.342	0.071	0.071	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.003	-0.005	33.914	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.069	0.033	36.172	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.061	-0.070	33.424	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.769	0.863	29.560	0.080	0.080	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.012	0.000	32.233	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.025	0.007	33.753	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.053	-0.035	25.942	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.001	-0.005	27.229	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.786	-0.877	29.933	-0.148	-0.148	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.821	0.898	32.059	0.159	0.159	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.018	0.001	24.247	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.031	0.008	27.440	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.033	-0.024	28.500	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.017	0.016	24.413	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.011	0.005	22.424	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.006	0.008	24.937	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.822	0.916	27.230	0.238	0.238	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.050	-0.040	25.029	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.001	0.021	19.693	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.839	-0.899	19.973	-0.440	-0.440	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.028	-0.001	18.939	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.910	0.950	18.481	0.340	0.340	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.005	16.088	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.002	8.900	0.028	0.028	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.052	0.028	13.334	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.012	-0.015	11.311	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.032	0.016	14.806	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.033	-0.027	13.378	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.057	0.013	16.475	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.857	-0.902	18.815	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.005	-0.015	19.157	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.043	-0.020	23.497	0.022	0.022	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.017	0.009	24.955	0.010	0.010	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.005	0.022	24.431	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.010	0.006	23.194	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.815	-0.909	25.212	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.015	-0.027	27.085	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.001	0.010	23.701	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.780	-0.865	22.288	0.020	0.020	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.001	-0.001	24.611	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.002	0.033	27.472	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	-0.016	29.040	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.054	0.022	30.667	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.883	-0.943	32.866	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.885	0.941	35.746	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.019	0.001	31.231	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.898	0.942	34.719	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.056	0.021	36.844	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.002	0.012	31.639	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.024	0.019	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	OCS	-1	-0.837	-0.924	27.693	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.087	-0.050	29.067	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.036	0.052	31.380	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.942	-0.981	33.253	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.854	-0.926	34.101	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.004	-0.004	30.797	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.823	0.914	29.274	0.018	0.018	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.980	0.990	29.489	0.067	0.067	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.003	0.001	31.018	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.036	0.013	21.144	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.839	0.897	26.313	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.888	0.958	27.337	0.129	0.129	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.017	-0.010	24.173	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.013	-0.012	21.328	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.940	-0.966	23.352	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.072	-0.017	24.192	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.018	0.002	21.707	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.026	-0.032	18.009	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.005	-0.003	15.842	0.055	0.055	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.785	-0.884	16.281	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.014	-0.012	11.251	0.068	0.068	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.029	0.006	14.082	0.094	0.094	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.776	0.855	14.999	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.867	0.947	11.551	0.023	0.023	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.051	-0.009	11.002	0.030	0.030	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.827	0.913	12.780	-0.429	-0.429	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.045	0.033	17.140	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.056	-0.042	20.508	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.814	-0.885	18.625	0.357	0.357	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.916	0.954	21.299	-0.179	-0.179	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.045	0.028	16.062	0.024	0.024	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.049	-0.019	19.689	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.013	-0.032	16.553	0.032	0.032	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.028	0.004	19.237	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.056	0.029	21.178	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.768	-0.857	25.414	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.008	-0.038	25.557	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.795	0.884	29.696	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.016	0.018	30.719	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	1.012	1.003	31.355	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.034	0.007	30.668	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.010	0.010	27.907	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.014	0.012	23.117	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.907	-0.952	25.945	0.181	0.181	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.830	0.915	28.038	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.012	0.014	26.187	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.058	-0.038	27.226	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.014	-0.009	24.819	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.017	-0.019	24.455	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.750	0.844	18.223	0.059	0.059	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.019	0.014	21.915	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.795	-0.867	17.810	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.008	-0.014	16.847	0.039	0.039	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.008	-0.007	10.481	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.048	-0.007	14.442	0.049	0.049	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.016	0.014	12.624	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.022	-0.002	14.573	0.072	0.072	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.031	0.010	14.406	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.006	0.007	13.465	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.003	0.005	8.061	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.007	-0.005	9.823	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.938	-0.971	11.690	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.891	0.957	6.708	1.153	1.153	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.086	-0.010	6.898	0.046	0.046	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.018	-0.003	5.079	0.128	0.128	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.823	-0.925	6.762	1.679	1.679	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.089	-0.046	8.323	-0.400	-0.400	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.011	0.008	6.164	0.098	0.098	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.024	0.017	11.290	-0.097	-0.097	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.823	-0.913	11.448	0.486	0.486	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.051	0.002	13.423	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.977	0.986	12.856	-0.691	-0.691	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.011	0.004	14.711	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.773	0.890	17.745	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.016	-0.016	19.970	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.011	0.021	20.258	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.880	-0.951	22.237	0.064	0.064	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.916	0.949	24.332	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.043	0.063	22.496	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.008	-0.015	20.684	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.863	-0.949	22.718	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	HIS	1	0.854	0.912	19.599	0.086	0.086	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.051	-0.022	16.143	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.028	0.002	12.369	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.013	0.000	12.664	0.096	0.096	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.008	-0.006	6.154	-0.178	-0.178	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.029	0.020	7.780	0.239	0.239	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.008	-0.004	2.280	-1.668	-0.920	1.709	-0.502	-1.955	0.000
255	A	255	PHE	0	0.009	-0.008	4.001	0.741	1.086	0.000	-0.054	-0.290	0.000
256	A	256	ASP	-1	-0.883	-0.941	2.543	-3.868	-1.485	1.534	-1.923	-1.993	-0.020
257	A	257	VAL	0	-0.031	-0.017	2.245	0.010	0.975	2.593	-1.418	-2.140	-0.005

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