FMO DATABASE

FMODB ID: 1N7VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3786696.916703
FMO2-HF: Nuclear repulsion	3682889.786808
FMO2-HF: Total energy	-103807.129894
FMO2-MP2: Total energy	-104112.47568

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.
-15.659	-7.261	5.124	-3.97	-9.551	-0.026

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 : -0.033 / q_NPA : -0.002

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	0.854	0.911	2.518	-0.686	1.499	2.069	-0.388	-3.866	0.004
4	A	4	ILE	0	0.022	0.013	3.720	-1.113	-1.063	0.010	0.052	-0.112	0.000
5	A	5	ALA	0	0.003	-0.003	7.287	0.499	0.499	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.005	0.003	9.908	-0.207	-0.207	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.013	-0.007	13.710	0.102	0.102	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.004	-0.008	16.226	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.024	0.016	18.203	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.037	0.033	20.692	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.014	-0.001	24.400	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.066	0.028	18.846	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.807	0.898	22.505	0.097	0.097	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.071	-0.023	25.007	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.841	0.891	20.535	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.029	0.032	19.812	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.046	-0.029	19.470	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.029	0.005	17.075	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.017	-0.011	14.797	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.027	0.023	14.427	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.015	-0.018	14.782	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.031	-0.027	9.616	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.011	0.011	9.825	0.110	0.110	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.969	0.989	9.616	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.896	-0.925	11.154	0.687	0.687	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.037	-0.021	7.749	0.492	0.492	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.828	0.920	5.813	0.359	0.359	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.006	0.011	3.891	-0.743	-0.584	0.000	-0.038	-0.121	0.000
29	A	29	ASP	-1	-0.721	-0.850	2.941	-9.521	-8.206	0.494	-0.866	-0.942	-0.009
30	A	30	ILE	0	0.005	0.002	5.588	0.524	0.524	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.026	-0.016	8.260	0.248	0.248	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.013	0.017	10.844	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.032	-0.013	14.185	0.099	0.099	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.020	-0.031	16.719	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.782	-0.872	20.697	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.001	0.005	20.682	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.830	0.907	23.381	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.049	-0.028	24.577	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.754	-0.864	27.339	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.097	0.029	25.558	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.965	0.983	27.277	0.108	0.108	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.810	0.890	28.694	0.103	0.103	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.065	0.034	19.214	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.010	0.009	21.611	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.872	-0.956	20.479	-0.293	-0.293	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.055	0.019	19.951	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.867	-0.915	20.149	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.025	0.000	14.581	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.032	0.015	16.061	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.787	0.871	18.030	0.167	0.167	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.153	-0.078	13.038	0.048	0.048	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.018	0.015	13.561	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.054	-0.038	7.251	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.060	0.051	13.497	0.202	0.202	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.071	-0.054	14.418	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.045	0.048	16.815	0.034	0.034	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.008	-0.026	18.868	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.024	0.004	21.595	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.052	0.016	24.690	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.018	-0.010	26.967	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.899	0.940	30.169	0.069	0.069	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.001	0.011	30.902	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.823	0.897	30.501	0.089	0.089	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.034	-0.025	27.414	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.006	0.012	25.169	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.012	-0.005	20.787	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.034	-0.021	18.542	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.015	0.003	13.281	0.039	0.039	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.015	0.004	12.865	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.010	-0.033	9.886	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.012	-0.001	6.010	0.181	0.181	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.893	-0.943	9.659	-1.596	-1.596	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.933	-0.959	11.845	-0.549	-0.549	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.089	-0.056	15.106	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.819	-0.908	16.200	-0.806	-0.806	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.926	-0.980	18.884	-0.510	-0.510	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.050	-0.019	19.521	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.028	-0.009	21.770	0.043	0.043	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.011	-0.020	22.965	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.018	-0.002	25.694	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.022	0.001	26.764	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.837	-0.913	28.920	-0.153	-0.153	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.010	-0.010	31.041	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.842	-0.913	33.415	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.021	-0.020	34.570	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.872	0.953	29.762	0.172	0.172	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.841	-0.885	29.870	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.755	-0.896	27.635	-0.182	-0.182	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.840	-0.856	26.225	-0.109	-0.109	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.820	0.890	25.269	0.066	0.066	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.001	0.015	22.608	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.010	0.011	19.164	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.764	0.830	19.160	0.354	0.354	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	0.015	16.690	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.874	0.969	16.022	0.801	0.801	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.009	-0.010	11.051	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.044	0.019	9.041	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.009	0.005	10.862	-0.174	-0.174	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.032	-0.010	9.477	0.204	0.204	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.767	-0.848	12.927	-0.415	-0.415	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.011	-0.001	12.573	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.021	0.011	15.470	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.006	0.002	16.856	0.064	0.064	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.018	0.015	18.507	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.054	-0.051	21.034	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.046	0.048	23.644	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.045	-0.032	26.432	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.066	0.025	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.052	0.031	30.248	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.081	-0.044	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.835	0.884	35.874	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.044	0.035	37.236	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.841	-0.891	39.375	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.031	-0.035	39.521	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.795	-0.917	40.072	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.902	0.958	36.106	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.004	-0.006	33.956	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.049	0.028	36.018	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.040	-0.049	33.080	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.749	0.855	29.587	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.004	0.010	32.049	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.031	-0.018	33.808	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.050	-0.042	25.441	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.017	-0.008	27.401	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.762	-0.856	29.811	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.821	0.890	31.881	0.085	0.085	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.006	0.008	24.068	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.011	-0.013	27.112	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.029	-0.029	28.536	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.007	0.006	23.732	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.011	0.016	22.037	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.013	0.021	25.362	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.797	0.897	27.574	0.152	0.152	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.060	-0.042	25.078	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.040	0.040	19.942	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.807	-0.891	20.669	-0.285	-0.285	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.022	0.005	19.344	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.907	0.941	18.732	0.232	0.232	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.024	-0.007	16.628	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.029	-0.011	9.050	0.057	0.057	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.045	0.025	13.655	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.020	-0.019	11.628	0.071	0.071	0.000	0.000	0.000	0.000
143	A	143	TRP	0	0.031	0.007	14.940	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.012	-0.013	12.540	0.073	0.073	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.079	0.016	16.094	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.826	-0.905	18.459	0.097	0.097	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.013	0.000	18.966	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.060	-0.030	23.295	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.053	0.019	25.164	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.014	0.029	24.985	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.013	0.007	23.473	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.777	-0.874	26.049	0.104	0.104	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.026	-0.035	27.758	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.011	0.012	24.294	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.754	-0.833	22.929	0.256	0.256	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.026	-0.017	25.561	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.034	0.058	28.591	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	-0.011	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.035	0.021	32.061	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.834	-0.904	34.004	0.099	0.099	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.901	0.929	37.356	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.036	-0.012	32.221	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.860	0.928	35.764	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.059	0.017	37.613	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.010	0.014	31.962	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.035	0.018	32.576	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	OCS	-1	-0.855	-0.914	27.858	0.048	0.048	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.066	-0.042	29.600	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.004	0.034	32.083	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.906	-0.959	33.745	0.042	0.042	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.866	-0.927	34.487	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.003	-0.007	31.147	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.849	0.914	29.679	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.952	0.982	29.850	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.009	0.000	31.171	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.037	0.008	21.813	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.811	0.896	26.644	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.881	0.944	27.138	0.039	0.039	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.030	-0.015	24.142	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.021	-0.016	21.388	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.941	-0.981	23.790	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.066	-0.012	24.490	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.012	0.001	22.105	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.032	-0.023	18.049	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.005	0.002	16.264	0.038	0.038	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.769	-0.891	16.376	0.244	0.244	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.021	-0.006	11.568	0.039	0.039	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.012	0.000	13.725	0.119	0.119	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.735	0.826	15.359	-0.295	-0.295	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.821	0.918	11.444	-0.492	-0.492	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.054	-0.006	11.031	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.824	0.910	13.114	-0.873	-0.873	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.051	0.035	17.321	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.060	-0.049	20.502	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.799	-0.864	18.908	0.585	0.585	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.935	0.961	22.322	-0.266	-0.266	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.010	0.022	16.978	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.086	-0.055	20.886	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.017	-0.034	17.437	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.027	-0.006	20.130	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.062	0.022	22.474	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.775	-0.844	26.304	0.072	0.072	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.027	-0.038	25.826	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.810	0.880	30.341	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.014	0.010	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.995	0.990	32.421	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.051	0.016	31.956	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.005	-0.004	29.071	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.022	0.017	24.489	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.903	-0.948	27.589	0.245	0.245	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.827	0.915	29.911	-0.137	-0.137	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.011	0.013	27.824	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.055	-0.027	28.873	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.007	-0.011	26.175	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.038	-0.036	25.426	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.753	0.841	19.364	-0.208	-0.208	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.041	0.034	22.830	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.809	-0.856	17.848	0.114	0.114	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.012	-0.021	17.560	0.047	0.047	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.026	0.000	10.914	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.059	-0.003	14.990	0.075	0.075	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.033	0.012	12.952	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.024	0.008	14.970	0.057	0.057	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.034	0.017	14.668	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.021	-0.002	13.973	0.050	0.050	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.005	0.007	8.560	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.009	-0.011	10.203	0.094	0.094	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.915	-0.958	12.070	0.326	0.326	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.829	0.899	6.950	0.419	0.419	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.064	-0.006	7.058	0.165	0.165	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.007	-0.011	4.946	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.803	-0.914	7.436	1.764	1.764	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.115	-0.059	8.534	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.006	0.014	7.783	0.012	0.012	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.035	0.009	12.820	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.803	-0.901	12.749	0.712	0.712	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.060	0.009	14.795	-0.098	-0.098	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.895	0.946	13.134	-0.878	-0.878	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.025	-0.015	15.476	-0.061	-0.061	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.779	0.890	18.448	-0.221	-0.221	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.004	-0.003	21.195	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.008	0.018	20.819	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.833	-0.931	22.854	0.086	0.086	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.903	0.949	24.455	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.031	0.062	22.781	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.021	-0.016	21.047	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.853	-0.945	22.996	0.097	0.097	0.000	0.000	0.000	0.000
248	A	248	HIS	1	0.834	0.893	19.962	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.022	-0.007	16.976	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.038	-0.013	12.877	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.015	0.014	13.550	0.106	0.106	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.009	-0.011	7.538	-0.169	-0.169	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.036	0.025	8.462	0.070	0.070	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.016	0.002	3.017	-0.813	-0.244	1.039	-0.293	-1.315	0.002
255	A	255	PHE	0	0.018	-0.004	3.794	-0.906	-0.564	0.000	-0.071	-0.271	0.000
256	A	256	ASP	-1	-0.839	-0.904	2.663	-2.620	-0.338	1.043	-1.634	-1.691	-0.017
257	A	257	VAL	0	-0.007	0.006	2.594	-1.027	0.469	0.469	-0.732	-1.233	-0.006

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