FMO DATABASE

FMODB ID: N1V4Q

Calculation Name: 3KY7-A-Xray320

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3KY7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6GHJ5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2555845.742961
FMO2-HF: Nuclear repulsion	2461768.863723
FMO2-HF: Total energy	-94076.879238
FMO2-MP2: Total energy	-94348.013197

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
-4.117	-2.66	1.913	-1.789	-1.579	-0.012

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.042

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	2	LYS	1	0.903	0.987	3.846	2.020	2.823	-0.006	-0.414	-0.381	-0.001
4	A	3	ILE	0	-0.010	-0.018	7.136	0.003	0.003	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.779	-0.880	10.673	-0.377	-0.377	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.043	-0.085	14.115	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.021	0.034	17.510	0.031	0.031	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.014	0.004	20.481	0.015	0.015	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.040	-0.025	23.331	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.040	-0.031	25.242	0.014	0.014	0.000	0.000	0.000	0.000
11	A	10	PRO	0	-0.002	0.006	22.324	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.805	-0.912	22.439	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.126	-0.053	23.989	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.007	-0.011	18.128	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.887	-0.923	19.875	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.057	-0.035	20.993	0.010	0.010	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.004	-0.006	17.459	0.011	0.011	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.013	0.021	14.868	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.045	-0.021	15.599	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.006	-0.011	17.579	0.012	0.012	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.045	0.040	17.128	0.004	0.004	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.063	-0.025	15.116	0.019	0.019	0.000	0.000	0.000	0.000
23	A	22	MET	0	0.038	-0.007	12.238	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.975	0.967	11.552	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.883	0.962	11.204	-0.087	-0.087	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.053	0.011	6.466	0.110	0.110	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.026	0.005	7.607	0.175	0.175	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.954	-0.968	9.772	0.214	0.214	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.082	-0.037	8.115	0.027	0.027	0.000	0.000	0.000	0.000
30	A	29	ASN	0	-0.039	-0.021	6.818	0.266	0.266	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.918	0.975	3.304	-1.951	-1.584	0.043	-0.108	-0.302	0.000
32	A	31	LEU	0	0.038	0.015	2.749	-0.143	0.056	1.876	-1.250	-0.825	-0.011
33	A	32	GLN	0	-0.036	-0.021	5.383	0.213	0.267	0.000	-0.003	-0.051	0.000
34	A	33	ILE	0	0.009	0.014	8.485	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.002	-0.004	11.333	0.111	0.111	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.008	0.009	14.292	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.072	0.031	17.078	0.015	0.015	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.003	-0.002	19.702	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.085	0.026	23.528	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.894	0.937	24.862	0.091	0.091	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.923	-0.952	24.825	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.094	-0.108	21.319	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.003	0.025	27.548	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.035	-0.015	30.055	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.054	-0.020	32.497	0.007	0.007	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.912	0.950	35.679	0.054	0.054	0.000	0.000	0.000	0.000
47	A	46	HIS	0	0.029	0.031	36.927	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.054	0.015	33.394	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.027	-0.024	33.639	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.017	0.003	28.706	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.874	-0.946	31.541	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.860	-0.948	34.153	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	52	TYR	0	-0.026	-0.024	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.015	0.033	38.952	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	TYR	0	0.023	0.001	39.174	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.050	-0.020	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.034	-0.012	43.520	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.013	-0.009	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.071	-0.041	42.919	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.009	0.014	38.857	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.063	0.002	36.452	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.030	-0.023	33.483	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.006	0.006	26.704	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.851	0.913	31.405	0.079	0.079	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.017	0.004	29.205	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.950	-0.981	28.104	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.013	-0.001	27.735	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.032	0.012	23.446	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.007	-0.013	23.317	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	69	ASN	0	-0.028	-0.016	23.512	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.014	0.009	21.339	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.053	-0.034	18.993	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.943	-0.969	18.745	-0.188	-0.188	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.802	-0.825	19.402	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.101	-0.038	15.548	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.972	-0.989	14.372	-0.315	-0.315	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.046	-0.021	14.479	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.021	-0.007	13.024	0.033	0.033	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.914	-0.967	15.565	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	79	GLN	0	-0.061	-0.026	11.546	0.037	0.037	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.051	-0.011	12.014	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.784	0.875	12.547	0.519	0.519	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.049	0.043	14.404	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.014	-0.006	14.778	0.035	0.035	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.018	0.023	18.833	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.084	-0.031	19.693	0.004	0.004	0.000	0.000	0.000	0.000
87	A	86	OCS	-1	-0.819	-0.921	23.844	-0.141	-0.141	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.028	-0.032	27.142	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.069	-0.037	29.826	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.069	0.052	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.935	-0.981	23.895	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	91	PRO	0	-0.041	-0.009	24.402	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.029	0.010	16.377	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.008	-0.009	20.700	0.020	0.020	0.000	0.000	0.000	0.000
95	A	94	HIS	0	0.051	0.013	17.768	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.021	-0.005	17.816	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.957	0.994	17.724	0.247	0.247	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.034	0.009	15.219	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.051	-0.036	13.362	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.945	-0.972	12.797	-0.353	-0.353	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.061	0.014	12.438	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.100	-0.039	9.110	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.890	0.931	7.589	0.153	0.153	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.005	0.028	7.525	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.847	-0.934	5.303	-2.569	-2.569	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.126	-0.082	6.377	-0.280	-0.280	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.020	0.009	8.978	0.207	0.207	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.053	0.027	11.819	0.023	0.023	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.000	-0.009	13.496	0.036	0.036	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.033	0.009	17.832	0.022	0.022	0.000	0.000	0.000	0.000
111	A	110	CYS	0	-0.072	-0.042	20.222	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.014	0.012	22.918	0.013	0.013	0.000	0.000	0.000	0.000
113	A	112	HIS	0	-0.022	-0.013	26.608	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	TYR	0	0.018	0.013	27.802	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.914	-0.960	31.893	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.005	0.000	33.206	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.048	0.015	27.245	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.755	-0.863	30.764	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.819	-0.925	29.975	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.775	0.870	29.870	0.093	0.093	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.016	0.017	24.845	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.774	0.849	25.199	0.121	0.121	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.056	-0.018	25.870	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	123	HIS	0	-0.086	-0.061	25.543	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.010	0.011	21.752	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.025	-0.022	20.598	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.011	0.000	17.659	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.882	-0.925	17.409	-0.356	-0.356	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.758	-0.823	20.565	-0.166	-0.166	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.077	-0.046	18.824	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.016	0.041	23.148	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	MET	0	-0.032	-0.035	22.365	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.015	-0.020	25.574	0.005	0.005	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.961	-0.969	28.984	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	134	TYR	0	-0.022	0.004	27.249	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.005	-0.001	31.266	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.018	-0.021	26.811	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.027	-0.018	30.789	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.050	0.024	28.125	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.031	0.016	24.476	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.830	-0.939	21.919	-0.154	-0.154	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.010	-0.012	21.204	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.010	0.004	21.377	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.143	0.074	18.109	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.029	0.026	16.936	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.060	-0.031	17.037	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	MET	0	-0.009	-0.009	16.648	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.006	0.019	11.871	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.947	-0.958	12.547	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.041	-0.030	13.654	0.009	0.009	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.017	0.014	9.701	0.019	0.019	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.054	0.026	8.280	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.858	0.950	9.076	0.148	0.148	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.059	-0.038	10.885	0.084	0.084	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.026	0.009	4.407	0.084	0.118	0.000	-0.014	-0.020	0.000
156	A	155	PRO	0	-0.107	-0.053	6.769	0.127	0.127	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.031	-0.017	7.176	0.304	0.304	0.000	0.000	0.000	0.000
158	A	157	NME	0	0.007	0.027	8.618	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	169	ACE	0	0.046	0.016	24.311	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	SER	0	-0.061	-0.045	24.947	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	171	ASP	-1	-0.821	-0.897	28.759	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	172	GLY	0	0.004	-0.007	31.489	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	LEU	0	-0.038	-0.013	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.002	0.003	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.914	-0.955	29.198	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.046	-0.019	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	PRO	0	-0.032	-0.010	35.192	0.000	0.000	0.000	0.000	0.000	0.000
168	A	178	GLN	0	0.011	-0.003	30.587	0.005	0.005	0.000	0.000	0.000	0.000
169	A	179	TYR	0	0.032	0.001	36.314	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	180	THR	0	0.021	0.011	35.888	0.003	0.003	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.899	0.975	38.051	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	182	PRO	0	0.058	0.019	40.007	0.000	0.000	0.000	0.000	0.000	0.000
173	A	183	ARG	1	0.969	0.973	43.412	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.896	-0.945	45.396	0.004	0.004	0.000	0.000	0.000	0.000
175	A	185	PHE	0	0.011	-0.002	43.834	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	LYS	1	0.957	0.979	47.003	0.002	0.002	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.059	0.033	49.536	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.068	-0.029	45.866	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	189	THR	0	0.015	0.000	46.693	0.001	0.001	0.000	0.000	0.000	0.000
180	A	190	VAL	0	-0.055	-0.019	42.388	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	191	PRO	0	-0.011	-0.010	43.231	0.000	0.000	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.838	-0.921	45.365	0.008	0.008	0.000	0.000	0.000	0.000
183	A	193	VAL	0	-0.007	0.003	43.988	0.001	0.001	0.000	0.000	0.000	0.000
184	A	194	LEU	0	-0.020	0.007	40.146	0.002	0.002	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.050	-0.031	42.362	0.002	0.002	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.053	-0.047	44.864	0.001	0.001	0.000	0.000	0.000	0.000
187	A	197	GLY	0	0.013	0.016	43.487	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	ASN	0	-0.026	-0.004	44.438	0.001	0.001	0.000	0.000	0.000	0.000
189	A	199	HIS	0	0.088	0.008	39.298	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	200	ALA	0	0.059	0.059	41.429	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	ASN	0	0.014	-0.012	43.507	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	202	ILE	0	-0.043	-0.010	39.392	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.904	-0.952	38.118	0.016	0.016	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.001	0.003	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	205	TRP	0	0.049	0.016	40.464	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.919	0.951	35.754	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	207	HIS	0	-0.012	-0.007	39.107	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.896	-0.958	40.078	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	209	GLN	0	-0.037	-0.019	40.446	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	210	LYS	1	0.817	0.912	33.468	0.005	0.005	0.000	0.000	0.000	0.000
201	A	211	LEU	0	0.017	0.043	38.877	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	212	ILE	0	-0.003	-0.002	41.498	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	213	ARG	1	0.871	0.937	38.978	0.006	0.006	0.000	0.000	0.000	0.000
204	A	214	THR	0	0.017	-0.003	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	215	TYR	0	0.016	0.005	39.877	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	216	ASN	0	-0.042	-0.042	43.482	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.898	0.947	39.596	0.015	0.015	0.000	0.000	0.000	0.000
208	A	218	ARG	1	0.815	0.880	33.313	0.035	0.035	0.000	0.000	0.000	0.000
209	A	219	PRO	0	0.096	0.051	39.455	0.000	0.000	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.754	-0.856	37.103	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	221	LEU	0	-0.045	-0.044	33.942	0.000	0.000	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.028	-0.006	37.789	0.002	0.002	0.000	0.000	0.000	0.000
213	A	223	GLU	-1	-0.933	-0.962	40.849	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	224	LYS	1	0.837	0.944	35.111	0.036	0.036	0.000	0.000	0.000	0.000
215	A	225	TYR	0	0.012	0.008	36.262	0.000	0.000	0.000	0.000	0.000	0.000
216	A	226	PRO	0	-0.007	0.002	37.789	0.000	0.000	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.037	-0.018	40.726	0.002	0.002	0.000	0.000	0.000	0.000
218	A	228	THR	0	0.048	0.036	42.384	0.001	0.001	0.000	0.000	0.000	0.000
219	A	229	ASN	0	-0.009	-0.033	45.054	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	230	ALA	0	0.017	0.012	46.331	0.000	0.000	0.000	0.000	0.000	0.000
221	A	231	ASP	-1	-0.715	-0.873	42.415	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	232	LYS	1	0.941	0.965	45.646	0.008	0.008	0.000	0.000	0.000	0.000
223	A	233	GLN	0	0.034	0.029	48.471	0.000	0.000	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.017	0.001	45.032	0.000	0.000	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.008	-0.010	44.603	0.000	0.000	0.000	0.000	0.000	0.000
226	A	236	GLU	-1	-0.964	-0.977	48.542	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.943	0.956	51.704	0.001	0.001	0.000	0.000	0.000	0.000
228	A	238	TYR	0	0.028	0.037	48.158	0.000	0.000	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.958	0.967	50.214	0.011	0.011	0.000	0.000	0.000	0.000
230	A	240	ILE	0	-0.020	-0.004	52.814	0.000	0.000	0.000	0.000	0.000	0.000
231	A	241	GLY	0	-0.023	-0.012	54.477	0.000	0.000	0.000	0.000	0.000	0.000
232	A	242	LEU	0	-0.067	-0.031	50.551	0.000	0.000	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.876	0.955	54.909	0.005	0.005	0.000	0.000	0.000	0.000
234	A	244	NME	0	0.031	0.027	56.701	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )