FMO DATABASE

FMODB ID: 9GYR2

Calculation Name: 4RCT-A-Xray322

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 4RCT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F9M9

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	348
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5759594.468317
FMO2-HF: Nuclear repulsion	5617981.871878
FMO2-HF: Total energy	-141612.596439
FMO2-MP2: Total energy	-142025.041277

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:ACE )

Summations of interaction energy for fragment #1(A:-2: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.
-0.406	1.246	0.817	-1.219	-1.248	-0.001

Interaction energy analysis for fragmet #1(A:-2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / 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	0	HIS	0	-0.047	-0.014	3.828	0.583	1.544	-0.006	-0.427	-0.527	0.000
4	A	1	MET	0	-0.016	-0.014	2.613	-0.054	0.616	0.808	-0.614	-0.863	0.000
5	A	2	ASN	0	-0.012	0.002	3.636	-1.289	-1.268	0.015	-0.178	0.142	-0.001
6	A	3	THR	0	0.041	0.033	6.111	0.178	0.178	0.000	0.000	0.000	0.000
7	A	4	VAL	0	-0.048	-0.017	8.641	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	5	PHE	0	0.022	0.002	11.996	0.050	0.050	0.000	0.000	0.000	0.000
9	A	6	SER	0	0.031	0.012	15.147	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	7	ASN	0	-0.081	-0.030	15.524	0.004	0.004	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.047	0.032	19.210	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.017	-0.013	22.641	0.003	0.003	0.000	0.000	0.000	0.000
13	A	10	ASN	0	-0.042	-0.019	24.206	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.067	0.052	20.303	0.001	0.001	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.951	0.990	17.484	0.153	0.153	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.002	0.007	13.189	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.009	0.000	11.272	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.953	-0.973	11.730	-0.499	-0.499	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.938	0.962	12.351	0.432	0.432	0.000	0.000	0.000	0.000
20	A	17	SER	0	0.015	0.015	14.498	0.009	0.009	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.045	0.008	15.955	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	19	ASN	0	0.040	0.013	17.331	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.036	-0.013	19.136	0.000	0.000	0.000	0.000	0.000	0.000
24	A	21	VAL	0	-0.002	0.000	13.703	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	22	TRP	0	0.042	0.017	17.029	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	23	MET	0	-0.023	0.002	18.830	0.005	0.005	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-1.002	-0.990	18.066	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	25	LEU	0	-0.037	-0.032	14.441	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	26	PHE	0	0.016	0.002	18.931	0.008	0.008	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.855	0.938	22.263	0.083	0.083	0.000	0.000	0.000	0.000
31	A	28	SER	0	-0.084	-0.032	20.664	0.000	0.000	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.039	-0.002	21.317	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	30	ASP	-1	-0.789	-0.898	22.998	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.867	-0.926	24.072	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	32	VAL	0	-0.020	-0.009	21.733	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.023	-0.001	21.132	0.006	0.006	0.000	0.000	0.000	0.000
37	A	34	MET	0	-0.016	-0.009	21.296	0.000	0.000	0.000	0.000	0.000	0.000
38	A	35	ALA	0	0.014	0.026	21.696	0.002	0.002	0.000	0.000	0.000	0.000
39	A	36	THR	0	0.016	0.008	22.120	0.006	0.006	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.024	0.020	24.446	0.002	0.002	0.000	0.000	0.000	0.000
41	A	38	TYR	0	-0.069	-0.079	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.023	0.015	27.609	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	SER	0	-0.021	-0.018	30.089	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	ASN	0	0.054	0.008	32.748	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	ASP	-1	-0.811	-0.908	33.619	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	43	ALA	0	-0.001	-0.002	29.271	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	44	VAL	0	0.011	0.005	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	45	VAL	0	0.010	-0.001	32.764	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.799	-0.901	32.403	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.011	0.006	27.991	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	48	HIS	0	0.007	-0.001	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	49	LYS	1	0.970	0.995	34.406	0.014	0.014	0.000	0.000	0.000	0.000
53	A	50	ILE	0	-0.065	-0.024	29.256	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.020	-0.008	29.241	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.904	-0.948	32.836	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.082	-0.040	34.843	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	54	ASN	0	-0.082	-0.034	31.341	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.866	-0.934	32.888	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	56	HIS	0	-0.055	-0.031	25.984	0.004	0.004	0.000	0.000	0.000	0.000
60	A	57	ILE	0	-0.062	-0.013	25.793	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	GLN	0	0.012	-0.007	28.577	0.006	0.006	0.000	0.000	0.000	0.000
62	A	59	LYS	1	0.913	0.961	27.760	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.020	-0.025	26.581	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.871	-0.929	26.470	0.018	0.018	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.023	-0.014	26.033	0.001	0.001	0.000	0.000	0.000	0.000
66	A	63	LEU	0	-0.024	-0.008	25.516	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	VAL	0	-0.014	-0.016	26.799	0.002	0.002	0.000	0.000	0.000	0.000
68	A	65	GLY	0	-0.039	-0.026	27.895	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	MET	0	-0.010	0.007	28.201	0.004	0.004	0.000	0.000	0.000	0.000
70	A	67	HIS	0	0.023	0.000	30.814	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	68	TYR	0	-0.040	-0.013	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	69	LEU	0	-0.007	-0.004	34.131	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.937	-0.944	32.903	0.043	0.043	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.014	0.008	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	72	PHE	0	0.016	0.008	34.693	0.001	0.001	0.000	0.000	0.000	0.000
76	A	73	SER	0	0.082	0.059	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	HIS	0	0.075	0.017	39.763	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	LEU	0	0.025	0.026	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	GLN	0	0.021	0.002	34.703	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	TYR	0	0.043	0.021	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.807	-0.922	38.639	0.008	0.008	0.000	0.000	0.000	0.000
82	A	79	SER	0	-0.085	-0.043	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.004	0.000	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	81	CME	0	-0.006	0.017	36.017	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.934	0.969	39.042	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	83	LEU	0	0.018	0.015	31.668	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	ASN	0	-0.004	-0.017	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.892	-0.943	36.675	0.004	0.004	0.000	0.000	0.000	0.000
89	A	86	PHE	0	-0.010	0.000	34.883	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.003	0.003	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.924	0.959	35.900	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	89	HIS	0	-0.090	-0.041	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.886	-0.943	37.120	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.864	0.935	36.872	0.008	0.008	0.000	0.000	0.000	0.000
95	A	92	ARG	1	0.817	0.908	31.778	0.019	0.019	0.000	0.000	0.000	0.000
96	A	93	GLY	0	-0.015	0.003	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	94	ALA	0	-0.020	-0.010	31.248	0.000	0.000	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.028	0.020	30.968	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.038	-0.019	29.752	0.001	0.001	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.027	0.014	31.352	0.001	0.001	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.004	-0.023	30.186	0.003	0.003	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.006	-0.002	32.253	0.001	0.001	0.000	0.000	0.000	0.000
103	A	100	PHE	0	-0.001	-0.005	33.382	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	101	VAL	0	0.002	0.002	29.383	0.003	0.003	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.976	1.004	30.883	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	103	PHE	0	0.037	0.025	22.404	0.008	0.008	0.000	0.000	0.000	0.000
107	A	104	HIS	0	0.125	0.021	23.829	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	105	GLY	0	-0.028	0.010	21.158	0.003	0.003	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.783	0.886	19.220	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	107	MET	0	-0.054	-0.033	17.008	0.022	0.022	0.000	0.000	0.000	0.000
111	A	108	TYR	0	-0.002	-0.008	17.024	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.009	-0.009	16.566	0.002	0.002	0.000	0.000	0.000	0.000
113	A	110	PHE	0	0.024	0.008	16.732	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	111	LYS	1	0.894	0.940	18.290	0.010	0.010	0.000	0.000	0.000	0.000
115	A	112	ASN	0	0.044	0.012	19.921	0.006	0.006	0.000	0.000	0.000	0.000
116	A	113	TYR	0	0.037	0.023	21.203	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	114	GLN	0	-0.034	-0.029	20.874	0.006	0.006	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.876	0.949	15.850	0.174	0.174	0.000	0.000	0.000	0.000
119	A	116	ILE	0	-0.004	0.011	15.354	0.011	0.011	0.000	0.000	0.000	0.000
120	A	117	ASN	0	-0.053	-0.050	12.476	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	118	GLY	0	0.014	0.008	12.425	0.025	0.025	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.022	-0.006	12.122	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	120	ILE	0	0.024	0.012	11.967	0.006	0.006	0.000	0.000	0.000	0.000
124	A	121	GLY	0	0.041	-0.004	13.138	0.025	0.025	0.000	0.000	0.000	0.000
125	A	122	SER	0	-0.010	-0.044	15.538	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.061	0.030	18.467	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	124	ASN	0	0.046	0.022	20.449	0.006	0.006	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.010	0.004	23.528	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	126	THR	0	0.003	0.005	24.405	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	CYS	0	-0.021	-0.008	26.456	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	128	PHE	0	0.033	0.030	21.009	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	129	TRP	0	-0.020	-0.045	24.487	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.877	-0.948	26.894	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	131	SER	0	-0.015	-0.017	25.600	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	THR	0	-0.055	-0.009	25.909	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	133	GLU	-1	-0.817	-0.902	20.766	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.754	0.838	25.373	0.014	0.014	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.037	-0.026	23.768	0.001	0.001	0.000	0.000	0.000	0.000
139	A	136	TYR	0	-0.055	-0.052	17.308	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.795	-0.852	18.846	0.052	0.052	0.000	0.000	0.000	0.000
141	A	138	THR	0	-0.033	-0.030	14.155	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	139	MET	0	-0.053	0.008	13.331	0.030	0.030	0.000	0.000	0.000	0.000
143	A	140	LEU	0	0.015	0.005	6.509	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	141	HIS	0	-0.002	0.001	8.870	0.018	0.018	0.000	0.000	0.000	0.000
145	A	142	LEU	0	-0.021	-0.010	7.370	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	143	ASN	0	0.023	0.003	8.125	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.066	0.026	9.564	0.038	0.038	0.000	0.000	0.000	0.000
148	A	145	LYS	1	1.010	1.001	11.105	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	146	PRO	0	0.014	-0.016	7.518	0.021	0.021	0.000	0.000	0.000	0.000
150	A	147	ALA	0	0.044	0.042	10.636	0.019	0.019	0.000	0.000	0.000	0.000
151	A	148	GLN	0	-0.032	-0.013	12.550	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	149	ILE	0	-0.020	-0.007	12.336	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.061	0.035	12.946	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	151	GLN	0	0.018	0.006	15.236	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	152	ALA	0	-0.008	-0.006	18.070	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.869	-0.929	17.329	0.165	0.165	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.035	-0.015	17.468	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	155	GLN	0	0.010	0.000	20.826	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	156	SER	0	-0.021	-0.019	22.911	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	157	THR	0	-0.055	-0.034	22.154	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	ILE	0	0.002	0.002	24.818	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	159	HIS	0	-0.007	0.004	27.181	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.886	0.942	26.676	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	161	LEU	0	-0.040	-0.018	26.555	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	162	GLY	0	0.003	0.018	29.887	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	163	LYS	1	0.943	0.966	31.152	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	164	ASN	0	0.085	0.046	34.675	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	165	ILE	0	0.031	0.008	35.530	0.000	0.000	0.000	0.000	0.000	0.000
169	A	166	GLN	0	-0.013	-0.020	37.145	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-1.027	-1.013	39.061	0.020	0.020	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.074	-0.019	37.756	0.002	0.002	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.890	-0.928	41.012	0.015	0.015	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.936	0.971	42.477	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	171	PRO	0	-0.029	-0.019	40.498	0.000	0.000	0.000	0.000	0.000	0.000
175	A	172	SER	0	0.001	0.004	43.322	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	173	LYS	1	0.929	0.960	45.040	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	174	PHE	0	-0.009	-0.003	41.368	0.001	0.001	0.000	0.000	0.000	0.000
178	A	175	ILE	0	-0.021	-0.006	38.858	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.913	-0.963	41.799	0.011	0.011	0.000	0.000	0.000	0.000
180	A	177	HIS	0	-0.082	-0.047	39.082	0.002	0.002	0.000	0.000	0.000	0.000
181	A	178	ASN	0	0.057	0.029	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	179	SER	0	0.003	0.001	37.816	0.001	0.001	0.000	0.000	0.000	0.000
183	A	180	HIS	1	0.858	0.919	34.843	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	181	LEU	0	0.050	0.022	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.804	-0.914	35.010	0.011	0.011	0.000	0.000	0.000	0.000
186	A	183	ASN	0	-0.076	-0.032	31.388	0.001	0.001	0.000	0.000	0.000	0.000
187	A	184	CME	0	-0.066	0.005	31.913	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	185	LEU	0	0.009	-0.009	29.382	0.001	0.001	0.000	0.000	0.000	0.000
189	A	186	GLY	0	-0.017	-0.017	33.476	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	187	VAL	0	-0.035	-0.004	36.338	0.000	0.000	0.000	0.000	0.000	0.000
191	A	188	GLN	0	-0.017	-0.008	37.709	0.000	0.000	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.914	0.970	40.366	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	190	ILE	0	-0.041	-0.020	42.598	0.000	0.000	0.000	0.000	0.000	0.000
194	A	191	ALA	0	0.018	0.008	46.214	0.000	0.000	0.000	0.000	0.000	0.000
195	A	192	PRO	0	0.062	0.012	48.334	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	193	GLU	-1	-0.882	-0.947	51.340	0.008	0.008	0.000	0.000	0.000	0.000
197	A	194	GLN	0	0.026	0.000	49.101	0.000	0.000	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.011	0.022	49.025	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.959	0.980	52.716	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	197	GLN	0	-0.047	-0.038	55.987	0.000	0.000	0.000	0.000	0.000	0.000
201	A	198	LEU	0	0.005	0.018	51.539	0.000	0.000	0.000	0.000	0.000	0.000
202	A	199	PHE	0	0.001	-0.019	51.927	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	200	ALA	0	-0.033	0.001	57.027	0.000	0.000	0.000	0.000	0.000	0.000
204	A	201	GLN	0	-0.022	0.003	56.792	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	202	THR	0	0.004	-0.003	61.069	0.000	0.000	0.000	0.000	0.000	0.000
206	A	203	SER	0	-0.033	-0.024	58.729	0.000	0.000	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.926	-0.952	61.403	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	205	TYR	0	0.006	0.008	59.208	0.000	0.000	0.000	0.000	0.000	0.000
209	A	206	HIS	0	-0.015	-0.020	59.397	0.000	0.000	0.000	0.000	0.000	0.000
210	A	207	PHE	0	0.022	0.016	56.849	0.000	0.000	0.000	0.000	0.000	0.000
211	A	208	SER	0	0.022	0.010	57.487	0.000	0.000	0.000	0.000	0.000	0.000
212	A	209	ILE	0	-0.006	-0.018	52.704	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	210	PRO	0	-0.058	-0.027	54.763	0.000	0.000	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.037	0.028	52.070	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.906	0.958	51.369	0.010	0.010	0.000	0.000	0.000	0.000
216	A	213	THR	0	0.034	0.001	51.547	0.000	0.000	0.000	0.000	0.000	0.000
217	A	214	GLU	-1	-0.898	-0.945	51.024	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	215	GLU	-1	-0.919	-0.953	50.247	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	216	LYS	1	0.941	0.952	46.678	0.015	0.015	0.000	0.000	0.000	0.000
220	A	217	SER	0	0.035	0.014	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	218	ASN	0	0.039	0.016	47.164	0.002	0.002	0.000	0.000	0.000	0.000
222	A	219	LEU	0	0.067	0.042	45.648	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	220	ASN	0	-0.020	-0.018	45.029	0.001	0.001	0.000	0.000	0.000	0.000
224	A	221	VAL	0	0.013	0.006	41.593	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	222	PHE	0	-0.029	0.009	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	223	PHE	0	-0.073	-0.043	40.826	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	224	GLY	0	-0.013	0.003	43.019	0.000	0.000	0.000	0.000	0.000	0.000
228	A	225	GLU	-1	-0.962	-0.972	41.632	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	226	GLY	0	0.020	0.010	37.344	0.000	0.000	0.000	0.000	0.000	0.000
230	A	227	ARG	1	0.900	0.951	33.276	0.046	0.046	0.000	0.000	0.000	0.000
231	A	228	ARG	1	0.988	1.001	33.969	0.039	0.039	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.852	-0.931	28.050	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	230	LYS	1	0.981	0.970	26.286	0.101	0.101	0.000	0.000	0.000	0.000
234	A	231	ARG	1	0.920	0.955	25.103	0.103	0.103	0.000	0.000	0.000	0.000
235	A	232	GLY	0	0.011	0.015	29.645	0.002	0.002	0.000	0.000	0.000	0.000
236	A	233	PHE	0	0.018	0.011	28.662	0.003	0.003	0.000	0.000	0.000	0.000
237	A	234	VAL	0	-0.033	-0.025	30.768	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	235	LYS	1	0.932	0.978	29.789	0.042	0.042	0.000	0.000	0.000	0.000
239	A	236	PRO	0	0.022	0.017	32.913	0.000	0.000	0.000	0.000	0.000	0.000
240	A	237	ARG	1	0.788	0.873	34.654	0.021	0.021	0.000	0.000	0.000	0.000
241	A	238	PRO	0	0.007	-0.006	33.885	0.002	0.002	0.000	0.000	0.000	0.000
242	A	239	TRP	0	-0.021	-0.019	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	240	TYR	0	-0.072	-0.063	35.935	0.001	0.001	0.000	0.000	0.000	0.000
244	A	241	GLU	-1	-0.831	-0.890	37.531	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	242	VAL	0	-0.039	-0.011	39.262	0.001	0.001	0.000	0.000	0.000	0.000
246	A	243	GLU	-1	-0.939	-0.980	42.605	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	244	LEU	0	0.005	0.008	44.993	0.001	0.001	0.000	0.000	0.000	0.000
248	A	245	ILE	0	-0.031	-0.017	47.765	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	246	VAL	0	-0.024	-0.009	50.237	0.001	0.001	0.000	0.000	0.000	0.000
250	A	247	SER	0	-0.014	-0.017	53.348	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	248	LYS	1	1.001	0.982	56.504	0.013	0.013	0.000	0.000	0.000	0.000
252	A	249	ASP	-1	-0.898	-0.937	58.520	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	250	ILE	0	-0.018	0.002	56.974	0.001	0.001	0.000	0.000	0.000	0.000
254	A	251	THR	0	-0.072	-0.038	53.977	0.000	0.000	0.000	0.000	0.000	0.000
255	A	252	SER	0	-0.086	-0.045	57.014	0.000	0.000	0.000	0.000	0.000	0.000
256	A	253	GLN	0	-0.038	-0.022	60.192	0.001	0.001	0.000	0.000	0.000	0.000
257	A	254	GLU	-1	-0.898	-0.956	60.515	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	255	GLY	0	0.055	0.017	59.743	0.000	0.000	0.000	0.000	0.000	0.000
259	A	256	TYR	0	-0.020	-0.002	52.831	0.000	0.000	0.000	0.000	0.000	0.000
260	A	257	PRO	0	0.010	0.022	51.726	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	258	VAL	0	0.003	0.003	52.026	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	259	LEU	0	-0.079	-0.051	49.516	0.000	0.000	0.000	0.000	0.000	0.000
263	A	260	LYS	1	0.905	0.956	49.022	0.010	0.010	0.000	0.000	0.000	0.000
264	A	261	SER	0	-0.061	-0.031	43.431	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	262	PHE	0	-0.033	-0.019	46.173	0.001	0.001	0.000	0.000	0.000	0.000
266	A	263	THR	0	-0.013	-0.048	45.165	0.000	0.000	0.000	0.000	0.000	0.000
267	A	264	VAL	0	-0.028	-0.003	45.758	0.000	0.000	0.000	0.000	0.000	0.000
268	A	265	ILE	0	0.029	-0.003	46.145	0.001	0.001	0.000	0.000	0.000	0.000
269	A	266	THR	0	-0.006	-0.032	46.010	0.000	0.000	0.000	0.000	0.000	0.000
270	A	267	ASP	-1	-0.757	-0.842	48.784	0.002	0.002	0.000	0.000	0.000	0.000
271	A	268	ASP	-1	-0.820	-0.875	46.646	0.003	0.003	0.000	0.000	0.000	0.000
272	A	269	GLY	0	-0.015	-0.021	47.055	0.001	0.001	0.000	0.000	0.000	0.000
273	A	270	TRP	0	-0.040	-0.015	39.834	0.001	0.001	0.000	0.000	0.000	0.000
274	A	271	GLN	0	0.042	0.026	43.038	0.000	0.000	0.000	0.000	0.000	0.000
275	A	272	PHE	0	0.028	-0.003	40.507	0.000	0.000	0.000	0.000	0.000	0.000
276	A	273	GLN	0	0.068	0.090	40.890	0.001	0.001	0.000	0.000	0.000	0.000
277	A	274	CYS	0	-0.026	0.001	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	275	LYS	1	0.923	0.960	42.947	0.018	0.018	0.000	0.000	0.000	0.000
279	A	276	THR	0	-0.028	-0.004	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	277	SER	0	-0.053	-0.038	45.364	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	278	GLY	0	0.029	0.007	47.621	0.000	0.000	0.000	0.000	0.000	0.000
282	A	279	ASP	-1	-0.865	-0.935	48.538	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	280	TYR	0	0.015	-0.019	51.962	0.001	0.001	0.000	0.000	0.000	0.000
284	A	281	SER	0	0.051	0.040	50.948	0.001	0.001	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.946	0.997	49.409	0.019	0.019	0.000	0.000	0.000	0.000
286	A	283	ASN	0	-0.025	-0.003	45.819	0.001	0.001	0.000	0.000	0.000	0.000
287	A	284	PHE	0	0.058	0.029	46.695	0.000	0.000	0.000	0.000	0.000	0.000
288	A	285	ARG	1	0.958	0.966	38.753	0.022	0.022	0.000	0.000	0.000	0.000
289	A	286	SER	0	0.052	0.007	39.065	0.001	0.001	0.000	0.000	0.000	0.000
290	A	287	GLU	-1	-0.965	-0.989	39.050	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	288	ASN	0	-0.014	-0.012	35.112	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	289	ASP	-1	-0.720	-0.840	33.132	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	290	LEU	0	-0.023	0.006	34.854	0.001	0.001	0.000	0.000	0.000	0.000
294	A	291	LYS	1	0.903	0.957	31.452	0.017	0.017	0.000	0.000	0.000	0.000
295	A	292	THR	0	0.042	0.021	36.940	0.002	0.002	0.000	0.000	0.000	0.000
296	A	293	LEU	0	0.030	0.016	38.853	0.002	0.002	0.000	0.000	0.000	0.000
297	A	294	GLY	0	0.054	0.019	40.832	0.001	0.001	0.000	0.000	0.000	0.000
298	A	295	LYS	1	0.888	0.933	34.376	0.000	0.000	0.000	0.000	0.000	0.000
299	A	296	TRP	0	-0.106	-0.045	40.316	0.001	0.001	0.000	0.000	0.000	0.000
300	A	297	ILE	0	0.012	0.001	43.345	0.001	0.001	0.000	0.000	0.000	0.000
301	A	298	LYS	1	0.870	0.937	41.667	0.009	0.009	0.000	0.000	0.000	0.000
302	A	299	GLY	0	0.041	0.029	42.432	0.001	0.001	0.000	0.000	0.000	0.000
303	A	300	ARG	1	0.793	0.862	43.065	0.000	0.000	0.000	0.000	0.000	0.000
304	A	301	LEU	0	0.003	0.002	46.596	0.001	0.001	0.000	0.000	0.000	0.000
305	A	302	GLU	-1	-0.779	-0.870	41.715	0.001	0.001	0.000	0.000	0.000	0.000
306	A	303	SER	0	-0.070	-0.042	44.351	0.001	0.001	0.000	0.000	0.000	0.000
307	A	304	HIS	0	-0.023	-0.011	46.323	0.001	0.001	0.000	0.000	0.000	0.000
308	A	305	GLY	0	-0.017	0.015	48.383	0.000	0.000	0.000	0.000	0.000	0.000
309	A	306	CYS	0	-0.046	-0.008	49.507	0.000	0.000	0.000	0.000	0.000	0.000
310	A	307	LEU	0	-0.035	-0.003	44.966	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	308	GLN	0	0.004	-0.006	44.640	0.002	0.002	0.000	0.000	0.000	0.000
312	A	309	ASN	0	-0.045	-0.054	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	310	ASN	0	-0.036	-0.024	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	311	GLU	-1	-0.807	-0.895	42.655	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	312	LYS	1	0.875	0.938	45.849	0.009	0.009	0.000	0.000	0.000	0.000
316	A	313	ILE	0	0.020	0.012	46.630	0.001	0.001	0.000	0.000	0.000	0.000
317	A	314	THR	0	0.036	0.009	49.846	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	315	HIS	0	0.032	-0.012	53.520	0.001	0.001	0.000	0.000	0.000	0.000
319	A	316	GLU	-1	-0.862	-0.924	55.969	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	317	THR	0	0.028	0.031	50.204	0.000	0.000	0.000	0.000	0.000	0.000
321	A	318	LEU	0	-0.018	-0.006	52.209	0.001	0.001	0.000	0.000	0.000	0.000
322	A	319	ARG	1	0.896	0.941	55.055	0.003	0.003	0.000	0.000	0.000	0.000
323	A	320	GLU	-1	-0.907	-0.949	55.425	0.001	0.001	0.000	0.000	0.000	0.000
324	A	321	TYR	0	-0.060	-0.049	51.094	0.001	0.001	0.000	0.000	0.000	0.000
325	A	322	GLY	0	-0.010	-0.002	54.865	0.001	0.001	0.000	0.000	0.000	0.000
326	A	323	ASN	0	-0.040	-0.028	55.069	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	324	ASP	-1	-0.816	-0.881	55.403	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	325	HIS	1	0.774	0.863	55.624	0.004	0.004	0.000	0.000	0.000	0.000
329	A	326	PHE	0	0.013	0.004	49.788	0.000	0.000	0.000	0.000	0.000	0.000
330	A	327	GLU	-1	-0.906	-0.945	53.682	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	328	LEU	0	-0.018	-0.009	51.468	0.000	0.000	0.000	0.000	0.000	0.000
332	A	329	ARG	1	0.834	0.900	54.656	0.001	0.001	0.000	0.000	0.000	0.000
333	A	330	SER	0	0.033	0.030	55.264	0.000	0.000	0.000	0.000	0.000	0.000
334	A	331	THR	0	-0.028	-0.008	53.943	0.001	0.001	0.000	0.000	0.000	0.000
335	A	332	ASP	-1	-0.895	-0.944	56.874	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	333	ASN	0	0.007	0.008	51.733	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	334	PRO	0	0.048	0.014	54.661	0.000	0.000	0.000	0.000	0.000	0.000
338	A	335	ASP	-1	-0.884	-0.939	49.521	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	336	VAL	0	-0.073	-0.031	49.475	0.000	0.000	0.000	0.000	0.000	0.000
340	A	337	TRP	0	0.002	0.005	50.345	0.000	0.000	0.000	0.000	0.000	0.000
341	A	338	LEU	0	-0.021	-0.009	50.725	0.000	0.000	0.000	0.000	0.000	0.000
342	A	339	LEU	0	-0.004	-0.005	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	340	SER	0	0.006	-0.009	50.745	0.001	0.001	0.000	0.000	0.000	0.000
344	A	341	PHE	0	-0.020	-0.018	49.299	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	342	LYS	1	0.960	1.000	51.845	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	343	GLY	0	0.078	0.049	53.851	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	344	LYS	1	0.850	0.904	54.995	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	345	ASN	-1	-0.982	-0.967	53.703	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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