FMO DATABASE

FMODB ID: 2275R

Calculation Name: 4XQ7-A-Xray319

Preferred Name:

Target Type:

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

ligand 3-letter code: CME

PDB ID: 4XQ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q15646

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	346
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5796312.162539
FMO2-HF: Nuclear repulsion	5655686.292495
FMO2-HF: Total energy	-140625.870044
FMO2-MP2: Total energy	-141035.401535

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
0.0039999999999996	1.159	0.266	-0.596	-0.826	0

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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	6	GLU	-1	-0.962	-0.967	3.820	0.233	1.177	-0.007	-0.398	-0.540	-0.001
4	A	7	LEU	0	-0.011	-0.003	6.994	0.011	0.011	0.000	0.000	0.000	0.000
5	A	8	TYR	0	0.029	-0.005	10.690	0.035	0.035	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.081	0.051	6.973	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.065	-0.039	9.254	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.047	0.018	10.955	0.100	0.100	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.119	0.076	14.347	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.015	0.005	17.087	0.004	0.004	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.869	0.933	11.756	0.661	0.661	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.024	0.013	13.653	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.863	-0.934	14.984	-0.205	-0.205	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.024	-0.020	12.943	0.027	0.027	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.012	0.016	7.750	0.050	0.050	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.024	0.008	11.521	0.045	0.045	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.008	-0.016	14.105	0.043	0.043	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.023	-0.020	10.551	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.003	0.014	2.659	-0.236	-0.025	0.273	-0.198	-0.286	0.001
20	A	23	LEU	0	-0.032	-0.004	9.782	0.092	0.092	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.039	-0.004	12.901	0.042	0.042	0.000	0.000	0.000	0.000
22	A	25	PRO	0	-0.015	0.013	14.431	0.020	0.020	0.000	0.000	0.000	0.000
23	A	26	HIS	0	0.072	0.030	16.293	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.917	0.947	17.618	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.861	-0.945	20.981	0.046	0.046	0.000	0.000	0.000	0.000
26	A	29	TRP	0	-0.042	-0.005	18.982	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.939	0.962	20.941	0.006	0.006	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.936	-0.969	22.616	0.016	0.016	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.800	-0.877	23.585	0.068	0.068	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.001	-0.003	22.376	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.083	-0.063	25.470	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.752	-0.840	28.252	0.032	0.032	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.042	0.027	28.633	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.027	-0.025	28.365	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.840	0.911	31.105	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.034	0.042	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.039	0.022	32.911	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.932	-0.983	33.909	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.891	-0.959	36.943	0.017	0.017	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.049	0.021	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.035	-0.024	37.224	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.855	0.934	40.877	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.013	-0.014	43.083	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.901	-0.927	44.281	0.017	0.017	0.000	0.000	0.000	0.000
45	A	48	HIS	0	-0.078	-0.041	46.166	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	PHE	0	0.035	0.028	42.642	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.010	-0.020	48.556	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.007	0.001	50.841	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.803	0.884	51.737	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.806	0.875	49.725	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.058	0.020	54.590	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.027	-0.018	54.220	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.800	-0.876	55.435	0.009	0.009	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.046	-0.013	53.352	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.823	-0.888	53.139	0.010	0.010	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.081	-0.038	47.551	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.908	0.946	47.410	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.032	0.025	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.039	-0.026	44.669	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.864	0.929	40.156	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.056	0.041	36.090	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.091	-0.037	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.974	0.997	30.108	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.027	-0.026	30.951	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.108	0.058	27.592	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.021	0.013	22.617	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.059	-0.003	22.458	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.027	0.013	26.180	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.005	-0.007	26.125	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.025	-0.009	25.175	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.030	-0.032	21.960	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.027	0.006	19.396	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	LEU	0	0.052	0.025	15.494	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.843	0.909	9.501	0.007	0.007	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.003	-0.002	13.377	0.031	0.031	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.022	0.005	14.976	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.938	0.950	14.635	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.796	-0.875	20.826	0.028	0.028	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.028	-0.019	24.271	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.898	-0.944	26.924	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.021	-0.018	29.763	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.002	0.002	33.336	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.001	0.001	36.571	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.013	-0.014	39.521	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.044	0.001	42.996	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.013	-0.001	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.037	-0.008	49.148	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.017	0.003	44.393	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	HIS	1	0.901	0.933	49.889	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.039	0.026	51.007	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	PHE	0	0.075	0.021	45.677	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.054	0.021	48.112	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.885	-0.942	50.284	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.009	-0.001	45.280	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.007	0.003	45.576	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.907	0.966	46.662	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.062	-0.043	48.249	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	HIS	0	0.011	0.007	39.145	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.989	0.974	42.160	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.849	-0.904	43.891	0.010	0.010	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.025	0.007	42.972	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.000	0.014	38.569	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.977	0.979	41.571	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.064	-0.007	43.651	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.019	0.003	39.696	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	TRP	0	0.026	0.004	39.394	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.872	0.941	40.947	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.021	-0.023	43.900	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	MET	0	-0.002	0.002	35.664	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	TRP	0	0.024	0.011	38.347	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.035	-0.008	41.481	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.031	0.006	40.497	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLN	0	0.020	-0.001	40.698	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.899	-0.950	38.983	0.028	0.028	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.036	-0.026	35.550	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.047	-0.024	35.779	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.860	-0.923	36.522	0.041	0.041	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.098	-0.042	31.720	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.025	0.018	31.767	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.082	-0.031	31.941	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.928	-0.961	29.561	0.071	0.071	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.909	-0.951	29.340	0.061	0.061	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.017	-0.011	32.558	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.804	0.903	27.923	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	128	MET	0	-0.052	-0.022	35.108	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.783	-0.889	30.062	0.032	0.032	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.009	-0.016	34.342	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.735	0.840	27.412	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.031	0.032	33.482	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.037	-0.004	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.873	-0.960	35.975	0.011	0.011	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.020	0.020	33.364	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.057	-0.016	35.408	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.007	-0.009	29.557	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	PHE	0	0.025	0.009	31.043	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.002	0.000	26.912	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.027	0.016	28.514	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.024	0.006	27.299	0.004	0.004	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.061	-0.041	24.686	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.869	0.904	27.523	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.021	0.010	26.845	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.070	-0.066	21.736	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.020	0.028	24.814	0.007	0.007	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.896	-0.931	20.107	0.124	0.124	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.004	0.005	22.305	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.058	-0.025	22.610	0.004	0.004	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.013	-0.001	24.585	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.014	-0.003	26.564	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.005	-0.002	28.915	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.001	0.003	31.568	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	VAL	0	0.027	0.014	34.537	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.035	0.000	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.035	-0.001	40.505	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.033	0.025	42.453	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.964	0.982	44.848	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.012	0.011	45.694	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.013	0.019	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.001	-0.001	46.410	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.055	-0.044	45.703	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.035	0.023	44.989	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.047	0.023	42.966	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.012	-0.023	38.294	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.008	-0.009	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.018	0.022	40.649	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	GLN	0	0.000	-0.017	43.769	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.042	-0.010	44.236	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	PRO	0	0.055	0.042	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	PRO	0	0.042	0.010	50.276	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.858	-0.945	51.533	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.000	0.008	47.366	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	TYR	0	0.011	-0.012	42.718	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.010	0.008	48.976	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.077	-0.046	51.065	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.011	-0.008	44.641	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	ILE	0	0.004	-0.006	48.848	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.911	0.966	50.384	0.007	0.007	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.048	-0.021	50.094	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.026	0.007	49.213	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.043	-0.055	46.387	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.022	-0.012	43.574	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.045	-0.001	38.486	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.073	0.006	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.021	-0.002	31.239	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.038	0.034	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	CME	0	-0.030	0.049	37.351	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.044	0.021	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.044	-0.047	39.042	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	PHE	0	0.016	0.001	40.045	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.045	0.024	35.528	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.951	-0.991	35.430	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.029	-0.008	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.005	0.001	33.673	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ARG	1	0.868	0.943	31.627	0.012	0.012	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.031	-0.026	32.033	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.062	0.040	32.774	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.042	0.038	27.462	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.903	0.950	29.268	0.016	0.016	0.000	0.000	0.000	0.000
198	A	201	HIS	0	-0.086	-0.025	30.238	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.878	0.938	29.072	0.051	0.051	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.097	0.054	28.863	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	THR	0	0.031	0.006	24.078	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.929	0.970	22.455	0.139	0.139	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.083	0.048	23.489	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.751	0.880	23.406	0.049	0.049	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.038	-0.017	19.422	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.072	0.042	19.312	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.007	-0.001	20.886	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.827	0.906	17.345	0.081	0.081	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.021	0.024	15.080	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	VAL	0	0.050	0.028	17.092	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.818	0.904	19.519	0.069	0.069	0.000	0.000	0.000	0.000
212	A	215	HIS	0	0.002	-0.001	10.896	0.065	0.065	0.000	0.000	0.000	0.000
213	A	216	TRP	0	0.041	0.009	15.268	0.017	0.017	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.019	-0.011	16.261	0.013	0.013	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.047	-0.044	17.002	0.021	0.021	0.000	0.000	0.000	0.000
216	A	219	GLN	0	-0.011	-0.006	12.168	0.045	0.045	0.000	0.000	0.000	0.000
217	A	220	TYR	0	0.019	0.016	10.333	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.040	-0.007	16.011	0.011	0.011	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.934	0.960	19.707	0.017	0.017	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.010	-0.007	16.195	0.013	0.013	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.930	0.972	16.600	0.080	0.080	0.000	0.000	0.000	0.000
222	A	225	SER	0	-0.059	-0.035	19.036	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	PRO	0	0.013	0.014	21.089	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.962	0.966	23.374	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.031	0.005	26.168	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	ASN	0	0.029	0.019	27.777	0.002	0.002	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.013	-0.010	23.496	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.044	0.042	26.861	0.005	0.005	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.013	0.032	26.890	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.053	0.003	21.769	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	234	TYR	0	-0.023	-0.021	25.862	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.045	0.017	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.011	0.012	23.920	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.849	-0.931	25.515	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.023	-0.008	27.142	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.017	0.017	27.545	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.012	-0.016	24.381	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.042	-0.025	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	TYR	0	0.027	0.012	29.963	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.045	0.004	28.405	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	TRP	0	-0.013	-0.001	28.275	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.838	-0.899	30.193	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	246	MET	0	-0.076	-0.034	33.787	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	GLY	0	-0.008	0.010	31.954	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.082	-0.061	29.739	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.934	-0.963	33.082	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-1.014	-1.019	33.282	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.788	-0.883	31.650	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-1.034	-1.030	30.101	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	253	ASN	0	-0.130	-0.058	28.346	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	254	PHE	0	0.050	0.026	24.033	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	MET	0	0.016	0.013	24.277	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.004	-0.006	17.798	0.004	0.004	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.831	-0.929	19.593	-0.211	-0.211	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.855	-0.937	20.880	-0.133	-0.133	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.015	0.024	24.136	0.010	0.010	0.000	0.000	0.000	0.000
257	A	260	PHE	0	-0.044	-0.051	17.420	0.007	0.007	0.000	0.000	0.000	0.000
258	A	261	THR	0	0.041	0.019	21.774	0.003	0.003	0.000	0.000	0.000	0.000
259	A	262	THR	0	0.045	0.014	23.262	0.014	0.014	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.053	-0.019	23.749	0.011	0.011	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.056	-0.020	20.887	0.008	0.008	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.796	-0.914	24.180	-0.113	-0.113	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.027	-0.022	27.501	0.010	0.010	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.073	-0.040	23.849	0.009	0.009	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.046	-0.026	25.802	0.007	0.007	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.912	-0.938	28.995	-0.062	-0.062	0.000	0.000	0.000	0.000
267	A	270	TYR	0	-0.002	-0.024	30.578	0.005	0.005	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.930	-0.967	32.683	-0.043	-0.043	0.000	0.000	0.000	0.000
269	A	272	VAL	0	-0.010	-0.005	35.800	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	ILE	0	-0.030	0.005	31.543	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	CYS	0	-0.046	-0.033	36.150	0.005	0.005	0.000	0.000	0.000	0.000
272	A	275	ILE	0	0.002	0.026	33.876	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.011	-0.019	37.993	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	TRP	0	0.005	-0.014	33.672	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.013	-0.012	40.471	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.943	0.983	38.157	0.033	0.033	0.000	0.000	0.000	0.000
277	A	280	TYR	0	-0.045	-0.055	37.725	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	TYR	0	0.017	0.002	41.208	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	THR	0	0.027	0.012	45.484	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.008	-0.017	47.561	0.001	0.001	0.000	0.000	0.000	0.000
281	A	284	HIS	0	0.034	0.032	50.600	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	ASN	0	0.023	0.011	52.584	0.001	0.001	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.097	0.044	53.409	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.010	0.009	52.774	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.011	-0.008	48.202	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.920	-0.965	49.717	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.954	-0.972	50.793	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	291	CYS	0	-0.034	-0.020	46.857	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	VAL	0	0.016	0.006	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.954	0.968	46.709	0.023	0.023	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.906	0.949	48.584	0.015	0.015	0.000	0.000	0.000	0.000
292	A	295	GLN	0	-0.066	-0.022	43.362	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.008	-0.004	42.858	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.877	0.946	44.627	0.020	0.020	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.903	0.967	43.495	0.021	0.021	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.923	-0.958	39.984	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.843	0.957	38.177	0.039	0.039	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.040	0.024	33.519	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	ILE	0	-0.048	-0.036	36.329	0.003	0.003	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.006	-0.004	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.027	-0.016	36.177	0.002	0.002	0.000	0.000	0.000	0.000
302	A	305	ASP	-1	-0.718	-0.853	36.608	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	306	PRO	0	0.001	0.023	35.634	0.002	0.002	0.000	0.000	0.000	0.000
304	A	307	ALA	0	-0.053	-0.032	37.925	0.002	0.002	0.000	0.000	0.000	0.000
305	A	308	ASP	-1	-0.805	-0.905	39.654	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.023	0.025	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	THR	0	-0.068	-0.065	43.653	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.015	0.006	36.624	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	ASN	0	0.074	0.039	37.306	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	313	VAL	0	-0.011	-0.009	32.505	0.001	0.001	0.000	0.000	0.000	0.000
311	A	314	ALA	0	-0.018	-0.011	33.134	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	GLU	-1	-0.906	-0.956	34.164	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.014	0.010	36.004	0.002	0.002	0.000	0.000	0.000	0.000
314	A	317	TYR	0	-0.055	-0.019	30.672	0.003	0.003	0.000	0.000	0.000	0.000
315	A	318	ARG	1	0.788	0.866	28.798	0.029	0.029	0.000	0.000	0.000	0.000
316	A	319	TRP	0	0.041	-0.009	28.063	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.724	-0.824	28.553	-0.046	-0.046	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.051	-0.027	24.040	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	322	VAL	0	-0.027	-0.019	23.772	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	323	ALA	0	0.082	0.051	23.991	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	324	GLN	0	-0.017	0.001	23.499	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	325	ARG	1	0.861	0.925	19.388	0.074	0.074	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.075	0.033	20.307	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	327	SER	0	0.024	0.019	22.089	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	328	GLN	0	-0.074	-0.047	18.758	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	329	CYS	0	-0.040	-0.015	17.470	-0.036	-0.036	0.000	0.000	0.000	0.000
327	A	330	LEU	0	0.080	0.021	18.362	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	331	LYS	1	0.864	0.944	19.603	0.144	0.144	0.000	0.000	0.000	0.000
329	A	332	GLN	0	-0.068	-0.028	14.591	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	333	ASP	-1	-0.791	-0.894	13.303	-0.491	-0.491	0.000	0.000	0.000	0.000
331	A	334	CYS	0	-0.128	-0.049	13.993	0.025	0.025	0.000	0.000	0.000	0.000
332	A	335	CYS	0	-0.040	-0.021	15.655	0.037	0.037	0.000	0.000	0.000	0.000
333	A	336	TYR	0	0.048	0.037	18.468	0.040	0.040	0.000	0.000	0.000	0.000
334	A	337	ASP	-1	-0.795	-0.886	18.930	-0.222	-0.222	0.000	0.000	0.000	0.000
335	A	338	ASN	0	-0.068	-0.061	17.893	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	339	ARG	1	0.830	0.897	20.347	0.159	0.159	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.920	-0.951	19.948	-0.226	-0.226	0.000	0.000	0.000	0.000
338	A	341	ASN	0	-0.075	-0.030	22.921	0.026	0.026	0.000	0.000	0.000	0.000
339	A	342	PRO	0	-0.002	0.003	23.272	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	343	ILE	0	-0.029	-0.009	20.969	0.008	0.008	0.000	0.000	0.000	0.000
341	A	344	SER	0	-0.018	-0.001	24.078	0.008	0.008	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.026	-0.014	27.049	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	346	TRP	0	-0.010	0.004	26.743	0.005	0.005	0.000	0.000	0.000	0.000
344	A	347	ASN	0	-0.009	-0.007	30.780	0.002	0.002	0.000	0.000	0.000	0.000
345	A	348	VAL	0	0.046	0.016	34.145	0.004	0.004	0.000	0.000	0.000	0.000
346	A	349	NME	0	-0.026	0.001	32.697	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )