FMO DATABASE

FMODB ID: N148Q

Calculation Name: 4XQ7-A-Xray372

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: 2023-06-20

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5796671.229353
FMO2-HF: Nuclear repulsion	5656213.740293
FMO2-HF: Total energy	-140457.48906
FMO2-MP2: Total energy	-140866.548309

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-34.738	-27.637	17.611	-9.457	-15.253	-0.02

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	7	LEU	0	-0.014	0.005	3.165	-5.175	-1.910	0.095	-1.761	-1.599	0.002
4	A	8	TYR	0	0.034	-0.008	5.357	-0.093	0.020	-0.001	-0.001	-0.111	0.000
5	A	9	SER	0	0.048	0.048	3.456	-0.838	0.011	0.033	-0.343	-0.539	-0.002
6	A	10	THR	0	-0.067	-0.043	1.890	-14.097	-14.906	8.024	-3.159	-4.056	-0.039
7	A	11	PRO	0	0.017	0.009	3.767	1.065	1.403	0.002	-0.170	-0.170	-0.001
8	A	12	ALA	0	0.091	0.060	6.453	-0.595	-0.595	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.046	0.024	8.666	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.890	0.940	4.209	1.297	1.494	-0.001	-0.007	-0.189	0.000
11	A	15	LEU	0	0.010	0.013	4.695	-1.011	-0.954	-0.001	-0.002	-0.053	0.000
12	A	16	ASP	-1	-0.777	-0.892	6.462	-0.705	-0.705	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.040	-0.019	4.985	0.683	0.683	0.000	0.000	0.000	0.000
14	A	18	PHE	0	0.017	0.010	2.696	-1.267	0.378	1.868	-0.906	-2.607	0.006
15	A	19	VAL	0	0.027	0.004	4.142	1.055	1.118	0.001	-0.032	-0.032	0.000
16	A	20	ALA	0	-0.029	-0.015	7.973	0.410	0.410	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.007	0.001	5.274	1.707	1.707	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.009	0.002	2.052	-13.354	-11.971	7.591	-3.076	-5.897	0.014
19	A	23	LEU	0	-0.003	0.012	6.973	-0.370	-0.370	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.015	0.015	9.938	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.014	0.011	12.328	0.210	0.210	0.000	0.000	0.000	0.000
22	A	26	HIS	0	0.021	-0.001	14.817	0.069	0.069	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.874	0.927	16.358	-0.598	-0.598	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.781	-0.889	19.627	0.417	0.417	0.000	0.000	0.000	0.000
25	A	29	TRP	0	-0.054	-0.029	18.466	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.855	0.916	19.607	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.844	-0.921	21.293	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.779	-0.885	23.526	0.114	0.114	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.023	0.013	21.915	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.057	-0.042	24.928	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.809	-0.869	27.247	0.038	0.038	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.058	0.039	28.217	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.017	-0.022	27.342	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.777	0.862	30.286	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.041	0.017	32.862	0.001	0.001	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.014	0.019	32.375	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.834	-0.905	32.168	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.809	-0.883	36.050	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.054	0.033	38.310	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.030	-0.020	36.321	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.824	0.900	39.390	0.063	0.063	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.038	-0.021	41.789	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.806	-0.889	43.692	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	48	HIS	0	-0.099	-0.056	45.399	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.018	0.018	41.873	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.011	-0.030	47.759	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.004	0.003	50.422	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.813	0.882	48.096	0.089	0.089	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.779	0.883	48.642	0.084	0.084	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.076	0.036	50.796	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.002	-0.006	53.843	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.857	-0.908	53.206	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	57	GLN	0	0.016	0.002	52.302	0.002	0.002	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.817	-0.892	52.512	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.070	-0.027	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.870	0.937	46.141	0.052	0.052	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.030	0.021	40.211	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.022	-0.002	43.609	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.797	0.895	37.016	0.125	0.125	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.033	0.027	34.933	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.078	-0.036	33.264	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.882	0.936	27.919	0.082	0.082	0.000	0.000	0.000	0.000
63	A	67	VAL	0	-0.032	-0.036	28.728	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.067	0.044	25.373	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.026	-0.017	20.466	0.021	0.021	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.053	0.001	21.537	0.012	0.012	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.031	0.007	24.126	0.031	0.031	0.000	0.000	0.000	0.000
68	A	72	ASN	0	-0.014	-0.019	22.466	0.020	0.020	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.003	0.008	21.746	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.010	-0.027	18.044	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.010	0.013	17.353	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.044	0.023	12.266	0.012	0.012	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.810	0.886	8.290	-0.847	-0.847	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.024	0.011	12.617	0.107	0.107	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.003	0.015	14.171	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.919	0.939	15.111	0.214	0.214	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.791	-0.850	20.339	-0.290	-0.290	0.000	0.000	0.000	0.000
78	A	82	VAL	0	0.005	0.001	22.956	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.796	-0.888	24.253	-0.354	-0.354	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.001	-0.004	28.186	0.011	0.011	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.011	-0.004	31.852	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.007	0.002	34.740	0.013	0.013	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.007	-0.013	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.030	-0.003	41.375	0.009	0.009	0.000	0.000	0.000	0.000
85	A	89	SER	0	0.012	0.004	44.593	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	CYS	0	-0.033	0.001	47.234	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.024	0.002	43.068	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	HIS	1	0.858	0.921	48.205	0.089	0.089	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.021	-0.003	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.078	0.013	42.511	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.055	0.027	45.539	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.826	-0.893	48.222	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.005	-0.001	43.166	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.030	0.010	43.509	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.867	0.935	44.547	0.100	0.100	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.012	-0.015	46.628	0.006	0.006	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.004	0.016	37.548	0.010	0.010	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.877	0.894	39.815	0.175	0.175	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.794	-0.896	42.637	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.034	0.011	41.988	0.007	0.007	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.019	0.004	37.770	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.932	0.957	41.184	0.116	0.116	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.073	-0.007	43.446	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.031	0.011	39.035	0.007	0.007	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.022	0.010	38.999	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.844	0.930	40.802	0.067	0.067	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.036	-0.032	43.755	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	MET	0	0.006	0.007	35.405	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	TRP	0	0.043	0.011	38.316	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.077	-0.036	41.518	0.007	0.007	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.042	-0.011	40.738	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.007	-0.024	40.758	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.854	-0.920	39.461	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.051	-0.024	35.488	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.021	-0.008	35.948	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.875	-0.924	36.762	0.025	0.025	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.085	-0.030	31.740	0.010	0.010	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.057	0.029	32.224	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.077	-0.035	32.181	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.869	-0.928	29.734	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.899	-0.948	29.716	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.008	-0.006	32.471	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.775	0.880	27.874	0.192	0.192	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.048	-0.013	34.964	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.708	-0.822	29.646	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.062	-0.049	33.790	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.694	0.789	26.483	0.287	0.287	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.023	0.023	31.614	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.063	0.037	33.423	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.798	-0.902	34.313	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.037	0.027	32.499	0.005	0.005	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.052	-0.018	34.528	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.039	-0.032	29.156	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.023	0.014	30.772	0.008	0.008	0.000	0.000	0.000	0.000
135	A	139	THR	0	0.002	0.005	26.531	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.013	0.006	28.554	0.006	0.006	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.036	-0.033	27.604	0.005	0.005	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.073	-0.036	24.334	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.871	0.899	27.632	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.038	-0.012	27.528	0.006	0.006	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.095	-0.094	22.028	0.007	0.007	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.006	0.022	25.144	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.846	-0.876	20.186	0.091	0.091	0.000	0.000	0.000	0.000
144	A	148	PRO	0	0.017	0.008	23.093	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.067	-0.032	22.109	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	150	THR	0	0.006	-0.006	23.776	0.010	0.010	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.018	-0.017	26.182	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.005	0.007	28.068	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.005	0.001	30.800	0.009	0.009	0.000	0.000	0.000	0.000
150	A	154	VAL	0	0.023	0.013	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.034	-0.005	35.656	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.040	0.006	38.504	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.031	0.024	40.529	0.012	0.012	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.865	0.929	42.001	0.097	0.097	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.022	0.018	42.488	0.006	0.006	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.026	0.032	38.619	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.040	0.023	42.723	0.005	0.005	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.035	-0.037	42.217	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.010	0.013	40.481	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.070	0.039	38.214	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.016	-0.011	33.605	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	166	ASN	0	0.004	0.005	31.342	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.022	-0.009	35.258	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.016	-0.021	38.469	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.034	-0.011	39.435	0.010	0.010	0.000	0.000	0.000	0.000
166	A	170	PRO	0	0.025	0.031	42.641	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.032	0.003	45.564	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.841	-0.933	46.588	-0.121	-0.121	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.008	0.008	43.736	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.017	-0.009	38.317	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.018	-0.001	44.695	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.092	-0.066	47.279	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.006	-0.007	40.863	0.003	0.003	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.015	0.005	44.425	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.900	0.952	46.453	0.116	0.116	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.039	-0.015	46.929	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	CYS	0	-0.043	-0.017	45.614	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	GLY	0	-0.036	-0.009	42.873	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.008	-0.013	41.082	0.007	0.007	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.003	0.006	36.664	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.003	-0.043	34.230	0.012	0.012	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.014	0.009	28.976	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	187	PHE	0	0.047	0.016	32.112	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	188	CME	0	0.001	0.052	34.952	0.022	0.022	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.073	0.038	35.382	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.062	-0.051	36.424	0.004	0.004	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.038	0.000	36.648	0.011	0.011	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.023	0.011	32.642	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.796	-0.889	32.003	-0.151	-0.151	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.034	-0.009	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	195	GLN	0	-0.023	-0.015	30.035	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.775	0.881	27.896	0.162	0.162	0.000	0.000	0.000	0.000
193	A	197	ASN	0	0.000	-0.019	27.623	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	198	PHE	0	0.058	0.035	27.062	0.005	0.005	0.000	0.000	0.000	0.000
195	A	199	VAL	0	0.016	0.022	22.632	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.849	0.934	23.993	0.166	0.166	0.000	0.000	0.000	0.000
197	A	201	HIS	0	-0.054	-0.023	25.085	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.781	0.876	23.301	0.345	0.345	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.093	0.049	21.728	0.009	0.009	0.000	0.000	0.000	0.000
200	A	204	THR	0	0.003	-0.009	17.335	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.856	0.940	13.362	0.698	0.698	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.065	0.036	16.044	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.788	0.894	17.512	0.248	0.248	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.029	-0.017	12.181	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	209	LEU	0	0.067	0.043	12.805	-0.222	-0.222	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.006	0.005	14.449	-0.111	-0.111	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.805	0.901	12.718	0.347	0.347	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.018	0.017	8.043	-0.136	-0.136	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.041	0.023	11.388	-0.222	-0.222	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.835	0.897	14.351	0.648	0.648	0.000	0.000	0.000	0.000
211	A	215	HIS	0	-0.016	0.003	7.347	0.554	0.554	0.000	0.000	0.000	0.000
212	A	216	TRP	0	0.047	0.006	11.274	0.043	0.043	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.012	-0.024	12.113	0.068	0.068	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.069	-0.058	14.359	0.214	0.214	0.000	0.000	0.000	0.000
215	A	219	GLN	0	-0.012	0.002	10.031	0.203	0.203	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.052	-0.057	7.696	0.066	0.066	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.024	-0.008	14.119	0.154	0.154	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.878	0.934	17.721	0.695	0.695	0.000	0.000	0.000	0.000
219	A	223	ALA	0	0.014	0.002	15.648	0.113	0.113	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.961	0.996	15.771	1.117	1.117	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.049	-0.037	18.131	0.073	0.073	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.029	0.029	20.668	0.048	0.048	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.950	0.963	22.944	0.442	0.442	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.013	0.026	25.296	0.038	0.038	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.006	0.014	26.569	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.016	-0.012	21.530	0.004	0.004	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.033	0.036	23.584	0.029	0.029	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.021	0.035	23.861	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.034	-0.002	19.182	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	234	TYR	0	-0.010	-0.025	22.479	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.027	0.010	25.255	0.005	0.005	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.017	0.013	19.627	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.832	-0.895	21.018	-0.543	-0.543	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.006	0.001	22.072	0.003	0.003	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.006	0.009	22.192	0.018	0.018	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.020	-0.032	17.818	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.054	-0.023	20.630	0.004	0.004	0.000	0.000	0.000	0.000
238	A	242	TYR	0	0.030	0.016	23.268	0.014	0.014	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.023	0.010	21.033	0.022	0.022	0.000	0.000	0.000	0.000
240	A	244	TRP	0	-0.018	-0.012	20.598	0.014	0.014	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.789	-0.866	22.454	-0.334	-0.334	0.000	0.000	0.000	0.000
242	A	246	MET	0	-0.034	-0.028	26.216	0.035	0.035	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.012	0.025	24.005	0.015	0.015	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.094	-0.070	21.507	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.941	-0.966	24.927	-0.244	-0.244	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.914	-0.960	25.499	-0.277	-0.277	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.780	-0.869	23.881	-0.287	-0.287	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.972	-0.997	21.744	-0.254	-0.254	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.148	-0.085	19.843	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.010	0.014	15.831	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	255	MET	0	0.028	0.009	15.490	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	256	LEU	0	-0.021	-0.020	9.622	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.814	-0.922	10.726	-1.463	-1.463	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.765	-0.842	12.299	-0.726	-0.726	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.031	0.031	15.890	0.040	0.040	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.035	-0.055	10.995	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.033	0.002	14.127	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	262	THR	0	0.028	-0.001	15.808	0.104	0.104	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.051	-0.017	17.031	0.073	0.073	0.000	0.000	0.000	0.000
260	A	264	MET	0	-0.048	-0.027	14.742	0.039	0.039	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.808	-0.893	17.979	-0.805	-0.805	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.030	-0.022	21.095	0.068	0.068	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.058	-0.039	18.533	0.047	0.047	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.051	-0.026	21.408	0.024	0.024	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.901	-0.934	24.233	-0.456	-0.456	0.000	0.000	0.000	0.000
266	A	270	TYR	0	-0.091	-0.086	26.244	0.031	0.031	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.857	-0.911	27.924	-0.395	-0.395	0.000	0.000	0.000	0.000
268	A	272	VAL	0	-0.009	-0.006	30.426	0.035	0.035	0.000	0.000	0.000	0.000
269	A	273	ILE	0	-0.016	0.010	25.738	0.027	0.027	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.019	-0.029	30.369	0.026	0.026	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.033	0.014	27.535	0.009	0.009	0.000	0.000	0.000	0.000
272	A	276	TYR	0	0.003	-0.012	31.872	0.015	0.015	0.000	0.000	0.000	0.000
273	A	277	TRP	0	0.022	-0.009	27.650	0.006	0.006	0.000	0.000	0.000	0.000
274	A	278	THR	0	-0.014	-0.003	34.400	0.006	0.006	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.958	0.985	32.008	0.244	0.244	0.000	0.000	0.000	0.000
276	A	280	TYR	0	-0.024	-0.041	32.034	0.007	0.007	0.000	0.000	0.000	0.000
277	A	281	TYR	0	0.018	-0.008	36.066	0.017	0.017	0.000	0.000	0.000	0.000
278	A	282	THR	0	0.011	-0.005	39.759	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	283	LEU	0	0.003	-0.004	41.936	0.003	0.003	0.000	0.000	0.000	0.000
280	A	284	HIS	0	0.027	0.027	44.663	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	ASN	0	-0.006	0.001	46.933	0.006	0.006	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.105	0.034	47.644	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	287	ILE	0	-0.003	0.005	48.124	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.005	0.006	42.795	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.821	-0.885	44.062	-0.176	-0.176	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.823	-0.897	45.123	-0.171	-0.171	0.000	0.000	0.000	0.000
287	A	291	CYS	0	-0.021	-0.004	41.847	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.030	0.013	39.524	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	293	ARG	1	0.835	0.881	41.176	0.178	0.178	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.752	0.859	43.700	0.166	0.166	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.033	-0.015	38.616	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.001	-0.010	36.874	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.861	0.937	39.290	0.188	0.188	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.790	0.895	38.455	0.267	0.267	0.000	0.000	0.000	0.000
295	A	299	GLU	-1	-0.925	-0.961	36.465	-0.302	-0.302	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.846	0.938	33.136	0.321	0.321	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.035	0.025	28.858	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	302	ILE	0	-0.075	-0.035	31.468	0.017	0.017	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.014	-0.001	26.692	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.037	-0.019	30.960	0.005	0.005	0.000	0.000	0.000	0.000
301	A	305	ASP	-1	-0.693	-0.828	31.922	-0.309	-0.309	0.000	0.000	0.000	0.000
302	A	306	PRO	0	0.005	0.029	30.185	0.026	0.026	0.000	0.000	0.000	0.000
303	A	307	ALA	0	-0.058	-0.030	33.461	0.022	0.022	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.789	-0.871	35.095	-0.200	-0.200	0.000	0.000	0.000	0.000
305	A	309	PRO	0	0.035	0.032	36.950	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.039	-0.063	39.224	0.000	0.000	0.000	0.000	0.000	0.000
307	A	311	LEU	0	-0.041	-0.002	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	ASN	0	0.025	0.012	32.891	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.017	-0.019	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	314	ALA	0	0.010	0.006	29.043	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.773	-0.863	30.083	-0.294	-0.294	0.000	0.000	0.000	0.000
312	A	316	GLY	0	0.018	0.013	32.774	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	TYR	0	-0.037	-0.011	27.698	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.795	0.846	26.670	0.474	0.474	0.000	0.000	0.000	0.000
315	A	319	TRP	0	0.034	-0.017	23.462	-0.072	-0.072	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.702	-0.797	24.933	-0.567	-0.567	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.052	-0.021	21.787	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	322	VAL	0	-0.026	-0.015	20.021	-0.081	-0.081	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.089	0.057	20.316	-0.098	-0.098	0.000	0.000	0.000	0.000
320	A	324	GLN	0	-0.012	0.002	21.566	-0.076	-0.076	0.000	0.000	0.000	0.000
321	A	325	ARG	1	0.801	0.886	16.766	0.904	0.904	0.000	0.000	0.000	0.000
322	A	326	ALA	0	0.063	0.035	16.734	-0.154	-0.154	0.000	0.000	0.000	0.000
323	A	327	SER	0	0.035	0.023	17.413	-0.077	-0.077	0.000	0.000	0.000	0.000
324	A	328	GLN	0	-0.046	-0.024	15.948	0.019	0.019	0.000	0.000	0.000	0.000
325	A	329	CYS	0	0.018	0.019	12.679	-0.191	-0.191	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.009	-0.005	13.236	-0.198	-0.198	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.821	0.918	15.173	1.065	1.065	0.000	0.000	0.000	0.000
328	A	332	GLN	0	-0.039	-0.013	10.372	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	333	ASP	-1	-0.803	-0.908	7.397	-2.753	-2.753	0.000	0.000	0.000	0.000
330	A	334	CYS	0	-0.095	-0.037	7.218	0.165	0.165	0.000	0.000	0.000	0.000
331	A	335	CYS	0	-0.041	-0.019	8.539	0.205	0.205	0.000	0.000	0.000	0.000
332	A	336	TYR	0	0.050	0.030	11.324	0.308	0.308	0.000	0.000	0.000	0.000
333	A	337	ASP	-1	-0.768	-0.881	11.434	-0.990	-0.990	0.000	0.000	0.000	0.000
334	A	338	ASN	0	-0.098	-0.069	10.867	-0.090	-0.090	0.000	0.000	0.000	0.000
335	A	339	ARG	1	0.830	0.906	13.549	0.537	0.537	0.000	0.000	0.000	0.000
336	A	340	GLU	-1	-0.915	-0.943	15.465	-0.774	-0.774	0.000	0.000	0.000	0.000
337	A	341	ASN	0	-0.080	-0.041	17.183	0.079	0.079	0.000	0.000	0.000	0.000
338	A	342	PRO	0	-0.003	-0.002	16.143	-0.126	-0.126	0.000	0.000	0.000	0.000
339	A	343	ILE	0	-0.060	-0.026	12.916	0.081	0.081	0.000	0.000	0.000	0.000
340	A	344	SER	0	-0.017	-0.024	16.317	0.021	0.021	0.000	0.000	0.000	0.000
341	A	345	SER	0	-0.043	-0.032	18.469	-0.038	-0.038	0.000	0.000	0.000	0.000
342	A	346	TRP	0	-0.073	-0.042	18.278	0.043	0.043	0.000	0.000	0.000	0.000
343	A	347	ASN	0	-0.015	-0.012	22.657	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.005	0.010	24.708	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)