FMO DATABASE

FMODB ID: GN1R1

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	OptH
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	-5787368.573004
FMO2-HF: Nuclear repulsion	5646913.372494
FMO2-HF: Total energy	-140455.20051
FMO2-MP2: Total energy	-140864.188459

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.
-25.866	-16.166	11.681	-7.7	-13.679	-0.031

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 : -0.006 / 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	3.373	-4.895	-1.163	0.022	-1.853	-1.900	0.006
4	A	8	TYR	0	0.025	-0.007	5.293	0.067	0.180	-0.001	0.000	-0.111	0.000
5	A	9	SER	0	0.083	0.051	3.557	-0.796	-0.080	0.014	-0.241	-0.490	-0.001
6	A	10	THR	0	-0.065	-0.039	2.021	-12.315	-11.164	4.579	-2.437	-3.293	-0.036
7	A	11	PRO	0	0.038	0.014	3.919	1.077	1.343	0.001	-0.100	-0.167	0.000
8	A	12	ALA	0	0.117	0.074	6.606	-0.643	-0.643	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.018	-0.008	9.115	0.067	0.067	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.912	0.951	4.363	0.156	0.296	-0.001	-0.004	-0.135	0.000
11	A	15	LEU	0	0.024	0.012	4.897	-1.224	-1.182	-0.001	0.000	-0.040	0.000
12	A	16	ASP	-1	-0.867	-0.936	6.729	-1.045	-1.045	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.022	-0.018	5.332	0.494	0.494	0.000	0.000	0.000	0.000
14	A	18	PHE	0	0.007	0.014	2.506	-1.234	-0.292	2.627	-0.970	-2.599	0.006
15	A	19	VAL	0	0.029	0.010	4.256	0.925	0.977	0.000	-0.019	-0.032	0.000
16	A	20	ALA	0	-0.012	-0.018	7.965	0.389	0.389	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.021	-0.020	5.861	1.226	1.226	0.000	0.000	0.000	0.000
18	A	22	TRP	0	0.006	0.016	2.610	-6.944	-4.398	4.441	-2.076	-4.912	-0.006
19	A	23	LEU	0	-0.029	-0.002	6.982	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.044	-0.005	9.844	0.016	0.016	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.017	0.012	12.462	0.151	0.151	0.000	0.000	0.000	0.000
22	A	26	HIS	0	0.074	0.030	14.878	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.918	0.947	16.395	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.862	-0.945	19.776	0.242	0.242	0.000	0.000	0.000	0.000
25	A	29	TRP	0	-0.042	-0.005	18.288	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.935	0.961	19.934	0.195	0.195	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.934	-0.969	21.448	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.800	-0.878	23.306	0.041	0.041	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.008	0.001	21.774	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.090	-0.065	24.888	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.754	-0.841	27.217	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.045	0.028	28.233	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.028	-0.024	27.429	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.837	0.910	30.361	0.035	0.035	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.034	0.041	33.016	0.004	0.004	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.038	0.023	32.252	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.932	-0.983	32.606	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.890	-0.959	35.890	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.048	0.020	38.196	0.000	0.000	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.034	-0.023	36.258	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.856	0.933	39.560	0.105	0.105	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.015	-0.016	41.998	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.902	-0.928	43.590	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	48	HIS	0	-0.080	-0.043	45.433	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.030	0.024	41.811	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.019	-0.014	47.732	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.015	0.008	49.934	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.860	0.902	48.234	0.110	0.110	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.840	0.918	48.490	0.105	0.105	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.056	0.029	50.400	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.005	-0.008	53.386	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.847	-0.904	52.963	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.023	-0.012	52.191	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.818	-0.884	52.217	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.089	-0.044	46.487	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.907	0.946	46.277	0.082	0.082	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.032	0.025	39.863	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.036	-0.026	43.260	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.862	0.929	37.345	0.155	0.155	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.052	0.040	34.503	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.086	-0.036	33.185	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.969	0.995	28.238	0.162	0.162	0.000	0.000	0.000	0.000
63	A	67	VAL	0	-0.021	-0.023	28.425	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.104	0.057	24.859	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.023	0.013	19.877	0.039	0.039	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.058	-0.004	21.307	0.013	0.013	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.024	0.014	23.946	0.038	0.038	0.000	0.000	0.000	0.000
68	A	72	ASN	0	0.006	-0.007	22.293	0.010	0.010	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.026	-0.010	21.629	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.031	-0.033	17.848	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.027	0.007	17.419	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.047	0.024	12.296	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.848	0.911	8.367	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.003	-0.002	12.140	0.154	0.154	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.025	0.004	13.868	0.020	0.020	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.940	0.952	14.175	0.450	0.450	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.795	-0.875	19.986	-0.376	-0.376	0.000	0.000	0.000	0.000
78	A	82	VAL	0	-0.028	-0.019	23.138	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.896	-0.944	25.153	-0.406	-0.406	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.024	-0.019	28.160	0.008	0.008	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.004	0.003	31.693	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.001	0.001	34.560	0.012	0.012	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.009	-0.012	36.920	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.045	0.002	40.958	0.010	0.010	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.010	0.003	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	CYS	0	-0.036	-0.003	47.328	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.027	-0.009	42.471	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	HIS	1	0.904	0.937	47.745	0.110	0.110	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.045	0.029	48.461	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.077	0.024	42.343	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.054	0.019	45.491	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.892	-0.945	47.955	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.005	-0.003	42.989	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.011	0.003	43.396	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.910	0.967	44.455	0.118	0.118	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.072	-0.048	46.704	0.005	0.005	0.000	0.000	0.000	0.000
97	A	101	HIS	0	0.009	0.007	37.537	0.011	0.011	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.990	0.975	40.966	0.178	0.178	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.906	-0.944	42.700	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.021	0.000	41.824	0.006	0.006	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.005	0.014	37.428	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.974	0.977	40.662	0.144	0.144	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.068	-0.007	42.765	0.007	0.007	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.018	0.002	38.783	0.007	0.007	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.027	0.004	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.850	0.932	40.249	0.093	0.093	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.016	-0.020	43.227	0.008	0.008	0.000	0.000	0.000	0.000
108	A	112	MET	0	-0.002	0.002	35.030	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	TRP	0	0.024	0.010	38.090	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.034	-0.008	41.165	0.010	0.010	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.034	0.006	40.140	0.006	0.006	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.024	0.000	40.505	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.900	-0.951	38.713	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.037	-0.026	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.043	-0.023	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.864	-0.925	36.611	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.096	-0.040	31.567	0.008	0.008	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.023	0.017	31.732	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.081	-0.031	31.934	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.932	-0.962	29.658	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.907	-0.950	29.161	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.014	-0.011	32.061	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.800	0.903	27.252	0.244	0.244	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.051	-0.022	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.785	-0.889	28.993	-0.313	-0.313	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.012	-0.017	33.244	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.730	0.837	26.284	0.353	0.353	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.057	0.022	31.565	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.084	0.029	33.227	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.893	-0.972	34.187	-0.231	-0.231	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.022	0.020	32.132	0.005	0.005	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.057	-0.018	34.240	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.006	-0.009	28.650	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.022	0.007	30.282	0.013	0.013	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.004	-0.002	26.598	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	140	ILE	0	0.028	0.017	28.151	0.012	0.012	0.000	0.000	0.000	0.000
137	A	141	GLN	0	0.023	0.005	27.287	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.056	-0.040	24.524	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.865	0.902	27.515	0.035	0.035	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.020	0.011	27.193	0.011	0.011	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.069	-0.066	22.180	0.012	0.012	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.021	0.028	25.310	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.899	-0.932	20.083	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	148	PRO	0	0.002	0.004	22.475	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.057	-0.024	21.980	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	150	THR	0	0.010	-0.001	23.934	0.028	0.028	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.012	-0.004	25.800	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.007	-0.001	27.806	0.007	0.007	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.000	0.002	30.488	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	VAL	0	0.032	0.017	32.873	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.038	-0.003	35.439	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.038	0.002	38.110	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.026	0.021	40.146	0.010	0.010	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.965	0.983	41.660	0.129	0.129	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.014	0.010	42.400	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.015	0.021	38.716	0.004	0.004	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.001	-0.001	42.781	0.004	0.004	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.052	-0.044	41.965	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.034	0.023	40.651	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.047	0.024	37.870	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.012	-0.023	33.716	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	166	ASN	0	0.011	-0.007	31.341	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.021	0.020	35.365	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.001	-0.016	38.555	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.040	-0.008	39.200	0.010	0.010	0.000	0.000	0.000	0.000
166	A	170	PRO	0	0.055	0.042	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.040	0.009	45.399	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.858	-0.946	46.424	-0.139	-0.139	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.000	0.007	43.241	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.017	-0.010	38.056	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.013	0.007	44.413	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.080	-0.048	47.023	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.008	-0.006	40.617	0.003	0.003	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.006	-0.006	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.910	0.966	46.207	0.132	0.132	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.046	-0.020	46.693	0.004	0.004	0.000	0.000	0.000	0.000
177	A	181	CYS	0	-0.022	0.009	45.699	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	GLY	0	-0.054	-0.046	43.352	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.013	-0.012	41.026	0.006	0.006	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.046	-0.012	37.139	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.008	-0.036	33.525	0.009	0.009	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.036	0.011	28.691	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	187	PHE	0	0.025	0.064	31.820	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	188	CME	0	-0.011	0.050	34.151	0.020	0.020	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.049	0.021	35.150	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.054	-0.053	36.180	0.005	0.005	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.017	0.001	36.163	0.012	0.012	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.045	0.025	32.549	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.951	-0.992	31.830	-0.203	-0.203	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.032	-0.010	32.367	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.004	0.006	29.612	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.868	0.943	27.828	0.217	0.217	0.000	0.000	0.000	0.000
193	A	197	ASN	0	-0.033	-0.027	27.514	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	198	PHE	0	0.063	0.040	27.237	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	VAL	0	0.039	0.036	22.605	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.902	0.951	23.905	0.225	0.225	0.000	0.000	0.000	0.000
197	A	201	HIS	0	-0.085	-0.026	25.047	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.878	0.938	23.088	0.402	0.402	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.098	0.055	21.738	0.010	0.010	0.000	0.000	0.000	0.000
200	A	204	THR	0	0.031	0.006	17.361	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.931	0.970	14.316	0.621	0.621	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.081	0.048	16.368	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.755	0.881	17.620	0.350	0.350	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.044	-0.019	12.525	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	209	LEU	0	0.073	0.043	12.872	-0.234	-0.234	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.010	0.000	14.432	-0.108	-0.108	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.828	0.907	12.553	0.657	0.657	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.020	0.023	8.117	-0.152	-0.152	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.049	0.028	11.293	-0.216	-0.216	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.821	0.905	14.163	0.783	0.783	0.000	0.000	0.000	0.000
211	A	215	HIS	0	0.002	-0.001	7.086	0.562	0.562	0.000	0.000	0.000	0.000
212	A	216	TRP	0	0.044	0.010	11.148	0.002	0.002	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.021	-0.011	11.985	0.084	0.084	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.050	-0.046	14.306	0.211	0.211	0.000	0.000	0.000	0.000
215	A	219	GLN	0	-0.007	-0.006	10.082	0.150	0.150	0.000	0.000	0.000	0.000
216	A	220	TYR	0	0.024	0.018	7.648	-0.208	-0.208	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.044	-0.007	13.714	0.173	0.173	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.934	0.959	17.336	0.790	0.790	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.013	-0.008	15.128	0.113	0.113	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.931	0.972	15.645	1.115	1.115	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.056	-0.034	18.007	0.076	0.076	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.013	0.014	20.252	0.036	0.036	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.961	0.966	22.493	0.477	0.477	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.028	0.006	24.874	0.038	0.038	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.026	0.018	26.267	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.013	-0.010	21.206	0.004	0.004	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.048	0.045	23.640	0.031	0.031	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.020	0.029	23.715	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.063	0.008	18.437	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	234	TYR	0	-0.041	-0.031	22.168	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.049	0.018	24.779	0.008	0.008	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.017	0.015	19.057	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.857	-0.934	20.640	-0.654	-0.654	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.010	-0.004	21.826	0.009	0.009	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.005	0.013	21.775	0.021	0.021	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.009	-0.015	17.867	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.033	-0.021	20.685	0.009	0.009	0.000	0.000	0.000	0.000
238	A	242	TYR	0	0.020	0.011	23.292	0.033	0.033	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.038	0.014	21.111	0.023	0.023	0.000	0.000	0.000	0.000
240	A	244	TRP	0	-0.003	-0.002	20.802	0.020	0.020	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.849	-0.903	22.599	-0.357	-0.357	0.000	0.000	0.000	0.000
242	A	246	MET	0	-0.030	-0.020	26.294	0.037	0.037	0.000	0.000	0.000	0.000
243	A	247	GLY	0	-0.018	-0.001	23.925	0.018	0.018	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.065	-0.052	21.617	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.954	-0.968	24.932	-0.261	-0.261	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-1.015	-1.020	25.716	-0.302	-0.302	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.785	-0.882	23.498	-0.305	-0.305	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-1.036	-1.030	22.476	-0.299	-0.299	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.127	-0.057	20.140	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	254	PHE	0	0.046	0.025	16.169	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	255	MET	0	0.017	0.014	15.721	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	256	LEU	0	-0.003	-0.006	9.918	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.831	-0.929	11.155	-1.306	-1.306	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.854	-0.937	12.509	-0.720	-0.720	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.014	0.023	15.855	0.043	0.043	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.044	-0.051	10.806	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.040	0.018	14.092	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	262	THR	0	0.040	0.012	15.813	0.110	0.110	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.047	-0.018	16.871	0.068	0.068	0.000	0.000	0.000	0.000
260	A	264	MET	0	-0.053	-0.019	14.731	0.021	0.021	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.799	-0.915	17.967	-0.762	-0.762	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.033	-0.024	21.040	0.068	0.068	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.069	-0.038	18.480	0.047	0.047	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.047	-0.026	20.965	0.034	0.034	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.911	-0.937	23.838	-0.450	-0.450	0.000	0.000	0.000	0.000
266	A	270	TYR	0	0.001	-0.023	26.037	0.031	0.031	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.934	-0.969	27.650	-0.391	-0.391	0.000	0.000	0.000	0.000
268	A	272	VAL	0	-0.009	-0.005	30.433	0.036	0.036	0.000	0.000	0.000	0.000
269	A	273	ILE	0	-0.029	0.005	25.855	0.019	0.019	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.050	-0.035	30.330	0.023	0.023	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.005	0.027	27.409	0.010	0.010	0.000	0.000	0.000	0.000
272	A	276	TYR	0	-0.012	-0.020	31.698	0.010	0.010	0.000	0.000	0.000	0.000
273	A	277	TRP	0	0.005	-0.014	27.509	0.006	0.006	0.000	0.000	0.000	0.000
274	A	278	THR	0	-0.013	-0.011	34.183	0.007	0.007	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.944	0.982	32.266	0.271	0.271	0.000	0.000	0.000	0.000
276	A	280	TYR	0	-0.046	-0.055	32.479	0.009	0.009	0.000	0.000	0.000	0.000
277	A	281	TYR	0	0.018	0.003	35.896	0.018	0.018	0.000	0.000	0.000	0.000
278	A	282	THR	0	0.026	0.012	39.534	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.006	-0.017	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	HIS	0	0.032	0.031	44.449	0.003	0.003	0.000	0.000	0.000	0.000
281	A	285	ASN	0	0.023	0.011	46.847	0.004	0.004	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.097	0.044	47.701	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.008	0.007	47.855	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	288	ILE	0	-0.006	-0.006	42.845	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.923	-0.966	44.239	-0.184	-0.184	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.956	-0.974	45.061	-0.181	-0.181	0.000	0.000	0.000	0.000
287	A	291	CYS	0	-0.035	-0.020	41.838	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.024	0.010	39.378	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	293	ARG	1	0.950	0.966	41.106	0.191	0.191	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.904	0.948	43.038	0.183	0.183	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.067	-0.023	38.493	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.003	-0.002	36.980	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.875	0.945	39.087	0.195	0.195	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.900	0.966	38.838	0.254	0.254	0.000	0.000	0.000	0.000
295	A	299	GLU	-1	-0.918	-0.956	35.907	-0.318	-0.318	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.843	0.957	33.029	0.322	0.322	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.040	0.024	29.159	0.001	0.001	0.000	0.000	0.000	0.000
298	A	302	ILE	0	-0.050	-0.036	31.467	0.013	0.013	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.004	-0.005	26.494	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.025	-0.015	30.787	0.003	0.003	0.000	0.000	0.000	0.000
301	A	305	ASP	-1	-0.717	-0.852	31.628	-0.354	-0.354	0.000	0.000	0.000	0.000
302	A	306	PRO	0	0.001	0.022	30.098	0.028	0.028	0.000	0.000	0.000	0.000
303	A	307	ALA	0	-0.055	-0.032	33.210	0.023	0.023	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.803	-0.903	34.860	-0.234	-0.234	0.000	0.000	0.000	0.000
305	A	309	PRO	0	0.026	0.026	36.615	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.067	-0.065	38.826	0.002	0.002	0.000	0.000	0.000	0.000
307	A	311	LEU	0	-0.017	0.005	32.853	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	312	ASN	0	0.069	0.037	32.663	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.008	-0.009	28.290	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.016	-0.010	29.068	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.910	-0.958	30.001	-0.308	-0.308	0.000	0.000	0.000	0.000
312	A	316	GLY	0	0.013	0.010	32.679	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	317	TYR	0	-0.056	-0.020	27.615	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.792	0.868	26.341	0.491	0.491	0.000	0.000	0.000	0.000
315	A	319	TRP	0	0.040	-0.008	23.412	-0.075	-0.075	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.724	-0.825	25.002	-0.561	-0.561	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.050	-0.027	21.636	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	322	VAL	0	-0.034	-0.020	19.922	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.088	0.053	20.259	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	324	GLN	0	-0.019	0.000	21.153	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	325	ARG	1	0.859	0.925	16.634	0.947	0.947	0.000	0.000	0.000	0.000
322	A	326	ALA	0	0.078	0.035	16.634	-0.148	-0.148	0.000	0.000	0.000	0.000
323	A	327	SER	0	0.025	0.020	17.254	-0.064	-0.064	0.000	0.000	0.000	0.000
324	A	328	GLN	0	-0.075	-0.047	16.007	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	329	CYS	0	-0.041	-0.015	12.578	-0.192	-0.192	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.082	0.021	13.084	-0.179	-0.179	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.865	0.943	15.419	0.956	0.956	0.000	0.000	0.000	0.000
328	A	332	GLN	0	-0.069	-0.027	10.159	-0.068	-0.068	0.000	0.000	0.000	0.000
329	A	333	ASP	-1	-0.792	-0.895	7.973	-1.727	-1.727	0.000	0.000	0.000	0.000
330	A	334	CYS	0	-0.129	-0.050	6.925	0.191	0.191	0.000	0.000	0.000	0.000
331	A	335	CYS	0	-0.034	-0.019	8.507	0.184	0.184	0.000	0.000	0.000	0.000
332	A	336	TYR	0	0.045	0.037	11.492	0.287	0.287	0.000	0.000	0.000	0.000
333	A	337	ASP	-1	-0.797	-0.886	11.772	-0.817	-0.817	0.000	0.000	0.000	0.000
334	A	338	ASN	0	-0.073	-0.063	11.340	-0.147	-0.147	0.000	0.000	0.000	0.000
335	A	339	ARG	1	0.835	0.900	14.060	0.386	0.386	0.000	0.000	0.000	0.000
336	A	340	GLU	-1	-0.919	-0.950	15.136	-0.662	-0.662	0.000	0.000	0.000	0.000
337	A	341	ASN	0	-0.075	-0.029	17.196	0.063	0.063	0.000	0.000	0.000	0.000
338	A	342	PRO	0	-0.005	0.002	16.523	-0.094	-0.094	0.000	0.000	0.000	0.000
339	A	343	ILE	0	-0.028	-0.009	13.097	0.071	0.071	0.000	0.000	0.000	0.000
340	A	344	SER	0	-0.016	0.001	16.428	0.034	0.034	0.000	0.000	0.000	0.000
341	A	345	SER	0	-0.025	-0.014	18.981	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	346	TRP	0	-0.011	0.003	18.651	0.030	0.030	0.000	0.000	0.000	0.000
343	A	347	ASN	0	-0.014	-0.003	22.685	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.001	0.000	24.979	-0.007	-0.007	0.000	0.000	0.000	0.000

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