FMO DATABASE

FMODB ID: 1N8QZ

Calculation Name: 4GJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GJ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PM74

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2891758.415121
FMO2-HF: Nuclear repulsion	2801706.081884
FMO2-HF: Total energy	-90052.333237
FMO2-MP2: Total energy	-90314.149442

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-32.695	-28.011	24.709	-12.848	-16.546	-0.045

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.030

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	4	ILE	0	0.019	0.009	3.643	-1.693	0.397	-0.003	-0.924	-1.163	0.001
4	A	5	ILE	0	-0.014	-0.010	5.252	0.348	0.379	-0.001	-0.001	-0.029	0.000
5	A	6	PRO	0	-0.008	0.003	8.237	0.080	0.080	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.003	0.000	11.218	0.057	0.057	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.074	-0.035	13.835	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.821	-0.899	17.608	-0.396	-0.396	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.021	-0.024	20.113	0.017	0.017	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.006	-0.011	23.554	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.845	-0.901	27.073	-0.137	-0.137	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.018	-0.011	27.542	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.890	-0.936	27.046	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.008	-0.011	20.912	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.020	-0.014	22.832	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.839	0.908	15.237	0.416	0.416	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.015	0.016	21.563	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.032	-0.016	21.294	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.865	0.898	19.396	0.362	0.362	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.034	0.017	23.456	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.931	-0.948	25.020	-0.158	-0.158	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.016	-0.020	28.294	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.962	-0.964	25.690	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.016	-0.011	26.413	0.019	0.019	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.890	0.952	25.792	0.149	0.149	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.837	0.934	22.471	0.254	0.254	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.023	0.003	25.048	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.071	-0.069	20.760	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	LYS	1	1.003	0.991	25.630	0.169	0.169	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.058	-0.022	21.451	0.017	0.017	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.063	0.025	25.021	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.080	0.033	22.316	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.044	0.029	21.647	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.931	0.956	22.484	0.121	0.121	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.812	0.905	18.343	0.295	0.295	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.073	0.024	15.737	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.805	0.881	17.857	0.124	0.124	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.869	-0.905	18.685	-0.275	-0.275	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.056	0.002	14.032	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.748	-0.862	14.651	-0.190	-0.190	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.895	0.948	16.339	0.156	0.156	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.011	0.002	14.855	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.008	-0.005	13.320	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.023	-0.015	10.692	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.943	0.963	9.899	0.264	0.264	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.775	-0.854	8.154	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.021	-0.007	10.981	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.057	0.034	12.166	0.040	0.040	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.025	0.011	14.059	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.008	0.004	16.939	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.736	-0.867	19.469	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.003	-0.021	21.721	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.002	-0.015	24.675	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.021	0.006	26.909	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.112	-0.045	24.012	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.897	0.953	26.078	0.185	0.185	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.789	-0.872	29.272	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.008	0.013	29.745	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.090	-0.057	30.791	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.875	0.922	32.496	0.100	0.100	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.828	0.911	24.930	0.157	0.157	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.037	-0.024	26.078	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.050	0.001	27.402	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.029	0.024	28.427	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.019	-0.006	25.412	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.016	0.001	22.880	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.826	-0.898	24.385	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.781	0.873	26.212	0.107	0.107	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.061	-0.036	21.768	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.005	-0.006	21.504	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.844	0.924	22.317	0.078	0.078	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.820	-0.880	24.507	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.072	-0.020	17.977	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.019	-0.009	19.959	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.091	-0.029	14.324	0.030	0.030	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.017	-0.019	11.882	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.021	0.019	14.343	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.008	-0.007	11.315	0.072	0.072	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.031	0.011	15.677	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.044	0.023	18.221	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.019	0.002	19.035	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.001	0.000	22.038	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.049	-0.006	21.086	0.018	0.018	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.896	0.937	23.952	0.140	0.140	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.022	0.001	26.669	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.903	0.939	27.315	0.045	0.045	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.859	-0.935	28.279	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.790	-0.875	26.537	-0.141	-0.141	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.001	-0.007	22.728	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.858	0.920	24.687	0.046	0.046	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.028	0.018	27.169	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.020	-0.019	22.748	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.017	-0.009	20.401	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.838	-0.894	23.677	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.121	-0.054	25.110	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.024	0.008	23.390	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.077	-0.028	19.035	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.862	0.942	14.566	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.775	0.859	10.808	0.313	0.313	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.014	0.010	16.628	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.038	-0.025	14.993	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.036	0.023	17.647	0.017	0.017	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.092	0.023	18.793	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.010	0.006	20.740	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.008	-0.001	23.774	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.033	0.024	21.541	0.013	0.013	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.027	0.008	23.599	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.858	0.935	26.407	0.166	0.166	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.790	-0.897	28.057	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.037	0.024	26.492	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.026	-0.017	27.130	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.043	0.030	27.795	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.045	-0.013	23.337	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.011	-0.007	24.081	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.898	-0.937	25.681	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.016	-0.005	22.855	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.009	-0.011	19.000	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.871	0.932	22.792	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.918	-0.937	25.373	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.020	-0.004	22.616	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.026	0.026	21.122	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.008	-0.014	16.925	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.838	-0.901	13.220	0.115	0.115	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.023	0.011	15.176	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.004	0.005	17.242	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.036	-0.014	12.759	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.005	-0.003	15.314	0.016	0.016	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.025	-0.017	15.009	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.037	-0.025	15.466	0.062	0.062	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.840	-0.906	15.853	-0.449	-0.449	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.070	-0.058	15.983	0.042	0.042	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.031	0.009	18.422	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.015	0.001	20.095	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.923	0.971	21.920	0.141	0.141	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.915	-0.957	25.599	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.836	-0.937	22.249	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.014	0.002	17.367	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.006	-0.002	20.987	0.013	0.013	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.023	-0.005	20.420	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.017	-0.004	21.571	0.018	0.018	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.900	-0.950	26.336	-0.120	-0.120	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.833	0.908	25.304	0.107	0.107	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.927	0.948	23.336	0.072	0.072	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.029	0.009	15.709	0.004	0.004	0.000	0.000	0.000	0.000
145	A	154	MET	0	0.041	0.013	17.801	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.799	-0.871	19.578	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	156	VAL	0	-0.035	-0.018	20.514	0.013	0.013	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.015	-0.015	15.151	0.002	0.002	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.856	-0.934	18.885	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	159	PHE	0	-0.054	-0.019	20.890	0.022	0.022	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.017	-0.045	19.752	0.016	0.016	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.010	0.019	17.782	0.012	0.012	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.082	-0.038	19.004	0.044	0.044	0.000	0.000	0.000	0.000
154	A	163	LYS	1	0.860	0.928	21.804	0.031	0.031	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.005	0.012	19.572	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.012	0.001	15.922	0.010	0.010	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.902	0.953	10.919	-0.266	-0.266	0.000	0.000	0.000	0.000
158	A	167	HIS	0	-0.016	-0.018	9.885	-0.148	-0.148	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.029	0.018	11.131	0.056	0.056	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.032	-0.015	10.364	-0.187	-0.187	0.000	0.000	0.000	0.000
161	A	170	CYS	0	-0.029	-0.005	10.725	0.138	0.138	0.000	0.000	0.000	0.000
162	A	171	THR	0	0.037	0.019	11.462	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	172	ASP	-1	-0.778	-0.869	13.980	-0.291	-0.291	0.000	0.000	0.000	0.000
164	A	173	ILE	0	-0.019	-0.011	15.986	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	174	SER	0	0.008	-0.009	18.358	0.048	0.048	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.782	0.903	14.938	0.368	0.368	0.000	0.000	0.000	0.000
167	A	176	ASP	-1	-0.812	-0.905	15.764	-0.380	-0.380	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.044	0.036	15.765	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.017	-0.026	18.279	0.012	0.012	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.062	-0.026	17.180	0.024	0.024	0.000	0.000	0.000	0.000
171	A	180	GLN	0	0.025	0.002	16.611	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	181	GLY	0	0.047	0.056	13.587	0.008	0.008	0.000	0.000	0.000	0.000
173	A	182	VAL	0	0.013	0.001	8.360	0.017	0.017	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.054	-0.039	11.655	0.092	0.092	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.023	-0.004	8.945	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.934	0.967	10.700	0.084	0.084	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.034	0.028	12.899	0.026	0.026	0.000	0.000	0.000	0.000
178	A	187	TYR	0	0.011	-0.033	8.182	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	188	LYS	1	0.925	0.953	9.130	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	189	LEU	0	0.025	0.032	10.431	0.080	0.080	0.000	0.000	0.000	0.000
181	A	190	ILE	0	0.020	0.005	11.347	0.030	0.030	0.000	0.000	0.000	0.000
182	A	191	HIS	0	-0.025	-0.012	7.502	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.976	-0.982	10.349	0.111	0.111	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.019	-0.004	13.226	0.052	0.052	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.041	-0.020	13.505	0.033	0.033	0.000	0.000	0.000	0.000
186	A	195	PRO	0	0.029	0.015	11.194	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	196	ASN	0	-0.045	-0.026	10.640	0.105	0.105	0.000	0.000	0.000	0.000
188	A	197	ILE	0	-0.025	-0.001	10.973	0.030	0.030	0.000	0.000	0.000	0.000
189	A	198	CYS	0	-0.071	-0.030	7.754	0.061	0.061	0.000	0.000	0.000	0.000
190	A	199	ILE	0	0.038	0.012	6.901	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.012	0.010	5.693	-0.959	-0.959	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.050	0.017	5.841	0.353	0.353	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.020	-0.018	7.563	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.030	0.017	10.488	0.085	0.085	0.000	0.000	0.000	0.000
195	A	204	GLY	0	-0.020	-0.022	12.234	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.048	-0.021	8.702	0.025	0.025	0.000	0.000	0.000	0.000
197	A	206	ALA	0	-0.014	-0.001	11.379	0.035	0.035	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.043	-0.028	12.036	0.066	0.066	0.000	0.000	0.000	0.000
199	A	208	LEU	0	0.083	0.025	9.823	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.865	0.924	8.822	0.043	0.043	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.803	-0.903	8.886	-0.458	-0.458	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.012	-0.006	4.918	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.863	-0.916	4.294	-0.051	0.064	-0.001	-0.015	-0.100	0.000
204	A	213	ASN	0	-0.045	-0.025	6.469	0.544	0.544	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.017	-0.012	3.741	-0.078	0.130	0.004	-0.038	-0.173	0.000
206	A	215	LYS	1	0.833	0.921	2.599	-3.603	-1.162	1.540	-1.618	-2.364	0.007
207	A	216	GLY	0	-0.046	-0.018	1.998	-6.560	-7.956	5.462	-1.643	-2.423	0.026
208	A	217	ILE	0	-0.049	-0.016	3.741	-2.258	-1.858	0.003	-0.066	-0.338	0.000
209	A	218	CYS	0	-0.006	0.018	3.182	-0.416	0.600	0.051	-0.400	-0.668	0.000
210	A	219	SER	0	-0.011	0.003	1.723	-15.340	-18.918	13.519	-5.692	-4.249	-0.058
211	A	220	GLY	0	0.003	-0.007	2.640	-1.141	0.692	1.364	-1.645	-1.551	-0.018
212	A	221	VAL	0	0.007	0.006	2.636	-0.477	-0.039	0.776	-0.201	-1.013	-0.001
213	A	222	ILE	0	0.010	0.007	5.083	0.255	0.253	-0.001	-0.002	0.006	0.000
214	A	223	VAL	0	-0.029	-0.010	7.418	0.079	0.079	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.016	0.001	10.187	0.067	0.067	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.936	0.945	13.939	0.341	0.341	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.021	0.016	12.468	0.039	0.039	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.018	0.018	10.833	0.025	0.025	0.000	0.000	0.000	0.000
219	A	228	LEU	0	-0.047	-0.020	14.715	0.055	0.055	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.821	-0.900	17.908	-0.251	-0.251	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.004	0.008	17.999	0.026	0.026	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.054	-0.015	15.376	0.017	0.017	0.000	0.000	0.000	0.000
223	A	232	PHE	0	0.006	0.004	9.369	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.028	-0.043	14.247	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	234	VAL	0	0.034	-0.002	10.825	-0.082	-0.082	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.850	-0.901	10.642	-0.457	-0.457	0.000	0.000	0.000	0.000
227	A	236	GLU	-1	-0.921	-0.962	11.845	-0.357	-0.357	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.031	0.009	8.334	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	238	ILE	0	-0.019	-0.016	6.910	-0.306	-0.306	0.000	0.000	0.000	0.000
230	A	239	ARG	1	0.930	0.970	7.694	0.228	0.228	0.000	0.000	0.000	0.000
231	A	240	CYS	0	0.009	0.011	6.879	0.042	0.042	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.003	0.010	2.306	-0.487	0.084	1.975	-0.444	-2.102	-0.002
233	A	242	ALA	0	-0.019	0.015	4.088	-0.562	-0.413	0.000	-0.069	-0.080	0.000
234	A	243	ASN	0	0.014	0.011	3.050	0.059	0.427	0.021	-0.090	-0.299	0.000

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