FMO DATABASE

FMODB ID: VQJ41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2888294.611888
FMO2-HF: Nuclear repulsion	2798243.23194
FMO2-HF: Total energy	-90051.379948
FMO2-MP2: Total energy	-90313.119561

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.
-31.112	-32.065	33.74	-15.79	-16.996	-0.052

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 : -0.027 / q_NPA : -0.045

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	0.021	0.011	3.481	-1.788	0.366	0.021	-0.935	-1.241	0.001
4	A	5	ILE	0	-0.007	-0.006	5.141	0.383	0.417	-0.001	-0.001	-0.031	0.000
5	A	6	PRO	0	-0.007	0.001	8.101	0.095	0.095	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.014	0.008	11.112	0.065	0.065	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.095	-0.051	13.729	0.039	0.039	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.871	-0.933	17.505	-0.417	-0.417	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.018	-0.027	20.016	0.017	0.017	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.022	-0.018	23.447	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.885	-0.931	26.972	-0.142	-0.142	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.025	-0.016	27.423	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.973	-0.983	26.948	-0.167	-0.167	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.000	-0.007	20.867	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.012	-0.004	22.756	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.877	0.937	15.489	0.428	0.428	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.002	0.012	21.506	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.028	-0.017	21.264	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.875	0.912	19.274	0.373	0.373	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.026	0.010	23.332	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.917	-0.943	24.893	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.021	-0.018	28.160	0.011	0.011	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.955	-0.962	25.660	-0.223	-0.223	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.029	-0.017	26.392	0.023	0.023	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.961	0.987	25.763	0.156	0.156	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.849	0.946	22.708	0.269	0.269	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.031	0.005	24.998	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.073	-0.058	21.062	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	LYS	1	1.016	1.000	25.571	0.189	0.189	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.032	-0.016	21.881	0.015	0.015	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.071	0.031	24.940	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.078	0.032	22.202	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.053	0.032	21.526	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.928	0.955	22.359	0.140	0.140	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.879	0.960	18.134	0.328	0.328	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.064	0.020	15.432	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.832	0.910	17.732	0.148	0.148	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.920	-0.949	18.390	-0.286	-0.286	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.030	-0.010	13.941	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.782	-0.895	14.547	-0.237	-0.237	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.899	0.948	16.216	0.183	0.183	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.015	0.003	14.719	0.024	0.024	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.014	-0.007	13.240	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.044	-0.024	10.572	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.974	0.977	9.791	0.274	0.274	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.754	-0.857	8.064	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.026	-0.009	10.828	-0.141	-0.141	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.065	0.033	11.966	0.044	0.044	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.028	0.011	13.909	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.015	0.007	16.838	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.745	-0.870	19.297	-0.177	-0.177	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.002	-0.019	21.617	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.018	0.013	24.536	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.022	0.008	26.732	0.012	0.012	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.107	-0.044	23.877	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.893	0.957	25.928	0.180	0.180	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.829	-0.917	29.142	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.018	0.011	29.597	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.079	-0.033	30.605	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.914	0.950	32.282	0.102	0.102	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.842	0.924	24.559	0.162	0.162	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.041	-0.036	25.919	0.015	0.015	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.047	0.002	27.169	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.049	0.033	28.170	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.026	-0.009	25.257	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.015	0.000	22.660	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.904	-0.954	24.225	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.815	0.900	26.184	0.121	0.121	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.059	-0.041	21.445	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.012	-0.001	21.474	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.949	0.985	22.286	0.087	0.087	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.864	-0.905	24.379	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.082	-0.024	17.810	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.029	-0.007	19.875	0.023	0.023	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.088	-0.023	14.251	0.031	0.031	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.032	-0.029	11.877	0.017	0.017	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.015	0.016	14.314	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.005	-0.010	11.030	0.087	0.087	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.030	0.013	15.480	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.036	0.020	18.032	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.021	0.004	18.835	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.011	-0.001	21.867	0.023	0.023	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.056	-0.006	20.866	0.018	0.018	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.895	0.936	23.769	0.143	0.143	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.030	0.023	26.485	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.973	0.981	27.087	0.044	0.044	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.861	-0.940	28.264	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.806	-0.908	26.197	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.008	-0.008	22.763	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.952	0.979	24.668	0.046	0.046	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.020	0.017	27.150	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.018	-0.019	22.200	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.030	-0.015	20.343	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.882	-0.925	23.654	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.138	-0.067	25.099	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.006	-0.003	23.362	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.069	-0.024	18.879	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.922	0.979	14.833	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.791	0.876	10.623	0.351	0.351	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.025	0.016	16.608	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.036	-0.022	14.774	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.032	0.018	17.433	0.017	0.017	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.090	0.022	18.630	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.010	0.008	20.603	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.005	-0.004	23.659	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.036	0.023	21.459	0.013	0.013	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.026	0.019	23.487	0.012	0.012	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.853	0.932	26.326	0.161	0.161	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.808	-0.918	27.942	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.041	0.025	26.359	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.045	-0.017	26.981	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.074	0.046	27.592	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.029	-0.001	23.192	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.018	-0.008	24.179	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.906	-0.942	25.677	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.008	0.001	22.816	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.010	-0.013	19.054	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.871	0.932	22.785	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.974	-0.968	25.365	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.010	-0.009	22.595	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.020	0.023	21.109	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.001	-0.016	16.887	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.892	-0.950	12.853	0.162	0.162	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.015	0.005	15.158	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.007	0.006	17.241	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.028	-0.011	12.546	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.007	-0.006	15.135	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.026	-0.020	14.877	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.046	-0.029	15.396	0.064	0.064	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.857	-0.922	15.831	-0.436	-0.436	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.072	-0.043	15.897	0.045	0.045	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.034	0.005	18.504	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.021	0.002	20.134	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.913	0.967	21.820	0.124	0.124	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.915	-0.954	25.529	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.881	-0.954	23.319	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.013	-0.003	17.155	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.018	-0.005	21.072	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.006	-0.008	20.494	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.021	-0.008	21.577	0.017	0.017	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.892	-0.948	26.356	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.826	0.916	25.173	0.089	0.089	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.980	0.986	23.245	0.052	0.052	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.040	0.010	15.773	0.006	0.006	0.000	0.000	0.000	0.000
145	A	154	MET	0	0.046	0.016	17.889	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.820	-0.912	19.512	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	156	VAL	0	-0.042	-0.018	20.419	0.013	0.013	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.023	-0.022	15.069	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.885	-0.948	18.768	0.001	0.001	0.000	0.000	0.000	0.000
150	A	159	PHE	0	-0.064	-0.022	20.783	0.019	0.019	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.030	-0.058	19.590	0.015	0.015	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.014	0.019	17.554	0.016	0.016	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.025	-0.004	18.885	0.040	0.040	0.000	0.000	0.000	0.000
154	A	163	LYS	1	0.847	0.918	21.751	0.007	0.007	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.004	0.010	19.573	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.006	0.004	15.834	0.010	0.010	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.893	0.953	10.900	-0.346	-0.346	0.000	0.000	0.000	0.000
158	A	167	HIS	0	-0.002	0.002	9.787	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.026	0.013	10.949	0.049	0.049	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.024	-0.007	10.229	-0.185	-0.185	0.000	0.000	0.000	0.000
161	A	170	CYS	0	-0.029	-0.002	10.675	0.145	0.145	0.000	0.000	0.000	0.000
162	A	171	THR	0	0.040	0.024	11.483	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	172	ASP	-1	-0.792	-0.886	14.006	-0.268	-0.268	0.000	0.000	0.000	0.000
164	A	173	ILE	0	-0.006	-0.002	15.966	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	174	SER	0	0.004	0.004	18.226	0.047	0.047	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.805	0.907	14.897	0.352	0.352	0.000	0.000	0.000	0.000
167	A	176	ASP	-1	-0.806	-0.900	15.720	-0.391	-0.391	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.044	0.035	15.671	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.022	-0.021	18.267	0.009	0.009	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.058	-0.030	17.487	0.025	0.025	0.000	0.000	0.000	0.000
171	A	180	GLN	0	0.025	0.001	16.808	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	181	GLY	0	0.042	0.058	13.639	0.012	0.012	0.000	0.000	0.000	0.000
173	A	182	VAL	0	0.010	0.003	8.401	0.021	0.021	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.060	-0.052	11.640	0.105	0.105	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.031	0.003	9.251	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.930	0.963	10.744	0.054	0.054	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.042	0.030	12.836	0.034	0.034	0.000	0.000	0.000	0.000
178	A	187	TYR	0	0.019	-0.027	8.113	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	188	LYS	1	0.930	0.950	9.499	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	189	LEU	0	0.047	0.029	10.418	0.082	0.082	0.000	0.000	0.000	0.000
181	A	190	ILE	0	0.004	0.010	11.184	0.024	0.024	0.000	0.000	0.000	0.000
182	A	191	HIS	0	-0.024	-0.015	7.674	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.986	-0.983	10.292	0.178	0.178	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.014	-0.001	13.198	0.044	0.044	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.033	-0.018	13.330	0.025	0.025	0.000	0.000	0.000	0.000
186	A	195	PRO	0	0.024	0.013	11.146	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	196	ASN	0	-0.044	-0.028	10.572	0.147	0.147	0.000	0.000	0.000	0.000
188	A	197	ILE	0	-0.025	0.003	10.672	0.022	0.022	0.000	0.000	0.000	0.000
189	A	198	CYS	0	-0.069	-0.029	7.664	0.113	0.113	0.000	0.000	0.000	0.000
190	A	199	ILE	0	0.037	0.013	6.787	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.012	0.009	5.581	-0.987	-0.987	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.047	0.014	5.808	0.368	0.368	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.021	-0.017	7.586	-0.092	-0.092	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.025	0.018	10.502	0.096	0.096	0.000	0.000	0.000	0.000
195	A	204	GLY	0	-0.016	-0.021	12.120	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.050	-0.020	8.708	0.025	0.025	0.000	0.000	0.000	0.000
197	A	206	ALA	0	-0.009	-0.005	11.334	0.031	0.031	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.022	-0.023	12.079	0.061	0.061	0.000	0.000	0.000	0.000
199	A	208	LEU	0	0.095	0.031	9.871	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.897	0.956	9.021	0.104	0.104	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.791	-0.896	8.997	-0.454	-0.454	0.000	0.000	0.000	0.000
202	A	211	LEU	0	-0.007	-0.011	5.047	-0.076	-0.076	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.922	-0.958	4.536	-0.020	0.062	-0.001	-0.005	-0.076	0.000
204	A	213	ASN	0	-0.038	-0.027	6.775	0.557	0.557	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.019	-0.009	3.766	-0.091	0.112	0.004	-0.036	-0.171	0.000
206	A	215	LYS	1	0.885	0.950	2.675	-3.017	-0.565	1.082	-1.442	-2.093	0.006
207	A	216	GLY	0	-0.055	-0.021	2.064	-6.735	-7.059	4.186	-1.567	-2.295	0.025
208	A	217	ILE	0	-0.046	-0.006	3.813	-2.233	-1.835	0.003	-0.069	-0.332	0.000
209	A	218	CYS	0	-0.004	0.014	3.152	-0.812	0.476	0.059	-0.563	-0.784	0.000
210	A	219	SER	0	-0.007	0.017	1.583	-14.278	-24.269	22.666	-8.425	-4.250	-0.062
211	A	220	GLY	0	0.003	-0.006	2.622	-1.558	0.441	1.572	-1.774	-1.797	-0.019
212	A	221	VAL	0	0.013	0.009	2.667	-0.243	0.066	0.950	-0.156	-1.102	-0.001
213	A	222	ILE	0	0.018	0.010	5.028	0.229	0.234	-0.001	-0.003	-0.001	0.000
214	A	223	VAL	0	-0.020	-0.003	7.421	0.094	0.094	0.000	0.000	0.000	0.000
215	A	224	GLY	0	-0.034	-0.025	10.140	0.076	0.076	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.936	0.952	13.887	0.360	0.360	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.032	0.024	12.483	0.040	0.040	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.024	0.021	10.904	0.025	0.025	0.000	0.000	0.000	0.000
219	A	228	LEU	0	-0.061	-0.030	14.691	0.059	0.059	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.814	-0.914	17.906	-0.280	-0.280	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.017	-0.002	18.002	0.028	0.028	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.055	-0.013	15.365	0.017	0.017	0.000	0.000	0.000	0.000
223	A	232	PHE	0	0.020	0.011	9.723	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	233	SER	0	0.010	0.015	14.262	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	234	VAL	0	0.034	0.001	10.724	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.894	-0.958	10.612	-0.534	-0.534	0.000	0.000	0.000	0.000
227	A	236	GLU	-1	-0.936	-0.974	11.852	-0.417	-0.417	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.023	0.003	8.381	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	238	ILE	0	-0.011	-0.009	6.945	-0.344	-0.344	0.000	0.000	0.000	0.000
230	A	239	ARG	1	0.925	0.964	7.764	0.274	0.274	0.000	0.000	0.000	0.000
231	A	240	CYS	0	-0.028	-0.006	7.307	0.109	0.109	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.002	0.005	2.059	-0.282	-0.313	3.183	-0.675	-2.476	-0.002
233	A	242	ALA	0	-0.026	0.012	4.110	-0.554	-0.423	0.000	-0.056	-0.075	0.000
234	A	243	ASN	0	0.015	0.012	3.075	0.347	0.685	0.017	-0.083	-0.272	0.000

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