FMO DATABASE

FMODB ID: K31G3

Calculation Name: 1HYQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HYQ

Chain ID: A

ChEMBL ID:

UniProt ID: O29562

Base Structure: X-ray

Registration Date: 2023-06-21

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2615417.494921
FMO2-HF: Nuclear repulsion	2531903.694771
FMO2-HF: Total energy	-83513.80015
FMO2-MP2: Total energy	-83760.895035

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:VAL)

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

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.
-17.357	-8.589	3.634	-5.103	-7.3	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	4	THR	0	0.038	0.021	3.701	-0.408	1.461	-0.013	-0.765	-1.092	0.003
4	A	5	ILE	0	-0.028	-0.019	6.267	-0.551	-0.551	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.014	0.000	9.671	0.038	0.038	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.026	-0.009	12.887	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.036	0.007	15.660	0.000	0.000	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.019	-0.014	18.995	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.030	0.020	22.646	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.832	0.903	26.037	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.089	0.033	26.515	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.017	0.007	27.294	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.043	0.024	24.290	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.015	-0.001	24.995	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.835	0.925	19.300	-0.190	-0.190	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.061	0.028	19.435	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.027	-0.011	19.632	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.026	-0.009	17.685	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.019	-0.026	14.121	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.028	0.023	15.161	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.060	-0.053	16.649	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.023	0.035	12.973	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.087	0.034	12.206	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.011	-0.021	13.194	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.069	-0.043	15.934	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.005	-0.005	9.289	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.053	0.037	11.975	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.082	-0.038	12.970	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.103	-0.040	13.017	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.042	-0.026	12.631	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.035	-0.005	7.736	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.775	-0.863	6.874	-0.679	-0.679	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.036	-0.039	6.541	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.038	0.003	7.665	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.048	-0.016	8.972	0.219	0.219	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.028	0.016	10.629	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.825	-0.930	13.190	0.182	0.182	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.007	-0.015	16.087	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.893	-0.951	17.857	0.141	0.141	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.029	0.001	21.030	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.025	-0.012	23.783	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	MET	0	0.009	0.001	25.731	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.080	-0.043	26.902	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.001	-0.008	21.513	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.020	-0.007	16.139	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.847	-0.923	20.413	0.061	0.061	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.005	0.015	22.574	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.043	-0.033	21.839	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.075	-0.039	16.852	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.007	-0.010	21.567	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.090	-0.032	18.687	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.961	-0.976	23.731	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.002	-0.006	24.509	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.001	0.007	19.555	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.061	-0.031	23.501	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.008	0.019	20.350	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.022	0.003	19.554	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.058	0.010	14.314	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.023	-0.005	18.382	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.004	-0.005	21.804	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.009	0.007	16.392	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.095	-0.043	18.280	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.056	-0.020	20.545	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.030	-0.007	22.424	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.929	-0.959	23.507	0.052	0.052	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.013	-0.009	21.342	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.848	0.921	18.030	0.052	0.052	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.066	0.029	11.555	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.871	-0.935	14.691	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.920	-0.971	15.660	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.040	-0.009	16.236	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.011	-0.008	11.268	0.035	0.035	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.021	-0.010	14.981	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.002	-0.003	15.546	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.045	0.016	16.438	0.019	0.019	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.040	-0.038	18.255	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.032	-0.031	17.583	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.004	0.020	15.659	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.035	0.016	12.580	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.851	0.926	8.970	0.603	0.603	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.033	-0.030	12.669	0.063	0.063	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.031	0.018	11.834	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.008	0.021	14.862	0.049	0.049	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.084	0.030	17.327	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.007	0.014	18.453	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.055	-0.033	21.620	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.030	0.015	21.226	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.124	0.035	15.600	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.879	-0.920	19.837	0.148	0.148	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.029	-0.017	22.773	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.042	0.020	18.262	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.996	0.987	19.433	-0.237	-0.237	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.850	0.925	20.856	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.059	-0.025	23.381	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.032	0.014	21.626	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.016	-0.008	19.480	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.903	-0.937	17.671	0.165	0.165	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.993	1.000	16.707	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.013	-0.016	15.553	0.018	0.018	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.929	-0.962	12.411	0.448	0.448	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.877	-0.928	11.744	0.312	0.312	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.054	-0.034	11.666	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.003	-0.013	9.493	0.017	0.017	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.029	-0.010	7.743	0.387	0.387	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.000	-0.003	7.111	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.033	-0.013	7.339	-0.210	-0.210	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.046	-0.020	3.548	-0.585	-0.134	0.012	-0.117	-0.346	0.000
108	A	109	GLU	-1	-0.936	-0.963	2.901	-4.380	-2.958	0.152	-0.695	-0.880	-0.008
109	A	110	SER	0	-0.131	-0.063	5.251	-0.721	-0.661	-0.001	-0.001	-0.058	0.000
110	A	111	THR	0	-0.029	-0.011	4.408	0.748	0.850	-0.001	-0.009	-0.091	0.000
111	A	112	ASP	-1	-0.865	-0.907	2.323	-8.780	-5.936	1.322	-1.743	-2.423	-0.013
112	A	113	ILE	0	-0.048	-0.046	2.530	-2.609	-0.971	2.165	-1.647	-2.156	-0.030
113	A	114	LEU	0	0.024	0.021	4.558	-0.299	-0.095	-0.001	-0.012	-0.191	0.000
114	A	115	LEU	0	-0.035	-0.023	6.240	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.053	0.017	9.788	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.770	-0.835	12.395	0.136	0.136	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.009	-0.008	15.876	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.022	-0.004	17.780	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.046	-0.016	21.484	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.042	0.027	23.735	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.040	-0.034	23.113	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.877	-0.907	23.716	0.155	0.155	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.912	0.926	23.526	-0.134	-0.134	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.014	-0.029	21.022	0.020	0.020	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.035	0.036	19.331	0.033	0.033	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.005	-0.013	18.683	0.030	0.030	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.052	-0.016	16.947	0.016	0.016	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.054	0.025	14.957	0.047	0.047	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.029	-0.009	13.892	0.075	0.075	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.024	-0.005	14.086	0.028	0.028	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.022	0.003	11.746	0.012	0.012	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.020	0.012	9.301	0.203	0.203	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.016	0.011	4.013	-0.228	-0.050	-0.001	-0.114	-0.063	0.000
134	A	135	GLU	-1	-0.851	-0.923	8.019	0.088	0.088	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.002	0.002	11.528	0.061	0.061	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.009	0.005	14.003	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.014	-0.003	15.813	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.002	0.005	19.262	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.000	-0.007	21.789	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.049	-0.026	25.549	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.030	0.003	28.692	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.833	-0.892	31.063	0.057	0.057	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.104	0.027	32.033	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.004	0.021	32.772	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.031	-0.001	28.091	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.008	0.012	28.387	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.012	-0.003	28.650	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.907	-0.946	28.600	0.093	0.093	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.033	0.014	25.264	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.030	0.018	24.682	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.834	0.905	25.993	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.020	0.006	20.802	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.821	0.925	21.288	-0.091	-0.091	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.025	0.003	21.632	0.010	0.010	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.048	-0.025	20.623	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.059	0.025	17.552	0.012	0.012	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.845	-0.915	18.332	0.141	0.141	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.814	0.909	20.545	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.057	-0.034	17.386	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.008	0.018	16.732	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.041	-0.010	13.010	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.927	0.957	12.924	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.006	-0.002	14.047	0.028	0.028	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.005	0.012	10.844	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.008	-0.006	14.206	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.050	-0.044	17.586	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.005	0.002	18.233	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.010	-0.002	21.104	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.008	-0.035	24.032	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.858	0.940	25.818	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.010	0.026	27.899	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.001	-0.008	30.701	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.017	-0.029	30.788	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.021	-0.002	32.962	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.053	0.027	35.691	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.001	0.005	30.072	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.865	-0.918	31.042	0.017	0.017	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.028	-0.021	31.682	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.047	0.030	31.635	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.829	0.904	24.407	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.005	-0.006	28.484	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.948	-0.967	30.401	0.040	0.040	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.009	-0.024	26.558	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.795	-0.889	24.327	0.050	0.050	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.020	-0.001	27.093	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.053	-0.016	30.133	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.060	-0.036	24.566	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.922	-0.959	25.095	0.091	0.091	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.002	0.003	21.207	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.903	0.954	17.885	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.021	-0.011	20.371	0.010	0.010	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.072	-0.039	15.425	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.049	0.023	19.194	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.020	0.003	21.061	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.018	0.005	21.191	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.003	-0.003	25.348	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.878	-0.950	28.928	0.036	0.036	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.770	-0.875	29.229	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.033	-0.023	30.737	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.739	-0.830	29.961	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.042	0.021	26.047	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.952	0.982	27.714	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.845	0.897	30.362	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.001	0.006	26.142	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.003	0.004	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.051	-0.029	27.697	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.075	-0.051	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.059	0.069	26.465	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.956	0.983	24.924	0.027	0.027	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.070	0.037	20.590	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.030	0.008	23.169	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.010	0.015	19.377	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.002	0.006	20.467	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.719	0.847	24.038	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.038	-0.054	26.803	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.062	0.032	25.241	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.016	-0.010	26.225	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.036	-0.025	28.438	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.004	-0.020	27.656	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.025	0.021	25.839	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.023	0.012	23.489	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.895	0.935	22.560	0.011	0.011	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.053	0.036	22.605	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.010	-0.006	18.473	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.016	0.004	17.978	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.983	-0.965	17.738	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.002	-0.009	15.880	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.012	-0.005	13.777	0.007	0.007	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.059	-0.037	12.967	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.025	0.010	13.953	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.033	-0.019	9.602	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.005	0.016	9.073	-0.008	-0.008	0.000	0.000	0.000	0.000

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