FMO DATABASE

FMODB ID: Q19VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2615155.102404
FMO2-HF: Nuclear repulsion	2531642.658638
FMO2-HF: Total energy	-83512.443766
FMO2-MP2: Total energy	-83759.705812

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.
-19.098	-10.1	4.648	-5.55	-8.097	-0.059

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 : -0.010 / q_NPA : 0.003

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	0.024	0.019	3.474	0.173	1.866	0.016	-0.563	-1.146	0.004
4	A	5	ILE	0	-0.004	-0.003	6.267	-0.594	-0.594	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.006	-0.015	9.719	0.035	0.035	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.030	-0.005	12.887	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.020	-0.015	15.743	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.030	-0.021	19.025	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.027	0.021	22.707	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.958	0.982	26.037	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.089	0.028	26.557	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.024	0.003	27.373	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.031	0.016	24.429	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.016	-0.003	25.071	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.891	0.963	18.956	-0.213	-0.213	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.063	0.044	19.520	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.047	-0.018	19.700	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.031	-0.018	17.604	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.024	0.002	14.179	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.050	0.027	15.225	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.041	-0.037	16.702	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.022	0.035	12.891	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.084	0.034	12.261	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.003	-0.020	13.245	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.071	-0.043	15.824	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.017	-0.005	9.546	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.039	0.031	11.905	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.074	-0.032	13.016	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.120	-0.050	12.758	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.038	-0.022	12.844	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.037	-0.007	7.786	-0.192	-0.192	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.779	-0.877	6.620	-0.800	-0.800	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.010	-0.025	6.548	-0.231	-0.231	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.046	-0.004	7.702	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.052	-0.014	9.025	0.229	0.229	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.026	0.012	10.564	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.862	-0.953	13.207	0.186	0.186	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.020	-0.016	16.041	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.911	-0.961	17.857	0.141	0.141	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.028	0.005	21.030	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.020	-0.008	23.783	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	MET	0	0.000	-0.006	25.791	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.074	-0.037	26.964	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.041	0.012	21.411	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.032	-0.008	16.076	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.892	-0.940	20.468	0.052	0.052	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.004	0.016	22.620	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.047	-0.032	21.664	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.082	-0.046	17.016	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.010	-0.009	21.610	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.093	-0.036	18.337	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.956	-0.972	23.762	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.007	-0.001	24.535	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.006	0.001	19.661	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.067	-0.035	23.473	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.030	0.029	20.294	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.015	0.002	19.495	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.056	0.009	14.322	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.041	-0.013	18.322	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.007	0.023	21.707	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.008	0.019	16.388	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.089	-0.050	17.863	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.065	-0.019	20.475	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.044	-0.015	22.367	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.946	-0.985	23.446	0.048	0.048	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.017	-0.007	21.396	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.881	0.941	18.024	0.064	0.064	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.067	0.030	11.255	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.893	-0.956	14.668	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.934	-0.973	15.635	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.033	-0.004	16.169	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.009	-0.007	11.060	0.034	0.034	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.026	-0.014	14.959	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.001	-0.002	15.558	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.050	0.016	16.463	0.021	0.021	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.041	-0.037	18.269	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.036	-0.035	17.607	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.009	0.023	15.662	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.040	0.016	12.394	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.883	0.960	8.828	0.602	0.602	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.028	-0.025	12.702	0.064	0.064	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.021	0.013	11.966	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.004	0.022	14.826	0.051	0.051	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.098	0.034	17.413	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.000	0.011	18.430	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.048	-0.029	21.566	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.025	0.014	21.226	0.021	0.021	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.127	0.037	15.953	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.972	-0.987	19.837	0.145	0.145	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.013	-0.014	22.773	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.042	0.016	17.973	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.983	0.984	19.178	-0.234	-0.234	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.854	0.929	20.924	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.068	-0.031	23.262	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.027	0.007	21.651	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.021	-0.005	19.547	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.884	-0.927	17.728	0.158	0.158	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.976	0.996	16.759	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.029	-0.020	15.334	0.013	0.013	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.922	-0.959	12.309	0.432	0.432	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.869	-0.933	11.799	0.305	0.305	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.042	-0.026	11.594	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.003	-0.018	9.484	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.014	0.005	7.695	0.368	0.368	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.002	-0.011	7.045	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.019	-0.011	7.218	-0.214	-0.214	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.044	-0.019	3.485	-0.572	-0.141	0.011	-0.105	-0.336	0.000
108	A	109	GLU	-1	-0.955	-0.970	2.867	-4.692	-3.221	0.167	-0.736	-0.903	-0.008
109	A	110	SER	0	-0.124	-0.055	5.224	-0.616	-0.563	-0.001	-0.001	-0.051	0.000
110	A	111	THR	0	-0.105	-0.031	4.416	1.028	1.133	-0.001	-0.012	-0.092	0.000
111	A	112	ASP	-1	-0.835	-0.908	2.477	-9.114	-6.002	1.046	-1.612	-2.546	-0.014
112	A	113	ILE	0	-0.039	-0.035	2.317	-4.163	-2.415	3.412	-2.411	-2.750	-0.041
113	A	114	LEU	0	0.043	0.028	4.614	-0.281	-0.083	-0.001	-0.013	-0.184	0.000
114	A	115	LEU	0	-0.044	-0.029	6.307	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.049	0.014	9.862	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.810	-0.901	12.395	0.148	0.148	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.007	-0.008	15.950	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.001	0.000	17.780	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.016	-0.010	21.484	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.046	0.030	23.735	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.028	-0.030	23.080	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.918	-0.940	23.869	0.153	0.153	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.973	0.975	23.526	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.076	0.014	20.988	0.021	0.021	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.054	0.041	19.331	0.033	0.033	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.010	-0.012	18.683	0.032	0.032	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.055	-0.019	16.815	0.017	0.017	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.047	0.022	14.961	0.048	0.048	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.032	0.000	13.892	0.080	0.080	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.023	-0.008	14.144	0.033	0.033	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.022	0.005	11.772	0.013	0.013	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.019	0.011	9.362	0.215	0.215	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.010	0.001	4.136	-0.500	-0.313	-0.001	-0.097	-0.089	0.000
134	A	135	GLU	-1	-0.876	-0.946	7.413	0.188	0.188	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.002	0.002	11.072	0.059	0.059	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.003	0.007	13.904	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.025	-0.010	15.579	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.006	0.006	19.325	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.002	-0.007	21.743	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.039	-0.018	25.386	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.022	0.000	28.583	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.911	-0.940	30.907	0.055	0.055	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.088	0.022	31.813	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.007	0.015	32.487	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.004	0.000	28.349	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.077	0.031	28.105	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.070	-0.028	28.311	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.951	-0.977	28.394	0.100	0.100	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.021	-0.003	25.045	0.011	0.011	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.035	0.025	24.337	0.013	0.013	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.935	0.965	25.678	-0.089	-0.089	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.020	0.013	20.836	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.898	0.971	20.922	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.009	0.002	21.364	0.011	0.011	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.044	-0.023	20.563	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.051	0.018	17.465	0.012	0.012	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.884	-0.949	18.372	0.156	0.156	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.819	0.914	20.480	-0.145	-0.145	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.062	-0.043	17.482	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.004	0.025	16.761	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.041	-0.011	12.990	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.931	0.958	12.262	-0.243	-0.243	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.002	-0.003	13.513	0.032	0.032	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.006	0.012	10.560	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.008	-0.007	13.791	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.040	-0.031	17.238	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.010	-0.004	18.206	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.006	-0.001	20.970	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.014	-0.042	23.959	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.889	0.950	25.634	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.024	0.041	27.935	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.000	-0.012	30.579	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.012	-0.034	30.679	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.011	0.006	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.064	0.031	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.015	0.005	30.047	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.876	-0.928	30.875	0.020	0.020	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.018	-0.020	31.448	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.050	0.034	31.243	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.910	0.963	23.885	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.019	0.007	28.183	0.006	0.006	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.959	-0.973	30.079	0.045	0.045	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.012	-0.023	26.310	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.869	-0.950	24.081	0.060	0.060	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.019	-0.002	26.711	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.059	-0.019	29.651	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.050	-0.036	24.254	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.995	-0.986	24.622	0.096	0.096	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.004	-0.003	20.756	0.010	0.010	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.911	0.957	18.021	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.008	0.000	20.034	0.012	0.012	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.090	-0.048	15.247	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.042	0.018	19.107	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.016	0.001	20.997	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.013	0.005	21.115	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.011	-0.008	25.144	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.905	-0.963	28.620	0.036	0.036	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.788	-0.922	29.091	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.041	-0.023	30.761	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.749	-0.866	29.729	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.011	0.001	26.095	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.952	0.977	27.774	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.847	0.917	30.424	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.009	0.012	26.169	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.004	0.003	26.780	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.050	-0.029	27.753	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.076	-0.050	30.177	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.053	0.066	26.510	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.962	0.984	24.973	0.031	0.031	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.060	0.037	20.724	0.004	0.004	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.037	0.025	23.156	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.002	0.009	19.300	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.019	-0.006	20.632	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.790	0.887	24.065	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.056	-0.059	26.744	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.056	0.031	25.040	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.006	-0.008	25.910	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.006	0.038	27.871	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.013	-0.025	27.249	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.011	0.022	25.579	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.027	0.011	23.137	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.892	0.926	22.153	0.011	0.011	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.047	0.034	22.344	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.014	-0.006	18.098	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.017	0.007	17.601	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-1.008	-0.992	17.488	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.003	-0.009	15.708	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.021	-0.001	13.527	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.003	-0.003	12.807	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.045	0.003	14.014	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.022	-0.012	9.553	0.007	0.007	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.006	0.021	9.102	-0.001	-0.001	0.000	0.000	0.000	0.000

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