FMO DATABASE

FMODB ID: LN7N9

Calculation Name: 1QQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QQE

Chain ID: A

ChEMBL ID:

UniProt ID: P32602

Base Structure: X-ray

Registration Date: 2023-09-22

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3499244.039114
FMO2-HF: Nuclear repulsion	3387817.55126
FMO2-HF: Total energy	-111426.487855
FMO2-MP2: Total energy	-111750.253653

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:1:ILE)

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

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.
-13.79	-4.519	7.103	-5.594	-10.78	-0.008

Interaction energy analysis for fragmet #1(A:1:ILE)

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 : -0.001

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	3	ASP	-1	-0.828	-0.920	2.475	-6.247	0.290	0.608	-3.512	-3.633	0.003
4	A	4	PRO	0	0.034	0.026	3.619	-0.596	-0.074	0.018	-0.177	-0.363	-0.001
5	A	5	VAL	0	0.051	0.021	5.710	0.142	0.142	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.801	-0.867	2.526	0.629	1.388	0.972	-0.363	-1.367	0.000
7	A	7	LEU	0	-0.019	-0.007	2.125	-0.829	-0.487	3.353	-0.901	-2.795	-0.008
8	A	8	LEU	0	0.025	-0.007	3.833	0.324	0.407	0.009	-0.009	-0.083	0.000
9	A	9	LYS	1	0.877	0.937	6.516	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.769	0.857	2.415	-4.363	-3.367	2.144	-0.616	-2.524	-0.002
11	A	11	ALA	0	0.036	0.010	6.875	0.103	0.103	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.979	-0.960	8.837	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.928	0.954	9.477	-0.407	-0.407	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.766	0.883	9.854	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.045	0.037	12.146	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.031	-0.034	14.439	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.027	0.005	17.304	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.025	-0.028	18.714	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.001	-0.036	20.508	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.022	0.011	23.074	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.048	0.003	19.811	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.014	0.033	17.248	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.965	1.012	20.992	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.067	-0.025	22.719	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.020	-0.027	20.761	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.049	-0.030	17.229	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.062	0.021	18.872	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.022	-0.014	19.124	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.705	-0.832	18.830	0.089	0.089	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.028	0.036	18.328	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.023	0.017	16.448	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.755	0.883	14.299	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.005	-0.002	13.800	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.882	-0.935	14.677	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.809	-0.890	8.888	0.217	0.217	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.036	-0.010	9.922	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.010	-0.011	10.722	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.912	-0.964	9.107	-1.143	-1.143	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.017	-0.005	4.940	-0.340	-0.340	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.051	-0.012	7.596	-0.264	-0.264	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.053	0.035	9.929	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.023	0.004	4.398	-1.612	-1.580	-0.001	-0.016	-0.015	0.000
43	A	43	ALA	0	0.007	-0.002	6.687	-0.212	-0.212	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.017	-0.019	7.719	0.129	0.129	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.028	-0.021	10.456	0.168	0.168	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.036	-0.004	5.764	0.131	0.131	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.011	-0.007	9.826	0.132	0.132	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.848	0.904	12.011	0.708	0.708	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.054	-0.011	12.391	0.095	0.095	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.835	0.910	8.560	1.064	1.064	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.919	0.965	14.782	0.476	0.476	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.777	-0.908	12.828	-0.601	-0.601	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.012	-0.008	16.626	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.097	0.069	17.577	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.027	0.014	13.403	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.007	0.011	13.629	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.011	-0.003	14.681	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.823	-0.922	15.881	-0.302	-0.302	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.066	-0.030	11.610	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.019	-0.021	13.475	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.010	0.034	15.595	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.865	0.929	12.968	0.405	0.405	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.039	0.011	13.326	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.007	0.003	14.841	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.841	-0.917	18.404	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.016	-0.031	12.481	0.043	0.043	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.032	-0.014	16.222	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.830	0.925	18.764	0.195	0.195	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.822	0.916	19.004	0.150	0.150	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.028	-0.009	18.451	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.013	0.012	20.615	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.010	-0.006	20.437	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.829	-0.922	22.708	-0.136	-0.136	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.805	-0.890	24.983	-0.164	-0.164	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.899	-0.959	19.883	-0.269	-0.269	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	0.013	20.825	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.075	0.053	21.780	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.014	0.009	22.341	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.001	-0.020	16.980	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.006	0.000	19.986	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.011	0.012	22.143	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.815	-0.872	18.517	-0.445	-0.445	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.010	19.065	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.025	-0.046	19.946	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.847	0.917	21.892	0.347	0.347	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.115	-0.049	18.501	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.059	0.015	19.643	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.970	22.773	0.222	0.222	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.051	-0.024	22.875	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.036	-0.023	22.887	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.031	-0.015	23.784	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.051	-0.012	23.098	0.030	0.030	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.023	-0.033	26.194	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.033	0.022	28.307	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.029	0.014	23.402	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.023	-0.008	25.190	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.015	0.001	26.141	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.887	-0.932	24.906	-0.180	-0.180	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.012	-0.006	23.209	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.003	0.001	24.943	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.837	-0.914	27.875	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.091	-0.032	25.557	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.047	0.020	25.938	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.017	0.001	27.319	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.010	0.013	29.828	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.011	-0.010	25.571	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.047	-0.043	26.583	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.002	-0.010	31.387	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.059	-0.009	31.500	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.752	0.857	28.925	0.129	0.129	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.011	-0.001	33.033	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.048	-0.010	29.072	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.066	0.010	34.618	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.829	0.911	36.742	0.107	0.107	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.867	0.921	26.020	0.207	0.207	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.042	0.023	33.007	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.047	0.026	34.182	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.085	-0.057	33.529	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.025	-0.002	28.303	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.926	0.986	32.650	0.118	0.118	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.050	0.003	35.331	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.824	-0.894	30.338	-0.198	-0.198	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.025	-0.012	31.453	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.041	0.020	33.586	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.867	-0.950	35.535	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.036	-0.012	30.060	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.014	-0.018	34.347	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.807	-0.901	36.246	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.127	-0.077	36.768	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.847	-0.899	32.322	-0.159	-0.159	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.079	-0.060	32.055	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.019	0.051	35.986	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.871	-0.932	38.356	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.022	-0.053	40.231	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.019	0.016	42.996	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.919	0.971	34.477	0.113	0.113	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.033	-0.027	39.313	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.009	-0.010	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.856	-0.922	41.056	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.098	-0.048	37.629	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.063	-0.059	39.220	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.870	-0.920	41.901	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.060	0.031	39.195	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.052	-0.030	39.075	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.006	-0.032	40.532	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.891	-0.937	43.797	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.020	-0.014	36.308	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.019	-0.014	38.143	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.038	0.034	43.195	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.047	0.058	42.182	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.888	-0.931	41.241	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.066	-0.055	44.058	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.040	-0.003	43.309	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.000	-0.016	45.387	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.009	-0.002	45.752	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.008	-0.007	40.001	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.003	-0.017	43.861	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.036	0.007	45.456	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.865	0.956	38.870	0.122	0.122	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.094	-0.011	41.810	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.123	0.048	44.103	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.004	0.016	47.446	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.815	0.918	40.897	0.111	0.111	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.072	-0.025	45.459	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.004	-0.004	46.711	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.819	-0.880	48.279	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.017	0.011	43.644	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.886	0.943	48.027	0.066	0.066	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.014	-0.014	50.353	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.093	-0.036	48.027	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.914	-0.935	48.973	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.053	0.026	50.928	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.024	-0.003	49.487	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.010	-0.023	54.780	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.036	0.018	57.352	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.792	-0.886	52.841	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.049	0.031	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.043	-0.019	54.599	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.839	-0.916	56.408	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.018	-0.013	50.459	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.028	-0.062	52.134	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.010	-0.015	55.560	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.835	0.907	54.596	0.055	0.055	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.013	0.010	50.028	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.018	-0.003	54.157	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.979	0.979	57.531	0.048	0.048	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.043	-0.021	53.260	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.012	-0.005	53.857	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.019	-0.001	55.549	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.039	-0.002	57.771	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.006	0.006	53.293	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.969	0.986	56.074	0.051	0.051	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.017	-0.024	52.610	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.036	0.023	53.444	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.044	-0.030	54.699	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.016	0.005	55.858	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.019	0.006	52.913	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.000	-0.009	55.138	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.867	0.931	57.585	0.060	0.060	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.746	-0.892	54.333	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.002	0.032	51.840	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.054	0.028	56.803	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.012	0.017	58.969	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.806	0.902	51.470	0.073	0.073	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.859	0.939	57.598	0.049	0.049	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.027	0.012	59.285	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.019	-0.021	58.524	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.057	-0.017	56.707	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.024	-0.011	59.260	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.027	0.004	62.633	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.017	59.855	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.067	-0.028	61.285	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.048	-0.035	62.756	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.845	-0.914	65.670	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.045	0.000	67.235	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.011	0.008	69.337	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.000	0.004	65.906	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.020	0.036	65.821	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.067	0.028	66.801	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.884	0.942	67.750	0.038	0.038	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.055	-0.055	64.126	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.017	0.005	65.741	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.036	-0.010	67.504	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.859	-0.956	65.055	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.038	-0.001	65.383	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.097	-0.056	66.300	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.047	-0.012	65.596	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.792	-0.894	60.036	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.016	-0.001	63.246	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	ASN	0	0.013	-0.002	65.329	0.002	0.002	0.000	0.000	0.000	0.000
231	A	240	PHE	0	0.034	0.010	61.376	0.001	0.001	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.010	0.014	63.577	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.927	0.962	65.929	0.040	0.040	0.000	0.000	0.000	0.000
234	A	243	SER	0	0.044	0.016	69.107	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	LEU	0	-0.024	-0.005	63.870	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.032	-0.030	67.626	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ASP	-1	-0.917	-0.948	69.743	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.043	0.009	69.897	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.023	0.006	67.545	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	ASN	0	-0.105	-0.061	70.765	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.957	-0.973	73.774	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	251	GLY	0	0.040	0.006	72.666	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.643	-0.796	73.054	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.090	-0.064	68.602	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-1.067	-1.068	69.632	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.048	-0.020	70.989	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	256	LEU	0	0.027	0.014	64.758	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	SER	0	-0.057	-0.027	65.932	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.918	-0.938	66.495	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	259	HIS	1	0.879	0.929	67.322	0.039	0.039	0.000	0.000	0.000	0.000
251	A	260	CYS	0	-0.070	-0.021	62.410	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	261	LYS	1	0.894	0.946	61.684	0.051	0.051	0.000	0.000	0.000	0.000
253	A	262	GLU	-1	-0.875	-0.934	64.298	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	263	PHE	0	0.022	-0.005	59.514	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.842	-0.914	58.620	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	265	ASN	0	-0.133	-0.072	60.199	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	266	PHE	0	-0.072	-0.041	61.206	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	MET	0	-0.031	-0.038	57.305	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.912	0.988	55.330	0.062	0.062	0.000	0.000	0.000	0.000
260	A	269	LEU	0	0.016	0.021	55.652	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	ASP	-1	-0.854	-0.937	50.693	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	271	LYS	1	1.013	0.976	46.526	0.083	0.083	0.000	0.000	0.000	0.000
263	A	272	TRP	0	-0.018	0.010	50.294	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	LYS	1	0.893	0.942	52.021	0.068	0.068	0.000	0.000	0.000	0.000
265	A	274	ILE	0	-0.003	0.014	54.127	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	THR	0	-0.020	-0.008	52.452	0.002	0.002	0.000	0.000	0.000	0.000
267	A	276	ILE	0	0.027	0.001	54.116	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.019	-0.019	56.985	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	ASN	0	-0.081	-0.038	57.772	0.003	0.003	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.969	1.004	58.071	0.049	0.049	0.000	0.000	0.000	0.000
271	A	280	ILE	0	-0.039	-0.010	60.013	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	LYS	1	0.910	0.953	63.028	0.045	0.045	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.911	-0.957	60.224	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	283	SER	0	-0.131	-0.071	64.178	0.002	0.002	0.000	0.000	0.000	0.000
275	A	284	ILE	0	-0.046	-0.003	65.886	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	GLN	0	0.056	0.011	66.853	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.094	-0.046	67.114	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.040	-0.027	69.200	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.858	-0.906	71.821	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	289	ASP	-1	-1.008	-0.988	71.568	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	290	ASP	-1	-1.014	-0.991	71.286	-0.031	-0.031	0.000	0.000	0.000	0.000

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