FMO DATABASE

FMODB ID: 3J7JL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3501014.155712
FMO2-HF: Nuclear repulsion	3389590.395815
FMO2-HF: Total energy	-111423.759896
FMO2-MP2: Total energy	-111747.813476

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.
-9.737	-9.102	18.746	-6.376	-13.005	-0.015

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 : -0.015 / 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	3	ASP	-1	-0.832	-0.917	2.107	-4.798	0.227	1.052	-2.721	-3.356	-0.008
4	A	4	PRO	0	0.026	0.028	3.631	-0.928	-0.389	0.019	-0.165	-0.393	-0.001
5	A	5	VAL	0	0.059	0.025	5.851	0.031	0.031	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.913	-0.949	2.717	-0.747	0.267	0.738	-0.311	-1.440	-0.001
7	A	7	LEU	0	0.002	-0.006	1.975	1.195	-2.551	9.126	-1.716	-3.663	-0.008
8	A	8	LEU	0	0.020	-0.006	3.490	0.512	0.544	0.029	0.063	-0.124	0.000
9	A	9	LYS	1	0.938	0.976	6.489	0.583	0.583	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.823	0.894	2.074	-2.132	-4.369	7.783	-1.494	-4.053	0.003
11	A	11	ALA	0	0.028	-0.001	6.766	0.180	0.180	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.989	-0.973	8.610	-0.230	-0.230	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.906	0.948	9.494	0.097	0.097	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.804	0.907	10.185	0.471	0.471	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.048	0.039	12.101	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.029	-0.031	14.245	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.036	0.011	17.209	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.004	-0.002	18.790	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.016	-0.048	20.558	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.028	0.010	23.176	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.047	0.002	20.195	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.018	0.035	17.377	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.970	1.007	21.079	0.068	0.068	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.063	-0.018	22.812	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.012	-0.022	20.865	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.058	-0.028	17.423	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.071	0.023	19.147	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.050	-0.004	19.386	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.745	-0.868	19.122	-0.167	-0.167	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.033	0.037	18.266	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.051	0.026	16.759	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.721	0.867	14.377	0.101	0.101	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.032	0.008	13.710	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.898	-0.936	14.376	-0.445	-0.445	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.834	-0.900	9.402	-0.822	-0.822	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.051	-0.018	9.886	-0.214	-0.214	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.022	-0.007	10.258	-0.173	-0.173	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.923	-0.967	9.411	-1.460	-1.460	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.026	0.002	4.890	-0.392	-0.392	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.074	-0.028	6.985	-0.243	-0.243	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.050	0.030	9.437	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.015	0.003	4.317	-1.714	-1.706	-0.001	-0.032	0.024	0.000
43	A	43	ALA	0	-0.005	-0.008	6.493	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.004	-0.013	7.298	0.221	0.221	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.004	-0.005	9.957	0.226	0.226	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.047	-0.007	5.007	0.210	0.210	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.018	-0.011	9.471	0.145	0.145	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.905	0.952	11.825	0.713	0.713	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.072	-0.023	12.367	0.101	0.101	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.881	0.935	7.929	0.957	0.957	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.926	0.971	14.684	0.328	0.328	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.823	-0.935	13.347	-0.553	-0.553	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.031	-0.013	16.593	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.099	0.065	17.367	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.081	0.044	13.147	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.000	0.041	13.335	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.010	-0.005	14.399	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.864	-0.952	16.057	-0.411	-0.411	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.144	-0.105	11.301	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.024	-0.018	13.196	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.000	0.026	15.125	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.940	0.979	12.513	0.594	0.594	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.052	0.015	12.862	0.023	0.023	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.006	0.001	14.317	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.926	-0.985	18.008	-0.301	-0.301	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.004	-0.006	11.809	0.062	0.062	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.031	-0.004	16.135	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.889	0.961	18.344	0.319	0.319	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.865	0.947	18.778	0.324	0.324	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.027	-0.010	18.271	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.024	0.005	20.397	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.003	0.001	20.057	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.894	-0.968	22.385	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.779	-0.896	24.433	-0.223	-0.223	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.882	-0.933	19.675	-0.341	-0.341	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.002	0.014	20.163	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.068	0.049	21.111	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.057	-0.059	21.580	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.001	-0.017	16.577	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.019	0.014	19.313	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.006	0.012	21.574	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.874	-0.938	17.862	-0.427	-0.427	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.004	-0.003	18.611	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.045	-0.069	19.472	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.861	0.939	21.285	0.340	0.340	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.100	-0.033	17.926	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.050	0.023	19.360	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.936	0.993	22.485	0.223	0.223	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.065	-0.035	22.561	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.026	-0.020	22.699	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.036	-0.015	23.588	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.022	0.013	23.603	0.027	0.027	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.063	0.002	26.043	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.019	0.020	27.925	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.017	0.001	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.008	-0.011	24.867	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.012	-0.002	25.814	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.925	-0.948	25.011	-0.247	-0.247	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.036	0.004	22.731	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.025	-0.009	24.530	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.880	-0.935	27.389	-0.164	-0.164	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.033	-0.008	25.037	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.037	0.015	25.475	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.023	-0.006	26.734	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.002	0.003	29.371	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.015	-0.011	24.937	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.071	-0.047	26.182	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.017	0.007	30.711	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.029	0.006	31.364	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.811	0.915	28.363	0.192	0.192	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.006	-0.007	32.515	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.059	-0.016	28.667	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.062	0.009	33.903	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.918	0.980	36.190	0.119	0.119	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.925	0.941	25.100	0.241	0.241	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.015	0.009	32.327	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.046	0.019	33.520	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.076	-0.044	32.721	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.058	0.012	27.429	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.917	0.992	32.051	0.145	0.145	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.036	0.003	34.772	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.837	-0.883	30.241	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.012	-0.010	31.377	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.007	33.123	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.905	-0.973	34.916	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.046	-0.012	29.655	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.042	-0.032	33.977	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.856	-0.957	35.908	-0.101	-0.101	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.144	-0.079	36.322	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.860	-0.927	32.581	-0.157	-0.157	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.077	-0.058	31.764	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.017	0.036	35.776	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.879	-0.934	38.219	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.010	-0.039	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.016	0.013	42.683	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.945	0.996	33.954	0.146	0.146	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.043	-0.034	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.004	-0.011	39.920	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.840	-0.914	40.713	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.106	-0.046	36.962	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.046	-0.021	38.395	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.930	-0.944	41.392	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.061	0.028	38.791	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.047	-0.031	38.565	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.014	-0.018	39.941	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.899	-0.944	43.187	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.004	0.000	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.006	-0.017	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.026	0.029	42.506	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.026	0.046	41.432	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.984	-0.999	40.749	-0.109	-0.109	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.049	-0.045	43.308	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.021	-0.002	42.707	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.003	-0.009	44.676	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.004	-0.005	44.960	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.013	-0.011	39.389	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.003	-0.020	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.043	0.012	44.806	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.881	0.963	38.376	0.121	0.121	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.089	-0.003	41.383	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.112	0.034	43.534	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.003	0.011	46.930	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.851	0.948	40.294	0.113	0.113	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.045	-0.007	44.969	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.007	-0.006	46.228	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.841	-0.922	47.755	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.015	0.014	43.104	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.896	0.956	47.630	0.078	0.078	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.021	-0.013	49.959	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.090	-0.035	47.636	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.907	-0.938	48.651	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.056	0.037	50.619	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.043	-0.013	49.037	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.007	-0.030	54.409	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.041	0.023	56.959	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.782	-0.889	52.613	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.056	0.033	53.193	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.040	-0.026	54.137	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.864	-0.938	55.872	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.060	-0.032	49.920	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.014	-0.035	51.689	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.029	55.021	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.906	0.948	53.921	0.067	0.067	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.003	0.012	49.748	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.016	0.002	53.556	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.972	0.977	56.919	0.053	0.053	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.047	-0.035	52.622	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.013	0.014	53.190	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.032	-0.014	54.884	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.033	0.001	57.081	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.002	0.003	52.752	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.975	0.987	55.353	0.047	0.047	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.016	-0.021	51.803	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.036	0.019	52.714	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.041	-0.028	54.031	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.025	0.008	55.214	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.028	0.011	51.625	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.008	-0.005	54.542	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.854	0.918	56.987	0.054	0.054	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.755	-0.899	53.312	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.015	0.020	50.489	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.058	0.028	56.262	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.013	0.019	58.762	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.836	0.930	51.366	0.071	0.071	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.862	0.950	57.127	0.052	0.052	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.015	0.008	58.798	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.019	-0.022	58.018	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.039	-0.009	56.283	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.074	0.025	58.844	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.027	0.005	62.206	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	0.018	59.518	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.067	-0.024	60.931	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.048	-0.040	62.395	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.846	-0.908	65.226	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.059	0.003	66.811	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.014	0.004	68.924	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.023	-0.011	65.382	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.030	0.027	65.353	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.065	0.014	66.338	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.846	0.925	67.726	0.042	0.042	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.036	-0.038	63.225	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.033	-0.008	65.206	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.051	-0.019	66.986	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.873	-0.970	64.988	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.060	-0.002	64.806	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.096	-0.054	65.729	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.037	-0.011	64.224	0.001	0.001	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.758	-0.881	59.542	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.020	0.000	62.755	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	ASN	0	-0.008	-0.012	64.822	0.002	0.002	0.000	0.000	0.000	0.000
231	A	240	PHE	0	0.023	0.001	61.046	0.001	0.001	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.022	0.018	63.422	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.984	0.993	65.478	0.038	0.038	0.000	0.000	0.000	0.000
234	A	243	SER	0	0.010	0.010	68.552	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	LEU	0	-0.005	-0.010	63.370	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.048	-0.013	67.454	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	ASP	-1	-0.923	-0.947	69.328	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.016	-0.001	69.484	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	VAL	0	0.005	0.008	67.154	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	ASN	0	-0.110	-0.058	70.415	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.969	-0.985	73.404	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	251	GLY	0	0.024	0.006	72.360	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.645	-0.790	72.770	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.107	-0.050	68.305	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-1.029	-1.045	69.377	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.058	-0.029	70.696	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	256	LEU	0	0.023	0.003	64.544	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	SER	0	-0.072	-0.054	65.639	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.943	-0.937	66.207	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	259	HIS	1	0.935	0.965	66.992	0.037	0.037	0.000	0.000	0.000	0.000
251	A	260	CYS	0	-0.046	-0.004	62.090	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	261	LYS	1	0.964	0.985	62.749	0.042	0.042	0.000	0.000	0.000	0.000
253	A	262	GLU	-1	-0.958	-0.980	63.971	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	263	PHE	0	-0.019	-0.020	58.945	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.831	-0.900	58.175	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	265	ASN	0	-0.085	-0.046	59.841	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	266	PHE	0	-0.100	-0.055	60.811	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	MET	0	-0.054	-0.046	56.901	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.913	0.980	54.840	0.051	0.051	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.002	0.004	55.258	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	ASP	-1	-0.893	-0.945	50.267	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	271	LYS	1	0.997	0.969	46.319	0.080	0.080	0.000	0.000	0.000	0.000
263	A	272	TRP	0	-0.010	-0.005	49.832	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	LYS	1	0.934	0.966	51.661	0.064	0.064	0.000	0.000	0.000	0.000
265	A	274	ILE	0	0.008	0.016	54.136	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	THR	0	-0.027	-0.011	52.235	0.001	0.001	0.000	0.000	0.000	0.000
267	A	276	ILE	0	0.018	-0.004	54.038	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.014	-0.021	56.650	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	ASN	0	-0.045	-0.011	56.895	0.004	0.004	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.965	0.996	57.850	0.053	0.053	0.000	0.000	0.000	0.000
271	A	280	ILE	0	-0.031	-0.010	59.733	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	LYS	1	0.948	0.982	62.735	0.045	0.045	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.915	-0.961	60.094	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	283	SER	0	-0.133	-0.071	63.909	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	ILE	0	-0.032	0.000	65.613	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	GLN	0	0.050	0.014	66.446	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.074	-0.023	66.924	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.046	-0.032	68.982	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.883	-0.951	71.568	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	289	ASP	-1	-1.015	-0.996	71.088	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	290	ASP	-1	-1.022	-1.001	71.394	-0.036	-0.036	0.000	0.000	0.000	0.000

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