FMO DATABASE

FMODB ID: 98M82

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	OptAll
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	-3504106.881533
FMO2-HF: Nuclear repulsion	3392678.184344
FMO2-HF: Total energy	-111428.697189
FMO2-MP2: Total energy	-111752.163807

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.
-12.574	-4.192	7.341	-5.082	-10.642	-0.014

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 : 0.018 / q_NPA : 0.009

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	-0.798	-0.905	2.597	-4.063	0.344	0.434	-2.311	-2.530	0.005
4	A	4	PRO	0	0.018	0.010	2.966	-1.954	-0.739	0.267	-0.636	-0.847	-0.006
5	A	5	VAL	0	0.069	0.031	5.266	0.169	0.231	-0.001	-0.002	-0.058	0.000
6	A	6	GLU	-1	-0.813	-0.884	2.350	0.783	0.798	2.846	-0.748	-2.113	-0.001
7	A	7	LEU	0	-0.027	-0.007	2.276	-1.116	-0.135	2.799	-0.885	-2.896	-0.009
8	A	8	LEU	0	0.046	0.018	3.993	0.464	0.552	0.004	-0.016	-0.075	0.000
9	A	9	LYS	1	0.795	0.896	6.009	0.123	0.123	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.788	0.874	2.758	-3.920	-2.486	0.994	-0.447	-1.981	-0.003
11	A	11	ALA	0	0.046	0.019	7.048	0.126	0.126	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.965	-0.960	9.323	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.920	0.948	9.423	-0.327	-0.327	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.784	0.888	9.565	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.048	0.033	12.492	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.041	-0.027	14.598	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.020	0.004	17.613	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.027	-0.041	19.174	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.003	-0.018	20.981	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.040	0.011	23.408	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.039	0.005	20.110	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.020	0.022	17.346	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.853	0.942	20.560	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.031	-0.003	22.775	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.012	-0.018	20.828	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.041	-0.028	17.131	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.057	0.024	19.173	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.036	0.004	19.094	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.710	-0.829	18.976	0.075	0.075	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.005	0.012	18.478	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.036	0.021	16.045	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.749	0.891	14.109	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.002	-0.005	13.850	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.817	-0.916	14.725	-0.207	-0.207	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.818	-0.884	8.652	0.245	0.245	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.016	-0.004	9.960	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.009	10.966	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.874	-0.923	8.677	-1.263	-1.263	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.011	-0.014	4.747	-0.417	-0.322	-0.001	-0.004	-0.090	0.000
40	A	40	CYS	0	-0.052	-0.012	7.518	-0.301	-0.301	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.043	0.020	10.144	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.064	-0.019	4.111	-1.855	-1.770	-0.001	-0.033	-0.052	0.000
43	A	43	ALA	0	0.001	-0.011	6.668	-0.196	-0.196	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.008	0.001	7.491	0.127	0.127	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.042	-0.028	10.512	0.199	0.199	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.034	-0.013	5.507	0.143	0.143	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.009	-0.005	9.527	0.151	0.151	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.840	0.895	11.705	0.740	0.740	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.056	-0.017	11.980	0.106	0.106	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.832	0.901	8.169	1.166	1.166	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.948	0.983	14.373	0.511	0.511	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.792	-0.883	12.225	-0.673	-0.673	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.013	-0.024	15.867	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.045	0.016	17.764	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.033	0.029	13.191	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.013	0.007	13.379	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.021	0.011	14.425	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.804	-0.915	16.020	-0.371	-0.371	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.056	-0.034	11.354	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.016	-0.017	13.307	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.004	0.011	15.609	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.847	0.934	13.092	0.456	0.456	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.018	0.013	13.518	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.022	0.013	15.056	0.049	0.049	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.862	-0.919	18.043	-0.149	-0.149	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.030	-0.039	12.494	0.057	0.057	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.008	-0.016	16.211	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.844	0.920	19.042	0.222	0.222	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.826	0.914	18.690	0.176	0.176	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.034	-0.002	18.782	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.050	0.038	20.920	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.060	-0.036	20.151	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.801	-0.897	22.827	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.811	-0.896	25.071	-0.168	-0.168	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.842	-0.911	20.099	-0.289	-0.289	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.024	0.003	20.815	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.039	0.020	21.845	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.012	-0.021	22.120	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.018	-0.011	16.920	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.023	-0.006	19.700	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.014	0.015	21.985	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.809	-0.865	18.250	-0.450	-0.450	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.021	0.012	18.846	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.021	-0.045	19.750	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.835	0.911	21.610	0.362	0.362	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.100	-0.040	18.082	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.037	0.008	19.570	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.914	0.972	22.538	0.226	0.226	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.053	-0.029	22.577	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.026	-0.007	22.390	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.001	0.001	23.340	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.030	-0.006	22.784	0.034	0.034	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.030	-0.042	25.918	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.012	0.022	27.881	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.017	0.003	23.077	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.025	0.003	24.707	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.041	0.016	26.120	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.883	-0.937	24.527	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.012	-0.012	22.992	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.002	0.004	24.898	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.775	-0.885	28.075	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.074	-0.019	25.364	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.007	-0.001	25.726	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.002	0.004	27.157	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.036	-0.008	29.886	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.002	0.008	25.330	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.048	-0.043	26.607	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.016	-0.023	31.470	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.086	-0.042	31.282	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.777	0.862	28.716	0.134	0.134	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.037	0.025	32.843	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.023	0.006	28.748	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.042	0.000	34.457	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.841	0.902	36.863	0.109	0.109	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.845	0.917	25.968	0.212	0.212	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.032	0.011	33.041	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.039	0.021	34.316	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.085	-0.056	33.409	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.022	-0.001	28.041	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.893	0.951	32.386	0.122	0.122	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.073	0.025	35.195	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.857	-0.911	30.312	-0.206	-0.206	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.035	-0.014	31.474	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.041	0.016	33.571	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.853	-0.930	35.885	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.019	-0.012	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.023	-0.022	34.221	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.767	-0.871	36.352	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.128	-0.077	36.701	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.862	-0.893	31.779	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.076	-0.062	31.951	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.008	0.029	35.927	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.847	-0.910	38.016	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.032	-0.063	39.879	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.028	0.031	42.822	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.935	0.966	34.363	0.122	0.122	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.007	-0.003	39.426	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.002	0.003	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.874	-0.931	41.120	-0.086	-0.086	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.128	-0.063	37.561	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.047	-0.041	39.395	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.818	-0.905	42.022	-0.075	-0.075	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.030	0.024	38.949	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.029	-0.018	39.065	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.025	0.011	40.673	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.896	-0.940	44.268	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.034	-0.029	36.132	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.008	-0.013	37.785	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.012	0.020	43.173	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.008	0.005	41.863	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.844	-0.889	41.043	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.058	-0.031	44.011	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.026	0.001	43.330	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.018	-0.011	45.334	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.015	-0.004	45.965	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.004	0.000	40.056	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.017	-0.014	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.031	-0.012	45.557	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.861	0.950	39.170	0.124	0.124	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.092	-0.028	41.848	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.078	0.025	43.931	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.020	-0.002	47.300	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.779	0.892	41.172	0.115	0.115	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.055	-0.023	45.490	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.028	0.012	46.525	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.804	-0.869	48.106	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.007	0.004	43.220	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.856	0.922	47.549	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.018	-0.017	50.025	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.100	-0.046	47.845	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.895	-0.924	48.743	-0.069	-0.069	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.025	0.021	50.670	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.008	-0.001	49.036	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.003	-0.019	54.312	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.030	0.013	56.850	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.818	-0.887	52.536	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.035	0.029	53.359	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.061	-0.034	54.339	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.801	-0.892	56.836	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.005	-0.003	50.482	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.011	-0.054	52.036	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.050	-0.037	55.493	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.799	0.900	54.576	0.058	0.058	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.002	0.019	49.989	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.010	0.005	54.069	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.956	0.975	57.443	0.050	0.050	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.063	-0.030	52.571	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.017	0.015	53.470	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.007	-0.004	55.358	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.031	-0.001	57.996	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.038	-0.013	53.453	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ARG	1	1.007	0.998	55.625	0.051	0.051	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.003	-0.008	52.099	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.024	0.008	53.677	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.033	-0.013	54.608	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.005	-0.007	56.009	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.004	0.004	52.597	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.013	0.001	55.041	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.877	0.928	57.534	0.061	0.061	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.774	-0.891	54.143	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.003	0.017	51.895	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.036	0.014	56.571	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.027	0.003	58.616	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.821	0.901	51.497	0.075	0.075	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.844	0.929	57.367	0.051	0.051	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.051	0.021	59.335	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.006	-0.009	58.426	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.038	-0.010	56.640	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.014	-0.029	59.239	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.012	0.004	62.803	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	0.012	59.319	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.044	-0.029	61.016	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.027	-0.013	62.462	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.833	-0.906	65.368	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.063	0.011	67.018	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.019	0.006	69.133	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.029	-0.026	66.008	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.023	0.025	65.859	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.017	0.012	66.853	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.913	0.963	67.439	0.040	0.040	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.021	-0.036	63.866	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.005	0.006	65.628	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.030	-0.010	67.496	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.863	-0.941	64.614	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.003	0.006	64.960	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.094	-0.042	65.860	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.081	-0.033	65.633	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.801	-0.897	59.839	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.040	0.002	63.047	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	ASN	0	-0.001	-0.003	65.506	0.002	0.002	0.000	0.000	0.000	0.000
231	A	240	PHE	0	0.037	0.028	60.902	0.001	0.001	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.019	0.008	63.412	0.001	0.001	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.885	0.938	65.586	0.041	0.041	0.000	0.000	0.000	0.000
234	A	243	SER	0	0.046	0.033	69.158	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	LEU	0	-0.023	-0.008	63.388	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.006	-0.009	67.260	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ASP	-1	-0.901	-0.944	69.478	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.042	0.018	69.746	0.001	0.001	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.018	-0.014	67.108	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	ASN	0	-0.101	-0.064	70.417	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.954	-0.966	73.705	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	251	GLY	0	-0.002	0.009	72.859	0.001	0.001	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.790	-0.883	73.071	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.039	-0.058	68.631	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.861	-0.926	68.739	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.020	-0.022	70.260	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.019	0.005	64.434	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	SER	0	-0.006	0.003	65.677	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.965	-0.972	65.986	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	259	HIS	1	0.837	0.892	67.246	0.040	0.040	0.000	0.000	0.000	0.000
251	A	260	CYS	0	-0.077	-0.036	62.413	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	261	LYS	1	0.833	0.909	61.125	0.053	0.053	0.000	0.000	0.000	0.000
253	A	262	GLU	-1	-0.853	-0.925	64.272	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	263	PHE	0	0.024	0.009	59.196	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.788	-0.883	58.336	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	265	ASN	0	-0.114	-0.060	59.923	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	266	PHE	0	-0.040	-0.021	61.546	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	MET	0	-0.074	-0.045	57.098	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.866	0.962	55.182	0.064	0.064	0.000	0.000	0.000	0.000
260	A	269	LEU	0	0.005	0.010	55.310	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	ASP	-1	-0.799	-0.900	50.759	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	271	LYS	1	1.006	0.990	46.175	0.088	0.088	0.000	0.000	0.000	0.000
263	A	272	TRP	0	-0.012	0.019	50.084	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	LYS	1	0.857	0.911	51.893	0.072	0.072	0.000	0.000	0.000	0.000
265	A	274	ILE	0	-0.009	-0.004	53.524	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	THR	0	-0.029	-0.017	52.334	0.002	0.002	0.000	0.000	0.000	0.000
267	A	276	ILE	0	0.009	-0.002	54.286	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.009	-0.013	57.062	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	ASN	0	-0.069	-0.036	57.743	0.003	0.003	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.987	1.021	57.935	0.052	0.052	0.000	0.000	0.000	0.000
271	A	280	ILE	0	-0.047	-0.021	59.900	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	LYS	1	0.874	0.938	62.958	0.046	0.046	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.916	-0.968	59.714	-0.050	-0.050	0.000	0.000	0.000	0.000
274	A	283	SER	0	-0.120	-0.070	63.913	0.002	0.002	0.000	0.000	0.000	0.000
275	A	284	ILE	0	-0.030	-0.001	65.594	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.003	-0.021	66.518	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.073	-0.046	66.738	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.046	-0.030	68.792	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.841	-0.885	71.206	-0.037	-0.037	0.000	0.000	0.000	0.000
280	A	289	ASP	-1	-0.930	-0.952	71.046	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	290	ASP	-1	-1.069	-1.019	71.026	-0.033	-0.033	0.000	0.000	0.000	0.000

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