FMO DATABASE

FMODB ID: 1798Z

Calculation Name: 5KKU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KKU

Chain ID: A

ChEMBL ID:

UniProt ID: Q1RS44

Base Structure: X-ray

Registration Date: 2023-06-22

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4364369.455364
FMO2-HF: Nuclear repulsion	4247383.672739
FMO2-HF: Total energy	-116985.782625
FMO2-MP2: Total energy	-117325.299826

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-66.496	-63.731	23.645	-12.902	-13.51	0.138

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.814 / q_NPA : -0.883

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	8	VAL	0	0.006	0.026	3.925	-0.454	1.376	-0.014	-0.933	-0.884	0.004
4	A	9	LYS	1	0.865	0.947	5.709	-32.640	-32.640	0.000	0.000	0.000	0.000
5	A	10	THR	0	0.009	0.002	7.555	-0.300	-0.300	0.000	0.000	0.000	0.000
6	A	11	PHE	0	0.003	-0.005	7.779	0.394	0.394	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.030	0.000	12.834	-0.897	-0.897	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.010	-0.012	16.264	0.065	0.065	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.907	0.953	18.803	-14.195	-14.195	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.004	0.011	22.635	0.150	0.150	0.000	0.000	0.000	0.000
11	A	16	SER	0	0.040	0.012	25.339	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	17	HIS	0	0.025	0.032	28.640	0.309	0.309	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.012	-0.002	31.717	-0.115	-0.115	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.022	0.002	25.926	-0.189	-0.189	0.000	0.000	0.000	0.000
15	A	20	TYR	0	0.056	0.005	29.940	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.033	0.015	25.698	-0.219	-0.219	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.022	0.007	28.551	-0.234	-0.234	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.719	0.841	31.240	-9.161	-9.161	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.789	-0.866	33.454	8.639	8.639	0.000	0.000	0.000	0.000
20	A	25	HIS	0	0.007	0.021	31.623	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.854	0.910	33.502	-8.327	-8.327	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.013	0.010	34.288	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	28	HIS	0	0.014	-0.010	37.112	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	29	GLN	0	-0.048	-0.023	40.180	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.008	0.018	34.714	0.052	0.052	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.819	0.905	33.260	-8.753	-8.753	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.012	-0.012	29.808	0.120	0.120	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.012	0.007	23.361	0.024	0.024	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.023	0.039	27.435	0.115	0.115	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.039	0.014	24.444	0.482	0.482	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.053	0.017	22.788	0.697	0.697	0.000	0.000	0.000	0.000
32	A	37	THR	0	-0.020	-0.021	22.489	0.449	0.449	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.040	-0.030	18.895	0.593	0.593	0.000	0.000	0.000	0.000
34	A	39	ILE	0	0.033	0.028	17.647	1.155	1.155	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.716	-0.843	17.306	17.423	17.423	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.045	-0.013	16.156	0.899	0.899	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.034	0.010	12.588	1.208	1.208	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.018	-0.006	12.718	1.728	1.728	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.793	0.877	13.656	-15.884	-15.884	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.039	-0.022	11.218	0.657	0.657	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.034	0.016	8.752	2.613	2.613	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.029	0.028	7.999	4.734	4.734	0.000	0.000	0.000	0.000
43	A	48	GLY	0	-0.026	-0.008	9.653	0.374	0.374	0.000	0.000	0.000	0.000
44	A	49	TYR	0	-0.139	-0.095	2.635	1.850	3.370	1.098	-1.041	-1.578	-0.009
45	A	50	LEU	0	0.022	0.011	3.190	6.775	9.010	0.228	-1.031	-1.432	0.008
46	A	51	GLY	0	0.019	0.028	4.549	1.829	1.937	-0.001	-0.010	-0.096	0.000
47	A	52	GLU	-1	-0.829	-0.909	7.598	24.382	24.382	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.783	0.864	1.792	-123.938	-129.373	20.392	-8.396	-6.562	0.113
49	A	54	PRO	0	0.009	0.023	9.485	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.004	-0.011	8.669	2.424	2.424	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.764	-0.840	11.595	17.147	17.147	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.016	-0.019	12.842	1.882	1.882	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.879	0.919	14.561	-21.582	-21.582	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.064	-0.053	16.913	0.813	0.813	0.000	0.000	0.000	0.000
55	A	60	ILE	0	0.002	0.004	18.080	0.310	0.310	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.006	0.004	19.787	-0.955	-0.955	0.000	0.000	0.000	0.000
57	A	62	PHE	0	-0.037	-0.023	21.182	0.510	0.510	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.776	0.885	19.115	-15.458	-15.458	0.000	0.000	0.000	0.000
59	A	64	GLN	0	0.051	0.019	24.556	-0.688	-0.688	0.000	0.000	0.000	0.000
60	A	65	PRO	0	-0.013	0.016	25.275	0.537	0.537	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.004	-0.008	23.213	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.006	0.004	26.556	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.058	-0.046	28.968	0.304	0.304	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.031	0.004	31.408	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.814	-0.909	34.373	8.598	8.598	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.854	-0.926	36.351	8.191	8.191	0.000	0.000	0.000	0.000
67	A	72	PHE	0	-0.101	-0.047	30.505	0.114	0.114	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.818	-0.899	28.080	10.361	10.361	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.874	0.933	24.958	-11.324	-11.324	0.000	0.000	0.000	0.000
70	A	75	HIS	0	-0.041	-0.019	21.880	0.158	0.158	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.020	0.001	18.798	-0.226	-0.226	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.041	-0.052	16.256	0.608	0.608	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.024	0.018	11.970	-0.167	-0.167	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.004	-0.006	10.762	1.148	1.148	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.028	0.024	6.327	-0.648	-0.648	0.000	0.000	0.000	0.000
76	A	81	THR	0	0.024	0.003	7.426	0.528	0.528	0.000	0.000	0.000	0.000
77	A	82	PRO	0	-0.017	0.010	4.880	0.677	0.677	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.018	-0.004	6.441	-3.933	-3.933	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.832	0.888	8.072	-18.894	-18.894	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.824	-0.873	8.645	23.373	23.373	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.024	-0.019	7.987	-0.437	-0.437	0.000	0.000	0.000	0.000
82	A	87	TRP	0	-0.015	-0.013	2.409	-4.846	-2.339	1.942	-1.491	-2.958	0.022
83	A	88	LYS	1	0.840	0.945	7.921	-20.671	-20.671	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.044	-0.032	9.151	1.731	1.731	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.811	-0.913	11.600	16.188	16.188	0.000	0.000	0.000	0.000
86	A	91	ILE	0	-0.040	-0.017	14.182	0.843	0.843	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.043	0.033	16.919	-0.931	-0.931	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.037	-0.060	19.413	0.205	0.205	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.758	-0.851	22.131	12.138	12.138	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.872	0.962	24.835	-9.273	-9.273	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.013	0.002	26.245	0.144	0.144	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.882	0.935	28.387	-8.820	-8.820	0.000	0.000	0.000	0.000
93	A	98	ASN	0	-0.007	0.000	30.734	0.123	0.123	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.014	0.014	27.304	0.048	0.048	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.026	-0.011	26.266	0.544	0.544	0.000	0.000	0.000	0.000
96	A	101	PRO	0	-0.059	-0.021	23.740	-0.215	-0.215	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.009	-0.016	26.427	-0.249	-0.249	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.016	0.011	26.771	-0.288	-0.288	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.017	-0.004	27.268	-0.242	-0.242	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.013	-0.021	26.297	0.454	0.454	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.828	0.900	19.085	-13.940	-13.940	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.804	-0.873	24.419	11.082	11.082	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.829	-0.924	20.530	14.510	14.510	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.049	-0.021	20.741	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	110	MET	0	-0.009	-0.009	16.696	-0.650	-0.650	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.861	-0.906	16.434	16.867	16.867	0.000	0.000	0.000	0.000
107	A	112	CYS	0	-0.007	0.010	14.538	-0.276	-0.276	0.000	0.000	0.000	0.000
108	A	113	GLN	0	0.020	0.013	11.460	0.280	0.280	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.008	0.011	7.966	-0.908	-0.908	0.000	0.000	0.000	0.000
110	A	115	TYR	0	0.022	-0.010	9.578	1.812	1.812	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.016	-0.001	5.629	1.269	1.269	0.000	0.000	0.000	0.000
112	A	117	GLN	0	-0.039	-0.025	9.511	-1.354	-1.354	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.964	-0.990	12.186	23.960	23.960	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.829	-0.879	14.547	14.278	14.278	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.025	-0.012	18.127	0.264	0.264	0.000	0.000	0.000	0.000
116	A	121	PRO	0	-0.014	-0.007	21.261	0.002	0.002	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.843	0.886	21.615	-14.429	-14.429	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.050	-0.018	25.671	-0.658	-0.658	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.879	0.939	28.066	-10.481	-10.481	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.892	-0.924	30.849	9.733	9.733	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.002	0.000	32.063	-0.292	-0.292	0.000	0.000	0.000	0.000
122	A	127	ASN	0	0.031	0.013	35.006	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	128	ILE	0	0.039	0.021	33.985	-0.260	-0.260	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.775	-0.871	38.035	7.510	7.510	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.022	-0.007	41.484	-0.215	-0.215	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.008	0.009	39.793	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.057	-0.024	40.644	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.834	0.900	43.171	-7.376	-7.376	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.078	-0.037	45.500	-0.320	-0.320	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.020	0.014	44.524	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.071	-0.029	45.976	-0.157	-0.157	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.866	0.921	46.602	-6.967	-6.967	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.915	0.963	44.088	-7.154	-7.154	0.000	0.000	0.000	0.000
134	A	139	TRP	0	0.017	0.012	43.757	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.782	-0.890	43.795	7.471	7.471	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.022	0.003	37.702	0.086	0.086	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.047	0.025	41.130	0.296	0.296	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.892	-0.946	43.708	6.936	6.936	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.034	-0.015	38.951	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	145	TYR	0	0.051	0.022	34.654	0.066	0.066	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.032	0.016	40.367	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.057	-0.022	40.179	-0.200	-0.200	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.047	0.028	37.830	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.908	0.971	39.507	-7.541	-7.541	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.860	0.931	42.456	-7.290	-7.290	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.101	-0.056	39.615	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	152	HIS	0	-0.029	-0.026	40.338	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.023	-0.001	35.265	0.137	0.137	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.885	-0.966	37.989	7.543	7.543	0.000	0.000	0.000	0.000
150	A	155	HIS	0	-0.054	-0.037	33.310	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.007	-0.002	36.843	-0.235	-0.235	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.811	-0.902	37.048	8.626	8.626	0.000	0.000	0.000	0.000
153	A	158	PHE	0	-0.043	-0.008	28.671	0.160	0.160	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.041	-0.002	29.030	0.458	0.458	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.780	0.887	33.580	-8.018	-8.018	0.000	0.000	0.000	0.000
156	A	161	ASN	0	-0.053	-0.032	32.556	0.155	0.155	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.816	-0.910	36.427	7.742	7.742	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.007	0.001	38.150	0.255	0.255	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.049	-0.033	39.774	-0.256	-0.256	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.021	0.019	38.547	0.235	0.235	0.000	0.000	0.000	0.000
161	A	166	TYR	0	-0.035	-0.047	40.380	-0.420	-0.420	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.050	0.013	40.793	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	168	LEU	0	0.028	0.021	42.313	-0.263	-0.263	0.000	0.000	0.000	0.000
164	A	169	GLN	0	0.057	0.010	43.672	0.114	0.114	0.000	0.000	0.000	0.000
165	A	170	ASH	0	-0.060	-0.029	44.183	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.919	0.963	41.603	-7.042	-7.042	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.828	-0.892	38.390	8.474	8.474	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.750	-0.845	37.016	8.393	8.393	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.004	0.006	35.050	0.272	0.272	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.011	0.007	33.443	-0.355	-0.355	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.796	-0.839	34.994	8.427	8.427	0.000	0.000	0.000	0.000
172	A	177	LEU	0	0.002	-0.003	32.519	-0.183	-0.183	0.000	0.000	0.000	0.000
173	A	178	THR	0	0.014	-0.010	34.350	0.189	0.189	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.015	0.010	29.841	-0.115	-0.115	0.000	0.000	0.000	0.000
175	A	180	SER	0	0.049	0.004	34.430	-0.153	-0.153	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.875	-0.951	35.159	8.694	8.694	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.036	-0.013	34.350	0.246	0.246	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.006	0.003	31.781	0.331	0.331	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.713	-0.817	30.571	10.795	10.795	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.004	0.009	30.637	0.306	0.306	0.000	0.000	0.000	0.000
181	A	186	PHE	0	-0.055	-0.049	27.027	0.320	0.320	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.685	0.791	26.071	-10.671	-10.671	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.863	-0.902	24.784	11.918	11.918	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.816	0.908	23.181	-11.842	-11.842	0.000	0.000	0.000	0.000
185	A	190	PHE	0	-0.051	-0.018	21.428	0.595	0.595	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.789	0.894	14.683	-21.734	-21.734	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.001	-0.013	19.724	-0.293	-0.293	0.000	0.000	0.000	0.000
188	A	193	HIS	0	0.024	0.010	22.202	0.254	0.254	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.041	0.010	23.547	-0.277	-0.277	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.052	0.026	25.945	-0.232	-0.232	0.000	0.000	0.000	0.000
191	A	196	PHE	0	-0.009	0.007	27.725	-0.287	-0.287	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.020	-0.005	22.448	-0.146	-0.146	0.000	0.000	0.000	0.000
193	A	198	ASP	-1	-0.803	-0.919	26.914	10.418	10.418	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.025	0.035	29.402	-0.265	-0.265	0.000	0.000	0.000	0.000
195	A	200	SER	0	-0.011	-0.025	28.289	-0.187	-0.187	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.083	-0.060	28.183	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.014	0.008	30.675	-0.217	-0.217	0.000	0.000	0.000	0.000
198	A	203	ALA	0	0.020	0.021	31.940	-0.356	-0.356	0.000	0.000	0.000	0.000
199	A	204	GLY	0	-0.032	-0.033	33.889	0.085	0.085	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.010	-0.024	36.967	-0.245	-0.245	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.062	-0.058	39.312	-0.284	-0.284	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.082	-0.046	37.239	-0.269	-0.269	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.008	0.001	42.043	0.065	0.065	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.032	0.008	43.594	-0.145	-0.145	0.000	0.000	0.000	0.000
205	A	218	PRO	0	0.046	0.010	38.483	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	219	TYR	0	-0.049	-0.038	35.102	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	220	ILE	0	-0.009	0.000	30.117	0.074	0.074	0.000	0.000	0.000	0.000
208	A	221	PRO	0	0.009	0.005	27.376	0.009	0.009	0.000	0.000	0.000	0.000
209	A	222	PHE	0	0.007	-0.012	27.134	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	223	MET	0	0.016	-0.003	23.920	0.169	0.169	0.000	0.000	0.000	0.000
211	A	224	ILE	0	0.006	-0.002	22.121	-0.477	-0.477	0.000	0.000	0.000	0.000
212	A	225	ASP	-1	-0.838	-0.884	21.543	13.637	13.637	0.000	0.000	0.000	0.000
213	A	226	ARG	1	0.786	0.854	18.151	-14.912	-14.912	0.000	0.000	0.000	0.000
214	A	227	PHE	0	-0.013	-0.014	18.655	-0.945	-0.945	0.000	0.000	0.000	0.000
215	A	228	CYS	0	-0.009	0.006	17.598	1.638	1.638	0.000	0.000	0.000	0.000
216	A	229	MET	0	-0.026	0.007	17.836	-1.379	-1.379	0.000	0.000	0.000	0.000
217	A	230	TYR	0	-0.017	-0.036	18.184	1.176	1.176	0.000	0.000	0.000	0.000
218	A	231	GLN	0	-0.015	-0.016	20.141	0.023	0.023	0.000	0.000	0.000	0.000
219	A	232	PRO	0	0.006	0.015	21.431	-0.079	-0.079	0.000	0.000	0.000	0.000
220	A	233	PHE	0	0.032	0.009	23.109	-0.464	-0.464	0.000	0.000	0.000	0.000
221	A	234	PRO	0	0.040	0.035	26.445	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	235	LYS	1	0.892	0.906	29.655	-9.743	-9.743	0.000	0.000	0.000	0.000
223	A	236	THR	0	-0.030	-0.001	32.752	-0.229	-0.229	0.000	0.000	0.000	0.000
224	A	237	ILE	0	-0.038	-0.005	28.857	0.207	0.207	0.000	0.000	0.000	0.000
225	A	238	TYR	0	0.004	-0.048	31.826	-0.386	-0.386	0.000	0.000	0.000	0.000
226	A	239	THR	0	0.014	0.023	30.081	0.381	0.381	0.000	0.000	0.000	0.000
227	A	240	TYR	0	-0.035	-0.042	31.747	-0.289	-0.289	0.000	0.000	0.000	0.000
228	A	241	SER	0	0.008	-0.014	31.799	0.273	0.273	0.000	0.000	0.000	0.000
229	A	242	ALA	0	0.031	0.017	33.857	-0.339	-0.339	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.943	0.964	35.723	-7.445	-7.445	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.031	-0.025	35.091	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	245	SER	0	0.046	0.039	31.794	-0.102	-0.102	0.000	0.000	0.000	0.000
233	A	246	ARG	1	0.791	0.887	33.218	-9.068	-9.068	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.002	0.000	33.520	-0.162	-0.162	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.869	-0.949	35.451	8.118	8.118	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.026	-0.050	37.212	-0.072	-0.072	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.030	0.005	38.487	-0.149	-0.149	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.087	-0.035	40.177	-0.171	-0.171	0.000	0.000	0.000	0.000
239	A	252	SER	0	-0.045	-0.036	41.553	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.857	-0.908	43.094	7.056	7.056	0.000	0.000	0.000	0.000
241	A	254	SER	0	-0.031	-0.011	44.740	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	255	GLU	-1	-0.956	-0.980	43.547	7.111	7.111	0.000	0.000	0.000	0.000
243	A	256	PRO	0	0.044	0.054	39.257	0.072	0.072	0.000	0.000	0.000	0.000
244	A	257	ASP	-1	-0.833	-0.890	37.021	8.629	8.629	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.018	-0.018	32.410	0.292	0.292	0.000	0.000	0.000	0.000
246	A	259	TYR	0	0.016	0.018	34.545	-0.234	-0.234	0.000	0.000	0.000	0.000
247	A	260	SER	0	-0.021	-0.004	30.373	0.388	0.388	0.000	0.000	0.000	0.000
248	A	261	ALA	0	-0.026	-0.002	30.780	-0.374	-0.374	0.000	0.000	0.000	0.000
249	A	262	ASP	-1	-0.792	-0.883	28.231	11.596	11.596	0.000	0.000	0.000	0.000
250	A	263	PHE	0	-0.067	-0.034	26.165	-0.471	-0.471	0.000	0.000	0.000	0.000
251	A	264	THR	0	0.018	0.014	27.126	0.601	0.601	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.046	-0.006	25.576	-0.437	-0.437	0.000	0.000	0.000	0.000
253	A	266	TYR	0	0.003	-0.025	27.419	0.343	0.343	0.000	0.000	0.000	0.000
254	A	267	ASP	-1	-0.751	-0.869	29.538	10.529	10.529	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.824	0.873	31.169	-8.517	-8.517	0.000	0.000	0.000	0.000
256	A	269	ALA	0	-0.043	-0.023	32.844	-0.319	-0.319	0.000	0.000	0.000	0.000
257	A	270	GLY	0	0.028	0.027	32.829	-0.204	-0.204	0.000	0.000	0.000	0.000
258	A	271	ASN	0	-0.076	-0.054	27.601	0.240	0.240	0.000	0.000	0.000	0.000
259	A	272	VAL	0	-0.006	-0.012	24.339	-0.147	-0.147	0.000	0.000	0.000	0.000
260	A	273	LEU	0	-0.025	0.003	24.551	0.464	0.464	0.000	0.000	0.000	0.000
261	A	274	ALA	0	0.034	-0.001	22.423	0.825	0.825	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.733	-0.818	22.281	13.008	13.008	0.000	0.000	0.000	0.000
263	A	276	CYS	0	-0.028	-0.005	22.269	0.812	0.812	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.842	-0.896	22.647	13.459	13.459	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.932	0.936	24.589	-10.664	-10.664	0.000	0.000	0.000	0.000
266	A	279	LEU	0	0.001	0.018	26.643	0.258	0.258	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.033	-0.024	27.510	-0.644	-0.644	0.000	0.000	0.000	0.000
268	A	281	VAL	0	-0.010	-0.002	28.903	0.324	0.324	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.907	0.960	30.212	-10.418	-10.418	0.000	0.000	0.000	0.000
270	A	283	ARG	1	0.807	0.904	33.728	-7.615	-7.615	0.000	0.000	0.000	0.000
271	A	284	VAL	0	-0.023	-0.007	34.847	0.056	0.056	0.000	0.000	0.000	0.000
272	A	285	ARG	1	0.930	0.954	37.886	-7.703	-7.703	0.000	0.000	0.000	0.000
273	A	286	GLN	0	0.069	0.024	40.278	0.258	0.258	0.000	0.000	0.000	0.000
274	A	287	ALA	0	0.066	0.039	41.458	0.092	0.092	0.000	0.000	0.000	0.000
275	A	288	ASN	0	-0.009	0.000	38.104	0.002	0.002	0.000	0.000	0.000	0.000
276	A	289	MET	0	0.039	0.025	35.474	0.087	0.087	0.000	0.000	0.000	0.000
277	A	290	ILE	0	0.010	0.012	37.318	0.154	0.154	0.000	0.000	0.000	0.000
278	A	291	THR	0	0.016	-0.003	39.029	0.044	0.044	0.000	0.000	0.000	0.000
279	A	292	HIS	0	-0.071	-0.032	30.790	-0.072	-0.072	0.000	0.000	0.000	0.000
280	A	293	LEU	0	0.026	0.009	33.034	0.196	0.196	0.000	0.000	0.000	0.000
281	A	294	GLU	-1	-0.890	-0.963	35.452	7.571	7.571	0.000	0.000	0.000	0.000
282	A	295	HIS	0	-0.062	-0.024	34.285	0.118	0.118	0.000	0.000	0.000	0.000
283	A	296	HIS	0	-0.040	-0.019	29.830	0.407	0.407	0.000	0.000	0.000	0.000
284	A	297	HIS	0	0.009	-0.011	33.507	0.280	0.280	0.000	0.000	0.000	0.000
285	A	298	HIS	0	0.014	0.014	35.763	-0.260	-0.260	0.000	0.000	0.000	0.000
286	A	299	HIS	0	-0.014	-0.008	33.157	0.322	0.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)