FMO DATABASE

FMODB ID: QYQKY

Calculation Name: 1QWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QWK

Chain ID: A

ChEMBL ID:

UniProt ID: P91020

Base Structure: X-ray

Registration Date: 2023-09-20

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4656305.616845
FMO2-HF: Nuclear repulsion	4535691.000375
FMO2-HF: Total energy	-120614.61647
FMO2-MP2: Total energy	-120971.229944

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-6.799	-0.638	3.96	-3.377	-6.743	0.003

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.017

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	7	SER	0	0.007	-0.014	2.617	-2.810	1.096	0.834	-2.088	-2.652	-0.009
4	A	8	ILE	0	-0.003	0.011	4.393	0.502	0.589	-0.001	-0.026	-0.060	0.000
5	A	9	LYS	1	0.932	0.990	8.013	1.331	1.331	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.016	-0.012	10.205	0.218	0.218	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.018	0.000	12.623	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.019	-0.015	14.557	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	13	GLY	0	-0.068	-0.045	13.419	0.045	0.045	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.027	0.021	9.855	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.898	-0.948	5.713	-3.275	-3.275	0.000	0.000	0.000	0.000
12	A	16	MET	0	-0.017	-0.013	6.433	0.396	0.396	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.002	0.005	2.369	-1.295	-0.787	1.116	-0.334	-1.290	0.000
14	A	18	VAL	0	-0.003	-0.004	3.664	0.928	1.017	0.008	0.040	-0.137	0.000
15	A	19	ILE	0	0.002	0.012	5.312	0.389	0.389	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.001	0.000	5.973	0.302	0.302	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.030	-0.018	8.466	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.028	0.019	11.479	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.033	-0.053	14.651	0.004	0.004	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.029	0.001	17.221	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.083	-0.037	19.941	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.007	-0.002	19.311	0.024	0.024	0.000	0.000	0.000	0.000
23	A	27	SER	0	0.000	0.003	21.508	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.066	0.002	22.545	0.033	0.033	0.000	0.000	0.000	0.000
25	A	29	ALA	0	0.024	0.010	22.606	0.031	0.031	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.872	-0.932	22.062	0.276	0.276	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.005	-0.009	17.227	0.046	0.046	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.036	0.038	17.541	0.080	0.080	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.007	-0.004	17.769	0.083	0.083	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.009	0.017	16.338	0.071	0.071	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.042	0.011	12.485	0.103	0.103	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.783	0.879	12.652	-0.499	-0.499	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.056	-0.033	13.648	0.124	0.124	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.001	-0.002	10.271	0.091	0.091	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.013	0.009	8.594	0.282	0.282	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.909	0.956	9.065	-0.454	-0.454	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.046	-0.012	10.512	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.017	0.017	6.786	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	43	TYR	0	-0.073	-0.043	4.632	1.244	1.351	-0.001	-0.002	-0.104	0.000
40	A	44	ARG	1	0.888	0.932	2.378	-8.613	-7.286	2.006	-0.962	-2.371	0.012
41	A	45	LEU	0	0.031	0.042	4.475	-0.728	-0.661	-0.001	-0.004	-0.061	0.000
42	A	46	ILE	0	-0.035	-0.012	6.664	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.775	-0.874	10.411	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.020	0.010	13.069	0.007	0.007	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.024	-0.021	16.543	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	50	SER	0	0.042	0.034	19.815	0.019	0.019	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.028	-0.015	22.856	0.010	0.010	0.000	0.000	0.000	0.000
48	A	52	TYR	0	-0.038	-0.025	18.175	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.033	0.002	23.361	0.019	0.019	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.022	0.004	19.365	0.012	0.012	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.778	-0.896	19.136	0.234	0.234	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.908	-0.948	19.725	0.275	0.275	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.022	-0.004	21.301	0.026	0.026	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.001	-0.005	14.917	0.054	0.054	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.053	0.032	16.616	0.085	0.085	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.067	-0.024	18.439	0.028	0.028	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.010	-0.008	16.269	0.031	0.031	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.008	-0.010	12.910	0.101	0.101	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.923	0.972	15.092	-0.372	-0.372	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.829	-0.920	18.141	0.570	0.570	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.026	-0.011	11.900	0.039	0.039	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.061	-0.025	12.969	0.068	0.068	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.979	-0.988	15.376	0.475	0.475	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.909	-0.948	16.545	0.770	0.770	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.046	-0.011	14.969	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.071	-0.028	10.582	0.095	0.095	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.005	0.000	7.545	0.396	0.396	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.935	0.956	9.353	-1.421	-1.421	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.882	0.929	9.637	-0.393	-0.393	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.971	-0.987	9.314	0.454	0.454	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.898	-0.935	5.579	2.777	2.777	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.054	-0.024	4.980	1.524	1.594	-0.001	-0.001	-0.068	0.000
73	A	77	PHE	0	0.045	0.019	5.568	-0.512	-0.512	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.029	-0.036	7.304	0.052	0.052	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.030	0.010	10.711	-0.175	-0.175	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.010	-0.020	12.945	0.049	0.049	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.771	0.850	16.657	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.023	0.036	19.781	0.022	0.022	0.000	0.000	0.000	0.000
79	A	83	TRP	0	0.009	-0.017	23.375	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.038	-0.001	26.076	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	85	HIS	0	0.075	0.050	28.336	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.861	-0.927	25.507	0.072	0.072	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.041	-0.021	25.589	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.019	0.023	29.055	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.023	-0.001	31.947	0.002	0.002	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.013	-0.007	32.582	0.006	0.006	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.904	0.963	31.136	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.018	0.037	24.143	0.012	0.012	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.879	-0.943	26.008	0.037	0.037	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.017	-0.014	26.362	0.014	0.014	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.063	0.035	26.371	0.014	0.014	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.004	0.005	19.453	0.016	0.016	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.892	0.928	22.421	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.900	-0.937	24.497	0.172	0.172	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.008	-0.013	20.309	0.012	0.012	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.062	-0.022	18.357	0.037	0.037	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.951	0.985	20.820	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.866	0.936	22.283	-0.143	-0.143	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.015	-0.017	16.138	0.034	0.034	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.044	-0.011	18.123	0.059	0.059	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.055	-0.021	14.324	0.054	0.054	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.907	-0.960	17.876	0.199	0.199	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.047	-0.030	12.310	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.005	0.016	14.183	0.078	0.078	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.801	-0.903	10.065	0.342	0.342	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.037	-0.013	12.063	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.036	0.008	13.799	0.071	0.071	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.020	-0.013	15.687	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.039	0.030	19.180	0.033	0.033	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.027	-0.028	21.830	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.005	0.009	22.827	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.050	-0.014	25.990	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.039	0.018	28.212	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	-0.001	0.009	30.867	0.008	0.008	0.000	0.000	0.000	0.000
115	A	119	PHE	0	0.014	-0.005	32.379	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	ASN	0	0.052	0.023	34.094	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.915	-0.972	34.471	0.042	0.042	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.874	-0.910	34.497	0.035	0.035	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.093	-0.039	31.668	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.056	-0.034	36.100	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.977	-0.993	38.794	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	HIS	0	-0.052	-0.025	37.234	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.001	0.001	35.298	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.020	-0.017	35.841	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.024	-0.017	33.622	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.006	0.019	33.668	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.051	0.004	29.001	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.811	-0.894	29.543	-0.102	-0.102	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.886	-0.959	30.982	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.055	-0.019	26.842	0.004	0.004	0.000	0.000	0.000	0.000
131	A	135	TRP	0	-0.018	-0.021	20.762	0.008	0.008	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.948	0.975	26.544	0.082	0.082	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.018	-0.014	27.782	0.010	0.010	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.052	0.014	21.171	0.009	0.009	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.745	-0.849	23.177	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.000	-0.002	24.734	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	141	VAL	0	0.022	0.009	21.734	0.007	0.007	0.000	0.000	0.000	0.000
138	A	142	TYR	0	-0.034	-0.001	17.387	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.807	0.888	21.377	0.121	0.121	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.050	-0.010	24.018	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.030	-0.011	20.266	0.018	0.018	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.024	-0.009	19.466	0.027	0.027	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.013	0.001	16.766	0.037	0.037	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.902	0.964	12.995	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.042	0.019	13.653	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.016	-0.004	15.588	0.063	0.063	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.034	-0.011	17.906	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.014	0.010	18.853	0.039	0.039	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.031	-0.019	19.450	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.020	0.007	21.187	0.004	0.004	0.000	0.000	0.000	0.000
151	A	155	TRP	0	0.019	0.024	23.672	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	ASN	0	-0.003	-0.001	24.984	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.070	0.008	25.766	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.867	-0.921	27.389	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	159	GLN	0	-0.034	-0.029	28.104	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.008	0.003	22.326	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.004	-0.010	26.143	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.717	0.838	28.521	0.097	0.097	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.002	0.008	26.187	0.006	0.006	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.034	-0.025	23.129	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.014	-0.005	27.044	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.073	-0.021	29.291	0.009	0.009	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.025	0.000	29.151	0.008	0.008	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.098	-0.039	27.294	0.006	0.006	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.042	-0.047	21.225	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	170	PRO	0	-0.014	-0.008	20.681	0.008	0.008	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.042	0.030	19.472	0.002	0.002	0.000	0.000	0.000	0.000
168	A	172	HIS	0	0.032	0.023	15.143	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.006	-0.029	13.267	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.011	0.041	15.927	0.067	0.067	0.000	0.000	0.000	0.000
171	A	175	GLN	0	-0.001	-0.004	14.963	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.021	-0.011	17.499	0.040	0.040	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.722	-0.821	19.004	-0.088	-0.088	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.004	0.003	17.997	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.800	0.886	19.159	0.099	0.099	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.055	0.027	21.180	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.081	-0.075	23.476	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.024	-0.013	24.219	0.013	0.013	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.037	0.029	22.962	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.003	-0.012	22.096	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	185	HIS	0	-0.013	-0.022	23.135	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.841	-0.918	24.502	-0.218	-0.218	0.000	0.000	0.000	0.000
183	A	187	HIS	1	0.867	0.926	20.591	0.239	0.239	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.030	0.010	18.735	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.900	-0.950	20.897	-0.360	-0.360	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.046	-0.030	23.419	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	191	CYS	0	-0.024	-0.023	18.952	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.939	0.978	17.290	0.568	0.568	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.916	0.964	20.213	0.274	0.274	0.000	0.000	0.000	0.000
190	A	194	HIS	0	-0.045	-0.005	22.470	0.020	0.020	0.000	0.000	0.000	0.000
191	A	195	ASN	0	-0.070	-0.026	18.376	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.013	0.002	17.545	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.011	-0.007	12.392	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.058	0.007	14.171	0.095	0.095	0.000	0.000	0.000	0.000
195	A	199	THR	0	0.014	0.013	12.054	-0.132	-0.132	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.038	-0.022	13.941	0.075	0.075	0.000	0.000	0.000	0.000
197	A	201	TYR	0	0.026	-0.012	15.064	0.029	0.029	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.030	-0.032	17.493	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.033	0.006	15.336	0.012	0.012	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.058	-0.032	17.445	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.002	0.021	20.050	0.007	0.007	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.017	-0.004	23.316	0.017	0.017	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.018	-0.033	26.059	0.003	0.003	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.099	0.059	26.531	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.841	0.926	27.599	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.034	0.039	30.235	0.005	0.005	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.029	-0.029	29.724	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	PHE	0	0.043	0.028	33.957	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.036	-0.027	35.823	0.008	0.008	0.000	0.000	0.000	0.000
210	A	214	LEU	0	0.006	0.017	38.196	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	215	PRO	0	0.053	0.016	40.519	0.006	0.006	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.017	-0.011	41.842	0.004	0.004	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.032	0.020	38.350	0.006	0.006	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.066	-0.034	37.348	0.003	0.003	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.948	0.967	31.204	-0.134	-0.134	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.001	0.007	36.716	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.895	-0.939	35.963	0.063	0.063	0.000	0.000	0.000	0.000
218	A	222	TRP	0	-0.049	-0.029	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	ALA	0	0.028	0.006	34.441	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.001	-0.006	31.959	0.005	0.005	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.005	0.009	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.002	0.001	31.220	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.003	-0.014	27.371	0.004	0.004	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.675	-0.833	24.170	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.020	-0.024	21.713	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	230	GLN	0	-0.089	-0.040	25.375	0.002	0.002	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.758	-0.846	27.315	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.003	-0.008	28.771	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	233	ASN	0	0.046	0.012	28.446	0.005	0.005	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.028	-0.010	23.481	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.044	-0.025	25.372	0.003	0.003	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.002	0.012	27.645	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.006	0.003	22.397	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	ALA	0	-0.024	-0.008	22.973	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.951	-0.970	24.036	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.914	0.960	25.660	0.142	0.142	0.000	0.000	0.000	0.000
237	A	241	THR	0	-0.075	-0.058	20.646	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	HIS	0	-0.019	0.005	21.398	0.011	0.011	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.817	0.919	15.240	0.045	0.045	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.025	-0.034	19.563	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.061	0.008	20.525	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.008	-0.005	18.577	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.023	0.007	15.822	-0.059	-0.059	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.034	0.032	16.541	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.024	-0.014	18.733	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.033	-0.018	13.193	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	251	ARG	1	0.816	0.907	10.805	0.695	0.695	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.036	-0.040	15.313	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.019	-0.015	15.162	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.011	-0.009	9.460	-0.057	-0.057	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.723	-0.846	13.052	-0.807	-0.807	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.804	0.924	15.604	0.355	0.355	0.000	0.000	0.000	0.000
253	A	257	GLY	0	-0.095	-0.050	13.943	0.026	0.026	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.099	-0.031	13.319	0.011	0.011	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.036	0.030	9.180	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.034	-0.033	9.830	0.163	0.163	0.000	0.000	0.000	0.000
257	A	261	LEU	0	0.012	0.000	10.505	0.047	0.047	0.000	0.000	0.000	0.000
258	A	262	PRO	0	-0.037	0.004	11.401	0.006	0.006	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.977	0.973	14.336	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.103	-0.049	16.284	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	ILE	0	0.098	0.051	16.567	0.048	0.048	0.000	0.000	0.000	0.000
262	A	266	GLN	0	-0.055	-0.033	18.774	0.013	0.013	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.858	-0.931	17.638	0.528	0.528	0.000	0.000	0.000	0.000
264	A	268	ASN	0	0.000	-0.019	17.069	0.058	0.058	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.950	0.985	17.825	-0.184	-0.184	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.027	0.036	12.613	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.971	0.987	12.812	-0.571	-0.571	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.879	-0.924	13.571	0.154	0.154	0.000	0.000	0.000	0.000
269	A	273	ASN	0	0.004	-0.021	13.233	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	274	PHE	0	0.057	0.038	5.301	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.942	-0.954	9.953	0.453	0.453	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.024	-0.020	10.491	-0.072	-0.072	0.000	0.000	0.000	0.000
273	A	277	PHE	0	-0.023	-0.022	6.649	-0.307	-0.307	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.854	-0.908	10.369	-0.211	-0.211	0.000	0.000	0.000	0.000
275	A	279	PHE	0	-0.038	-0.021	13.419	0.028	0.028	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.019	-0.020	14.176	-0.095	-0.095	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.058	-0.023	16.314	0.067	0.067	0.000	0.000	0.000	0.000
278	A	282	THR	0	-0.019	-0.005	19.346	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.896	-0.969	21.896	-0.357	-0.357	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.971	-0.977	23.818	-0.183	-0.183	0.000	0.000	0.000	0.000
281	A	285	ASP	-1	-0.822	-0.912	22.721	-0.247	-0.247	0.000	0.000	0.000	0.000
282	A	286	ILE	0	-0.031	-0.022	19.538	0.025	0.025	0.000	0.000	0.000	0.000
283	A	287	ALA	0	0.003	-0.001	23.517	0.022	0.022	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.855	0.939	27.099	0.147	0.147	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.013	-0.017	22.406	0.020	0.020	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.837	-0.893	24.119	-0.241	-0.241	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.887	-0.939	27.577	-0.107	-0.107	0.000	0.000	0.000	0.000
288	A	292	SER	0	-0.028	-0.006	29.916	0.009	0.009	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.899	0.947	30.856	0.161	0.161	0.000	0.000	0.000	0.000
290	A	294	ASN	0	-0.039	-0.001	30.210	0.008	0.008	0.000	0.000	0.000	0.000
291	A	295	SER	0	-0.008	-0.022	28.987	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.042	-0.029	29.003	0.014	0.014	0.000	0.000	0.000	0.000
293	A	297	ARG	1	0.812	0.914	26.256	0.099	0.099	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.019	-0.028	25.416	0.011	0.011	0.000	0.000	0.000	0.000
295	A	299	PHE	0	-0.063	-0.034	23.886	0.018	0.018	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.055	0.015	27.582	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	301	GLN	0	0.023	0.010	25.214	0.006	0.006	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.907	-0.953	29.986	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.052	0.048	28.574	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.037	-0.018	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.025	-0.035	33.895	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	306	GLY	0	-0.025	-0.008	37.005	0.005	0.005	0.000	0.000	0.000	0.000
303	A	307	HIS	0	-0.002	0.015	34.668	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	308	PRO	0	-0.032	-0.026	36.746	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.747	-0.870	32.072	-0.088	-0.088	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.748	-0.863	31.887	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.002	-0.001	28.581	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	312	PHE	0	-0.031	-0.026	26.276	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.040	0.034	32.086	0.004	0.004	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.045	-0.030	35.191	0.004	0.004	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.861	-0.905	31.241	-0.092	-0.092	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.724	0.863	32.075	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)