FMO DATABASE

FMODB ID: 497QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4675192.53221
FMO2-HF: Nuclear repulsion	4554576.823094
FMO2-HF: Total energy	-120615.709116
FMO2-MP2: Total energy	-120972.335284

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.
-4.587	-0.079999999999999	3.062	-2.248	-5.319	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 : 0.005 / q_NPA : -0.012

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	-0.012	-0.015	2.767	-2.770	-0.336	0.187	-1.087	-1.534	-0.003
4	A	8	ILE	0	-0.017	-0.005	4.798	0.710	0.772	-0.001	-0.009	-0.052	0.000
5	A	9	LYS	1	0.839	0.905	8.389	1.322	1.322	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.006	-0.004	10.052	0.269	0.269	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.017	-0.005	12.485	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.051	-0.030	14.298	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	13	GLY	0	-0.010	-0.002	13.591	0.026	0.026	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.015	0.009	9.716	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.824	-0.904	5.544	-2.133	-2.133	0.000	0.000	0.000	0.000
12	A	16	MET	0	-0.007	0.000	6.547	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.017	-0.007	2.505	-0.478	-0.228	1.468	-0.362	-1.356	0.001
14	A	18	VAL	0	-0.016	-0.013	3.729	0.796	0.910	0.006	0.015	-0.135	0.000
15	A	19	ILE	0	-0.003	0.005	5.838	0.350	0.350	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.006	-0.001	6.305	-0.123	-0.123	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.023	-0.013	8.831	0.104	0.104	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.058	0.026	11.951	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.076	-0.069	14.977	0.051	0.051	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.046	0.013	17.329	0.022	0.022	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.024	-0.008	20.191	0.022	0.022	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.015	0.001	19.115	0.021	0.021	0.000	0.000	0.000	0.000
23	A	27	SER	0	0.008	-0.018	21.427	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.043	-0.010	22.631	0.006	0.006	0.000	0.000	0.000	0.000
25	A	29	ALA	0	0.011	0.019	23.184	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.846	-0.892	21.818	0.014	0.014	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.009	-0.007	17.340	0.024	0.024	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.039	0.037	17.414	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.012	0.002	17.572	0.016	0.016	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.013	0.020	16.394	0.046	0.046	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.049	0.011	12.551	0.055	0.055	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.790	0.876	12.516	0.008	0.008	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.061	-0.035	14.026	0.076	0.076	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.005	-0.009	10.298	0.120	0.120	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.000	-0.005	8.304	0.211	0.211	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.820	0.905	8.914	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.052	-0.021	10.933	0.112	0.112	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.029	0.023	7.077	0.168	0.168	0.000	0.000	0.000	0.000
39	A	43	TYR	0	-0.087	-0.048	4.839	0.532	0.624	-0.001	-0.001	-0.089	0.000
40	A	44	ARG	1	0.835	0.905	2.493	-1.700	-0.467	1.406	-0.772	-1.867	0.005
41	A	45	LEU	0	0.010	0.038	4.599	-0.632	-0.576	-0.001	-0.005	-0.049	0.000
42	A	46	ILE	0	-0.028	-0.017	7.010	0.324	0.324	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.774	-0.858	10.734	-0.454	-0.454	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.001	0.004	13.743	0.084	0.084	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.001	-0.011	17.148	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.019	-0.019	20.271	0.026	0.026	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.003	-0.005	23.376	0.018	0.018	0.000	0.000	0.000	0.000
48	A	52	TYR	0	-0.051	-0.012	18.222	0.021	0.021	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.064	-0.021	23.587	0.015	0.015	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.022	-0.002	19.521	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.707	-0.828	19.099	-0.271	-0.271	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.834	-0.917	19.549	-0.172	-0.172	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.024	0.005	21.337	0.006	0.006	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.005	-0.006	14.889	0.012	0.012	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.044	0.026	16.437	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.043	-0.021	17.964	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.014	-0.010	16.483	0.016	0.016	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.008	-0.008	12.469	0.021	0.021	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.836	0.904	14.732	0.127	0.127	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.814	-0.903	17.677	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.035	-0.019	12.027	0.049	0.049	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.052	-0.017	12.373	0.007	0.007	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.852	-0.909	14.849	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.865	-0.916	16.236	0.155	0.155	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.035	-0.011	14.667	0.049	0.049	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.078	-0.038	10.833	0.031	0.031	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.007	0.006	7.339	0.140	0.140	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.930	0.959	8.584	0.348	0.348	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.843	0.893	8.827	0.841	0.841	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.803	-0.885	8.966	-1.319	-1.319	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.847	-0.924	4.698	-1.063	-0.965	-0.001	-0.001	-0.096	0.000
72	A	76	LEU	0	-0.058	-0.024	4.197	-0.945	-0.777	-0.001	-0.026	-0.141	0.000
73	A	77	PHE	0	0.038	0.009	5.736	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.023	-0.025	7.399	0.248	0.248	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.055	0.017	11.008	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	80	THR	0	0.010	-0.006	13.204	0.087	0.087	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.774	0.855	16.971	0.303	0.303	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.019	0.037	20.201	0.021	0.021	0.000	0.000	0.000	0.000
79	A	83	TRP	0	0.031	-0.011	23.830	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.030	-0.011	26.461	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	85	HIS	0	0.071	0.054	28.170	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.816	-0.896	25.867	-0.220	-0.220	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.047	-0.021	25.791	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.022	0.026	29.064	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.010	-0.011	31.929	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.014	0.001	32.619	0.009	0.009	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.906	0.967	30.950	0.151	0.151	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.023	0.034	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.830	-0.900	25.737	-0.277	-0.277	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.014	-0.002	26.271	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.052	0.024	26.242	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.013	0.005	19.385	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.863	0.895	22.238	0.259	0.259	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.785	-0.873	24.289	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.052	-0.059	20.091	0.009	0.009	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.052	-0.016	18.174	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.801	0.893	20.621	0.188	0.188	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.802	0.907	21.917	0.215	0.215	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.014	-0.030	15.759	0.010	0.010	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.068	-0.016	17.836	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.054	-0.022	14.017	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.905	-0.956	17.964	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.086	-0.066	12.067	0.061	0.061	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.012	0.018	13.883	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.792	-0.890	10.010	-1.270	-1.270	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.048	-0.012	11.942	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.042	0.017	13.848	0.053	0.053	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.028	-0.016	15.891	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.049	0.023	19.416	0.025	0.025	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.019	-0.017	22.112	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.011	0.020	23.104	0.019	0.019	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.037	-0.001	26.267	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.034	0.009	28.485	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.013	0.012	31.097	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.013	-0.025	32.543	0.011	0.011	0.000	0.000	0.000	0.000
116	A	120	ASN	0	-0.002	-0.011	34.549	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.926	-0.977	34.579	-0.126	-0.126	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.868	-0.897	34.812	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.101	-0.029	32.019	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.046	-0.035	36.493	0.004	0.004	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.928	-0.962	39.238	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	126	HIS	0	-0.049	-0.028	37.189	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.004	0.005	35.827	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.008	-0.007	36.061	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.034	-0.023	33.555	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.009	0.014	34.231	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.025	-0.009	28.972	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.790	-0.871	29.349	-0.183	-0.183	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.873	-0.951	30.454	-0.183	-0.183	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.055	-0.017	26.756	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	135	TRP	0	-0.020	-0.016	20.585	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.930	0.965	26.698	0.183	0.183	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.023	-0.012	27.889	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.051	0.011	21.010	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.737	-0.834	23.196	-0.346	-0.346	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.004	0.008	24.820	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	141	VAL	0	0.020	-0.005	21.922	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	142	TYR	0	-0.017	0.008	17.239	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.790	0.874	21.183	0.289	0.289	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.044	-0.009	23.868	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.021	-0.009	19.934	0.006	0.006	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.029	-0.009	18.794	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.014	-0.004	16.438	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.841	0.938	11.639	1.191	1.191	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.028	0.015	13.527	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.014	-0.008	15.396	0.031	0.031	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.023	-0.008	17.772	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.021	0.003	18.834	0.029	0.029	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.035	-0.032	19.448	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.001	-0.007	21.368	0.028	0.028	0.000	0.000	0.000	0.000
151	A	155	TRP	0	0.023	0.019	24.093	0.010	0.010	0.000	0.000	0.000	0.000
152	A	156	ASN	0	-0.007	-0.009	25.268	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.015	-0.016	26.450	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.858	-0.908	27.639	-0.150	-0.150	0.000	0.000	0.000	0.000
155	A	159	GLN	0	-0.030	-0.038	28.317	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.008	0.008	22.454	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.028	-0.034	26.156	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.697	0.791	28.621	0.155	0.155	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.010	0.008	26.261	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.020	-0.013	23.107	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.020	-0.009	27.127	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.077	-0.024	29.381	0.011	0.011	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.025	-0.001	29.618	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.101	-0.043	27.061	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.035	-0.049	21.047	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	170	PRO	0	0.001	-0.005	20.241	0.011	0.011	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.021	0.018	19.541	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	172	HIS	0	0.056	0.044	14.896	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.034	-0.030	13.289	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.028	0.026	15.940	0.064	0.064	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.018	-0.002	14.715	0.051	0.051	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.026	-0.009	17.447	0.033	0.033	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.739	-0.829	19.218	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.025	0.006	18.025	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.838	0.904	19.416	0.033	0.033	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.031	0.021	21.773	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.080	-0.081	24.067	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.043	-0.029	24.717	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.051	0.041	23.276	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.011	-0.023	22.803	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	185	HIS	0	-0.027	-0.032	23.786	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.826	-0.902	24.537	-0.145	-0.145	0.000	0.000	0.000	0.000
183	A	187	HIS	1	0.932	0.964	21.416	0.207	0.207	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.015	0.006	19.110	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.826	-0.907	21.003	-0.169	-0.169	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.021	-0.010	23.369	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	191	CYS	0	-0.027	-0.007	19.183	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.873	0.937	17.581	0.199	0.199	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.815	0.890	20.306	0.141	0.141	0.000	0.000	0.000	0.000
190	A	194	HIS	0	-0.052	-0.020	22.230	0.017	0.017	0.000	0.000	0.000	0.000
191	A	195	ASN	0	-0.072	-0.030	18.289	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.011	0.018	17.585	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.004	-0.011	12.540	0.009	0.009	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.039	0.002	14.344	0.041	0.041	0.000	0.000	0.000	0.000
195	A	199	THR	0	0.004	0.011	12.132	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.003	0.002	14.164	0.043	0.043	0.000	0.000	0.000	0.000
197	A	201	TYR	0	0.028	-0.016	15.265	0.002	0.002	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.018	-0.024	17.876	0.018	0.018	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.015	-0.002	15.903	0.019	0.019	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.038	-0.023	17.985	0.019	0.019	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.013	0.019	20.724	0.012	0.012	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.025	-0.007	24.068	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.018	-0.034	26.770	0.013	0.013	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.081	0.054	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.808	0.911	27.968	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.013	0.026	31.040	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.012	-0.014	30.235	0.012	0.012	0.000	0.000	0.000	0.000
208	A	212	PHE	0	0.050	0.037	34.416	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.052	-0.052	36.470	0.008	0.008	0.000	0.000	0.000	0.000
210	A	214	LEU	0	0.018	0.034	38.830	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	215	PRO	0	0.029	-0.004	41.011	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.001	0.004	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.020	0.019	38.438	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.038	-0.027	37.445	0.005	0.005	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.918	0.963	32.485	-0.089	-0.089	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.005	-0.002	37.079	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.889	-0.937	36.292	0.098	0.098	0.000	0.000	0.000	0.000
218	A	222	TRP	0	0.001	-0.016	31.445	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	223	ALA	0	0.027	0.020	35.261	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.030	0.006	32.508	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	ALA	0	-0.007	-0.001	31.694	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.023	0.009	31.582	0.006	0.006	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.015	-0.006	27.651	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.685	-0.821	24.465	0.023	0.023	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.017	-0.021	22.395	0.016	0.016	0.000	0.000	0.000	0.000
226	A	230	GLN	0	-0.081	-0.045	25.953	0.017	0.017	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.740	-0.810	28.191	0.059	0.059	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.006	-0.006	29.121	0.009	0.009	0.000	0.000	0.000	0.000
229	A	233	ASN	0	0.015	0.001	28.335	0.016	0.016	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.014	0.008	23.609	0.015	0.015	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.041	-0.017	25.367	0.023	0.023	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.023	0.015	27.525	0.015	0.015	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.005	-0.003	22.405	0.013	0.013	0.000	0.000	0.000	0.000
234	A	238	ALA	0	-0.015	0.005	22.860	0.027	0.027	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.951	-0.973	23.932	0.192	0.192	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.908	0.958	25.109	-0.190	-0.190	0.000	0.000	0.000	0.000
237	A	241	THR	0	-0.082	-0.065	20.609	0.018	0.018	0.000	0.000	0.000	0.000
238	A	242	HIS	0	-0.033	-0.003	21.249	0.043	0.043	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.792	0.885	15.255	-0.585	-0.585	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.036	-0.059	19.838	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.046	0.004	20.700	0.006	0.006	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.014	-0.006	19.066	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.018	0.004	15.792	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.027	0.026	16.699	0.007	0.007	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.030	-0.010	18.938	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.023	-0.014	13.880	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	251	ARG	1	0.786	0.875	11.054	-0.533	-0.533	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.024	-0.042	15.401	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.028	-0.020	15.792	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.018	-0.002	9.836	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.720	-0.829	13.536	0.179	0.179	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.808	0.918	16.228	0.053	0.053	0.000	0.000	0.000	0.000
253	A	257	GLY	0	-0.037	-0.015	14.553	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.103	-0.042	13.699	-0.056	-0.056	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.036	0.025	9.478	0.003	0.003	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.044	-0.027	10.279	0.092	0.092	0.000	0.000	0.000	0.000
257	A	261	LEU	0	0.026	0.012	10.957	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	262	PRO	0	-0.014	0.005	12.038	0.020	0.020	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.905	0.946	14.860	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.083	-0.057	16.303	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	265	ILE	0	0.065	0.035	16.616	0.022	0.022	0.000	0.000	0.000	0.000
262	A	266	GLN	0	-0.010	0.006	18.928	0.019	0.019	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.779	-0.873	17.794	0.333	0.333	0.000	0.000	0.000	0.000
264	A	268	ASN	0	0.030	-0.004	17.139	0.074	0.074	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.916	0.952	18.081	-0.124	-0.124	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.000	0.028	12.679	0.019	0.019	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.855	0.917	13.093	-0.351	-0.351	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.864	-0.908	13.849	0.355	0.355	0.000	0.000	0.000	0.000
269	A	273	ASN	0	0.006	-0.010	13.865	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	274	PHE	0	0.072	0.047	5.218	-0.108	-0.108	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.924	-0.942	9.991	1.346	1.346	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.040	-0.024	10.501	-0.152	-0.152	0.000	0.000	0.000	0.000
273	A	277	PHE	0	-0.006	-0.014	7.574	-0.075	-0.075	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.837	-0.881	10.382	0.887	0.887	0.000	0.000	0.000	0.000
275	A	279	PHE	0	-0.022	-0.016	13.385	-0.117	-0.117	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.001	-0.011	13.969	0.064	0.064	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.064	-0.024	16.122	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	282	THR	0	-0.013	-0.033	19.262	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.906	-0.972	21.982	0.027	0.027	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.961	-0.966	24.146	0.098	0.098	0.000	0.000	0.000	0.000
281	A	285	ASP	-1	-0.829	-0.897	22.733	0.184	0.184	0.000	0.000	0.000	0.000
282	A	286	ILE	0	-0.007	-0.009	19.730	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	287	ALA	0	-0.014	-0.011	23.811	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.772	0.881	27.453	-0.089	-0.089	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.011	-0.011	22.321	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.769	-0.852	24.503	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.822	-0.878	28.023	0.054	0.054	0.000	0.000	0.000	0.000
288	A	292	SER	0	-0.047	-0.042	30.900	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.813	0.895	30.148	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	294	ASN	0	-0.024	0.004	30.583	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	295	SER	0	0.005	-0.013	29.289	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.050	-0.031	29.282	0.001	0.001	0.000	0.000	0.000	0.000
293	A	297	ARG	1	0.813	0.902	26.729	0.108	0.108	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.007	-0.025	26.080	0.007	0.007	0.000	0.000	0.000	0.000
295	A	299	PHE	0	-0.061	-0.039	24.758	0.004	0.004	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.033	0.007	27.641	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	301	GLN	0	0.029	0.018	25.546	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.880	-0.934	30.111	-0.077	-0.077	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.045	0.029	28.955	0.002	0.002	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.040	-0.011	29.360	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.037	-0.042	34.176	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	GLY	0	0.003	0.005	37.333	0.005	0.005	0.000	0.000	0.000	0.000
303	A	307	HIS	0	-0.010	0.006	34.839	0.001	0.001	0.000	0.000	0.000	0.000
304	A	308	PRO	0	-0.036	-0.027	36.883	0.000	0.000	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.713	-0.817	32.077	-0.156	-0.156	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.745	-0.853	31.953	-0.114	-0.114	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.000	0.005	28.885	0.005	0.005	0.000	0.000	0.000	0.000
308	A	312	PHE	0	-0.016	-0.009	26.434	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.043	0.025	32.505	0.010	0.010	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.048	-0.030	35.296	0.007	0.007	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.854	-0.889	31.745	-0.087	-0.087	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.711	0.839	32.458	0.098	0.098	0.000	0.000	0.000	0.000

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