FMO DATABASE

FMODB ID: LN7K9

Calculation Name: 1XFK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XFK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KSQ2

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5045623.106922
FMO2-HF: Nuclear repulsion	4919912.771883
FMO2-HF: Total energy	-125710.335039
FMO2-MP2: Total energy	-126079.027393

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:10:THR)

Summations of interaction energy for fragment #1(A:10: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.
-7.169	-4.593	0.027	-0.897	-1.706	0.004

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	12	GLN	0	-0.010	-0.010	3.240	-2.554	-0.298	0.006	-0.800	-1.462	0.004
4	A	13	GLY	0	0.029	-0.011	5.167	-0.160	-0.143	-0.001	-0.003	-0.013	0.000
5	A	14	ARG	1	0.784	0.885	8.854	0.059	0.059	0.000	0.000	0.000	0.000
6	A	15	HIS	0	0.015	-0.007	8.407	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.743	-0.845	13.500	0.122	0.122	0.000	0.000	0.000	0.000
8	A	17	PRO	0	-0.007	-0.010	16.252	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.921	-0.958	18.367	0.077	0.077	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.898	-0.951	19.549	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	20	GLY	0	-0.056	-0.028	19.693	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.038	-0.046	17.054	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.026	-0.002	18.659	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.031	0.033	17.923	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	24	ARG	1	0.860	0.942	14.762	0.342	0.342	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.862	0.915	12.188	0.135	0.135	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.014	0.002	9.643	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	27	HIS	0	-0.050	-0.037	6.596	-0.255	-0.255	0.000	0.000	0.000	0.000
19	A	28	HIS	0	-0.028	0.013	7.626	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.052	-0.026	10.232	0.065	0.065	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.000	0.024	6.773	0.034	0.034	0.000	0.000	0.000	0.000
22	A	31	CYS	0	-0.014	-0.025	6.669	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	32	PRO	0	-0.057	-0.026	3.307	-0.247	0.056	0.022	-0.094	-0.231	0.000
24	A	33	ILE	0	-0.012	-0.001	6.548	0.310	0.310	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.031	0.023	10.048	0.025	0.025	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.006	0.001	12.827	0.053	0.053	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.011	0.007	15.381	0.054	0.054	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.907	-0.967	14.213	-0.594	-0.594	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.023	-0.006	14.914	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	39	ALA	0	-0.014	-0.007	16.882	0.025	0.025	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.112	-0.058	18.565	0.015	0.015	0.000	0.000	0.000	0.000
32	A	41	GLN	0	-0.019	0.007	14.446	0.021	0.021	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.925	-0.947	17.221	-0.325	-0.325	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.038	0.038	17.523	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.055	0.000	16.204	0.001	0.001	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.079	-0.025	15.635	0.060	0.060	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.011	0.008	13.823	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.012	-0.014	9.278	0.066	0.066	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.023	0.015	11.364	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.003	0.004	11.387	0.064	0.064	0.000	0.000	0.000	0.000
41	A	50	PHE	0	0.009	-0.012	12.232	0.048	0.048	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.873	-0.926	11.125	-0.529	-0.529	0.000	0.000	0.000	0.000
43	A	52	CYS	0	0.002	-0.009	15.232	0.056	0.056	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.759	-0.869	18.993	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.093	0.046	21.929	0.021	0.021	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.006	-0.003	24.368	0.016	0.016	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.018	0.006	23.507	0.012	0.012	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.949	-0.970	26.243	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.690	0.827	28.118	0.144	0.144	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.092	-0.042	29.628	0.015	0.015	0.000	0.000	0.000	0.000
51	A	60	LYS	1	0.890	0.944	31.430	0.069	0.069	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.017	0.027	28.854	0.006	0.006	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.804	0.883	27.076	0.056	0.056	0.000	0.000	0.000	0.000
54	A	63	THR	0	0.003	0.003	23.517	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.009	-0.011	20.655	0.020	0.020	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.003	0.019	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.846	0.932	17.190	0.063	0.063	0.000	0.000	0.000	0.000
58	A	67	HIS	0	0.000	-0.013	14.104	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.012	0.013	13.373	0.006	0.006	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.004	0.016	11.172	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.048	0.005	7.805	-0.300	-0.300	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.005	0.016	8.528	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	72	ILE	0	0.022	0.012	11.177	0.027	0.027	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.839	0.922	6.704	2.044	2.044	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.015	-0.016	6.954	-0.177	-0.177	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.052	-0.017	8.569	0.123	0.123	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.000	-0.005	10.524	0.066	0.066	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.031	0.021	7.716	0.041	0.041	0.000	0.000	0.000	0.000
69	A	78	ASN	0	0.027	0.012	9.641	0.100	0.100	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.030	0.019	12.245	0.119	0.119	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.026	0.018	14.505	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	81	TRP	0	0.018	-0.013	14.749	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	82	HIS	0	-0.005	-0.008	16.857	0.038	0.038	0.000	0.000	0.000	0.000
74	A	83	HIS	1	0.855	0.940	18.538	0.389	0.389	0.000	0.000	0.000	0.000
75	A	84	PRO	0	-0.072	-0.030	17.819	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	85	ILE	0	0.005	0.018	17.102	0.013	0.013	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.035	0.037	13.086	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.014	0.007	10.602	0.047	0.047	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.019	-0.041	10.213	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.820	-0.902	5.360	-3.433	-3.433	0.000	0.000	0.000	0.000
81	A	90	LEU	0	0.005	-0.008	8.488	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.015	0.020	7.850	0.114	0.114	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.042	-0.037	8.244	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	93	ILE	0	0.040	0.042	11.045	0.032	0.032	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.875	0.916	11.995	0.336	0.336	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.033	-0.010	15.701	0.030	0.030	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.946	-0.969	19.360	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.009	-0.003	21.300	0.010	0.010	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.804	-0.914	24.140	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.923	-0.944	23.915	-0.136	-0.136	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.047	-0.035	23.759	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.772	-0.885	24.242	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	102	GLN	0	-0.003	-0.003	24.338	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.070	0.042	20.156	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	104	GLN	0	-0.029	-0.040	20.550	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	105	GLN	0	0.029	0.027	22.403	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.905	-0.955	17.552	-0.413	-0.413	0.000	0.000	0.000	0.000
98	A	107	CYS	0	-0.038	-0.019	17.862	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.023	0.004	18.860	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	109	GLN	0	-0.064	-0.041	20.661	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.009	0.006	14.738	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.017	0.013	18.127	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	112	GLN	0	0.003	0.005	19.637	0.009	0.009	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.029	-0.021	19.478	0.008	0.008	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.016	0.003	17.285	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.005	0.003	19.174	0.009	0.009	0.000	0.000	0.000	0.000
107	A	116	PRO	0	-0.053	-0.001	22.083	0.018	0.018	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.014	-0.009	19.874	0.029	0.029	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.030	-0.001	18.014	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.861	0.934	20.020	0.396	0.396	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.023	0.000	16.720	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.014	0.004	15.387	0.065	0.065	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.002	-0.012	14.963	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.005	-0.015	11.409	0.061	0.061	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.022	-0.007	14.430	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.027	0.013	16.565	0.009	0.009	0.000	0.000	0.000	0.000
117	A	126	GLY	0	0.022	-0.019	18.639	0.002	0.002	0.000	0.000	0.000	0.000
118	A	127	HIS	1	0.812	0.886	21.837	0.183	0.183	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.764	-0.896	22.632	-0.203	-0.203	0.000	0.000	0.000	0.000
120	A	129	ILE	0	-0.037	-0.009	17.582	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.032	0.021	21.896	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	131	TRP	0	-0.059	-0.024	24.670	0.003	0.003	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.035	0.021	21.207	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	THR	0	0.014	-0.022	21.362	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	134	PHE	0	-0.011	0.002	22.684	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	GLN	0	-0.005	0.005	25.440	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.057	0.029	22.961	0.005	0.005	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.031	-0.015	23.981	0.002	0.002	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.009	-0.009	25.883	0.012	0.012	0.000	0.000	0.000	0.000
130	A	139	GLN	0	-0.007	-0.031	25.768	0.026	0.026	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.018	0.020	25.264	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.010	-0.007	27.308	0.008	0.008	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.015	-0.001	30.660	0.010	0.010	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.045	-0.021	28.928	0.011	0.011	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.041	-0.031	28.553	0.005	0.005	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.026	-0.003	31.696	0.006	0.006	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.033	-0.003	32.344	0.012	0.012	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.930	0.945	34.983	0.125	0.125	0.000	0.000	0.000	0.000
139	A	148	GLN	0	-0.007	-0.003	37.805	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.015	0.013	33.233	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.955	0.999	35.421	0.139	0.139	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.002	-0.008	30.179	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.041	0.011	32.284	0.010	0.010	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.066	-0.029	28.935	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.019	-0.014	29.392	0.016	0.016	0.000	0.000	0.000	0.000
146	A	155	ASN	0	0.030	-0.009	28.090	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	156	PHE	0	-0.043	-0.005	27.449	0.017	0.017	0.000	0.000	0.000	0.000
148	A	157	ASP	-1	-0.640	-0.839	27.823	-0.170	-0.170	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.015	0.013	30.017	0.011	0.011	0.000	0.000	0.000	0.000
150	A	159	HIS	0	-0.103	-0.060	30.798	0.025	0.025	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.024	0.007	32.269	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	161	ASP	-1	-0.794	-0.886	29.452	-0.154	-0.154	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.009	-0.005	32.457	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.904	0.939	34.034	0.101	0.101	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.046	-0.031	35.707	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.016	0.000	34.099	0.001	0.001	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.894	-0.938	35.957	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	167	SER	0	-0.026	-0.021	38.957	0.003	0.003	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.909	-0.937	42.261	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.064	-0.036	44.656	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	ALA	0	-0.039	-0.039	42.422	0.004	0.004	0.000	0.000	0.000	0.000
162	A	171	PRO	0	-0.003	0.010	39.869	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	172	VAL	0	-0.073	-0.020	36.985	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	ARG	1	0.935	0.954	31.392	0.098	0.098	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.004	0.004	30.030	0.001	0.001	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.011	-0.012	28.716	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.053	0.022	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.062	0.035	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.072	-0.031	30.658	0.008	0.008	0.000	0.000	0.000	0.000
170	A	179	PRO	0	0.007	0.031	27.599	0.003	0.003	0.000	0.000	0.000	0.000
171	A	180	PHE	0	0.080	0.020	27.526	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	ASN	0	-0.064	-0.019	32.041	0.005	0.005	0.000	0.000	0.000	0.000
173	A	182	GLN	0	0.034	0.014	30.031	0.004	0.004	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.004	0.011	28.407	0.002	0.002	0.000	0.000	0.000	0.000
175	A	184	HIS	0	0.004	0.013	32.575	0.002	0.002	0.000	0.000	0.000	0.000
176	A	185	HIS	0	-0.016	-0.023	36.139	0.008	0.008	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.002	0.005	32.543	0.003	0.003	0.000	0.000	0.000	0.000
178	A	187	CYS	0	-0.040	-0.021	34.419	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	GLN	0	0.019	0.008	36.777	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.080	-0.044	38.637	0.002	0.002	0.000	0.000	0.000	0.000
181	A	190	GLN	0	-0.046	-0.004	35.454	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	GLY	0	-0.044	-0.007	38.908	0.002	0.002	0.000	0.000	0.000	0.000
183	A	192	TRP	0	-0.044	-0.032	32.236	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	193	ASP	-1	-0.880	-0.935	38.852	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.055	-0.038	33.712	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	195	HIS	0	0.009	0.001	35.479	0.008	0.008	0.000	0.000	0.000	0.000
187	A	196	TYR	0	-0.026	-0.031	31.294	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.019	0.007	33.650	0.010	0.010	0.000	0.000	0.000	0.000
189	A	198	CYS	0	-0.026	0.007	32.847	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.060	-0.038	32.484	0.013	0.013	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.018	-0.008	32.430	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.010	0.034	34.422	0.004	0.004	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.056	0.032	35.835	0.009	0.009	0.000	0.000	0.000	0.000
194	A	203	ARG	1	0.836	0.902	37.577	0.070	0.070	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.065	-0.033	39.792	0.003	0.003	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.005	0.002	35.575	0.004	0.004	0.000	0.000	0.000	0.000
197	A	206	ASN	0	-0.020	-0.018	35.836	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	207	THR	0	0.003	-0.007	39.101	0.002	0.002	0.000	0.000	0.000	0.000
199	A	208	PRO	0	0.060	0.003	42.332	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.049	0.034	42.821	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.033	-0.016	37.204	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	211	PHE	0	0.006	0.014	40.616	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.917	-0.948	42.522	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.843	0.924	38.988	0.093	0.093	0.000	0.000	0.000	0.000
205	A	214	ALA	0	0.031	0.011	39.598	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.813	-0.889	40.862	-0.084	-0.084	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.870	0.941	44.078	0.082	0.082	0.000	0.000	0.000	0.000
208	A	217	LEU	0	-0.103	-0.061	38.751	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.015	0.026	41.274	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.038	-0.013	36.983	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	220	TRP	0	0.004	0.021	36.101	0.004	0.004	0.000	0.000	0.000	0.000
212	A	221	TYR	0	-0.032	-0.062	37.513	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	222	VAL	0	-0.023	0.005	37.294	0.007	0.007	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.795	-0.916	37.297	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	224	ASP	-1	-0.791	-0.886	36.086	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.839	0.890	37.540	0.064	0.064	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.054	-0.018	40.394	0.004	0.004	0.000	0.000	0.000	0.000
218	A	227	PHE	0	0.011	0.030	35.442	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	SER	0	-0.020	-0.020	39.194	0.006	0.006	0.000	0.000	0.000	0.000
220	A	229	PRO	0	0.027	-0.008	40.360	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.022	-0.017	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	SER	0	0.001	0.010	41.949	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.016	0.020	37.252	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.935	0.971	41.019	0.077	0.077	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.903	-0.950	43.466	-0.076	-0.076	0.000	0.000	0.000	0.000
226	A	235	HIS	0	0.035	-0.002	39.004	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	236	LEU	0	0.010	0.007	35.997	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	237	THR	0	-0.045	-0.025	39.156	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	238	GLN	0	-0.012	0.004	40.701	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	239	LEU	0	0.018	0.006	33.576	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	240	GLN	0	-0.059	-0.035	37.159	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	241	HIS	0	0.000	-0.008	38.840	0.002	0.002	0.000	0.000	0.000	0.000
233	A	242	PHE	0	0.026	0.037	33.551	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.009	-0.018	33.453	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	244	ASP	-1	-0.902	-0.969	36.224	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.982	-0.975	39.329	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	246	CYS	0	-0.094	-0.027	34.618	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.878	-0.951	34.845	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	248	TYR	0	-0.031	-0.023	29.641	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	249	LEU	0	0.006	0.005	28.826	0.012	0.012	0.000	0.000	0.000	0.000
241	A	250	TYR	0	-0.062	-0.068	23.467	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	251	LEU	0	-0.028	-0.005	23.933	0.019	0.019	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.045	-0.015	23.673	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.023	-0.004	22.518	0.025	0.025	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.745	-0.855	22.950	-0.206	-0.206	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.007	-0.032	19.649	0.014	0.014	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.906	-0.940	24.251	-0.122	-0.122	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.014	0.009	27.249	0.016	0.016	0.000	0.000	0.000	0.000
249	A	258	PHE	0	-0.059	-0.033	24.319	0.012	0.012	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.030	-0.019	28.959	0.007	0.007	0.000	0.000	0.000	0.000
251	A	260	ALA	0	0.044	0.017	29.170	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.048	-0.026	28.599	0.003	0.003	0.000	0.000	0.000	0.000
253	A	262	SER	0	-0.045	-0.027	26.938	0.006	0.006	0.000	0.000	0.000	0.000
254	A	263	ALA	0	0.004	0.009	24.282	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.024	0.005	24.274	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.051	0.018	22.045	0.009	0.009	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.056	0.046	22.010	-0.029	-0.029	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.027	0.028	24.351	0.027	0.027	0.000	0.000	0.000	0.000
259	A	268	ALA	0	0.037	0.011	26.639	0.016	0.016	0.000	0.000	0.000	0.000
260	A	269	PRO	0	-0.017	-0.005	27.953	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.059	0.042	29.662	0.008	0.008	0.000	0.000	0.000	0.000
262	A	271	ALA	0	-0.024	-0.015	32.049	0.006	0.006	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.879	0.949	35.199	0.073	0.073	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.050	0.030	32.623	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	VAL	0	-0.023	-0.014	32.124	0.009	0.009	0.000	0.000	0.000	0.000
266	A	275	SER	0	0.037	0.005	31.199	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	276	LEU	0	0.089	0.035	25.168	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.938	-0.979	29.212	-0.091	-0.091	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.063	-0.019	31.926	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	LEU	0	0.029	-0.004	29.385	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.002	0.016	29.500	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	281	PRO	0	0.012	0.014	30.548	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	282	TYR	0	0.005	-0.010	32.090	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.016	0.010	26.733	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.878	-0.943	28.759	-0.182	-0.182	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.818	0.921	30.110	0.138	0.138	0.000	0.000	0.000	0.000
277	A	286	ILE	0	0.016	-0.006	27.884	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.001	-0.006	24.193	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	288	HIS	0	-0.032	0.006	27.598	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	289	TYR	0	-0.070	-0.026	30.408	0.006	0.006	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.966	0.986	26.083	0.219	0.219	0.000	0.000	0.000	0.000
282	A	291	ASN	0	-0.042	-0.024	26.912	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.898	0.952	29.090	0.161	0.161	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.025	0.005	23.699	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.025	-0.003	24.922	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.014	-0.017	20.278	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	296	ALA	0	0.024	0.005	20.537	0.038	0.038	0.000	0.000	0.000	0.000
288	A	297	ASP	-1	-0.749	-0.813	18.916	-0.381	-0.381	0.000	0.000	0.000	0.000
289	A	298	ILE	0	-0.003	0.003	17.672	0.036	0.036	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.039	-0.030	18.570	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.806	-0.924	20.998	-0.154	-0.154	0.000	0.000	0.000	0.000
292	A	301	TYR	0	-0.068	-0.025	15.194	0.028	0.028	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.001	-0.031	18.794	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	303	PRO	0	0.008	-0.017	16.012	0.024	0.024	0.000	0.000	0.000	0.000
295	A	304	SER	0	-0.038	-0.010	18.788	0.040	0.040	0.000	0.000	0.000	0.000
296	A	305	PHE	0	-0.056	-0.026	21.772	0.020	0.020	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.702	-0.828	19.258	-0.076	-0.076	0.000	0.000	0.000	0.000
298	A	307	ILE	0	-0.045	-0.018	22.147	0.027	0.027	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.926	-0.963	20.704	0.101	0.101	0.000	0.000	0.000	0.000
300	A	309	GLN	0	-0.001	-0.010	14.398	0.008	0.008	0.000	0.000	0.000	0.000
301	A	310	HIS	0	0.007	-0.004	18.638	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	311	THR	0	0.012	-0.010	20.196	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	312	ALA	0	0.008	0.018	14.917	-0.042	-0.042	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.883	0.939	16.179	-0.076	-0.076	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.032	0.007	17.523	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.041	0.006	16.749	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.010	0.005	14.335	-0.052	-0.052	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.862	0.933	15.719	0.186	0.186	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.047	0.026	18.835	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	319	CYS	0	-0.021	0.007	13.619	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	320	TRP	0	-0.036	-0.030	15.818	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	321	ASP	-1	-0.844	-0.926	17.431	-0.267	-0.267	0.000	0.000	0.000	0.000
313	A	322	ILE	0	0.003	-0.003	19.400	0.014	0.014	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.030	0.010	16.312	0.003	0.003	0.000	0.000	0.000	0.000
315	A	324	ASN	0	-0.004	-0.007	18.316	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	325	ALA	0	0.038	0.038	20.813	0.018	0.018	0.000	0.000	0.000	0.000
317	A	326	MET	0	-0.024	-0.020	19.760	0.000	0.000	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.003	-0.007	18.905	0.006	0.006	0.000	0.000	0.000	0.000
319	A	328	GLU	-1	-0.933	-0.980	20.754	-0.242	-0.242	0.000	0.000	0.000	0.000
320	A	329	GLN	0	0.018	0.012	24.289	0.032	0.032	0.000	0.000	0.000	0.000
321	A	330	VAL	0	-0.029	-0.013	20.366	0.022	0.022	0.000	0.000	0.000	0.000
322	A	331	GLN	0	-0.001	-0.016	22.734	0.002	0.002	0.000	0.000	0.000	0.000
323	A	332	SER	0	-0.083	-0.018	25.085	0.025	0.025	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.066	-0.016	26.044	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)