FMO DATABASE

FMODB ID: MN9QZ

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	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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5051738.802884
FMO2-HF: Nuclear repulsion	4926026.798082
FMO2-HF: Total energy	-125712.004802
FMO2-MP2: Total energy	-126080.417321

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.
-8.355	-5.026	1.502	-1.947	-2.885	0.014

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 : 0.021 / q_NPA : 0.005

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	-0.041	-0.020	2.378	-6.045	-2.932	1.498	-1.890	-2.721	0.014
4	A	13	GLY	0	0.027	-0.002	5.328	-0.149	-0.123	-0.001	-0.003	-0.022	0.000
5	A	14	ARG	1	0.804	0.889	9.024	0.227	0.227	0.000	0.000	0.000	0.000
6	A	15	HIS	0	0.032	0.024	8.488	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.733	-0.828	13.509	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	17	PRO	0	0.010	0.002	16.291	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.918	-0.961	18.340	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.898	-0.938	19.850	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	20	GLY	0	-0.034	-0.026	19.121	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.040	-0.039	16.886	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.019	0.005	19.209	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.018	0.021	17.877	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	24	ARG	1	0.822	0.909	14.965	0.261	0.261	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.810	0.867	12.432	0.276	0.276	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.016	0.008	10.184	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	27	HIS	0	-0.030	-0.036	6.784	-0.197	-0.197	0.000	0.000	0.000	0.000
19	A	28	HIS	0	-0.037	-0.004	7.794	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.049	-0.024	10.336	0.103	0.103	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.005	0.016	7.284	0.071	0.071	0.000	0.000	0.000	0.000
22	A	31	CYS	0	-0.024	-0.021	6.965	-0.196	-0.196	0.000	0.000	0.000	0.000
23	A	32	PRO	0	-0.049	-0.032	3.573	-0.119	0.071	0.005	-0.054	-0.142	0.000
24	A	33	ILE	0	-0.035	0.001	6.877	0.194	0.194	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.004	0.010	10.362	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.023	-0.016	13.281	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.008	0.015	16.123	0.008	0.008	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.825	-0.939	13.953	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.002	0.017	14.981	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	39	ALA	0	-0.016	0.000	16.778	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.125	-0.068	18.902	0.021	0.021	0.000	0.000	0.000	0.000
32	A	41	GLN	0	-0.040	-0.014	14.841	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.900	-0.943	17.876	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.030	0.034	18.062	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.030	-0.015	16.891	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.065	-0.018	15.955	0.032	0.032	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.021	0.013	14.585	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.025	-0.020	9.946	0.005	0.005	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.026	0.018	11.593	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.009	0.008	11.419	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	50	PHE	0	0.019	-0.006	12.320	0.074	0.074	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.823	-0.898	10.669	-0.514	-0.514	0.000	0.000	0.000	0.000
43	A	52	CYS	0	-0.048	-0.040	15.095	0.059	0.059	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.726	-0.863	18.926	-0.183	-0.183	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.078	0.047	21.885	0.013	0.013	0.000	0.000	0.000	0.000
46	A	55	GLY	0	-0.012	-0.011	24.542	0.013	0.013	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.025	0.021	23.733	0.009	0.009	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.866	-0.904	25.954	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.633	0.772	28.183	0.099	0.099	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.051	-0.023	29.540	0.016	0.016	0.000	0.000	0.000	0.000
51	A	60	LYS	1	0.886	0.948	31.143	0.067	0.067	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.025	0.024	28.913	0.004	0.004	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.783	0.887	26.988	0.120	0.120	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.019	-0.035	23.439	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.040	-0.018	20.544	0.011	0.011	0.000	0.000	0.000	0.000
56	A	65	ALA	0	0.029	0.017	18.594	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.820	0.910	17.373	0.106	0.106	0.000	0.000	0.000	0.000
58	A	67	HIS	0	0.007	-0.006	14.079	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.006	0.005	13.174	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	69	PRO	0	-0.007	0.001	11.405	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.033	0.008	7.897	-0.221	-0.221	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.011	0.010	8.528	-0.231	-0.231	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.005	0.000	11.087	0.000	0.000	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.830	0.911	7.012	1.361	1.361	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.009	-0.015	6.375	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.042	-0.013	8.584	0.167	0.167	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.003	-0.008	11.164	0.085	0.085	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.002	0.004	7.998	0.100	0.100	0.000	0.000	0.000	0.000
69	A	78	ASN	0	0.024	0.004	9.911	0.206	0.206	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.020	0.017	12.467	0.124	0.124	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.033	0.020	14.794	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	81	TRP	0	0.018	0.003	15.356	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	82	HIS	0	0.025	0.019	17.448	0.026	0.026	0.000	0.000	0.000	0.000
74	A	83	HIS	1	0.844	0.911	19.161	0.301	0.301	0.000	0.000	0.000	0.000
75	A	84	PRO	0	-0.037	-0.011	18.553	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.019	0.008	17.721	0.003	0.003	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.041	0.035	13.387	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.007	-0.012	11.554	0.037	0.037	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.004	-0.025	10.528	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.807	-0.885	6.484	-1.786	-1.786	0.000	0.000	0.000	0.000
81	A	90	LEU	0	0.021	-0.003	9.178	0.096	0.096	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.010	0.015	8.163	0.140	0.140	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.067	-0.053	8.232	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	93	ILE	0	0.033	0.034	11.017	0.074	0.074	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.852	0.910	11.554	0.205	0.205	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.027	-0.006	15.688	0.035	0.035	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.937	-0.965	18.960	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	97	GLY	0	-0.005	-0.017	21.328	0.004	0.004	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.750	-0.855	24.391	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.890	-0.930	23.747	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.054	-0.036	23.560	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.757	-0.862	24.205	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	102	GLN	0	0.000	0.011	24.202	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.064	0.031	19.892	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	104	GLN	0	-0.043	-0.052	20.532	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	105	GLN	0	0.022	0.014	22.654	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.898	-0.950	17.171	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	107	CYS	0	-0.041	-0.023	18.195	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.027	0.010	19.201	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	109	GLN	0	-0.030	-0.021	21.426	0.002	0.002	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.016	0.008	15.092	0.004	0.004	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.019	0.006	18.516	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	112	GLN	0	-0.001	0.000	20.116	0.002	0.002	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.058	-0.040	19.979	0.018	0.018	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.018	0.003	17.687	0.001	0.001	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.019	-0.012	19.483	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	116	PRO	0	0.001	0.018	22.326	0.003	0.003	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.025	-0.008	19.864	0.009	0.009	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.016	0.005	18.288	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.834	0.922	20.250	0.223	0.223	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.028	0.011	17.815	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.019	-0.001	15.833	0.030	0.030	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.005	-0.002	15.403	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	123	LEU	0	0.004	-0.005	11.749	0.026	0.026	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.049	-0.001	14.667	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.007	0.013	16.905	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.010	-0.021	18.651	0.005	0.005	0.000	0.000	0.000	0.000
118	A	127	HIS	1	0.830	0.896	22.092	0.163	0.163	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.755	-0.877	22.767	-0.162	-0.162	0.000	0.000	0.000	0.000
120	A	129	ILE	0	-0.013	0.012	18.205	0.010	0.010	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.041	0.027	22.085	0.000	0.000	0.000	0.000	0.000	0.000
122	A	131	TRP	0	-0.040	-0.012	24.944	0.008	0.008	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.029	0.022	21.634	0.008	0.008	0.000	0.000	0.000	0.000
124	A	133	THR	0	-0.010	-0.037	21.764	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	134	PHE	0	0.003	0.004	23.096	0.006	0.006	0.000	0.000	0.000	0.000
126	A	135	GLN	0	0.026	0.008	25.689	0.006	0.006	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.043	0.015	23.346	0.008	0.008	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.038	-0.009	24.379	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.005	-0.001	26.307	0.009	0.009	0.000	0.000	0.000	0.000
130	A	139	GLN	0	0.000	-0.018	26.145	0.010	0.010	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.031	0.019	25.475	0.007	0.007	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.015	-0.001	27.546	0.006	0.006	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.016	-0.003	30.937	0.007	0.007	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.045	-0.021	28.926	0.007	0.007	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.046	-0.035	29.009	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.036	-0.009	31.960	0.003	0.003	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.027	-0.012	32.986	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.925	0.943	35.343	0.059	0.059	0.000	0.000	0.000	0.000
139	A	148	GLN	0	-0.026	-0.011	37.955	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.002	0.024	33.324	0.001	0.001	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.844	0.895	35.619	0.084	0.084	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.024	-0.016	30.364	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.059	0.019	33.158	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.063	-0.024	29.355	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.022	-0.018	29.770	0.009	0.009	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.018	-0.035	28.439	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	156	PHE	0	-0.026	-0.015	27.648	0.012	0.012	0.000	0.000	0.000	0.000
148	A	157	ASP	-1	-0.714	-0.857	27.895	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.007	0.014	30.163	0.010	0.010	0.000	0.000	0.000	0.000
150	A	159	HIS	0	-0.116	-0.060	30.996	0.021	0.021	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.063	0.008	33.086	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	161	ASP	-1	-0.830	-0.908	29.369	-0.133	-0.133	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.020	-0.003	32.599	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.897	0.932	33.980	0.095	0.095	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.045	-0.012	36.160	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.023	0.002	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.856	-0.927	35.730	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	167	SER	0	-0.056	-0.048	38.854	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.911	-0.944	42.363	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.053	-0.022	44.940	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	ALA	0	-0.038	-0.032	42.162	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	PRO	0	0.003	0.022	39.774	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	VAL	0	-0.085	-0.032	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	173	ARG	1	0.887	0.922	30.722	0.071	0.071	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.002	0.007	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.023	-0.004	28.844	0.002	0.002	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.008	-0.001	26.119	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.039	0.024	27.688	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.076	-0.047	30.730	0.006	0.006	0.000	0.000	0.000	0.000
170	A	179	PRO	0	0.016	0.025	27.488	0.006	0.006	0.000	0.000	0.000	0.000
171	A	180	PHE	0	0.060	0.025	28.041	0.004	0.004	0.000	0.000	0.000	0.000
172	A	181	ASN	0	-0.016	-0.023	32.475	0.007	0.007	0.000	0.000	0.000	0.000
173	A	182	GLN	0	0.021	0.031	29.601	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.008	0.006	28.749	0.004	0.004	0.000	0.000	0.000	0.000
175	A	184	HIS	0	-0.007	0.005	32.935	0.003	0.003	0.000	0.000	0.000	0.000
176	A	185	HIS	0	-0.032	-0.025	36.596	0.007	0.007	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.021	0.008	32.606	0.004	0.004	0.000	0.000	0.000	0.000
178	A	187	CYS	0	-0.038	-0.018	34.869	0.001	0.001	0.000	0.000	0.000	0.000
179	A	188	GLN	0	-0.003	0.002	37.263	0.003	0.003	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.053	-0.031	38.442	0.002	0.002	0.000	0.000	0.000	0.000
181	A	190	GLN	0	-0.057	-0.022	35.821	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	GLY	0	-0.020	0.009	39.296	0.001	0.001	0.000	0.000	0.000	0.000
183	A	192	TRP	0	-0.045	-0.031	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	193	ASP	-1	-0.848	-0.927	38.863	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.031	-0.024	34.313	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	195	HIS	0	-0.005	-0.006	36.214	0.003	0.003	0.000	0.000	0.000	0.000
187	A	196	TYR	0	-0.024	-0.010	31.662	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.000	-0.006	33.977	0.007	0.007	0.000	0.000	0.000	0.000
189	A	198	CYS	0	-0.055	-0.004	33.095	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.027	-0.018	32.433	0.009	0.009	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.048	0.007	32.407	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.010	0.023	34.467	0.002	0.002	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.007	-0.026	35.729	0.008	0.008	0.000	0.000	0.000	0.000
194	A	203	ARG	1	0.831	0.905	37.524	0.070	0.070	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.054	-0.027	39.811	0.003	0.003	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.011	0.003	35.822	0.002	0.002	0.000	0.000	0.000	0.000
197	A	206	ASN	0	-0.028	-0.040	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	207	THR	0	0.023	0.005	39.235	0.002	0.002	0.000	0.000	0.000	0.000
199	A	208	PRO	0	0.022	0.005	42.388	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.052	0.032	43.234	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.058	-0.022	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	PHE	0	0.006	0.009	40.702	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.890	-0.952	42.725	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.860	0.936	39.537	0.070	0.070	0.000	0.000	0.000	0.000
205	A	214	ALA	0	0.048	0.020	39.694	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.825	-0.894	41.010	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.865	0.932	44.600	0.058	0.058	0.000	0.000	0.000	0.000
208	A	217	LEU	0	-0.063	-0.032	39.466	0.002	0.002	0.000	0.000	0.000	0.000
209	A	218	GLY	0	-0.009	0.012	41.690	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.032	-0.004	37.137	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	220	TRP	0	0.021	0.019	36.321	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	TYR	0	-0.042	-0.070	37.781	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	222	VAL	0	-0.034	-0.003	37.589	0.005	0.005	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.714	-0.840	37.405	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	224	ASP	-1	-0.761	-0.860	36.199	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.780	0.863	37.573	0.068	0.068	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.044	-0.016	40.563	0.003	0.003	0.000	0.000	0.000	0.000
218	A	227	PHE	0	0.019	0.026	35.414	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	SER	0	0.001	0.001	39.234	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	PRO	0	0.053	0.007	40.533	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.026	-0.017	42.125	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.010	0.003	42.832	0.002	0.002	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.004	0.017	37.694	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.867	0.917	41.020	0.067	0.067	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.855	-0.906	43.425	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	235	HIS	0	0.015	-0.002	39.216	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	236	LEU	0	0.009	0.000	36.207	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	237	THR	0	-0.040	-0.021	39.519	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	GLN	0	-0.002	0.001	40.907	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	0.008	0.015	33.684	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	GLN	0	-0.047	-0.028	37.279	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	241	HIS	0	-0.020	-0.030	39.098	0.002	0.002	0.000	0.000	0.000	0.000
233	A	242	PHE	0	-0.015	0.010	33.952	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ILE	0	0.037	0.007	33.683	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	244	ASP	-1	-0.842	-0.908	36.474	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.923	-0.946	39.709	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	246	CYS	0	-0.079	-0.015	35.583	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.827	-0.882	35.751	-0.092	-0.092	0.000	0.000	0.000	0.000
239	A	248	TYR	0	-0.023	-0.019	30.361	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	249	LEU	0	-0.016	-0.011	29.467	0.005	0.005	0.000	0.000	0.000	0.000
241	A	250	TYR	0	-0.077	-0.064	23.991	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	LEU	0	-0.016	0.014	24.559	0.011	0.011	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.059	-0.047	23.940	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.010	-0.008	23.020	0.017	0.017	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.781	-0.897	23.047	-0.214	-0.214	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.019	-0.028	19.858	0.004	0.004	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.831	-0.924	24.485	-0.132	-0.132	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.003	0.021	27.476	0.014	0.014	0.000	0.000	0.000	0.000
249	A	258	PHE	0	-0.028	-0.011	24.586	0.010	0.010	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.011	-0.007	29.239	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	ALA	0	0.042	0.014	29.430	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.047	-0.027	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	262	SER	0	-0.066	-0.035	27.321	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	ALA	0	0.011	0.006	24.571	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.006	0.015	24.410	0.005	0.005	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.041	0.016	22.048	0.009	0.009	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.031	0.018	22.024	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.028	0.031	24.333	0.022	0.022	0.000	0.000	0.000	0.000
259	A	268	ALA	0	0.006	-0.004	26.366	0.013	0.013	0.000	0.000	0.000	0.000
260	A	269	PRO	0	-0.016	0.000	27.525	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.064	0.049	29.621	0.011	0.011	0.000	0.000	0.000	0.000
262	A	271	ALA	0	-0.034	-0.028	32.383	0.001	0.001	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.819	0.911	35.153	0.093	0.093	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.087	0.051	32.802	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	274	VAL	0	-0.039	-0.025	32.422	0.010	0.010	0.000	0.000	0.000	0.000
266	A	275	SER	0	0.042	0.016	31.462	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	276	LEU	0	0.083	0.024	25.559	0.001	0.001	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.954	-0.975	29.379	-0.118	-0.118	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.051	-0.027	32.140	0.003	0.003	0.000	0.000	0.000	0.000
270	A	279	LEU	0	0.030	0.008	29.812	0.004	0.004	0.000	0.000	0.000	0.000
271	A	280	ALA	0	-0.007	0.013	29.689	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	281	PRO	0	0.035	0.015	30.703	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	282	TYR	0	-0.007	-0.014	32.413	0.006	0.006	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.032	0.014	27.215	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.879	-0.939	29.069	-0.166	-0.166	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.766	0.875	30.507	0.115	0.115	0.000	0.000	0.000	0.000
277	A	286	ILE	0	0.029	0.011	28.107	0.004	0.004	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.004	-0.005	24.433	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	288	HIS	0	-0.036	-0.011	27.952	0.003	0.003	0.000	0.000	0.000	0.000
280	A	289	TYR	0	-0.044	-0.009	30.925	0.006	0.006	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.896	0.937	26.438	0.173	0.173	0.000	0.000	0.000	0.000
282	A	291	ASN	0	0.006	0.003	27.344	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.821	0.906	29.999	0.113	0.113	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.031	-0.007	24.484	0.001	0.001	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.013	0.006	25.267	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.008	-0.012	20.827	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	296	ALA	0	0.020	0.001	20.995	0.019	0.019	0.000	0.000	0.000	0.000
288	A	297	ASP	-1	-0.754	-0.814	19.419	-0.266	-0.266	0.000	0.000	0.000	0.000
289	A	298	ILE	0	0.015	0.005	17.903	0.015	0.015	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.015	-0.003	18.968	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.744	-0.896	21.275	-0.167	-0.167	0.000	0.000	0.000	0.000
292	A	301	TYR	0	-0.048	-0.030	15.353	0.002	0.002	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.039	-0.058	19.285	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	303	PRO	0	0.014	0.001	16.005	0.021	0.021	0.000	0.000	0.000	0.000
295	A	304	SER	0	-0.031	-0.010	18.654	0.015	0.015	0.000	0.000	0.000	0.000
296	A	305	PHE	0	-0.039	-0.025	21.586	0.025	0.025	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.687	-0.801	19.160	-0.243	-0.243	0.000	0.000	0.000	0.000
298	A	307	ILE	0	-0.040	-0.020	21.932	0.021	0.021	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.837	-0.905	20.522	-0.142	-0.142	0.000	0.000	0.000	0.000
300	A	309	GLN	0	-0.013	-0.005	15.160	0.018	0.018	0.000	0.000	0.000	0.000
301	A	310	HIS	0	0.038	0.020	18.395	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	311	THR	0	-0.002	-0.020	20.574	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	312	ALA	0	0.027	0.018	15.017	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.759	0.860	16.464	0.150	0.150	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.024	0.004	18.019	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.028	0.010	16.907	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.015	0.009	14.466	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.799	0.865	15.897	0.247	0.247	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.033	0.014	19.145	0.006	0.006	0.000	0.000	0.000	0.000
310	A	319	CYS	0	0.004	0.007	15.177	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	320	TRP	0	-0.037	-0.019	16.091	0.014	0.014	0.000	0.000	0.000	0.000
312	A	321	ASP	-1	-0.800	-0.859	17.785	-0.253	-0.253	0.000	0.000	0.000	0.000
313	A	322	ILE	0	0.022	0.007	19.700	0.019	0.019	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.033	0.017	16.619	0.014	0.014	0.000	0.000	0.000	0.000
315	A	324	ASN	0	-0.022	-0.020	18.631	0.034	0.034	0.000	0.000	0.000	0.000
316	A	325	ALA	0	0.016	0.024	21.080	0.020	0.020	0.000	0.000	0.000	0.000
317	A	326	MET	0	-0.009	-0.006	20.244	0.008	0.008	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.018	0.003	19.039	0.014	0.014	0.000	0.000	0.000	0.000
319	A	328	GLU	-1	-0.902	-0.945	20.960	-0.175	-0.175	0.000	0.000	0.000	0.000
320	A	329	GLN	0	-0.013	-0.006	24.494	0.022	0.022	0.000	0.000	0.000	0.000
321	A	330	VAL	0	-0.010	-0.003	20.636	0.017	0.017	0.000	0.000	0.000	0.000
322	A	331	GLN	0	-0.002	-0.013	23.134	0.000	0.000	0.000	0.000	0.000	0.000
323	A	332	SER	0	-0.086	-0.028	25.436	0.015	0.015	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.038	0.004	26.930	0.016	0.016	0.000	0.000	0.000	0.000

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