FMO DATABASE

FMODB ID: 6GY8Z

Calculation Name: 2IHR-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IHR

Chain ID: 1

ChEMBL ID:

UniProt ID: Q5SM01

Base Structure: X-ray

Registration Date: 2023-09-27

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5132388.315674
FMO2-HF: Nuclear repulsion	4994013.780264
FMO2-HF: Total energy	-138374.53541
FMO2-MP2: Total energy	-138782.429543

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(1:1:LEU)

Summations of interaction energy for fragment #1(1:1:LEU)

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.
-11.373	-8.884	8.225	-2.932	-7.783	0.015

Interaction energy analysis for fragmet #1(1:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.008

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	1	3	GLN	0	0.086	0.037	2.852	-4.692	-1.493	0.316	-1.134	-2.382	0.004
4	1	4	ARG	1	0.883	0.943	1.911	-5.626	-6.618	7.909	-1.775	-5.142	0.011
5	1	5	LEU	0	0.036	0.039	3.905	-0.512	-0.230	0.000	-0.023	-0.259	0.000
6	1	6	GLU	-1	-0.847	-0.950	6.023	0.503	0.503	0.000	0.000	0.000	0.000
7	1	7	GLY	0	-0.047	-0.035	6.733	0.115	0.115	0.000	0.000	0.000	0.000
8	1	8	LEU	0	-0.070	-0.034	7.515	0.056	0.056	0.000	0.000	0.000	0.000
9	1	9	GLY	0	0.038	0.031	9.326	-0.077	-0.077	0.000	0.000	0.000	0.000
10	1	10	GLY	0	-0.042	-0.038	11.069	0.039	0.039	0.000	0.000	0.000	0.000
11	1	11	ILE	0	0.042	0.033	11.555	-0.033	-0.033	0.000	0.000	0.000	0.000
12	1	12	PHE	0	0.002	-0.025	13.890	0.015	0.015	0.000	0.000	0.000	0.000
13	1	13	ASP	-1	-0.967	-0.984	16.721	0.061	0.061	0.000	0.000	0.000	0.000
14	1	14	ILE	0	0.062	0.030	16.577	-0.010	-0.010	0.000	0.000	0.000	0.000
15	1	15	PRO	0	-0.081	-0.028	17.475	-0.013	-0.013	0.000	0.000	0.000	0.000
16	1	16	GLN	0	0.009	0.003	20.382	-0.012	-0.012	0.000	0.000	0.000	0.000
17	1	17	LYS	1	0.934	0.961	22.345	-0.019	-0.019	0.000	0.000	0.000	0.000
18	1	18	GLU	-1	-0.808	-0.893	22.521	0.055	0.055	0.000	0.000	0.000	0.000
19	1	19	THR	0	-0.112	-0.034	24.651	-0.010	-0.010	0.000	0.000	0.000	0.000
20	1	20	ARG	1	0.897	0.958	24.655	-0.059	-0.059	0.000	0.000	0.000	0.000
21	1	21	LEU	0	-0.016	0.001	25.267	-0.003	-0.003	0.000	0.000	0.000	0.000
22	1	22	LYS	1	0.990	0.981	28.763	-0.042	-0.042	0.000	0.000	0.000	0.000
23	1	23	GLU	-1	-0.992	-1.000	31.617	0.026	0.026	0.000	0.000	0.000	0.000
24	1	24	LEU	0	0.054	0.026	32.703	0.000	0.000	0.000	0.000	0.000	0.000
25	1	25	GLH	0	0.014	0.007	32.723	-0.002	-0.002	0.000	0.000	0.000	0.000
26	1	26	ARG	1	0.829	0.933	32.663	-0.034	-0.034	0.000	0.000	0.000	0.000
27	1	27	ARG	1	0.926	0.977	37.730	-0.017	-0.017	0.000	0.000	0.000	0.000
28	1	28	LEU	0	0.054	0.007	40.393	-0.002	-0.002	0.000	0.000	0.000	0.000
29	1	29	GLU	-1	-0.987	-0.994	42.978	0.004	0.004	0.000	0.000	0.000	0.000
30	1	30	ASP	-1	-0.842	-0.926	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
31	1	31	PRO	0	-0.009	-0.015	39.568	-0.002	-0.002	0.000	0.000	0.000	0.000
32	1	32	SER	0	-0.015	-0.008	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
33	1	33	LEU	0	-0.051	-0.028	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
34	1	34	TRP	0	0.055	0.003	38.259	-0.001	-0.001	0.000	0.000	0.000	0.000
35	1	35	ASN	0	-0.015	-0.007	35.700	-0.003	-0.003	0.000	0.000	0.000	0.000
36	1	36	ASP	-1	-0.975	-0.967	33.100	-0.012	-0.012	0.000	0.000	0.000	0.000
37	1	37	PRO	0	0.021	0.033	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
38	1	38	GLU	-1	-0.897	-0.931	33.934	-0.022	-0.022	0.000	0.000	0.000	0.000
39	1	39	ALA	0	-0.104	-0.051	29.018	-0.006	-0.006	0.000	0.000	0.000	0.000
40	1	40	ALA	0	0.066	0.010	28.858	0.000	0.000	0.000	0.000	0.000	0.000
41	1	41	ARG	1	1.000	0.988	29.223	0.033	0.033	0.000	0.000	0.000	0.000
42	1	42	LYS	1	0.962	0.974	24.914	0.081	0.081	0.000	0.000	0.000	0.000
43	1	43	VAL	0	0.049	0.045	24.351	-0.007	-0.007	0.000	0.000	0.000	0.000
44	1	44	SER	0	-0.011	0.000	24.133	0.008	0.008	0.000	0.000	0.000	0.000
45	1	45	GLN	0	-0.020	-0.025	22.519	0.012	0.012	0.000	0.000	0.000	0.000
46	1	46	GLU	-1	-0.904	-0.954	18.748	-0.057	-0.057	0.000	0.000	0.000	0.000
47	1	47	ALA	0	0.004	-0.024	20.570	0.015	0.015	0.000	0.000	0.000	0.000
48	1	48	ALA	0	-0.078	-0.036	22.657	0.013	0.013	0.000	0.000	0.000	0.000
49	1	49	ARG	1	0.940	0.951	16.091	0.047	0.047	0.000	0.000	0.000	0.000
50	1	50	LEU	0	0.047	0.011	15.281	-0.004	-0.004	0.000	0.000	0.000	0.000
51	1	51	ARG	1	0.981	1.021	17.137	-0.040	-0.040	0.000	0.000	0.000	0.000
52	1	52	ARG	1	0.905	0.957	18.757	0.019	0.019	0.000	0.000	0.000	0.000
53	1	53	THR	0	0.008	0.008	12.565	-0.045	-0.045	0.000	0.000	0.000	0.000
54	1	54	VAL	0	0.013	-0.019	14.064	0.040	0.040	0.000	0.000	0.000	0.000
55	1	55	ASP	-1	-1.019	-1.013	15.939	0.137	0.137	0.000	0.000	0.000	0.000
56	1	56	THR	0	0.024	0.022	13.714	-0.027	-0.027	0.000	0.000	0.000	0.000
57	1	57	PHE	0	0.042	0.032	11.661	-0.024	-0.024	0.000	0.000	0.000	0.000
58	1	58	ARG	1	0.961	0.995	13.455	-0.162	-0.162	0.000	0.000	0.000	0.000
59	1	59	SER	0	-0.004	-0.002	16.555	-0.003	-0.003	0.000	0.000	0.000	0.000
60	1	60	LEU	0	0.000	0.008	10.879	-0.015	-0.015	0.000	0.000	0.000	0.000
61	1	61	GLU	-1	-0.960	-1.000	11.046	0.896	0.896	0.000	0.000	0.000	0.000
62	1	62	SER	0	-0.025	0.000	14.261	-0.020	-0.020	0.000	0.000	0.000	0.000
63	1	63	ASP	-1	-0.845	-0.945	14.196	0.114	0.114	0.000	0.000	0.000	0.000
64	1	64	LEU	0	-0.134	-0.042	13.001	0.006	0.006	0.000	0.000	0.000	0.000
65	1	65	GLN	0	-0.087	-0.068	14.526	0.026	0.026	0.000	0.000	0.000	0.000
66	1	66	GLY	0	0.062	0.066	17.937	-0.018	-0.018	0.000	0.000	0.000	0.000
67	1	67	LEU	0	-0.024	-0.013	17.943	-0.023	-0.023	0.000	0.000	0.000	0.000
68	1	68	LEU	0	-0.021	-0.008	20.668	-0.010	-0.010	0.000	0.000	0.000	0.000
69	1	69	GLU	-1	-0.832	-0.920	22.235	0.096	0.096	0.000	0.000	0.000	0.000
70	1	70	LEU	0	0.017	-0.010	23.656	-0.008	-0.008	0.000	0.000	0.000	0.000
71	1	71	MET	0	-0.079	-0.025	21.193	-0.018	-0.018	0.000	0.000	0.000	0.000
72	1	72	GLU	-1	-0.977	-0.985	24.530	0.080	0.080	0.000	0.000	0.000	0.000
73	1	73	GLH	0	-0.186	-0.148	27.553	-0.005	-0.005	0.000	0.000	0.000	0.000
74	1	74	LEU	0	0.043	0.009	26.623	-0.001	-0.001	0.000	0.000	0.000	0.000
75	1	75	PRO	0	-0.037	-0.021	29.094	-0.002	-0.002	0.000	0.000	0.000	0.000
76	1	76	ALA	0	0.084	0.075	28.001	0.007	0.007	0.000	0.000	0.000	0.000
77	1	77	GLU	-1	-0.994	-0.990	29.739	0.020	0.020	0.000	0.000	0.000	0.000
78	1	78	GLU	-1	-0.876	-0.943	28.556	0.062	0.062	0.000	0.000	0.000	0.000
79	1	79	ARG	1	0.890	0.957	25.292	-0.074	-0.074	0.000	0.000	0.000	0.000
80	1	80	GLU	-1	-0.930	-0.955	24.933	0.005	0.005	0.000	0.000	0.000	0.000
81	1	81	ALA	0	-0.038	-0.019	26.881	-0.009	-0.009	0.000	0.000	0.000	0.000
82	1	82	LEU	0	0.042	0.020	22.620	0.002	0.002	0.000	0.000	0.000	0.000
83	1	83	LYS	1	0.942	0.991	20.753	0.031	0.031	0.000	0.000	0.000	0.000
84	1	84	PRO	0	-0.084	-0.045	21.408	-0.015	-0.015	0.000	0.000	0.000	0.000
85	1	85	GLU	-1	-0.891	-0.960	21.620	0.041	0.041	0.000	0.000	0.000	0.000
86	1	86	LEU	0	0.001	0.008	15.372	0.008	0.008	0.000	0.000	0.000	0.000
87	1	87	GLU	-1	-0.884	-0.948	16.946	-0.093	-0.093	0.000	0.000	0.000	0.000
88	1	88	GLU	-1	-0.982	-0.980	18.789	-0.085	-0.085	0.000	0.000	0.000	0.000
89	1	89	ALA	0	0.007	-0.014	15.459	-0.011	-0.011	0.000	0.000	0.000	0.000
90	1	90	ALA	0	0.001	0.006	13.365	-0.029	-0.029	0.000	0.000	0.000	0.000
91	1	91	LYS	1	0.923	0.944	13.409	0.056	0.056	0.000	0.000	0.000	0.000
92	1	92	LYS	1	0.934	0.978	15.518	0.045	0.045	0.000	0.000	0.000	0.000
93	1	93	LEU	0	-0.036	-0.007	7.621	-0.011	-0.011	0.000	0.000	0.000	0.000
94	1	94	ASP	-1	-0.884	-0.941	10.579	-0.784	-0.784	0.000	0.000	0.000	0.000
95	1	95	GLU	-1	-0.932	-0.953	11.539	-0.356	-0.356	0.000	0.000	0.000	0.000
96	1	96	LEU	0	0.007	0.005	10.535	-0.022	-0.022	0.000	0.000	0.000	0.000
97	1	97	TYR	0	-0.004	-0.012	5.610	-0.140	-0.140	0.000	0.000	0.000	0.000
98	1	98	HIS	1	0.908	0.934	9.518	0.743	0.743	0.000	0.000	0.000	0.000
99	1	99	GLN	0	-0.037	-0.016	12.111	0.069	0.069	0.000	0.000	0.000	0.000
100	1	100	THR	0	-0.139	-0.037	9.948	0.024	0.024	0.000	0.000	0.000	0.000
101	1	101	LEU	0	-0.036	-0.019	8.899	0.055	0.055	0.000	0.000	0.000	0.000
102	1	102	LEU	0	0.003	-0.007	12.394	0.043	0.043	0.000	0.000	0.000	0.000
103	1	103	ASN	0	0.002	0.006	15.545	0.007	0.007	0.000	0.000	0.000	0.000
104	1	104	PHE	0	0.005	0.023	16.318	0.008	0.008	0.000	0.000	0.000	0.000
105	1	105	PRO	0	-0.105	-0.056	19.141	0.017	0.017	0.000	0.000	0.000	0.000
106	1	106	HIS	0	0.114	0.025	22.065	-0.018	-0.018	0.000	0.000	0.000	0.000
107	1	107	ALA	0	-0.049	0.011	19.893	0.003	0.003	0.000	0.000	0.000	0.000
108	1	108	GLU	-1	-0.887	-0.938	21.907	-0.118	-0.118	0.000	0.000	0.000	0.000
109	1	109	LYS	1	0.829	0.933	23.977	0.091	0.091	0.000	0.000	0.000	0.000
110	1	110	ASN	0	0.071	0.037	26.230	-0.020	-0.020	0.000	0.000	0.000	0.000
111	1	111	ALA	0	0.000	-0.002	26.511	0.001	0.001	0.000	0.000	0.000	0.000
112	1	112	ILE	0	0.012	0.025	28.462	0.006	0.006	0.000	0.000	0.000	0.000
113	1	113	LEU	0	0.016	0.008	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
114	1	114	THR	0	-0.062	-0.044	29.900	0.010	0.010	0.000	0.000	0.000	0.000
115	1	115	ILE	0	-0.005	0.002	30.552	-0.006	-0.006	0.000	0.000	0.000	0.000
116	1	116	GLN	0	-0.004	-0.004	32.878	0.011	0.011	0.000	0.000	0.000	0.000
117	1	117	PRO	0	0.034	0.022	34.095	-0.006	-0.006	0.000	0.000	0.000	0.000
118	1	118	GLY	0	0.013	0.011	34.672	0.002	0.002	0.000	0.000	0.000	0.000
119	1	119	ALA	0	-0.034	-0.024	35.543	0.004	0.004	0.000	0.000	0.000	0.000
120	1	120	GLY	0	0.057	0.001	36.349	-0.005	-0.005	0.000	0.000	0.000	0.000
121	1	121	GLY	0	-0.026	0.001	38.680	0.001	0.001	0.000	0.000	0.000	0.000
122	1	122	THR	0	0.090	0.032	40.798	-0.002	-0.002	0.000	0.000	0.000	0.000
123	1	123	GLU	-1	-0.810	-0.893	36.870	-0.096	-0.096	0.000	0.000	0.000	0.000
124	1	124	ALA	0	-0.048	-0.028	36.259	-0.006	-0.006	0.000	0.000	0.000	0.000
125	1	125	CYS	0	0.023	0.035	36.482	-0.004	-0.004	0.000	0.000	0.000	0.000
126	1	126	ASP	-1	-0.815	-0.904	37.973	-0.096	-0.096	0.000	0.000	0.000	0.000
127	1	127	TRP	0	-0.041	-0.038	28.133	-0.006	-0.006	0.000	0.000	0.000	0.000
128	1	128	ALA	0	0.049	0.020	33.047	-0.008	-0.008	0.000	0.000	0.000	0.000
129	1	129	GLU	-1	-0.847	-0.916	33.807	-0.093	-0.093	0.000	0.000	0.000	0.000
130	1	130	MET	0	-0.097	-0.046	32.258	-0.007	-0.007	0.000	0.000	0.000	0.000
131	1	131	LEU	0	0.037	0.024	27.659	-0.008	-0.008	0.000	0.000	0.000	0.000
132	1	132	LEU	0	-0.011	0.009	29.946	-0.008	-0.008	0.000	0.000	0.000	0.000
133	1	133	ARG	1	0.913	0.946	32.203	0.102	0.102	0.000	0.000	0.000	0.000
134	1	134	MET	0	-0.027	0.027	25.384	-0.006	-0.006	0.000	0.000	0.000	0.000
135	1	135	TYR	0	-0.018	-0.049	24.075	-0.003	-0.003	0.000	0.000	0.000	0.000
136	1	136	THR	0	-0.038	-0.011	28.329	0.000	0.000	0.000	0.000	0.000	0.000
137	1	137	ARG	1	0.834	0.917	29.404	0.149	0.149	0.000	0.000	0.000	0.000
138	1	138	PHE	0	-0.022	-0.027	21.492	-0.005	-0.005	0.000	0.000	0.000	0.000
139	1	139	ALA	0	-0.004	-0.001	26.084	-0.006	-0.006	0.000	0.000	0.000	0.000
140	1	140	GLU	-1	-0.898	-0.953	27.992	-0.126	-0.126	0.000	0.000	0.000	0.000
141	1	141	ARG	1	0.756	0.888	24.635	0.206	0.206	0.000	0.000	0.000	0.000
142	1	142	GLN	0	0.019	0.010	20.993	-0.004	-0.004	0.000	0.000	0.000	0.000
143	1	143	GLY	0	-0.061	-0.003	25.660	0.002	0.002	0.000	0.000	0.000	0.000
144	1	144	PHE	0	-0.017	-0.010	23.455	0.004	0.004	0.000	0.000	0.000	0.000
145	1	145	GLN	0	-0.027	-0.014	29.420	-0.001	-0.001	0.000	0.000	0.000	0.000
146	1	146	VAL	0	0.017	0.007	31.472	-0.003	-0.003	0.000	0.000	0.000	0.000
147	1	147	GLU	-1	-0.892	-0.958	33.918	-0.075	-0.075	0.000	0.000	0.000	0.000
148	1	148	VAL	0	0.008	-0.011	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
149	1	149	VAL	0	-0.018	0.007	36.866	0.005	0.005	0.000	0.000	0.000	0.000
150	1	150	ASP	-1	-0.877	-0.972	38.801	-0.061	-0.061	0.000	0.000	0.000	0.000
151	1	151	LEU	0	-0.007	-0.015	38.507	-0.006	-0.006	0.000	0.000	0.000	0.000
152	1	152	THR	0	-0.032	0.002	40.936	0.005	0.005	0.000	0.000	0.000	0.000
153	1	153	PRO	0	-0.006	-0.001	41.939	-0.003	-0.003	0.000	0.000	0.000	0.000
154	1	154	GLY	0	0.061	0.018	43.372	0.002	0.002	0.000	0.000	0.000	0.000
155	1	155	PRO	0	-0.089	-0.039	44.105	0.002	0.002	0.000	0.000	0.000	0.000
156	1	156	GLU	-1	-0.967	-0.983	46.430	-0.055	-0.055	0.000	0.000	0.000	0.000
157	1	157	ALA	0	-0.031	-0.027	43.293	0.000	0.000	0.000	0.000	0.000	0.000
158	1	158	GLY	0	0.034	0.027	40.289	-0.001	-0.001	0.000	0.000	0.000	0.000
159	1	159	ILE	0	-0.057	-0.020	35.842	0.004	0.004	0.000	0.000	0.000	0.000
160	1	160	ASP	-1	-0.817	-0.946	39.427	-0.069	-0.069	0.000	0.000	0.000	0.000
161	1	161	TYR	0	-0.076	-0.051	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
162	1	162	ALA	0	-0.015	0.014	35.604	0.002	0.002	0.000	0.000	0.000	0.000
163	1	163	GLN	0	-0.022	-0.010	34.486	0.001	0.001	0.000	0.000	0.000	0.000
164	1	164	ILE	0	-0.010	0.003	30.445	0.005	0.005	0.000	0.000	0.000	0.000
165	1	165	LEU	0	0.007	0.013	32.363	-0.003	-0.003	0.000	0.000	0.000	0.000
166	1	166	VAL	0	-0.011	-0.006	27.383	0.002	0.002	0.000	0.000	0.000	0.000
167	1	167	LYS	1	0.876	0.915	29.401	0.083	0.083	0.000	0.000	0.000	0.000
168	1	168	GLY	0	0.064	0.024	27.668	0.001	0.001	0.000	0.000	0.000	0.000
169	1	169	GLU	-1	-0.890	-0.943	21.830	-0.203	-0.203	0.000	0.000	0.000	0.000
170	1	170	ASN	0	-0.022	-0.030	20.682	-0.011	-0.011	0.000	0.000	0.000	0.000
171	1	171	ALA	0	-0.012	0.031	22.083	-0.019	-0.019	0.000	0.000	0.000	0.000
172	1	172	TYR	0	-0.051	-0.036	22.840	-0.015	-0.015	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.048	0.002	20.239	-0.010	-0.010	0.000	0.000	0.000	0.000
174	1	174	LEU	0	0.012	0.037	17.683	-0.027	-0.027	0.000	0.000	0.000	0.000
175	1	175	LEU	0	0.060	0.019	19.640	-0.016	-0.016	0.000	0.000	0.000	0.000
176	1	176	SER	0	-0.057	-0.040	19.507	0.004	0.004	0.000	0.000	0.000	0.000
177	1	177	PRO	0	-0.117	-0.056	16.874	0.019	0.019	0.000	0.000	0.000	0.000
178	1	178	GLU	-1	-0.712	-0.840	18.894	-0.280	-0.280	0.000	0.000	0.000	0.000
179	1	179	ALA	0	0.000	0.022	21.748	0.014	0.014	0.000	0.000	0.000	0.000
180	1	180	GLY	0	-0.002	-0.006	22.802	-0.008	-0.008	0.000	0.000	0.000	0.000
181	1	181	VAL	0	-0.013	-0.003	24.896	0.005	0.005	0.000	0.000	0.000	0.000
182	1	182	HIS	0	0.052	0.026	23.487	-0.012	-0.012	0.000	0.000	0.000	0.000
183	1	183	ARG	1	0.879	0.955	26.626	0.139	0.139	0.000	0.000	0.000	0.000
184	1	184	LEU	0	0.012	0.019	27.955	-0.012	-0.012	0.000	0.000	0.000	0.000
185	1	185	VAL	0	-0.045	-0.029	29.554	0.009	0.009	0.000	0.000	0.000	0.000
186	1	186	ARG	1	0.873	0.907	31.747	0.094	0.094	0.000	0.000	0.000	0.000
187	1	187	PRO	0	-0.020	0.010	34.564	0.003	0.003	0.000	0.000	0.000	0.000
188	1	188	SER	0	0.019	0.020	38.309	-0.002	-0.002	0.000	0.000	0.000	0.000
189	1	189	PRO	0	0.012	0.016	39.348	0.003	0.003	0.000	0.000	0.000	0.000
190	1	190	PHE	0	0.002	-0.019	40.825	0.003	0.003	0.000	0.000	0.000	0.000
191	1	191	ASP	-1	-0.845	-0.887	43.392	-0.059	-0.059	0.000	0.000	0.000	0.000
192	1	192	ALA	0	0.038	0.017	44.663	-0.001	-0.001	0.000	0.000	0.000	0.000
193	1	193	SER	0	-0.070	-0.025	45.612	0.000	0.000	0.000	0.000	0.000	0.000
194	1	194	GLY	0	0.063	0.041	42.486	-0.002	-0.002	0.000	0.000	0.000	0.000
195	1	195	ARG	1	0.875	0.914	39.773	0.065	0.065	0.000	0.000	0.000	0.000
196	1	196	ARG	1	0.866	0.916	31.389	0.102	0.102	0.000	0.000	0.000	0.000
197	1	197	HIS	0	-0.074	-0.047	36.912	0.003	0.003	0.000	0.000	0.000	0.000
198	1	198	THR	0	-0.072	-0.050	32.286	-0.007	-0.007	0.000	0.000	0.000	0.000
199	1	199	SER	0	0.014	0.020	33.355	0.008	0.008	0.000	0.000	0.000	0.000
200	1	200	PHE	0	-0.023	-0.035	29.530	-0.008	-0.008	0.000	0.000	0.000	0.000
201	1	201	ALA	0	0.077	0.048	30.895	0.007	0.007	0.000	0.000	0.000	0.000
202	1	202	GLY	0	-0.037	-0.004	29.172	-0.008	-0.008	0.000	0.000	0.000	0.000
203	1	203	VAL	0	0.000	-0.003	26.482	0.006	0.006	0.000	0.000	0.000	0.000
204	1	204	GLU	-1	-0.863	-0.936	27.082	-0.128	-0.128	0.000	0.000	0.000	0.000
205	1	205	VAL	0	-0.054	-0.018	24.753	0.001	0.001	0.000	0.000	0.000	0.000
206	1	206	ILE	0	0.015	0.013	26.203	-0.002	-0.002	0.000	0.000	0.000	0.000
207	1	207	PRO	0	-0.033	-0.031	26.315	-0.002	-0.002	0.000	0.000	0.000	0.000
208	1	208	GLU	-1	-0.912	-0.960	28.313	-0.079	-0.079	0.000	0.000	0.000	0.000
209	1	209	VAL	0	-0.079	-0.055	29.841	-0.003	-0.003	0.000	0.000	0.000	0.000
210	1	210	ASP	-1	-0.783	-0.911	31.886	-0.072	-0.072	0.000	0.000	0.000	0.000
211	1	211	GLU	-1	-0.917	-0.926	34.408	-0.051	-0.051	0.000	0.000	0.000	0.000
212	1	212	GLU	-1	-1.036	-1.035	36.908	-0.048	-0.048	0.000	0.000	0.000	0.000
213	1	213	VAL	0	-0.077	-0.051	32.684	0.003	0.003	0.000	0.000	0.000	0.000
214	1	214	GLU	-1	-0.877	-0.930	35.551	-0.065	-0.065	0.000	0.000	0.000	0.000
215	1	215	VAL	0	0.004	0.006	37.372	0.003	0.003	0.000	0.000	0.000	0.000
216	1	216	VAL	0	0.013	-0.009	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
217	1	217	LEU	0	-0.017	-0.015	42.960	0.001	0.001	0.000	0.000	0.000	0.000
218	1	218	LYS	1	0.978	0.999	46.012	0.030	0.030	0.000	0.000	0.000	0.000
219	1	219	PRO	0	0.069	0.029	49.518	-0.001	-0.001	0.000	0.000	0.000	0.000
220	1	220	GLU	-1	-0.905	-0.964	51.491	-0.028	-0.028	0.000	0.000	0.000	0.000
221	1	221	GLU	-1	-0.947	-0.967	47.733	-0.031	-0.031	0.000	0.000	0.000	0.000
222	1	222	LEU	0	-0.104	-0.058	46.760	-0.002	-0.002	0.000	0.000	0.000	0.000
223	1	223	ARG	1	0.954	0.979	49.235	0.039	0.039	0.000	0.000	0.000	0.000
224	1	224	ILE	0	-0.032	-0.013	49.544	-0.002	-0.002	0.000	0.000	0.000	0.000
225	1	225	ASP	-1	-0.883	-0.934	50.572	-0.038	-0.038	0.000	0.000	0.000	0.000
226	1	226	VAL	0	-0.040	-0.035	51.048	-0.002	-0.002	0.000	0.000	0.000	0.000
227	1	227	MET	0	-0.056	-0.033	48.617	0.001	0.001	0.000	0.000	0.000	0.000
228	1	228	ARG	1	0.989	1.015	52.100	0.037	0.037	0.000	0.000	0.000	0.000
229	1	229	ALA	0	-0.001	0.001	50.140	0.001	0.001	0.000	0.000	0.000	0.000
230	1	230	SER	0	0.035	-0.009	51.578	0.002	0.002	0.000	0.000	0.000	0.000
231	1	231	GLY	0	-0.024	0.015	54.593	-0.001	-0.001	0.000	0.000	0.000	0.000
232	1	232	PRO	0	0.024	-0.006	55.718	0.002	0.002	0.000	0.000	0.000	0.000
233	1	233	GLY	0	0.022	0.051	58.817	0.001	0.001	0.000	0.000	0.000	0.000
234	1	234	GLY	0	-0.020	-0.030	61.419	0.001	0.001	0.000	0.000	0.000	0.000
235	1	235	GLN	0	-0.020	-0.033	58.730	-0.002	-0.002	0.000	0.000	0.000	0.000
236	1	236	GLY	0	0.007	0.017	61.606	0.001	0.001	0.000	0.000	0.000	0.000
237	1	237	VAL	0	0.018	-0.002	59.975	0.001	0.001	0.000	0.000	0.000	0.000
238	1	238	ASN	0	-0.015	-0.004	56.999	0.000	0.000	0.000	0.000	0.000	0.000
239	1	239	THR	0	0.042	0.030	58.202	0.000	0.000	0.000	0.000	0.000	0.000
240	1	240	THR	0	-0.104	-0.077	57.390	0.001	0.001	0.000	0.000	0.000	0.000
241	1	241	ASP	-1	-0.854	-0.923	52.866	-0.044	-0.044	0.000	0.000	0.000	0.000
242	1	242	SER	0	-0.198	-0.186	50.738	0.000	0.000	0.000	0.000	0.000	0.000
243	1	243	ALA	0	0.101	0.095	47.817	-0.001	-0.001	0.000	0.000	0.000	0.000
244	1	244	VAL	0	-0.011	-0.005	46.862	0.003	0.003	0.000	0.000	0.000	0.000
245	1	245	ARG	1	0.941	0.971	46.322	0.043	0.043	0.000	0.000	0.000	0.000
246	1	246	VAL	0	0.002	0.000	44.652	0.003	0.003	0.000	0.000	0.000	0.000
247	1	247	VAL	0	-0.016	-0.006	44.944	-0.002	-0.002	0.000	0.000	0.000	0.000
248	1	248	HIS	0	0.039	-0.006	43.097	0.003	0.003	0.000	0.000	0.000	0.000
249	1	249	LEU	0	-0.009	0.000	45.097	-0.001	-0.001	0.000	0.000	0.000	0.000
250	1	250	PRO	0	0.010	0.023	44.883	0.000	0.000	0.000	0.000	0.000	0.000
251	1	251	THR	0	-0.002	0.013	41.117	0.000	0.000	0.000	0.000	0.000	0.000
252	1	252	GLY	0	0.000	0.006	43.146	-0.001	-0.001	0.000	0.000	0.000	0.000
253	1	253	ILE	0	-0.063	-0.034	37.730	-0.002	-0.002	0.000	0.000	0.000	0.000
254	1	254	THR	0	-0.060	-0.033	41.349	0.003	0.003	0.000	0.000	0.000	0.000
255	1	255	VAL	0	0.001	0.005	39.538	-0.004	-0.004	0.000	0.000	0.000	0.000
256	1	256	THR	0	-0.010	-0.007	41.910	0.005	0.005	0.000	0.000	0.000	0.000
257	1	257	CYS	0	-0.041	0.010	42.058	-0.003	-0.003	0.000	0.000	0.000	0.000
258	1	258	GLN	0	-0.016	-0.010	43.687	0.003	0.003	0.000	0.000	0.000	0.000
259	1	259	THR	0	0.036	0.038	41.139	0.000	0.000	0.000	0.000	0.000	0.000
260	1	260	THR	0	0.000	-0.013	43.434	0.000	0.000	0.000	0.000	0.000	0.000
261	1	261	ARG	1	1.008	1.012	46.338	0.043	0.043	0.000	0.000	0.000	0.000
262	1	262	SER	0	0.012	0.042	48.506	0.002	0.002	0.000	0.000	0.000	0.000
263	1	263	GLN	0	0.126	0.075	49.039	-0.001	-0.001	0.000	0.000	0.000	0.000
264	1	264	ILE	0	0.004	-0.020	49.826	0.000	0.000	0.000	0.000	0.000	0.000
265	1	265	LYS	1	0.953	0.979	45.479	0.051	0.051	0.000	0.000	0.000	0.000
266	1	266	ASN	0	0.027	0.014	44.841	-0.003	-0.003	0.000	0.000	0.000	0.000
267	1	267	LYS	1	0.930	0.970	44.775	0.038	0.038	0.000	0.000	0.000	0.000
268	1	268	GLU	-1	-0.912	-0.953	42.804	-0.054	-0.054	0.000	0.000	0.000	0.000
269	1	269	LEU	0	0.053	0.019	38.325	-0.001	-0.001	0.000	0.000	0.000	0.000
270	1	270	ALA	0	-0.011	-0.008	40.321	-0.002	-0.002	0.000	0.000	0.000	0.000
271	1	271	LEU	0	-0.018	-0.025	41.324	0.000	0.000	0.000	0.000	0.000	0.000
272	1	272	LYS	1	1.001	1.011	37.809	0.065	0.065	0.000	0.000	0.000	0.000
273	1	273	ILE	0	0.019	0.017	35.798	-0.002	-0.002	0.000	0.000	0.000	0.000
274	1	274	LEU	0	-0.047	-0.031	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
275	1	275	LYS	1	0.916	0.962	38.165	0.050	0.050	0.000	0.000	0.000	0.000
276	1	276	ALA	0	0.127	0.065	33.023	0.001	0.001	0.000	0.000	0.000	0.000
277	1	277	ARG	1	0.898	0.954	33.224	0.068	0.068	0.000	0.000	0.000	0.000
278	1	278	LEU	0	-0.050	-0.004	34.790	0.001	0.001	0.000	0.000	0.000	0.000
279	1	279	TYR	0	0.016	0.013	29.613	0.000	0.000	0.000	0.000	0.000	0.000
280	1	280	GLU	-1	-0.855	-0.905	28.642	-0.095	-0.095	0.000	0.000	0.000	0.000
281	1	281	LEU	0	-0.059	-0.049	31.516	0.001	0.001	0.000	0.000	0.000	0.000
282	1	282	GLU	-1	-0.891	-0.946	33.966	-0.040	-0.040	0.000	0.000	0.000	0.000
283	1	283	ARG	1	0.840	0.927	25.485	0.102	0.102	0.000	0.000	0.000	0.000
284	1	284	LYS	1	0.916	0.955	29.072	0.068	0.068	0.000	0.000	0.000	0.000
285	1	285	LYS	1	0.990	0.979	30.122	0.038	0.038	0.000	0.000	0.000	0.000
286	1	286	ARG	1	0.913	0.958	28.454	0.052	0.052	0.000	0.000	0.000	0.000
287	1	287	GLU	-1	-0.921	-0.961	25.442	-0.055	-0.055	0.000	0.000	0.000	0.000
288	1	288	GLU	-1	-0.985	-0.993	28.762	-0.052	-0.052	0.000	0.000	0.000	0.000
289	1	289	GLU	-1	-0.915	-0.971	30.996	-0.025	-0.025	0.000	0.000	0.000	0.000
290	1	290	LEU	0	-0.034	-0.012	26.813	0.005	0.005	0.000	0.000	0.000	0.000
291	1	291	LYS	1	0.891	0.965	26.534	0.054	0.054	0.000	0.000	0.000	0.000
292	1	292	ALA	0	0.021	0.023	29.788	0.004	0.004	0.000	0.000	0.000	0.000
293	1	293	LEU	0	-0.050	-0.030	31.018	0.004	0.004	0.000	0.000	0.000	0.000
294	1	294	ARG	1	0.880	0.946	29.182	-0.020	-0.020	0.000	0.000	0.000	0.000
295	1	295	GLY	0	0.078	0.013	28.437	0.000	0.000	0.000	0.000	0.000	0.000
296	1	296	GLU	-1	-0.966	-0.965	29.624	-0.004	-0.004	0.000	0.000	0.000	0.000
297	1	297	VAL	0	0.010	0.008	28.648	-0.002	-0.002	0.000	0.000	0.000	0.000
298	1	298	ARG	1	0.939	0.965	24.140	0.056	0.056	0.000	0.000	0.000	0.000
299	1	299	PRO	0	-0.003	0.006	23.905	0.003	0.003	0.000	0.000	0.000	0.000
300	1	300	ILE	0	-0.018	-0.013	19.182	0.002	0.002	0.000	0.000	0.000	0.000
301	1	301	GLU	-1	-0.955	-0.981	21.761	-0.083	-0.083	0.000	0.000	0.000	0.000
302	1	302	TRP	0	-0.065	-0.038	18.079	0.003	0.003	0.000	0.000	0.000	0.000
303	1	303	GLY	0	0.013	0.009	23.201	-0.001	-0.001	0.000	0.000	0.000	0.000
304	1	304	SER	0	0.009	0.006	24.978	0.002	0.002	0.000	0.000	0.000	0.000
305	1	305	GLN	0	-0.006	-0.026	24.834	0.007	0.007	0.000	0.000	0.000	0.000
306	1	306	ILE	0	0.012	0.031	20.400	0.000	0.000	0.000	0.000	0.000	0.000
307	1	307	ARG	1	0.793	0.868	18.829	0.257	0.257	0.000	0.000	0.000	0.000
308	1	308	SER	0	-0.089	-0.044	22.316	0.026	0.026	0.000	0.000	0.000	0.000
309	1	309	TYR	0	0.062	0.050	23.866	-0.025	-0.025	0.000	0.000	0.000	0.000
310	1	310	VAL	0	-0.052	-0.032	26.295	0.014	0.014	0.000	0.000	0.000	0.000
311	1	311	LEU	0	0.092	0.025	28.105	-0.004	-0.004	0.000	0.000	0.000	0.000
312	1	312	ASP	-1	-0.799	-0.880	30.313	-0.111	-0.111	0.000	0.000	0.000	0.000
313	1	313	LYS	1	0.861	0.920	28.466	0.125	0.125	0.000	0.000	0.000	0.000
314	1	314	ASN	0	-0.003	0.000	27.423	-0.004	-0.004	0.000	0.000	0.000	0.000
315	1	315	TYR	0	0.015	0.015	22.583	-0.002	-0.002	0.000	0.000	0.000	0.000
316	1	316	VAL	0	0.017	0.012	20.890	0.018	0.018	0.000	0.000	0.000	0.000
317	1	317	LYS	1	0.851	0.920	16.935	0.258	0.258	0.000	0.000	0.000	0.000
318	1	318	ASP	-1	-0.723	-0.857	16.614	-0.289	-0.289	0.000	0.000	0.000	0.000
319	1	319	HIS	0	-0.065	-0.058	17.119	-0.024	-0.024	0.000	0.000	0.000	0.000
320	1	320	ARG	1	0.773	0.912	15.911	0.290	0.290	0.000	0.000	0.000	0.000
321	1	321	THR	0	0.014	0.009	12.437	-0.026	-0.026	0.000	0.000	0.000	0.000
322	1	322	GLY	0	-0.014	-0.006	12.378	-0.042	-0.042	0.000	0.000	0.000	0.000
323	1	323	LEU	0	-0.028	-0.015	12.856	0.020	0.020	0.000	0.000	0.000	0.000
324	1	324	MET	0	-0.049	-0.024	14.458	0.066	0.066	0.000	0.000	0.000	0.000
325	1	325	ARG	1	0.755	0.843	17.150	0.306	0.306	0.000	0.000	0.000	0.000
326	1	326	HIS	0	0.002	-0.033	19.481	0.018	0.018	0.000	0.000	0.000	0.000
327	1	327	ASP	-1	-0.731	-0.789	21.727	-0.260	-0.260	0.000	0.000	0.000	0.000
328	1	328	PRO	0	-0.024	-0.019	24.476	-0.004	-0.004	0.000	0.000	0.000	0.000
329	1	329	GLU	-1	-0.878	-0.957	25.650	-0.177	-0.177	0.000	0.000	0.000	0.000
330	1	330	ASN	0	-0.007	-0.028	24.073	0.019	0.019	0.000	0.000	0.000	0.000
331	1	331	VAL	0	-0.048	0.000	21.497	0.000	0.000	0.000	0.000	0.000	0.000
332	1	332	LEU	0	-0.034	-0.058	24.056	0.004	0.004	0.000	0.000	0.000	0.000
333	1	333	ASP	-1	-0.817	-0.896	27.130	-0.146	-0.146	0.000	0.000	0.000	0.000
334	1	334	GLY	0	0.026	0.013	26.195	0.007	0.007	0.000	0.000	0.000	0.000
335	1	335	ASP	-1	-0.912	-0.945	20.882	-0.323	-0.323	0.000	0.000	0.000	0.000
336	1	336	LEU	0	0.043	0.006	20.589	-0.016	-0.016	0.000	0.000	0.000	0.000
337	1	337	MET	0	0.003	0.008	16.469	-0.016	-0.016	0.000	0.000	0.000	0.000
338	1	338	ASP	-1	-0.833	-0.920	14.143	-0.503	-0.503	0.000	0.000	0.000	0.000
339	1	339	LEU	0	-0.018	-0.024	13.908	-0.060	-0.060	0.000	0.000	0.000	0.000
340	1	340	ILE	0	0.008	0.014	15.600	-0.009	-0.009	0.000	0.000	0.000	0.000
341	1	341	TRP	0	0.016	0.013	11.013	-0.026	-0.026	0.000	0.000	0.000	0.000
342	1	342	ALA	0	0.066	0.042	10.499	-0.057	-0.057	0.000	0.000	0.000	0.000
343	1	343	GLY	0	0.018	0.004	11.434	0.031	0.031	0.000	0.000	0.000	0.000
344	1	344	LEU	0	-0.035	-0.029	12.753	0.048	0.048	0.000	0.000	0.000	0.000
345	1	345	GLU	-1	-0.879	-0.954	6.652	-1.570	-1.570	0.000	0.000	0.000	0.000
346	1	346	TRP	0	-0.048	-0.025	9.620	0.122	0.122	0.000	0.000	0.000	0.000
347	1	347	LYS	1	0.904	0.938	11.277	0.302	0.302	0.000	0.000	0.000	0.000
348	1	348	ALA	0	0.016	0.021	10.285	0.058	0.058	0.000	0.000	0.000	0.000
349	1	349	GLY	0	-0.039	-0.017	9.598	0.069	0.069	0.000	0.000	0.000	0.000
350	1	350	ARG	1	0.806	0.922	10.163	0.219	0.219	0.000	0.000	0.000	0.000
351	1	351	ARG	1	0.978	1.004	13.843	0.237	0.237	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:1:LEU)