FMO DATABASE

FMODB ID: RY8V8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5136862.450298
FMO2-HF: Nuclear repulsion	4998480.279537
FMO2-HF: Total energy	-138382.17076
FMO2-MP2: Total energy	-138788.975735

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.
-5.843	-1.695	1.269	-1.592	-3.824	0.003

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 : 0.027 / q_NPA : -0.010

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	0.029	0.008	3.826	-2.536	-0.826	0.002	-0.708	-1.004	0.002
4	1	4	ARG	1	0.871	0.931	2.836	-3.007	-0.821	1.268	-0.854	-2.599	0.001
5	1	5	LEU	0	0.020	0.027	4.503	-0.454	-0.202	-0.001	-0.030	-0.221	0.000
6	1	6	GLU	-1	-0.806	-0.922	6.022	0.286	0.286	0.000	0.000	0.000	0.000
7	1	7	GLY	0	-0.060	-0.036	7.580	0.044	0.044	0.000	0.000	0.000	0.000
8	1	8	LEU	0	-0.054	-0.031	8.057	0.048	0.048	0.000	0.000	0.000	0.000
9	1	9	GLY	0	0.041	0.035	9.509	0.000	0.000	0.000	0.000	0.000	0.000
10	1	10	GLY	0	0.005	0.003	11.707	0.057	0.057	0.000	0.000	0.000	0.000
11	1	11	ILE	0	-0.031	-0.027	11.618	0.018	0.018	0.000	0.000	0.000	0.000
12	1	12	PHE	0	0.020	-0.006	13.529	0.029	0.029	0.000	0.000	0.000	0.000
13	1	13	ASP	-1	-0.833	-0.890	17.355	0.000	0.000	0.000	0.000	0.000	0.000
14	1	14	ILE	0	0.067	0.044	16.996	0.005	0.005	0.000	0.000	0.000	0.000
15	1	15	PRO	0	-0.019	-0.003	18.178	-0.003	-0.003	0.000	0.000	0.000	0.000
16	1	16	GLN	0	-0.068	-0.039	21.108	0.008	0.008	0.000	0.000	0.000	0.000
17	1	17	LYS	1	0.940	0.959	22.346	0.030	0.030	0.000	0.000	0.000	0.000
18	1	18	GLU	-1	-0.729	-0.837	23.081	0.025	0.025	0.000	0.000	0.000	0.000
19	1	19	THR	0	-0.040	-0.050	25.017	-0.002	-0.002	0.000	0.000	0.000	0.000
20	1	20	ARG	1	0.797	0.891	23.575	-0.011	-0.011	0.000	0.000	0.000	0.000
21	1	21	LEU	0	-0.015	0.002	25.511	-0.002	-0.002	0.000	0.000	0.000	0.000
22	1	22	LYS	1	0.808	0.895	27.409	-0.024	-0.024	0.000	0.000	0.000	0.000
23	1	23	GLU	-1	-0.922	-0.933	31.888	0.005	0.005	0.000	0.000	0.000	0.000
24	1	24	LEU	0	0.046	0.023	33.132	0.000	0.000	0.000	0.000	0.000	0.000
25	1	25	GLH	0	0.025	-0.006	32.859	0.001	0.001	0.000	0.000	0.000	0.000
26	1	26	ARG	1	0.872	0.955	34.011	-0.015	-0.015	0.000	0.000	0.000	0.000
27	1	27	ARG	1	0.837	0.904	37.452	0.001	0.001	0.000	0.000	0.000	0.000
28	1	28	LEU	0	0.027	-0.007	40.791	-0.002	-0.002	0.000	0.000	0.000	0.000
29	1	29	GLU	-1	-0.905	-0.931	43.123	-0.009	-0.009	0.000	0.000	0.000	0.000
30	1	30	ASP	-1	-0.893	-0.944	36.893	-0.018	-0.018	0.000	0.000	0.000	0.000
31	1	31	PRO	0	0.012	-0.008	39.814	-0.002	-0.002	0.000	0.000	0.000	0.000
32	1	32	SER	0	-0.048	-0.041	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
33	1	33	LEU	0	-0.044	-0.024	39.009	-0.001	-0.001	0.000	0.000	0.000	0.000
34	1	34	TRP	0	0.006	-0.010	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
35	1	35	ASN	0	-0.009	-0.006	35.951	-0.001	-0.001	0.000	0.000	0.000	0.000
36	1	36	ASP	-1	-0.951	-0.955	32.581	-0.038	-0.038	0.000	0.000	0.000	0.000
37	1	37	PRO	0	0.040	0.030	32.991	-0.003	-0.003	0.000	0.000	0.000	0.000
38	1	38	GLU	-1	-0.815	-0.889	33.739	-0.035	-0.035	0.000	0.000	0.000	0.000
39	1	39	ALA	0	-0.025	-0.004	29.550	-0.004	-0.004	0.000	0.000	0.000	0.000
40	1	40	ALA	0	-0.005	-0.009	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
41	1	41	ARG	1	0.913	0.936	28.925	0.038	0.038	0.000	0.000	0.000	0.000
42	1	42	LYS	1	0.873	0.934	25.274	0.096	0.096	0.000	0.000	0.000	0.000
43	1	43	VAL	0	0.014	-0.008	24.222	-0.006	-0.006	0.000	0.000	0.000	0.000
44	1	44	SER	0	-0.005	0.004	24.147	0.004	0.004	0.000	0.000	0.000	0.000
45	1	45	GLN	0	0.029	0.022	23.085	0.020	0.020	0.000	0.000	0.000	0.000
46	1	46	GLU	-1	-0.838	-0.910	17.741	-0.102	-0.102	0.000	0.000	0.000	0.000
47	1	47	ALA	0	-0.010	-0.005	20.735	0.010	0.010	0.000	0.000	0.000	0.000
48	1	48	ALA	0	-0.038	-0.017	22.588	0.013	0.013	0.000	0.000	0.000	0.000
49	1	49	ARG	1	0.822	0.886	14.897	0.100	0.100	0.000	0.000	0.000	0.000
50	1	50	LEU	0	0.040	0.044	16.393	0.007	0.007	0.000	0.000	0.000	0.000
51	1	51	ARG	1	0.917	0.952	17.640	-0.041	-0.041	0.000	0.000	0.000	0.000
52	1	52	ARG	1	0.902	0.934	19.141	0.034	0.034	0.000	0.000	0.000	0.000
53	1	53	THR	0	0.005	0.021	12.797	-0.007	-0.007	0.000	0.000	0.000	0.000
54	1	54	VAL	0	-0.003	-0.001	14.604	0.046	0.046	0.000	0.000	0.000	0.000
55	1	55	ASP	-1	-0.879	-0.937	16.425	0.156	0.156	0.000	0.000	0.000	0.000
56	1	56	THR	0	-0.001	0.000	13.576	0.005	0.005	0.000	0.000	0.000	0.000
57	1	57	PHE	0	0.024	0.013	11.619	0.016	0.016	0.000	0.000	0.000	0.000
58	1	58	ARG	1	0.965	0.987	13.461	-0.156	-0.156	0.000	0.000	0.000	0.000
59	1	59	SER	0	0.003	0.012	16.553	0.009	0.009	0.000	0.000	0.000	0.000
60	1	60	LEU	0	-0.006	-0.014	10.790	0.003	0.003	0.000	0.000	0.000	0.000
61	1	61	GLU	-1	-0.946	-0.988	10.602	1.064	1.064	0.000	0.000	0.000	0.000
62	1	62	SER	0	-0.040	-0.028	14.099	-0.032	-0.032	0.000	0.000	0.000	0.000
63	1	63	ASP	-1	-0.849	-0.944	14.510	0.258	0.258	0.000	0.000	0.000	0.000
64	1	64	LEU	0	-0.061	-0.013	11.726	0.007	0.007	0.000	0.000	0.000	0.000
65	1	65	GLN	0	-0.087	-0.048	14.602	0.011	0.011	0.000	0.000	0.000	0.000
66	1	66	GLY	0	0.049	0.036	17.943	-0.032	-0.032	0.000	0.000	0.000	0.000
67	1	67	LEU	0	-0.002	-0.012	16.973	-0.036	-0.036	0.000	0.000	0.000	0.000
68	1	68	LEU	0	-0.040	-0.006	20.036	-0.016	-0.016	0.000	0.000	0.000	0.000
69	1	69	GLU	-1	-0.814	-0.912	21.630	0.129	0.129	0.000	0.000	0.000	0.000
70	1	70	LEU	0	-0.008	-0.006	22.779	-0.014	-0.014	0.000	0.000	0.000	0.000
71	1	71	MET	0	-0.085	-0.046	21.092	-0.019	-0.019	0.000	0.000	0.000	0.000
72	1	72	GLU	-1	-1.003	-0.974	24.342	0.121	0.121	0.000	0.000	0.000	0.000
73	1	73	GLH	0	-0.116	-0.093	27.323	-0.011	-0.011	0.000	0.000	0.000	0.000
74	1	74	LEU	0	0.041	0.032	26.397	0.001	0.001	0.000	0.000	0.000	0.000
75	1	75	PRO	0	-0.046	-0.032	28.860	-0.003	-0.003	0.000	0.000	0.000	0.000
76	1	76	ALA	0	0.038	0.030	27.392	0.004	0.004	0.000	0.000	0.000	0.000
77	1	77	GLU	-1	-0.953	-0.974	28.768	0.058	0.058	0.000	0.000	0.000	0.000
78	1	78	GLU	-1	-0.819	-0.904	27.783	0.108	0.108	0.000	0.000	0.000	0.000
79	1	79	ARG	1	0.818	0.903	25.000	-0.117	-0.117	0.000	0.000	0.000	0.000
80	1	80	GLU	-1	-0.908	-0.971	24.745	0.072	0.072	0.000	0.000	0.000	0.000
81	1	81	ALA	0	-0.035	-0.009	26.583	-0.010	-0.010	0.000	0.000	0.000	0.000
82	1	82	LEU	0	0.025	0.018	22.656	-0.002	-0.002	0.000	0.000	0.000	0.000
83	1	83	LYS	1	0.872	0.939	20.194	-0.051	-0.051	0.000	0.000	0.000	0.000
84	1	84	PRO	0	-0.019	-0.015	21.103	-0.008	-0.008	0.000	0.000	0.000	0.000
85	1	85	GLU	-1	-0.924	-0.967	21.346	0.076	0.076	0.000	0.000	0.000	0.000
86	1	86	LEU	0	0.006	0.018	15.106	-0.002	-0.002	0.000	0.000	0.000	0.000
87	1	87	GLU	-1	-0.834	-0.912	16.830	0.009	0.009	0.000	0.000	0.000	0.000
88	1	88	GLU	-1	-0.901	-0.925	17.987	-0.074	-0.074	0.000	0.000	0.000	0.000
89	1	89	ALA	0	0.003	0.004	15.401	-0.028	-0.028	0.000	0.000	0.000	0.000
90	1	90	ALA	0	0.000	-0.003	12.979	-0.013	-0.013	0.000	0.000	0.000	0.000
91	1	91	LYS	1	0.847	0.893	13.174	-0.012	-0.012	0.000	0.000	0.000	0.000
92	1	92	LYS	1	0.875	0.923	15.355	-0.005	-0.005	0.000	0.000	0.000	0.000
93	1	93	LEU	0	-0.031	0.007	7.610	-0.031	-0.031	0.000	0.000	0.000	0.000
94	1	94	ASP	-1	-0.840	-0.906	10.597	-0.657	-0.657	0.000	0.000	0.000	0.000
95	1	95	GLU	-1	-0.824	-0.912	11.644	-0.333	-0.333	0.000	0.000	0.000	0.000
96	1	96	LEU	0	-0.066	-0.021	11.160	-0.011	-0.011	0.000	0.000	0.000	0.000
97	1	97	TYR	0	-0.092	-0.081	5.732	-0.166	-0.166	0.000	0.000	0.000	0.000
98	1	98	HIS	1	0.825	0.896	9.721	0.543	0.543	0.000	0.000	0.000	0.000
99	1	99	GLN	0	-0.019	-0.034	12.659	0.023	0.023	0.000	0.000	0.000	0.000
100	1	100	THR	0	-0.084	-0.035	10.123	0.043	0.043	0.000	0.000	0.000	0.000
101	1	101	LEU	0	-0.037	0.000	9.011	-0.001	-0.001	0.000	0.000	0.000	0.000
102	1	102	LEU	0	0.014	0.002	12.724	0.039	0.039	0.000	0.000	0.000	0.000
103	1	103	ASN	0	-0.014	0.002	15.707	0.007	0.007	0.000	0.000	0.000	0.000
104	1	104	PHE	0	-0.052	-0.018	16.944	-0.010	-0.010	0.000	0.000	0.000	0.000
105	1	105	PRO	0	-0.040	-0.047	20.076	0.008	0.008	0.000	0.000	0.000	0.000
106	1	106	HIS	0	0.052	0.025	22.447	-0.017	-0.017	0.000	0.000	0.000	0.000
107	1	107	ALA	0	0.028	0.035	20.354	0.005	0.005	0.000	0.000	0.000	0.000
108	1	108	GLU	-1	-0.814	-0.898	22.326	-0.113	-0.113	0.000	0.000	0.000	0.000
109	1	109	LYS	1	0.741	0.873	24.282	0.109	0.109	0.000	0.000	0.000	0.000
110	1	110	ASN	0	0.029	0.007	26.417	-0.016	-0.016	0.000	0.000	0.000	0.000
111	1	111	ALA	0	-0.003	-0.002	26.619	-0.001	-0.001	0.000	0.000	0.000	0.000
112	1	112	ILE	0	-0.010	0.010	28.621	0.006	0.006	0.000	0.000	0.000	0.000
113	1	113	LEU	0	0.010	0.007	27.183	-0.006	-0.006	0.000	0.000	0.000	0.000
114	1	114	THR	0	-0.023	-0.010	30.734	0.011	0.011	0.000	0.000	0.000	0.000
115	1	115	ILE	0	-0.003	0.006	31.179	-0.008	-0.008	0.000	0.000	0.000	0.000
116	1	116	GLN	0	0.008	0.005	33.535	0.012	0.012	0.000	0.000	0.000	0.000
117	1	117	PRO	0	0.046	0.040	34.402	-0.007	-0.007	0.000	0.000	0.000	0.000
118	1	118	GLY	0	0.014	-0.002	35.367	0.001	0.001	0.000	0.000	0.000	0.000
119	1	119	ALA	0	-0.039	-0.020	36.029	0.004	0.004	0.000	0.000	0.000	0.000
120	1	120	GLY	0	0.073	0.008	36.348	-0.006	-0.006	0.000	0.000	0.000	0.000
121	1	121	GLY	0	-0.007	0.013	38.777	0.002	0.002	0.000	0.000	0.000	0.000
122	1	122	THR	0	0.038	-0.026	40.457	-0.004	-0.004	0.000	0.000	0.000	0.000
123	1	123	GLU	-1	-0.792	-0.846	36.683	-0.095	-0.095	0.000	0.000	0.000	0.000
124	1	124	ALA	0	-0.028	-0.007	36.103	-0.005	-0.005	0.000	0.000	0.000	0.000
125	1	125	CYS	0	-0.004	0.016	36.493	-0.004	-0.004	0.000	0.000	0.000	0.000
126	1	126	ASP	-1	-0.784	-0.887	37.952	-0.094	-0.094	0.000	0.000	0.000	0.000
127	1	127	TRP	0	-0.055	-0.041	27.823	-0.005	-0.005	0.000	0.000	0.000	0.000
128	1	128	ALA	0	0.031	0.009	33.101	-0.007	-0.007	0.000	0.000	0.000	0.000
129	1	129	GLU	-1	-0.808	-0.884	34.182	-0.088	-0.088	0.000	0.000	0.000	0.000
130	1	130	MET	0	-0.073	-0.038	32.381	-0.004	-0.004	0.000	0.000	0.000	0.000
131	1	131	LEU	0	0.022	0.018	27.939	-0.007	-0.007	0.000	0.000	0.000	0.000
132	1	132	LEU	0	0.003	0.006	30.351	-0.006	-0.006	0.000	0.000	0.000	0.000
133	1	133	ARG	1	0.826	0.895	32.306	0.095	0.095	0.000	0.000	0.000	0.000
134	1	134	MET	0	-0.016	0.030	25.527	-0.002	-0.002	0.000	0.000	0.000	0.000
135	1	135	TYR	0	-0.041	-0.073	24.062	-0.002	-0.002	0.000	0.000	0.000	0.000
136	1	136	THR	0	-0.054	-0.030	28.565	0.000	0.000	0.000	0.000	0.000	0.000
137	1	137	ARG	1	0.808	0.858	29.549	0.124	0.124	0.000	0.000	0.000	0.000
138	1	138	PHE	0	-0.008	-0.005	21.594	-0.003	-0.003	0.000	0.000	0.000	0.000
139	1	139	ALA	0	-0.018	-0.011	26.306	-0.003	-0.003	0.000	0.000	0.000	0.000
140	1	140	GLU	-1	-0.899	-0.935	28.024	-0.107	-0.107	0.000	0.000	0.000	0.000
141	1	141	ARG	1	0.797	0.893	23.903	0.181	0.181	0.000	0.000	0.000	0.000
142	1	142	GLN	0	-0.026	0.003	20.765	-0.009	-0.009	0.000	0.000	0.000	0.000
143	1	143	GLY	0	-0.019	0.005	25.528	0.002	0.002	0.000	0.000	0.000	0.000
144	1	144	PHE	0	-0.045	-0.027	23.487	0.004	0.004	0.000	0.000	0.000	0.000
145	1	145	GLN	0	0.010	0.006	29.432	0.002	0.002	0.000	0.000	0.000	0.000
146	1	146	VAL	0	0.012	-0.006	31.594	-0.006	-0.006	0.000	0.000	0.000	0.000
147	1	147	GLU	-1	-0.851	-0.905	34.102	-0.073	-0.073	0.000	0.000	0.000	0.000
148	1	148	VAL	0	0.041	0.009	36.568	-0.003	-0.003	0.000	0.000	0.000	0.000
149	1	149	VAL	0	-0.005	0.023	36.991	0.006	0.006	0.000	0.000	0.000	0.000
150	1	150	ASP	-1	-0.841	-0.939	39.284	-0.063	-0.063	0.000	0.000	0.000	0.000
151	1	151	LEU	0	0.016	0.004	39.173	-0.006	-0.006	0.000	0.000	0.000	0.000
152	1	152	THR	0	-0.025	0.004	41.457	0.005	0.005	0.000	0.000	0.000	0.000
153	1	153	PRO	0	0.007	-0.010	42.328	-0.003	-0.003	0.000	0.000	0.000	0.000
154	1	154	GLY	0	0.043	0.023	43.531	0.001	0.001	0.000	0.000	0.000	0.000
155	1	155	PRO	0	-0.079	-0.040	44.340	0.002	0.002	0.000	0.000	0.000	0.000
156	1	156	GLU	-1	-0.922	-0.931	46.143	-0.056	-0.056	0.000	0.000	0.000	0.000
157	1	157	ALA	0	-0.008	-0.018	43.323	0.001	0.001	0.000	0.000	0.000	0.000
158	1	158	GLY	0	0.011	0.018	40.385	-0.001	-0.001	0.000	0.000	0.000	0.000
159	1	159	ILE	0	-0.060	-0.032	36.096	0.004	0.004	0.000	0.000	0.000	0.000
160	1	160	ASP	-1	-0.797	-0.913	39.563	-0.073	-0.073	0.000	0.000	0.000	0.000
161	1	161	TYR	0	-0.098	-0.055	38.450	-0.003	-0.003	0.000	0.000	0.000	0.000
162	1	162	ALA	0	-0.003	0.013	36.413	0.003	0.003	0.000	0.000	0.000	0.000
163	1	163	GLN	0	-0.032	-0.024	35.201	0.000	0.000	0.000	0.000	0.000	0.000
164	1	164	ILE	0	-0.009	-0.006	30.981	0.006	0.006	0.000	0.000	0.000	0.000
165	1	165	LEU	0	-0.019	-0.004	32.142	-0.004	-0.004	0.000	0.000	0.000	0.000
166	1	166	VAL	0	0.010	0.014	27.813	0.004	0.004	0.000	0.000	0.000	0.000
167	1	167	LYS	1	0.779	0.874	29.730	0.079	0.079	0.000	0.000	0.000	0.000
168	1	168	GLY	0	0.042	0.008	27.921	0.002	0.002	0.000	0.000	0.000	0.000
169	1	169	GLU	-1	-0.874	-0.922	21.739	-0.186	-0.186	0.000	0.000	0.000	0.000
170	1	170	ASN	0	-0.025	-0.036	20.722	-0.011	-0.011	0.000	0.000	0.000	0.000
171	1	171	ALA	0	0.017	0.035	22.217	-0.019	-0.019	0.000	0.000	0.000	0.000
172	1	172	TYR	0	-0.060	-0.036	23.895	-0.012	-0.012	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.050	0.005	20.366	-0.010	-0.010	0.000	0.000	0.000	0.000
174	1	174	LEU	0	0.015	0.011	17.909	-0.025	-0.025	0.000	0.000	0.000	0.000
175	1	175	LEU	0	0.038	0.017	20.123	-0.012	-0.012	0.000	0.000	0.000	0.000
176	1	176	SER	0	-0.022	-0.002	19.826	-0.002	-0.002	0.000	0.000	0.000	0.000
177	1	177	PRO	0	-0.050	-0.012	17.414	0.012	0.012	0.000	0.000	0.000	0.000
178	1	178	GLU	-1	-0.708	-0.799	19.559	-0.265	-0.265	0.000	0.000	0.000	0.000
179	1	179	ALA	0	-0.002	0.026	22.653	0.014	0.014	0.000	0.000	0.000	0.000
180	1	180	GLY	0	-0.006	-0.018	23.671	-0.013	-0.013	0.000	0.000	0.000	0.000
181	1	181	VAL	0	-0.014	0.002	25.764	0.007	0.007	0.000	0.000	0.000	0.000
182	1	182	HIS	0	0.048	0.024	23.640	-0.013	-0.013	0.000	0.000	0.000	0.000
183	1	183	ARG	1	0.856	0.937	26.448	0.150	0.150	0.000	0.000	0.000	0.000
184	1	184	LEU	0	0.041	0.032	27.904	-0.011	-0.011	0.000	0.000	0.000	0.000
185	1	185	VAL	0	-0.039	-0.032	29.965	0.007	0.007	0.000	0.000	0.000	0.000
186	1	186	ARG	1	0.826	0.877	31.778	0.089	0.089	0.000	0.000	0.000	0.000
187	1	187	PRO	0	0.000	0.009	34.669	0.003	0.003	0.000	0.000	0.000	0.000
188	1	188	SER	0	0.039	0.029	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
189	1	189	PRO	0	-0.006	0.002	39.254	0.003	0.003	0.000	0.000	0.000	0.000
190	1	190	PHE	0	0.004	-0.009	40.375	0.003	0.003	0.000	0.000	0.000	0.000
191	1	191	ASP	-1	-0.790	-0.844	43.387	-0.060	-0.060	0.000	0.000	0.000	0.000
192	1	192	ALA	0	0.026	0.018	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
193	1	193	SER	0	-0.087	-0.053	45.123	0.001	0.001	0.000	0.000	0.000	0.000
194	1	194	GLY	0	0.036	0.012	42.498	-0.002	-0.002	0.000	0.000	0.000	0.000
195	1	195	ARG	1	0.832	0.906	40.468	0.067	0.067	0.000	0.000	0.000	0.000
196	1	196	ARG	1	0.800	0.857	31.059	0.103	0.103	0.000	0.000	0.000	0.000
197	1	197	HIS	0	-0.020	-0.029	37.444	0.000	0.000	0.000	0.000	0.000	0.000
198	1	198	THR	0	-0.106	-0.069	32.121	-0.006	-0.006	0.000	0.000	0.000	0.000
199	1	199	SER	0	-0.030	-0.030	33.342	0.006	0.006	0.000	0.000	0.000	0.000
200	1	200	PHE	0	-0.027	-0.029	30.341	-0.010	-0.010	0.000	0.000	0.000	0.000
201	1	201	ALA	0	0.054	0.031	31.237	0.007	0.007	0.000	0.000	0.000	0.000
202	1	202	GLY	0	-0.032	-0.006	30.160	-0.008	-0.008	0.000	0.000	0.000	0.000
203	1	203	VAL	0	0.009	0.006	27.319	0.007	0.007	0.000	0.000	0.000	0.000
204	1	204	GLU	-1	-0.871	-0.947	28.104	-0.143	-0.143	0.000	0.000	0.000	0.000
205	1	205	VAL	0	-0.041	-0.027	25.524	0.005	0.005	0.000	0.000	0.000	0.000
206	1	206	ILE	0	-0.006	0.002	27.181	-0.004	-0.004	0.000	0.000	0.000	0.000
207	1	207	PRO	0	0.010	0.004	27.074	0.000	0.000	0.000	0.000	0.000	0.000
208	1	208	GLU	-1	-0.825	-0.925	28.820	-0.082	-0.082	0.000	0.000	0.000	0.000
209	1	209	VAL	0	-0.060	-0.030	29.865	-0.002	-0.002	0.000	0.000	0.000	0.000
210	1	210	ASP	-1	-0.789	-0.906	31.600	-0.084	-0.084	0.000	0.000	0.000	0.000
211	1	211	GLU	-1	-0.842	-0.888	34.209	-0.056	-0.056	0.000	0.000	0.000	0.000
212	1	212	GLU	-1	-0.911	-0.970	37.609	-0.051	-0.051	0.000	0.000	0.000	0.000
213	1	213	VAL	0	-0.091	-0.039	32.826	0.002	0.002	0.000	0.000	0.000	0.000
214	1	214	GLU	-1	-0.827	-0.913	35.797	-0.075	-0.075	0.000	0.000	0.000	0.000
215	1	215	VAL	0	-0.007	-0.002	37.832	0.004	0.004	0.000	0.000	0.000	0.000
216	1	216	VAL	0	0.025	0.011	41.209	-0.001	-0.001	0.000	0.000	0.000	0.000
217	1	217	LEU	0	-0.020	-0.011	43.089	0.000	0.000	0.000	0.000	0.000	0.000
218	1	218	LYS	1	0.889	0.932	46.546	0.039	0.039	0.000	0.000	0.000	0.000
219	1	219	PRO	0	-0.013	-0.017	50.335	-0.001	-0.001	0.000	0.000	0.000	0.000
220	1	220	GLU	-1	-0.852	-0.939	52.433	-0.035	-0.035	0.000	0.000	0.000	0.000
221	1	221	GLU	-1	-0.857	-0.904	48.491	-0.040	-0.040	0.000	0.000	0.000	0.000
222	1	222	LEU	0	-0.040	-0.031	46.734	-0.003	-0.003	0.000	0.000	0.000	0.000
223	1	223	ARG	1	0.843	0.903	50.116	0.044	0.044	0.000	0.000	0.000	0.000
224	1	224	ILE	0	0.002	-0.008	49.908	-0.002	-0.002	0.000	0.000	0.000	0.000
225	1	225	ASP	-1	-0.767	-0.826	51.203	-0.042	-0.042	0.000	0.000	0.000	0.000
226	1	226	VAL	0	-0.017	-0.020	51.520	-0.002	-0.002	0.000	0.000	0.000	0.000
227	1	227	MET	0	-0.026	0.001	50.140	0.001	0.001	0.000	0.000	0.000	0.000
228	1	228	ARG	1	0.926	0.963	53.309	0.041	0.041	0.000	0.000	0.000	0.000
229	1	229	ALA	0	0.023	0.016	50.621	0.001	0.001	0.000	0.000	0.000	0.000
230	1	230	SER	0	0.014	0.001	51.984	0.001	0.001	0.000	0.000	0.000	0.000
231	1	231	GLY	0	0.007	0.023	55.043	-0.001	-0.001	0.000	0.000	0.000	0.000
232	1	232	PRO	0	0.022	-0.007	56.337	0.001	0.001	0.000	0.000	0.000	0.000
233	1	233	GLY	0	0.011	0.031	59.266	0.001	0.001	0.000	0.000	0.000	0.000
234	1	234	GLY	0	-0.030	-0.033	62.218	0.001	0.001	0.000	0.000	0.000	0.000
235	1	235	GLN	0	-0.011	-0.010	58.849	-0.002	-0.002	0.000	0.000	0.000	0.000
236	1	236	GLY	0	-0.010	0.000	61.865	0.000	0.000	0.000	0.000	0.000	0.000
237	1	237	VAL	0	0.015	-0.003	60.044	0.001	0.001	0.000	0.000	0.000	0.000
238	1	238	ASN	0	0.026	0.008	56.961	0.001	0.001	0.000	0.000	0.000	0.000
239	1	239	THR	0	0.019	0.020	58.392	-0.001	-0.001	0.000	0.000	0.000	0.000
240	1	240	THR	0	-0.081	-0.047	57.687	0.000	0.000	0.000	0.000	0.000	0.000
241	1	241	ASP	-1	-0.779	-0.882	53.087	-0.044	-0.044	0.000	0.000	0.000	0.000
242	1	242	SER	0	-0.131	-0.108	50.813	0.000	0.000	0.000	0.000	0.000	0.000
243	1	243	ALA	0	0.038	0.046	48.760	-0.001	-0.001	0.000	0.000	0.000	0.000
244	1	244	VAL	0	-0.045	-0.026	47.351	0.003	0.003	0.000	0.000	0.000	0.000
245	1	245	ARG	1	0.855	0.893	46.362	0.048	0.048	0.000	0.000	0.000	0.000
246	1	246	VAL	0	0.012	0.020	45.179	0.003	0.003	0.000	0.000	0.000	0.000
247	1	247	VAL	0	-0.011	-0.012	46.060	-0.003	-0.003	0.000	0.000	0.000	0.000
248	1	248	HIS	0	0.038	0.005	43.965	0.003	0.003	0.000	0.000	0.000	0.000
249	1	249	LEU	0	-0.016	-0.014	46.165	-0.001	-0.001	0.000	0.000	0.000	0.000
250	1	250	PRO	0	-0.001	0.004	45.746	0.000	0.000	0.000	0.000	0.000	0.000
251	1	251	THR	0	-0.006	0.006	41.631	0.000	0.000	0.000	0.000	0.000	0.000
252	1	252	GLY	0	-0.007	0.010	43.547	-0.002	-0.002	0.000	0.000	0.000	0.000
253	1	253	ILE	0	-0.028	0.001	38.854	-0.001	-0.001	0.000	0.000	0.000	0.000
254	1	254	THR	0	0.005	-0.003	42.737	0.003	0.003	0.000	0.000	0.000	0.000
255	1	255	VAL	0	-0.030	-0.009	40.132	-0.004	-0.004	0.000	0.000	0.000	0.000
256	1	256	THR	0	-0.005	-0.004	42.759	0.004	0.004	0.000	0.000	0.000	0.000
257	1	257	CYS	0	-0.046	0.017	42.236	-0.003	-0.003	0.000	0.000	0.000	0.000
258	1	258	GLN	0	-0.051	-0.057	43.860	0.005	0.005	0.000	0.000	0.000	0.000
259	1	259	THR	0	0.016	-0.003	40.717	0.002	0.002	0.000	0.000	0.000	0.000
260	1	260	THR	0	-0.021	-0.013	43.614	0.001	0.001	0.000	0.000	0.000	0.000
261	1	261	ARG	1	1.026	1.010	46.578	0.041	0.041	0.000	0.000	0.000	0.000
262	1	262	SER	0	-0.020	0.001	48.031	0.002	0.002	0.000	0.000	0.000	0.000
263	1	263	GLN	0	0.101	0.057	48.913	-0.001	-0.001	0.000	0.000	0.000	0.000
264	1	264	ILE	0	-0.010	-0.017	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
265	1	265	LYS	1	0.996	0.999	45.336	0.049	0.049	0.000	0.000	0.000	0.000
266	1	266	ASN	0	0.013	0.012	44.862	-0.004	-0.004	0.000	0.000	0.000	0.000
267	1	267	LYS	1	0.905	0.946	45.061	0.040	0.040	0.000	0.000	0.000	0.000
268	1	268	GLU	-1	-0.884	-0.925	42.554	-0.057	-0.057	0.000	0.000	0.000	0.000
269	1	269	LEU	0	0.053	0.021	38.254	-0.002	-0.002	0.000	0.000	0.000	0.000
270	1	270	ALA	0	-0.010	-0.014	40.559	-0.003	-0.003	0.000	0.000	0.000	0.000
271	1	271	LEU	0	-0.019	-0.023	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
272	1	272	LYS	1	0.818	0.901	37.476	0.063	0.063	0.000	0.000	0.000	0.000
273	1	273	ILE	0	0.024	0.012	36.051	-0.003	-0.003	0.000	0.000	0.000	0.000
274	1	274	LEU	0	-0.060	-0.028	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
275	1	275	LYS	1	0.806	0.897	38.894	0.060	0.060	0.000	0.000	0.000	0.000
276	1	276	ALA	0	0.099	0.061	33.682	-0.001	-0.001	0.000	0.000	0.000	0.000
277	1	277	ARG	1	0.880	0.927	34.289	0.076	0.076	0.000	0.000	0.000	0.000
278	1	278	LEU	0	-0.041	-0.013	35.975	0.000	0.000	0.000	0.000	0.000	0.000
279	1	279	TYR	0	0.016	0.023	30.327	-0.002	-0.002	0.000	0.000	0.000	0.000
280	1	280	GLU	-1	-0.821	-0.890	29.146	-0.117	-0.117	0.000	0.000	0.000	0.000
281	1	281	LEU	0	-0.037	-0.010	32.223	-0.001	-0.001	0.000	0.000	0.000	0.000
282	1	282	GLU	-1	-0.826	-0.924	34.536	-0.059	-0.059	0.000	0.000	0.000	0.000
283	1	283	ARG	1	0.826	0.901	24.628	0.130	0.130	0.000	0.000	0.000	0.000
284	1	284	LYS	1	0.914	0.937	29.774	0.096	0.096	0.000	0.000	0.000	0.000
285	1	285	LYS	1	0.798	0.897	30.828	0.059	0.059	0.000	0.000	0.000	0.000
286	1	286	ARG	1	0.841	0.893	28.064	0.083	0.083	0.000	0.000	0.000	0.000
287	1	287	GLU	-1	-0.811	-0.878	26.422	-0.093	-0.093	0.000	0.000	0.000	0.000
288	1	288	GLU	-1	-0.861	-0.926	29.164	-0.088	-0.088	0.000	0.000	0.000	0.000
289	1	289	GLU	-1	-0.891	-0.949	31.489	-0.053	-0.053	0.000	0.000	0.000	0.000
290	1	290	LEU	0	-0.016	-0.011	26.825	0.005	0.005	0.000	0.000	0.000	0.000
291	1	291	LYS	1	0.795	0.914	27.655	0.092	0.092	0.000	0.000	0.000	0.000
292	1	292	ALA	0	0.028	0.021	30.356	0.004	0.004	0.000	0.000	0.000	0.000
293	1	293	LEU	0	-0.059	-0.019	31.094	0.005	0.005	0.000	0.000	0.000	0.000
294	1	294	ARG	1	0.910	0.943	29.357	0.026	0.026	0.000	0.000	0.000	0.000
295	1	295	GLY	0	0.009	0.010	28.718	-0.002	-0.002	0.000	0.000	0.000	0.000
296	1	296	GLU	-1	-0.965	-0.980	29.568	-0.039	-0.039	0.000	0.000	0.000	0.000
297	1	297	VAL	0	-0.011	-0.007	29.149	0.000	0.000	0.000	0.000	0.000	0.000
298	1	298	ARG	1	0.856	0.936	24.239	0.109	0.109	0.000	0.000	0.000	0.000
299	1	299	PRO	0	0.047	0.043	24.085	-0.001	-0.001	0.000	0.000	0.000	0.000
300	1	300	ILE	0	0.013	-0.006	19.258	0.000	0.000	0.000	0.000	0.000	0.000
301	1	301	GLU	-1	-0.873	-0.942	21.617	-0.121	-0.121	0.000	0.000	0.000	0.000
302	1	302	TRP	0	-0.017	-0.022	18.760	-0.002	-0.002	0.000	0.000	0.000	0.000
303	1	303	GLY	0	0.020	0.012	24.140	0.001	0.001	0.000	0.000	0.000	0.000
304	1	304	SER	0	-0.020	0.000	25.326	0.003	0.003	0.000	0.000	0.000	0.000
305	1	305	GLN	0	-0.012	-0.034	24.883	0.003	0.003	0.000	0.000	0.000	0.000
306	1	306	ILE	0	0.000	0.025	21.227	-0.005	-0.005	0.000	0.000	0.000	0.000
307	1	307	ARG	1	0.805	0.857	18.953	0.251	0.251	0.000	0.000	0.000	0.000
308	1	308	SER	0	-0.098	-0.049	22.447	0.027	0.027	0.000	0.000	0.000	0.000
309	1	309	TYR	0	0.075	0.040	23.847	-0.021	-0.021	0.000	0.000	0.000	0.000
310	1	310	VAL	0	-0.021	-0.012	25.920	0.013	0.013	0.000	0.000	0.000	0.000
311	1	311	LEU	0	0.076	0.033	28.348	-0.002	-0.002	0.000	0.000	0.000	0.000
312	1	312	ASP	-1	-0.791	-0.861	30.476	-0.106	-0.106	0.000	0.000	0.000	0.000
313	1	313	LYS	1	0.874	0.930	28.196	0.116	0.116	0.000	0.000	0.000	0.000
314	1	314	ASN	0	0.021	0.015	27.440	-0.001	-0.001	0.000	0.000	0.000	0.000
315	1	315	TYR	0	-0.005	0.010	22.548	-0.004	-0.004	0.000	0.000	0.000	0.000
316	1	316	VAL	0	0.027	0.024	21.190	0.014	0.014	0.000	0.000	0.000	0.000
317	1	317	LYS	1	0.838	0.910	16.465	0.290	0.290	0.000	0.000	0.000	0.000
318	1	318	ASP	-1	-0.714	-0.831	16.569	-0.297	-0.297	0.000	0.000	0.000	0.000
319	1	319	HIS	0	-0.069	-0.054	16.987	-0.033	-0.033	0.000	0.000	0.000	0.000
320	1	320	ARG	1	0.740	0.865	16.730	0.292	0.292	0.000	0.000	0.000	0.000
321	1	321	THR	0	-0.009	-0.025	11.842	-0.022	-0.022	0.000	0.000	0.000	0.000
322	1	322	GLY	0	-0.015	0.013	12.091	-0.059	-0.059	0.000	0.000	0.000	0.000
323	1	323	LEU	0	0.034	0.031	12.851	0.027	0.027	0.000	0.000	0.000	0.000
324	1	324	MET	0	-0.054	-0.038	14.383	0.057	0.057	0.000	0.000	0.000	0.000
325	1	325	ARG	1	0.776	0.852	17.277	0.267	0.267	0.000	0.000	0.000	0.000
326	1	326	HIS	0	-0.035	-0.045	19.769	0.014	0.014	0.000	0.000	0.000	0.000
327	1	327	ASP	-1	-0.753	-0.825	21.848	-0.222	-0.222	0.000	0.000	0.000	0.000
328	1	328	PRO	0	-0.021	-0.012	24.598	-0.004	-0.004	0.000	0.000	0.000	0.000
329	1	329	GLU	-1	-0.858	-0.945	25.979	-0.153	-0.153	0.000	0.000	0.000	0.000
330	1	330	ASN	0	-0.012	-0.017	24.107	0.016	0.016	0.000	0.000	0.000	0.000
331	1	331	VAL	0	-0.037	-0.008	21.819	-0.001	-0.001	0.000	0.000	0.000	0.000
332	1	332	LEU	0	0.000	-0.027	24.406	0.002	0.002	0.000	0.000	0.000	0.000
333	1	333	ASP	-1	-0.846	-0.886	27.891	-0.127	-0.127	0.000	0.000	0.000	0.000
334	1	334	GLY	0	0.044	0.022	26.131	0.004	0.004	0.000	0.000	0.000	0.000
335	1	335	ASP	-1	-0.866	-0.917	21.128	-0.257	-0.257	0.000	0.000	0.000	0.000
336	1	336	LEU	0	0.014	-0.011	20.661	-0.015	-0.015	0.000	0.000	0.000	0.000
337	1	337	MET	0	0.030	0.015	16.680	-0.018	-0.018	0.000	0.000	0.000	0.000
338	1	338	ASP	-1	-0.824	-0.904	14.205	-0.446	-0.446	0.000	0.000	0.000	0.000
339	1	339	LEU	0	-0.028	-0.022	14.040	-0.060	-0.060	0.000	0.000	0.000	0.000
340	1	340	ILE	0	-0.009	0.010	15.940	-0.016	-0.016	0.000	0.000	0.000	0.000
341	1	341	TRP	0	0.025	0.012	11.338	-0.023	-0.023	0.000	0.000	0.000	0.000
342	1	342	ALA	0	0.094	0.051	10.780	-0.037	-0.037	0.000	0.000	0.000	0.000
343	1	343	GLY	0	-0.007	0.003	11.813	0.013	0.013	0.000	0.000	0.000	0.000
344	1	344	LEU	0	-0.032	-0.024	13.402	0.038	0.038	0.000	0.000	0.000	0.000
345	1	345	GLU	-1	-0.832	-0.900	7.090	-1.382	-1.382	0.000	0.000	0.000	0.000
346	1	346	TRP	0	-0.043	-0.018	10.594	0.076	0.076	0.000	0.000	0.000	0.000
347	1	347	LYS	1	0.828	0.889	12.406	0.305	0.305	0.000	0.000	0.000	0.000
348	1	348	ALA	0	0.022	0.037	10.741	0.052	0.052	0.000	0.000	0.000	0.000
349	1	349	GLY	0	-0.007	-0.011	10.076	0.049	0.049	0.000	0.000	0.000	0.000
350	1	350	ARG	1	0.826	0.913	10.680	0.290	0.290	0.000	0.000	0.000	0.000
351	1	351	ARG	1	0.866	0.952	14.072	0.346	0.346	0.000	0.000	0.000	0.000

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