FMO DATABASE

FMODB ID: R8K28

Calculation Name: 2D1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R1S4

Base Structure: X-ray

Registration Date: 2023-09-23

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2487835.385239
FMO2-HF: Nuclear repulsion	2387800.17266
FMO2-HF: Total energy	-100035.212579
FMO2-MP2: Total energy	-100321.570116

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:-2:ALA)

Summations of interaction energy for fragment #1(A:-2:ALA)

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.
-2.687	1.323	3.17	-3.091	-4.088	-0.004

Interaction energy analysis for fragmet #1(A:-2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.025

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	0	HIS	0	0.014	-0.002	3.876	-1.139	0.127	-0.015	-0.673	-0.579	0.002
4	A	1	MET	0	0.029	0.019	6.427	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.798	-0.905	2.365	0.778	1.185	2.248	-1.338	-1.316	-0.004
6	A	3	ALA	0	0.010	0.009	4.344	-0.169	-0.050	-0.001	-0.022	-0.095	0.000
7	A	4	VAL	0	-0.040	-0.014	5.460	0.118	0.118	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.062	0.035	7.162	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.740	-0.823	4.802	-0.542	-0.542	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.831	0.921	7.992	0.481	0.481	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.834	-0.902	10.991	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	9	CYS	0	-0.059	-0.028	10.719	0.023	0.023	0.000	0.000	0.000	0.000
13	A	10	SER	0	-0.059	-0.045	11.007	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.008	0.006	13.558	0.009	0.009	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.013	-0.001	15.313	0.010	0.010	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.051	0.022	16.259	0.007	0.007	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.020	-0.010	17.487	0.002	0.002	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.012	0.019	19.349	0.006	0.006	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.008	-0.016	20.681	0.008	0.008	0.000	0.000	0.000	0.000
20	A	17	GLN	0	-0.035	-0.038	21.480	0.007	0.007	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.022	-0.012	23.215	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.046	0.026	25.107	0.003	0.003	0.000	0.000	0.000	0.000
23	A	20	ILE	0	-0.040	-0.020	25.086	0.004	0.004	0.000	0.000	0.000	0.000
24	A	21	SER	0	-0.014	-0.002	27.025	0.001	0.001	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.887	-0.943	28.747	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	23	MET	0	-0.076	-0.034	29.497	0.004	0.004	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.785	0.883	27.752	0.042	0.042	0.000	0.000	0.000	0.000
28	A	25	GLY	0	0.013	0.013	32.888	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	SER	0	-0.060	-0.040	34.762	0.002	0.002	0.000	0.000	0.000	0.000
30	A	27	TYR	0	0.015	0.014	34.297	0.003	0.003	0.000	0.000	0.000	0.000
31	A	28	PRO	0	0.090	0.035	39.333	0.002	0.002	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.006	0.009	40.628	0.001	0.001	0.000	0.000	0.000	0.000
33	A	30	TRP	0	0.027	0.007	38.598	0.002	0.002	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.812	-0.908	42.637	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.856	-0.905	45.656	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	33	PHE	0	0.011	0.005	46.705	0.001	0.001	0.000	0.000	0.000	0.000
37	A	34	ILE	0	0.043	0.019	46.040	0.001	0.001	0.000	0.000	0.000	0.000
38	A	35	ASN	0	-0.005	0.009	49.671	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.807	0.871	50.357	0.017	0.017	0.000	0.000	0.000	0.000
40	A	37	ALA	0	0.043	0.029	52.210	0.001	0.001	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.060	0.028	53.779	0.001	0.001	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.856	0.926	54.503	0.014	0.014	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.020	0.013	56.338	0.000	0.000	0.000	0.000	0.000	0.000
44	A	41	GLN	0	0.000	-0.012	57.695	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.026	-0.019	59.572	0.000	0.000	0.000	0.000	0.000	0.000
46	A	43	GLN	0	0.013	-0.005	61.743	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.022	0.038	60.123	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.948	0.976	63.509	0.007	0.007	0.000	0.000	0.000	0.000
49	A	46	THR	0	-0.021	-0.021	65.428	0.000	0.000	0.000	0.000	0.000	0.000
50	A	47	THR	0	-0.016	-0.018	66.534	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.007	0.007	66.887	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.024	-0.002	69.497	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.004	-0.002	71.744	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.013	0.005	71.871	0.000	0.000	0.000	0.000	0.000	0.000
55	A	52	ALA	0	0.005	0.005	73.567	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.010	0.005	75.378	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	PHE	0	-0.013	-0.005	76.584	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.014	-0.001	75.285	0.000	0.000	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.833	-0.899	79.201	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.053	-0.014	81.527	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	PHE	0	-0.029	-0.016	81.338	0.000	0.000	0.000	0.000	0.000	0.000
62	A	59	GLN	0	0.035	-0.016	83.156	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	LYS	1	0.870	0.931	84.515	0.002	0.002	0.000	0.000	0.000	0.000
64	A	61	VAL	0	-0.021	-0.004	86.669	0.000	0.000	0.000	0.000	0.000	0.000
65	A	62	ALA	0	0.035	0.025	86.393	0.000	0.000	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.838	-0.899	88.473	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	64	MET	0	-0.033	-0.014	90.786	0.000	0.000	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.009	0.013	91.151	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	THR	0	0.000	-0.006	90.974	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.077	-0.049	93.660	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.064	-0.039	96.228	0.000	0.000	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.946	0.953	98.575	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.067	0.038	99.746	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.088	0.046	97.073	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.041	-0.020	95.116	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.862	0.948	94.147	0.001	0.001	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.844	-0.898	93.118	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	ILE	0	0.022	0.016	89.746	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	GLY	0	0.024	0.001	89.227	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	SER	0	-0.021	-0.016	88.803	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.014	0.008	86.654	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.014	-0.006	84.858	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	THR	0	0.017	0.008	83.909	0.000	0.000	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.802	0.877	83.308	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	MET	0	-0.007	0.016	79.235	0.000	0.000	0.000	0.000	0.000	0.000
86	A	83	CYS	0	-0.043	-0.013	79.208	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.001	-0.004	78.893	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.830	0.914	73.492	0.000	0.000	0.000	0.000	0.000	0.000
89	A	86	HIS	0	-0.005	-0.028	74.674	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.823	0.901	74.145	0.002	0.002	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.056	-0.033	72.237	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	ILE	0	0.014	0.005	69.520	0.000	0.000	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.756	-0.866	69.393	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.031	-0.017	69.499	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	LYS	1	0.904	0.926	66.294	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.009	0.012	64.611	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.812	0.884	64.772	0.002	0.002	0.000	0.000	0.000	0.000
98	A	95	GLN	0	-0.060	-0.024	63.558	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	PHE	0	0.033	0.020	58.299	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.022	-0.018	59.883	0.000	0.000	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.002	-0.008	60.270	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.051	0.021	57.446	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	LEU	0	-0.012	-0.002	54.565	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.025	-0.019	54.803	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.889	-0.950	54.702	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	CYS	0	-0.077	-0.038	53.118	0.001	0.001	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.022	-0.010	48.828	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	ILE	0	-0.039	-0.016	49.995	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	ASN	0	0.033	0.015	50.383	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	PRO	0	-0.008	-0.006	48.749	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.012	0.001	44.214	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.019	-0.019	45.320	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.905	-0.946	45.807	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	111	GLN	0	-0.057	-0.023	40.329	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	MET	0	-0.044	-0.011	40.892	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.898	-0.950	39.250	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.798	-0.882	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	115	TRP	0	0.006	0.000	36.706	0.000	0.000	0.000	0.000	0.000	0.000
119	A	116	LYS	1	0.867	0.950	35.113	0.017	0.017	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.766	0.860	34.035	0.004	0.004	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.008	0.005	32.667	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.023	0.017	30.644	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	ASN	0	0.034	0.006	29.137	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.070	-0.036	28.736	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.026	0.008	25.565	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.786	-0.874	24.606	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.870	0.928	23.440	0.014	0.014	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.850	-0.900	23.624	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	126	HIS	0	-0.052	-0.036	17.221	0.005	0.005	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.042	0.019	19.071	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	128	LYS	1	0.786	0.889	18.771	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	129	GLU	-1	-0.762	-0.880	18.463	0.033	0.033	0.000	0.000	0.000	0.000
133	A	130	TYR	0	0.080	0.049	12.357	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.946	0.975	13.720	0.061	0.061	0.000	0.000	0.000	0.000
135	A	132	LYS	1	0.765	0.863	14.316	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.055	0.033	12.436	0.009	0.009	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.831	0.876	6.160	0.392	0.392	0.000	0.000	0.000	0.000
138	A	135	GLN	0	-0.006	0.008	9.504	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.777	-0.879	11.179	0.193	0.193	0.000	0.000	0.000	0.000
140	A	137	ILE	0	0.060	0.046	5.111	0.053	0.053	0.000	0.000	0.000	0.000
141	A	138	LYS	1	0.900	0.963	6.308	0.061	0.061	0.000	0.000	0.000	0.000
142	A	139	LYS	1	0.799	0.886	8.188	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.882	0.940	7.519	-0.508	-0.508	0.000	0.000	0.000	0.000
144	A	141	SER	0	0.028	0.013	3.898	-0.345	-0.111	0.000	-0.062	-0.172	0.000
145	A	142	SER	0	-0.066	-0.047	5.272	0.066	0.062	-0.001	0.000	0.004	0.000
146	A	143	ASP	-1	-0.885	-0.949	8.766	0.255	0.255	0.000	0.000	0.000	0.000
147	A	144	THR	0	0.055	0.022	5.023	0.063	0.063	0.000	0.000	0.000	0.000
148	A	145	LEU	0	-0.021	0.000	7.372	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.809	0.890	8.446	-0.147	-0.147	0.000	0.000	0.000	0.000
150	A	147	LEU	0	0.031	0.015	10.621	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.033	0.022	5.320	-0.413	-0.413	0.000	0.000	0.000	0.000
152	A	149	LYS	1	0.910	0.963	10.675	0.002	0.002	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.932	0.963	13.307	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.056	0.038	13.412	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.829	0.897	12.567	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.959	0.992	16.950	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	154	VAL	0	0.025	0.003	19.290	0.012	0.012	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.883	-0.947	21.404	0.060	0.060	0.000	0.000	0.000	0.000
159	A	156	ALA	0	-0.058	-0.024	23.068	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	157	GLN	0	0.077	0.035	24.128	0.017	0.017	0.000	0.000	0.000	0.000
161	A	158	GLY	0	0.031	0.044	20.195	0.018	0.018	0.000	0.000	0.000	0.000
162	A	159	ARG	1	0.817	0.868	18.099	-0.222	-0.222	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.026	0.034	19.609	0.020	0.020	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.832	-0.918	20.384	0.210	0.210	0.000	0.000	0.000	0.000
165	A	162	ILE	0	-0.052	-0.028	15.365	0.027	0.027	0.000	0.000	0.000	0.000
166	A	163	GLN	0	-0.093	-0.051	11.996	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	164	PRO	0	0.108	0.054	14.094	0.096	0.096	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.023	0.002	14.824	0.060	0.060	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.043	-0.023	8.343	0.079	0.079	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.820	-0.908	9.799	0.951	0.951	0.000	0.000	0.000	0.000
171	A	168	SER	0	0.003	-0.011	10.629	0.165	0.165	0.000	0.000	0.000	0.000
172	A	169	ALA	0	-0.049	-0.023	9.004	0.042	0.042	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.017	-0.017	4.704	0.233	0.333	-0.001	-0.011	-0.088	0.000
174	A	171	GLN	0	-0.022	-0.009	6.656	0.438	0.438	0.000	0.000	0.000	0.000
175	A	172	ASP	-1	-0.738	-0.857	9.086	0.546	0.546	0.000	0.000	0.000	0.000
176	A	173	VAL	0	-0.036	-0.021	2.333	-1.177	-0.557	0.741	-0.482	-0.878	0.001
177	A	174	ASN	0	0.005	0.000	5.814	-0.474	-0.474	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.808	-0.895	6.765	0.387	0.387	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.760	0.875	7.781	-0.593	-0.593	0.000	0.000	0.000	0.000
180	A	177	TYR	0	-0.043	-0.048	2.914	-1.755	-0.487	0.199	-0.503	-0.964	-0.003
181	A	178	LEU	0	0.042	0.026	7.987	-0.152	-0.152	0.000	0.000	0.000	0.000
182	A	179	LEU	0	-0.016	-0.005	11.129	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.042	-0.005	9.275	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.813	-0.918	11.588	0.104	0.104	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.862	-0.930	13.274	0.103	0.103	0.000	0.000	0.000	0.000
186	A	183	THR	0	-0.086	-0.049	15.436	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.820	-0.907	14.423	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.843	0.910	15.966	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	186	GLN	0	0.004	-0.006	19.395	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.036	-0.001	20.060	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.044	0.017	20.581	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	189	ARG	1	0.934	0.977	23.116	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.868	0.912	23.208	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	191	ALA	0	0.022	0.024	25.830	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	192	LEU	0	0.051	0.027	26.375	0.000	0.000	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.078	-0.032	29.146	0.001	0.001	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.831	-0.906	30.867	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.889	-0.962	30.757	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.939	0.964	33.186	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	197	GLY	0	0.038	0.019	35.030	0.001	0.001	0.000	0.000	0.000	0.000
201	A	198	ARG	1	0.841	0.920	34.484	0.015	0.015	0.000	0.000	0.000	0.000
202	A	199	PHE	0	0.053	0.017	36.010	0.000	0.000	0.000	0.000	0.000	0.000
203	A	200	CYS	0	-0.078	-0.045	38.920	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.013	0.002	40.228	0.001	0.001	0.000	0.000	0.000	0.000
205	A	202	PHE	0	0.038	0.019	42.552	0.000	0.000	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.016	-0.001	42.756	0.000	0.000	0.000	0.000	0.000	0.000
207	A	204	SER	0	-0.091	-0.057	44.787	0.001	0.001	0.000	0.000	0.000	0.000
208	A	205	MET	0	-0.001	0.023	45.187	0.000	0.000	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.015	0.011	48.560	0.000	0.000	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.881	0.923	46.900	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.017	0.010	51.570	0.000	0.000	0.000	0.000	0.000	0.000
212	A	209	VAL	0	-0.030	-0.003	53.554	0.000	0.000	0.000	0.000	0.000	0.000
213	A	210	ILE	0	0.021	0.002	53.279	0.000	0.000	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.924	-0.952	56.303	0.002	0.002	0.000	0.000	0.000	0.000
215	A	212	GLU	-1	-0.840	-0.916	58.268	0.001	0.001	0.000	0.000	0.000	0.000
216	A	213	GLU	-1	-0.931	-0.950	57.831	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	214	ILE	0	-0.007	0.000	56.967	0.000	0.000	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.040	-0.031	61.329	0.000	0.000	0.000	0.000	0.000	0.000
219	A	216	MET	0	-0.030	-0.016	63.557	0.000	0.000	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.015	0.008	62.222	0.000	0.000	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.013	-0.001	66.555	0.000	0.000	0.000	0.000	0.000	0.000
222	A	219	GLU	-1	-0.765	-0.844	69.277	0.000	0.000	0.000	0.000	0.000	0.000
223	A	220	ILE	0	0.006	0.005	67.445	0.000	0.000	0.000	0.000	0.000	0.000
224	A	221	THR	0	0.038	0.025	71.911	0.000	0.000	0.000	0.000	0.000	0.000
225	A	222	HIS	0	0.023	0.019	74.065	0.000	0.000	0.000	0.000	0.000	0.000
226	A	223	LEU	0	0.028	0.017	72.806	0.000	0.000	0.000	0.000	0.000	0.000
227	A	224	GLN	0	0.013	0.005	73.885	0.000	0.000	0.000	0.000	0.000	0.000
228	A	225	THR	0	0.005	0.007	77.470	0.000	0.000	0.000	0.000	0.000	0.000
229	A	226	ILE	0	-0.003	-0.017	79.351	0.000	0.000	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.062	-0.035	79.567	0.000	0.000	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.785	-0.873	81.576	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.806	-0.876	83.674	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	230	LEU	0	0.029	0.010	82.983	0.000	0.000	0.000	0.000	0.000	0.000
234	A	231	LYS	1	0.818	0.912	84.196	0.001	0.001	0.000	0.000	0.000	0.000
235	A	232	SER	0	-0.076	-0.050	86.980	0.000	0.000	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.025	-0.015	89.177	0.000	0.000	0.000	0.000	0.000	0.000
237	A	234	THR	0	-0.064	-0.053	88.861	0.000	0.000	0.000	0.000	0.000	0.000
238	A	235	MET	0	-0.019	-0.004	89.164	0.000	0.000	0.000	0.000	0.000	0.000
239	A	236	ASP	-1	-0.882	-0.934	93.172	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	237	PRO	0	0.027	0.015	93.194	0.000	0.000	0.000	0.000	0.000	0.000
241	A	238	HIS	0	-0.057	-0.017	96.127	0.000	0.000	0.000	0.000	0.000	0.000
242	A	239	LYS	1	0.852	0.916	99.241	0.001	0.001	0.000	0.000	0.000	0.000
243	A	240	LEU	0	0.013	0.011	100.096	0.000	0.000	0.000	0.000	0.000	0.000
244	A	241	PRO	0	0.034	0.029	97.720	0.000	0.000	0.000	0.000	0.000	0.000
245	A	242	SER	0	0.084	0.022	100.060	0.000	0.000	0.000	0.000	0.000	0.000
246	A	243	SER	0	-0.033	-0.024	97.885	0.000	0.000	0.000	0.000	0.000	0.000
247	A	244	SER	0	-0.018	-0.045	100.293	0.000	0.000	0.000	0.000	0.000	0.000
248	A	245	GLU	-1	-0.978	-0.953	102.632	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	246	GLN	0	-0.088	-0.043	103.214	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ALA)