FMO DATABASE

FMODB ID: N94ZQ

Calculation Name: 4LK5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LK5

Chain ID: A

ChEMBL ID:

UniProt ID: Q73WM1

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2663667.273989
FMO2-HF: Nuclear repulsion	2578122.804189
FMO2-HF: Total energy	-85544.4698
FMO2-MP2: Total energy	-85795.562821

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:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
-11.084	-2.96	2.392	-2.998	-7.515	-0.015

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.011

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	11	PRO	0	0.002	0.010	3.175	-2.631	-0.457	0.075	-1.045	-1.204	-0.002
4	A	12	VAL	0	0.029	-0.002	5.364	0.415	0.503	-0.001	-0.004	-0.082	0.000
5	A	13	ALA	0	-0.016	-0.004	7.693	0.006	0.006	0.000	0.000	0.000	0.000
6	A	14	GLY	0	-0.001	-0.012	11.281	0.044	0.044	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.035	-0.025	6.307	0.058	0.058	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.857	-0.898	8.347	-0.793	-0.793	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.004	-0.010	2.767	-0.487	0.032	0.311	-0.131	-0.698	0.001
10	A	18	THR	0	-0.046	-0.022	5.344	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	19	LEU	0	0.016	0.012	6.715	0.054	0.054	0.000	0.000	0.000	0.000
12	A	20	SER	0	0.004	-0.001	8.226	0.035	0.035	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.928	-0.957	12.007	-0.286	-0.286	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.021	0.008	12.599	0.035	0.035	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.035	-0.018	12.295	0.008	0.008	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.030	0.009	3.001	-0.583	-0.087	0.097	-0.095	-0.498	0.001
17	A	25	SER	0	0.000	-0.007	7.995	0.091	0.091	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.018	0.006	5.658	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	27	THR	0	-0.008	-0.008	8.156	0.146	0.146	0.000	0.000	0.000	0.000
20	A	28	ILE	0	0.001	0.013	10.447	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	29	ASN	0	-0.074	-0.066	12.325	0.107	0.107	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.898	0.939	14.588	0.297	0.297	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.027	0.011	17.213	0.028	0.028	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.907	-0.951	20.036	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.126	-0.056	19.829	0.016	0.016	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.024	-0.027	21.716	0.005	0.005	0.000	0.000	0.000	0.000
27	A	35	ASN	0	0.019	0.001	16.634	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	36	SER	0	0.034	0.054	17.492	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.015	0.002	13.516	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	38	THR	0	0.049	0.020	14.861	0.025	0.025	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.078	0.032	13.543	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	40	PRO	0	0.032	0.010	11.162	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.011	0.012	9.430	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.040	-0.024	9.263	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.007	-0.033	7.533	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	44	GLY	0	0.026	0.025	5.073	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	45	ILE	0	-0.034	-0.024	4.647	-0.569	-0.478	-0.001	-0.004	-0.086	0.000
38	A	46	ALA	0	0.008	0.004	6.550	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.834	-0.906	2.669	-0.823	-0.395	0.307	-0.172	-0.563	-0.001
40	A	48	ALA	0	-0.035	-0.009	2.641	-1.450	-0.174	0.618	-0.585	-1.309	0.000
41	A	49	MET	0	-0.024	-0.009	3.435	0.340	0.252	0.013	0.298	-0.223	0.000
42	A	50	GLU	-1	-0.840	-0.898	6.191	0.004	0.004	0.000	0.000	0.000	0.000
43	A	51	TYR	0	-0.093	-0.064	2.589	-3.741	-0.680	0.974	-1.250	-2.785	-0.014
44	A	52	ALA	0	0.017	0.006	4.693	0.094	0.173	-0.001	-0.010	-0.067	0.000
45	A	53	ALA	0	-0.034	-0.021	6.435	0.123	0.123	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.139	-0.077	7.083	0.160	0.160	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.780	-0.860	6.900	-0.706	-0.706	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.043	-0.018	9.002	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.926	-0.972	10.095	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.093	-0.044	7.647	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.865	0.932	10.873	0.329	0.329	0.000	0.000	0.000	0.000
52	A	60	VAL	0	-0.021	-0.005	13.063	0.037	0.037	0.000	0.000	0.000	0.000
53	A	61	VAL	0	0.020	0.015	9.250	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.890	0.945	10.915	0.416	0.416	0.000	0.000	0.000	0.000
55	A	63	ILE	0	0.014	0.011	10.021	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.040	0.002	12.112	0.066	0.066	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.010	0.019	13.458	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.010	0.026	15.914	0.026	0.026	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.013	0.008	17.519	0.014	0.014	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.952	0.962	21.170	0.148	0.148	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.052	0.019	21.651	0.015	0.015	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.033	0.030	15.624	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	71	SER	0	0.024	-0.021	16.881	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.015	-0.010	18.956	0.012	0.012	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.009	0.026	19.668	0.019	0.019	0.000	0.000	0.000	0.000
66	A	74	ALA	0	0.003	-0.003	18.546	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.027	-0.037	19.059	0.011	0.011	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.011	0.010	20.848	0.009	0.009	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.029	0.003	23.389	0.009	0.009	0.000	0.000	0.000	0.000
70	A	88	PRO	0	0.007	-0.017	20.135	0.000	0.000	0.000	0.000	0.000	0.000
71	A	89	PRO	0	-0.015	-0.005	20.704	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.780	-0.871	21.446	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.898	-0.946	16.627	0.001	0.001	0.000	0.000	0.000	0.000
74	A	92	ILE	0	-0.001	-0.007	16.421	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	93	ILE	0	0.003	0.009	16.586	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	94	LEU	0	-0.024	-0.007	16.514	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.763	-0.841	10.521	-0.155	-0.155	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.010	0.007	12.673	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	97	ASN	0	-0.015	-0.018	14.893	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	98	ARG	1	0.710	0.821	6.798	0.140	0.140	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.004	-0.006	9.698	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.016	-0.014	11.687	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	101	ARG	1	0.832	0.902	14.465	0.072	0.072	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.009	0.015	9.804	0.010	0.010	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.005	-0.004	11.115	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.021	-0.019	13.123	0.012	0.012	0.000	0.000	0.000	0.000
87	A	105	ALA	0	-0.014	-0.013	13.905	0.020	0.020	0.000	0.000	0.000	0.000
88	A	106	LEU	0	-0.002	0.021	9.799	0.018	0.018	0.000	0.000	0.000	0.000
89	A	107	PRO	0	-0.036	-0.015	12.210	0.015	0.015	0.000	0.000	0.000	0.000
90	A	108	HIS	0	-0.001	-0.020	11.452	0.030	0.030	0.000	0.000	0.000	0.000
91	A	109	PRO	0	-0.016	-0.014	14.966	0.001	0.001	0.000	0.000	0.000	0.000
92	A	110	VAL	0	0.009	0.012	12.426	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.018	-0.009	14.584	0.037	0.037	0.000	0.000	0.000	0.000
94	A	112	ALA	0	0.039	0.020	14.803	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	113	VAL	0	-0.050	-0.031	16.320	0.030	0.030	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.024	-0.027	18.128	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.068	0.024	19.665	0.019	0.019	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.016	-0.009	22.047	0.017	0.017	0.000	0.000	0.000	0.000
99	A	117	PRO	0	-0.064	-0.029	24.019	0.002	0.002	0.000	0.000	0.000	0.000
100	A	118	ALA	0	0.021	0.019	21.173	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.018	-0.023	22.016	0.018	0.018	0.000	0.000	0.000	0.000
102	A	120	GLY	0	0.007	0.002	21.844	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.040	0.007	17.324	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.025	0.025	17.811	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	123	VAL	0	-0.027	-0.013	18.762	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.021	-0.002	19.347	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	125	ILE	0	-0.009	0.002	13.567	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.010	0.003	16.547	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.035	-0.032	18.230	0.004	0.004	0.000	0.000	0.000	0.000
110	A	128	ALA	0	-0.010	0.015	16.449	0.015	0.015	0.000	0.000	0.000	0.000
111	A	129	CYS	0	-0.111	-0.045	15.391	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.743	-0.849	17.253	-0.212	-0.212	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.039	-0.018	18.830	0.021	0.021	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.008	0.001	19.161	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	133	LEU	0	0.002	0.009	20.344	0.020	0.020	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.019	0.003	21.903	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	135	SER	0	0.035	0.026	24.586	0.011	0.011	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.906	-0.963	26.380	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.054	-0.033	26.473	0.014	0.014	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.050	0.005	25.023	0.003	0.003	0.000	0.000	0.000	0.000
121	A	139	PHE	0	0.004	-0.010	26.543	0.012	0.012	0.000	0.000	0.000	0.000
122	A	140	PHE	0	0.029	0.011	22.512	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	141	MET	0	-0.012	-0.010	25.984	0.013	0.013	0.000	0.000	0.000	0.000
124	A	142	LEU	0	0.031	0.018	25.364	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.014	-0.032	26.431	0.008	0.008	0.000	0.000	0.000	0.000
126	A	144	PHE	0	0.037	0.030	22.741	0.005	0.005	0.000	0.000	0.000	0.000
127	A	145	THR	0	0.058	0.036	27.987	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	LYS	1	0.893	0.956	31.040	0.093	0.093	0.000	0.000	0.000	0.000
129	A	147	ILE	0	-0.031	-0.014	26.364	0.002	0.002	0.000	0.000	0.000	0.000
130	A	148	GLY	0	0.055	0.021	30.629	0.001	0.001	0.000	0.000	0.000	0.000
131	A	149	LEU	0	-0.056	-0.003	25.321	0.003	0.003	0.000	0.000	0.000	0.000
132	A	150	MET	0	-0.041	-0.014	26.758	0.004	0.004	0.000	0.000	0.000	0.000
133	A	151	PRO	0	-0.050	-0.046	25.506	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	152	ASP	-1	-0.783	-0.864	20.578	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.021	-0.012	18.650	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.060	0.012	19.389	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.041	-0.008	21.923	0.005	0.005	0.000	0.000	0.000	0.000
138	A	156	SER	0	-0.078	-0.081	24.221	0.007	0.007	0.000	0.000	0.000	0.000
139	A	157	ALA	0	-0.061	-0.030	25.020	0.008	0.008	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.003	-0.004	20.016	0.004	0.004	0.000	0.000	0.000	0.000
141	A	159	VAL	0	0.020	0.027	24.492	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	ALA	0	-0.037	-0.030	26.876	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.032	-0.009	26.343	0.004	0.004	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.009	0.030	26.385	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.018	-0.011	28.480	0.005	0.005	0.000	0.000	0.000	0.000
146	A	164	GLY	0	0.005	0.006	31.556	0.007	0.007	0.000	0.000	0.000	0.000
147	A	165	ARG	1	0.979	0.964	33.044	0.049	0.049	0.000	0.000	0.000	0.000
148	A	166	ILE	0	-0.023	-0.015	34.771	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	167	ARG	1	1.014	1.017	33.337	0.080	0.080	0.000	0.000	0.000	0.000
150	A	168	ALA	0	0.066	0.048	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	169	MET	0	-0.055	-0.041	31.988	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	170	GLN	0	-0.006	0.008	34.582	0.002	0.002	0.000	0.000	0.000	0.000
153	A	171	MET	0	0.001	-0.001	27.973	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.000	0.003	30.487	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.032	-0.027	31.600	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.067	-0.025	34.976	0.004	0.004	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.000	0.029	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.933	-0.981	32.146	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.827	0.912	30.608	0.100	0.100	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.056	0.049	29.592	0.003	0.003	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.016	0.002	29.751	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	180	ALA	0	0.083	0.026	28.193	0.003	0.003	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.015	-0.005	29.533	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	GLU	-1	-0.861	-0.935	32.841	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.019	0.006	28.100	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.013	-0.009	29.036	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	ALA	0	-0.033	-0.011	30.645	0.003	0.003	0.000	0.000	0.000	0.000
168	A	186	TRP	0	-0.115	-0.087	31.735	0.005	0.005	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.009	0.008	30.581	0.003	0.003	0.000	0.000	0.000	0.000
170	A	188	LEU	0	-0.035	-0.016	26.133	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.015	-0.007	24.438	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	190	THR	0	-0.009	-0.001	23.955	0.003	0.003	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.011	-0.018	25.693	0.010	0.010	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.015	0.002	26.200	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	193	TYR	0	0.000	0.004	24.293	0.003	0.003	0.000	0.000	0.000	0.000
176	A	194	PRO	0	0.074	0.034	28.891	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	195	ALA	0	-0.039	-0.024	28.191	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.952	-0.973	28.094	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	197	GLU	-1	-0.911	-0.960	29.175	-0.121	-0.121	0.000	0.000	0.000	0.000
180	A	198	PHE	0	-0.035	-0.017	21.193	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.877	-0.957	21.535	-0.215	-0.215	0.000	0.000	0.000	0.000
182	A	200	ALA	0	-0.002	0.012	22.722	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.815	-0.894	24.801	-0.143	-0.143	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.016	-0.019	19.262	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.860	-0.917	19.426	-0.279	-0.279	0.000	0.000	0.000	0.000
186	A	204	LYS	1	0.782	0.871	21.500	0.139	0.139	0.000	0.000	0.000	0.000
187	A	205	VAL	0	-0.054	-0.017	20.979	0.006	0.006	0.000	0.000	0.000	0.000
188	A	206	ILE	0	0.030	0.009	16.018	0.000	0.000	0.000	0.000	0.000	0.000
189	A	207	ALA	0	0.031	0.025	19.345	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.931	0.970	21.354	0.143	0.143	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.035	-0.032	18.497	0.011	0.011	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.011	0.009	16.279	0.008	0.008	0.000	0.000	0.000	0.000
193	A	211	SER	0	-0.066	-0.026	19.244	0.011	0.011	0.000	0.000	0.000	0.000
194	A	212	GLY	0	-0.006	0.002	21.652	0.018	0.018	0.000	0.000	0.000	0.000
195	A	213	PRO	0	-0.034	-0.022	21.825	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	214	ALA	0	0.092	0.039	17.961	0.003	0.003	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.019	0.006	19.242	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	216	ALA	0	-0.012	-0.018	21.191	0.005	0.005	0.000	0.000	0.000	0.000
199	A	217	PHE	0	0.009	0.018	19.837	0.008	0.008	0.000	0.000	0.000	0.000
200	A	218	ALA	0	0.066	0.054	17.968	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.919	0.941	19.224	0.081	0.081	0.000	0.000	0.000	0.000
202	A	220	THR	0	-0.047	-0.028	22.442	0.012	0.012	0.000	0.000	0.000	0.000
203	A	221	LYS	1	0.807	0.917	15.954	0.245	0.245	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.003	-0.008	17.378	0.007	0.007	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.039	-0.010	21.074	0.010	0.010	0.000	0.000	0.000	0.000
206	A	224	ILE	0	0.036	0.012	24.172	0.008	0.008	0.000	0.000	0.000	0.000
207	A	225	ASN	0	0.018	0.028	19.139	0.011	0.011	0.000	0.000	0.000	0.000
208	A	226	ALA	0	-0.030	-0.008	23.235	0.006	0.006	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.056	-0.026	25.125	0.008	0.008	0.000	0.000	0.000	0.000
210	A	228	THR	0	-0.060	-0.054	25.734	0.002	0.002	0.000	0.000	0.000	0.000
211	A	229	LEU	0	0.007	0.008	21.222	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	THR	0	-0.003	0.003	24.557	0.001	0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.825	-0.912	26.975	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.012	0.011	18.924	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.750	-0.870	20.630	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	234	PRO	0	-0.010	-0.006	22.899	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.017	-0.008	24.647	0.004	0.004	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.008	0.002	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.067	-0.034	22.414	0.002	0.002	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.857	0.909	24.550	0.053	0.053	0.000	0.000	0.000	0.000
221	A	239	GLU	-1	-0.746	-0.827	22.709	-0.103	-0.103	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.032	-0.008	21.521	0.001	0.001	0.000	0.000	0.000	0.000
223	A	241	ASP	-1	-0.908	-0.959	23.801	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	242	GLY	0	-0.018	-0.027	27.448	0.003	0.003	0.000	0.000	0.000	0.000
225	A	243	GLN	0	0.056	-0.012	23.710	0.011	0.011	0.000	0.000	0.000	0.000
226	A	244	SER	0	-0.045	-0.033	25.185	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	VAL	0	-0.025	-0.021	26.490	0.005	0.005	0.000	0.000	0.000	0.000
228	A	246	LEU	0	-0.006	0.015	28.988	0.002	0.002	0.000	0.000	0.000	0.000
229	A	247	LEU	0	0.014	0.004	23.427	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	248	LYS	1	0.729	0.886	26.614	0.026	0.026	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.010	-0.025	30.118	0.007	0.007	0.000	0.000	0.000	0.000
232	A	250	PRO	0	-0.018	-0.022	32.856	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	251	ASP	-1	-0.890	-0.943	34.790	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	252	PHE	0	0.008	0.009	26.233	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.021	-0.005	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.927	-0.970	32.909	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	255	GLY	0	-0.044	-0.019	32.365	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.039	-0.030	29.195	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	257	THR	0	-0.079	-0.021	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	258	ALA	0	-0.059	-0.020	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)