FMO DATABASE

FMODB ID: 4J34N

Calculation Name: 2FZ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FZ4

Chain ID: A

ChEMBL ID:

UniProt ID: O29889

Base Structure: X-ray

Registration Date: 2023-09-21

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2405902.686314
FMO2-HF: Nuclear repulsion	2325356.577297
FMO2-HF: Total energy	-80546.109017
FMO2-MP2: Total energy	-80784.963847

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:24:ILE)

Summations of interaction energy for fragment #1(A:24:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.884	-2.631	3.256	-3.518	-5.988	-0.02

Interaction energy analysis for fragmet #1(A:24:ILE)

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 : -0.001

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	26	GLU	-1	-0.874	-0.897	2.964	-5.431	-1.872	0.196	-1.691	-2.064	-0.003
4	A	27	ILE	0	0.002	-0.001	5.097	0.487	0.528	-0.001	-0.005	-0.035	0.000
5	A	28	TYR	0	-0.041	-0.029	8.822	0.069	0.069	0.000	0.000	0.000	0.000
6	A	29	TYR	0	0.002	-0.002	11.713	0.049	0.049	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.820	-0.890	15.491	-0.495	-0.495	0.000	0.000	0.000	0.000
8	A	31	ARG	1	0.882	0.944	18.287	0.307	0.307	0.000	0.000	0.000	0.000
9	A	32	GLY	0	0.096	0.055	21.102	0.019	0.019	0.000	0.000	0.000	0.000
10	A	33	THR	0	-0.098	-0.054	18.700	0.004	0.004	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.048	0.023	12.661	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	35	VAL	0	-0.064	-0.032	11.188	0.047	0.047	0.000	0.000	0.000	0.000
13	A	36	VAL	0	0.032	0.015	8.695	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	37	LYS	1	0.901	0.956	6.214	1.602	1.602	0.000	0.000	0.000	0.000
15	A	38	GLY	0	0.049	0.025	4.425	-1.105	-1.104	-0.001	-0.034	0.035	0.000
16	A	39	ASP	-1	-0.782	-0.885	4.988	-0.122	0.060	-0.001	-0.007	-0.173	0.000
17	A	40	ALA	0	-0.012	-0.003	7.413	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	41	HIS	0	-0.077	-0.041	10.378	0.133	0.133	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.046	0.043	11.134	0.053	0.053	0.000	0.000	0.000	0.000
20	A	43	PRO	0	0.030	0.004	13.261	0.052	0.052	0.000	0.000	0.000	0.000
21	A	44	HIS	0	-0.061	-0.043	16.803	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.012	0.034	14.688	0.004	0.004	0.000	0.000	0.000	0.000
23	A	46	LYS	1	0.939	0.967	16.637	0.334	0.334	0.000	0.000	0.000	0.000
24	A	47	PHE	0	0.022	0.010	13.624	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	48	ASP	-1	-0.814	-0.899	16.614	-0.309	-0.309	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.019	-0.002	17.708	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.854	0.936	19.545	0.374	0.374	0.000	0.000	0.000	0.000
28	A	51	SER	0	-0.019	-0.022	16.100	0.031	0.031	0.000	0.000	0.000	0.000
29	A	52	GLY	0	-0.030	-0.003	15.451	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.007	-0.007	11.865	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	54	TYR	0	0.013	0.019	11.541	0.127	0.127	0.000	0.000	0.000	0.000
32	A	55	ARG	1	0.732	0.838	13.968	0.439	0.439	0.000	0.000	0.000	0.000
33	A	56	ALA	0	0.051	0.029	16.362	0.061	0.061	0.000	0.000	0.000	0.000
34	A	57	LEU	0	0.000	0.006	18.017	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.070	0.022	18.241	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	59	PHE	0	-0.027	0.006	18.703	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	60	ARG	1	0.809	0.912	17.535	0.387	0.387	0.000	0.000	0.000	0.000
38	A	61	TYR	0	-0.028	-0.047	12.907	0.025	0.025	0.000	0.000	0.000	0.000
39	A	62	ARG	1	0.799	0.880	15.129	0.262	0.262	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.822	-0.910	16.275	-0.390	-0.390	0.000	0.000	0.000	0.000
41	A	64	ILE	0	-0.027	-0.020	11.352	0.000	0.000	0.000	0.000	0.000	0.000
42	A	65	ILE	0	0.019	0.024	10.764	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	66	GLU	-1	-0.818	-0.900	11.993	-0.360	-0.360	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.089	-0.044	10.304	0.129	0.129	0.000	0.000	0.000	0.000
45	A	68	PHE	0	0.012	-0.002	7.765	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.874	-0.944	9.564	-0.480	-0.480	0.000	0.000	0.000	0.000
47	A	70	SER	0	-0.080	-0.052	11.026	0.107	0.107	0.000	0.000	0.000	0.000
48	A	71	ASN	0	-0.128	-0.062	10.964	0.143	0.143	0.000	0.000	0.000	0.000
49	A	72	GLY	0	-0.003	-0.004	10.031	0.079	0.079	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.088	-0.034	5.193	0.140	0.140	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.908	-0.954	2.306	-0.981	-1.134	1.888	-0.464	-1.271	-0.002
52	A	75	PHE	0	-0.057	-0.071	2.819	-2.878	-1.006	0.942	-1.256	-1.557	-0.015
53	A	76	VAL	0	-0.006	-0.015	2.699	-0.183	0.570	0.234	-0.060	-0.927	0.000
54	A	77	ASP	-1	-0.741	-0.861	5.119	-0.938	-0.940	-0.001	-0.001	0.004	0.000
55	A	78	ASN	0	-0.047	-0.028	7.446	0.334	0.334	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.052	-0.033	10.490	0.144	0.144	0.000	0.000	0.000	0.000
57	A	80	ALA	0	-0.010	-0.013	13.022	0.120	0.120	0.000	0.000	0.000	0.000
58	A	81	ASP	-1	-0.890	-0.927	14.685	-0.428	-0.428	0.000	0.000	0.000	0.000
59	A	82	PRO	0	0.006	0.003	16.615	0.054	0.054	0.000	0.000	0.000	0.000
60	A	83	ILE	0	0.009	0.021	19.877	0.010	0.010	0.000	0.000	0.000	0.000
61	A	84	PRO	0	-0.009	-0.015	22.673	0.002	0.002	0.000	0.000	0.000	0.000
62	A	85	THR	0	-0.021	-0.022	23.919	0.018	0.018	0.000	0.000	0.000	0.000
63	A	86	PRO	0	-0.043	-0.004	25.419	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	87	TYR	0	-0.048	-0.038	27.766	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	88	PHE	0	-0.047	-0.038	28.938	0.007	0.007	0.000	0.000	0.000	0.000
66	A	89	ASP	-1	-0.840	-0.917	31.786	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.030	-0.011	34.602	0.007	0.007	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.942	-0.964	37.724	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	92	ILE	0	0.013	0.020	35.487	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	93	SER	0	-0.033	-0.029	39.517	0.002	0.002	0.000	0.000	0.000	0.000
71	A	94	LEU	0	-0.040	-0.005	38.444	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	95	ARG	1	0.889	0.937	42.911	0.076	0.076	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.736	-0.863	43.600	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	97	TYR	0	0.032	-0.006	43.116	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	98	GLN	0	-0.066	-0.026	41.497	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	99	GLU	-1	-0.797	-0.917	38.574	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.840	0.912	38.458	0.070	0.070	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.061	-0.035	37.903	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.059	0.046	33.356	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.868	-0.942	33.396	-0.106	-0.106	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.862	0.935	33.157	0.099	0.099	0.000	0.000	0.000	0.000
82	A	105	TRP	0	-0.038	-0.026	28.240	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	106	LEU	0	0.043	0.018	29.232	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	107	VAL	0	-0.065	-0.006	27.964	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.871	-0.941	25.723	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.834	0.934	23.640	0.184	0.184	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.876	0.939	21.328	0.313	0.313	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.001	0.012	27.210	0.005	0.005	0.000	0.000	0.000	0.000
89	A	112	CYS	0	-0.063	-0.018	30.888	0.001	0.001	0.000	0.000	0.000	0.000
90	A	113	ILE	0	-0.001	0.002	34.347	0.006	0.006	0.000	0.000	0.000	0.000
91	A	114	VAL	0	-0.007	0.005	37.103	0.001	0.001	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.014	-0.023	40.109	0.004	0.004	0.000	0.000	0.000	0.000
93	A	116	PRO	0	-0.022	0.008	43.180	0.001	0.001	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.033	-0.041	45.364	0.000	0.000	0.000	0.000	0.000	0.000
95	A	118	GLY	0	0.157	0.074	44.890	0.000	0.000	0.000	0.000	0.000	0.000
96	A	119	SER	0	0.034	0.005	44.392	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.009	-0.009	43.742	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	121	LYS	1	0.807	0.913	39.873	0.107	0.107	0.000	0.000	0.000	0.000
99	A	122	THR	0	0.004	0.001	39.164	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	123	HIS	0	0.049	0.022	39.948	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	124	VAL	0	0.029	0.014	36.318	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	125	ALA	0	-0.012	0.004	34.871	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	126	MET	0	0.008	0.019	34.199	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	127	ALA	0	0.024	0.009	34.830	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.012	-0.001	31.083	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	129	ILE	0	-0.044	-0.022	30.102	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	130	ASN	0	0.057	0.018	29.938	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.939	-0.955	29.689	-0.139	-0.139	0.000	0.000	0.000	0.000
109	A	132	LEU	0	-0.037	-0.008	25.086	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	133	SER	0	0.021	0.034	26.719	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	134	THR	0	-0.029	-0.021	21.918	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	135	PRO	0	-0.003	0.018	22.401	0.014	0.014	0.000	0.000	0.000	0.000
113	A	136	THR	0	-0.020	-0.044	25.102	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.039	0.003	27.361	0.010	0.010	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.011	0.001	29.144	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	VAL	0	-0.002	0.008	31.138	0.005	0.005	0.000	0.000	0.000	0.000
117	A	140	VAL	0	0.027	0.011	33.926	0.004	0.004	0.000	0.000	0.000	0.000
118	A	141	PRO	0	0.001	0.024	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	142	THR	0	0.002	-0.028	40.243	0.006	0.006	0.000	0.000	0.000	0.000
120	A	143	LEU	0	0.073	0.027	41.146	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.005	0.016	42.304	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.062	0.024	42.040	0.001	0.001	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.007	-0.006	38.622	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.778	-0.892	40.286	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	148	GLN	0	-0.046	-0.022	42.760	0.001	0.001	0.000	0.000	0.000	0.000
126	A	149	TRP	0	-0.008	-0.019	36.200	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.891	0.935	37.837	0.109	0.109	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.907	-0.926	39.523	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.822	0.908	40.840	0.099	0.099	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.012	-0.024	34.727	0.000	0.000	0.000	0.000	0.000	0.000
131	A	154	GLY	0	0.029	0.011	37.603	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	155	ILE	0	-0.037	-0.005	38.102	0.002	0.002	0.000	0.000	0.000	0.000
133	A	156	PHE	0	-0.004	-0.016	34.290	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	157	GLY	0	-0.015	0.007	35.501	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	158	GLU	-1	-0.951	-0.986	36.501	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.898	-0.947	34.600	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.066	-0.046	31.198	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	161	VAL	0	0.012	0.002	32.443	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	162	GLY	0	-0.044	-0.017	33.580	0.005	0.005	0.000	0.000	0.000	0.000
140	A	163	GLU	-1	-0.726	-0.826	34.433	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	164	PHE	0	0.006	0.008	30.077	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	165	SER	0	-0.013	-0.055	33.897	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	166	GLY	0	-0.047	-0.023	36.644	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	167	ARG	1	0.706	0.825	38.806	0.108	0.108	0.000	0.000	0.000	0.000
145	A	168	ILE	0	0.029	0.018	36.545	0.004	0.004	0.000	0.000	0.000	0.000
146	A	169	LYS	1	0.814	0.936	32.578	0.153	0.153	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.826	-0.895	32.344	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	171	LEU	0	-0.040	-0.039	26.026	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	172	LYS	1	0.835	0.924	28.857	0.135	0.135	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.022	0.013	27.201	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.040	0.047	28.214	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.017	0.013	29.803	0.006	0.006	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.004	0.004	31.703	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	177	SER	0	-0.040	-0.065	32.406	0.001	0.001	0.000	0.000	0.000	0.000
155	A	178	THR	0	-0.023	-0.026	34.437	0.002	0.002	0.000	0.000	0.000	0.000
156	A	179	TYR	0	0.020	-0.009	34.804	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.860	-0.914	34.819	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.004	0.001	33.621	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.026	0.017	30.840	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	183	TYR	0	-0.014	-0.005	30.154	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	184	VAL	0	-0.051	-0.032	30.755	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	185	ASN	0	-0.044	-0.016	29.325	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	ALA	0	0.081	0.048	26.496	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.906	-0.956	23.812	-0.272	-0.272	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.946	0.979	23.053	0.199	0.199	0.000	0.000	0.000	0.000
166	A	189	LEU	0	-0.010	-0.009	24.332	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.005	0.008	22.332	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	191	ASN	0	0.013	-0.014	16.724	0.033	0.033	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.831	0.912	19.003	0.320	0.320	0.000	0.000	0.000	0.000
170	A	193	PHE	0	0.011	0.002	21.647	0.016	0.016	0.000	0.000	0.000	0.000
171	A	194	MET	0	0.015	0.003	16.870	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	195	LEU	0	0.001	-0.003	21.941	0.001	0.001	0.000	0.000	0.000	0.000
173	A	196	LEU	0	-0.031	-0.021	25.445	0.006	0.006	0.000	0.000	0.000	0.000
174	A	197	ILE	0	0.006	0.004	27.613	0.008	0.008	0.000	0.000	0.000	0.000
175	A	198	PHE	0	0.001	-0.004	29.167	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.761	-0.869	33.822	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.903	-0.975	35.180	-0.145	-0.145	0.000	0.000	0.000	0.000
178	A	201	VAL	0	-0.012	-0.013	39.036	0.005	0.005	0.000	0.000	0.000	0.000
179	A	202	HIS	0	-0.055	-0.036	42.652	0.000	0.000	0.000	0.000	0.000	0.000
180	A	203	HIS	0	0.008	0.005	37.321	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.005	0.009	37.704	0.003	0.003	0.000	0.000	0.000	0.000
182	A	205	PRO	0	0.026	0.004	37.991	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	206	ALA	0	0.014	0.010	35.572	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.876	-0.954	34.463	-0.164	-0.164	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.060	-0.029	34.181	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	209	TYR	0	0.010	-0.006	31.468	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.005	0.002	30.302	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	211	GLN	0	0.003	0.009	29.267	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	212	ILE	0	-0.004	0.007	28.104	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.007	0.007	26.787	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	214	GLN	0	-0.041	-0.008	24.907	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	215	MET	0	0.014	0.009	23.068	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	216	SER	0	-0.004	0.008	22.404	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	217	ILE	0	0.047	0.022	16.356	0.000	0.000	0.000	0.000	0.000	0.000
195	A	218	ALA	0	-0.031	0.006	19.369	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.010	0.019	18.612	0.021	0.021	0.000	0.000	0.000	0.000
197	A	220	PHE	0	0.018	0.008	20.817	0.021	0.021	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.768	0.863	22.476	0.315	0.315	0.000	0.000	0.000	0.000
199	A	222	LEU	0	0.066	0.030	27.549	0.009	0.009	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.021	0.036	31.131	0.000	0.000	0.000	0.000	0.000	0.000
201	A	224	LEU	0	-0.009	-0.023	34.065	0.008	0.008	0.000	0.000	0.000	0.000
202	A	225	THR	0	0.027	0.012	37.486	0.004	0.004	0.000	0.000	0.000	0.000
203	A	226	ALA	0	-0.017	-0.010	41.068	0.001	0.001	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.016	-0.020	44.496	0.002	0.002	0.000	0.000	0.000	0.000
205	A	228	PHE	0	-0.098	-0.037	47.036	0.003	0.003	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.931	-0.949	47.031	-0.079	-0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ILE)