FMO DATABASE

FMODB ID: KG363

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2406727.97693
FMO2-HF: Nuclear repulsion	2326184.01438
FMO2-HF: Total energy	-80543.962549
FMO2-MP2: Total energy	-80783.036725

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.
-8.971	-4.168	4.305	-3.193	-5.914	-0.023

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 : -0.039 / q_NPA : -0.031

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	-0.885	-0.908	2.829	-6.167	-3.174	0.335	-1.334	-1.995	-0.009
4	A	27	ILE	0	-0.011	-0.007	5.071	0.755	0.801	-0.001	-0.006	-0.039	0.000
5	A	28	TYR	0	-0.012	-0.008	8.791	0.003	0.003	0.000	0.000	0.000	0.000
6	A	29	TYR	0	0.015	0.018	11.640	0.105	0.105	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.897	-0.959	15.421	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	31	ARG	1	0.883	0.959	18.138	0.266	0.266	0.000	0.000	0.000	0.000
9	A	32	GLY	0	0.092	0.050	20.948	0.025	0.025	0.000	0.000	0.000	0.000
10	A	33	THR	0	-0.114	-0.076	18.401	0.023	0.023	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.059	0.023	12.760	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	35	VAL	0	-0.052	-0.031	10.953	0.097	0.097	0.000	0.000	0.000	0.000
13	A	36	VAL	0	0.041	0.018	8.778	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	37	LYS	1	0.901	0.956	6.267	1.296	1.296	0.000	0.000	0.000	0.000
15	A	38	GLY	0	0.063	0.031	4.676	-0.920	-0.919	-0.001	-0.034	0.034	0.000
16	A	39	ASP	-1	-0.801	-0.874	5.244	0.566	0.741	-0.001	-0.007	-0.167	0.000
17	A	40	ALA	0	0.006	-0.021	7.916	-0.284	-0.284	0.000	0.000	0.000	0.000
18	A	41	HIS	0	-0.113	-0.060	11.025	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.053	0.055	11.411	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	43	PRO	0	0.042	0.006	13.263	0.004	0.004	0.000	0.000	0.000	0.000
21	A	44	HIS	0	-0.050	-0.036	16.821	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.004	0.027	14.860	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	46	LYS	1	0.933	0.964	16.853	0.133	0.133	0.000	0.000	0.000	0.000
24	A	47	PHE	0	0.022	0.011	13.548	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	48	ASP	-1	-0.812	-0.911	16.509	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.022	-0.005	17.446	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.925	0.979	19.147	0.212	0.212	0.000	0.000	0.000	0.000
28	A	51	SER	0	-0.072	-0.030	15.949	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	52	GLY	0	-0.026	-0.002	15.171	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.051	-0.036	11.362	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	54	TYR	0	0.064	0.050	11.232	0.088	0.088	0.000	0.000	0.000	0.000
32	A	55	ARG	1	0.827	0.909	13.781	0.230	0.230	0.000	0.000	0.000	0.000
33	A	56	ALA	0	0.039	0.021	16.195	0.067	0.067	0.000	0.000	0.000	0.000
34	A	57	LEU	0	-0.022	-0.001	17.891	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.073	0.028	18.164	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	59	PHE	0	-0.052	-0.007	18.596	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	60	ARG	1	0.885	0.946	17.547	0.185	0.185	0.000	0.000	0.000	0.000
38	A	61	TYR	0	-0.042	-0.058	12.825	0.056	0.056	0.000	0.000	0.000	0.000
39	A	62	ARG	1	0.826	0.901	14.959	0.178	0.178	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.873	-0.929	16.378	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	64	ILE	0	-0.067	-0.041	11.087	0.025	0.025	0.000	0.000	0.000	0.000
42	A	65	ILE	0	0.013	0.016	11.136	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	66	GLU	-1	-0.886	-0.952	12.057	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.098	-0.081	10.052	0.061	0.061	0.000	0.000	0.000	0.000
45	A	68	PHE	0	-0.019	-0.015	7.835	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.899	-0.958	9.643	-0.376	-0.376	0.000	0.000	0.000	0.000
47	A	70	SER	0	-0.077	-0.016	11.026	0.105	0.105	0.000	0.000	0.000	0.000
48	A	71	ASN	0	-0.082	-0.030	10.856	0.077	0.077	0.000	0.000	0.000	0.000
49	A	72	GLY	0	-0.013	-0.011	9.946	0.129	0.129	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.081	-0.033	5.126	0.168	0.168	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.901	-0.948	2.150	-0.804	-1.740	3.150	-0.691	-1.522	-0.002
52	A	75	PHE	0	-0.040	-0.078	2.916	-2.470	-0.670	0.721	-1.052	-1.469	-0.012
53	A	76	VAL	0	-0.004	-0.004	3.002	-0.131	0.591	0.103	-0.068	-0.756	0.000
54	A	77	ASP	-1	-0.740	-0.857	5.157	-0.827	-0.825	-0.001	-0.001	0.000	0.000
55	A	78	ASN	0	-0.045	-0.020	7.106	0.257	0.257	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.058	-0.036	10.590	0.165	0.165	0.000	0.000	0.000	0.000
57	A	80	ALA	0	-0.019	-0.016	13.047	0.119	0.119	0.000	0.000	0.000	0.000
58	A	81	ASP	-1	-0.929	-0.953	14.746	-0.522	-0.522	0.000	0.000	0.000	0.000
59	A	82	PRO	0	-0.021	-0.011	16.626	0.067	0.067	0.000	0.000	0.000	0.000
60	A	83	ILE	0	-0.010	0.014	19.923	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	84	PRO	0	-0.004	-0.005	22.838	0.004	0.004	0.000	0.000	0.000	0.000
62	A	85	THR	0	-0.022	-0.033	24.108	0.023	0.023	0.000	0.000	0.000	0.000
63	A	86	PRO	0	-0.031	0.005	25.599	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	87	TYR	0	0.014	0.002	27.466	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	88	PHE	0	-0.056	-0.048	29.093	0.006	0.006	0.000	0.000	0.000	0.000
66	A	89	ASP	-1	-0.899	-0.954	31.943	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.035	-0.012	34.745	0.006	0.006	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.996	-1.009	37.876	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	92	ILE	0	0.005	0.010	35.025	0.000	0.000	0.000	0.000	0.000	0.000
70	A	93	SER	0	-0.034	0.002	39.655	0.004	0.004	0.000	0.000	0.000	0.000
71	A	94	LEU	0	-0.024	-0.003	38.480	0.000	0.000	0.000	0.000	0.000	0.000
72	A	95	ARG	1	0.888	0.943	43.044	0.064	0.064	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.799	-0.911	43.719	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	97	TYR	0	0.016	-0.033	43.221	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	98	GLN	0	-0.054	0.007	41.691	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	99	GLU	-1	-0.726	-0.897	38.860	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.890	0.987	38.560	0.051	0.051	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.066	-0.048	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.063	0.045	33.665	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.852	-0.942	33.504	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.849	0.943	33.241	0.067	0.067	0.000	0.000	0.000	0.000
82	A	105	TRP	0	-0.047	-0.024	28.476	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	106	LEU	0	0.027	-0.003	29.378	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	107	VAL	0	-0.088	-0.010	28.054	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.859	-0.928	25.814	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.917	0.970	23.144	0.167	0.167	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.861	0.932	21.656	0.204	0.204	0.000	0.000	0.000	0.000
88	A	111	GLY	0	-0.003	0.012	27.335	0.010	0.010	0.000	0.000	0.000	0.000
89	A	112	CYS	0	-0.057	-0.013	31.011	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	113	ILE	0	0.007	0.003	34.401	0.005	0.005	0.000	0.000	0.000	0.000
91	A	114	VAL	0	0.000	0.009	37.234	0.000	0.000	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.024	-0.023	40.632	0.002	0.002	0.000	0.000	0.000	0.000
93	A	116	PRO	0	-0.029	-0.002	43.317	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	THR	0	0.014	-0.033	45.408	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	GLY	0	0.152	0.072	44.925	0.001	0.001	0.000	0.000	0.000	0.000
96	A	119	SER	0	0.017	-0.006	44.448	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.015	-0.044	43.972	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	121	LYS	1	0.889	0.968	39.853	0.085	0.085	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.024	-0.008	39.327	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	123	HIS	0	-0.016	-0.003	40.120	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	124	VAL	0	0.037	0.015	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	125	ALA	0	-0.012	0.002	35.033	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	126	MET	0	0.020	0.014	34.362	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	127	ALA	0	0.022	0.015	34.990	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.016	-0.002	31.202	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	129	ILE	0	-0.053	-0.023	30.276	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	130	ASN	0	0.059	0.013	30.098	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.958	-0.960	29.793	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	132	LEU	0	-0.032	-0.008	25.351	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	133	SER	0	0.022	0.047	26.839	0.000	0.000	0.000	0.000	0.000	0.000
111	A	134	THR	0	-0.023	-0.019	22.069	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	135	PRO	0	-0.021	0.011	22.309	0.018	0.018	0.000	0.000	0.000	0.000
113	A	136	THR	0	0.006	-0.035	25.137	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.046	-0.003	27.523	0.007	0.007	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.001	0.000	29.125	0.005	0.005	0.000	0.000	0.000	0.000
116	A	139	VAL	0	-0.007	0.001	31.113	0.003	0.003	0.000	0.000	0.000	0.000
117	A	140	VAL	0	0.041	0.023	33.887	0.006	0.006	0.000	0.000	0.000	0.000
118	A	141	PRO	0	-0.013	0.019	37.684	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	142	THR	0	0.003	-0.023	40.205	0.003	0.003	0.000	0.000	0.000	0.000
120	A	143	LEU	0	0.087	0.030	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.002	0.012	42.313	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.061	0.017	41.846	0.000	0.000	0.000	0.000	0.000	0.000
123	A	146	ALA	0	-0.003	-0.009	38.707	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.935	-1.000	40.283	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	148	GLN	0	-0.025	-0.001	42.774	0.002	0.002	0.000	0.000	0.000	0.000
126	A	149	TRP	0	-0.016	-0.008	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.960	0.977	37.888	0.109	0.109	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.887	-0.917	39.536	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.819	0.913	40.819	0.093	0.093	0.000	0.000	0.000	0.000
130	A	153	LEU	0	0.005	-0.017	35.395	0.000	0.000	0.000	0.000	0.000	0.000
131	A	154	GLY	0	0.024	0.007	37.795	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	155	ILE	0	-0.021	0.003	37.858	0.000	0.000	0.000	0.000	0.000	0.000
133	A	156	PHE	0	-0.009	-0.008	34.270	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	157	GLY	0	-0.002	0.006	35.685	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	158	GLU	-1	-0.939	-0.982	36.701	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.966	-0.981	34.741	-0.140	-0.140	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.008	-0.012	31.380	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	161	VAL	0	0.001	-0.005	32.489	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	162	GLY	0	-0.070	-0.037	33.605	0.003	0.003	0.000	0.000	0.000	0.000
140	A	163	GLU	-1	-0.774	-0.879	34.489	-0.114	-0.114	0.000	0.000	0.000	0.000
141	A	164	PHE	0	0.029	0.020	30.103	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	165	SER	0	-0.019	-0.068	33.949	0.002	0.002	0.000	0.000	0.000	0.000
143	A	166	GLY	0	-0.083	-0.054	36.690	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	167	ARG	1	0.861	0.944	38.866	0.105	0.105	0.000	0.000	0.000	0.000
145	A	168	ILE	0	0.029	0.021	36.542	0.003	0.003	0.000	0.000	0.000	0.000
146	A	169	LYS	1	0.883	0.977	32.635	0.138	0.138	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.875	-0.900	32.513	-0.148	-0.148	0.000	0.000	0.000	0.000
148	A	171	LEU	0	-0.049	-0.042	26.292	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	172	LYS	1	0.910	0.972	28.949	0.149	0.149	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.033	0.007	27.226	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.042	0.050	28.255	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.055	-0.004	29.249	0.009	0.009	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.051	0.026	31.706	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	177	SER	0	-0.029	-0.068	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	178	THR	0	0.005	0.005	34.442	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	TYR	0	0.040	-0.007	34.918	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.919	-0.959	34.796	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.022	-0.004	33.827	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.021	0.021	30.789	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	183	TYR	0	-0.007	-0.001	30.153	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	184	VAL	0	-0.029	-0.019	30.754	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	185	ASN	0	-0.074	-0.042	29.246	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	186	ALA	0	0.065	0.037	26.415	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.977	-0.989	23.727	-0.245	-0.245	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.964	0.981	23.058	0.210	0.210	0.000	0.000	0.000	0.000
166	A	189	LEU	0	-0.006	-0.012	24.397	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	190	GLY	0	-0.005	0.006	22.333	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	191	ASN	0	0.038	0.005	17.030	0.043	0.043	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.896	0.945	19.030	0.327	0.327	0.000	0.000	0.000	0.000
170	A	193	PHE	0	0.017	0.004	21.685	0.012	0.012	0.000	0.000	0.000	0.000
171	A	194	MET	0	0.025	0.009	17.330	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.016	-0.005	21.956	0.010	0.010	0.000	0.000	0.000	0.000
173	A	196	LEU	0	-0.026	-0.022	25.497	0.003	0.003	0.000	0.000	0.000	0.000
174	A	197	ILE	0	0.006	0.007	27.539	0.010	0.010	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.019	-0.015	29.202	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.801	-0.920	33.738	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.920	-0.974	35.222	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	201	VAL	0	-0.037	-0.022	38.940	0.005	0.005	0.000	0.000	0.000	0.000
179	A	202	HIS	0	-0.065	-0.044	42.564	0.001	0.001	0.000	0.000	0.000	0.000
180	A	203	HIS	0	0.023	0.010	37.765	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.004	0.000	37.717	0.002	0.002	0.000	0.000	0.000	0.000
182	A	205	PRO	0	0.029	0.007	37.886	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	ALA	0	0.028	0.003	35.507	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.869	-0.952	34.389	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.059	-0.025	34.114	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	209	TYR	0	0.013	-0.017	31.515	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.010	0.020	30.267	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	211	GLN	0	-0.019	0.005	29.165	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	212	ILE	0	-0.006	0.005	28.035	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	213	ALA	0	-0.008	-0.002	26.725	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	214	GLN	0	-0.031	-0.017	24.813	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	215	MET	0	0.013	0.007	23.014	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	216	SER	0	-0.013	0.004	22.368	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	217	ILE	0	0.043	0.005	16.592	0.013	0.013	0.000	0.000	0.000	0.000
195	A	218	ALA	0	-0.028	0.007	19.269	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.024	0.018	18.873	0.034	0.034	0.000	0.000	0.000	0.000
197	A	220	PHE	0	0.034	0.032	20.965	0.027	0.027	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.817	0.910	22.362	0.229	0.229	0.000	0.000	0.000	0.000
199	A	222	LEU	0	0.081	0.036	27.527	0.010	0.010	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.006	0.023	31.185	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	224	LEU	0	0.014	-0.011	33.954	0.006	0.006	0.000	0.000	0.000	0.000
202	A	225	THR	0	0.049	0.020	37.436	0.003	0.003	0.000	0.000	0.000	0.000
203	A	226	ALA	0	-0.040	-0.015	40.972	0.001	0.001	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.068	-0.014	44.475	0.002	0.002	0.000	0.000	0.000	0.000
205	A	228	PHE	0	-0.067	-0.031	47.016	0.003	0.003	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.931	-0.950	46.783	-0.066	-0.066	0.000	0.000	0.000	0.000

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