FMO DATABASE

FMODB ID: ZYLKN

Calculation Name: 2DFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WG6

Base Structure: X-ray

Registration Date: 2023-03-13

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3117675.510996
FMO2-HF: Nuclear repulsion	3024315.735645
FMO2-HF: Total energy	-93359.775352
FMO2-MP2: Total energy	-93633.899595

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:1:MET)

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

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.
-11.136	-1.397	2.965	-4.926	-7.779	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.021

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	3	VAL	0	-0.015	-0.009	3.107	-2.749	1.648	0.081	-2.399	-2.079	0.001
4	A	4	ASP	-1	-0.744	-0.791	5.405	-0.566	-0.566	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.022	0.019	9.178	0.131	0.131	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.020	-0.024	11.755	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.069	0.025	15.059	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.861	-0.912	18.565	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.001	-0.002	22.021	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.015	-0.022	24.450	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.822	-0.918	26.753	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.028	0.035	29.519	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.001	-0.014	32.552	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.022	0.011	35.792	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.004	-0.011	37.793	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.034	-0.012	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.002	0.000	33.880	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.047	-0.062	28.278	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.033	0.031	27.708	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.041	-0.021	25.597	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.782	-0.887	24.501	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.813	0.870	24.194	0.119	0.119	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.790	-0.871	24.460	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.001	0.004	19.532	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.013	-0.010	19.406	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.016	0.001	19.114	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.013	16.787	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.021	0.007	14.467	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.009	-0.027	11.671	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.078	-0.082	13.515	0.055	0.055	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.031	0.020	15.933	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.101	-0.066	18.205	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.030	0.008	21.342	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.013	0.014	24.897	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.086	-0.053	27.907	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.022	0.018	30.534	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.063	-0.023	32.795	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.084	-0.050	28.078	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.076	0.015	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.035	0.035	31.293	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.060	-0.009	32.139	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.092	0.014	34.191	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.007	0.008	34.513	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.803	0.883	32.297	0.085	0.085	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.027	0.039	29.287	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.022	-0.010	29.715	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.893	-0.931	30.779	-0.113	-0.113	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.053	0.027	26.516	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.006	-0.002	25.983	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.849	0.911	26.303	0.094	0.094	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.002	0.014	25.126	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.045	0.013	22.033	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.801	0.890	22.199	0.117	0.117	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.068	-0.028	23.664	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.063	-0.036	20.810	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.018	0.009	19.205	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.038	-0.006	17.525	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.051	-0.030	16.289	0.046	0.046	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.049	0.017	18.213	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.016	0.010	20.380	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.007	-0.010	21.214	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.014	-0.003	22.800	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.019	0.010	24.808	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.050	0.004	27.558	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.011	0.001	30.113	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.030	0.032	33.526	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.772	-0.879	35.694	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.027	0.022	35.599	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.005	36.581	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.004	0.000	36.791	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.001	-0.002	28.801	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.006	0.000	31.483	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.839	0.923	26.064	0.065	0.065	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.827	0.882	32.051	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.772	-0.870	33.685	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.000	0.010	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.041	-0.018	36.568	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.011	0.003	35.252	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.029	-0.037	37.358	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.028	-0.002	35.401	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.883	-0.957	35.696	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.830	-0.883	37.603	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.028	-0.008	31.604	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.032	-0.013	32.812	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.005	-0.001	33.638	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.837	-0.932	34.119	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.038	-0.025	28.455	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.001	0.005	30.632	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.041	-0.006	32.448	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.008	-0.012	30.231	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.022	0.010	26.787	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.023	0.014	29.174	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.007	0.009	32.014	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.015	0.006	25.253	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.055	-0.045	28.357	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.019	0.014	29.337	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.011	-0.009	30.064	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.015	0.014	24.571	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.961	0.997	28.211	0.069	0.069	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.053	-0.027	30.658	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.816	-0.882	28.718	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.015	0.004	28.490	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.015	-0.013	22.983	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.012	-0.003	21.326	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.010	0.006	22.915	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.814	0.886	14.276	0.246	0.246	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.005	-0.003	17.453	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.028	0.029	19.612	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.851	0.918	17.707	0.100	0.100	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.013	0.026	21.421	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.873	0.936	23.583	0.063	0.063	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.022	-0.018	25.824	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.001	-0.006	27.322	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.016	0.036	28.429	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.010	-0.018	18.680	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.015	-0.018	25.385	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.856	0.927	27.324	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.038	0.010	25.964	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.088	-0.040	23.740	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.831	0.904	25.854	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.847	-0.903	29.077	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.817	0.861	27.652	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.800	-0.889	30.959	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.018	-0.022	29.811	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.020	-0.012	26.759	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.879	0.924	27.793	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.012	0.006	29.919	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.022	0.003	25.759	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.001	0.001	25.947	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.008	-0.016	26.890	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.002	0.015	29.782	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.014	-0.008	23.588	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.847	0.920	26.922	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.047	-0.030	27.779	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.050	-0.014	27.645	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.829	-0.926	25.225	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.042	-0.021	25.427	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.034	-0.005	22.442	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.038	-0.018	20.809	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.100	-0.032	16.737	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.010	0.000	18.823	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.003	-0.001	15.437	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.043	-0.014	16.795	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.062	0.034	16.750	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.012	0.014	14.242	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.011	0.005	17.233	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.046	-0.025	20.010	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.026	0.001	22.845	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.000	-0.025	21.199	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.780	-0.868	17.427	0.150	0.150	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.826	-0.894	21.399	0.066	0.066	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.796	-0.876	23.821	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.012	0.019	21.881	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.843	0.897	15.458	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.811	0.887	22.720	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.008	0.011	25.939	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.029	-0.014	24.408	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.012	0.014	21.944	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.930	0.974	12.684	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.014	-0.014	16.311	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.061	-0.031	12.017	0.028	0.028	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.016	-0.011	11.813	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.735	-0.853	11.648	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.007	-0.002	11.320	0.034	0.034	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.016	-0.018	13.345	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.062	0.033	12.984	0.024	0.024	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.730	-0.856	14.928	-0.125	-0.125	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.825	0.920	18.051	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.024	0.024	18.392	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.027	0.013	15.362	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.026	0.018	19.667	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.865	0.918	19.478	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.066	-0.033	20.501	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.010	18.202	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.054	-0.019	18.421	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.013	-0.007	18.248	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.033	0.020	21.443	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.042	0.006	24.221	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.942	0.996	25.977	0.028	0.028	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.012	-0.007	28.030	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.011	0.013	27.895	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.035	-0.001	28.435	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.067	0.036	26.492	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.075	-0.045	24.379	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.043	-0.037	22.982	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.010	0.005	19.181	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.006	-0.010	21.880	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.831	-0.917	21.988	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.041	0.017	19.573	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.893	-0.939	17.911	-0.197	-0.197	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.895	-0.952	17.263	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.001	0.004	16.447	0.020	0.020	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.027	0.009	13.802	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.930	0.975	12.504	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.819	0.906	12.392	0.028	0.028	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.007	0.002	10.508	0.091	0.091	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.011	0.005	7.338	0.146	0.146	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.740	0.852	7.207	0.167	0.167	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.034	-0.017	7.851	0.109	0.109	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.035	-0.012	3.114	-0.854	-0.236	1.232	-0.402	-1.447	-0.001
201	A	201	LEU	0	-0.013	-0.013	3.296	-1.130	1.169	1.563	-1.318	-2.544	-0.015
202	A	202	GLU	-1	-0.866	-0.919	4.288	-0.860	-0.782	-0.002	0.033	-0.109	0.000
203	A	203	GLY	0	-0.032	0.007	6.283	-0.165	-0.165	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.849	0.916	7.185	-0.317	-0.317	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.007	-0.002	10.683	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.903	-0.949	13.724	0.040	0.040	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.058	-0.040	17.123	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.012	19.846	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.861	-0.917	23.134	0.055	0.055	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.023	0.014	23.522	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.006	-0.003	20.343	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.812	-0.884	13.682	0.153	0.153	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.021	-0.009	15.586	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.001	0.004	11.785	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.017	-0.017	10.407	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.837	0.889	7.128	-0.482	-0.482	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.019	0.005	7.618	-0.149	-0.149	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.809	-0.859	6.858	0.601	0.601	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.069	-0.066	8.246	-0.218	-0.218	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.011	0.009	8.339	0.115	0.115	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.055	-0.006	11.575	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.011	-0.003	13.986	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.078	-0.060	17.360	0.019	0.019	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.034	-0.014	20.651	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.806	-0.874	21.719	-0.093	-0.093	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.062	-0.063	24.583	0.018	0.018	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.008	-0.002	26.102	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.010	24.353	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.024	0.032	21.887	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.010	-0.004	20.795	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.889	-0.935	20.805	-0.165	-0.165	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.006	0.007	17.659	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.003	-0.005	16.505	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.909	0.964	15.948	0.204	0.204	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.076	0.038	16.302	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.030	-0.027	11.900	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.771	0.867	11.886	0.773	0.773	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.882	-0.947	11.520	-0.557	-0.557	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.018	0.016	12.063	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.020	-0.017	6.654	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.803	-0.881	7.233	-1.544	-1.544	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.075	-0.034	8.869	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.034	-0.007	7.514	0.172	0.172	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.053	-0.019	5.649	0.226	0.226	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.069	-0.034	3.006	-3.779	-2.155	0.091	-0.594	-1.122	-0.003
246	A	246	GLU	-1	-0.842	-0.923	3.699	-0.960	-0.237	0.000	-0.246	-0.478	0.000
247	A	247	VAL	0	0.044	0.021	5.763	-0.082	-0.082	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.808	0.887	7.593	1.388	1.388	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.027	0.024	9.319	0.063	0.063	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.041	-0.004	10.110	0.038	0.038	0.000	0.000	0.000	0.000

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