FMO DATABASE

FMODB ID: VQR41

Calculation Name: 2IM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZY11

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4730271.612122
FMO2-HF: Nuclear repulsion	4609100.859374
FMO2-HF: Total energy	-121170.752748
FMO2-MP2: Total energy	-121530.610437

3D Structure Molmil

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:49:ASN)

Summations of interaction energy for fragment #1(A:49:ASN)

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.
-25.272	-17.896	6.001	-5.45	-7.928	0.021

Interaction energy analysis for fragmet #1(A:49:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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	51	ALA	0	0.029	0.017	2.796	-5.413	-2.122	0.477	-1.601	-2.168	0.012
4	A	52	ALA	0	0.055	0.033	2.211	-9.444	-7.811	3.971	-2.092	-3.511	0.022
5	A	53	ILE	0	-0.009	-0.002	3.628	-2.934	-1.987	0.036	-0.325	-0.658	0.001
6	A	54	GLU	-1	-0.729	-0.836	5.598	1.955	1.955	0.000	0.000	0.000	0.000
7	A	55	GLU	-1	-0.944	-0.959	6.825	1.380	1.380	0.000	0.000	0.000	0.000
8	A	56	GLN	0	0.016	0.005	7.933	-0.343	-0.343	0.000	0.000	0.000	0.000
9	A	57	ALA	0	-0.016	-0.014	9.657	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	58	ASN	0	0.059	0.043	11.110	-0.229	-0.229	0.000	0.000	0.000	0.000
11	A	59	SER	0	-0.011	0.004	12.884	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	60	SER	0	0.011	-0.005	13.543	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	61	ILE	0	0.016	0.012	15.011	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	62	ARG	1	0.829	0.912	17.330	-0.493	-0.493	0.000	0.000	0.000	0.000
15	A	63	LYS	1	0.953	0.969	17.494	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	64	LEU	0	0.022	0.022	19.901	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	65	TYR	0	-0.007	-0.030	20.889	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	66	HIS	0	-0.005	0.015	22.549	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	67	THR	0	0.010	0.013	24.370	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	68	LEU	0	-0.012	-0.015	24.935	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	69	ASN	0	-0.053	-0.051	26.553	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.056	-0.004	29.511	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	71	MET	0	-0.036	-0.018	29.101	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	72	PRO	0	0.019	0.011	31.461	0.004	0.004	0.000	0.000	0.000	0.000
25	A	73	ASN	0	-0.071	-0.041	32.528	0.006	0.006	0.000	0.000	0.000	0.000
26	A	74	THR	0	0.036	0.031	33.136	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	75	SER	0	0.027	0.016	34.483	0.012	0.012	0.000	0.000	0.000	0.000
28	A	76	MET	0	0.048	0.021	30.366	0.010	0.010	0.000	0.000	0.000	0.000
29	A	77	ALA	0	0.014	0.006	31.362	0.010	0.010	0.000	0.000	0.000	0.000
30	A	78	ASP	-1	-0.871	-0.939	31.952	0.128	0.128	0.000	0.000	0.000	0.000
31	A	79	ARG	1	0.850	0.927	27.084	-0.232	-0.232	0.000	0.000	0.000	0.000
32	A	80	ILE	0	0.008	0.009	27.224	0.013	0.013	0.000	0.000	0.000	0.000
33	A	81	SER	0	0.001	0.027	27.270	0.007	0.007	0.000	0.000	0.000	0.000
34	A	82	GLN	0	0.020	0.002	28.044	0.006	0.006	0.000	0.000	0.000	0.000
35	A	83	ILE	0	0.002	0.002	22.348	0.005	0.005	0.000	0.000	0.000	0.000
36	A	84	SER	0	-0.038	-0.050	23.110	0.007	0.007	0.000	0.000	0.000	0.000
37	A	85	ALA	0	-0.010	-0.010	23.704	0.000	0.000	0.000	0.000	0.000	0.000
38	A	86	TYR	0	-0.026	0.004	18.528	0.001	0.001	0.000	0.000	0.000	0.000
39	A	87	PHE	0	-0.002	0.002	16.625	0.011	0.011	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.888	0.933	20.181	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	89	GLY	0	-0.049	-0.021	21.348	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	90	THR	0	-0.024	0.003	15.184	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	91	LYS	1	0.947	0.982	10.046	-0.337	-0.337	0.000	0.000	0.000	0.000
44	A	92	TYR	0	0.027	0.007	15.131	0.065	0.065	0.000	0.000	0.000	0.000
45	A	93	ILE	0	-0.062	-0.028	9.294	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	94	LEU	0	0.045	0.029	13.043	0.035	0.035	0.000	0.000	0.000	0.000
47	A	95	GLY	0	0.044	0.032	12.406	0.006	0.006	0.000	0.000	0.000	0.000
48	A	96	SER	0	-0.002	-0.014	10.509	0.058	0.058	0.000	0.000	0.000	0.000
49	A	97	LEU	0	-0.041	-0.004	9.322	0.142	0.142	0.000	0.000	0.000	0.000
50	A	98	GLY	0	0.002	0.001	10.184	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	99	GLU	-1	-0.845	-0.890	11.104	0.681	0.681	0.000	0.000	0.000	0.000
52	A	100	GLY	0	0.008	0.011	8.966	0.007	0.007	0.000	0.000	0.000	0.000
53	A	101	PRO	0	0.047	0.007	5.778	-0.320	-0.320	0.000	0.000	0.000	0.000
54	A	102	ASN	0	-0.038	-0.020	7.684	-0.474	-0.474	0.000	0.000	0.000	0.000
55	A	103	ALA	0	-0.012	0.026	10.081	-0.310	-0.310	0.000	0.000	0.000	0.000
56	A	104	ARG	1	0.821	0.889	12.098	-0.443	-0.443	0.000	0.000	0.000	0.000
57	A	105	TYR	0	-0.021	-0.060	14.383	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	106	ASP	-1	-0.696	-0.836	10.062	0.505	0.505	0.000	0.000	0.000	0.000
59	A	107	GLN	0	-0.042	-0.013	7.321	0.127	0.127	0.000	0.000	0.000	0.000
60	A	108	PHE	0	0.033	0.052	5.840	0.296	0.296	0.000	0.000	0.000	0.000
61	A	109	PRO	0	-0.010	0.002	5.187	0.186	0.186	0.000	0.000	0.000	0.000
62	A	110	ARG	1	0.759	0.834	7.671	-2.435	-2.435	0.000	0.000	0.000	0.000
63	A	111	TYR	0	-0.029	-0.057	10.685	-0.203	-0.203	0.000	0.000	0.000	0.000
64	A	112	ARG	1	0.782	0.852	6.456	-0.928	-0.928	0.000	0.000	0.000	0.000
65	A	113	VAL	0	0.027	0.004	11.099	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.785	-0.847	8.595	1.032	1.032	0.000	0.000	0.000	0.000
67	A	115	GLY	0	-0.004	-0.030	11.761	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	116	PHE	0	-0.038	-0.012	12.661	0.077	0.077	0.000	0.000	0.000	0.000
69	A	117	ASP	-1	-0.772	-0.875	14.819	0.343	0.343	0.000	0.000	0.000	0.000
70	A	118	CYS	0	0.017	-0.003	16.673	0.008	0.008	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.835	-0.911	18.449	0.283	0.283	0.000	0.000	0.000	0.000
72	A	120	THR	0	-0.066	-0.050	13.974	0.010	0.010	0.000	0.000	0.000	0.000
73	A	121	TYR	0	-0.019	-0.005	16.935	0.027	0.027	0.000	0.000	0.000	0.000
74	A	122	VAL	0	0.058	0.039	18.868	0.005	0.005	0.000	0.000	0.000	0.000
75	A	123	ASN	0	0.046	0.016	18.713	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	124	THR	0	-0.048	-0.030	16.511	0.046	0.046	0.000	0.000	0.000	0.000
77	A	125	VAL	0	0.017	0.012	18.807	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	126	LEU	0	0.005	0.007	22.020	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	127	SER	0	-0.022	-0.015	20.517	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	128	LEU	0	-0.012	-0.012	18.800	0.001	0.001	0.000	0.000	0.000	0.000
81	A	129	ALA	0	0.008	0.023	22.661	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	130	LEU	0	0.043	0.016	25.797	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	131	ALA	0	-0.006	0.028	23.608	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	132	ASN	0	0.031	0.007	25.637	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	133	SER	0	0.027	0.035	22.989	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	134	LEU	0	0.022	0.017	15.165	0.009	0.009	0.000	0.000	0.000	0.000
87	A	135	GLU	-1	-0.787	-0.889	18.765	0.521	0.521	0.000	0.000	0.000	0.000
88	A	136	SER	0	0.019	-0.001	20.246	0.013	0.013	0.000	0.000	0.000	0.000
89	A	137	PHE	0	0.044	0.014	15.716	0.011	0.011	0.000	0.000	0.000	0.000
90	A	138	GLN	0	-0.030	-0.017	14.208	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	139	GLU	-1	-0.974	-0.980	18.281	0.430	0.430	0.000	0.000	0.000	0.000
92	A	140	CYS	0	-0.026	-0.003	21.407	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	141	LEU	0	0.010	0.027	15.542	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	142	LYS	1	0.856	0.932	18.698	-0.609	-0.609	0.000	0.000	0.000	0.000
95	A	143	HIS	0	0.004	-0.031	19.864	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	144	THR	0	-0.018	0.018	21.788	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	145	ARG	1	0.883	0.946	13.805	-0.758	-0.758	0.000	0.000	0.000	0.000
98	A	146	TYR	0	-0.076	-0.065	15.131	0.039	0.039	0.000	0.000	0.000	0.000
99	A	147	LYS	1	1.021	1.030	21.593	-0.264	-0.264	0.000	0.000	0.000	0.000
100	A	148	ASN	0	-0.071	-0.055	24.950	0.008	0.008	0.000	0.000	0.000	0.000
101	A	149	GLY	0	0.070	0.052	22.617	0.001	0.001	0.000	0.000	0.000	0.000
102	A	150	LYS	1	0.890	0.947	22.192	-0.280	-0.280	0.000	0.000	0.000	0.000
103	A	151	ARG	1	0.958	0.982	14.597	-0.969	-0.969	0.000	0.000	0.000	0.000
104	A	152	SER	0	-0.014	-0.011	18.037	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	153	TYR	0	0.113	0.042	15.454	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	154	ILE	0	0.017	0.002	18.065	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	155	ASN	0	-0.049	-0.016	21.283	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	156	ARG	1	0.769	0.874	13.497	-0.528	-0.528	0.000	0.000	0.000	0.000
109	A	157	ASN	0	-0.018	-0.026	20.090	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	158	HIS	0	-0.064	-0.039	17.544	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	159	PHE	0	0.031	0.025	21.683	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	160	THR	0	0.074	0.030	24.487	0.006	0.006	0.000	0.000	0.000	0.000
113	A	161	SER	0	0.012	-0.010	26.120	0.005	0.005	0.000	0.000	0.000	0.000
114	A	162	ILE	0	-0.003	-0.017	28.586	0.005	0.005	0.000	0.000	0.000	0.000
115	A	163	ASP	-1	-0.822	-0.876	25.188	0.255	0.255	0.000	0.000	0.000	0.000
116	A	164	TRP	0	-0.054	-0.041	22.753	0.000	0.000	0.000	0.000	0.000	0.000
117	A	165	ASN	0	0.034	-0.001	26.155	0.013	0.013	0.000	0.000	0.000	0.000
118	A	166	ASN	0	0.026	0.031	29.546	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	167	TYR	0	-0.025	-0.032	27.034	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	168	ASN	0	0.019	0.007	24.782	0.012	0.012	0.000	0.000	0.000	0.000
121	A	169	GLN	0	-0.021	-0.004	29.122	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.867	0.932	32.594	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	171	ARG	1	0.799	0.907	25.749	-0.324	-0.324	0.000	0.000	0.000	0.000
124	A	172	GLY	0	0.055	0.026	32.407	0.005	0.005	0.000	0.000	0.000	0.000
125	A	173	LEU	0	-0.025	-0.006	26.606	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	174	LEU	0	-0.010	-0.007	27.928	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	175	LYS	1	0.974	0.989	32.184	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	176	ASP	-1	-0.775	-0.857	35.370	0.135	0.135	0.000	0.000	0.000	0.000
129	A	177	ILE	0	-0.015	-0.021	36.321	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	178	THR	0	0.023	0.022	37.017	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	179	PHE	0	0.035	-0.002	39.251	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	180	SER	0	-0.121	-0.069	41.538	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	181	ILE	0	0.040	0.033	39.220	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	182	ARG	1	0.887	0.946	43.552	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	183	ASN	0	0.077	0.030	47.140	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	GLU	-1	-0.870	-0.945	49.546	0.053	0.053	0.000	0.000	0.000	0.000
137	A	185	LYS	1	0.910	0.964	52.610	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	186	LYS	1	0.906	0.955	51.213	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	187	GLN	0	0.006	-0.001	51.003	0.003	0.003	0.000	0.000	0.000	0.000
140	A	188	PRO	0	-0.002	0.005	45.803	0.000	0.000	0.000	0.000	0.000	0.000
141	A	189	VAL	0	0.007	0.004	44.140	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	190	ALA	0	-0.065	-0.021	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	191	LEU	0	-0.004	0.004	41.927	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	192	TYR	0	0.029	0.004	40.177	0.003	0.003	0.000	0.000	0.000	0.000
145	A	193	ALA	0	-0.048	-0.016	36.250	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	194	ASN	0	0.018	0.002	36.955	0.009	0.009	0.000	0.000	0.000	0.000
147	A	195	ALA	0	0.029	0.032	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	196	LEU	0	-0.006	-0.006	34.676	0.007	0.007	0.000	0.000	0.000	0.000
149	A	197	ILE	0	-0.019	-0.002	28.714	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	198	ASN	0	0.037	0.017	31.190	0.010	0.010	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.890	0.917	26.212	-0.230	-0.230	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.001	0.020	27.472	0.004	0.004	0.000	0.000	0.000	0.000
153	A	201	GLN	0	0.028	0.014	28.737	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	202	TRP	0	0.057	0.026	20.640	0.005	0.005	0.000	0.000	0.000	0.000
155	A	203	TYR	0	-0.023	-0.039	21.387	0.015	0.015	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.062	-0.028	24.493	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	205	HIS	0	0.025	0.026	25.769	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.813	0.956	19.124	-0.230	-0.230	0.000	0.000	0.000	0.000
159	A	207	THR	0	0.071	0.029	19.681	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	208	ILE	0	0.051	-0.001	17.123	0.028	0.028	0.000	0.000	0.000	0.000
161	A	209	ASP	-1	-0.886	-0.925	14.952	0.039	0.039	0.000	0.000	0.000	0.000
162	A	210	THR	0	-0.120	-0.061	14.164	0.032	0.032	0.000	0.000	0.000	0.000
163	A	211	ILE	0	-0.088	-0.027	13.570	0.068	0.068	0.000	0.000	0.000	0.000
164	A	212	ARG	1	0.840	0.907	8.719	-0.493	-0.493	0.000	0.000	0.000	0.000
165	A	213	LEU	0	-0.005	-0.009	9.082	0.184	0.184	0.000	0.000	0.000	0.000
166	A	214	GLN	0	0.035	0.008	2.580	-2.966	-1.461	1.517	-1.432	-1.591	-0.014
167	A	215	LYS	1	0.960	0.993	6.266	-0.356	-0.356	0.000	0.000	0.000	0.000
168	A	216	GLN	0	0.009	-0.005	8.927	0.156	0.156	0.000	0.000	0.000	0.000
169	A	217	ASP	-1	-0.840	-0.935	11.286	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	218	LYS	1	1.008	0.996	14.839	0.205	0.205	0.000	0.000	0.000	0.000
171	A	219	ASN	0	0.075	0.045	17.128	0.032	0.032	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.825	-0.890	15.333	0.263	0.263	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.077	-0.062	14.216	0.003	0.003	0.000	0.000	0.000	0.000
174	A	222	GLU	-1	-0.902	-0.945	16.735	0.053	0.053	0.000	0.000	0.000	0.000
175	A	223	LYS	1	0.957	0.987	20.208	-0.198	-0.198	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.753	0.851	13.206	-0.402	-0.402	0.000	0.000	0.000	0.000
177	A	225	LEU	0	0.023	0.013	19.154	0.023	0.023	0.000	0.000	0.000	0.000
178	A	226	VAL	0	0.019	0.019	20.340	0.006	0.006	0.000	0.000	0.000	0.000
179	A	227	GLU	-1	-0.769	-0.816	20.657	0.314	0.314	0.000	0.000	0.000	0.000
180	A	228	LEU	0	-0.039	-0.019	18.277	0.008	0.008	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.863	0.929	21.934	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	230	ALA	0	-0.007	0.014	24.782	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.944	0.977	24.335	-0.281	-0.281	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.038	0.005	25.219	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	233	LYS	1	0.938	0.963	26.316	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	234	THR	0	-0.074	-0.044	29.066	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	235	LEU	0	-0.056	-0.008	25.403	0.007	0.007	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.878	-0.944	30.117	0.149	0.149	0.000	0.000	0.000	0.000
189	A	237	THR	0	-0.020	-0.022	31.291	0.002	0.002	0.000	0.000	0.000	0.000
190	A	238	SER	0	-0.054	-0.026	32.556	0.002	0.002	0.000	0.000	0.000	0.000
191	A	239	LEU	0	0.017	0.018	33.947	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	SER	0	-0.067	-0.047	33.092	0.000	0.000	0.000	0.000	0.000	0.000
193	A	241	ASN	0	0.042	0.012	35.096	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	242	VAL	0	-0.020	-0.015	33.001	0.005	0.005	0.000	0.000	0.000	0.000
195	A	243	PRO	0	-0.001	0.010	36.104	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	244	TYR	0	-0.008	-0.013	36.705	0.004	0.004	0.000	0.000	0.000	0.000
197	A	245	ILE	0	0.044	0.017	38.287	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	246	PRO	0	0.028	0.023	39.284	0.002	0.002	0.000	0.000	0.000	0.000
199	A	247	PHE	0	0.081	0.009	35.459	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	248	THR	0	-0.044	-0.021	41.492	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	249	ALA	0	0.009	0.012	44.206	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	250	LEU	0	-0.010	-0.016	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.007	-0.004	39.364	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	252	SER	0	0.020	0.021	44.745	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	253	GLU	-1	-0.921	-0.979	48.251	0.045	0.045	0.000	0.000	0.000	0.000
206	A	254	ASN	0	-0.028	0.010	46.388	0.000	0.000	0.000	0.000	0.000	0.000
207	A	255	LYS	1	0.968	0.994	46.632	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	256	PRO	0	0.048	0.023	42.831	0.002	0.002	0.000	0.000	0.000	0.000
209	A	257	ASN	0	0.006	0.006	44.469	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	258	LEU	0	0.034	-0.006	44.353	0.004	0.004	0.000	0.000	0.000	0.000
211	A	259	HIS	0	0.057	0.042	45.184	0.002	0.002	0.000	0.000	0.000	0.000
212	A	260	LEU	0	-0.034	-0.007	43.208	0.003	0.003	0.000	0.000	0.000	0.000
213	A	261	PHE	0	0.016	-0.006	37.888	0.005	0.005	0.000	0.000	0.000	0.000
214	A	262	SER	0	-0.059	-0.028	40.537	0.005	0.005	0.000	0.000	0.000	0.000
215	A	263	GLN	0	-0.013	-0.018	42.404	0.004	0.004	0.000	0.000	0.000	0.000
216	A	264	ILE	0	-0.038	0.000	35.754	0.006	0.006	0.000	0.000	0.000	0.000
217	A	265	PRO	0	0.031	0.023	36.588	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	266	ASN	0	0.043	0.023	34.134	0.005	0.005	0.000	0.000	0.000	0.000
219	A	267	GLY	0	0.008	-0.009	31.051	0.003	0.003	0.000	0.000	0.000	0.000
220	A	268	ALA	0	-0.030	0.002	31.017	0.013	0.013	0.000	0.000	0.000	0.000
221	A	269	VAL	0	-0.006	-0.010	27.491	0.005	0.005	0.000	0.000	0.000	0.000
222	A	270	ILE	0	-0.007	-0.006	29.348	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	271	GLU	-1	-0.811	-0.919	27.947	0.197	0.197	0.000	0.000	0.000	0.000
224	A	272	ILE	0	-0.020	-0.016	29.096	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	273	ILE	0	0.009	-0.002	30.339	0.006	0.006	0.000	0.000	0.000	0.000
226	A	274	ARG	1	0.881	0.907	28.974	-0.108	-0.108	0.000	0.000	0.000	0.000
227	A	275	PRO	0	-0.011	-0.011	33.907	0.003	0.003	0.000	0.000	0.000	0.000
228	A	276	ASN	0	0.018	0.015	36.720	0.002	0.002	0.000	0.000	0.000	0.000
229	A	277	TRP	0	-0.019	-0.008	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	278	ASP	-1	-0.821	-0.926	32.862	0.086	0.086	0.000	0.000	0.000	0.000
231	A	279	LEU	0	-0.020	-0.005	27.402	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	280	ARG	1	0.909	0.946	29.721	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	281	GLN	0	-0.006	0.002	31.104	0.003	0.003	0.000	0.000	0.000	0.000
234	A	282	GLN	0	0.042	0.015	27.467	0.001	0.001	0.000	0.000	0.000	0.000
235	A	283	ILE	0	-0.048	-0.031	24.482	0.004	0.004	0.000	0.000	0.000	0.000
236	A	284	GLY	0	0.049	0.014	26.377	0.013	0.013	0.000	0.000	0.000	0.000
237	A	285	THR	0	-0.115	-0.078	27.627	0.002	0.002	0.000	0.000	0.000	0.000
238	A	286	GLU	-1	-0.810	-0.872	30.154	0.092	0.092	0.000	0.000	0.000	0.000
239	A	287	LEU	0	-0.021	-0.011	25.947	0.011	0.011	0.000	0.000	0.000	0.000
240	A	288	ASP	-1	-0.709	-0.824	30.090	0.144	0.144	0.000	0.000	0.000	0.000
241	A	289	ILE	0	-0.022	0.001	27.231	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	290	SER	0	-0.070	-0.024	26.531	0.002	0.002	0.000	0.000	0.000	0.000
243	A	291	HIS	0	-0.026	-0.025	23.163	0.011	0.011	0.000	0.000	0.000	0.000
244	A	292	LEU	0	0.010	0.005	22.914	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.039	0.013	24.558	0.009	0.009	0.000	0.000	0.000	0.000
246	A	294	PHE	0	-0.045	-0.012	23.592	0.002	0.002	0.000	0.000	0.000	0.000
247	A	295	ALA	0	0.018	0.020	28.405	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	296	ILE	0	-0.051	-0.026	29.192	0.007	0.007	0.000	0.000	0.000	0.000
249	A	297	TRP	0	-0.020	-0.019	32.601	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.044	-0.028	31.879	0.003	0.003	0.000	0.000	0.000	0.000
251	A	299	ASN	0	0.003	-0.004	36.497	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	300	ASN	0	-0.018	-0.009	39.955	0.000	0.000	0.000	0.000	0.000	0.000
253	A	301	GLU	-1	-0.882	-0.927	37.539	0.057	0.057	0.000	0.000	0.000	0.000
254	A	302	LEU	0	-0.013	-0.003	34.855	0.006	0.006	0.000	0.000	0.000	0.000
255	A	303	PHE	0	-0.004	-0.005	31.573	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	304	PHE	0	-0.001	0.005	27.910	0.009	0.009	0.000	0.000	0.000	0.000
257	A	305	ARG	1	0.814	0.874	25.217	-0.153	-0.153	0.000	0.000	0.000	0.000
258	A	306	GLN	0	0.015	-0.003	23.649	0.018	0.018	0.000	0.000	0.000	0.000
259	A	307	ALA	0	0.011	0.024	18.613	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	308	SER	0	0.007	0.010	20.753	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	309	SER	0	0.029	-0.004	20.000	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	310	GLN	0	-0.019	-0.002	20.997	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	311	TYR	0	0.017	-0.005	23.831	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	312	GLY	0	0.019	0.023	19.484	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.940	0.959	18.522	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	314	VAL	0	-0.032	-0.001	18.776	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	315	VAL	0	-0.043	-0.016	21.331	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	316	ASP	-1	-0.713	-0.817	25.058	0.136	0.136	0.000	0.000	0.000	0.000
269	A	317	VAL	0	-0.033	-0.017	28.526	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	318	SER	0	0.104	0.068	30.994	0.009	0.009	0.000	0.000	0.000	0.000
271	A	319	LEU	0	0.001	-0.012	32.718	0.000	0.000	0.000	0.000	0.000	0.000
272	A	320	ILE	0	0.039	0.016	34.607	0.000	0.000	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.851	-0.942	35.865	0.051	0.051	0.000	0.000	0.000	0.000
274	A	322	TYR	0	-0.070	-0.037	27.972	0.000	0.000	0.000	0.000	0.000	0.000
275	A	323	LEU	0	-0.007	-0.025	33.716	0.000	0.000	0.000	0.000	0.000	0.000
276	A	324	ASP	-1	-0.875	-0.924	35.813	0.046	0.046	0.000	0.000	0.000	0.000
277	A	325	LYS	1	0.941	0.969	34.080	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	326	ALA	0	-0.025	-0.009	33.403	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	327	ARG	1	0.824	0.901	35.004	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.040	-0.006	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	329	SER	0	-0.026	-0.003	33.828	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	330	PRO	0	0.035	0.020	35.779	0.001	0.001	0.000	0.000	0.000	0.000
283	A	331	THR	0	-0.020	-0.025	33.765	0.004	0.004	0.000	0.000	0.000	0.000
284	A	332	ILE	0	-0.059	-0.019	31.411	0.005	0.005	0.000	0.000	0.000	0.000
285	A	333	LYS	1	0.938	0.970	35.011	-0.069	-0.069	0.000	0.000	0.000	0.000
286	A	334	GLY	0	0.027	0.013	36.070	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	335	ILE	0	-0.021	0.001	33.688	0.005	0.005	0.000	0.000	0.000	0.000
288	A	336	ASN	0	-0.039	-0.029	32.917	0.002	0.002	0.000	0.000	0.000	0.000
289	A	337	ILE	0	0.009	0.007	33.210	0.004	0.004	0.000	0.000	0.000	0.000
290	A	338	GLN	0	0.025	0.024	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	339	VAL	0	-0.010	-0.005	32.902	0.000	0.000	0.000	0.000	0.000	0.000
292	A	340	VAL	0	0.022	-0.003	29.387	0.007	0.007	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.056	-0.027	32.308	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	342	PRO	0	-0.033	-0.008	31.196	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	343	GLU	-1	-0.894	-0.945	33.810	0.140	0.140	0.000	0.000	0.000	0.000
296	A	344	LYS	1	0.930	0.965	33.924	-0.175	-0.175	0.000	0.000	0.000	0.000
297	A	345	PRO	0	-0.006	0.011	28.899	0.007	0.007	0.000	0.000	0.000	0.000
298	A	346	VAL	0	-0.039	-0.029	28.087	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	346	SER	0	-0.031	-0.050	26.585	0.032	0.032	0.000	0.000	0.000	0.000
300	A	347	ASN	0	-0.015	-0.005	26.617	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	348	GLY	0	0.086	0.041	27.823	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	350	GLN	0	-0.007	-0.008	27.005	0.027	0.027	0.000	0.000	0.000	0.000
303	A	351	LEU	0	-0.009	-0.013	28.592	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	352	PHE	0	0.008	0.024	28.403	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:49:ASN)