FMO DATABASE

FMODB ID: 4J5MN

Calculation Name: 1U0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HV82

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3866346.28054
FMO2-HF: Nuclear repulsion	3759446.835024
FMO2-HF: Total energy	-106899.445516
FMO2-MP2: Total energy	-107216.571273

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.
-1.36	-0.00099999999999995	-0.01	-0.533	-0.815	0.002

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 : 0.011 / q_NPA : -0.022

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	ARG	1	0.931	0.954	3.844	0.558	1.917	-0.010	-0.533	-0.815	0.002
4	A	4	ARG	1	0.879	0.936	6.383	0.935	0.935	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.019	0.022	9.960	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.044	-0.041	12.239	0.154	0.154	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.002	0.019	16.503	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.017	-0.029	19.002	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.794	-0.898	22.587	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.027	-0.024	25.477	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.021	0.003	27.891	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.006	0.011	29.207	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.882	-0.948	30.458	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.924	0.960	31.425	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.034	0.024	27.441	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.022	-0.011	27.706	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.098	-0.051	30.081	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.084	0.053	30.321	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.046	-0.039	29.167	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.033	0.038	26.089	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.033	-0.003	21.558	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.009	0.010	18.149	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.010	-0.011	15.923	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.031	0.000	11.887	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.839	-0.933	10.376	-0.694	-0.694	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.826	-0.914	7.958	-1.435	-1.435	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.025	-0.014	9.125	-0.241	-0.241	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.022	-0.030	9.104	0.159	0.159	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.085	-0.036	7.048	0.024	0.024	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.058	-0.014	9.182	0.115	0.115	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.845	-0.919	12.324	-0.349	-0.349	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.782	-0.912	15.777	-0.331	-0.331	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.024	-0.005	18.980	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.003	0.000	14.383	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.022	0.003	14.543	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.010	0.017	17.214	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.026	-0.026	18.131	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.019	-0.003	12.092	0.030	0.030	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.016	-0.019	17.555	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.908	20.545	0.164	0.164	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.991	-0.975	17.362	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.042	-0.033	16.611	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.872	0.942	20.896	0.085	0.085	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.001	0.018	22.400	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.039	0.020	24.784	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.867	-0.957	24.583	-0.155	-0.155	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.032	-0.018	18.979	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.037	-0.008	19.100	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.024	-0.018	14.354	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	-0.005	14.411	0.045	0.045	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.025	-0.008	13.461	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.013	10.625	0.107	0.107	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.002	-0.014	13.872	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.980	-0.987	15.358	-0.322	-0.322	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.838	-0.907	17.552	-0.192	-0.192	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.042	-0.029	16.750	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.776	0.878	17.777	0.146	0.146	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.004	0.004	19.511	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.020	0.019	13.856	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.953	0.981	16.614	0.489	0.489	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.002	-0.005	17.979	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.740	0.843	18.581	0.340	0.340	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.020	0.010	20.117	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.007	0.009	19.746	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.103	0.060	23.591	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.008	-0.010	24.988	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.916	-0.958	26.414	-0.102	-0.102	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.948	-0.970	26.984	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.831	-0.885	23.409	-0.261	-0.261	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.016	0.002	25.713	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.014	0.005	25.905	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.009	-0.027	26.896	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.005	-0.002	28.436	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.084	0.028	28.055	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.077	0.033	27.508	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.049	0.022	23.255	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	-0.006	22.867	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.006	0.005	23.755	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.041	0.015	22.959	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.019	0.006	19.410	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.000	0.004	19.638	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.007	0.005	21.633	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.010	0.000	14.749	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.013	0.004	15.709	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.024	0.005	17.963	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.051	-0.031	16.593	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.057	-0.022	12.709	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.905	0.977	15.738	0.146	0.146	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.013	0.006	17.700	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.008	-0.013	20.537	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.929	-0.968	24.067	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.045	-0.014	26.876	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.833	-0.935	27.073	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.057	-0.004	23.302	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.024	0.011	25.504	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.007	-0.013	19.115	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.020	-0.009	22.883	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.015	0.001	20.239	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.005	-0.013	22.106	0.026	0.026	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.010	0.015	22.654	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.003	-0.012	25.092	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.009	0.002	26.476	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.869	0.939	28.631	0.140	0.140	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.001	0.016	26.738	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.008	-0.008	26.707	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.030	0.027	26.562	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.018	-0.023	24.572	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.814	0.920	27.205	0.073	0.073	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.002	-0.012	24.682	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.003	-0.004	26.981	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.929	0.966	21.893	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.008	-0.003	28.072	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.004	0.006	30.030	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.046	-0.032	28.196	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.011	0.005	25.704	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.033	-0.016	22.068	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.063	-0.055	27.107	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.003	-0.001	26.293	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.840	-0.932	28.352	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.036	0.013	28.426	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.882	-0.953	30.429	-0.089	-0.089	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.034	-0.043	31.954	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.024	0.020	33.772	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.896	0.946	36.451	0.084	0.084	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.022	0.009	39.264	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.979	-0.983	40.524	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.040	-0.027	42.292	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.044	0.022	45.038	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.015	0.012	45.912	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.013	-0.012	48.141	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.003	0.008	49.100	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.814	-0.891	51.733	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.043	0.000	54.862	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.033	-0.016	56.766	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	-0.024	50.716	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.054	-0.023	51.925	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.900	0.950	52.585	0.031	0.031	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.002	0.011	47.176	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.057	0.005	44.981	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.002	0.009	49.051	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.875	-0.940	50.929	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.049	-0.008	47.286	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.013	-0.005	42.648	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.045	-0.026	47.999	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.042	-0.008	49.651	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.008	-0.020	53.045	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.027	-0.019	55.375	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.027	-0.005	57.217	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.824	-0.909	53.683	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.037	-0.009	51.998	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.003	0.000	52.600	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.037	-0.019	54.914	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.005	0.004	52.293	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.013	0.011	52.058	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.053	0.017	49.231	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.843	0.914	47.447	0.057	0.057	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.027	42.201	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.038	0.002	41.481	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.064	0.029	37.600	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.012	0.004	35.128	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.017	-0.028	33.250	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	0.021	31.760	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.016	-0.001	34.589	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.045	-0.009	33.785	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.009	-0.005	39.963	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.020	-0.009	41.460	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.033	0.000	44.702	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.017	-0.014	47.478	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.009	0.015	48.311	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.040	0.017	50.958	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.054	0.018	50.307	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.969	-0.987	50.714	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.016	-0.004	51.857	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.010	0.014	44.757	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.012	-0.015	46.836	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.772	0.902	48.127	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.019	0.027	45.984	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.893	0.932	44.550	0.032	0.032	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.001	0.017	40.810	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.056	-0.025	44.837	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.032	-0.011	46.398	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.888	-0.953	42.226	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.001	-0.013	41.590	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.020	0.025	38.477	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.876	-0.946	41.976	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.069	-0.037	44.912	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.030	-0.028	40.455	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.845	-0.910	41.083	-0.079	-0.079	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.863	0.932	43.344	0.051	0.051	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.059	-0.027	45.321	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.013	0.007	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.063	-0.039	40.515	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.022	0.013	35.722	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.028	0.020	33.063	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.007	0.010	38.631	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.045	-0.026	37.864	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.025	-0.005	41.511	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.001	-0.009	43.736	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.810	-0.899	45.881	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.021	-0.041	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.948	-0.960	49.110	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.022	-0.008	48.834	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.858	0.935	44.597	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.841	-0.908	43.041	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.037	0.006	41.888	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.737	0.870	40.369	0.042	0.042	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.022	-0.021	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.029	0.017	36.533	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.758	-0.874	33.143	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.008	-0.017	34.829	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.004	0.003	35.601	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.004	0.015	38.035	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.137	-0.062	36.325	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.028	-0.010	31.746	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.843	-0.916	35.116	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.800	-0.875	31.500	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.046	-0.020	32.332	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.013	-0.030	32.657	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.033	0.011	32.054	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.014	-0.006	31.469	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.047	0.031	31.423	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.027	0.030	33.134	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.002	-0.002	35.344	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.027	0.010	36.089	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.013	-0.020	36.914	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.050	0.031	39.978	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.003	0.002	40.443	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.001	-0.015	41.708	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.015	-0.021	43.400	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.004	-0.007	44.530	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.030	-0.012	45.350	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-1.022	-0.995	47.528	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.025	-0.021	49.131	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.026	-0.004	51.440	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.025	-0.009	50.030	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.029	-0.021	47.094	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.014	0.022	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.940	0.964	46.137	0.052	0.052	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.026	-0.012	44.748	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.949	-0.973	45.478	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.046	-0.009	41.387	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.040	-0.024	42.043	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.009	0.002	40.208	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.017	0.005	39.015	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.032	-0.023	39.632	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.033	0.013	35.835	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.117	0.055	37.189	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.827	0.894	38.073	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.010	0.002	41.085	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.007	0.020	35.207	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.963	-0.984	37.357	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.813	0.911	29.690	0.048	0.048	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.030	-0.004	36.417	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.016	-0.014	34.729	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.860	0.927	36.091	0.035	0.035	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.003	0.009	34.451	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.814	-0.865	35.610	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.013	-0.013	36.296	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.001	0.000	37.593	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.026	0.024	39.824	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.020	0.011	41.212	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.010	-0.033	43.105	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.900	-0.945	41.451	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.031	-0.021	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.060	-0.029	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.021	0.037	37.173	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.899	0.950	34.829	0.077	0.077	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.020	0.009	32.965	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.041	0.009	31.720	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.030	0.012	31.278	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.017	0.014	30.088	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.019	-0.003	23.975	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.036	-0.011	25.741	0.014	0.014	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.027	0.004	18.882	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.050	-0.020	21.830	0.020	0.020	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.031	-0.012	19.037	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.934	0.981	12.271	-0.145	-0.145	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.017	0.001	13.824	0.074	0.074	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.850	-0.918	7.582	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.022	-0.005	7.872	0.129	0.129	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.002	-0.009	7.335	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.002	0.012	8.916	0.157	0.157	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.001	-0.002	7.004	-0.120	-0.120	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.021	0.020	5.017	-0.132	-0.132	0.000	0.000	0.000	0.000

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