FMO DATABASE

FMODB ID: 8NJ5Y

Calculation Name: 1E5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E5R

Chain ID: A

ChEMBL ID:

UniProt ID: O09345

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3731519.700683
FMO2-HF: Nuclear repulsion	3624728.274247
FMO2-HF: Total energy	-106791.426435
FMO2-MP2: Total energy	-107107.031543

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.
-24.549	-16.768	15.31	-9.569	-13.521	-0.075

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 : 0.010 / q_NPA : 0.014

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	SER	0	0.033	0.017	3.010	-2.029	1.034	0.156	-1.618	-1.601	-0.002
4	A	4	HIS	1	0.776	0.869	2.406	-2.840	-2.344	2.599	-0.967	-2.129	0.005
5	A	5	ILE	0	0.007	0.021	6.934	0.188	0.188	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	-0.003	5.585	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.026	0.022	8.917	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.780	0.876	12.692	0.144	0.144	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.031	0.048	16.265	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.843	-0.923	19.018	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.001	0.004	21.858	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.762	-0.860	24.631	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.039	0.006	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.105	-0.072	29.820	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.755	0.822	28.317	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.016	0.022	25.585	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.008	0.008	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.020	-0.010	32.120	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.760	-0.886	28.193	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	-0.014	26.353	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.015	-0.002	29.609	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.002	-0.017	30.413	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.005	-0.007	25.531	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.030	-0.001	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.024	-0.016	31.259	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.045	-0.005	30.000	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.029	0.005	32.129	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.080	-0.025	28.292	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.013	-0.013	29.168	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.950	-0.967	29.748	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.812	-0.878	23.874	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.923	-0.953	26.713	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.059	-0.052	26.194	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.921	-0.935	28.231	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.866	-0.914	21.873	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.110	-0.083	21.887	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.000	-0.007	23.106	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.072	-0.048	23.509	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.021	0.009	25.796	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.018	0.002	27.235	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.022	0.002	23.449	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.822	0.907	24.469	0.105	0.105	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.046	0.021	20.247	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.006	0.006	23.585	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.026	-0.001	23.121	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.021	-0.013	22.779	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.051	-0.003	21.129	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.012	0.021	21.223	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.002	-0.006	23.874	0.004	0.004	0.000	0.000	0.000	0.000
50	A	68	PRO	0	0.035	0.015	24.912	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.020	0.002	26.416	0.003	0.003	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.030	0.004	28.646	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	71	HIS	0	0.026	0.015	28.032	0.001	0.001	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.033	0.006	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	73	GLU	-1	-0.785	-0.881	28.705	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	74	HIS	0	-0.083	-0.023	32.100	0.000	0.000	0.000	0.000	0.000	0.000
57	A	75	VAL	0	-0.020	-0.016	31.605	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.039	0.029	29.286	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	77	TYR	0	0.028	0.027	24.977	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.030	-0.012	23.118	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.815	0.902	23.352	0.043	0.043	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.803	-0.850	24.264	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	81	ILE	0	0.015	0.020	19.707	0.000	0.000	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.031	-0.018	18.461	0.001	0.001	0.000	0.000	0.000	0.000
65	A	83	THR	0	-0.074	-0.063	19.624	0.007	0.007	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.054	-0.032	21.541	0.003	0.003	0.000	0.000	0.000	0.000
67	A	85	VAL	0	-0.002	-0.002	15.377	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.027	-0.018	12.563	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	87	ASP	-1	-0.799	-0.874	15.372	0.012	0.012	0.000	0.000	0.000	0.000
70	A	88	GLY	0	-0.013	-0.022	16.618	0.005	0.005	0.000	0.000	0.000	0.000
71	A	89	THR	0	-0.131	-0.085	17.490	0.007	0.007	0.000	0.000	0.000	0.000
72	A	90	HIS	0	0.060	0.024	12.485	0.022	0.022	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.069	-0.009	15.088	0.003	0.003	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.001	-0.015	14.610	0.016	0.016	0.000	0.000	0.000	0.000
75	A	93	MET	0	-0.065	-0.026	16.593	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.022	0.019	16.871	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.783	0.860	18.752	0.145	0.145	0.000	0.000	0.000	0.000
78	A	96	SER	0	0.020	0.008	19.517	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.884	0.924	15.403	0.279	0.279	0.000	0.000	0.000	0.000
80	A	98	ASN	0	0.007	0.010	20.984	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.009	-0.006	20.111	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	100	LYS	1	0.845	0.936	23.719	0.114	0.114	0.000	0.000	0.000	0.000
83	A	101	ASN	0	-0.016	-0.031	26.811	0.003	0.003	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.030	0.035	24.406	0.008	0.008	0.000	0.000	0.000	0.000
85	A	103	ILE	0	-0.063	-0.039	19.320	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.023	0.034	17.137	0.011	0.011	0.000	0.000	0.000	0.000
87	A	105	ILE	0	0.034	0.007	17.780	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	106	PRO	0	-0.025	0.004	14.529	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	107	HIS	1	0.850	0.932	13.544	0.494	0.494	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.857	0.936	9.431	0.062	0.062	0.000	0.000	0.000	0.000
91	A	109	ASP	-1	-0.827	-0.895	10.068	-0.423	-0.423	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.009	0.005	9.803	0.088	0.088	0.000	0.000	0.000	0.000
93	A	119	ARG	1	0.847	0.915	6.855	-0.598	-0.598	0.000	0.000	0.000	0.000
94	A	120	TYR	0	-0.060	-0.057	7.853	0.082	0.082	0.000	0.000	0.000	0.000
95	A	121	PHE	0	0.055	0.032	4.035	-0.750	-0.383	0.020	-0.063	-0.323	0.000
96	A	122	ARG	1	0.805	0.868	7.257	0.316	0.316	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.034	-0.024	8.257	0.065	0.065	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.021	-0.025	10.914	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	125	MET	0	0.042	0.046	13.454	0.006	0.006	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.028	-0.005	16.459	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.003	-0.021	19.325	0.010	0.010	0.000	0.000	0.000	0.000
102	A	128	GLU	-1	-0.789	-0.855	22.886	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.905	-0.963	23.077	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	130	SER	0	0.001	-0.005	23.298	0.007	0.007	0.000	0.000	0.000	0.000
105	A	131	PRO	0	0.000	-0.002	23.241	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	132	LEU	0	-0.026	-0.007	24.266	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.007	0.005	21.669	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	134	PHE	0	-0.045	-0.015	18.054	0.002	0.002	0.000	0.000	0.000	0.000
109	A	135	HIS	0	0.019	-0.002	13.575	0.006	0.006	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.003	-0.012	12.500	0.005	0.005	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.005	-0.001	5.838	-0.698	-0.698	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.783	-0.877	5.556	-1.017	-1.017	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.840	-0.901	8.448	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.044	-0.005	9.142	0.156	0.156	0.000	0.000	0.000	0.000
115	A	141	VAL	0	0.015	-0.006	11.772	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.025	-0.006	10.929	0.029	0.029	0.000	0.000	0.000	0.000
117	A	143	HIS	1	0.821	0.890	14.632	0.234	0.234	0.000	0.000	0.000	0.000
118	A	144	MET	0	-0.034	0.006	12.119	0.032	0.032	0.000	0.000	0.000	0.000
119	A	145	ARG	1	0.810	0.881	16.524	0.245	0.245	0.000	0.000	0.000	0.000
120	A	146	PRO	0	0.016	-0.015	18.575	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	147	GLY	0	0.037	0.019	19.429	0.004	0.004	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.804	-0.870	14.422	-0.255	-0.255	0.000	0.000	0.000	0.000
123	A	149	ILE	0	0.001	0.002	11.282	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	150	TRP	0	0.004	-0.023	8.978	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	151	PHE	0	0.014	0.006	2.385	-0.736	1.120	3.182	-1.292	-3.746	-0.010
126	A	152	LEU	0	-0.046	-0.045	6.209	-0.259	-0.259	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.817	-0.893	1.902	-14.261	-14.233	8.328	-4.463	-3.893	-0.053
128	A	154	ALA	0	0.020	0.006	4.897	0.496	0.550	-0.001	-0.007	-0.045	0.000
129	A	155	ALA	0	-0.006	-0.020	4.732	0.364	0.413	-0.001	-0.001	-0.048	0.000
130	A	156	THR	0	-0.024	-0.021	3.255	-0.024	0.349	0.030	-0.119	-0.284	0.000
131	A	157	VAL	0	-0.011	-0.009	6.037	0.275	0.275	0.000	0.000	0.000	0.000
132	A	158	HIS	1	0.786	0.884	8.036	1.079	1.079	0.000	0.000	0.000	0.000
133	A	159	SER	0	-0.022	0.000	10.846	0.159	0.159	0.000	0.000	0.000	0.000
134	A	160	ALA	0	0.004	-0.002	14.289	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.018	-0.005	17.073	0.032	0.032	0.000	0.000	0.000	0.000
136	A	162	ASN	0	0.017	-0.010	20.607	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	163	PHE	0	-0.062	-0.030	22.052	0.013	0.013	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.026	-0.008	26.435	0.015	0.015	0.000	0.000	0.000	0.000
139	A	165	GLU	-1	-0.824	-0.911	28.220	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	166	ILE	0	-0.003	0.002	27.780	0.007	0.007	0.000	0.000	0.000	0.000
141	A	167	SER	0	-0.053	-0.046	27.138	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.953	0.966	18.517	0.247	0.247	0.000	0.000	0.000	0.000
143	A	169	GLN	0	0.040	0.049	22.260	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	170	SER	0	-0.035	-0.030	18.350	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	171	LEU	0	0.017	0.009	18.408	0.012	0.012	0.000	0.000	0.000	0.000
146	A	172	CYS	0	-0.047	-0.012	14.615	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.045	0.013	14.129	0.016	0.016	0.000	0.000	0.000	0.000
148	A	174	ASP	-1	-0.727	-0.794	12.045	-0.233	-0.233	0.000	0.000	0.000	0.000
149	A	175	PHE	0	-0.017	-0.023	10.570	0.017	0.017	0.000	0.000	0.000	0.000
150	A	176	ALA	0	0.014	0.011	11.112	0.041	0.041	0.000	0.000	0.000	0.000
151	A	177	PHE	0	0.032	0.007	9.604	0.028	0.028	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.898	-0.943	11.686	0.262	0.262	0.000	0.000	0.000	0.000
153	A	179	GLY	0	-0.010	-0.001	12.800	0.075	0.075	0.000	0.000	0.000	0.000
154	A	180	PRO	0	-0.074	-0.065	8.954	0.031	0.031	0.000	0.000	0.000	0.000
155	A	181	PHE	0	0.005	0.031	6.225	0.017	0.017	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.812	-0.886	6.280	-0.736	-0.736	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.771	-0.867	2.561	-4.532	-3.037	0.997	-1.039	-1.452	-0.015
158	A	184	LYS	1	0.799	0.876	5.748	0.837	0.837	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.866	-0.934	9.079	0.060	0.060	0.000	0.000	0.000	0.000
160	A	186	ILE	0	-0.020	0.010	8.618	0.050	0.050	0.000	0.000	0.000	0.000
161	A	187	PHE	0	-0.026	-0.019	9.753	0.000	0.000	0.000	0.000	0.000	0.000
162	A	188	ALA	0	-0.011	0.010	13.725	0.005	0.005	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.857	-0.905	17.364	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.014	-0.016	14.485	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	191	THR	0	-0.104	-0.076	14.660	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	192	LEU	0	-0.008	-0.001	15.760	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	193	TYR	0	-0.098	-0.051	5.839	0.020	0.020	0.000	0.000	0.000	0.000
168	A	194	ALA	0	0.026	-0.009	11.962	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	195	PRO	0	0.024	0.012	7.931	0.024	0.024	0.000	0.000	0.000	0.000
170	A	196	GLY	0	-0.051	-0.020	9.716	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.034	-0.023	12.313	0.039	0.039	0.000	0.000	0.000	0.000
172	A	198	THR	0	-0.007	-0.007	12.818	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.012	0.019	11.602	0.022	0.022	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.850	-0.913	14.267	-0.206	-0.206	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.013	-0.012	12.355	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	202	PRO	0	0.001	-0.002	16.413	0.030	0.030	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.888	-0.927	19.035	-0.141	-0.141	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.782	0.891	14.770	0.315	0.315	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.850	0.916	21.694	0.136	0.136	0.000	0.000	0.000	0.000
180	A	206	PRO	0	0.057	0.016	23.007	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.036	0.021	21.604	0.005	0.005	0.000	0.000	0.000	0.000
182	A	208	THR	0	-0.027	-0.029	23.582	0.009	0.009	0.000	0.000	0.000	0.000
183	A	209	ALA	0	0.065	0.021	26.957	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.832	-0.885	28.200	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	211	HIS	0	0.043	0.037	25.188	0.010	0.010	0.000	0.000	0.000	0.000
186	A	212	ARG	1	0.768	0.856	22.360	0.071	0.071	0.000	0.000	0.000	0.000
187	A	213	ARG	1	0.950	0.967	27.072	0.040	0.040	0.000	0.000	0.000	0.000
188	A	214	ARG	1	0.815	0.883	30.098	0.079	0.079	0.000	0.000	0.000	0.000
189	A	215	ILE	0	0.003	0.031	24.595	0.000	0.000	0.000	0.000	0.000	0.000
190	A	216	LEU	0	0.010	-0.005	27.065	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.080	-0.046	30.026	0.004	0.004	0.000	0.000	0.000	0.000
192	A	218	LEU	0	0.038	0.012	28.693	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.016	-0.001	32.372	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	GLN	0	-0.080	-0.038	33.400	0.006	0.006	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.042	-0.016	34.670	0.002	0.002	0.000	0.000	0.000	0.000
196	A	222	ILE	0	-0.051	-0.010	29.795	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.876	-0.929	33.927	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	224	ARG	1	0.836	0.877	33.716	0.033	0.033	0.000	0.000	0.000	0.000
199	A	225	GLU	-1	-0.899	-0.962	33.503	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.023	-0.011	33.465	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	227	PHE	0	0.048	0.009	26.592	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	228	ARG	1	0.901	0.941	27.822	0.092	0.092	0.000	0.000	0.000	0.000
203	A	229	ASP	-1	-0.821	-0.906	27.246	-0.108	-0.108	0.000	0.000	0.000	0.000
204	A	230	ILE	0	-0.009	-0.007	27.767	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	231	LEU	0	0.023	0.018	21.616	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	232	PHE	0	0.032	0.016	23.455	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	233	LEU	0	-0.083	-0.034	24.377	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.008	-0.003	22.957	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	235	SER	0	0.003	-0.012	19.960	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	236	LYS	1	0.939	0.972	19.609	0.126	0.126	0.000	0.000	0.000	0.000
211	A	237	VAL	0	-0.055	-0.008	21.801	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	238	HIS	0	0.066	0.045	15.298	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	239	TYR	0	0.041	0.008	16.027	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.926	0.974	19.385	0.138	0.138	0.000	0.000	0.000	0.000
215	A	241	TYR	0	-0.043	-0.042	21.319	0.023	0.023	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.852	-0.917	17.968	-0.246	-0.246	0.000	0.000	0.000	0.000
217	A	243	VAL	0	-0.016	-0.006	17.464	0.026	0.026	0.000	0.000	0.000	0.000
218	A	244	HIS	0	0.024	0.003	9.485	0.003	0.003	0.000	0.000	0.000	0.000
219	A	245	PRO	0	0.029	0.012	11.801	0.061	0.061	0.000	0.000	0.000	0.000
220	A	246	SER	0	0.050	0.018	12.193	0.011	0.011	0.000	0.000	0.000	0.000
221	A	247	GLU	-1	-0.779	-0.872	14.833	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	248	THR	0	-0.042	-0.036	17.653	0.030	0.030	0.000	0.000	0.000	0.000
223	A	249	TYR	0	-0.019	-0.042	16.299	0.039	0.039	0.000	0.000	0.000	0.000
224	A	250	ASP	-1	-0.816	-0.903	18.935	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	251	TRP	0	-0.034	-0.029	20.203	0.009	0.009	0.000	0.000	0.000	0.000
226	A	252	LEU	0	0.030	0.021	23.464	0.011	0.011	0.000	0.000	0.000	0.000
227	A	253	ILE	0	-0.012	0.011	22.210	0.012	0.012	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.843	-0.900	24.833	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	255	ILE	0	-0.028	-0.017	26.837	0.006	0.006	0.000	0.000	0.000	0.000
230	A	256	SER	0	0.022	-0.013	28.397	0.004	0.004	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.791	0.885	27.146	0.032	0.032	0.000	0.000	0.000	0.000
232	A	258	GLN	0	-0.100	-0.042	31.885	0.005	0.005	0.000	0.000	0.000	0.000
233	A	259	ALA	0	0.046	0.033	33.491	0.002	0.002	0.000	0.000	0.000	0.000
234	A	260	GLY	0	-0.039	-0.005	34.948	0.002	0.002	0.000	0.000	0.000	0.000
235	A	261	ASP	-1	-0.777	-0.858	34.839	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.774	-0.880	33.647	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	263	LYS	1	0.805	0.879	32.644	0.020	0.020	0.000	0.000	0.000	0.000
238	A	264	MET	0	-0.002	0.019	30.797	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	265	VAL	0	-0.007	-0.011	28.994	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	266	VAL	0	-0.002	0.000	27.800	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	267	LYS	1	0.817	0.918	27.187	0.056	0.056	0.000	0.000	0.000	0.000
242	A	268	ALA	0	0.021	0.010	25.016	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	269	GLU	-1	-0.857	-0.926	23.230	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	270	GLN	0	-0.029	-0.020	22.408	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	271	ILE	0	0.008	0.008	20.948	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	272	ARG	1	0.844	0.921	17.740	0.036	0.036	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.789	-0.877	17.473	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	274	PHE	0	-0.034	-0.005	17.525	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.013	0.001	16.204	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	276	VAL	0	-0.011	-0.031	12.876	-0.083	-0.083	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.919	-0.941	12.523	0.037	0.037	0.000	0.000	0.000	0.000
252	A	278	ALA	0	-0.010	0.003	12.868	0.036	0.036	0.000	0.000	0.000	0.000
253	A	279	ARG	1	0.807	0.901	14.956	0.031	0.031	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.019	0.000	18.507	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.008	0.011	21.046	0.011	0.011	0.000	0.000	0.000	0.000
256	A	282	SER	0	-0.076	-0.050	23.662	0.007	0.007	0.000	0.000	0.000	0.000
257	A	283	GLU	-1	-0.773	-0.874	27.407	-0.056	-0.056	0.000	0.000	0.000	0.000
258	A	284	ARG	1	0.904	0.946	29.339	0.030	0.030	0.000	0.000	0.000	0.000
259	A	285	PHE	0	-0.021	-0.006	25.958	0.001	0.001	0.000	0.000	0.000	0.000
260	A	286	SER	0	0.128	0.054	29.085	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	287	LEU	0	-0.009	-0.008	26.359	0.004	0.004	0.000	0.000	0.000	0.000
262	A	288	THR	0	0.004	0.000	30.350	0.001	0.001	0.000	0.000	0.000	0.000
263	A	289	SER	0	-0.049	-0.015	32.345	0.005	0.005	0.000	0.000	0.000	0.000
264	A	290	TRP	0	0.006	0.018	30.817	0.002	0.002	0.000	0.000	0.000	0.000

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