FMO DATABASE

FMODB ID: 16J7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3735885.326153
FMO2-HF: Nuclear repulsion	3629098.804058
FMO2-HF: Total energy	-106786.522095
FMO2-MP2: Total energy	-107102.780949

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.
-22.839	-20.101	24.875	-10.879	-16.733	-0.073

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 : -0.025 / q_NPA : -0.004

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	0.044	0.013	2.356	-3.464	-1.189	2.173	-1.907	-2.540	-0.013
4	A	4	HIS	1	0.765	0.864	2.714	-5.711	-5.790	3.587	-1.335	-2.173	0.016
5	A	5	ILE	0	0.010	0.014	6.714	0.154	0.154	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.000	-0.001	5.783	0.028	0.091	-0.001	-0.002	-0.060	0.000
7	A	7	GLY	0	0.031	0.026	9.640	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.906	0.959	13.367	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.003	0.033	16.591	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.937	-0.978	19.603	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	-0.029	21.289	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.847	-0.932	24.584	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.048	0.005	27.868	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.027	-0.017	29.514	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.819	0.868	28.740	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.019	0.012	24.923	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.042	-0.024	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.040	-0.015	31.232	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.721	-0.910	28.058	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.046	-0.014	25.541	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.015	-0.007	29.029	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.017	-0.066	29.881	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.038	-0.020	25.185	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.061	-0.031	29.176	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.044	-0.028	30.895	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.037	0.002	29.777	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.010	-0.019	31.755	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.074	-0.018	28.094	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.003	-0.011	28.951	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.928	-0.962	30.104	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-1.005	-1.005	23.980	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.906	-0.939	26.555	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.053	-0.047	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.935	-0.957	28.013	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.880	-0.913	22.913	-0.094	-0.094	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.065	-0.060	21.699	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.013	-0.015	22.473	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.076	-0.037	23.659	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.032	0.001	25.492	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.033	0.028	26.845	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.028	0.016	22.821	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.876	0.947	24.233	0.062	0.062	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.023	0.007	19.230	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.041	0.025	23.551	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.048	-0.016	22.786	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.029	-0.030	22.356	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.022	0.012	20.981	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.008	0.046	20.888	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.008	-0.009	23.763	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	68	PRO	0	0.021	0.001	25.098	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	69	THR	0	0.010	0.021	26.214	0.001	0.001	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.012	-0.017	28.210	0.002	0.002	0.000	0.000	0.000	0.000
53	A	71	HIS	0	0.031	0.075	27.949	0.005	0.005	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.017	0.007	26.235	0.002	0.002	0.000	0.000	0.000	0.000
55	A	73	GLU	-1	-0.832	-0.899	28.461	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	74	HIS	0	-0.076	-0.017	31.602	0.004	0.004	0.000	0.000	0.000	0.000
57	A	75	VAL	0	-0.059	-0.012	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.057	0.039	28.793	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	77	TYR	0	0.088	0.083	25.959	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.039	-0.009	22.757	0.000	0.000	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.917	0.946	22.996	0.052	0.052	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.813	-0.785	24.303	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	81	ILE	0	-0.020	0.012	19.681	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.056	-0.037	18.979	0.001	0.001	0.000	0.000	0.000	0.000
65	A	83	THR	0	-0.111	-0.137	19.853	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.067	-0.035	21.584	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.011	0.005	15.620	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.026	-0.031	12.422	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	87	ASP	-1	-0.805	-0.889	15.525	-0.114	-0.114	0.000	0.000	0.000	0.000
70	A	88	GLY	0	-0.006	-0.037	16.132	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	89	THR	0	-0.116	-0.049	16.678	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	90	HIS	0	0.051	0.025	12.076	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.018	0.030	14.475	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.026	-0.019	14.758	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	93	MET	0	-0.020	-0.035	16.446	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.024	0.021	16.915	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.907	0.951	18.096	0.159	0.159	0.000	0.000	0.000	0.000
78	A	96	SER	0	0.065	0.057	19.613	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.905	0.930	16.145	0.204	0.204	0.000	0.000	0.000	0.000
80	A	98	ASN	0	0.019	0.022	20.915	0.000	0.000	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.018	-0.004	19.756	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	100	LYS	1	0.879	0.950	23.396	0.049	0.049	0.000	0.000	0.000	0.000
83	A	101	ASN	0	-0.006	-0.002	26.338	0.000	0.000	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.025	0.003	24.023	0.002	0.002	0.000	0.000	0.000	0.000
85	A	103	ILE	0	-0.055	-0.021	19.692	0.001	0.001	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.016	0.038	16.555	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	105	ILE	0	0.023	0.003	17.970	0.000	0.000	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.016	0.027	14.631	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	107	HIS	1	0.849	0.927	13.211	0.251	0.251	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.932	0.987	9.066	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	109	ASP	-1	-0.921	-0.967	9.737	-0.386	-0.386	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.017	-0.004	9.526	0.054	0.054	0.000	0.000	0.000	0.000
93	A	119	ARG	1	0.837	0.909	6.798	0.383	0.383	0.000	0.000	0.000	0.000
94	A	120	TYR	0	-0.012	-0.013	7.759	0.226	0.226	0.000	0.000	0.000	0.000
95	A	121	PHE	0	0.018	-0.004	3.449	-1.194	-0.588	0.187	-0.144	-0.649	0.000
96	A	122	ARG	1	0.922	0.965	7.376	0.219	0.219	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.072	-0.051	8.555	0.036	0.036	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.021	-0.037	10.611	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	125	MET	0	0.028	0.030	12.952	0.033	0.033	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.042	0.005	15.818	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.005	-0.025	18.381	0.009	0.009	0.000	0.000	0.000	0.000
102	A	128	GLU	-1	-0.786	-0.855	21.716	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.918	-0.960	22.211	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.024	-0.008	22.583	0.002	0.002	0.000	0.000	0.000	0.000
105	A	131	PRO	0	0.030	-0.003	22.557	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	132	LEU	0	-0.048	-0.016	23.279	0.003	0.003	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.003	0.010	20.391	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	134	PHE	0	-0.044	-0.023	17.261	0.008	0.008	0.000	0.000	0.000	0.000
109	A	135	HIS	0	-0.005	-0.007	12.621	0.003	0.003	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.006	-0.025	12.875	0.023	0.023	0.000	0.000	0.000	0.000
111	A	137	ASN	0	0.006	0.000	6.424	0.200	0.200	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.771	-0.850	6.664	0.728	0.728	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.896	-0.955	9.512	0.445	0.445	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.095	-0.043	8.908	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	141	VAL	0	0.044	0.018	11.880	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.026	-0.014	10.522	0.013	0.013	0.000	0.000	0.000	0.000
117	A	143	HIS	1	0.913	0.957	13.972	0.021	0.021	0.000	0.000	0.000	0.000
118	A	144	MET	0	-0.041	-0.004	11.329	0.015	0.015	0.000	0.000	0.000	0.000
119	A	145	ARG	1	0.829	0.906	15.685	0.002	0.002	0.000	0.000	0.000	0.000
120	A	146	PRO	0	0.008	-0.017	17.715	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	GLY	0	0.061	0.044	18.965	0.004	0.004	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.842	-0.917	14.008	0.002	0.002	0.000	0.000	0.000	0.000
123	A	149	ILE	0	0.018	0.021	11.124	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	150	TRP	0	-0.009	-0.021	8.243	0.082	0.082	0.000	0.000	0.000	0.000
125	A	151	PHE	0	0.053	0.033	1.887	0.219	-1.260	9.991	-2.356	-6.156	-0.021
126	A	152	LEU	0	-0.105	-0.074	5.910	-0.218	-0.218	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.798	-0.892	1.980	-15.696	-15.500	8.902	-4.813	-4.285	-0.054
128	A	154	ALA	0	0.037	0.026	4.612	0.816	0.907	-0.001	-0.017	-0.073	0.000
129	A	155	ALA	0	-0.041	-0.028	4.544	0.534	0.595	-0.001	-0.001	-0.059	0.000
130	A	156	THR	0	-0.064	-0.042	3.466	0.146	0.414	0.011	-0.071	-0.208	0.000
131	A	157	VAL	0	-0.020	-0.018	6.306	-0.176	-0.176	0.000	0.000	0.000	0.000
132	A	158	HIS	1	0.851	0.940	8.913	0.579	0.579	0.000	0.000	0.000	0.000
133	A	159	SER	0	-0.014	0.028	10.873	0.054	0.054	0.000	0.000	0.000	0.000
134	A	160	ALA	0	-0.002	0.003	14.224	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.001	-0.012	16.749	0.015	0.015	0.000	0.000	0.000	0.000
136	A	162	ASN	0	0.029	0.007	20.276	0.003	0.003	0.000	0.000	0.000	0.000
137	A	163	PHE	0	-0.042	-0.034	22.073	0.003	0.003	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.051	-0.006	25.823	0.006	0.006	0.000	0.000	0.000	0.000
139	A	165	GLU	-1	-0.869	-0.934	27.417	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	166	ILE	0	-0.018	-0.011	27.062	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	167	SER	0	-0.073	-0.067	26.290	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.936	0.937	18.218	0.113	0.113	0.000	0.000	0.000	0.000
143	A	169	GLN	0	0.019	0.033	21.579	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	170	SER	0	0.001	-0.015	17.661	0.001	0.001	0.000	0.000	0.000	0.000
145	A	171	LEU	0	0.010	0.010	17.998	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	172	CYS	0	-0.073	-0.033	14.667	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.061	0.038	14.044	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	ASP	-1	-0.743	-0.837	11.716	-0.314	-0.314	0.000	0.000	0.000	0.000
149	A	175	PHE	0	-0.043	-0.045	10.065	0.051	0.051	0.000	0.000	0.000	0.000
150	A	176	ALA	0	0.005	0.013	10.881	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	177	PHE	0	0.032	0.000	8.965	0.035	0.035	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.896	-0.936	11.126	-0.304	-0.304	0.000	0.000	0.000	0.000
153	A	179	GLY	0	-0.054	-0.061	12.135	0.023	0.023	0.000	0.000	0.000	0.000
154	A	180	PRO	0	-0.126	-0.065	8.514	0.012	0.012	0.000	0.000	0.000	0.000
155	A	181	PHE	0	0.038	0.049	5.607	-0.063	0.021	-0.001	-0.005	-0.078	0.000
156	A	182	ASP	-1	-0.870	-0.931	6.073	-0.952	-0.952	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.755	-0.821	3.718	0.788	1.440	0.028	-0.228	-0.452	-0.001
158	A	184	LYS	1	0.930	0.948	6.081	0.420	0.420	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.896	-0.934	9.347	-0.251	-0.251	0.000	0.000	0.000	0.000
160	A	186	ILE	0	0.002	0.015	8.876	0.022	0.022	0.000	0.000	0.000	0.000
161	A	187	PHE	0	-0.053	-0.044	10.371	0.009	0.009	0.000	0.000	0.000	0.000
162	A	188	ALA	0	0.025	0.042	14.037	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.767	-0.810	17.521	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.008	-0.008	15.065	0.006	0.006	0.000	0.000	0.000	0.000
165	A	191	THR	0	-0.207	-0.190	15.393	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	192	LEU	0	-0.013	-0.015	15.958	0.006	0.006	0.000	0.000	0.000	0.000
167	A	193	TYR	0	-0.141	-0.096	6.286	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	194	ALA	0	0.021	-0.017	12.513	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	195	PRO	0	-0.015	-0.009	8.574	0.020	0.020	0.000	0.000	0.000	0.000
170	A	196	GLY	0	-0.018	-0.007	10.108	0.006	0.006	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.030	-0.007	12.654	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	198	THR	0	-0.010	0.001	13.422	0.009	0.009	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.014	0.000	11.774	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.923	-0.955	14.020	0.003	0.003	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.056	-0.041	12.041	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	202	PRO	0	0.023	0.017	16.036	0.008	0.008	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.934	-0.957	18.597	0.056	0.056	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.863	0.936	15.146	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.877	0.941	21.734	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	206	PRO	0	0.113	0.049	23.574	0.005	0.005	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.027	0.026	22.774	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	208	THR	0	0.006	-0.001	24.758	0.008	0.008	0.000	0.000	0.000	0.000
183	A	209	ALA	0	0.078	0.026	27.908	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.893	-0.948	29.472	0.050	0.050	0.000	0.000	0.000	0.000
185	A	211	HIS	0	0.009	0.002	26.850	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	212	ARG	1	0.890	0.895	24.298	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	213	ARG	1	0.917	0.951	28.302	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	214	ARG	1	0.868	0.919	31.274	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	215	ILE	0	0.009	0.035	25.675	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	216	LEU	0	0.019	0.002	28.108	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.058	-0.018	31.235	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	218	LEU	0	0.036	0.007	29.579	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	219	GLY	0	-0.022	-0.012	33.155	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	220	GLN	0	-0.090	-0.056	34.184	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.027	-0.008	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	222	ILE	0	-0.056	-0.016	30.529	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.878	-0.933	34.549	0.012	0.012	0.000	0.000	0.000	0.000
198	A	224	ARG	1	0.822	0.876	34.176	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	225	GLU	-1	-0.914	-0.963	34.012	0.002	0.002	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.013	0.007	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	227	PHE	0	0.037	0.005	26.996	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ARG	1	0.972	0.982	27.447	0.029	0.029	0.000	0.000	0.000	0.000
203	A	229	ASP	-1	-0.887	-0.940	27.508	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	230	ILE	0	-0.008	-0.012	28.046	0.000	0.000	0.000	0.000	0.000	0.000
205	A	231	LEU	0	0.035	0.037	22.030	0.004	0.004	0.000	0.000	0.000	0.000
206	A	232	PHE	0	0.012	-0.006	23.425	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	233	LEU	0	-0.047	-0.007	24.449	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	234	LEU	0	-0.013	-0.021	23.683	0.003	0.003	0.000	0.000	0.000	0.000
209	A	235	SER	0	0.014	-0.008	20.093	0.005	0.005	0.000	0.000	0.000	0.000
210	A	236	LYS	1	0.928	0.973	19.915	0.008	0.008	0.000	0.000	0.000	0.000
211	A	237	VAL	0	-0.043	-0.011	22.149	0.000	0.000	0.000	0.000	0.000	0.000
212	A	238	HIS	0	0.024	0.052	15.861	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	239	TYR	0	0.044	-0.012	16.775	0.005	0.005	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.928	0.967	19.856	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	241	TYR	0	-0.064	-0.049	22.068	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.934	-0.969	18.278	0.153	0.153	0.000	0.000	0.000	0.000
217	A	243	VAL	0	-0.017	-0.003	18.889	0.010	0.010	0.000	0.000	0.000	0.000
218	A	244	HIS	0	0.076	0.025	10.685	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	245	PRO	0	0.037	-0.006	13.009	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	246	SER	0	0.050	0.020	13.439	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	247	GLU	-1	-0.919	-0.947	15.968	0.183	0.183	0.000	0.000	0.000	0.000
222	A	248	THR	0	-0.088	-0.044	18.739	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	249	TYR	0	-0.038	-0.072	16.643	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	250	ASP	-1	-0.870	-0.920	20.633	0.149	0.149	0.000	0.000	0.000	0.000
225	A	251	TRP	0	-0.032	-0.040	21.838	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	252	LEU	0	0.009	0.011	24.140	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	253	ILE	0	0.034	0.020	23.317	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.834	-0.872	26.399	0.090	0.090	0.000	0.000	0.000	0.000
229	A	255	ILE	0	-0.025	-0.004	27.667	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	256	SER	0	0.040	-0.010	29.186	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.922	0.961	28.574	-0.074	-0.074	0.000	0.000	0.000	0.000
232	A	258	GLN	0	-0.108	-0.045	32.797	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	259	ALA	0	0.031	0.024	34.314	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	260	GLY	0	-0.048	-0.010	36.031	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	261	ASP	-1	-0.764	-0.863	35.168	0.016	0.016	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.917	-0.981	34.113	0.027	0.027	0.000	0.000	0.000	0.000
237	A	263	LYS	1	0.940	0.968	33.356	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	264	MET	0	-0.019	0.028	31.146	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	265	VAL	0	-0.011	-0.005	29.538	0.002	0.002	0.000	0.000	0.000	0.000
240	A	266	VAL	0	0.013	0.029	28.279	0.003	0.003	0.000	0.000	0.000	0.000
241	A	267	LYS	1	0.816	0.897	27.369	0.000	0.000	0.000	0.000	0.000	0.000
242	A	268	ALA	0	0.011	0.002	25.577	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	269	GLU	-1	-0.960	-0.989	23.767	0.062	0.062	0.000	0.000	0.000	0.000
244	A	270	GLN	0	-0.007	-0.010	22.779	0.000	0.000	0.000	0.000	0.000	0.000
245	A	271	ILE	0	-0.018	-0.002	21.281	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	272	ARG	1	0.996	1.010	18.755	-0.115	-0.115	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.932	-0.963	17.878	0.083	0.083	0.000	0.000	0.000	0.000
248	A	274	PHE	0	0.021	0.000	17.662	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.072	-0.029	16.007	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	276	VAL	0	-0.015	-0.042	13.339	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.877	-0.937	13.338	0.271	0.271	0.000	0.000	0.000	0.000
252	A	278	ALA	0	-0.112	-0.031	12.727	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	279	ARG	1	0.891	0.942	14.792	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.028	0.020	18.367	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.007	0.009	20.689	0.015	0.015	0.000	0.000	0.000	0.000
256	A	282	SER	0	-0.081	-0.040	23.417	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	283	GLU	-1	-0.886	-0.919	27.059	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	284	ARG	1	0.991	0.956	29.125	0.017	0.017	0.000	0.000	0.000	0.000
259	A	285	PHE	0	-0.086	-0.031	25.366	0.004	0.004	0.000	0.000	0.000	0.000
260	A	286	SER	0	0.154	0.087	28.853	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	287	LEU	0	-0.013	-0.016	26.276	0.006	0.006	0.000	0.000	0.000	0.000
262	A	288	THR	0	0.027	-0.001	30.156	0.001	0.001	0.000	0.000	0.000	0.000
263	A	289	SER	0	-0.039	-0.002	32.886	0.002	0.002	0.000	0.000	0.000	0.000
264	A	290	TRP	0	0.030	0.023	31.383	0.003	0.003	0.000	0.000	0.000	0.000

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