FMO DATABASE

FMODB ID: 2JL8R

Calculation Name: 4E40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E40

Chain ID: A

ChEMBL ID:

UniProt ID: G0UVW6

Base Structure: X-ray

Registration Date: 2023-06-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2373594.051018
FMO2-HF: Nuclear repulsion	2282824.592318
FMO2-HF: Total energy	-90769.4587
FMO2-MP2: Total energy	-91038.388563

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-3.933	-1.709	0.14	-1.063	-1.3	0.004

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.012

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	5	ILE	0	-0.020	-0.004	3.833	0.390	1.403	-0.008	-0.484	-0.521	0.000
4	A	6	LYS	1	0.864	0.914	4.062	-0.112	-0.026	-0.001	-0.013	-0.072	0.000
5	A	7	VAL	0	-0.015	0.009	8.385	0.047	0.047	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.932	-0.966	11.835	-0.388	-0.388	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.076	-0.039	14.211	0.038	0.038	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.934	-0.955	16.949	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.874	-0.951	20.018	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.036	-0.002	22.008	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.930	-0.957	23.670	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.875	-0.939	18.814	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.029	-0.009	19.041	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.008	0.004	20.128	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.020	-0.013	20.562	0.006	0.006	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.006	-0.006	15.892	0.009	0.009	0.000	0.000	0.000	0.000
17	A	19	CYS	0	-0.126	-0.037	17.503	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.837	-0.925	19.755	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.042	-0.025	14.860	0.015	0.015	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.928	0.959	15.160	0.261	0.261	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.024	0.017	16.724	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.027	0.009	19.465	0.031	0.031	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.044	-0.020	13.172	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.007	0.001	16.790	0.017	0.017	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.002	0.006	17.841	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.010	0.003	17.864	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.036	0.020	18.810	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.012	-0.007	20.468	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.041	0.037	23.168	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.041	-0.020	22.004	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.030	0.011	24.079	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.040	-0.033	26.259	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.001	-0.002	25.620	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.011	0.011	26.599	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.912	0.969	29.198	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.061	0.024	31.922	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.068	0.045	32.150	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.017	-0.008	30.579	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.047	-0.032	33.792	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.973	0.991	37.154	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.057	0.034	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.017	0.001	37.668	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.070	-0.044	39.239	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.009	-0.019	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.871	-0.931	42.704	0.021	0.021	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.006	-0.010	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.032	0.023	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.939	0.975	43.102	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.929	0.974	46.650	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.942	0.987	50.239	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.042	-0.039	50.464	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.937	-0.974	49.801	0.024	0.024	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.927	-0.963	53.519	0.014	0.014	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.010	0.002	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.005	0.002	55.351	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.013	-0.006	57.741	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.872	0.938	59.634	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.058	0.023	61.076	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.023	-0.011	61.782	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.004	-0.010	63.390	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.021	-0.009	65.632	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.023	0.005	66.040	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.916	-0.952	66.839	0.015	0.015	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.889	0.954	67.587	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.023	0.017	71.191	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.006	-0.017	70.679	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.004	0.008	73.473	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.003	0.011	75.577	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.020	-0.030	75.930	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.945	-0.962	77.611	0.011	0.011	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.938	0.967	79.358	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.019	0.002	81.284	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.049	-0.020	81.745	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.003	0.005	83.532	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.033	-0.013	86.388	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.812	-0.908	86.888	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.912	0.931	83.196	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.033	-0.003	86.642	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.033	0.032	87.575	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.914	-0.967	86.614	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.027	0.014	84.650	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.049	0.022	83.322	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.031	-0.020	81.971	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.942	0.987	80.489	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.024	0.028	78.424	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.784	0.876	77.259	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.921	0.956	76.282	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.028	0.030	74.557	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.059	0.014	72.798	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.042	0.001	71.482	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.016	-0.018	69.734	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.015	0.013	68.306	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.019	-0.020	66.737	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.023	-0.010	65.641	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.046	-0.021	64.359	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.040	0.025	61.134	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.948	-0.982	60.833	0.021	0.021	0.000	0.000	0.000	0.000
98	A	100	HIS	1	0.823	0.901	59.319	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.017	0.021	57.855	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.938	0.964	56.389	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.846	-0.902	54.774	0.025	0.025	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.889	-0.967	53.263	0.027	0.027	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.009	0.002	51.937	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.942	-0.978	50.240	0.033	0.033	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.048	-0.012	48.126	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.022	0.008	47.150	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.009	0.007	46.061	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.914	0.945	44.377	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.895	0.958	42.593	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.002	-0.007	41.369	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.018	-0.017	40.118	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.867	-0.935	38.284	0.051	0.051	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.010	-0.004	36.740	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.020	0.004	35.593	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.970	-0.984	33.276	0.076	0.076	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.003	-0.002	32.110	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.010	-0.020	31.089	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.032	-0.001	29.878	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.045	0.025	27.546	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.042	0.022	26.282	0.009	0.009	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.050	-0.056	25.816	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.879	-0.932	22.821	0.117	0.117	0.000	0.000	0.000	0.000
123	A	125	HIS	0	-0.020	-0.008	21.677	0.028	0.028	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.012	0.004	21.288	0.011	0.011	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.827	0.921	19.999	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.029	0.018	17.239	0.007	0.007	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.029	0.014	16.325	0.032	0.032	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.841	0.906	16.780	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.014	0.005	13.859	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.009	-0.018	11.976	0.106	0.106	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.023	0.017	12.210	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.793	-0.902	13.588	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.053	-0.023	8.258	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.025	-0.038	8.620	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.048	0.026	10.048	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.011	0.019	7.991	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.854	0.916	3.172	-5.636	-4.649	0.149	-0.519	-0.616	0.004
138	A	140	VAL	0	0.014	0.014	8.125	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.015	0.010	11.596	0.032	0.032	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.072	-0.049	7.038	0.342	0.342	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.060	-0.017	10.352	0.013	0.013	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.007	-0.008	11.555	0.065	0.065	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.022	-0.004	13.305	0.046	0.046	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.897	0.934	7.413	1.314	1.314	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.010	0.027	13.992	0.047	0.047	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.964	0.978	16.892	0.296	0.296	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.959	-0.980	16.426	-0.275	-0.275	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.048	-0.010	18.811	0.021	0.021	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.912	-0.969	19.565	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	152	ASN	0	-0.043	-0.004	21.815	0.024	0.024	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.025	-0.017	23.421	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.006	0.002	25.926	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.024	0.006	19.222	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.935	0.975	21.442	0.171	0.171	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.912	-0.950	22.454	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.021	0.012	22.992	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.056	-0.038	19.228	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-1.007	-1.016	21.139	-0.178	-0.178	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.945	-0.959	23.578	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.020	-0.017	22.181	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.960	-0.998	17.143	-0.258	-0.258	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.044	-0.017	20.627	0.020	0.020	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.001	-0.005	20.766	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.016	0.019	22.270	0.011	0.011	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.042	-0.046	23.924	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.925	-0.947	26.520	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	170	VAL	0	-0.075	-0.017	21.379	0.006	0.006	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.002	-0.006	24.748	0.009	0.009	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.067	0.035	22.976	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.960	0.976	23.759	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.056	-0.053	24.192	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.042	0.027	17.631	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.018	0.003	20.763	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.007	-0.002	22.202	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.000	-0.002	20.748	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.014	-0.016	15.703	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.888	-0.938	18.893	0.076	0.076	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.893	0.950	21.476	0.024	0.024	0.000	0.000	0.000	0.000
179	A	182	LEU	0	0.011	0.030	16.056	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.040	0.021	16.726	0.013	0.013	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.028	0.006	15.403	0.032	0.032	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.047	0.009	11.761	0.018	0.018	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.841	0.929	12.112	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.886	-0.959	13.656	0.314	0.314	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.747	-0.858	7.215	0.012	0.012	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.008	-0.022	7.339	0.042	0.042	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.119	-0.032	4.152	0.475	0.613	0.000	-0.047	-0.091	0.000
188	A	191	VAL	0	0.037	-0.002	5.446	0.573	0.573	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.888	0.977	8.772	-0.407	-0.407	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.040	-0.043	10.957	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.022	0.025	9.404	0.024	0.024	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.072	0.032	11.655	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.020	-0.011	14.248	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.036	-0.028	14.389	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.015	0.017	13.887	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.007	0.006	17.515	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	200	THR	0	-0.007	-0.008	19.263	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.032	-0.010	19.018	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.024	-0.019	20.951	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.901	-0.960	23.284	0.086	0.086	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.060	-0.036	23.951	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.024	0.002	24.357	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.894	-0.949	26.842	0.047	0.047	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.899	0.944	29.180	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.839	-0.920	28.854	0.086	0.086	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.023	-0.016	30.344	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.949	0.980	32.786	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.028	-0.012	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.022	-0.004	34.245	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.924	-0.977	36.367	0.031	0.031	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.020	0.012	39.095	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.801	0.881	38.618	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	216	ALA	0	-0.028	-0.026	40.984	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.941	-0.951	42.701	0.026	0.026	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.782	-0.878	43.840	0.039	0.039	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.065	-0.032	44.063	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.933	-0.957	46.802	0.019	0.019	0.000	0.000	0.000	0.000
218	A	221	THR	0	0.003	0.002	48.925	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.017	-0.008	50.078	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.003	-0.007	49.550	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.851	-0.910	52.561	0.019	0.019	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.838	0.914	54.455	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.002	-0.006	54.956	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	GLU	-1	-0.844	-0.933	54.955	0.017	0.017	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.907	0.952	58.606	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.078	-0.040	60.144	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.028	0.020	60.095	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.896	-0.929	62.309	0.012	0.012	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.892	0.939	64.762	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.003	-0.006	64.998	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.914	-0.966	64.333	0.013	0.013	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.934	0.970	67.869	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.018	-0.002	70.153	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.011	-0.008	70.100	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.887	-0.939	70.575	0.010	0.010	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.955	-0.975	73.819	0.010	0.010	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.006	-0.002	74.994	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.873	-0.949	73.478	0.011	0.011	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.030	-0.022	77.421	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.905	-0.976	79.716	0.009	0.009	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.004	-0.009	79.901	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.074	-0.034	81.000	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.828	0.926	83.461	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.065	-0.008	85.539	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:3:GLY)