FMO DATABASE

FMODB ID: VQQZ1

Calculation Name: 5EE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EE0

Chain ID: A

ChEMBL ID:

UniProt ID: Q6Z1J6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	364
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5773652.198111
FMO2-HF: Nuclear repulsion	5629226.040585
FMO2-HF: Total energy	-144426.157526
FMO2-MP2: Total energy	-144849.951835

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:16:PRO)

Summations of interaction energy for fragment #1(A:16:PRO)

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.
-11.31	-5.489	2.59	-3.253	-5.156	0.006

Interaction energy analysis for fragmet #1(A:16:PRO)

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 : -0.011

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	18	LEU	0	0.064	0.042	3.795	-0.970	1.252	-0.034	-1.052	-1.136	0.002
4	A	19	GLY	0	0.017	0.007	7.198	0.293	0.293	0.000	0.000	0.000	0.000
5	A	20	ARG	1	0.821	0.909	8.068	0.068	0.068	0.000	0.000	0.000	0.000
6	A	21	PHE	0	-0.008	-0.019	5.195	0.078	0.078	0.000	0.000	0.000	0.000
7	A	22	SER	0	-0.008	-0.016	9.837	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	23	SER	0	0.071	0.025	12.611	0.041	0.041	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.027	0.000	15.048	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.067	-0.021	11.744	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	26	LYS	1	0.938	0.975	16.388	0.007	0.007	0.000	0.000	0.000	0.000
12	A	27	ILE	0	0.002	0.021	18.001	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.039	0.017	20.111	0.026	0.026	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.051	-0.022	22.870	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	30	VAL	0	0.035	0.008	24.055	0.008	0.008	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.025	0.006	26.743	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.030	0.019	29.743	0.005	0.005	0.000	0.000	0.000	0.000
18	A	33	PRO	0	0.009	-0.010	33.198	0.005	0.005	0.000	0.000	0.000	0.000
19	A	34	ASN	0	0.001	0.005	36.334	0.001	0.001	0.000	0.000	0.000	0.000
20	A	35	VAL	0	0.065	0.031	32.063	0.001	0.001	0.000	0.000	0.000	0.000
21	A	36	GLY	0	-0.007	-0.004	34.294	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	37	LYS	1	0.934	0.985	29.351	0.109	0.109	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.064	0.022	32.146	0.002	0.002	0.000	0.000	0.000	0.000
24	A	39	THR	0	-0.035	-0.020	34.683	0.005	0.005	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.041	0.006	26.467	0.006	0.006	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.056	0.037	29.011	0.003	0.003	0.000	0.000	0.000	0.000
27	A	42	ASN	0	0.002	0.020	31.637	0.009	0.009	0.000	0.000	0.000	0.000
28	A	43	ILE	0	-0.047	-0.009	32.547	0.006	0.006	0.000	0.000	0.000	0.000
29	A	44	VAL	0	-0.002	-0.011	28.190	0.007	0.007	0.000	0.000	0.000	0.000
30	A	45	THR	0	0.010	-0.025	31.068	0.008	0.008	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.905	0.976	33.224	0.019	0.019	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.084	-0.028	30.583	0.005	0.005	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.051	-0.045	30.492	0.006	0.006	0.000	0.000	0.000	0.000
34	A	49	ILE	0	-0.053	-0.041	27.990	0.003	0.003	0.000	0.000	0.000	0.000
35	A	50	PRO	0	0.036	0.022	31.804	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	51	ALA	0	0.082	0.037	31.973	0.007	0.007	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.898	-0.939	32.784	0.037	0.037	0.000	0.000	0.000	0.000
38	A	53	ASN	0	-0.054	-0.033	31.513	0.001	0.001	0.000	0.000	0.000	0.000
39	A	54	PHE	0	-0.082	-0.056	26.248	0.013	0.013	0.000	0.000	0.000	0.000
40	A	55	PRO	0	0.051	0.035	30.449	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	PHE	0	-0.043	-0.025	28.677	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	57	CYS	0	-0.116	-0.062	26.387	0.006	0.006	0.000	0.000	0.000	0.000
43	A	58	THR	0	0.003	-0.001	28.363	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	59	ILE	0	0.004	0.017	28.437	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.886	-0.935	29.244	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	61	PRO	0	-0.027	-0.032	31.818	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.059	-0.023	28.321	0.005	0.005	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.896	-0.950	26.775	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.014	0.009	27.397	0.007	0.007	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.884	0.948	24.136	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.033	0.043	25.658	0.003	0.003	0.000	0.000	0.000	0.000
52	A	67	TYR	0	0.036	0.023	25.450	0.005	0.005	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.014	-0.015	21.329	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	69	PRO	0	0.019	0.020	24.558	0.012	0.012	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.777	-0.901	22.497	0.108	0.108	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.848	-0.918	25.651	0.038	0.038	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.708	0.854	19.308	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	73	PHE	0	0.040	0.008	25.763	0.010	0.010	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.819	-0.907	27.313	0.064	0.064	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.029	-0.010	29.469	0.001	0.001	0.000	0.000	0.000	0.000
61	A	76	LEU	0	-0.024	-0.021	26.154	0.001	0.001	0.000	0.000	0.000	0.000
62	A	77	CYS	0	-0.005	0.005	30.536	0.002	0.002	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.025	-0.009	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.083	-0.038	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	80	TYR	0	-0.038	-0.037	30.712	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.856	0.946	35.447	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	82	PRO	0	-0.007	0.015	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	83	LYS	1	0.818	0.906	35.997	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	84	SER	0	-0.041	-0.009	32.437	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.841	-0.931	31.684	0.086	0.086	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.024	-0.014	27.406	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	87	SER	0	0.021	0.001	26.413	0.009	0.009	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.018	0.022	21.340	0.006	0.006	0.000	0.000	0.000	0.000
74	A	89	TYR	0	-0.017	-0.022	22.214	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	90	LEU	0	-0.006	-0.008	19.677	0.012	0.012	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.875	-0.947	21.495	0.026	0.026	0.000	0.000	0.000	0.000
77	A	92	ILE	0	-0.031	-0.026	21.915	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	93	ASN	0	0.079	0.039	23.930	0.017	0.017	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.885	-0.941	25.679	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.014	-0.007	23.268	0.006	0.006	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.048	-0.016	27.894	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	97	GLY	0	-0.001	0.004	30.703	0.006	0.006	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.002	0.008	28.810	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	107	GLY	0	0.008	-0.007	26.792	0.004	0.004	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.025	0.017	27.562	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	109	GLY	0	0.009	0.005	30.260	0.005	0.005	0.000	0.000	0.000	0.000
87	A	110	ASN	0	0.069	0.011	29.571	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	111	ALA	0	0.008	0.009	28.814	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	112	PHE	0	0.039	0.010	25.400	0.001	0.001	0.000	0.000	0.000	0.000
90	A	113	LEU	0	0.030	0.016	24.250	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	114	SER	0	-0.041	-0.028	23.880	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	115	HIS	0	0.024	0.013	24.096	0.000	0.000	0.000	0.000	0.000	0.000
93	A	116	ILE	0	0.010	0.006	21.038	0.001	0.001	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.866	0.934	18.249	0.249	0.249	0.000	0.000	0.000	0.000
95	A	118	ALA	0	-0.009	0.005	18.839	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.046	-0.008	18.914	0.028	0.028	0.000	0.000	0.000	0.000
97	A	120	ASP	-1	-0.798	-0.912	13.805	-0.157	-0.157	0.000	0.000	0.000	0.000
98	A	121	GLY	0	0.047	0.016	14.550	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	122	ILE	0	-0.026	-0.005	17.039	0.053	0.053	0.000	0.000	0.000	0.000
100	A	123	PHE	0	0.027	0.003	20.275	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	124	HIS	0	0.015	0.001	22.810	0.024	0.024	0.000	0.000	0.000	0.000
102	A	125	VAL	0	-0.009	-0.012	24.754	0.004	0.004	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.002	0.004	27.035	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.781	0.853	30.415	0.098	0.098	0.000	0.000	0.000	0.000
105	A	128	ALA	0	-0.010	-0.002	33.551	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	129	PHE	0	-0.050	-0.031	35.465	0.005	0.005	0.000	0.000	0.000	0.000
107	A	130	GLU	-1	-0.781	-0.889	38.973	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	131	ASP	-1	-0.862	-0.915	42.283	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.910	0.939	44.932	0.050	0.050	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.930	-0.958	47.921	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.010	0.004	49.428	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	135	THR	0	0.010	0.000	49.807	0.003	0.003	0.000	0.000	0.000	0.000
113	A	136	HIS	0	-0.013	-0.017	51.285	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	137	ILE	0	-0.058	-0.021	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	ASP	-1	-0.842	-0.902	44.687	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.834	-0.889	42.150	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.047	-0.043	40.920	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	141	VAL	0	-0.071	-0.046	37.194	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	142	ASP	-1	-0.895	-0.959	35.236	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	143	PRO	0	0.024	0.011	31.209	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.009	-0.005	30.164	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.902	0.963	30.533	0.122	0.122	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.876	-0.910	31.452	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.085	-0.043	25.118	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.897	-0.942	26.948	-0.269	-0.269	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.062	-0.050	28.153	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	150	ILE	0	-0.009	-0.010	25.103	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	151	GLY	0	0.012	0.014	23.702	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.832	-0.915	23.855	-0.305	-0.305	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.925	-0.965	25.838	-0.192	-0.192	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.069	-0.052	21.610	0.003	0.003	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.898	0.955	20.466	0.340	0.340	0.000	0.000	0.000	0.000
133	A	156	LEU	0	0.006	0.021	22.225	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	157	LYS	1	0.841	0.904	23.785	0.200	0.200	0.000	0.000	0.000	0.000
135	A	158	ASP	-1	-0.751	-0.864	18.316	-0.444	-0.444	0.000	0.000	0.000	0.000
136	A	159	ILE	0	-0.010	-0.009	20.360	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	160	GLU	-1	-0.863	-0.908	22.329	-0.174	-0.174	0.000	0.000	0.000	0.000
138	A	161	PHE	0	-0.023	-0.024	17.300	0.016	0.016	0.000	0.000	0.000	0.000
139	A	162	VAL	0	0.003	-0.015	17.191	0.010	0.010	0.000	0.000	0.000	0.000
140	A	163	GLN	0	0.008	0.003	19.879	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	164	ASN	0	0.013	0.001	23.384	0.032	0.032	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.863	0.967	17.018	0.268	0.268	0.000	0.000	0.000	0.000
143	A	166	ILE	0	-0.013	-0.015	20.639	0.009	0.009	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.793	-0.890	22.349	-0.160	-0.160	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.939	-0.989	23.055	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.070	-0.026	18.164	0.021	0.021	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.889	-0.950	22.782	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.804	0.915	25.684	0.128	0.128	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.016	-0.029	23.888	0.020	0.020	0.000	0.000	0.000	0.000
150	A	173	MET	0	-0.009	0.003	23.308	0.006	0.006	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.935	0.989	26.205	0.088	0.088	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.796	0.904	28.497	0.059	0.059	0.000	0.000	0.000	0.000
153	A	176	SER	0	0.034	0.028	24.187	0.010	0.010	0.000	0.000	0.000	0.000
154	A	177	ASN	0	0.029	-0.001	26.441	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.879	-0.939	20.576	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.958	0.984	18.230	0.174	0.174	0.000	0.000	0.000	0.000
157	A	180	GLN	0	-0.022	-0.034	13.571	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.024	0.017	16.849	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.839	0.911	19.098	0.201	0.201	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.075	-0.045	13.676	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.799	-0.896	14.030	-0.273	-0.273	0.000	0.000	0.000	0.000
162	A	185	HIS	0	0.048	0.038	15.683	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.848	-0.926	17.436	-0.295	-0.295	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.043	-0.003	10.962	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.035	-0.027	14.890	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.864	-0.933	16.957	-0.291	-0.291	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.923	0.959	15.156	0.545	0.545	0.000	0.000	0.000	0.000
168	A	191	VAL	0	-0.025	-0.010	13.430	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	192	LYS	1	0.942	0.986	16.221	0.287	0.287	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.006	0.003	19.791	0.019	0.019	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.050	-0.029	15.605	0.030	0.030	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.013	-0.021	17.637	0.014	0.014	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.920	-0.968	19.918	-0.261	-0.261	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.949	-0.947	21.499	-0.362	-0.362	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.011	0.007	23.033	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.799	0.897	18.063	0.470	0.470	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.800	-0.913	17.095	-0.486	-0.486	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.021	-0.002	11.857	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.777	0.881	11.505	0.457	0.457	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.069	-0.009	11.635	-0.147	-0.147	0.000	0.000	0.000	0.000
181	A	204	GLY	0	-0.020	0.000	12.460	0.114	0.114	0.000	0.000	0.000	0.000
182	A	205	ASP	-1	-0.958	-0.970	8.990	-1.701	-1.701	0.000	0.000	0.000	0.000
183	A	206	TRP	0	-0.044	-0.022	7.201	0.250	0.250	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.912	0.963	5.916	0.104	0.104	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.042	-0.014	2.423	-2.277	-0.824	1.083	-0.856	-1.679	-0.005
186	A	209	ALA	0	0.016	0.013	3.766	-0.141	0.087	0.000	-0.034	-0.193	0.000
187	A	210	ASP	-1	-0.794	-0.912	6.586	-0.756	-0.756	0.000	0.000	0.000	0.000
188	A	211	ILE	0	-0.012	-0.003	3.240	-0.510	0.229	0.040	-0.223	-0.555	-0.001
189	A	212	GLU	-1	-1.004	-1.000	5.227	0.564	0.564	0.000	0.000	0.000	0.000
190	A	213	ILE	0	0.038	0.027	6.370	0.243	0.243	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.023	0.055	8.541	0.147	0.147	0.000	0.000	0.000	0.000
192	A	215	ASN	0	-0.026	-0.019	5.497	0.132	0.132	0.000	0.000	0.000	0.000
193	A	216	THR	0	-0.092	-0.079	9.704	0.182	0.182	0.000	0.000	0.000	0.000
194	A	217	PHE	0	0.002	-0.010	12.695	0.063	0.063	0.000	0.000	0.000	0.000
195	A	218	GLN	0	-0.101	-0.060	10.400	0.081	0.081	0.000	0.000	0.000	0.000
196	A	219	LEU	0	-0.017	-0.002	14.102	0.055	0.055	0.000	0.000	0.000	0.000
197	A	220	LEU	0	-0.011	-0.018	15.483	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	221	THR	0	-0.032	-0.017	17.002	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.022	-0.017	11.606	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	223	LYS	1	0.855	0.950	12.423	0.259	0.259	0.000	0.000	0.000	0.000
201	A	224	PRO	0	0.019	0.023	11.915	0.015	0.015	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.042	-0.016	14.639	0.095	0.095	0.000	0.000	0.000	0.000
203	A	226	VAL	0	-0.027	-0.006	18.096	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	227	TYR	0	0.035	0.012	20.350	0.038	0.038	0.000	0.000	0.000	0.000
205	A	228	LEU	0	-0.013	0.006	23.807	0.012	0.012	0.000	0.000	0.000	0.000
206	A	229	VAL	0	0.016	-0.001	26.766	0.002	0.002	0.000	0.000	0.000	0.000
207	A	230	ASN	0	0.052	0.023	29.856	0.014	0.014	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.031	-0.011	32.519	0.000	0.000	0.000	0.000	0.000	0.000
209	A	232	SER	0	0.058	0.022	36.045	0.007	0.007	0.000	0.000	0.000	0.000
210	A	233	GLU	-1	-0.771	-0.851	38.392	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.944	0.970	39.854	0.058	0.058	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.815	-0.912	37.296	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	236	TYR	0	-0.026	-0.026	31.907	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.048	-0.030	36.175	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	238	ARG	1	0.829	0.915	38.740	0.076	0.076	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.920	0.967	33.466	0.060	0.060	0.000	0.000	0.000	0.000
217	A	240	LYS	1	0.905	0.943	35.851	0.074	0.074	0.000	0.000	0.000	0.000
218	A	241	ASN	0	0.010	-0.021	34.820	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	242	LYS	1	0.846	0.935	36.175	0.086	0.086	0.000	0.000	0.000	0.000
220	A	243	PHE	0	0.035	0.018	34.346	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	244	LEU	0	-0.006	0.001	29.258	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	245	PRO	0	-0.003	-0.005	30.796	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	246	LYS	1	1.001	0.999	30.983	0.135	0.135	0.000	0.000	0.000	0.000
224	A	247	ILE	0	0.021	0.025	27.241	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	248	HIS	0	-0.011	-0.022	25.344	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	249	ALA	0	0.012	0.002	25.800	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	250	TRP	0	0.049	0.029	23.497	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.021	0.016	21.390	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	252	GLN	0	-0.092	-0.053	21.516	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	253	GLU	-1	-0.960	-0.958	21.698	-0.289	-0.289	0.000	0.000	0.000	0.000
231	A	254	HIS	1	0.795	0.885	20.834	0.314	0.314	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.080	0.019	17.086	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.046	-0.017	16.658	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.804	-0.900	15.635	-0.566	-0.566	0.000	0.000	0.000	0.000
235	A	258	THR	0	-0.006	-0.022	18.135	0.035	0.035	0.000	0.000	0.000	0.000
236	A	259	ILE	0	0.011	0.022	20.235	0.005	0.005	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.061	-0.046	22.334	0.017	0.017	0.000	0.000	0.000	0.000
238	A	261	PRO	0	-0.040	-0.017	26.061	0.004	0.004	0.000	0.000	0.000	0.000
239	A	262	PHE	0	0.004	-0.007	29.799	0.009	0.009	0.000	0.000	0.000	0.000
240	A	263	SER	0	0.040	0.038	31.871	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	264	CYS	0	-0.018	-0.014	33.930	0.005	0.005	0.000	0.000	0.000	0.000
242	A	265	ALA	0	-0.009	0.002	35.474	0.006	0.006	0.000	0.000	0.000	0.000
243	A	266	PHE	0	0.073	0.027	35.677	0.004	0.004	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.707	-0.851	33.050	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.924	0.961	36.254	0.039	0.039	0.000	0.000	0.000	0.000
246	A	269	LEU	0	-0.068	-0.025	38.462	0.004	0.004	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.009	-0.019	36.440	0.004	0.004	0.000	0.000	0.000	0.000
248	A	271	ALA	0	-0.022	-0.014	36.600	0.004	0.004	0.000	0.000	0.000	0.000
249	A	272	ASP	-1	-0.957	-0.977	38.526	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	273	MET	0	-0.085	-0.012	41.836	0.002	0.002	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.034	0.023	42.004	0.002	0.002	0.000	0.000	0.000	0.000
252	A	275	PRO	0	0.025	-0.006	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	276	ASP	-1	-0.911	-0.955	41.754	0.002	0.002	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.895	-0.948	44.877	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.035	0.011	40.155	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	279	ALA	0	-0.002	0.000	41.225	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	280	LYS	1	0.891	0.959	42.208	0.011	0.011	0.000	0.000	0.000	0.000
258	A	281	TYR	0	-0.044	-0.078	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	282	CYS	0	-0.026	-0.018	39.133	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	283	ALA	0	-0.036	-0.016	41.451	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	284	GLU	-1	-0.973	-0.987	43.720	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.025	-0.017	43.231	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	286	GLN	0	-0.060	-0.010	41.746	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.041	0.001	37.700	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.052	0.018	34.620	0.005	0.005	0.000	0.000	0.000	0.000
266	A	289	SER	0	-0.002	-0.005	32.844	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	290	VAL	0	-0.043	-0.022	27.819	0.001	0.001	0.000	0.000	0.000	0.000
268	A	291	ILE	0	0.038	0.014	27.975	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	292	PRO	0	0.065	0.018	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	293	LYS	1	0.967	0.996	23.910	0.108	0.108	0.000	0.000	0.000	0.000
271	A	294	ILE	0	0.003	0.037	23.156	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	295	ILE	0	0.040	0.024	22.605	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	296	LYS	1	0.868	0.922	21.098	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	297	THR	0	-0.078	-0.068	18.865	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	298	GLY	0	0.038	0.020	17.770	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	299	PHE	0	-0.015	-0.005	17.020	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	300	ALA	0	-0.010	-0.013	14.683	0.013	0.013	0.000	0.000	0.000	0.000
278	A	301	ALA	0	-0.031	-0.011	13.057	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	302	ILE	0	-0.015	0.004	12.707	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	303	HIS	0	-0.027	-0.013	8.982	0.153	0.153	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.033	-0.007	11.138	0.202	0.202	0.000	0.000	0.000	0.000
282	A	305	ILE	0	-0.061	-0.036	12.156	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	306	TYR	0	0.002	-0.018	14.967	0.011	0.011	0.000	0.000	0.000	0.000
284	A	307	PHE	0	-0.006	0.015	17.629	0.012	0.012	0.000	0.000	0.000	0.000
285	A	308	PHE	0	0.024	-0.006	19.643	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	309	THR	0	0.013	0.024	23.426	0.026	0.026	0.000	0.000	0.000	0.000
287	A	310	ALA	0	0.020	-0.017	26.119	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	311	GLY	0	0.012	0.014	29.274	0.007	0.007	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.009	-0.005	32.908	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	313	ASP	-1	-0.860	-0.922	34.746	0.105	0.105	0.000	0.000	0.000	0.000
291	A	314	GLU	-1	-0.928	-0.976	29.701	0.151	0.151	0.000	0.000	0.000	0.000
292	A	315	VAL	0	0.007	0.012	28.452	0.010	0.010	0.000	0.000	0.000	0.000
293	A	316	LYS	1	0.926	0.982	25.309	-0.184	-0.184	0.000	0.000	0.000	0.000
294	A	317	CYS	0	-0.061	-0.009	22.274	0.018	0.018	0.000	0.000	0.000	0.000
295	A	318	TRP	0	0.009	-0.009	20.815	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	319	GLN	0	-0.001	-0.002	17.686	0.038	0.038	0.000	0.000	0.000	0.000
297	A	320	ILE	0	-0.033	-0.028	13.970	0.033	0.033	0.000	0.000	0.000	0.000
298	A	321	ARG	1	1.002	1.027	5.882	-1.685	-1.685	0.000	0.000	0.000	0.000
299	A	322	ARG	1	1.005	1.041	7.824	-0.142	-0.142	0.000	0.000	0.000	0.000
300	A	323	GLN	0	-0.025	-0.031	2.046	-3.262	-2.083	1.501	-1.088	-1.593	0.010
301	A	324	THR	0	-0.071	-0.064	7.830	0.291	0.291	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.959	0.976	9.501	-2.009	-2.009	0.000	0.000	0.000	0.000
303	A	326	ALA	0	0.030	0.008	13.189	-0.109	-0.109	0.000	0.000	0.000	0.000
304	A	327	PRO	0	-0.012	-0.002	15.887	-0.068	-0.068	0.000	0.000	0.000	0.000
305	A	328	GLN	0	-0.003	-0.015	13.460	0.068	0.068	0.000	0.000	0.000	0.000
306	A	329	ALA	0	-0.004	0.009	16.276	-0.060	-0.060	0.000	0.000	0.000	0.000
307	A	330	ALA	0	0.019	0.004	17.556	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	331	GLY	0	0.001	0.009	19.984	-0.047	-0.047	0.000	0.000	0.000	0.000
309	A	332	THR	0	-0.120	-0.058	17.971	-0.042	-0.042	0.000	0.000	0.000	0.000
310	A	333	ILE	0	-0.025	0.004	21.042	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.053	0.010	24.296	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	335	THR	0	0.042	0.021	23.793	0.023	0.023	0.000	0.000	0.000	0.000
313	A	336	ASP	-1	-0.845	-0.925	24.514	0.238	0.238	0.000	0.000	0.000	0.000
314	A	337	PHE	0	-0.058	-0.025	24.123	0.007	0.007	0.000	0.000	0.000	0.000
315	A	338	GLU	-1	-0.854	-0.917	18.102	0.541	0.541	0.000	0.000	0.000	0.000
316	A	339	ARG	1	0.800	0.894	22.125	-0.222	-0.222	0.000	0.000	0.000	0.000
317	A	340	GLY	0	-0.007	-0.005	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	341	PHE	0	0.019	0.026	20.487	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	342	ILE	0	-0.069	-0.017	23.903	0.001	0.001	0.000	0.000	0.000	0.000
320	A	343	CYS	0	-0.069	-0.035	23.033	0.013	0.013	0.000	0.000	0.000	0.000
321	A	344	ALA	0	0.001	0.008	20.746	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	345	GLU	-1	-0.848	-0.924	22.831	0.250	0.250	0.000	0.000	0.000	0.000
323	A	346	VAL	0	-0.001	0.009	19.758	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	347	MET	0	0.007	0.029	23.093	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.931	0.973	17.369	-0.309	-0.309	0.000	0.000	0.000	0.000
326	A	349	PHE	0	0.041	0.009	22.257	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	350	ASP	-1	-0.908	-0.971	22.227	0.138	0.138	0.000	0.000	0.000	0.000
328	A	351	ASP	-1	-0.863	-0.930	24.505	0.198	0.198	0.000	0.000	0.000	0.000
329	A	352	LEU	0	-0.029	-0.023	26.737	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	353	LYS	1	0.894	0.962	27.898	-0.093	-0.093	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.997	-0.988	28.601	0.108	0.108	0.000	0.000	0.000	0.000
332	A	355	LEU	0	-0.048	-0.019	29.998	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	356	GLY	0	-0.002	-0.001	32.241	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	357	SER	0	-0.028	-0.030	33.511	0.000	0.000	0.000	0.000	0.000	0.000
335	A	358	GLU	-1	-0.795	-0.915	31.390	0.173	0.173	0.000	0.000	0.000	0.000
336	A	359	SER	0	-0.016	-0.017	32.479	0.009	0.009	0.000	0.000	0.000	0.000
337	A	360	ALA	0	0.021	0.021	34.133	0.003	0.003	0.000	0.000	0.000	0.000
338	A	361	VAL	0	0.031	0.018	27.866	0.001	0.001	0.000	0.000	0.000	0.000
339	A	362	LYS	1	0.859	0.923	30.509	-0.166	-0.166	0.000	0.000	0.000	0.000
340	A	363	ALA	0	-0.033	-0.013	32.030	0.004	0.004	0.000	0.000	0.000	0.000
341	A	364	ALA	0	-0.024	0.004	30.650	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	365	GLY	0	-0.032	-0.010	29.689	0.005	0.005	0.000	0.000	0.000	0.000
343	A	366	LYS	1	0.926	0.958	24.492	-0.179	-0.179	0.000	0.000	0.000	0.000
344	A	367	TYR	0	-0.036	-0.019	25.778	0.011	0.011	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.838	0.925	18.504	-0.412	-0.412	0.000	0.000	0.000	0.000
346	A	369	GLN	0	0.045	0.011	24.559	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	370	GLU	-1	-0.872	-0.928	18.923	0.529	0.529	0.000	0.000	0.000	0.000
348	A	371	GLY	0	0.052	0.016	19.505	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	372	LYS	1	0.987	0.970	17.643	-0.512	-0.512	0.000	0.000	0.000	0.000
350	A	373	THR	0	-0.074	-0.045	13.842	0.059	0.059	0.000	0.000	0.000	0.000
351	A	374	TYR	0	-0.012	0.005	13.025	0.206	0.206	0.000	0.000	0.000	0.000
352	A	375	VAL	0	-0.013	-0.008	9.189	0.130	0.130	0.000	0.000	0.000	0.000
353	A	376	VAL	0	-0.010	-0.002	12.259	-0.116	-0.116	0.000	0.000	0.000	0.000
354	A	377	GLN	0	-0.068	-0.039	12.664	0.026	0.026	0.000	0.000	0.000	0.000
355	A	378	ASP	-1	-0.786	-0.899	14.338	0.178	0.178	0.000	0.000	0.000	0.000
356	A	379	GLY	0	0.002	-0.009	16.139	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	380	ASP	-1	-0.816	-0.900	17.296	0.472	0.472	0.000	0.000	0.000	0.000
358	A	381	ILE	0	0.005	0.008	20.071	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	382	ILE	0	-0.038	-0.026	18.774	0.010	0.010	0.000	0.000	0.000	0.000
360	A	383	PHE	0	-0.004	0.004	23.398	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	384	PHE	0	0.013	-0.003	19.965	0.008	0.008	0.000	0.000	0.000	0.000
362	A	385	LYS	1	0.913	0.963	25.499	-0.257	-0.257	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.007	-0.013	26.147	0.025	0.025	0.000	0.000	0.000	0.000
364	A	387	ASN	0	-0.001	0.001	27.949	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)