FMO DATABASE

FMODB ID: Q8QQY

Calculation Name: 2A2F-X-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A2F

Chain ID: X

ChEMBL ID:

UniProt ID: Q9VDE6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4464454.632105
FMO2-HF: Nuclear repulsion	4335636.407022
FMO2-HF: Total energy	-128818.225083
FMO2-MP2: Total energy	-129188.468918

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(X:2:ACE )

Summations of interaction energy for fragment #1(X:2:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.915	3.14	-0.005	-0.397	-0.822	0

Interaction energy analysis for fragmet #1(X:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.015

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].
3	X	4	ILE	0	0.083	0.040	3.841	0.832	1.677	-0.005	-0.353	-0.487
4	X	5	LEU	0	0.024	0.009	6.541	0.325	0.325	0.000	0.000	0.000
5	X	6	TRP	0	0.001	0.010	4.254	0.028	0.169	0.000	-0.025	-0.116
6	X	7	GLU	-1	-0.830	-0.940	4.562	0.253	0.492	0.000	-0.019	-0.219
7	X	8	LEU	0	-0.054	-0.013	7.769	0.163	0.163	0.000	0.000	0.000
8	X	9	LEU	0	-0.002	-0.002	10.742	0.091	0.091	0.000	0.000	0.000
9	X	10	HIS	0	-0.003	-0.006	8.061	0.115	0.115	0.000	0.000	0.000
10	X	11	ASN	0	0.038	0.025	11.173	0.078	0.078	0.000	0.000	0.000
11	X	12	MET	0	-0.035	-0.010	13.777	0.022	0.022	0.000	0.000	0.000
12	X	13	ARG	1	0.881	0.960	13.403	0.097	0.097	0.000	0.000	0.000
13	X	14	ASP	-1	-0.878	-0.954	14.618	0.010	0.010	0.000	0.000	0.000
14	X	15	HIS	0	0.015	0.008	17.361	0.018	0.018	0.000	0.000	0.000
15	X	16	TYR	0	0.025	0.007	19.653	0.010	0.010	0.000	0.000	0.000
16	X	17	ASN	0	0.000	-0.023	20.535	0.005	0.005	0.000	0.000	0.000
17	X	18	GLU	-1	-0.854	-0.910	21.494	0.014	0.014	0.000	0.000	0.000
18	X	19	VAL	0	-0.031	-0.017	23.301	0.004	0.004	0.000	0.000	0.000
19	X	20	LEU	0	-0.027	-0.008	24.701	0.002	0.002	0.000	0.000	0.000
20	X	21	LEU	0	-0.021	0.001	24.746	0.004	0.004	0.000	0.000	0.000
21	X	22	GLN	0	-0.057	-0.058	25.481	0.001	0.001	0.000	0.000	0.000
22	X	23	ARG	1	0.912	0.986	29.200	0.021	0.021	0.000	0.000	0.000
23	X	24	TRP	0	-0.039	-0.043	28.625	0.001	0.001	0.000	0.000	0.000
24	X	25	VAL	0	0.045	-0.002	30.951	0.002	0.002	0.000	0.000	0.000
25	X	26	HIS	0	-0.050	-0.003	33.288	0.002	0.002	0.000	0.000	0.000
26	X	27	VAL	0	0.028	0.010	35.151	0.000	0.000	0.000	0.000	0.000
27	X	28	PHE	0	-0.003	-0.012	35.445	0.001	0.001	0.000	0.000	0.000
28	X	29	ARG	1	0.917	0.967	37.586	-0.005	-0.005	0.000	0.000	0.000
29	X	30	GLU	-1	-0.914	-0.960	39.365	-0.009	-0.009	0.000	0.000	0.000
30	X	31	ILE	0	0.016	0.033	40.710	0.000	0.000	0.000	0.000	0.000
31	X	32	LEU	0	-0.056	-0.017	41.725	0.001	0.001	0.000	0.000	0.000
32	X	33	ASP	-1	-0.899	-0.962	43.413	0.002	0.002	0.000	0.000	0.000
33	X	34	LYS	1	0.899	0.930	44.686	0.008	0.008	0.000	0.000	0.000
34	X	35	GLU	-1	-0.914	-0.957	46.565	-0.006	-0.006	0.000	0.000	0.000
35	X	36	GLN	0	-0.058	-0.014	46.961	0.000	0.000	0.000	0.000	0.000
36	X	37	PHE	0	-0.065	-0.042	39.774	0.001	0.001	0.000	0.000	0.000
37	X	38	LEU	0	0.013	0.017	45.854	0.001	0.001	0.000	0.000	0.000
38	X	39	PRO	0	-0.045	-0.024	48.592	-0.001	-0.001	0.000	0.000	0.000
39	X	40	MET	0	-0.004	0.025	46.869	0.000	0.000	0.000	0.000	0.000
40	X	41	VAL	0	0.028	-0.031	50.524	0.000	0.000	0.000	0.000	0.000
41	X	42	VAL	0	0.024	0.016	53.605	0.000	0.000	0.000	0.000	0.000
42	X	43	GLN	0	-0.095	-0.069	56.248	0.000	0.000	0.000	0.000	0.000
43	X	44	ASN	0	0.075	0.023	58.350	0.000	0.000	0.000	0.000	0.000
44	X	45	THR	0	0.117	0.046	57.470	0.000	0.000	0.000	0.000	0.000
45	X	46	GLU	-1	-0.952	-0.963	56.288	-0.012	-0.012	0.000	0.000	0.000
46	X	47	GLU	-1	-0.983	-0.990	53.714	-0.008	-0.008	0.000	0.000	0.000
47	X	48	TYR	0	-0.006	-0.022	52.570	-0.001	-0.001	0.000	0.000	0.000
48	X	49	GLU	-1	-0.868	-0.954	52.263	-0.013	-0.013	0.000	0.000	0.000
49	X	50	CYS	0	-0.006	0.016	49.257	-0.001	-0.001	0.000	0.000	0.000
50	X	51	ILE	0	-0.108	-0.041	47.540	-0.001	-0.001	0.000	0.000	0.000
51	X	52	ILE	0	-0.042	-0.023	47.378	-0.001	-0.001	0.000	0.000	0.000
52	X	53	GLU	-1	-0.934	-0.961	47.923	-0.017	-0.017	0.000	0.000	0.000
53	X	54	ARG	1	0.849	0.943	41.399	0.017	0.017	0.000	0.000	0.000
54	X	55	PHE	0	-0.067	-0.055	40.837	-0.001	-0.001	0.000	0.000	0.000
55	X	56	PRO	0	0.013	0.026	42.516	0.001	0.001	0.000	0.000	0.000
56	X	57	PHE	0	0.013	-0.010	45.363	0.001	0.001	0.000	0.000	0.000
57	X	58	HIS	0	-0.016	-0.019	47.825	-0.001	-0.001	0.000	0.000	0.000
58	X	59	SER	0	-0.014	-0.010	50.713	0.001	0.001	0.000	0.000	0.000
59	X	60	GLU	-1	-0.902	-0.936	53.910	-0.005	-0.005	0.000	0.000	0.000
60	X	61	GLN	0	-0.052	-0.045	57.006	0.000	0.000	0.000	0.000	0.000
61	X	62	LEU	0	-0.017	0.003	60.298	0.000	0.000	0.000	0.000	0.000
62	X	63	GLU	-1	-0.929	-0.979	60.659	-0.004	-0.004	0.000	0.000	0.000
63	X	64	ASN	0	0.163	0.125	57.993	0.000	0.000	0.000	0.000	0.000
64	X	65	ALA	0	0.049	0.019	58.372	0.000	0.000	0.000	0.000	0.000
65	X	66	PRO	0	-0.001	0.026	59.851	0.000	0.000	0.000	0.000	0.000
66	X	67	PHE	0	-0.001	-0.033	59.620	0.001	0.001	0.000	0.000	0.000
67	X	68	PRO	0	0.040	0.020	55.792	0.000	0.000	0.000	0.000	0.000
68	X	69	LYS	1	0.844	0.928	54.208	0.000	0.000	0.000	0.000	0.000
69	X	70	LYS	1	0.782	0.932	53.766	0.005	0.005	0.000	0.000	0.000
70	X	71	PHE	0	-0.006	0.011	49.523	0.000	0.000	0.000	0.000	0.000
71	X	72	PRO	0	-0.054	-0.022	48.304	0.001	0.001	0.000	0.000	0.000
72	X	73	PHE	0	0.032	0.003	44.689	0.001	0.001	0.000	0.000	0.000
73	X	74	SER	0	0.008	0.000	43.434	-0.001	-0.001	0.000	0.000	0.000
74	X	75	ARG	1	1.007	0.974	44.024	0.007	0.007	0.000	0.000	0.000
75	X	76	MET	0	-0.025	-0.013	38.109	-0.002	-0.002	0.000	0.000	0.000
76	X	77	VAL	0	0.013	0.011	39.674	-0.002	-0.002	0.000	0.000	0.000
77	X	78	PRO	0	0.003	0.010	40.289	-0.002	-0.002	0.000	0.000	0.000
78	X	79	GLU	-1	-0.935	-0.966	39.102	-0.015	-0.015	0.000	0.000	0.000
79	X	80	VAL	0	-0.006	-0.013	34.555	-0.002	-0.002	0.000	0.000	0.000
80	X	81	TYR	0	-0.004	0.000	35.708	-0.003	-0.003	0.000	0.000	0.000
81	X	82	HIS	0	-0.001	-0.007	36.912	-0.002	-0.002	0.000	0.000	0.000
82	X	83	GLN	0	-0.003	0.002	32.452	-0.001	-0.001	0.000	0.000	0.000
83	X	84	ALA	0	0.008	-0.007	32.110	-0.004	-0.004	0.000	0.000	0.000
84	X	85	LYS	1	0.927	0.975	32.557	0.025	0.025	0.000	0.000	0.000
85	X	86	GLU	-1	-0.901	-0.959	34.308	-0.039	-0.039	0.000	0.000	0.000
86	X	87	PHE	0	-0.045	0.008	24.799	-0.004	-0.004	0.000	0.000	0.000
87	X	88	MET	0	0.011	-0.001	29.742	-0.007	-0.007	0.000	0.000	0.000
88	X	89	TYR	0	0.066	0.032	31.035	-0.005	-0.005	0.000	0.000	0.000
89	X	90	ALA	0	-0.021	-0.003	29.381	-0.004	-0.004	0.000	0.000	0.000
90	X	91	CYS	0	-0.048	-0.032	26.559	-0.008	-0.008	0.000	0.000	0.000
91	X	92	MET	0	-0.007	0.016	27.823	-0.007	-0.007	0.000	0.000	0.000
92	X	93	LYS	1	0.953	0.985	30.324	0.051	0.051	0.000	0.000	0.000
93	X	94	PHE	0	0.012	0.003	22.470	-0.006	-0.006	0.000	0.000	0.000
94	X	95	ALA	0	-0.007	-0.017	26.148	-0.008	-0.008	0.000	0.000	0.000
95	X	96	GLU	-1	-0.915	-0.978	27.140	-0.069	-0.069	0.000	0.000	0.000
96	X	97	GLU	-1	-0.959	-0.963	28.591	-0.086	-0.086	0.000	0.000	0.000
97	X	98	LEU	0	-0.136	-0.046	22.691	-0.007	-0.007	0.000	0.000	0.000
98	X	99	THR	0	-0.106	-0.063	26.544	-0.006	-0.006	0.000	0.000	0.000
99	X	100	LEU	0	-0.020	0.011	24.347	-0.002	-0.002	0.000	0.000	0.000
100	X	101	SER	0	0.001	-0.003	28.514	0.010	0.010	0.000	0.000	0.000
101	X	102	PRO	0	0.099	0.023	30.687	-0.002	-0.002	0.000	0.000	0.000
102	X	103	ASN	0	0.005	-0.002	31.788	0.000	0.000	0.000	0.000	0.000
103	X	104	GLU	-1	-0.898	-0.946	26.887	-0.104	-0.104	0.000	0.000	0.000
104	X	105	VAL	0	0.015	0.020	27.049	-0.005	-0.005	0.000	0.000	0.000
105	X	106	ALA	0	0.046	0.015	28.741	0.001	0.001	0.000	0.000	0.000
106	X	107	ALA	0	-0.089	-0.042	26.650	0.003	0.003	0.000	0.000	0.000
107	X	108	MET	0	-0.008	-0.005	20.666	-0.003	-0.003	0.000	0.000	0.000
108	X	109	VAL	0	0.014	0.014	24.906	0.002	0.002	0.000	0.000	0.000
109	X	110	ARG	1	0.912	0.956	26.814	0.050	0.050	0.000	0.000	0.000
110	X	111	LYS	1	0.913	0.955	23.146	0.079	0.079	0.000	0.000	0.000
111	X	112	ALA	0	0.010	-0.001	21.778	0.004	0.004	0.000	0.000	0.000
112	X	113	ALA	0	0.050	0.001	22.861	0.005	0.005	0.000	0.000	0.000
113	X	114	ASN	0	0.058	0.011	25.974	0.006	0.006	0.000	0.000	0.000
114	X	115	LEU	0	-0.026	0.028	19.267	0.008	0.008	0.000	0.000	0.000
115	X	116	LEU	0	0.009	0.001	20.840	0.008	0.008	0.000	0.000	0.000
116	X	117	LEU	0	0.012	0.027	23.625	0.008	0.008	0.000	0.000	0.000
117	X	118	THR	0	-0.016	-0.024	25.906	0.006	0.006	0.000	0.000	0.000
118	X	119	ARG	1	0.877	0.950	17.713	0.006	0.006	0.000	0.000	0.000
119	X	120	SER	0	0.018	-0.009	24.501	0.008	0.008	0.000	0.000	0.000
120	X	121	PHE	0	0.057	0.026	25.947	0.004	0.004	0.000	0.000	0.000
121	X	122	SER	0	0.015	0.007	26.680	0.005	0.005	0.000	0.000	0.000
122	X	123	GLY	0	-0.006	-0.013	26.354	0.005	0.005	0.000	0.000	0.000
123	X	124	CYS	0	-0.001	0.009	27.183	0.003	0.003	0.000	0.000	0.000
124	X	125	LEU	0	0.002	0.008	30.394	0.003	0.003	0.000	0.000	0.000
125	X	126	SER	0	-0.042	-0.007	28.916	0.003	0.003	0.000	0.000	0.000
126	X	127	VAL	0	-0.037	-0.027	29.014	0.003	0.003	0.000	0.000	0.000
127	X	128	VAL	0	0.009	-0.008	31.643	0.001	0.001	0.000	0.000	0.000
128	X	129	PHE	0	0.016	0.003	34.456	0.000	0.000	0.000	0.000	0.000
129	X	130	ARG	1	0.935	0.981	27.578	-0.036	-0.036	0.000	0.000	0.000
130	X	131	GLN	0	-0.033	-0.007	35.576	0.000	0.000	0.000	0.000	0.000
131	X	132	PRO	0	0.037	0.022	38.219	-0.001	-0.001	0.000	0.000	0.000
132	X	133	SER	0	-0.023	-0.026	41.467	-0.001	-0.001	0.000	0.000	0.000
133	X	134	ILE	0	-0.013	0.019	39.291	-0.001	-0.001	0.000	0.000	0.000
134	X	135	THR	0	0.032	0.014	42.552	0.002	0.002	0.000	0.000	0.000
135	X	136	LEU	0	0.059	0.010	44.691	0.000	0.000	0.000	0.000	0.000
136	X	137	THR	0	0.021	-0.002	46.006	0.000	0.000	0.000	0.000	0.000
137	X	138	GLN	0	0.084	0.046	44.079	0.000	0.000	0.000	0.000	0.000
138	X	139	LEU	0	0.018	0.015	40.200	-0.001	-0.001	0.000	0.000	0.000
139	X	140	ILE	0	0.008	0.003	42.176	-0.001	-0.001	0.000	0.000	0.000
140	X	141	GLN	0	-0.062	-0.034	44.293	0.000	0.000	0.000	0.000	0.000
141	X	142	ILE	0	0.048	0.019	38.185	-0.001	-0.001	0.000	0.000	0.000
142	X	143	ILE	0	-0.032	-0.009	39.199	-0.001	-0.001	0.000	0.000	0.000
143	X	144	ILE	0	0.002	0.003	40.840	-0.001	-0.001	0.000	0.000	0.000
144	X	145	ASP	-1	-0.768	-0.869	40.951	-0.004	-0.004	0.000	0.000	0.000
145	X	146	THR	0	-0.068	-0.053	36.595	-0.001	-0.001	0.000	0.000	0.000
146	X	147	GLN	0	0.011	0.010	38.404	-0.001	-0.001	0.000	0.000	0.000
147	X	148	TYR	0	-0.031	-0.025	40.806	-0.001	-0.001	0.000	0.000	0.000
148	X	149	LEU	0	0.001	0.010	36.588	-0.002	-0.002	0.000	0.000	0.000
149	X	150	GLU	-1	-0.914	-0.963	36.337	-0.005	-0.005	0.000	0.000	0.000
150	X	151	LYS	1	0.880	0.942	38.048	0.003	0.003	0.000	0.000	0.000
151	X	152	ALA	0	0.022	0.024	39.528	-0.001	-0.001	0.000	0.000	0.000
152	X	153	GLY	0	0.002	0.000	36.339	-0.002	-0.002	0.000	0.000	0.000
153	X	154	PRO	0	-0.011	-0.022	36.586	-0.003	-0.003	0.000	0.000	0.000
154	X	155	PHE	0	0.075	0.042	38.592	-0.002	-0.002	0.000	0.000	0.000
155	X	156	LEU	0	-0.016	-0.002	34.121	-0.002	-0.002	0.000	0.000	0.000
156	X	157	ASP	-1	-0.860	-0.931	33.598	-0.040	-0.040	0.000	0.000	0.000
157	X	158	GLU	-1	-0.939	-0.973	35.657	-0.026	-0.026	0.000	0.000	0.000
158	X	159	PHE	0	-0.014	0.006	35.100	-0.001	-0.001	0.000	0.000	0.000
159	X	160	VAL	0	0.028	0.011	31.746	-0.002	-0.002	0.000	0.000	0.000
160	X	161	CYS	0	-0.062	0.014	34.931	-0.003	-0.003	0.000	0.000	0.000
161	X	162	HIS	0	0.054	0.026	37.080	-0.002	-0.002	0.000	0.000	0.000
162	X	163	MET	0	-0.084	-0.021	34.366	0.000	0.000	0.000	0.000	0.000
163	X	164	THR	0	-0.031	-0.065	32.558	-0.002	-0.002	0.000	0.000	0.000
164	X	165	ASN	0	-0.038	-0.015	35.847	0.001	0.001	0.000	0.000	0.000
165	X	166	THR	0	-0.062	-0.040	34.436	-0.002	-0.002	0.000	0.000	0.000
166	X	167	GLU	-1	-0.922	-0.959	37.312	-0.030	-0.030	0.000	0.000	0.000
167	X	168	ARG	1	0.961	0.960	36.471	0.023	0.023	0.000	0.000	0.000
168	X	169	NME	0	-0.062	-0.018	33.766	0.001	0.001	0.000	0.000	0.000
169	X	175	ACE	0	0.011	-0.007	31.692	-0.001	-0.001	0.000	0.000	0.000
170	X	176	ALA	0	-0.017	-0.022	29.962	0.003	0.003	0.000	0.000	0.000
171	X	177	MET	0	-0.021	0.014	29.380	0.002	0.002	0.000	0.000	0.000
172	X	178	PHE	0	0.017	-0.010	30.659	0.001	0.001	0.000	0.000	0.000
173	X	179	HIS	0	0.013	0.016	32.749	0.004	0.004	0.000	0.000	0.000
174	X	180	VAL	0	0.016	0.018	32.811	0.002	0.002	0.000	0.000	0.000
175	X	181	ALA	0	0.043	0.022	32.485	0.000	0.000	0.000	0.000	0.000
176	X	182	ARG	1	0.939	0.992	34.487	-0.016	-0.016	0.000	0.000	0.000
177	X	183	GLN	0	0.014	-0.015	34.055	-0.001	-0.001	0.000	0.000	0.000
178	X	184	ASP	-1	-0.884	-0.954	33.360	0.027	0.027	0.000	0.000	0.000
179	X	185	ALA	0	0.014	0.005	35.570	0.000	0.000	0.000	0.000	0.000
180	X	186	GLU	-1	-0.891	-0.958	38.617	0.016	0.016	0.000	0.000	0.000
181	X	187	LYS	1	0.881	0.956	34.020	-0.029	-0.029	0.000	0.000	0.000
182	X	188	GLN	0	-0.019	-0.011	35.465	0.001	0.001	0.000	0.000	0.000
183	X	189	VAL	0	0.015	0.014	39.427	-0.001	-0.001	0.000	0.000	0.000
184	X	190	GLY	0	0.034	0.007	42.572	0.000	0.000	0.000	0.000	0.000
185	X	191	LEU	0	-0.005	-0.012	38.580	0.000	0.000	0.000	0.000	0.000
186	X	192	ARG	1	0.837	0.926	39.118	-0.016	-0.016	0.000	0.000	0.000
187	X	193	ILE	0	0.018	0.019	44.864	-0.001	-0.001	0.000	0.000	0.000
188	X	194	CYS	0	-0.056	-0.044	45.412	0.000	0.000	0.000	0.000	0.000
189	X	195	SER	0	0.048	0.025	45.069	0.000	0.000	0.000	0.000	0.000
190	X	196	LYS	1	0.942	0.991	47.111	-0.012	-0.012	0.000	0.000	0.000
191	X	197	ILE	0	-0.050	-0.029	50.059	0.000	0.000	0.000	0.000	0.000
192	X	198	ASP	-1	-0.852	-0.924	47.566	0.021	0.021	0.000	0.000	0.000
193	X	199	GLU	-1	-0.893	-0.944	49.996	0.015	0.015	0.000	0.000	0.000
194	X	200	PHE	0	-0.025	-0.008	52.851	-0.001	-0.001	0.000	0.000	0.000
195	X	201	PHE	0	-0.012	-0.024	54.036	0.000	0.000	0.000	0.000	0.000
196	X	202	GLU	-1	-0.959	-0.947	51.824	0.018	0.018	0.000	0.000	0.000
197	X	203	LEU	0	-0.074	-0.038	56.118	0.000	0.000	0.000	0.000	0.000
198	X	204	SER	0	-0.084	-0.039	58.152	-0.001	-0.001	0.000	0.000	0.000
199	X	205	ALA	0	0.020	-0.003	60.788	0.000	0.000	0.000	0.000	0.000
200	X	206	TYR	0	-0.049	-0.083	60.327	0.000	0.000	0.000	0.000	0.000
201	X	207	ASP	-1	-0.845	-0.902	63.115	0.016	0.016	0.000	0.000	0.000
202	X	208	TRP	0	-0.074	-0.035	63.898	-0.001	-0.001	0.000	0.000	0.000
203	X	209	LEU	0	-0.002	-0.012	68.190	0.000	0.000	0.000	0.000	0.000
204	X	210	LEU	0	-0.026	-0.011	66.610	0.000	0.000	0.000	0.000	0.000
205	X	211	VAL	0	-0.015	-0.004	65.900	0.000	0.000	0.000	0.000	0.000
206	X	212	GLU	-1	-0.929	-0.954	68.811	0.009	0.009	0.000	0.000	0.000
207	X	213	PRO	0	0.008	-0.017	71.596	0.000	0.000	0.000	0.000	0.000
208	X	214	PRO	0	-0.060	-0.005	72.407	0.000	0.000	0.000	0.000	0.000
209	X	215	GLY	0	0.037	0.022	72.769	0.000	0.000	0.000	0.000	0.000
210	X	216	ILE	0	-0.058	-0.038	70.024	0.000	0.000	0.000	0.000	0.000
211	X	217	ALA	0	0.012	0.009	65.765	0.000	0.000	0.000	0.000	0.000
212	X	218	SER	0	0.000	-0.022	63.656	0.000	0.000	0.000	0.000	0.000
213	X	219	ALA	0	0.009	-0.006	64.179	0.000	0.000	0.000	0.000	0.000
214	X	220	PHE	0	0.079	0.043	58.224	0.000	0.000	0.000	0.000	0.000
215	X	221	ILE	0	0.007	0.012	59.119	0.000	0.000	0.000	0.000	0.000
216	X	222	THR	0	0.007	-0.011	60.526	0.000	0.000	0.000	0.000	0.000
217	X	223	ASP	-1	-0.885	-0.938	60.802	0.009	0.009	0.000	0.000	0.000
218	X	224	MET	0	-0.028	0.013	55.377	0.000	0.000	0.000	0.000	0.000
219	X	225	ILE	0	-0.023	-0.021	57.223	0.000	0.000	0.000	0.000	0.000
220	X	226	SER	0	-0.036	-0.010	59.046	-0.001	-0.001	0.000	0.000	0.000
221	X	227	TYR	0	0.012	-0.002	50.827	0.000	0.000	0.000	0.000	0.000
222	X	228	LEU	0	0.012	0.000	52.563	0.000	0.000	0.000	0.000	0.000
223	X	229	LYS	1	0.921	0.970	55.197	-0.009	-0.009	0.000	0.000	0.000
224	X	230	SER	0	0.011	0.007	57.169	-0.001	-0.001	0.000	0.000	0.000
225	X	231	THR	0	-0.037	-0.016	50.978	0.000	0.000	0.000	0.000	0.000
226	X	232	PHE	0	-0.011	-0.009	50.046	0.000	0.000	0.000	0.000	0.000
227	X	233	ASP	-1	-0.861	-0.929	53.372	0.006	0.006	0.000	0.000	0.000
228	X	234	SER	0	-0.136	-0.075	52.576	-0.001	-0.001	0.000	0.000	0.000
229	X	235	PHE	0	-0.032	-0.043	47.476	-0.001	-0.001	0.000	0.000	0.000
230	X	236	ALA	0	0.075	0.048	49.910	0.000	0.000	0.000	0.000	0.000
231	X	237	PHE	0	-0.019	-0.016	51.549	0.000	0.000	0.000	0.000	0.000
232	X	238	LYS	1	0.895	0.969	48.954	-0.003	-0.003	0.000	0.000	0.000
233	X	239	LEU	0	-0.030	-0.013	44.434	0.000	0.000	0.000	0.000	0.000
234	X	240	PRO	0	0.052	0.028	47.456	0.001	0.001	0.000	0.000	0.000
235	X	241	HIS	0	0.048	0.014	44.918	0.001	0.001	0.000	0.000	0.000
236	X	242	ILE	0	0.036	0.020	41.454	0.001	0.001	0.000	0.000	0.000
237	X	243	ALA	0	-0.002	0.008	44.962	0.001	0.001	0.000	0.000	0.000
238	X	244	GLN	0	-0.002	-0.012	48.330	0.001	0.001	0.000	0.000	0.000
239	X	245	ALA	0	-0.016	0.006	43.931	0.001	0.001	0.000	0.000	0.000
240	X	246	ALA	0	0.014	-0.006	45.845	0.001	0.001	0.000	0.000	0.000
241	X	247	CYS	0	0.002	0.039	46.653	0.001	0.001	0.000	0.000	0.000
242	X	248	ARG	1	0.863	0.918	46.556	-0.014	-0.014	0.000	0.000	0.000
243	X	249	ARG	1	0.840	0.912	43.750	-0.023	-0.023	0.000	0.000	0.000
244	X	250	THR	0	-0.012	-0.034	46.995	0.001	0.001	0.000	0.000	0.000
245	X	251	PHE	0	0.021	-0.002	49.826	0.000	0.000	0.000	0.000	0.000
246	X	252	GLU	-1	-0.912	-0.915	45.699	0.024	0.024	0.000	0.000	0.000
247	X	253	HIS	1	0.755	0.807	47.650	-0.021	-0.021	0.000	0.000	0.000
248	X	254	ILE	0	0.029	0.011	49.426	0.000	0.000	0.000	0.000	0.000
249	X	255	ALA	0	-0.004	-0.002	52.355	0.000	0.000	0.000	0.000	0.000
250	X	256	GLU	-1	-0.832	-0.887	47.122	0.025	0.025	0.000	0.000	0.000
251	X	257	LYS	1	0.871	0.959	50.239	-0.020	-0.020	0.000	0.000	0.000
252	X	258	ILE	0	0.078	0.024	53.168	0.000	0.000	0.000	0.000	0.000
253	X	259	TYR	0	-0.048	-0.016	52.543	0.000	0.000	0.000	0.000	0.000
254	X	260	SER	0	-0.052	-0.057	51.980	0.001	0.001	0.000	0.000	0.000
255	X	261	ILE	0	0.019	0.034	54.330	0.000	0.000	0.000	0.000	0.000
256	X	262	MET	0	-0.023	-0.006	57.711	0.000	0.000	0.000	0.000	0.000
257	X	263	TYR	0	-0.107	-0.039	53.009	0.000	0.000	0.000	0.000	0.000
258	X	264	ASP	-1	-0.843	-0.909	56.137	0.022	0.022	0.000	0.000	0.000
259	X	265	GLU	-1	-0.882	-0.977	59.005	0.017	0.017	0.000	0.000	0.000
260	X	266	ASP	-1	-0.806	-0.935	61.681	0.015	0.015	0.000	0.000	0.000
261	X	267	VAL	0	-0.065	-0.018	59.112	0.000	0.000	0.000	0.000	0.000
262	X	268	LYS	1	0.721	0.863	61.585	-0.017	-0.017	0.000	0.000	0.000
263	X	269	GLN	0	-0.056	-0.014	64.600	-0.001	-0.001	0.000	0.000	0.000
264	X	270	ILE	0	-0.057	-0.030	65.347	-0.001	-0.001	0.000	0.000	0.000
265	X	271	SER	0	0.006	0.015	68.405	0.000	0.000	0.000	0.000	0.000
266	X	272	THR	0	0.050	0.008	71.262	0.000	0.000	0.000	0.000	0.000
267	X	273	GLY	0	-0.063	-0.046	71.713	0.000	0.000	0.000	0.000	0.000
268	X	274	ALA	0	0.049	0.026	66.957	0.000	0.000	0.000	0.000	0.000
269	X	275	LEU	0	0.107	0.086	66.143	0.000	0.000	0.000	0.000	0.000
270	X	276	THR	0	-0.078	-0.076	67.809	0.000	0.000	0.000	0.000	0.000
271	X	277	GLN	0	-0.041	-0.004	66.288	-0.001	-0.001	0.000	0.000	0.000
272	X	278	ILE	0	0.059	0.036	62.221	0.000	0.000	0.000	0.000	0.000
273	X	279	ASN	0	0.036	0.026	64.129	0.000	0.000	0.000	0.000	0.000
274	X	280	LEU	0	-0.024	-0.021	66.191	0.000	0.000	0.000	0.000	0.000
275	X	281	ASP	-1	-0.690	-0.797	62.280	0.012	0.012	0.000	0.000	0.000
276	X	282	LEU	0	0.003	0.006	59.811	0.000	0.000	0.000	0.000	0.000
277	X	283	MET	0	-0.008	0.004	62.413	0.000	0.000	0.000	0.000	0.000
278	X	284	GLN	0	-0.035	-0.002	63.527	-0.001	-0.001	0.000	0.000	0.000
279	X	285	CYS	0	-0.052	-0.028	58.638	0.000	0.000	0.000	0.000	0.000
280	X	286	GLU	-1	-0.824	-0.922	59.890	0.013	0.013	0.000	0.000	0.000
281	X	287	PHE	0	-0.023	-0.020	61.828	0.000	0.000	0.000	0.000	0.000
282	X	288	PHE	0	-0.029	-0.010	56.278	0.000	0.000	0.000	0.000	0.000
283	X	289	ALA	0	0.017	0.008	57.931	0.000	0.000	0.000	0.000	0.000
284	X	290	ALA	0	-0.073	-0.023	58.870	0.000	0.000	0.000	0.000	0.000
285	X	291	SER	0	-0.048	-0.047	60.829	-0.001	-0.001	0.000	0.000	0.000
286	X	292	GLU	-1	-0.918	-0.971	58.552	0.007	0.007	0.000	0.000	0.000
287	X	293	PRO	0	-0.020	0.001	55.641	0.000	0.000	0.000	0.000	0.000
288	X	294	VAL	0	0.029	0.009	52.136	0.000	0.000	0.000	0.000	0.000
289	X	295	PRO	0	-0.025	-0.010	54.684	0.000	0.000	0.000	0.000	0.000
290	X	296	GLY	0	-0.004	-0.012	53.566	0.000	0.000	0.000	0.000	0.000
291	X	297	LEU	0	0.017	0.014	51.194	0.001	0.001	0.000	0.000	0.000
292	X	298	LYS	1	0.868	0.955	54.025	-0.006	-0.006	0.000	0.000	0.000
293	X	299	GLU	-1	-0.883	-0.946	57.407	0.009	0.009	0.000	0.000	0.000
294	X	300	GLY	0	-0.017	-0.012	57.329	0.001	0.001	0.000	0.000	0.000
295	X	301	GLU	-1	-0.845	-0.902	50.681	0.014	0.014	0.000	0.000	0.000
296	X	302	LEU	0	-0.036	-0.050	52.810	0.001	0.001	0.000	0.000	0.000
297	X	303	SER	0	0.082	0.027	55.156	0.001	0.001	0.000	0.000	0.000
298	X	304	LYS	1	0.892	0.976	50.577	-0.016	-0.016	0.000	0.000	0.000
299	X	305	TYR	0	-0.044	-0.015	48.762	0.000	0.000	0.000	0.000	0.000
300	X	306	PHE	0	0.042	0.008	54.369	0.001	0.001	0.000	0.000	0.000
301	X	307	LEU	0	-0.002	0.022	57.620	0.000	0.000	0.000	0.000	0.000
302	X	308	ARG	1	0.983	0.996	50.417	-0.022	-0.022	0.000	0.000	0.000
303	X	309	ASN	0	-0.002	-0.017	55.779	0.001	0.001	0.000	0.000	0.000
304	X	310	ARG	1	0.820	0.915	58.912	-0.013	-0.013	0.000	0.000	0.000
305	X	311	GLN	0	-0.033	-0.023	59.907	0.000	0.000	0.000	0.000	0.000
306	X	312	LEU	0	0.029	0.011	58.521	0.000	0.000	0.000	0.000	0.000
307	X	313	LEU	0	0.066	0.027	61.928	0.000	0.000	0.000	0.000	0.000
308	X	314	ASP	-1	-0.867	-0.940	64.004	0.013	0.013	0.000	0.000	0.000
309	X	315	LEU	0	-0.113	-0.068	64.491	0.000	0.000	0.000	0.000	0.000
310	X	316	LEU	0	-0.011	0.013	62.862	0.000	0.000	0.000	0.000	0.000
311	X	317	ILE	0	0.002	-0.010	66.622	0.000	0.000	0.000	0.000	0.000
312	X	318	LEU	0	-0.129	-0.039	69.573	-0.001	-0.001	0.000	0.000	0.000
313	X	319	GLU	-1	-0.930	-0.990	67.950	0.016	0.016	0.000	0.000	0.000
314	X	320	NME	0	-0.053	0.005	70.785	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:2:ACE )