FMO DATABASE

FMODB ID: J3YZ9

Calculation Name: 2QY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XCQ7

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3369111.099197
FMO2-HF: Nuclear repulsion	3270899.926665
FMO2-HF: Total energy	-98211.172532
FMO2-MP2: Total energy	-98499.11608

3D Structure Molmil

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:20:SER)

Summations of interaction energy for fragment #1(A:20:SER)

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.
-22.505	-19.363	8.549	-6.108	-5.584	-0.041

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.008

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	22	LYS	1	0.918	0.970	3.289	-5.066	-2.512	0.038	-1.230	-1.362	0.005
4	A	23	HIS	0	0.026	0.001	3.237	-0.409	0.429	0.039	-0.265	-0.613	0.001
5	A	24	TYR	0	0.009	0.006	2.920	-0.669	0.541	0.097	-0.573	-0.734	0.001
6	A	25	SER	0	-0.007	0.001	1.830	-15.707	-17.250	8.376	-4.018	-2.815	-0.048
7	A	26	ILE	0	-0.026	0.007	4.585	0.857	0.940	-0.001	-0.022	-0.060	0.000
8	A	27	GLN	0	-0.002	0.002	6.109	-0.690	-0.690	0.000	0.000	0.000	0.000
9	A	28	PRO	0	-0.040	-0.042	7.275	0.261	0.261	0.000	0.000	0.000	0.000
10	A	29	ALA	0	-0.036	-0.007	10.487	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	30	ASN	0	-0.010	-0.004	13.813	0.099	0.099	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.032	-0.018	15.079	0.023	0.023	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.869	-0.915	18.465	-0.167	-0.167	0.000	0.000	0.000	0.000
14	A	33	PHE	0	-0.029	-0.024	20.795	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	34	ASN	0	-0.011	-0.016	25.005	0.013	0.013	0.000	0.000	0.000	0.000
16	A	35	ALA	0	0.010	0.002	28.041	0.008	0.008	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.861	-0.895	31.636	-0.101	-0.101	0.000	0.000	0.000	0.000
18	A	37	GLY	0	0.019	0.011	28.875	0.004	0.004	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.019	-0.036	27.646	0.000	0.000	0.000	0.000	0.000	0.000
20	A	39	PRO	0	-0.023	0.016	22.997	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	40	VAL	0	0.004	-0.017	22.701	0.000	0.000	0.000	0.000	0.000	0.000
22	A	41	SER	0	-0.045	-0.024	17.850	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	42	ARG	1	0.775	0.838	17.975	0.249	0.249	0.000	0.000	0.000	0.000
24	A	43	ASP	-1	-0.829	-0.893	14.257	-0.584	-0.584	0.000	0.000	0.000	0.000
25	A	44	PHE	0	-0.014	-0.012	17.034	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.825	-0.890	20.520	-0.235	-0.235	0.000	0.000	0.000	0.000
27	A	46	ASP	-1	-0.841	-0.906	23.044	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	47	VAL	0	-0.022	-0.003	23.805	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	48	TYR	0	0.009	-0.005	18.296	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	49	PHE	0	-0.032	-0.016	25.125	0.003	0.003	0.000	0.000	0.000	0.000
31	A	50	SER	0	-0.032	-0.017	28.921	0.002	0.002	0.000	0.000	0.000	0.000
32	A	51	ASN	0	-0.014	-0.024	31.485	0.008	0.008	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.792	-0.885	32.909	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	53	ASN	0	-0.088	-0.059	35.526	0.008	0.008	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.020	0.023	32.337	0.000	0.000	0.000	0.000	0.000	0.000
36	A	55	LEU	0	0.030	0.038	33.240	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	56	GLU	-1	-0.823	-0.911	34.439	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.870	-0.916	33.806	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	58	THR	0	0.011	-0.005	31.409	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	59	ARG	1	0.817	0.869	33.733	0.066	0.066	0.000	0.000	0.000	0.000
41	A	60	TYR	0	-0.070	-0.043	36.991	0.004	0.004	0.000	0.000	0.000	0.000
42	A	61	VAL	0	-0.009	-0.016	33.460	0.003	0.003	0.000	0.000	0.000	0.000
43	A	62	PHE	0	0.004	0.006	30.140	0.001	0.001	0.000	0.000	0.000	0.000
44	A	63	LEU	0	0.041	0.028	33.994	0.001	0.001	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.024	0.011	36.721	0.004	0.004	0.000	0.000	0.000	0.000
46	A	65	GLY	0	-0.045	-0.028	37.535	0.003	0.003	0.000	0.000	0.000	0.000
47	A	66	ASN	0	-0.021	0.005	33.769	0.001	0.001	0.000	0.000	0.000	0.000
48	A	67	GLN	0	-0.009	-0.009	37.756	0.003	0.003	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.006	0.004	34.784	0.003	0.003	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.881	-0.951	39.447	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	70	ALA	0	-0.047	-0.018	41.946	0.003	0.003	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.832	0.896	37.789	0.074	0.074	0.000	0.000	0.000	0.000
53	A	72	PHE	0	-0.015	-0.012	36.710	0.001	0.001	0.000	0.000	0.000	0.000
54	A	73	PRO	0	-0.017	-0.002	42.347	0.001	0.001	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.917	-0.960	45.941	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	75	HIS	0	-0.048	-0.012	38.602	0.001	0.001	0.000	0.000	0.000	0.000
57	A	76	PRO	0	0.005	0.013	43.152	0.002	0.002	0.000	0.000	0.000	0.000
58	A	77	HIS	0	-0.026	-0.033	40.104	0.002	0.002	0.000	0.000	0.000	0.000
59	A	78	PRO	0	-0.041	-0.019	39.761	0.000	0.000	0.000	0.000	0.000	0.000
60	A	79	LEU	0	-0.075	-0.037	33.318	0.001	0.001	0.000	0.000	0.000	0.000
61	A	80	PHE	0	0.041	0.034	34.881	0.000	0.000	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.006	-0.014	30.438	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	82	VAL	0	-0.004	0.002	29.931	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	ALA	0	0.013	0.012	26.494	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.743	-0.862	24.303	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	85	SER	0	-0.003	-0.044	22.740	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	86	GLY	0	0.029	0.004	20.463	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	87	PHE	0	-0.032	0.024	19.909	0.025	0.025	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.037	0.011	19.650	0.027	0.027	0.000	0.000	0.000	0.000
70	A	89	THR	0	-0.050	-0.030	20.186	0.000	0.000	0.000	0.000	0.000	0.000
71	A	90	GLY	0	0.049	0.002	22.571	0.021	0.021	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.024	-0.003	24.319	0.014	0.014	0.000	0.000	0.000	0.000
73	A	92	ASN	0	-0.025	-0.029	27.090	0.023	0.023	0.000	0.000	0.000	0.000
74	A	93	PHE	0	0.032	0.019	26.385	0.010	0.010	0.000	0.000	0.000	0.000
75	A	94	LEU	0	0.001	0.001	26.635	0.011	0.011	0.000	0.000	0.000	0.000
76	A	95	THR	0	0.006	-0.014	29.821	0.011	0.011	0.000	0.000	0.000	0.000
77	A	96	LEU	0	-0.028	-0.010	31.027	0.007	0.007	0.000	0.000	0.000	0.000
78	A	97	TRP	0	-0.030	-0.013	28.726	0.002	0.002	0.000	0.000	0.000	0.000
79	A	98	GLN	0	-0.013	-0.011	33.179	0.005	0.005	0.000	0.000	0.000	0.000
80	A	99	ALA	0	0.050	0.024	35.623	0.005	0.005	0.000	0.000	0.000	0.000
81	A	100	PHE	0	-0.036	-0.020	35.649	0.004	0.004	0.000	0.000	0.000	0.000
82	A	101	ASP	-1	-0.775	-0.896	35.895	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	102	GLN	0	-0.020	-0.013	38.581	0.003	0.003	0.000	0.000	0.000	0.000
84	A	103	PHE	0	-0.033	-0.015	40.553	0.003	0.003	0.000	0.000	0.000	0.000
85	A	104	ARG	1	0.803	0.892	38.980	0.042	0.042	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.931	-0.962	42.259	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	106	ALA	0	-0.059	-0.025	44.553	0.002	0.002	0.000	0.000	0.000	0.000
88	A	107	HIS	0	-0.026	-0.008	45.624	0.003	0.003	0.000	0.000	0.000	0.000
89	A	108	PRO	0	0.034	0.037	45.384	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	109	GLN	0	-0.014	-0.030	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	110	ALA	0	0.030	0.031	45.480	0.001	0.001	0.000	0.000	0.000	0.000
92	A	111	GLN	0	-0.009	-0.006	44.304	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	LEU	0	-0.022	0.020	38.265	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	GLN	0	-0.026	-0.008	40.834	0.001	0.001	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.939	0.977	35.011	0.046	0.046	0.000	0.000	0.000	0.000
96	A	115	LEU	0	0.022	0.009	32.126	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	116	HIS	0	-0.049	-0.025	26.477	0.007	0.007	0.000	0.000	0.000	0.000
98	A	117	PHE	0	0.016	0.010	25.341	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	ILE	0	-0.033	-0.010	23.353	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	119	SER	0	-0.020	-0.042	22.365	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	120	PHE	0	0.025	0.002	17.984	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	121	GLU	-1	-0.825	-0.906	15.592	-0.405	-0.405	0.000	0.000	0.000	0.000
103	A	122	LYS	1	0.896	0.950	12.253	0.625	0.625	0.000	0.000	0.000	0.000
104	A	123	PHE	0	-0.017	-0.020	11.942	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	124	PRO	0	-0.004	0.012	11.567	0.105	0.105	0.000	0.000	0.000	0.000
106	A	125	LEU	0	0.051	0.024	13.153	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	126	THR	0	-0.030	-0.043	12.951	0.031	0.031	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.848	0.897	15.209	0.044	0.044	0.000	0.000	0.000	0.000
109	A	128	ALA	0	-0.001	0.010	17.866	0.009	0.009	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.785	-0.866	16.641	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	130	LEU	0	0.000	-0.001	19.330	0.005	0.005	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.017	-0.004	21.090	0.007	0.007	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.005	-0.001	21.865	0.005	0.005	0.000	0.000	0.000	0.000
114	A	133	ALA	0	0.004	-0.007	23.198	0.002	0.002	0.000	0.000	0.000	0.000
115	A	134	HIS	1	0.847	0.928	24.092	0.119	0.119	0.000	0.000	0.000	0.000
116	A	135	GLN	0	-0.021	-0.005	27.175	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.017	0.002	28.024	0.007	0.007	0.000	0.000	0.000	0.000
118	A	137	TRP	0	-0.005	-0.007	26.046	0.002	0.002	0.000	0.000	0.000	0.000
119	A	138	PRO	0	0.015	0.003	32.707	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	GLU	-1	-0.806	-0.860	34.552	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.021	0.008	31.060	0.002	0.002	0.000	0.000	0.000	0.000
122	A	141	ALA	0	-0.004	0.013	31.458	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	142	PRO	0	0.054	0.019	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	143	TRP	0	-0.024	-0.007	31.011	0.002	0.002	0.000	0.000	0.000	0.000
125	A	144	ALA	0	-0.009	-0.018	27.688	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.912	-0.965	26.485	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	146	GLN	0	-0.033	-0.027	26.757	0.004	0.004	0.000	0.000	0.000	0.000
128	A	147	LEU	0	0.006	0.007	22.520	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	GLN	0	-0.015	-0.025	22.460	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	149	ALA	0	-0.034	-0.012	22.089	0.006	0.006	0.000	0.000	0.000	0.000
131	A	150	GLN	0	0.009	-0.020	22.175	0.007	0.007	0.000	0.000	0.000	0.000
132	A	151	TRP	0	-0.048	-0.005	15.951	0.002	0.002	0.000	0.000	0.000	0.000
133	A	152	PRO	0	0.023	0.031	15.676	0.030	0.030	0.000	0.000	0.000	0.000
134	A	153	MET	0	-0.004	-0.012	11.220	0.018	0.018	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.020	0.017	8.884	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.002	-0.005	7.335	-0.283	-0.283	0.000	0.000	0.000	0.000
137	A	156	PRO	0	0.026	0.006	7.569	0.128	0.128	0.000	0.000	0.000	0.000
138	A	157	GLY	0	0.016	0.019	10.398	0.141	0.141	0.000	0.000	0.000	0.000
139	A	158	CYS	0	-0.028	0.003	14.099	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	159	HIS	1	0.787	0.884	13.082	0.367	0.367	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.878	0.914	18.574	0.089	0.089	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.015	-0.001	20.134	0.011	0.011	0.000	0.000	0.000	0.000
143	A	162	LEU	0	-0.024	-0.020	23.971	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	LEU	0	-0.018	-0.004	26.478	0.005	0.005	0.000	0.000	0.000	0.000
145	A	164	ASP	-1	-0.794	-0.902	30.006	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	165	GLU	-1	-0.949	-0.961	33.500	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.055	-0.038	33.224	0.001	0.001	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.801	0.888	34.288	0.031	0.031	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.052	0.032	29.930	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	169	THR	0	-0.081	-0.039	26.967	0.005	0.005	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.001	0.012	23.078	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.772	-0.856	22.145	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.005	0.004	18.126	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	173	TRP	0	0.012	-0.011	16.898	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	174	PHE	0	-0.022	-0.007	12.149	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.052	-0.004	11.523	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	176	ASP	-1	-0.811	-0.887	12.464	-0.428	-0.428	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.044	0.032	14.720	0.036	0.036	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.050	-0.026	18.074	0.076	0.076	0.000	0.000	0.000	0.000
160	A	179	GLU	-1	-0.858	-0.933	14.679	-0.285	-0.285	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.039	-0.009	14.078	0.044	0.044	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.034	-0.013	17.673	0.034	0.034	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.052	-0.040	19.454	0.031	0.031	0.000	0.000	0.000	0.000
164	A	183	GLN	0	-0.032	-0.010	18.655	0.014	0.014	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.022	0.001	21.059	0.018	0.018	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.760	-0.847	24.065	-0.079	-0.079	0.000	0.000	0.000	0.000
167	A	186	ASP	-1	-0.819	-0.921	26.373	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	187	SER	0	-0.114	-0.066	28.689	0.004	0.004	0.000	0.000	0.000	0.000
169	A	188	LEU	0	-0.021	-0.034	25.986	0.004	0.004	0.000	0.000	0.000	0.000
170	A	189	ASN	0	-0.021	-0.010	30.042	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	190	GLN	0	-0.044	-0.026	32.350	0.009	0.009	0.000	0.000	0.000	0.000
172	A	191	LYS	1	0.807	0.901	32.363	0.073	0.073	0.000	0.000	0.000	0.000
173	A	192	VAL	0	-0.009	0.016	29.373	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	ASP	-1	-0.763	-0.857	32.610	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	194	ALA	0	-0.031	-0.005	33.479	0.004	0.004	0.000	0.000	0.000	0.000
176	A	195	TRP	0	0.053	0.027	25.763	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	196	PHE	0	-0.012	-0.020	28.334	0.009	0.009	0.000	0.000	0.000	0.000
178	A	197	LEU	0	0.014	0.012	26.682	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.772	-0.886	26.432	-0.165	-0.165	0.000	0.000	0.000	0.000
180	A	199	GLY	0	0.063	0.046	23.305	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	200	PHE	0	0.023	0.007	20.398	0.017	0.017	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.030	0.016	23.992	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	PRO	0	0.005	-0.005	25.496	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	203	ALA	0	-0.046	-0.029	26.070	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.751	0.864	23.837	0.204	0.204	0.000	0.000	0.000	0.000
186	A	205	ASN	0	0.034	0.018	19.458	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	206	PRO	0	-0.002	0.003	21.859	0.009	0.009	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.898	-0.946	17.729	-0.368	-0.368	0.000	0.000	0.000	0.000
189	A	208	MET	0	-0.008	0.018	20.700	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	209	TRP	0	-0.067	-0.040	21.602	0.034	0.034	0.000	0.000	0.000	0.000
191	A	210	THR	0	0.012	-0.014	22.500	0.027	0.027	0.000	0.000	0.000	0.000
192	A	211	GLN	0	0.000	-0.022	25.557	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	212	ASN	0	-0.063	-0.024	21.713	0.025	0.025	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.033	0.030	23.049	0.008	0.008	0.000	0.000	0.000	0.000
195	A	214	PHE	0	0.005	-0.011	25.271	0.009	0.009	0.000	0.000	0.000	0.000
196	A	215	ASN	0	0.063	0.017	29.075	0.009	0.009	0.000	0.000	0.000	0.000
197	A	216	ALA	0	-0.010	0.007	25.825	0.009	0.009	0.000	0.000	0.000	0.000
198	A	217	MET	0	-0.020	-0.026	25.923	0.009	0.009	0.000	0.000	0.000	0.000
199	A	218	ALA	0	-0.001	0.004	29.110	0.008	0.008	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.830	0.907	25.679	0.125	0.125	0.000	0.000	0.000	0.000
201	A	220	LEU	0	0.015	0.011	26.186	0.006	0.006	0.000	0.000	0.000	0.000
202	A	221	ALA	0	-0.030	0.001	30.899	0.004	0.004	0.000	0.000	0.000	0.000
203	A	222	ARG	1	0.872	0.921	33.713	0.069	0.069	0.000	0.000	0.000	0.000
204	A	223	PRO	0	0.056	0.022	36.911	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.035	-0.012	40.179	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	GLY	0	-0.027	0.000	37.121	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	THR	0	-0.067	-0.065	36.304	0.002	0.002	0.000	0.000	0.000	0.000
208	A	227	LEU	0	-0.005	0.001	31.206	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.036	-0.012	33.187	0.007	0.007	0.000	0.000	0.000	0.000
210	A	229	THR	0	-0.004	-0.020	30.051	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	230	PHE	0	0.032	0.016	27.933	0.014	0.014	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.021	0.005	30.883	0.008	0.008	0.000	0.000	0.000	0.000
213	A	232	SER	0	-0.011	-0.047	33.416	0.002	0.002	0.000	0.000	0.000	0.000
214	A	233	ALA	0	-0.008	0.000	32.617	0.005	0.005	0.000	0.000	0.000	0.000
215	A	234	GLY	0	0.033	0.008	34.429	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	235	PHE	0	-0.049	-0.027	28.560	0.008	0.008	0.000	0.000	0.000	0.000
217	A	236	VAL	0	0.060	0.049	30.166	0.001	0.001	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.884	0.946	32.601	0.083	0.083	0.000	0.000	0.000	0.000
219	A	238	ARG	1	0.921	0.952	35.979	0.101	0.101	0.000	0.000	0.000	0.000
220	A	239	GLY	0	0.092	0.055	32.518	0.004	0.004	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.032	0.006	31.138	0.002	0.002	0.000	0.000	0.000	0.000
222	A	241	GLN	0	-0.016	-0.010	34.173	0.004	0.004	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.981	-0.986	33.564	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	243	ALA	0	-0.014	-0.004	32.586	0.003	0.003	0.000	0.000	0.000	0.000
225	A	244	GLY	0	0.014	0.014	34.471	0.002	0.002	0.000	0.000	0.000	0.000
226	A	245	PHE	0	-0.034	-0.014	32.341	0.004	0.004	0.000	0.000	0.000	0.000
227	A	246	THR	0	0.017	0.003	37.802	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	MET	0	-0.072	-0.004	35.804	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	248	GLN	0	-0.042	-0.032	39.884	0.007	0.007	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.930	0.976	40.217	0.064	0.064	0.000	0.000	0.000	0.000
231	A	250	ARG	1	0.852	0.911	38.796	0.085	0.085	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.876	0.929	41.332	0.067	0.067	0.000	0.000	0.000	0.000
233	A	252	GLY	0	0.090	0.064	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	PHE	0	0.084	0.050	37.739	0.005	0.005	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.035	0.022	39.691	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	ARG	1	0.930	0.952	42.050	0.065	0.065	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.847	0.916	34.286	0.112	0.112	0.000	0.000	0.000	0.000
238	A	257	ARG	1	0.972	0.964	40.620	0.073	0.073	0.000	0.000	0.000	0.000
239	A	258	GLU	-1	-0.964	-0.964	39.810	-0.081	-0.081	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.024	0.027	36.136	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	260	LEU	0	0.012	0.001	34.919	0.007	0.007	0.000	0.000	0.000	0.000
242	A	261	CYS	0	-0.040	-0.011	36.206	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.057	0.012	37.785	0.003	0.003	0.000	0.000	0.000	0.000
244	A	263	VAL	0	-0.006	0.010	38.310	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	264	MET	0	0.002	0.030	35.411	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.956	-0.988	38.933	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)