FMO DATABASE

FMODB ID: 1796Z

Calculation Name: 4U3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U3V

Chain ID: A

ChEMBL ID:

UniProt ID: O31784

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3323052.367529
FMO2-HF: Nuclear repulsion	3225079.768539
FMO2-HF: Total energy	-97972.59899
FMO2-MP2: Total energy	-98261.690844

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:1:GLN)

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

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.
-3.873	0.267	0.458	-1.844	-2.753	0.003

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.007	0.007	3.370	-1.005	0.649	0.046	-0.766	-0.934	0.000
4	A	4	ILE	0	0.058	0.038	5.550	-0.080	-0.080	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.062	-0.056	7.614	0.254	0.254	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.761	-0.828	10.755	-0.366	-0.366	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.037	-0.026	14.025	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	0.008	17.323	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.013	-0.014	20.880	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.008	0.003	23.923	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.874	-0.963	27.597	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.845	-0.875	22.209	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.042	0.005	26.307	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.032	-0.049	21.780	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.009	0.003	24.435	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.040	-0.041	26.916	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.037	-0.010	29.376	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.011	-0.016	28.863	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.027	0.029	30.715	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.023	-0.011	32.686	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.004	0.007	34.516	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.007	-0.006	36.777	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.954	-0.961	32.464	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.915	0.967	29.505	0.057	0.057	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.020	0.027	27.929	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.009	0.008	20.381	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.024	0.024	23.955	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.070	0.019	23.503	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.022	-0.015	22.749	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.007	0.014	18.207	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.025	0.014	18.042	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.026	0.012	17.110	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.027	-0.025	16.575	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.023	0.009	12.785	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.025	-0.015	12.268	0.075	0.075	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.002	0.000	12.332	0.110	0.110	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.812	-0.907	9.815	-0.517	-0.517	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.030	-0.011	7.926	0.098	0.098	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.017	-0.004	7.587	0.577	0.577	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.019	-0.015	8.020	0.136	0.136	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.060	-0.015	2.842	-4.865	-3.372	0.358	-0.730	-1.120	0.004
42	A	42	LEU	0	-0.033	-0.012	3.581	1.664	2.515	0.056	-0.339	-0.569	-0.001
43	A	43	PHE	0	-0.051	-0.027	5.780	-0.159	-0.142	-0.001	0.001	-0.016	0.000
44	A	44	PRO	0	0.008	0.025	3.944	-0.534	-0.409	-0.001	-0.010	-0.114	0.000
45	A	45	GLU	-1	-0.967	-1.008	6.720	-0.669	-0.669	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.903	-0.929	9.939	0.153	0.153	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.062	-0.047	11.439	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.019	-0.040	14.120	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.040	0.039	14.691	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.865	0.935	15.695	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.026	0.005	14.691	0.058	0.058	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.006	-0.005	17.859	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.893	0.928	20.139	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.001	0.025	18.579	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.012	-0.008	21.533	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.006	-0.012	22.162	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.050	-0.022	22.819	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.000	-0.013	24.553	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.017	0.010	24.760	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.015	0.001	20.825	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.005	0.015	25.279	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.032	-0.004	23.732	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.922	0.953	27.442	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.057	0.007	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.022	-0.015	29.656	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.867	-0.922	25.882	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.026	-0.030	20.244	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.019	0.004	19.741	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.869	-0.925	15.570	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.007	-0.021	15.408	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.013	-0.005	10.882	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.008	0.001	10.357	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.885	0.951	9.319	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.033	0.020	7.515	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.024	-0.003	10.840	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.082	0.045	13.404	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.791	0.875	15.580	-0.314	-0.314	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.907	-0.943	18.805	0.255	0.255	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.055	-0.031	18.328	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.028	-0.032	17.629	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.035	0.037	11.276	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.861	-0.910	14.589	0.228	0.228	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.047	-0.035	11.195	0.092	0.092	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.023	-0.004	13.912	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.005	0.013	13.995	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.040	-0.007	14.989	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.044	0.005	16.159	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.882	0.947	15.558	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.866	-0.930	19.760	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.043	0.015	23.531	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.025	-0.010	24.986	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.023	-0.022	25.440	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.010	0.015	22.380	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.046	-0.024	20.804	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.054	-0.034	14.361	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.928	0.976	19.163	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.032	0.007	19.400	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.007	0.009	19.399	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.002	-0.008	19.023	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.004	0.013	18.541	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.056	0.023	17.864	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.023	0.002	16.477	0.037	0.037	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.023	0.006	12.289	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.035	0.018	15.070	0.051	0.051	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.075	0.039	13.126	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.040	-0.025	15.951	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.028	-0.008	18.143	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.007	-0.006	20.074	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.847	-0.905	21.682	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.033	-0.019	24.540	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.904	0.961	26.936	0.045	0.045	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.993	0.985	30.462	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.018	0.000	32.579	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.013	0.011	34.938	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.076	0.031	34.062	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.833	-0.919	37.756	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.079	-0.036	41.094	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.029	0.009	37.635	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.852	0.925	40.430	0.068	0.068	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.030	-0.003	42.065	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.038	-0.011	43.849	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.064	-0.010	40.321	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.024	0.011	44.732	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.871	0.932	42.550	0.056	0.056	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.005	0.009	41.673	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.016	-0.026	44.222	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.006	-0.013	45.380	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.016	-0.014	38.592	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.946	-0.944	40.340	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	137	GLY	0	-0.022	-0.026	38.389	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	PRO	0	-0.028	-0.018	33.657	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.926	-0.942	35.648	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	140	TRP	0	-0.012	-0.014	29.651	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.008	-0.004	32.520	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.857	-0.961	32.791	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.067	-0.014	25.371	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	PHE	0	-0.012	-0.013	25.849	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	145	LYS	1	0.866	0.955	30.193	0.072	0.072	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.027	-0.035	28.332	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.007	0.008	31.715	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.003	-0.026	34.329	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	HIS	0	-0.081	-0.022	36.710	0.003	0.003	0.000	0.000	0.000	0.000
143	A	150	LEU	0	0.087	0.046	36.637	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.018	-0.019	39.349	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.891	0.951	40.271	0.029	0.029	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.756	-0.879	42.278	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.087	0.029	43.077	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.869	0.935	41.403	0.024	0.024	0.000	0.000	0.000	0.000
149	A	156	SER	0	-0.061	-0.027	38.189	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	ILE	0	-0.001	-0.002	35.913	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.022	0.004	35.105	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.019	0.001	33.350	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.875	0.956	33.561	0.094	0.094	0.000	0.000	0.000	0.000
154	A	161	ILE	0	0.022	-0.005	27.467	0.003	0.003	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.892	0.921	30.107	0.140	0.140	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.014	-0.005	23.763	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.006	-0.003	24.955	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.007	-0.020	24.360	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.039	-0.027	24.014	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.033	0.031	25.556	0.012	0.012	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.017	0.012	24.922	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.021	0.005	22.021	0.015	0.015	0.000	0.000	0.000	0.000
163	A	170	ASN	0	-0.025	-0.025	21.057	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.011	0.004	17.973	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	HIS	1	0.764	0.860	16.586	0.245	0.245	0.000	0.000	0.000	0.000
166	A	173	HIS	0	-0.012	0.003	14.057	0.021	0.021	0.000	0.000	0.000	0.000
167	A	174	TYR	0	-0.030	-0.051	14.032	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.052	-0.021	12.032	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.010	0.003	14.696	0.032	0.032	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.035	0.032	17.549	0.020	0.020	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.093	0.048	18.732	0.022	0.022	0.000	0.000	0.000	0.000
172	A	179	LEU	0	0.018	-0.005	21.507	0.019	0.019	0.000	0.000	0.000	0.000
173	A	180	MET	0	-0.011	0.033	22.431	0.015	0.015	0.000	0.000	0.000	0.000
174	A	181	THR	0	0.018	0.009	21.556	0.013	0.013	0.000	0.000	0.000	0.000
175	A	182	ASN	0	0.030	0.008	24.592	0.019	0.019	0.000	0.000	0.000	0.000
176	A	183	SER	0	0.031	0.037	27.069	0.006	0.006	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.001	0.002	27.885	0.006	0.006	0.000	0.000	0.000	0.000
178	A	185	TYR	0	0.013	0.005	29.099	0.009	0.009	0.000	0.000	0.000	0.000
179	A	186	LEU	0	0.029	0.018	30.928	0.004	0.004	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.015	0.002	32.752	0.003	0.003	0.000	0.000	0.000	0.000
181	A	188	ILE	0	-0.011	-0.011	31.412	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.001	0.003	34.826	0.004	0.004	0.000	0.000	0.000	0.000
183	A	190	SER	0	0.010	0.011	37.212	0.001	0.001	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.081	-0.038	38.029	0.002	0.002	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.005	-0.023	37.273	0.002	0.002	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.882	-0.915	41.045	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.096	-0.040	42.841	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	PHE	0	-0.078	-0.037	42.445	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.875	-0.927	46.467	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.083	-0.040	42.392	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	THR	0	-0.012	0.007	44.853	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.018	-0.010	43.273	0.002	0.002	0.000	0.000	0.000	0.000
193	A	200	GLY	0	-0.038	-0.007	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.035	0.006	35.858	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	LEU	0	0.000	-0.010	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	203	PRO	0	-0.015	0.005	28.128	0.006	0.006	0.000	0.000	0.000	0.000
197	A	204	PHE	0	-0.009	0.002	28.929	0.003	0.003	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.034	0.008	25.073	0.011	0.011	0.000	0.000	0.000	0.000
199	A	206	ILE	0	-0.067	-0.026	22.618	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.026	-0.016	23.596	0.021	0.021	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.903	-0.958	22.510	0.083	0.083	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.013	0.020	19.326	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	210	GLN	0	0.022	0.025	19.961	0.005	0.005	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.035	0.009	13.409	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	212	THR	0	0.040	0.005	16.390	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.949	0.977	8.723	1.010	1.010	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.057	-0.014	14.490	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	215	THR	0	0.028	0.018	16.173	0.027	0.027	0.000	0.000	0.000	0.000
209	A	216	ILE	0	-0.012	0.007	18.424	0.015	0.015	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.964	0.971	21.926	0.232	0.232	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.072	-0.031	23.950	0.007	0.007	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.798	-0.872	27.685	-0.122	-0.122	0.000	0.000	0.000	0.000
213	A	220	CYS	0	-0.061	-0.022	27.545	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	221	TRP	0	0.043	0.006	29.801	0.010	0.010	0.000	0.000	0.000	0.000
215	A	222	LEU	0	0.008	0.012	27.848	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.003	0.004	31.187	0.003	0.003	0.000	0.000	0.000	0.000
217	A	224	ILE	0	-0.019	-0.004	31.681	0.002	0.002	0.000	0.000	0.000	0.000
218	A	225	THR	0	0.008	-0.003	33.864	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.017	0.003	35.054	0.003	0.003	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.035	-0.016	33.509	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.914	0.954	32.484	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.066	0.035	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.007	-0.007	38.273	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	GLY	0	-0.020	-0.008	38.583	0.001	0.001	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.922	-0.954	38.743	0.018	0.018	0.000	0.000	0.000	0.000
226	A	233	MET	0	-0.080	-0.025	32.429	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	LEU	0	0.015	0.003	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.049	-0.029	31.184	0.001	0.001	0.000	0.000	0.000	0.000
229	A	236	PHE	0	0.024	0.000	31.992	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.871	-0.933	30.328	0.007	0.007	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.023	-0.022	27.845	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	239	ASP	-1	-0.885	-0.938	27.810	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	240	VAL	0	0.029	0.007	25.082	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	241	ILE	0	-0.047	-0.025	27.243	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	242	ASN	0	0.072	0.037	26.859	0.006	0.006	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.939	-0.995	29.081	-0.110	-0.110	0.000	0.000	0.000	0.000
237	A	244	SER	0	-0.017	-0.036	30.938	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	SER	0	-0.058	-0.004	32.551	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.874	-0.922	27.964	-0.118	-0.118	0.000	0.000	0.000	0.000
240	A	247	THR	0	-0.056	-0.009	26.971	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	248	VAL	0	0.004	-0.018	23.155	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	249	LEU	0	-0.007	0.007	20.209	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	250	HIS	1	0.773	0.868	22.944	0.057	0.057	0.000	0.000	0.000	0.000
244	A	251	TYR	0	0.033	0.000	22.668	0.004	0.004	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.011	0.004	25.528	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	253	GLY	0	0.032	-0.006	26.933	0.010	0.010	0.000	0.000	0.000	0.000
247	A	254	TYR	0	-0.006	-0.007	26.273	0.011	0.011	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.020	-0.008	28.557	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.009	-0.002	30.175	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	257	LYS	1	1.036	1.023	33.005	-0.026	-0.026	0.000	0.000	0.000	0.000

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