FMO DATABASE

FMODB ID: 72G2K

Calculation Name: 2WZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WZP

Chain ID: A

ChEMBL ID:

UniProt ID: D3WAD3

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2747420.839115
FMO2-HF: Nuclear repulsion	2646434.627036
FMO2-HF: Total energy	-100986.212079
FMO2-MP2: Total energy	-101282.287982

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-1.936	0.381	0	-1.147	-1.17	0.003

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.005

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].	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	4	LYS	1	0.928	0.960	3.684	-1.988	0.329	-1.147	-1.170	0.003
4	A	5	ASN	0	-0.009	0.018	5.948	-0.421	-0.421	0.000	0.000	0.000
5	A	6	PHE	0	0.028	-0.005	8.920	0.197	0.197	0.000	0.000	0.000
6	A	7	THR	0	0.020	0.021	12.433	0.000	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.006	-0.008	12.666	-0.044	-0.044	0.000	0.000	0.000
8	A	9	PHE	0	0.038	0.017	15.249	0.043	0.043	0.000	0.000	0.000
9	A	10	SER	0	0.003	0.005	15.006	0.020	0.020	0.000	0.000	0.000
10	A	11	PRO	0	-0.035	-0.013	15.328	-0.002	-0.002	0.000	0.000	0.000
11	A	12	ASN	0	-0.026	-0.024	16.805	-0.021	-0.021	0.000	0.000	0.000
12	A	13	SER	0	-0.041	-0.022	18.635	0.011	0.011	0.000	0.000	0.000
13	A	14	THR	0	-0.020	-0.033	15.570	0.014	0.014	0.000	0.000	0.000
14	A	15	GLU	-1	-0.811	-0.878	11.663	0.283	0.283	0.000	0.000	0.000
15	A	16	PHE	0	-0.072	-0.045	8.878	0.107	0.107	0.000	0.000	0.000
16	A	17	PRO	0	0.005	0.014	11.469	-0.065	-0.065	0.000	0.000	0.000
17	A	18	VAL	0	0.004	-0.001	12.865	0.084	0.084	0.000	0.000	0.000
18	A	19	GLY	0	0.057	0.041	13.749	-0.008	-0.008	0.000	0.000	0.000
19	A	20	SER	0	0.009	-0.016	15.255	-0.040	-0.040	0.000	0.000	0.000
20	A	21	ASN	0	0.007	0.005	12.599	-0.018	-0.018	0.000	0.000	0.000
21	A	22	ASN	0	-0.056	-0.021	10.493	-0.010	-0.010	0.000	0.000	0.000
22	A	23	ASP	-1	-0.768	-0.872	14.200	-0.031	-0.031	0.000	0.000	0.000
23	A	24	GLY	0	0.006	0.015	17.662	-0.029	-0.029	0.000	0.000	0.000
24	A	25	LYS	1	0.839	0.891	11.700	-0.028	-0.028	0.000	0.000	0.000
25	A	26	LEU	0	0.006	0.017	16.810	-0.041	-0.041	0.000	0.000	0.000
26	A	27	TYR	0	-0.030	-0.047	18.147	-0.026	-0.026	0.000	0.000	0.000
27	A	28	MET	0	-0.063	-0.019	19.864	0.001	0.001	0.000	0.000	0.000
28	A	29	MET	0	-0.050	-0.024	15.570	-0.012	-0.012	0.000	0.000	0.000
29	A	30	LEU	0	-0.013	-0.002	20.487	-0.003	-0.003	0.000	0.000	0.000
30	A	31	THR	0	-0.011	0.008	23.227	0.008	0.008	0.000	0.000	0.000
31	A	32	GLY	0	0.054	0.052	24.073	0.006	0.006	0.000	0.000	0.000
32	A	33	MET	0	-0.089	-0.034	23.749	0.015	0.015	0.000	0.000	0.000
33	A	34	ASP	-1	-0.824	-0.928	22.546	-0.117	-0.117	0.000	0.000	0.000
34	A	35	TYR	0	-0.047	-0.034	17.735	0.017	0.017	0.000	0.000	0.000
35	A	36	ARG	1	0.869	0.930	24.446	0.081	0.081	0.000	0.000	0.000
36	A	37	THR	0	-0.005	0.022	27.376	0.005	0.005	0.000	0.000	0.000
37	A	38	ILE	0	0.006	-0.001	28.093	0.003	0.003	0.000	0.000	0.000
38	A	39	ARG	1	0.763	0.861	28.005	0.073	0.073	0.000	0.000	0.000
39	A	40	ARG	1	0.757	0.824	31.136	0.025	0.025	0.000	0.000	0.000
40	A	41	LYS	1	0.857	0.931	34.295	0.016	0.016	0.000	0.000	0.000
41	A	42	ASP	-1	-0.722	-0.811	36.912	-0.011	-0.011	0.000	0.000	0.000
42	A	43	TRP	0	-0.053	-0.043	35.380	-0.005	-0.005	0.000	0.000	0.000
43	A	44	SER	0	-0.025	-0.019	41.097	0.000	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.008	-0.007	43.516	0.000	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.001	0.018	42.427	0.002	0.002	0.000	0.000	0.000
46	A	47	LEU	0	-0.021	0.006	45.101	-0.001	-0.001	0.000	0.000	0.000
47	A	48	ASN	0	0.034	0.006	47.426	0.001	0.001	0.000	0.000	0.000
48	A	49	THR	0	-0.011	-0.009	49.715	0.000	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.043	0.022	51.559	0.001	0.001	0.000	0.000	0.000
50	A	51	LEU	0	-0.047	-0.003	50.344	-0.001	-0.001	0.000	0.000	0.000
51	A	52	ASN	0	-0.042	-0.035	47.235	0.002	0.002	0.000	0.000	0.000
52	A	53	VAL	0	0.030	0.027	43.042	-0.001	-0.001	0.000	0.000	0.000
53	A	54	GLN	0	-0.027	-0.015	43.842	0.001	0.001	0.000	0.000	0.000
54	A	55	TYR	0	-0.023	-0.051	39.677	-0.002	-0.002	0.000	0.000	0.000
55	A	56	THR	0	0.023	0.003	41.283	0.002	0.002	0.000	0.000	0.000
56	A	57	ASN	0	0.036	0.008	38.753	0.002	0.002	0.000	0.000	0.000
57	A	58	THR	0	-0.019	-0.026	36.156	-0.003	-0.003	0.000	0.000	0.000
58	A	59	SER	0	0.026	0.028	32.697	0.003	0.003	0.000	0.000	0.000
59	A	60	ILE	0	-0.038	-0.026	30.350	-0.006	-0.006	0.000	0.000	0.000
60	A	61	ILE	0	0.000	0.009	25.691	0.005	0.005	0.000	0.000	0.000
61	A	62	ALA	0	0.035	0.016	26.643	-0.009	-0.009	0.000	0.000	0.000
62	A	63	GLY	0	0.071	0.019	22.721	0.010	0.010	0.000	0.000	0.000
63	A	64	GLY	0	-0.010	0.001	21.291	0.008	0.008	0.000	0.000	0.000
64	A	65	ARG	1	0.831	0.902	18.566	-0.055	-0.055	0.000	0.000	0.000
65	A	66	TYR	0	-0.009	-0.034	23.943	-0.010	-0.010	0.000	0.000	0.000
66	A	67	PHE	0	-0.017	-0.012	26.992	0.010	0.010	0.000	0.000	0.000
67	A	68	GLU	-1	-0.826	-0.888	29.911	0.005	0.005	0.000	0.000	0.000
68	A	69	LEU	0	-0.044	-0.009	33.730	0.004	0.004	0.000	0.000	0.000
69	A	70	LEU	0	0.008	0.002	36.726	-0.003	-0.003	0.000	0.000	0.000
70	A	71	ASN	0	-0.027	-0.022	39.607	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.856	-0.901	37.651	0.018	0.018	0.000	0.000	0.000
72	A	73	THR	0	-0.041	-0.039	40.745	-0.004	-0.004	0.000	0.000	0.000
73	A	74	VAL	0	-0.022	0.000	39.749	0.002	0.002	0.000	0.000	0.000
74	A	75	ALA	0	0.042	0.024	42.760	-0.002	-0.002	0.000	0.000	0.000
75	A	76	LEU	0	-0.042	-0.026	44.263	-0.001	-0.001	0.000	0.000	0.000
76	A	77	LYS	1	0.907	0.964	46.544	0.007	0.007	0.000	0.000	0.000
77	A	78	GLY	0	0.090	0.048	48.394	-0.001	-0.001	0.000	0.000	0.000
78	A	79	ASP	-1	-0.893	-0.963	51.462	-0.008	-0.008	0.000	0.000	0.000
79	A	80	SER	0	-0.088	-0.047	47.410	0.000	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.016	0.011	44.178	0.000	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.042	-0.011	43.597	0.001	0.001	0.000	0.000	0.000
82	A	83	TYR	0	0.030	0.006	38.629	-0.003	-0.003	0.000	0.000	0.000
83	A	84	ILE	0	0.010	0.008	37.849	0.003	0.003	0.000	0.000	0.000
84	A	85	HIS	0	-0.017	-0.016	33.273	-0.008	-0.008	0.000	0.000	0.000
85	A	86	ALA	0	0.042	0.029	30.882	0.004	0.004	0.000	0.000	0.000
86	A	87	ASN	0	-0.043	-0.042	29.909	-0.008	-0.008	0.000	0.000	0.000
87	A	88	ILE	0	0.001	0.001	24.451	0.005	0.005	0.000	0.000	0.000
88	A	89	ASP	-1	-0.785	-0.870	25.291	0.065	0.065	0.000	0.000	0.000
89	A	90	LEU	0	-0.013	-0.021	19.532	0.005	0.005	0.000	0.000	0.000
90	A	91	THR	0	-0.046	-0.036	22.975	0.015	0.015	0.000	0.000	0.000
91	A	92	GLN	0	-0.011	0.004	24.696	0.007	0.007	0.000	0.000	0.000
92	A	93	THR	0	-0.019	-0.037	24.491	0.001	0.001	0.000	0.000	0.000
93	A	94	ALA	0	-0.021	-0.002	26.308	0.002	0.002	0.000	0.000	0.000
94	A	95	ASN	0	-0.050	-0.027	29.372	-0.003	-0.003	0.000	0.000	0.000
95	A	96	PRO	0	0.012	0.024	25.509	-0.006	-0.006	0.000	0.000	0.000
96	A	97	VAL	0	-0.014	-0.016	27.305	-0.005	-0.005	0.000	0.000	0.000
97	A	98	SER	0	0.023	0.020	29.688	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.022	0.005	32.969	-0.005	-0.005	0.000	0.000	0.000
99	A	100	SER	0	-0.024	-0.025	35.749	0.003	0.003	0.000	0.000	0.000
100	A	101	ALA	0	0.034	0.020	37.840	-0.003	-0.003	0.000	0.000	0.000
101	A	102	GLU	-1	-0.791	-0.837	36.363	-0.003	-0.003	0.000	0.000	0.000
102	A	103	THR	0	0.025	-0.001	40.557	-0.001	-0.001	0.000	0.000	0.000
103	A	104	ALA	0	-0.013	-0.008	39.469	-0.002	-0.002	0.000	0.000	0.000
104	A	105	ASN	0	0.047	0.036	34.924	0.003	0.003	0.000	0.000	0.000
105	A	106	ASN	0	-0.042	-0.025	34.430	-0.007	-0.007	0.000	0.000	0.000
106	A	107	SER	0	0.013	-0.008	30.641	0.003	0.003	0.000	0.000	0.000
107	A	108	ASN	0	-0.037	-0.036	27.099	-0.010	-0.010	0.000	0.000	0.000
108	A	109	GLY	0	0.007	0.003	25.605	-0.008	-0.008	0.000	0.000	0.000
109	A	110	VAL	0	-0.012	-0.003	21.648	-0.014	-0.014	0.000	0.000	0.000
110	A	111	ASP	-1	-0.691	-0.823	16.703	-0.109	-0.109	0.000	0.000	0.000
111	A	112	ILE	0	0.005	0.000	17.914	0.012	0.012	0.000	0.000	0.000
112	A	113	ASN	0	-0.032	-0.028	15.786	0.066	0.066	0.000	0.000	0.000
113	A	114	ASN	0	-0.067	-0.041	12.540	0.064	0.064	0.000	0.000	0.000
114	A	115	GLY	0	0.015	0.021	13.371	0.006	0.006	0.000	0.000	0.000
115	A	116	SER	0	-0.029	0.000	16.040	0.017	0.017	0.000	0.000	0.000
116	A	117	GLY	0	0.021	-0.008	19.062	-0.019	-0.019	0.000	0.000	0.000
117	A	118	VAL	0	0.016	0.016	22.644	0.009	0.009	0.000	0.000	0.000
118	A	119	LEU	0	-0.034	0.010	23.796	-0.010	-0.010	0.000	0.000	0.000
119	A	120	LYS	1	0.825	0.897	25.888	0.009	0.009	0.000	0.000	0.000
120	A	121	VAL	0	0.016	-0.009	28.607	-0.008	-0.008	0.000	0.000	0.000
121	A	122	CYS	0	-0.057	-0.007	30.692	0.005	0.005	0.000	0.000	0.000
122	A	123	PHE	0	0.013	-0.015	33.621	-0.005	-0.005	0.000	0.000	0.000
123	A	124	ASP	-1	-0.722	-0.834	35.457	-0.020	-0.020	0.000	0.000	0.000
124	A	125	ILE	0	-0.035	0.002	39.301	0.000	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.020	0.009	42.213	-0.001	-0.001	0.000	0.000	0.000
126	A	127	THR	0	-0.018	-0.004	45.325	0.001	0.001	0.000	0.000	0.000
127	A	128	THR	0	-0.037	-0.038	48.490	0.000	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.048	0.040	51.189	-0.001	-0.001	0.000	0.000	0.000
129	A	130	GLY	0	0.036	0.009	53.854	0.001	0.001	0.000	0.000	0.000
130	A	131	THR	0	-0.055	-0.035	56.145	0.001	0.001	0.000	0.000	0.000
131	A	132	GLY	0	0.037	-0.002	52.891	0.001	0.001	0.000	0.000	0.000
132	A	133	VAL	0	-0.001	0.019	48.463	-0.001	-0.001	0.000	0.000	0.000
133	A	134	THR	0	-0.044	-0.021	51.264	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.002	-0.002	49.660	-0.001	-0.001	0.000	0.000	0.000
135	A	136	THR	0	-0.004	-0.017	44.200	0.002	0.002	0.000	0.000	0.000
136	A	137	LYS	1	0.928	0.976	42.037	0.034	0.034	0.000	0.000	0.000
137	A	138	PRO	0	0.053	0.040	38.946	0.001	0.001	0.000	0.000	0.000
138	A	139	ILE	0	-0.046	-0.021	34.347	-0.003	-0.003	0.000	0.000	0.000
139	A	140	VAL	0	-0.024	-0.021	34.801	0.000	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.017	0.013	32.546	-0.005	-0.005	0.000	0.000	0.000
141	A	142	THR	0	-0.013	-0.005	29.949	-0.002	-0.002	0.000	0.000	0.000
142	A	143	SER	0	0.020	0.017	28.815	0.001	0.001	0.000	0.000	0.000
143	A	144	THR	0	-0.041	-0.016	25.184	0.003	0.003	0.000	0.000	0.000
144	A	145	LEU	0	-0.007	-0.012	25.717	-0.010	-0.010	0.000	0.000	0.000
145	A	146	ASP	-1	-0.937	-0.960	24.241	-0.216	-0.216	0.000	0.000	0.000
146	A	147	SER	0	-0.012	-0.002	26.378	0.016	0.016	0.000	0.000	0.000
147	A	148	ILE	0	-0.012	-0.013	28.588	-0.001	-0.001	0.000	0.000	0.000
148	A	149	SER	0	-0.038	-0.013	31.399	0.005	0.005	0.000	0.000	0.000
149	A	150	VAL	0	-0.012	-0.015	33.886	0.000	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.024	0.003	36.794	-0.003	-0.003	0.000	0.000	0.000
151	A	152	ASP	-1	-0.875	-0.932	40.375	-0.057	-0.057	0.000	0.000	0.000
152	A	153	MET	0	-0.018	-0.020	38.827	-0.004	-0.004	0.000	0.000	0.000
153	A	154	THR	0	-0.035	-0.026	41.655	0.004	0.004	0.000	0.000	0.000
154	A	155	VAL	0	-0.003	-0.004	40.776	-0.001	-0.001	0.000	0.000	0.000
155	A	156	SER	0	0.003	0.005	43.295	0.001	0.001	0.000	0.000	0.000
156	A	157	GLY	0	0.022	0.020	44.019	0.002	0.002	0.000	0.000	0.000
157	A	158	SER	0	-0.047	-0.039	42.981	0.002	0.002	0.000	0.000	0.000
158	A	159	ILE	0	0.018	0.017	39.075	-0.002	-0.002	0.000	0.000	0.000
159	A	160	ASP	-1	-0.883	-0.937	39.267	-0.070	-0.070	0.000	0.000	0.000
160	A	161	VAL	0	-0.036	-0.025	38.729	-0.005	-0.005	0.000	0.000	0.000
161	A	162	PRO	0	0.027	0.003	36.273	0.004	0.004	0.000	0.000	0.000
162	A	163	VAL	0	0.001	-0.007	38.976	0.004	0.004	0.000	0.000	0.000
163	A	164	GLN	0	0.001	0.009	39.488	-0.002	-0.002	0.000	0.000	0.000
164	A	165	THR	0	-0.012	-0.011	43.257	0.002	0.002	0.000	0.000	0.000
165	A	166	LEU	0	0.010	0.014	45.973	-0.002	-0.002	0.000	0.000	0.000
166	A	167	THR	0	-0.016	-0.011	48.561	0.001	0.001	0.000	0.000	0.000
167	A	168	VAL	0	0.007	0.011	51.488	-0.001	-0.001	0.000	0.000	0.000
168	A	169	GLU	-1	-0.775	-0.879	53.865	-0.040	-0.040	0.000	0.000	0.000
169	A	170	ALA	0	0.030	0.016	57.096	0.000	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.056	0.036	58.094	0.000	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.012	0.001	61.393	-0.001	-0.001	0.000	0.000	0.000
172	A	173	GLY	0	0.054	0.039	63.663	0.001	0.001	0.000	0.000	0.000
173	A	174	LEU	0	-0.043	-0.017	60.270	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.053	-0.046	57.114	0.000	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.010	-0.005	55.257	0.001	0.001	0.000	0.000	0.000
176	A	177	GLN	0	0.012	0.011	50.800	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.006	0.001	49.876	0.001	0.001	0.000	0.000	0.000
178	A	179	THR	0	0.020	0.002	47.964	-0.001	-0.001	0.000	0.000	0.000
179	A	180	LYS	1	0.795	0.898	41.798	0.081	0.081	0.000	0.000	0.000
180	A	181	LYS	1	0.942	0.977	42.744	0.065	0.065	0.000	0.000	0.000
181	A	182	ASN	0	0.039	0.012	39.515	-0.003	-0.003	0.000	0.000	0.000
182	A	183	ASN	0	-0.005	0.005	38.473	0.001	0.001	0.000	0.000	0.000
183	A	184	ASP	-1	-0.778	-0.883	41.376	-0.076	-0.076	0.000	0.000	0.000
184	A	185	LEU	0	0.022	0.038	44.478	0.002	0.002	0.000	0.000	0.000
185	A	186	VAL	0	-0.011	-0.010	47.186	-0.002	-0.002	0.000	0.000	0.000
186	A	187	ILE	0	-0.009	-0.010	49.406	0.002	0.002	0.000	0.000	0.000
187	A	188	VAL	0	-0.001	-0.004	52.190	-0.001	-0.001	0.000	0.000	0.000
188	A	189	ARG	1	0.899	0.947	54.275	0.044	0.044	0.000	0.000	0.000
189	A	190	PHE	0	0.000	0.005	56.906	-0.001	-0.001	0.000	0.000	0.000
190	A	191	PHE	0	0.011	-0.007	56.707	0.001	0.001	0.000	0.000	0.000
191	A	192	GLY	0	0.060	0.045	61.101	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.044	-0.038	63.185	0.001	0.001	0.000	0.000	0.000
193	A	194	VAL	0	-0.002	0.031	64.919	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.026	0.012	67.318	0.001	0.001	0.000	0.000	0.000
195	A	196	ASN	0	-0.038	-0.033	68.910	0.000	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.018	0.020	65.998	-0.001	-0.001	0.000	0.000	0.000
197	A	198	GLN	0	0.005	-0.003	69.062	0.002	0.002	0.000	0.000	0.000
198	A	199	LYS	1	0.926	0.961	68.537	0.027	0.027	0.000	0.000	0.000
199	A	200	GLY	0	0.040	0.011	66.282	0.001	0.001	0.000	0.000	0.000
200	A	201	TRP	0	-0.053	-0.014	65.630	-0.001	-0.001	0.000	0.000	0.000
201	A	202	ASN	0	-0.026	-0.025	58.649	-0.001	-0.001	0.000	0.000	0.000
202	A	203	MET	0	-0.030	-0.006	59.944	0.002	0.002	0.000	0.000	0.000
203	A	204	SER	0	-0.050	-0.054	60.534	-0.001	-0.001	0.000	0.000	0.000
204	A	205	GLY	0	0.024	0.011	58.899	0.001	0.001	0.000	0.000	0.000
205	A	206	THR	0	-0.070	-0.034	52.512	-0.001	-0.001	0.000	0.000	0.000
206	A	207	TRP	0	-0.004	-0.002	52.827	-0.001	-0.001	0.000	0.000	0.000
207	A	208	VAL	0	0.037	0.022	49.324	-0.002	-0.002	0.000	0.000	0.000
208	A	209	ASP	-1	-0.818	-0.903	45.564	-0.066	-0.066	0.000	0.000	0.000
209	A	210	ARG	1	0.967	0.964	41.971	0.078	0.078	0.000	0.000	0.000
210	A	211	PRO	0	0.003	-0.004	41.257	0.000	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.042	0.022	43.270	-0.001	-0.001	0.000	0.000	0.000
212	A	213	ARG	1	0.818	0.934	46.545	0.065	0.065	0.000	0.000	0.000
213	A	214	PRO	0	0.007	0.019	46.982	-0.003	-0.003	0.000	0.000	0.000
214	A	215	ALA	0	0.004	-0.004	46.931	0.001	0.001	0.000	0.000	0.000
215	A	216	ALA	0	-0.010	-0.008	48.732	0.001	0.001	0.000	0.000	0.000
216	A	217	VAL	0	0.002	0.002	52.583	-0.001	-0.001	0.000	0.000	0.000
217	A	218	GLN	0	-0.028	-0.015	52.854	0.001	0.001	0.000	0.000	0.000
218	A	219	SER	0	-0.009	-0.018	56.114	0.000	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.082	-0.038	55.338	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.026	-0.003	59.889	0.001	0.001	0.000	0.000	0.000
221	A	222	GLY	0	0.003	0.010	62.244	-0.001	-0.001	0.000	0.000	0.000
222	A	223	HIS	0	-0.042	-0.035	64.363	0.000	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.004	-0.006	66.978	-0.001	-0.001	0.000	0.000	0.000
224	A	225	ALA	0	0.007	-0.004	68.351	0.001	0.001	0.000	0.000	0.000
225	A	226	GLY	0	-0.007	-0.009	70.203	0.000	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.933	0.976	73.187	0.026	0.026	0.000	0.000	0.000
227	A	228	ASP	-1	-0.840	-0.912	73.481	-0.024	-0.024	0.000	0.000	0.000
228	A	229	THR	0	-0.062	-0.020	72.864	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.005	-0.009	68.660	0.000	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.062	-0.029	63.115	0.001	0.001	0.000	0.000	0.000
231	A	232	HIS	0	0.002	-0.001	62.608	0.001	0.001	0.000	0.000	0.000
232	A	233	ILE	0	-0.005	0.006	58.249	0.001	0.001	0.000	0.000	0.000
233	A	234	ASP	-1	-0.752	-0.843	58.879	-0.040	-0.040	0.000	0.000	0.000
234	A	235	ILE	0	0.004	-0.005	52.619	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.012	-0.015	54.926	-0.001	-0.001	0.000	0.000	0.000
236	A	237	PRO	0	0.042	0.021	50.399	-0.001	-0.001	0.000	0.000	0.000
237	A	238	ASN	0	0.017	0.029	49.829	-0.003	-0.003	0.000	0.000	0.000
238	A	239	GLY	0	-0.015	-0.020	51.336	-0.001	-0.001	0.000	0.000	0.000
239	A	240	SER	0	-0.039	-0.018	51.935	0.002	0.002	0.000	0.000	0.000
240	A	241	ILE	0	0.022	-0.002	55.389	-0.001	-0.001	0.000	0.000	0.000
241	A	242	THR	0	0.013	0.027	58.195	0.001	0.001	0.000	0.000	0.000
242	A	243	TRP	0	0.015	-0.012	61.665	-0.001	-0.001	0.000	0.000	0.000
243	A	244	TRP	0	-0.038	-0.025	63.026	0.002	0.002	0.000	0.000	0.000
244	A	245	GLY	0	0.036	0.022	66.825	0.001	0.001	0.000	0.000	0.000
245	A	246	ALA	0	-0.025	-0.008	69.106	0.000	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.000	-0.005	71.365	-0.001	-0.001	0.000	0.000	0.000
247	A	248	ILE	0	-0.017	0.010	69.585	0.001	0.001	0.000	0.000	0.000
248	A	249	ASP	-1	-0.788	-0.877	73.082	-0.025	-0.025	0.000	0.000	0.000
249	A	250	LYS	1	0.976	0.983	73.598	0.021	0.021	0.000	0.000	0.000
250	A	251	THR	0	-0.067	-0.051	73.837	0.000	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.031	-0.016	69.789	0.000	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.021	-0.008	70.218	0.001	0.001	0.000	0.000	0.000
253	A	254	ALA	0	-0.002	-0.001	67.518	-0.001	-0.001	0.000	0.000	0.000
254	A	255	THR	0	-0.003	0.011	63.611	0.001	0.001	0.000	0.000	0.000
255	A	256	ARG	1	0.808	0.890	63.070	0.032	0.032	0.000	0.000	0.000
256	A	257	GLY	0	0.064	0.033	62.166	0.001	0.001	0.000	0.000	0.000
257	A	258	ASN	0	-0.014	-0.014	57.487	-0.001	-0.001	0.000	0.000	0.000
258	A	259	GLY	0	0.044	0.029	57.218	0.001	0.001	0.000	0.000	0.000
259	A	260	SER	0	-0.019	-0.019	53.372	-0.001	-0.001	0.000	0.000	0.000
260	A	261	TYR	0	-0.012	-0.013	49.589	0.002	0.002	0.000	0.000	0.000
261	A	262	PHE	0	0.033	0.018	47.811	-0.001	-0.001	0.000	0.000	0.000
262	A	263	ILE	0	-0.029	-0.005	44.256	0.001	0.001	0.000	0.000	0.000
263	A	264	LYS	1	0.826	0.891	40.042	0.084	0.084	0.000	0.000	0.000
264	A	265	SER	0	-0.001	0.002	45.633	0.004	0.004	0.000	0.000	0.000
265	A	266	ALA	0	-0.014	-0.012	45.774	-0.003	-0.003	0.000	0.000	0.000
266	A	267	TRP	0	0.027	0.022	42.425	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)