FMO DATABASE

FMODB ID: 6312Z

Calculation Name: 7APH-A-Xray89

Preferred Name:

Target Type:

Ligand Name: tofogliflozin

ligand 3-letter code: RT2

PDB ID: 7APH

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandResidueName	RT2
LigandFragmentNumber	307
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4377785.823767
FMO2-HF: Nuclear repulsion	4254423.376101
FMO2-HF: Total energy	-123362.447666
FMO2-MP2: Total energy	-123710.493698

3D Structure

Snapshot

Ligand structure

RT2

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.
-35.695	-13.842	20.379	-9.598	-32.633	0.029

Interactive mode: IFIE and PIEDA for fragment #307(:401:RT2 )

Summations of interaction energy for fragment #307(:401:RT2 )

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.
-35.695	-13.842	20.379	-9.598	-32.633	-0.029

Interaction energy analysis for fragmet #307(:401:RT2 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.013

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.	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].
1	1	SER	0	-0.005	0.004	8.430	0.063	0.063	0.000	0.000	0.000	0.000
2	2	GLY	0	-0.041	-0.018	9.404	0.325	0.325	0.000	0.000	0.000	0.000
3	3	PHE	0	0.014	-0.002	6.987	-0.347	-0.347	0.000	0.000	0.000	0.000
4	4	ARG	1	0.943	0.957	10.667	1.561	1.561	0.000	0.000	0.000	0.000
5	5	LYS	1	0.905	0.957	12.766	0.890	0.890	0.000	0.000	0.000	0.000
6	6	MET	0	-0.049	-0.020	11.219	0.114	0.114	0.000	0.000	0.000	0.000
7	7	ALA	0	0.020	0.019	14.945	-0.022	-0.022	0.000	0.000	0.000	0.000
8	8	PHE	0	-0.035	-0.019	14.220	-0.116	-0.116	0.000	0.000	0.000	0.000
9	9	PRO	0	0.018	0.007	16.089	0.085	0.085	0.000	0.000	0.000	0.000
10	10	SER	0	0.013	-0.034	19.255	0.010	0.010	0.000	0.000	0.000	0.000
11	11	GLY	0	0.026	0.025	22.780	0.050	0.050	0.000	0.000	0.000	0.000
12	12	LYS	1	0.838	0.887	20.105	0.652	0.652	0.000	0.000	0.000	0.000
13	13	VAL	0	0.032	0.021	23.761	0.045	0.045	0.000	0.000	0.000	0.000
14	14	GLU	-1	-0.871	-0.918	25.675	-0.525	-0.525	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.062	-0.028	28.177	0.032	0.032	0.000	0.000	0.000	0.000
16	16	CYS	0	-0.017	-0.002	28.744	0.030	0.030	0.000	0.000	0.000	0.000
17	17	MET	0	-0.041	0.022	30.393	0.013	0.013	0.000	0.000	0.000	0.000
18	18	VAL	0	0.009	-0.004	33.037	0.010	0.010	0.000	0.000	0.000	0.000
19	19	GLN	0	0.018	0.008	36.799	-0.009	-0.009	0.000	0.000	0.000	0.000
20	20	VAL	0	-0.019	-0.016	39.017	0.012	0.012	0.000	0.000	0.000	0.000
21	21	THR	0	0.052	0.025	41.520	-0.007	-0.007	0.000	0.000	0.000	0.000
22	22	CYS	0	-0.037	0.010	44.821	0.011	0.011	0.000	0.000	0.000	0.000
23	23	GLY	0	-0.011	-0.003	47.087	0.000	0.000	0.000	0.000	0.000	0.000
24	24	THR	0	-0.008	-0.029	48.796	0.000	0.000	0.000	0.000	0.000	0.000
25	25	THR	0	-0.022	0.015	43.004	-0.005	-0.005	0.000	0.000	0.000	0.000
26	26	THR	0	-0.025	-0.018	41.185	0.004	0.004	0.000	0.000	0.000	0.000
27	27	LEU	0	-0.022	-0.007	37.848	-0.006	-0.006	0.000	0.000	0.000	0.000
28	28	ASN	0	-0.066	-0.041	34.330	0.000	0.000	0.000	0.000	0.000	0.000
29	29	GLY	0	0.025	0.006	35.670	0.009	0.009	0.000	0.000	0.000	0.000
30	30	LEU	0	-0.016	-0.020	29.035	-0.016	-0.016	0.000	0.000	0.000	0.000
31	31	TRP	0	-0.040	-0.035	33.394	0.014	0.014	0.000	0.000	0.000	0.000
32	32	LEU	0	0.014	0.005	29.153	-0.023	-0.023	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.771	-0.879	32.640	-0.194	-0.194	0.000	0.000	0.000	0.000
34	34	ASP	-1	-0.878	-0.918	34.843	-0.153	-0.153	0.000	0.000	0.000	0.000
35	35	VAL	0	-0.006	-0.007	36.203	0.013	0.013	0.000	0.000	0.000	0.000
36	36	VAL	0	0.004	-0.002	36.234	-0.018	-0.018	0.000	0.000	0.000	0.000
37	37	TYR	0	-0.001	0.015	33.605	0.018	0.018	0.000	0.000	0.000	0.000
38	38	CYS	0	0.026	0.017	35.332	-0.015	-0.015	0.000	0.000	0.000	0.000
39	39	PRO	0	0.032	0.024	35.191	0.013	0.013	0.000	0.000	0.000	0.000
40	40	ARG	1	0.841	0.883	37.411	0.155	0.155	0.000	0.000	0.000	0.000
41	41	HIS	0	-0.035	-0.028	37.655	0.015	0.015	0.000	0.000	0.000	0.000
42	42	VAL	0	0.028	0.014	41.218	0.003	0.003	0.000	0.000	0.000	0.000
43	43	ILE	0	-0.081	-0.053	42.817	0.006	0.006	0.000	0.000	0.000	0.000
44	44	CYS	0	-0.058	-0.015	44.930	0.011	0.011	0.000	0.000	0.000	0.000
45	45	THR	0	-0.012	-0.032	46.824	-0.005	-0.005	0.000	0.000	0.000	0.000
46	46	SER	0	0.008	-0.013	47.414	-0.007	-0.007	0.000	0.000	0.000	0.000
47	47	GLU	-1	-0.945	-0.971	48.437	-0.121	-0.121	0.000	0.000	0.000	0.000
48	48	ASP	-1	-0.795	-0.866	48.525	-0.128	-0.128	0.000	0.000	0.000	0.000
49	49	MET	0	0.007	-0.007	41.223	0.002	0.002	0.000	0.000	0.000	0.000
50	50	LEU	0	0.007	0.009	45.682	-0.003	-0.003	0.000	0.000	0.000	0.000
51	51	ASN	0	-0.082	-0.055	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
52	52	PRO	0	0.014	0.036	44.929	0.006	0.006	0.000	0.000	0.000	0.000
53	53	ASN	0	-0.009	-0.008	47.121	-0.001	-0.001	0.000	0.000	0.000	0.000
54	54	TYR	0	0.029	-0.026	42.296	0.001	0.001	0.000	0.000	0.000	0.000
55	55	GLU	-1	-0.877	-0.948	44.870	-0.115	-0.115	0.000	0.000	0.000	0.000
56	56	ASP	-1	-0.821	-0.904	48.333	-0.089	-0.089	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.109	-0.072	48.164	0.002	0.002	0.000	0.000	0.000	0.000
58	58	LEU	0	-0.013	-0.017	45.330	-0.003	-0.003	0.000	0.000	0.000	0.000
59	59	ILE	0	0.009	0.022	49.036	0.001	0.001	0.000	0.000	0.000	0.000
60	60	ARG	1	0.872	0.945	52.439	0.108	0.108	0.000	0.000	0.000	0.000
61	61	LYS	1	0.833	0.939	48.535	0.134	0.134	0.000	0.000	0.000	0.000
62	62	SER	0	0.031	0.011	51.402	0.007	0.007	0.000	0.000	0.000	0.000
63	63	ASN	0	0.013	0.012	48.481	-0.007	-0.007	0.000	0.000	0.000	0.000
64	64	HIS	0	0.033	0.012	48.768	-0.007	-0.007	0.000	0.000	0.000	0.000
65	65	ASN	0	-0.040	-0.022	50.389	0.001	0.001	0.000	0.000	0.000	0.000
66	66	PHE	0	0.012	0.014	44.497	-0.006	-0.006	0.000	0.000	0.000	0.000
67	67	LEU	0	-0.034	-0.016	46.619	0.000	0.000	0.000	0.000	0.000	0.000
68	68	VAL	0	0.070	0.021	40.615	-0.008	-0.008	0.000	0.000	0.000	0.000
69	69	GLN	0	-0.074	-0.028	41.807	0.001	0.001	0.000	0.000	0.000	0.000
70	70	ALA	0	0.059	0.034	37.769	-0.015	-0.015	0.000	0.000	0.000	0.000
71	71	GLY	0	0.020	0.010	38.221	0.004	0.004	0.000	0.000	0.000	0.000
72	72	ASN	0	-0.015	-0.027	38.928	0.002	0.002	0.000	0.000	0.000	0.000
73	73	VAL	0	-0.023	0.008	40.921	0.013	0.013	0.000	0.000	0.000	0.000
74	74	GLN	0	0.035	0.028	42.466	-0.012	-0.012	0.000	0.000	0.000	0.000
75	75	LEU	0	0.010	0.006	39.185	0.003	0.003	0.000	0.000	0.000	0.000
76	76	ARG	1	0.882	0.937	43.912	0.135	0.135	0.000	0.000	0.000	0.000
77	77	VAL	0	0.028	0.032	44.254	-0.001	-0.001	0.000	0.000	0.000	0.000
78	78	ILE	0	-0.054	-0.044	45.194	0.008	0.008	0.000	0.000	0.000	0.000
79	79	GLY	0	-0.016	-0.009	46.018	0.009	0.009	0.000	0.000	0.000	0.000
80	80	HIS	0	-0.014	-0.010	43.775	-0.009	-0.009	0.000	0.000	0.000	0.000
81	81	SER	0	-0.021	0.006	42.031	0.009	0.009	0.000	0.000	0.000	0.000
82	82	MET	0	0.011	0.018	41.174	-0.013	-0.013	0.000	0.000	0.000	0.000
83	83	GLN	0	0.012	0.026	34.231	0.010	0.010	0.000	0.000	0.000	0.000
84	84	ASN	0	-0.047	-0.026	35.064	-0.002	-0.002	0.000	0.000	0.000	0.000
85	85	CYS	0	-0.012	-0.016	36.002	0.006	0.006	0.000	0.000	0.000	0.000
86	86	VAL	0	0.007	0.016	33.740	-0.011	-0.011	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.039	-0.011	37.139	0.016	0.016	0.000	0.000	0.000	0.000
88	88	LYS	1	0.883	0.932	36.306	0.130	0.130	0.000	0.000	0.000	0.000
89	89	LEU	0	-0.005	-0.035	39.198	0.014	0.014	0.000	0.000	0.000	0.000
90	90	LYS	1	0.852	0.946	40.467	0.126	0.126	0.000	0.000	0.000	0.000
91	91	VAL	0	0.015	-0.017	40.125	0.006	0.006	0.000	0.000	0.000	0.000
92	92	ASP	-1	-0.895	-0.946	42.824	-0.141	-0.141	0.000	0.000	0.000	0.000
93	93	THR	0	-0.040	-0.018	39.814	0.004	0.004	0.000	0.000	0.000	0.000
94	94	ALA	0	0.019	0.000	36.689	-0.007	-0.007	0.000	0.000	0.000	0.000
95	95	ASN	0	-0.021	-0.025	32.529	0.002	0.002	0.000	0.000	0.000	0.000
96	96	PRO	0	-0.010	-0.018	33.881	-0.005	-0.005	0.000	0.000	0.000	0.000
97	97	LYS	1	0.900	0.957	30.114	0.322	0.322	0.000	0.000	0.000	0.000
98	98	THR	0	-0.002	0.013	29.123	-0.027	-0.027	0.000	0.000	0.000	0.000
99	99	PRO	0	-0.034	0.005	24.487	0.002	0.002	0.000	0.000	0.000	0.000
100	100	LYS	1	0.886	0.921	21.733	0.369	0.369	0.000	0.000	0.000	0.000
101	101	TYR	0	-0.069	-0.061	24.016	-0.053	-0.053	0.000	0.000	0.000	0.000
102	102	LYS	1	0.951	0.963	19.369	0.296	0.296	0.000	0.000	0.000	0.000
103	103	PHE	0	-0.005	0.007	24.596	-0.041	-0.041	0.000	0.000	0.000	0.000
104	104	VAL	0	-0.012	-0.011	20.365	0.029	0.029	0.000	0.000	0.000	0.000
105	105	ARG	1	0.834	0.894	23.614	0.181	0.181	0.000	0.000	0.000	0.000
106	106	ILE	0	-0.044	-0.024	19.392	0.017	0.017	0.000	0.000	0.000	0.000
107	107	GLN	0	0.023	0.005	18.880	0.038	0.038	0.000	0.000	0.000	0.000
108	108	PRO	0	0.028	0.021	19.705	-0.063	-0.063	0.000	0.000	0.000	0.000
109	109	GLY	0	0.008	-0.014	17.789	0.021	0.021	0.000	0.000	0.000	0.000
110	110	GLN	0	-0.013	-0.013	15.093	-0.085	-0.085	0.000	0.000	0.000	0.000
111	111	THR	0	-0.034	-0.028	13.602	0.059	0.059	0.000	0.000	0.000	0.000
112	112	PHE	0	-0.017	0.000	16.756	0.020	0.020	0.000	0.000	0.000	0.000
113	113	SER	0	0.027	0.007	18.082	-0.040	-0.040	0.000	0.000	0.000	0.000
114	114	VAL	0	-0.014	0.002	20.135	0.064	0.064	0.000	0.000	0.000	0.000
115	115	LEU	0	0.006	0.010	23.895	-0.035	-0.035	0.000	0.000	0.000	0.000
116	116	ALA	0	0.000	0.004	26.286	0.039	0.039	0.000	0.000	0.000	0.000
117	117	CYS	0	-0.023	0.001	29.086	-0.009	-0.009	0.000	0.000	0.000	0.000
118	118	TYR	0	0.048	0.021	32.400	0.014	0.014	0.000	0.000	0.000	0.000
119	119	ASN	0	0.004	-0.001	36.071	-0.007	-0.007	0.000	0.000	0.000	0.000
120	120	GLY	0	0.009	0.006	35.943	0.008	0.008	0.000	0.000	0.000	0.000
121	121	SER	0	-0.069	-0.021	34.624	-0.007	-0.007	0.000	0.000	0.000	0.000
122	122	PRO	0	0.007	-0.024	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
123	123	SER	0	-0.053	-0.009	30.381	0.009	0.009	0.000	0.000	0.000	0.000
124	124	GLY	0	0.030	0.001	26.987	-0.009	-0.009	0.000	0.000	0.000	0.000
125	125	VAL	0	-0.023	-0.004	21.606	0.016	0.016	0.000	0.000	0.000	0.000
126	126	TYR	0	0.004	0.008	21.027	-0.027	-0.027	0.000	0.000	0.000	0.000
127	127	GLN	0	0.058	0.050	14.841	0.076	0.076	0.000	0.000	0.000	0.000
128	128	CYS	0	-0.035	-0.016	18.949	0.056	0.056	0.000	0.000	0.000	0.000
129	129	ALA	0	0.062	0.018	17.981	-0.083	-0.083	0.000	0.000	0.000	0.000
130	130	MET	0	-0.027	0.020	19.660	0.062	0.062	0.000	0.000	0.000	0.000
131	131	ARG	1	0.718	0.815	20.084	0.531	0.531	0.000	0.000	0.000	0.000
132	132	PRO	0	0.050	0.019	21.716	0.025	0.025	0.000	0.000	0.000	0.000
133	133	ASN	0	-0.087	-0.020	24.021	0.012	0.012	0.000	0.000	0.000	0.000
134	134	PHE	0	-0.027	-0.039	25.178	0.020	0.020	0.000	0.000	0.000	0.000
135	135	THR	0	-0.010	0.004	27.005	0.007	0.007	0.000	0.000	0.000	0.000
136	136	ILE	0	-0.021	-0.021	24.242	-0.030	-0.030	0.000	0.000	0.000	0.000
137	137	LYS	1	0.866	0.923	23.184	0.525	0.525	0.000	0.000	0.000	0.000
138	138	GLY	0	0.008	-0.001	24.809	-0.047	-0.047	0.000	0.000	0.000	0.000
139	139	SER	0	-0.022	-0.018	26.741	0.016	0.016	0.000	0.000	0.000	0.000
140	140	PHE	0	-0.024	-0.025	27.588	-0.013	-0.013	0.000	0.000	0.000	0.000
141	141	LEU	0	0.067	0.052	32.076	0.018	0.018	0.000	0.000	0.000	0.000
142	142	ASN	0	0.021	-0.001	35.627	0.001	0.001	0.000	0.000	0.000	0.000
143	143	GLY	0	0.066	0.030	38.375	-0.004	-0.004	0.000	0.000	0.000	0.000
144	144	SER	0	-0.028	-0.019	32.601	-0.005	-0.005	0.000	0.000	0.000	0.000
145	145	CYS	0	-0.044	-0.010	33.206	-0.011	-0.011	0.000	0.000	0.000	0.000
146	146	GLY	0	0.076	0.023	33.670	0.007	0.007	0.000	0.000	0.000	0.000
147	147	SER	0	-0.054	-0.018	29.368	-0.010	-0.010	0.000	0.000	0.000	0.000
148	148	VAL	0	0.004	-0.001	26.729	0.010	0.010	0.000	0.000	0.000	0.000
149	149	GLY	0	-0.002	-0.020	23.878	-0.036	-0.036	0.000	0.000	0.000	0.000
150	150	PHE	0	-0.033	-0.043	20.697	0.042	0.042	0.000	0.000	0.000	0.000
151	151	ASN	0	0.031	0.002	16.418	-0.167	-0.167	0.000	0.000	0.000	0.000
152	152	ILE	0	-0.065	-0.026	17.001	0.108	0.108	0.000	0.000	0.000	0.000
153	153	ASP	-1	-0.904	-0.953	13.871	-0.774	-0.774	0.000	0.000	0.000	0.000
154	154	TYR	0	-0.012	-0.011	14.059	0.148	0.148	0.000	0.000	0.000	0.000
155	155	ASP	-1	-0.752	-0.868	15.707	-0.468	-0.468	0.000	0.000	0.000	0.000
156	156	CYS	0	-0.079	-0.025	19.136	0.090	0.090	0.000	0.000	0.000	0.000
157	157	VAL	0	0.002	-0.005	19.742	-0.069	-0.069	0.000	0.000	0.000	0.000
158	158	SER	0	-0.019	-0.004	19.584	0.090	0.090	0.000	0.000	0.000	0.000
159	159	PHE	0	0.029	-0.006	21.624	-0.046	-0.046	0.000	0.000	0.000	0.000
160	160	CYS	0	-0.004	0.005	21.701	0.015	0.015	0.000	0.000	0.000	0.000
161	161	TYR	0	-0.032	0.005	23.775	0.025	0.025	0.000	0.000	0.000	0.000
162	162	MET	0	0.051	0.057	26.355	-0.007	-0.007	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.003	-0.011	29.858	0.009	0.009	0.000	0.000	0.000	0.000
164	164	HIS	0	-0.014	0.000	31.268	0.023	0.023	0.000	0.000	0.000	0.000
165	165	MET	0	-0.032	-0.013	33.595	0.018	0.018	0.000	0.000	0.000	0.000
166	166	GLU	-1	-0.841	-0.906	33.535	-0.325	-0.325	0.000	0.000	0.000	0.000
167	167	LEU	0	-0.024	0.007	33.350	0.020	0.020	0.000	0.000	0.000	0.000
168	168	PRO	0	0.020	-0.004	36.170	-0.009	-0.009	0.000	0.000	0.000	0.000
169	169	THR	0	-0.029	-0.029	33.840	0.001	0.001	0.000	0.000	0.000	0.000
170	170	GLY	0	0.016	0.026	33.741	-0.012	-0.012	0.000	0.000	0.000	0.000
171	171	VAL	0	-0.047	-0.007	29.380	-0.025	-0.025	0.000	0.000	0.000	0.000
172	172	HIS	0	-0.033	-0.035	28.809	0.002	0.002	0.000	0.000	0.000	0.000
173	173	ALA	0	0.046	0.020	29.478	-0.007	-0.007	0.000	0.000	0.000	0.000
174	174	GLY	0	0.040	0.006	30.270	0.001	0.001	0.000	0.000	0.000	0.000
175	175	THR	0	-0.027	-0.004	30.441	0.013	0.013	0.000	0.000	0.000	0.000
176	176	ASP	-1	-0.730	-0.847	27.300	-0.246	-0.246	0.000	0.000	0.000	0.000
177	177	LEU	0	-0.020	-0.026	27.158	0.006	0.006	0.000	0.000	0.000	0.000
178	178	GLU	-1	-0.950	-0.961	29.799	-0.133	-0.133	0.000	0.000	0.000	0.000
179	179	GLY	0	0.001	-0.004	31.976	0.018	0.018	0.000	0.000	0.000	0.000
180	180	ASN	0	-0.004	-0.002	31.217	0.017	0.017	0.000	0.000	0.000	0.000
181	181	PHE	0	0.071	0.023	30.812	-0.020	-0.020	0.000	0.000	0.000	0.000
182	182	TYR	0	-0.039	-0.007	24.514	0.014	0.014	0.000	0.000	0.000	0.000
183	183	GLY	0	0.024	0.004	28.955	-0.003	-0.003	0.000	0.000	0.000	0.000
184	184	PRO	0	-0.052	-0.033	30.567	0.009	0.009	0.000	0.000	0.000	0.000
185	185	PHE	0	-0.038	-0.011	30.618	0.011	0.011	0.000	0.000	0.000	0.000
186	186	VAL	0	0.024	0.009	35.327	0.005	0.005	0.000	0.000	0.000	0.000
187	187	ASP	-1	-0.695	-0.826	38.036	-0.177	-0.177	0.000	0.000	0.000	0.000
188	188	ARG	1	0.908	0.951	39.375	0.137	0.137	0.000	0.000	0.000	0.000
189	189	GLN	0	-0.015	0.002	41.399	-0.002	-0.002	0.000	0.000	0.000	0.000
190	190	THR	0	0.000	-0.012	41.970	0.012	0.012	0.000	0.000	0.000	0.000
191	191	ALA	0	-0.006	0.003	41.959	-0.010	-0.010	0.000	0.000	0.000	0.000
192	192	GLN	0	-0.002	0.005	37.571	0.003	0.003	0.000	0.000	0.000	0.000
193	193	ALA	0	0.003	0.004	36.913	-0.010	-0.010	0.000	0.000	0.000	0.000
194	194	ALA	0	0.030	0.005	31.386	0.004	0.004	0.000	0.000	0.000	0.000
195	195	GLY	0	0.012	0.016	32.068	0.009	0.009	0.000	0.000	0.000	0.000
196	196	THR	0	0.013	-0.011	28.675	-0.013	-0.013	0.000	0.000	0.000	0.000
197	197	ASP	-1	-0.820	-0.868	25.291	-0.429	-0.429	0.000	0.000	0.000	0.000
198	198	THR	0	0.000	-0.028	24.437	-0.017	-0.017	0.000	0.000	0.000	0.000
199	199	THR	0	-0.022	-0.013	19.254	-0.038	-0.038	0.000	0.000	0.000	0.000
200	200	ILE	0	-0.030	-0.001	16.115	0.054	0.054	0.000	0.000	0.000	0.000
201	201	THR	0	0.029	-0.020	16.567	-0.114	-0.114	0.000	0.000	0.000	0.000
202	202	VAL	0	0.036	0.017	11.651	-0.057	-0.057	0.000	0.000	0.000	0.000
203	203	ASN	0	-0.018	-0.027	12.003	-0.191	-0.191	0.000	0.000	0.000	0.000
204	204	VAL	0	-0.002	0.023	12.129	-0.178	-0.178	0.000	0.000	0.000	0.000
205	205	LEU	0	-0.003	-0.013	11.611	-0.125	-0.125	0.000	0.000	0.000	0.000
206	206	ALA	0	0.016	0.029	8.139	-0.198	-0.198	0.000	0.000	0.000	0.000
207	207	TRP	0	0.028	0.005	7.953	-0.475	-0.475	0.000	0.000	0.000	0.000
208	208	LEU	0	-0.004	-0.001	10.370	-0.074	-0.074	0.000	0.000	0.000	0.000
209	209	TYR	0	-0.006	-0.035	6.046	-0.032	-0.032	0.000	0.000	0.000	0.000
210	210	ALA	0	0.031	0.013	6.387	-0.312	-0.312	0.000	0.000	0.000	0.000
211	211	ALA	0	0.004	-0.003	7.343	-0.045	-0.045	0.000	0.000	0.000	0.000
212	212	VAL	0	-0.035	-0.006	9.230	0.100	0.100	0.000	0.000	0.000	0.000
213	213	ILE	0	-0.054	-0.023	3.151	-0.599	0.178	0.067	-0.151	-0.692	0.000
214	214	ASN	0	-0.069	-0.053	6.580	0.196	0.196	0.000	0.000	0.000	0.000
215	215	GLY	0	0.015	0.014	9.338	0.245	0.245	0.000	0.000	0.000	0.000
216	216	ASP	-1	-0.819	-0.888	12.256	-0.707	-0.707	0.000	0.000	0.000	0.000
217	217	ARG	1	0.956	0.952	11.394	0.309	0.309	0.000	0.000	0.000	0.000
218	218	TRP	0	-0.046	-0.028	15.395	0.127	0.127	0.000	0.000	0.000	0.000
219	219	PHE	0	0.028	0.016	12.625	0.076	0.076	0.000	0.000	0.000	0.000
220	220	LEU	0	-0.028	0.009	13.388	0.048	0.048	0.000	0.000	0.000	0.000
221	221	ASN	0	0.024	0.006	17.483	0.070	0.070	0.000	0.000	0.000	0.000
222	222	ARG	1	0.922	0.952	19.316	-0.037	-0.037	0.000	0.000	0.000	0.000
223	223	PHE	0	-0.050	-0.015	21.115	0.045	0.045	0.000	0.000	0.000	0.000
224	224	THR	0	0.051	-0.006	17.655	-0.009	-0.009	0.000	0.000	0.000	0.000
225	225	THR	0	-0.054	-0.046	19.220	-0.032	-0.032	0.000	0.000	0.000	0.000
226	226	THR	0	0.012	-0.007	20.232	0.046	0.046	0.000	0.000	0.000	0.000
227	227	LEU	0	0.079	0.036	17.500	-0.043	-0.043	0.000	0.000	0.000	0.000
228	228	ASN	0	-0.005	-0.010	20.808	-0.039	-0.039	0.000	0.000	0.000	0.000
229	229	ASP	-1	-0.847	-0.885	23.947	-0.019	-0.019	0.000	0.000	0.000	0.000
230	230	PHE	0	0.038	0.018	18.805	-0.033	-0.033	0.000	0.000	0.000	0.000
231	231	ASN	0	0.037	-0.001	21.352	-0.072	-0.072	0.000	0.000	0.000	0.000
232	232	LEU	0	-0.011	0.011	23.572	-0.014	-0.014	0.000	0.000	0.000	0.000
233	233	VAL	0	-0.042	-0.021	23.836	-0.015	-0.015	0.000	0.000	0.000	0.000
234	234	ALA	0	0.016	0.002	21.760	-0.024	-0.024	0.000	0.000	0.000	0.000
235	235	MET	0	0.016	0.000	23.755	-0.013	-0.013	0.000	0.000	0.000	0.000
236	236	LYS	1	0.917	0.968	27.074	0.134	0.134	0.000	0.000	0.000	0.000
237	237	TYR	0	-0.039	-0.024	25.186	0.010	0.010	0.000	0.000	0.000	0.000
238	238	ASN	0	-0.049	-0.017	25.906	-0.024	-0.024	0.000	0.000	0.000	0.000
239	239	TYR	0	0.024	-0.001	18.927	-0.058	-0.058	0.000	0.000	0.000	0.000
240	240	GLU	-1	-0.876	-0.906	20.050	-0.216	-0.216	0.000	0.000	0.000	0.000
241	241	PRO	0	-0.006	0.008	20.943	-0.006	-0.006	0.000	0.000	0.000	0.000
242	242	LEU	0	-0.016	-0.010	14.709	-0.026	-0.026	0.000	0.000	0.000	0.000
243	243	THR	0	0.032	-0.007	17.575	0.072	0.072	0.000	0.000	0.000	0.000
244	244	GLN	0	0.009	-0.024	14.987	-0.093	-0.093	0.000	0.000	0.000	0.000
245	245	ASP	-1	-0.853	-0.907	15.122	0.256	0.256	0.000	0.000	0.000	0.000
246	246	HIS	0	0.001	0.002	13.186	0.011	0.011	0.000	0.000	0.000	0.000
247	247	VAL	0	-0.039	-0.019	11.725	-0.095	-0.095	0.000	0.000	0.000	0.000
248	248	ASP	-1	-0.809	-0.906	10.704	0.747	0.747	0.000	0.000	0.000	0.000
249	249	ILE	0	-0.067	-0.032	8.662	0.162	0.162	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.059	-0.027	7.151	-0.319	-0.319	0.000	0.000	0.000	0.000
251	251	GLY	0	0.032	0.018	6.518	-0.277	-0.277	0.000	0.000	0.000	0.000
252	252	PRO	0	0.029	0.004	2.800	-2.056	0.098	0.812	-0.643	-2.322	0.004
253	253	LEU	0	0.007	0.017	2.419	-5.044	-2.126	2.864	-1.818	-3.964	-0.018
254	254	SER	0	-0.042	-0.018	3.328	0.977	0.830	0.008	0.307	-0.168	0.000
255	255	ALA	0	-0.028	-0.015	2.688	-0.651	0.145	0.467	-0.343	-0.920	0.000
256	256	GLN	0	-0.020	-0.014	2.502	-11.742	-2.917	7.066	-3.877	-12.013	0.001
257	257	THR	0	-0.044	-0.044	3.049	-0.232	-0.466	0.107	0.653	-0.526	0.000
258	258	GLY	0	-0.014	0.003	5.962	-0.029	-0.029	0.000	0.000	0.000	0.000
259	259	ILE	0	-0.031	-0.012	7.692	-0.199	-0.199	0.000	0.000	0.000	0.000
260	260	ALA	0	0.073	0.073	9.662	-0.104	-0.104	0.000	0.000	0.000	0.000
261	261	VAL	0	0.063	0.028	9.458	-0.173	-0.173	0.000	0.000	0.000	0.000
262	262	LEU	0	0.005	-0.001	11.790	-0.120	-0.120	0.000	0.000	0.000	0.000
263	263	ASP	-1	-0.793	-0.883	14.398	0.293	0.293	0.000	0.000	0.000	0.000
264	264	MET	0	-0.047	0.002	10.326	-0.066	-0.066	0.000	0.000	0.000	0.000
265	265	CYS	0	-0.050	-0.029	13.963	-0.077	-0.077	0.000	0.000	0.000	0.000
266	266	ALA	0	0.010	0.013	16.485	-0.022	-0.022	0.000	0.000	0.000	0.000
267	267	SER	0	-0.018	-0.015	16.047	-0.018	-0.018	0.000	0.000	0.000	0.000
268	268	LEU	0	-0.012	-0.013	16.232	-0.020	-0.020	0.000	0.000	0.000	0.000
269	269	LYS	1	0.863	0.936	18.397	0.048	0.048	0.000	0.000	0.000	0.000
270	270	GLU	-1	-0.836	-0.930	21.623	-0.126	-0.126	0.000	0.000	0.000	0.000
271	271	LEU	0	-0.023	0.003	17.935	-0.008	-0.008	0.000	0.000	0.000	0.000
272	272	LEU	0	-0.052	-0.028	21.474	-0.002	-0.002	0.000	0.000	0.000	0.000
273	273	GLN	0	-0.126	-0.053	23.873	0.028	0.028	0.000	0.000	0.000	0.000
274	274	ASN	0	-0.058	-0.033	25.652	0.027	0.027	0.000	0.000	0.000	0.000
275	275	GLY	0	0.015	0.019	25.025	0.000	0.000	0.000	0.000	0.000	0.000
276	276	MET	0	-0.020	-0.013	19.275	0.000	0.000	0.000	0.000	0.000	0.000
277	277	ASN	0	-0.059	-0.025	23.918	-0.003	-0.003	0.000	0.000	0.000	0.000
278	278	GLY	0	0.029	0.021	26.732	0.013	0.013	0.000	0.000	0.000	0.000
279	279	ARG	1	0.798	0.893	18.148	0.642	0.642	0.000	0.000	0.000	0.000
280	280	THR	0	0.029	0.008	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
281	281	ILE	0	-0.013	0.002	14.566	0.009	0.009	0.000	0.000	0.000	0.000
282	282	LEU	0	-0.007	0.009	10.417	-0.039	-0.039	0.000	0.000	0.000	0.000
283	283	GLY	0	-0.042	-0.013	14.888	-0.008	-0.008	0.000	0.000	0.000	0.000
284	284	SER	0	-0.036	-0.028	17.986	0.103	0.103	0.000	0.000	0.000	0.000
285	285	ALA	0	0.021	-0.003	19.738	0.014	0.014	0.000	0.000	0.000	0.000
286	286	LEU	0	-0.031	-0.009	20.146	0.069	0.069	0.000	0.000	0.000	0.000
287	287	LEU	0	0.004	-0.016	17.820	-0.075	-0.075	0.000	0.000	0.000	0.000
288	288	GLU	-1	-0.828	-0.891	14.937	-0.885	-0.885	0.000	0.000	0.000	0.000
289	289	ASP	-1	-0.720	-0.841	15.071	-0.729	-0.729	0.000	0.000	0.000	0.000
290	290	GLU	-1	-0.869	-0.924	15.916	-0.692	-0.692	0.000	0.000	0.000	0.000
291	291	PHE	0	-0.038	-0.013	10.313	-0.095	-0.095	0.000	0.000	0.000	0.000
292	292	THR	0	0.022	-0.005	11.000	0.006	0.006	0.000	0.000	0.000	0.000
293	293	PRO	0	0.044	-0.002	6.984	-0.398	-0.398	0.000	0.000	0.000	0.000
294	294	PHE	0	0.021	0.014	5.881	-0.756	-0.756	0.000	0.000	0.000	0.000
295	295	ASP	-1	-0.714	-0.816	7.253	-2.123	-2.123	0.000	0.000	0.000	0.000
296	296	VAL	0	-0.003	0.010	3.899	-0.482	-0.286	0.000	-0.023	-0.173	0.000
297	297	VAL	0	0.034	0.023	2.107	-4.181	-3.232	5.348	-1.463	-4.834	0.007
298	298	ARG	1	0.843	0.939	3.575	0.847	1.078	0.004	0.206	-0.441	0.000
299	299	GLN	0	-0.013	-0.022	6.553	-0.228	-0.228	0.000	0.000	0.000	0.000
300	300	CYS	0	-0.063	-0.035	2.384	-0.164	0.787	0.910	-0.472	-1.389	0.000
301	301	SER	0	-0.040	-0.033	2.409	-10.085	-5.358	2.719	-2.621	-4.826	-0.022
302	302	GLY	0	-0.028	0.006	3.120	1.727	1.437	0.007	0.647	-0.365	-0.001
303	303	VAL	0	-0.033	-0.015	6.160	0.521	0.521	0.000	0.000	0.000	0.000
304	304	THR	0	-0.027	-0.009	7.989	0.280	0.280	0.000	0.000	0.000	0.000
305	305	PHE	0	-0.051	-0.028	11.582	0.023	0.023	0.000	0.000	0.000	0.000
306	306	GLN	-1	-0.818	-0.882	14.886	-0.640	-0.640	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(:401:RT2 )