FMO DATABASE

FMODB ID: 2KY1R

Calculation Name: 7ME0-C-EM89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ME0

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-07

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

DOI:

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	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5263991.551647
FMO2-HF: Nuclear repulsion	5127910.556522
FMO2-HF: Total energy	-136080.995125
FMO2-MP2: Total energy	-136479.127922

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(C:-1:ALA )

Summations of interaction energy for fragment #1(C:-1:ALA )

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.
-1.651	-0.334	-0.018	-0.523	-0.775	0.001

Interaction energy analysis for fragmet #1(C:-1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.025

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	C	1	SER	0	0.050	0.022	3.800	-0.208	1.095	-0.017	-0.520	-0.765	0.001
4	C	2	LEU	0	0.047	0.025	6.022	0.193	0.193	0.000	0.000	0.000	0.000
5	C	3	GLU	-1	-0.838	-0.935	8.839	-1.063	-1.063	0.000	0.000	0.000	0.000
6	C	4	ASN	0	-0.030	-0.022	6.087	0.181	0.181	0.000	0.000	0.000	0.000
7	C	5	VAL	0	-0.012	-0.006	8.172	0.342	0.342	0.000	0.000	0.000	0.000
8	C	6	ALA	0	0.021	0.010	10.106	0.194	0.194	0.000	0.000	0.000	0.000
9	C	7	PHE	0	0.014	0.024	10.553	0.122	0.122	0.000	0.000	0.000	0.000
10	C	8	ASN	0	-0.028	-0.017	8.388	0.357	0.357	0.000	0.000	0.000	0.000
11	C	9	VAL	0	-0.006	0.002	12.244	0.108	0.108	0.000	0.000	0.000	0.000
12	C	10	VAL	0	-0.002	0.004	15.317	0.066	0.066	0.000	0.000	0.000	0.000
13	C	11	ASN	0	-0.072	-0.042	14.526	0.091	0.091	0.000	0.000	0.000	0.000
14	C	12	LYS	1	0.808	0.889	14.219	0.220	0.220	0.000	0.000	0.000	0.000
15	C	13	GLY	0	0.008	0.026	17.120	0.044	0.044	0.000	0.000	0.000	0.000
16	C	14	HIS	1	0.768	0.864	15.487	0.145	0.145	0.000	0.000	0.000	0.000
17	C	15	PHE	0	0.028	0.002	6.299	0.044	0.044	0.000	0.000	0.000	0.000
18	C	16	ASP	-1	-0.799	-0.896	11.287	0.004	0.004	0.000	0.000	0.000	0.000
19	C	17	GLY	0	-0.030	0.010	7.370	0.140	0.140	0.000	0.000	0.000	0.000
20	C	18	GLN	0	-0.058	-0.030	8.193	0.127	0.127	0.000	0.000	0.000	0.000
21	C	19	GLN	0	0.026	0.011	4.273	-0.036	-0.022	-0.001	-0.003	-0.010	0.000
22	C	20	GLY	0	0.047	0.022	7.800	0.304	0.304	0.000	0.000	0.000	0.000
23	C	21	GLU	-1	-0.916	-0.963	6.783	-2.320	-2.320	0.000	0.000	0.000	0.000
24	C	22	VAL	0	0.001	0.005	10.639	0.155	0.155	0.000	0.000	0.000	0.000
25	C	23	PRO	0	-0.011	-0.012	13.352	-0.056	-0.056	0.000	0.000	0.000	0.000
26	C	24	VAL	0	0.003	0.006	13.498	0.026	0.026	0.000	0.000	0.000	0.000
27	C	25	SER	0	-0.026	-0.007	16.234	0.006	0.006	0.000	0.000	0.000	0.000
28	C	26	ILE	0	-0.009	-0.004	15.514	0.001	0.001	0.000	0.000	0.000	0.000
29	C	27	ILE	0	-0.005	-0.004	19.680	0.016	0.016	0.000	0.000	0.000	0.000
30	C	28	ASN	0	-0.020	-0.017	23.399	0.002	0.002	0.000	0.000	0.000	0.000
31	C	29	ASN	0	0.048	0.027	22.496	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	30	THR	0	0.049	0.044	22.588	0.008	0.008	0.000	0.000	0.000	0.000
33	C	31	VAL	0	-0.052	-0.018	16.584	-0.018	-0.018	0.000	0.000	0.000	0.000
34	C	32	TYR	0	0.015	0.004	19.665	0.015	0.015	0.000	0.000	0.000	0.000
35	C	33	THR	0	-0.014	-0.014	17.076	-0.051	-0.051	0.000	0.000	0.000	0.000
36	C	34	LYS	1	0.871	0.957	19.037	0.328	0.328	0.000	0.000	0.000	0.000
37	C	35	VAL	0	0.016	0.003	20.331	-0.029	-0.029	0.000	0.000	0.000	0.000
38	C	36	ASP	-1	-0.890	-0.949	22.828	-0.207	-0.207	0.000	0.000	0.000	0.000
39	C	37	GLY	0	-0.061	-0.033	24.078	0.017	0.017	0.000	0.000	0.000	0.000
40	C	38	VAL	0	-0.014	-0.007	25.619	0.011	0.011	0.000	0.000	0.000	0.000
41	C	39	ASP	-1	-0.893	-0.961	22.513	-0.283	-0.283	0.000	0.000	0.000	0.000
42	C	40	VAL	0	-0.016	-0.007	22.980	0.023	0.023	0.000	0.000	0.000	0.000
43	C	41	GLU	-1	-0.867	-0.946	22.276	-0.196	-0.196	0.000	0.000	0.000	0.000
44	C	42	LEU	0	-0.064	-0.039	17.144	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	43	PHE	0	-0.005	-0.020	19.555	0.008	0.008	0.000	0.000	0.000	0.000
46	C	44	GLU	-1	-0.774	-0.862	21.499	-0.124	-0.124	0.000	0.000	0.000	0.000
47	C	45	ASN	0	-0.073	-0.045	21.519	0.017	0.017	0.000	0.000	0.000	0.000
48	C	46	LYS	1	0.863	0.932	23.336	0.110	0.110	0.000	0.000	0.000	0.000
49	C	47	THR	0	-0.055	-0.023	22.124	0.017	0.017	0.000	0.000	0.000	0.000
50	C	48	THR	0	-0.006	-0.013	24.698	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	49	LEU	0	-0.018	0.000	18.632	0.004	0.004	0.000	0.000	0.000	0.000
52	C	50	PRO	0	0.038	0.012	17.605	-0.011	-0.011	0.000	0.000	0.000	0.000
53	C	51	VAL	0	0.055	0.036	18.303	-0.011	-0.011	0.000	0.000	0.000	0.000
54	C	52	ASN	0	0.024	0.003	12.549	0.037	0.037	0.000	0.000	0.000	0.000
55	C	53	VAL	0	0.011	0.006	14.087	-0.043	-0.043	0.000	0.000	0.000	0.000
56	C	54	ALA	0	0.018	0.012	15.167	0.013	0.013	0.000	0.000	0.000	0.000
57	C	55	PHE	0	0.024	0.017	13.911	0.004	0.004	0.000	0.000	0.000	0.000
58	C	56	GLU	-1	-0.801	-0.884	9.358	-0.294	-0.294	0.000	0.000	0.000	0.000
59	C	57	LEU	0	-0.018	-0.023	13.186	0.049	0.049	0.000	0.000	0.000	0.000
60	C	58	TRP	0	0.070	0.035	15.432	0.021	0.021	0.000	0.000	0.000	0.000
61	C	59	ALA	0	-0.023	-0.004	13.407	0.023	0.023	0.000	0.000	0.000	0.000
62	C	60	LYS	1	0.754	0.854	7.916	0.109	0.109	0.000	0.000	0.000	0.000
63	C	61	ARG	1	0.834	0.944	14.363	0.195	0.195	0.000	0.000	0.000	0.000
64	C	62	ASN	0	-0.024	-0.022	17.769	-0.008	-0.008	0.000	0.000	0.000	0.000
65	C	63	ILE	0	0.019	0.015	18.762	-0.013	-0.013	0.000	0.000	0.000	0.000
66	C	64	LYS	1	0.836	0.923	21.025	-0.128	-0.128	0.000	0.000	0.000	0.000
67	C	65	PRO	0	0.017	0.007	23.521	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	66	VAL	0	-0.001	0.011	23.677	0.018	0.018	0.000	0.000	0.000	0.000
69	C	67	PRO	0	0.011	0.007	27.000	-0.009	-0.009	0.000	0.000	0.000	0.000
70	C	68	GLU	-1	-0.744	-0.822	28.724	0.008	0.008	0.000	0.000	0.000	0.000
71	C	69	VAL	0	0.033	0.004	27.124	0.007	0.007	0.000	0.000	0.000	0.000
72	C	70	LYS	1	0.882	0.939	29.740	-0.008	-0.008	0.000	0.000	0.000	0.000
73	C	71	ILE	0	-0.011	0.002	32.397	0.003	0.003	0.000	0.000	0.000	0.000
74	C	72	LEU	0	-0.019	-0.015	26.376	0.006	0.006	0.000	0.000	0.000	0.000
75	C	73	ASN	0	0.015	0.004	30.066	0.010	0.010	0.000	0.000	0.000	0.000
76	C	74	ASN	0	-0.057	-0.023	31.973	0.002	0.002	0.000	0.000	0.000	0.000
77	C	75	LEU	0	-0.043	-0.013	32.255	0.003	0.003	0.000	0.000	0.000	0.000
78	C	76	GLY	0	-0.011	0.007	32.087	0.007	0.007	0.000	0.000	0.000	0.000
79	C	77	VAL	0	-0.052	-0.029	25.859	0.008	0.008	0.000	0.000	0.000	0.000
80	C	78	ASP	-1	-0.818	-0.894	25.960	0.086	0.086	0.000	0.000	0.000	0.000
81	C	79	ILE	0	-0.051	-0.027	19.258	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	80	ALA	0	0.025	0.021	20.283	0.000	0.000	0.000	0.000	0.000	0.000
83	C	81	ALA	0	-0.011	-0.002	18.908	0.025	0.025	0.000	0.000	0.000	0.000
84	C	82	ASN	0	-0.068	-0.030	14.264	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	83	THR	0	0.016	0.002	15.817	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	84	VAL	0	0.060	0.039	15.541	0.004	0.004	0.000	0.000	0.000	0.000
87	C	85	ILE	0	-0.006	0.003	18.280	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	86	TRP	0	0.020	0.004	19.198	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	87	ASP	-1	-0.802	-0.897	22.874	0.000	0.000	0.000	0.000	0.000	0.000
90	C	88	TYR	0	0.034	0.001	23.223	-0.014	-0.014	0.000	0.000	0.000	0.000
91	C	89	LYS	1	0.854	0.932	27.989	0.002	0.002	0.000	0.000	0.000	0.000
92	C	90	ARG	1	0.838	0.898	25.368	0.003	0.003	0.000	0.000	0.000	0.000
93	C	91	ASP	-1	-0.894	-0.934	25.635	-0.092	-0.092	0.000	0.000	0.000	0.000
94	C	92	ALA	0	0.011	-0.009	23.346	-0.012	-0.012	0.000	0.000	0.000	0.000
95	C	93	PRO	0	-0.003	0.012	19.908	0.007	0.007	0.000	0.000	0.000	0.000
96	C	94	ALA	0	-0.022	-0.022	22.064	0.000	0.000	0.000	0.000	0.000	0.000
97	C	95	HIS	0	-0.014	0.005	21.728	0.009	0.009	0.000	0.000	0.000	0.000
98	C	96	ILE	0	0.008	0.005	21.365	-0.006	-0.006	0.000	0.000	0.000	0.000
99	C	97	SER	0	0.023	0.012	18.841	-0.008	-0.008	0.000	0.000	0.000	0.000
100	C	98	THR	0	0.005	-0.025	14.292	-0.025	-0.025	0.000	0.000	0.000	0.000
101	C	99	ILE	0	0.019	0.002	15.734	0.020	0.020	0.000	0.000	0.000	0.000
102	C	100	GLY	0	-0.033	-0.025	11.675	0.013	0.013	0.000	0.000	0.000	0.000
103	C	101	VAL	0	-0.074	-0.035	11.216	0.075	0.075	0.000	0.000	0.000	0.000
104	C	102	CYS	0	-0.027	-0.003	9.724	-0.005	-0.005	0.000	0.000	0.000	0.000
105	C	103	SER	0	-0.005	0.003	8.212	0.028	0.028	0.000	0.000	0.000	0.000
106	C	104	MET	0	-0.006	-0.020	10.109	0.008	0.008	0.000	0.000	0.000	0.000
107	C	105	THR	0	0.007	-0.006	13.143	-0.020	-0.020	0.000	0.000	0.000	0.000
108	C	106	ASP	-1	-0.819	-0.856	11.492	0.496	0.496	0.000	0.000	0.000	0.000
109	C	107	ILE	0	0.033	0.021	14.546	-0.010	-0.010	0.000	0.000	0.000	0.000
110	C	108	ALA	0	-0.009	-0.004	15.918	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	109	LYS	1	0.825	0.894	9.011	-0.851	-0.851	0.000	0.000	0.000	0.000
112	C	110	LYS	1	0.861	0.910	13.735	-0.496	-0.496	0.000	0.000	0.000	0.000
113	C	111	PRO	0	0.059	0.011	16.686	-0.028	-0.028	0.000	0.000	0.000	0.000
114	C	112	THR	0	-0.022	-0.005	20.097	-0.018	-0.018	0.000	0.000	0.000	0.000
115	C	113	GLU	-1	-0.821	-0.893	16.343	0.442	0.442	0.000	0.000	0.000	0.000
116	C	114	THR	0	0.035	-0.005	21.151	-0.012	-0.012	0.000	0.000	0.000	0.000
117	C	115	ILE	0	0.000	0.005	20.029	-0.018	-0.018	0.000	0.000	0.000	0.000
118	C	116	CYS	0	0.010	0.004	20.370	-0.011	-0.011	0.000	0.000	0.000	0.000
119	C	117	ALA	0	-0.020	0.017	23.295	-0.011	-0.011	0.000	0.000	0.000	0.000
120	C	118	PRO	0	-0.033	-0.037	26.420	-0.009	-0.009	0.000	0.000	0.000	0.000
121	C	119	LEU	0	-0.009	0.014	23.361	-0.009	-0.009	0.000	0.000	0.000	0.000
122	C	120	THR	0	-0.013	-0.006	27.142	0.009	0.009	0.000	0.000	0.000	0.000
123	C	121	VAL	0	-0.029	-0.013	22.191	0.000	0.000	0.000	0.000	0.000	0.000
124	C	122	PHE	0	0.012	0.001	23.056	-0.008	-0.008	0.000	0.000	0.000	0.000
125	C	123	PHE	0	0.013	-0.016	22.368	0.023	0.023	0.000	0.000	0.000	0.000
126	C	124	ASP	-1	-0.702	-0.841	22.499	0.104	0.104	0.000	0.000	0.000	0.000
127	C	125	GLY	0	-0.013	-0.028	23.813	0.018	0.018	0.000	0.000	0.000	0.000
128	C	126	ARG	1	0.720	0.831	24.404	-0.085	-0.085	0.000	0.000	0.000	0.000
129	C	127	VAL	0	-0.066	-0.023	18.720	0.002	0.002	0.000	0.000	0.000	0.000
130	C	128	ASP	-1	-0.873	-0.942	20.581	0.242	0.242	0.000	0.000	0.000	0.000
131	C	129	GLY	0	0.027	0.015	20.698	0.032	0.032	0.000	0.000	0.000	0.000
132	C	130	GLN	0	-0.006	-0.007	19.050	-0.023	-0.023	0.000	0.000	0.000	0.000
133	C	131	VAL	0	0.029	0.016	23.488	-0.011	-0.011	0.000	0.000	0.000	0.000
134	C	132	ASP	-1	-0.830	-0.915	26.244	0.160	0.160	0.000	0.000	0.000	0.000
135	C	133	LEU	0	-0.029	-0.001	20.125	0.000	0.000	0.000	0.000	0.000	0.000
136	C	134	PHE	0	0.015	0.014	24.676	-0.007	-0.007	0.000	0.000	0.000	0.000
137	C	135	ARG	1	0.812	0.891	27.367	-0.143	-0.143	0.000	0.000	0.000	0.000
138	C	136	ASN	0	-0.076	-0.058	26.611	-0.014	-0.014	0.000	0.000	0.000	0.000
139	C	137	ALA	0	-0.012	0.027	26.027	0.000	0.000	0.000	0.000	0.000	0.000
140	C	138	ARG	1	0.849	0.919	27.764	-0.122	-0.122	0.000	0.000	0.000	0.000
141	C	139	ASN	0	0.039	0.031	28.880	-0.018	-0.018	0.000	0.000	0.000	0.000
142	C	140	GLY	0	0.042	0.020	27.874	0.013	0.013	0.000	0.000	0.000	0.000
143	C	141	VAL	0	-0.008	-0.012	27.885	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	142	LEU	0	-0.054	-0.020	27.250	0.012	0.012	0.000	0.000	0.000	0.000
145	C	143	ILE	0	0.031	0.030	26.917	-0.011	-0.011	0.000	0.000	0.000	0.000
146	C	144	THR	0	-0.009	-0.012	28.448	0.013	0.013	0.000	0.000	0.000	0.000
147	C	145	GLU	-1	-0.819	-0.929	28.913	0.062	0.062	0.000	0.000	0.000	0.000
148	C	146	GLY	0	-0.011	0.000	31.896	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	147	SER	0	0.017	0.027	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	148	VAL	0	0.007	0.006	31.466	0.005	0.005	0.000	0.000	0.000	0.000
151	C	149	LYS	1	0.965	0.977	34.153	-0.118	-0.118	0.000	0.000	0.000	0.000
152	C	150	GLY	0	0.006	-0.013	36.412	0.006	0.006	0.000	0.000	0.000	0.000
153	C	151	LEU	0	-0.020	0.004	33.762	0.001	0.001	0.000	0.000	0.000	0.000
154	C	152	GLN	0	0.033	0.015	37.946	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	153	PRO	0	-0.039	-0.011	37.292	0.002	0.002	0.000	0.000	0.000	0.000
156	C	154	SER	0	0.038	0.039	37.390	-0.004	-0.004	0.000	0.000	0.000	0.000
157	C	155	VAL	0	0.014	0.007	37.374	0.003	0.003	0.000	0.000	0.000	0.000
158	C	156	GLY	0	0.048	0.022	36.239	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	157	PRO	0	0.006	0.013	35.369	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	158	LYS	1	0.945	0.980	36.720	-0.021	-0.021	0.000	0.000	0.000	0.000
161	C	159	GLN	0	-0.011	0.004	35.544	0.002	0.002	0.000	0.000	0.000	0.000
162	C	160	ALA	0	-0.013	-0.004	30.260	0.005	0.005	0.000	0.000	0.000	0.000
163	C	161	SER	0	0.001	-0.002	28.395	-0.009	-0.009	0.000	0.000	0.000	0.000
164	C	162	LEU	0	0.013	-0.004	25.507	0.009	0.009	0.000	0.000	0.000	0.000
165	C	163	ASN	0	-0.024	-0.024	23.084	-0.011	-0.011	0.000	0.000	0.000	0.000
166	C	164	GLY	0	0.045	0.020	25.451	-0.010	-0.010	0.000	0.000	0.000	0.000
167	C	165	VAL	0	-0.013	0.010	28.065	0.000	0.000	0.000	0.000	0.000	0.000
168	C	166	THR	0	-0.060	-0.053	30.945	0.004	0.004	0.000	0.000	0.000	0.000
169	C	167	LEU	0	-0.012	0.000	31.114	-0.003	-0.003	0.000	0.000	0.000	0.000
170	C	168	ILE	0	-0.001	-0.014	34.273	0.005	0.005	0.000	0.000	0.000	0.000
171	C	169	GLY	0	-0.034	-0.017	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
172	C	170	GLU	-1	-0.929	-0.958	34.676	0.003	0.003	0.000	0.000	0.000	0.000
173	C	171	ALA	0	-0.031	-0.024	32.632	0.003	0.003	0.000	0.000	0.000	0.000
174	C	172	VAL	0	-0.028	-0.016	28.142	0.004	0.004	0.000	0.000	0.000	0.000
175	C	173	LYS	1	0.937	0.976	30.977	-0.055	-0.055	0.000	0.000	0.000	0.000
176	C	174	THR	0	0.015	-0.001	30.745	0.003	0.003	0.000	0.000	0.000	0.000
177	C	175	GLN	0	-0.036	-0.004	32.653	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	176	PHE	0	-0.061	-0.036	29.024	0.005	0.005	0.000	0.000	0.000	0.000
179	C	177	ASN	0	-0.030	-0.025	33.397	-0.008	-0.008	0.000	0.000	0.000	0.000
180	C	178	TYR	0	0.038	0.000	31.906	0.008	0.008	0.000	0.000	0.000	0.000
181	C	179	TYR	0	0.003	-0.005	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	180	LYS	1	0.932	0.953	32.252	-0.069	-0.069	0.000	0.000	0.000	0.000
183	C	181	LYS	1	0.802	0.935	30.606	-0.136	-0.136	0.000	0.000	0.000	0.000
184	C	182	VAL	0	0.048	0.020	32.680	0.005	0.005	0.000	0.000	0.000	0.000
185	C	183	ASP	-1	-0.824	-0.913	33.600	0.093	0.093	0.000	0.000	0.000	0.000
186	C	184	GLY	0	-0.054	-0.029	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	185	VAL	0	-0.052	-0.013	34.348	0.002	0.002	0.000	0.000	0.000	0.000
188	C	186	VAL	0	-0.031	-0.030	34.638	0.001	0.001	0.000	0.000	0.000	0.000
189	C	187	GLN	0	-0.013	-0.019	36.859	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	188	GLN	0	-0.029	-0.012	38.831	0.003	0.003	0.000	0.000	0.000	0.000
191	C	189	LEU	0	-0.048	-0.025	36.179	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	190	PRO	0	0.003	0.004	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	191	GLU	-1	-0.886	-0.944	42.587	0.037	0.037	0.000	0.000	0.000	0.000
194	C	192	THR	0	-0.051	-0.039	40.677	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	193	TYR	0	-0.002	-0.008	44.194	0.000	0.000	0.000	0.000	0.000	0.000
196	C	194	PHE	0	0.007	0.003	38.363	0.002	0.002	0.000	0.000	0.000	0.000
197	C	195	THR	0	-0.045	-0.044	39.903	-0.003	-0.003	0.000	0.000	0.000	0.000
198	C	196	GLN	0	-0.029	-0.003	40.167	0.001	0.001	0.000	0.000	0.000	0.000
199	C	197	SER	0	-0.069	-0.069	36.398	0.000	0.000	0.000	0.000	0.000	0.000
200	C	198	ARG	1	0.743	0.859	38.079	-0.005	-0.005	0.000	0.000	0.000	0.000
201	C	199	ASN	0	-0.020	-0.017	36.991	0.002	0.002	0.000	0.000	0.000	0.000
202	C	200	LEU	0	0.000	-0.001	40.923	0.001	0.001	0.000	0.000	0.000	0.000
203	C	201	GLN	0	-0.002	0.002	40.397	0.002	0.002	0.000	0.000	0.000	0.000
204	C	202	GLU	-1	-0.874	-0.939	39.958	-0.025	-0.025	0.000	0.000	0.000	0.000
205	C	203	PHE	0	0.002	0.009	43.024	0.002	0.002	0.000	0.000	0.000	0.000
206	C	204	LYS	1	0.912	0.950	43.077	0.015	0.015	0.000	0.000	0.000	0.000
207	C	205	PRO	0	-0.026	-0.001	45.731	0.002	0.002	0.000	0.000	0.000	0.000
208	C	206	ARG	1	0.849	0.901	39.596	-0.005	-0.005	0.000	0.000	0.000	0.000
209	C	207	SER	0	-0.026	-0.043	47.156	0.001	0.001	0.000	0.000	0.000	0.000
210	C	208	GLN	0	0.022	-0.006	50.660	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	209	MET	0	0.013	0.033	54.016	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	210	GLU	-1	-0.719	-0.850	48.416	0.003	0.003	0.000	0.000	0.000	0.000
213	C	211	ILE	0	-0.009	-0.007	51.542	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	212	ASP	-1	-0.732	-0.822	53.880	0.001	0.001	0.000	0.000	0.000	0.000
215	C	213	PHE	0	-0.008	0.007	53.859	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	214	LEU	0	-0.045	-0.033	50.202	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	215	GLU	-1	-1.004	-1.004	54.876	-0.004	-0.004	0.000	0.000	0.000	0.000
218	C	216	LEU	0	-0.036	-0.007	57.829	0.000	0.000	0.000	0.000	0.000	0.000
219	C	217	ALA	0	0.002	0.002	60.116	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	218	MET	0	-0.011	-0.010	61.078	0.001	0.001	0.000	0.000	0.000	0.000
221	C	219	ASP	-1	-0.892	-0.948	62.722	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	220	GLU	-1	-0.833	-0.914	64.066	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	221	PHE	0	-0.011	-0.008	57.020	0.001	0.001	0.000	0.000	0.000	0.000
224	C	222	ILE	0	-0.057	-0.035	61.538	0.001	0.001	0.000	0.000	0.000	0.000
225	C	223	GLU	-1	-0.813	-0.918	63.656	0.004	0.004	0.000	0.000	0.000	0.000
226	C	224	ARG	1	0.845	0.936	60.840	0.000	0.000	0.000	0.000	0.000	0.000
227	C	225	TYR	0	-0.087	-0.081	58.623	0.001	0.001	0.000	0.000	0.000	0.000
228	C	226	LYS	1	0.827	0.924	62.385	-0.003	-0.003	0.000	0.000	0.000	0.000
229	C	227	LEU	0	-0.070	-0.035	59.356	0.001	0.001	0.000	0.000	0.000	0.000
230	C	228	GLU	-1	-0.836	-0.933	63.025	0.003	0.003	0.000	0.000	0.000	0.000
231	C	229	GLY	0	-0.029	-0.010	65.675	0.000	0.000	0.000	0.000	0.000	0.000
232	C	230	TYR	0	-0.013	-0.030	60.314	0.000	0.000	0.000	0.000	0.000	0.000
233	C	231	ALA	0	0.048	0.034	60.267	0.000	0.000	0.000	0.000	0.000	0.000
234	C	232	PHE	0	0.057	0.021	55.844	0.000	0.000	0.000	0.000	0.000	0.000
235	C	233	GLU	-1	-0.841	-0.935	58.827	0.001	0.001	0.000	0.000	0.000	0.000
236	C	234	HIS	0	-0.025	-0.002	59.427	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	235	ILE	0	-0.030	-0.025	54.725	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	236	VAL	0	-0.067	-0.037	53.518	0.000	0.000	0.000	0.000	0.000	0.000
239	C	237	TYR	0	0.025	-0.002	54.669	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	238	GLY	0	-0.006	0.024	56.437	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	239	ASP	-1	-0.815	-0.878	57.194	-0.004	-0.004	0.000	0.000	0.000	0.000
242	C	240	PHE	0	0.021	-0.003	55.032	0.000	0.000	0.000	0.000	0.000	0.000
243	C	241	SER	0	-0.059	-0.057	60.217	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	242	HIS	1	0.834	0.912	62.112	0.004	0.004	0.000	0.000	0.000	0.000
245	C	243	SER	0	0.049	0.031	60.766	0.000	0.000	0.000	0.000	0.000	0.000
246	C	244	GLN	0	0.004	0.005	55.410	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	245	LEU	0	0.001	0.004	53.480	0.001	0.001	0.000	0.000	0.000	0.000
248	C	246	GLY	0	-0.002	-0.009	56.622	0.001	0.001	0.000	0.000	0.000	0.000
249	C	247	GLY	0	0.014	-0.005	55.731	0.000	0.000	0.000	0.000	0.000	0.000
250	C	248	LEU	0	-0.015	-0.011	51.824	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	249	HIS	0	-0.004	-0.013	50.160	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	250	LEU	0	0.007	0.005	48.900	0.001	0.001	0.000	0.000	0.000	0.000
253	C	251	LEU	0	0.005	0.005	43.217	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	252	ILE	0	0.014	0.009	47.439	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	253	GLY	0	0.034	0.024	49.670	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	254	LEU	0	-0.012	-0.002	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	255	ALA	0	0.041	0.009	47.803	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	256	LYS	1	0.781	0.896	49.529	0.004	0.004	0.000	0.000	0.000	0.000
259	C	257	ARG	1	0.887	0.936	53.001	0.010	0.010	0.000	0.000	0.000	0.000
260	C	258	PHE	0	0.015	0.002	46.864	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	259	LYS	1	0.843	0.927	51.307	0.008	0.008	0.000	0.000	0.000	0.000
262	C	260	GLU	-1	-0.960	-0.966	52.926	-0.009	-0.009	0.000	0.000	0.000	0.000
263	C	261	SER	0	-0.045	-0.040	54.798	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	262	PRO	0	-0.020	-0.003	49.793	0.001	0.001	0.000	0.000	0.000	0.000
265	C	263	PHE	0	-0.045	-0.024	48.499	0.000	0.000	0.000	0.000	0.000	0.000
266	C	264	GLU	-1	-0.908	-0.944	46.867	-0.028	-0.028	0.000	0.000	0.000	0.000
267	C	265	LEU	0	-0.048	-0.029	44.263	0.003	0.003	0.000	0.000	0.000	0.000
268	C	266	GLU	-1	-0.890	-0.943	42.958	-0.024	-0.024	0.000	0.000	0.000	0.000
269	C	267	ASP	-1	-0.837	-0.922	38.527	-0.011	-0.011	0.000	0.000	0.000	0.000
270	C	268	PHE	0	0.016	0.007	39.354	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	269	ILE	0	-0.062	-0.025	36.703	0.000	0.000	0.000	0.000	0.000	0.000
272	C	270	PRO	0	0.025	0.021	34.290	0.004	0.004	0.000	0.000	0.000	0.000
273	C	271	MET	0	-0.019	-0.015	32.864	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	272	ASP	-1	-0.793	-0.899	32.219	0.008	0.008	0.000	0.000	0.000	0.000
275	C	273	SER	0	-0.034	-0.040	34.175	0.005	0.005	0.000	0.000	0.000	0.000
276	C	274	THR	0	-0.001	-0.011	37.073	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	275	VAL	0	-0.027	-0.011	39.759	-0.002	-0.002	0.000	0.000	0.000	0.000
278	C	276	LYS	1	0.792	0.908	37.073	0.008	0.008	0.000	0.000	0.000	0.000
279	C	277	ASN	0	0.026	0.006	41.991	0.001	0.001	0.000	0.000	0.000	0.000
280	C	278	TYR	0	0.013	0.009	40.458	-0.001	-0.001	0.000	0.000	0.000	0.000
281	C	279	PHE	0	0.090	0.044	45.281	0.002	0.002	0.000	0.000	0.000	0.000
282	C	280	ILE	0	-0.027	-0.003	47.555	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	281	THR	0	0.000	-0.008	49.800	0.001	0.001	0.000	0.000	0.000	0.000
284	C	282	ASP	-1	-0.757	-0.855	52.147	-0.013	-0.013	0.000	0.000	0.000	0.000
285	C	283	ALA	0	0.023	0.009	53.388	0.000	0.000	0.000	0.000	0.000	0.000
286	C	284	GLN	0	-0.064	-0.018	55.354	0.000	0.000	0.000	0.000	0.000	0.000
287	C	285	THR	0	-0.043	-0.061	58.532	0.000	0.000	0.000	0.000	0.000	0.000
288	C	286	GLY	0	-0.008	0.004	57.747	0.000	0.000	0.000	0.000	0.000	0.000
289	C	287	SER	0	-0.062	-0.026	57.883	0.000	0.000	0.000	0.000	0.000	0.000
290	C	288	SER	0	0.003	-0.007	53.569	-0.001	-0.001	0.000	0.000	0.000	0.000
291	C	289	LYS	1	0.832	0.929	51.946	0.003	0.003	0.000	0.000	0.000	0.000
292	C	290	CYS	0	-0.042	-0.013	50.204	0.000	0.000	0.000	0.000	0.000	0.000
293	C	291	VAL	0	0.015	0.003	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	292	CYS	0	-0.036	0.003	48.248	0.002	0.002	0.000	0.000	0.000	0.000
295	C	293	SER	0	0.029	0.021	46.412	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	294	VAL	0	-0.028	-0.011	45.235	0.000	0.000	0.000	0.000	0.000	0.000
297	C	295	ILE	0	0.018	0.014	43.765	0.001	0.001	0.000	0.000	0.000	0.000
298	C	296	ASP	-1	-0.771	-0.892	42.572	0.001	0.001	0.000	0.000	0.000	0.000
299	C	297	LEU	0	0.018	0.005	43.795	0.002	0.002	0.000	0.000	0.000	0.000
300	C	298	LEU	0	-0.019	0.001	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
301	C	299	LEU	0	-0.008	-0.006	47.736	0.001	0.001	0.000	0.000	0.000	0.000
302	C	300	ASP	-1	-0.774	-0.880	51.230	0.009	0.009	0.000	0.000	0.000	0.000
303	C	301	ASP	-1	-0.840	-0.919	47.068	0.018	0.018	0.000	0.000	0.000	0.000
304	C	302	PHE	0	-0.020	-0.014	50.567	0.001	0.001	0.000	0.000	0.000	0.000
305	C	303	VAL	0	-0.007	-0.007	51.950	0.000	0.000	0.000	0.000	0.000	0.000
306	C	304	GLU	-1	-0.886	-0.919	52.465	0.019	0.019	0.000	0.000	0.000	0.000
307	C	305	ILE	0	-0.010	-0.003	49.200	0.000	0.000	0.000	0.000	0.000	0.000
308	C	306	ILE	0	-0.058	-0.024	53.865	0.000	0.000	0.000	0.000	0.000	0.000
309	C	307	LYS	1	0.906	0.954	56.712	-0.009	-0.009	0.000	0.000	0.000	0.000
310	C	308	SER	0	-0.062	-0.002	55.935	0.000	0.000	0.000	0.000	0.000	0.000
311	C	309	GLN	0	-0.045	-0.033	54.899	0.001	0.001	0.000	0.000	0.000	0.000
312	C	310	ASP	-1	-0.844	-0.916	59.258	0.013	0.013	0.000	0.000	0.000	0.000
313	C	311	LEU	0	0.035	0.004	61.767	0.000	0.000	0.000	0.000	0.000	0.000
314	C	312	SER	0	-0.033	-0.027	64.254	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	313	VAL	0	-0.085	-0.031	62.143	0.000	0.000	0.000	0.000	0.000	0.000
316	C	314	VAL	0	0.029	0.033	64.589	0.000	0.000	0.000	0.000	0.000	0.000
317	C	315	SER	0	0.006	-0.003	60.356	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	316	LYS	1	0.818	0.902	57.501	-0.013	-0.013	0.000	0.000	0.000	0.000
319	C	317	VAL	0	0.001	0.001	52.020	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	318	VAL	0	-0.016	-0.009	52.663	0.001	0.001	0.000	0.000	0.000	0.000
321	C	319	LYS	1	0.879	0.945	47.800	-0.024	-0.024	0.000	0.000	0.000	0.000
322	C	320	VAL	0	0.040	0.020	47.721	0.000	0.000	0.000	0.000	0.000	0.000
323	C	321	THR	0	-0.005	-0.011	43.209	0.000	0.000	0.000	0.000	0.000	0.000
324	C	322	ILE	0	-0.007	-0.011	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
325	C	323	ASP	-1	-0.787	-0.860	37.937	0.023	0.023	0.000	0.000	0.000	0.000
326	C	324	TYR	0	-0.027	-0.031	35.971	0.003	0.003	0.000	0.000	0.000	0.000
327	C	325	THR	0	0.015	0.005	38.946	0.003	0.003	0.000	0.000	0.000	0.000
328	C	326	GLU	-1	-0.848	-0.888	40.887	0.029	0.029	0.000	0.000	0.000	0.000
329	C	327	ILE	0	-0.016	-0.012	42.031	-0.001	-0.001	0.000	0.000	0.000	0.000
330	C	328	SER	0	-0.021	-0.013	45.765	0.000	0.000	0.000	0.000	0.000	0.000
331	C	329	PHE	0	0.054	0.033	47.995	-0.002	-0.002	0.000	0.000	0.000	0.000
332	C	330	MET	0	-0.045	-0.002	51.644	0.001	0.001	0.000	0.000	0.000	0.000
333	C	331	LEU	0	-0.010	-0.007	54.762	-0.001	-0.001	0.000	0.000	0.000	0.000
334	C	332	TRP	0	0.007	-0.005	57.817	0.000	0.000	0.000	0.000	0.000	0.000
335	C	333	CYS	0	-0.018	0.028	61.178	0.000	0.000	0.000	0.000	0.000	0.000
336	C	334	LYS	1	0.879	0.949	64.196	-0.006	-0.006	0.000	0.000	0.000	0.000
337	C	335	ASP	-1	-0.856	-0.928	67.775	0.005	0.005	0.000	0.000	0.000	0.000
338	C	336	GLY	0	-0.005	0.009	68.277	0.000	0.000	0.000	0.000	0.000	0.000
339	C	337	HIS	1	0.837	0.920	66.136	-0.005	-0.005	0.000	0.000	0.000	0.000
340	C	338	VAL	0	0.038	0.004	59.694	0.000	0.000	0.000	0.000	0.000	0.000
341	C	339	GLU	-1	-0.938	-0.988	62.699	0.004	0.004	0.000	0.000	0.000	0.000
342	C	340	THR	0	0.000	-0.025	57.549	-0.001	-0.001	0.000	0.000	0.000	0.000
343	C	341	PHE	0	0.046	0.004	53.506	0.001	0.001	0.000	0.000	0.000	0.000
344	C	342	TYR	0	0.013	0.028	52.032	0.000	0.000	0.000	0.000	0.000	0.000
345	C	343	PRO	0	0.013	0.006	47.569	0.001	0.001	0.000	0.000	0.000	0.000
346	C	344	LYS	1	0.816	0.885	47.478	-0.015	-0.015	0.000	0.000	0.000	0.000
347	C	345	LEU	-1	-0.872	-0.920	45.677	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-1:ALA )