FMO DATABASE

FMODB ID: 9Y362

Calculation Name: 7ME0-F-EM89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ME0

Chain ID: F

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	-5258721.268447
FMO2-HF: Nuclear repulsion	5122640.444276
FMO2-HF: Total energy	-136080.824171
FMO2-MP2: Total energy	-136478.918992

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(F:-1:ALA )

Summations of interaction energy for fragment #1(F:-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.
-2.387	-0.957	-0.017	-0.681	-0.733	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.016

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	F	1	SER	0	0.044	0.019	3.794	-0.457	0.973	-0.017	-0.681	-0.733	0.002
4	F	2	LEU	0	0.043	0.022	6.002	0.143	0.143	0.000	0.000	0.000	0.000
5	F	3	GLU	-1	-0.840	-0.933	9.051	-0.821	-0.821	0.000	0.000	0.000	0.000
6	F	4	ASN	0	-0.027	-0.018	6.168	0.139	0.139	0.000	0.000	0.000	0.000
7	F	5	VAL	0	-0.023	-0.009	8.113	0.246	0.246	0.000	0.000	0.000	0.000
8	F	6	ALA	0	0.026	0.010	10.270	0.131	0.131	0.000	0.000	0.000	0.000
9	F	7	PHE	0	0.016	0.024	10.690	0.098	0.098	0.000	0.000	0.000	0.000
10	F	8	ASN	0	-0.023	-0.015	8.650	0.239	0.239	0.000	0.000	0.000	0.000
11	F	9	VAL	0	-0.007	0.000	12.456	0.082	0.082	0.000	0.000	0.000	0.000
12	F	10	VAL	0	0.001	0.006	15.494	0.049	0.049	0.000	0.000	0.000	0.000
13	F	11	ASN	0	-0.073	-0.038	14.917	0.068	0.068	0.000	0.000	0.000	0.000
14	F	12	LYS	1	0.870	0.933	13.951	0.280	0.280	0.000	0.000	0.000	0.000
15	F	13	GLY	0	0.017	0.033	17.168	0.032	0.032	0.000	0.000	0.000	0.000
16	F	14	HIS	1	0.762	0.865	15.034	0.196	0.196	0.000	0.000	0.000	0.000
17	F	15	PHE	0	0.029	-0.007	6.019	0.035	0.035	0.000	0.000	0.000	0.000
18	F	16	ASP	-1	-0.874	-0.942	11.205	-0.129	-0.129	0.000	0.000	0.000	0.000
19	F	17	GLY	0	0.013	0.027	7.240	0.057	0.057	0.000	0.000	0.000	0.000
20	F	18	GLN	0	-0.079	-0.051	8.128	-0.004	-0.004	0.000	0.000	0.000	0.000
21	F	19	GLN	0	-0.011	-0.003	5.140	-0.489	-0.489	0.000	0.000	0.000	0.000
22	F	20	GLY	0	0.048	0.023	7.855	0.228	0.228	0.000	0.000	0.000	0.000
23	F	21	GLU	-1	-0.913	-0.960	6.794	-1.844	-1.844	0.000	0.000	0.000	0.000
24	F	22	VAL	0	-0.010	-0.008	10.493	0.129	0.129	0.000	0.000	0.000	0.000
25	F	23	PRO	0	-0.001	-0.002	13.464	-0.037	-0.037	0.000	0.000	0.000	0.000
26	F	24	VAL	0	0.009	0.009	13.732	0.029	0.029	0.000	0.000	0.000	0.000
27	F	25	SER	0	-0.014	-0.004	16.333	0.004	0.004	0.000	0.000	0.000	0.000
28	F	26	ILE	0	0.006	0.001	15.491	0.004	0.004	0.000	0.000	0.000	0.000
29	F	27	ILE	0	-0.002	-0.001	19.640	0.012	0.012	0.000	0.000	0.000	0.000
30	F	28	ASN	0	0.000	-0.006	23.352	0.003	0.003	0.000	0.000	0.000	0.000
31	F	29	ASN	0	0.041	0.021	22.417	0.002	0.002	0.000	0.000	0.000	0.000
32	F	30	THR	0	0.030	0.035	22.568	0.006	0.006	0.000	0.000	0.000	0.000
33	F	31	VAL	0	-0.049	-0.020	16.513	-0.009	-0.009	0.000	0.000	0.000	0.000
34	F	32	TYR	0	0.023	0.010	19.631	0.006	0.006	0.000	0.000	0.000	0.000
35	F	33	THR	0	-0.006	-0.013	17.192	-0.039	-0.039	0.000	0.000	0.000	0.000
36	F	34	LYS	1	0.808	0.908	19.208	0.219	0.219	0.000	0.000	0.000	0.000
37	F	35	VAL	0	0.000	-0.002	20.445	-0.026	-0.026	0.000	0.000	0.000	0.000
38	F	36	ASP	-1	-0.877	-0.945	22.841	-0.169	-0.169	0.000	0.000	0.000	0.000
39	F	37	GLY	0	-0.043	-0.022	24.210	0.013	0.013	0.000	0.000	0.000	0.000
40	F	38	VAL	0	-0.018	-0.013	25.392	0.012	0.012	0.000	0.000	0.000	0.000
41	F	39	ASP	-1	-0.880	-0.929	23.214	-0.196	-0.196	0.000	0.000	0.000	0.000
42	F	40	VAL	0	-0.011	-0.006	22.880	0.018	0.018	0.000	0.000	0.000	0.000
43	F	41	GLU	-1	-0.897	-0.962	22.240	-0.120	-0.120	0.000	0.000	0.000	0.000
44	F	42	LEU	0	-0.066	-0.038	17.230	-0.006	-0.006	0.000	0.000	0.000	0.000
45	F	43	PHE	0	-0.008	-0.019	19.390	0.008	0.008	0.000	0.000	0.000	0.000
46	F	44	GLU	-1	-0.777	-0.870	21.347	-0.051	-0.051	0.000	0.000	0.000	0.000
47	F	45	ASN	0	-0.071	-0.037	21.413	0.012	0.012	0.000	0.000	0.000	0.000
48	F	46	LYS	1	0.887	0.941	23.289	0.045	0.045	0.000	0.000	0.000	0.000
49	F	47	THR	0	-0.051	-0.024	22.112	0.016	0.016	0.000	0.000	0.000	0.000
50	F	48	THR	0	0.000	-0.009	24.807	-0.005	-0.005	0.000	0.000	0.000	0.000
51	F	49	LEU	0	-0.034	-0.007	18.743	0.011	0.011	0.000	0.000	0.000	0.000
52	F	50	PRO	0	0.038	0.013	17.530	-0.019	-0.019	0.000	0.000	0.000	0.000
53	F	51	VAL	0	0.059	0.039	18.253	0.002	0.002	0.000	0.000	0.000	0.000
54	F	52	ASN	0	0.020	0.002	12.523	0.000	0.000	0.000	0.000	0.000	0.000
55	F	53	VAL	0	0.010	0.003	14.141	-0.016	-0.016	0.000	0.000	0.000	0.000
56	F	54	ALA	0	0.011	0.009	15.223	0.007	0.007	0.000	0.000	0.000	0.000
57	F	55	PHE	0	0.035	0.019	13.718	-0.009	-0.009	0.000	0.000	0.000	0.000
58	F	56	GLU	-1	-0.796	-0.879	8.887	0.264	0.264	0.000	0.000	0.000	0.000
59	F	57	LEU	0	-0.015	-0.022	13.157	0.007	0.007	0.000	0.000	0.000	0.000
60	F	58	TRP	0	0.051	0.030	15.166	-0.012	-0.012	0.000	0.000	0.000	0.000
61	F	59	ALA	0	-0.027	-0.007	13.171	-0.006	-0.006	0.000	0.000	0.000	0.000
62	F	60	LYS	1	0.778	0.866	7.259	-0.244	-0.244	0.000	0.000	0.000	0.000
63	F	61	ARG	1	0.842	0.950	13.916	0.128	0.128	0.000	0.000	0.000	0.000
64	F	62	ASN	0	-0.003	-0.007	17.277	-0.031	-0.031	0.000	0.000	0.000	0.000
65	F	63	ILE	0	0.001	0.004	18.342	-0.007	-0.007	0.000	0.000	0.000	0.000
66	F	64	LYS	1	0.891	0.951	19.710	0.019	0.019	0.000	0.000	0.000	0.000
67	F	65	PRO	0	0.031	0.008	22.889	0.003	0.003	0.000	0.000	0.000	0.000
68	F	66	VAL	0	0.015	0.023	22.922	0.009	0.009	0.000	0.000	0.000	0.000
69	F	67	PRO	0	0.020	0.011	26.265	-0.006	-0.006	0.000	0.000	0.000	0.000
70	F	68	GLU	-1	-0.782	-0.850	27.901	0.016	0.016	0.000	0.000	0.000	0.000
71	F	69	VAL	0	0.056	0.017	26.726	0.005	0.005	0.000	0.000	0.000	0.000
72	F	70	LYS	1	0.905	0.959	29.243	-0.014	-0.014	0.000	0.000	0.000	0.000
73	F	71	ILE	0	-0.016	0.000	31.582	0.003	0.003	0.000	0.000	0.000	0.000
74	F	72	LEU	0	-0.010	-0.009	25.648	0.004	0.004	0.000	0.000	0.000	0.000
75	F	73	ASN	0	0.018	0.002	29.529	0.011	0.011	0.000	0.000	0.000	0.000
76	F	74	ASN	0	-0.060	-0.026	31.405	0.004	0.004	0.000	0.000	0.000	0.000
77	F	75	LEU	0	-0.041	-0.012	31.473	0.001	0.001	0.000	0.000	0.000	0.000
78	F	76	GLY	0	-0.007	0.011	31.527	0.004	0.004	0.000	0.000	0.000	0.000
79	F	77	VAL	0	-0.043	-0.023	25.274	0.007	0.007	0.000	0.000	0.000	0.000
80	F	78	ASP	-1	-0.825	-0.899	25.590	0.113	0.113	0.000	0.000	0.000	0.000
81	F	79	ILE	0	-0.054	-0.026	18.889	0.008	0.008	0.000	0.000	0.000	0.000
82	F	80	ALA	0	0.026	0.019	19.633	-0.012	-0.012	0.000	0.000	0.000	0.000
83	F	81	ALA	0	-0.019	-0.008	18.115	0.030	0.030	0.000	0.000	0.000	0.000
84	F	82	ASN	0	-0.054	-0.030	13.886	0.022	0.022	0.000	0.000	0.000	0.000
85	F	83	THR	0	0.003	-0.005	14.823	-0.032	-0.032	0.000	0.000	0.000	0.000
86	F	84	VAL	0	0.050	0.034	14.902	0.022	0.022	0.000	0.000	0.000	0.000
87	F	85	ILE	0	0.003	0.008	17.592	-0.025	-0.025	0.000	0.000	0.000	0.000
88	F	86	TRP	0	0.002	-0.005	18.992	0.009	0.009	0.000	0.000	0.000	0.000
89	F	87	ASP	-1	-0.807	-0.897	22.322	0.028	0.028	0.000	0.000	0.000	0.000
90	F	88	TYR	0	0.048	0.008	22.749	-0.008	-0.008	0.000	0.000	0.000	0.000
91	F	89	LYS	1	0.837	0.925	27.525	-0.014	-0.014	0.000	0.000	0.000	0.000
92	F	90	ARG	1	0.833	0.888	25.469	-0.048	-0.048	0.000	0.000	0.000	0.000
93	F	91	ASP	-1	-0.890	-0.926	25.383	-0.030	-0.030	0.000	0.000	0.000	0.000
94	F	92	ALA	0	0.016	-0.009	23.210	-0.002	-0.002	0.000	0.000	0.000	0.000
95	F	93	PRO	0	-0.001	0.012	19.594	-0.003	-0.003	0.000	0.000	0.000	0.000
96	F	94	ALA	0	-0.017	-0.016	21.735	0.001	0.001	0.000	0.000	0.000	0.000
97	F	95	HIS	0	-0.011	0.005	21.338	0.006	0.006	0.000	0.000	0.000	0.000
98	F	96	ILE	0	0.006	0.004	21.132	0.002	0.002	0.000	0.000	0.000	0.000
99	F	97	SER	0	0.008	0.003	18.753	0.009	0.009	0.000	0.000	0.000	0.000
100	F	98	THR	0	0.009	-0.025	13.996	-0.034	-0.034	0.000	0.000	0.000	0.000
101	F	99	ILE	0	0.009	-0.005	15.256	0.024	0.024	0.000	0.000	0.000	0.000
102	F	100	GLY	0	-0.016	-0.015	11.053	-0.016	-0.016	0.000	0.000	0.000	0.000
103	F	101	VAL	0	-0.071	-0.034	10.561	-0.011	-0.011	0.000	0.000	0.000	0.000
104	F	102	CYS	0	-0.033	-0.015	9.306	0.046	0.046	0.000	0.000	0.000	0.000
105	F	103	SER	0	0.002	0.006	8.427	-0.084	-0.084	0.000	0.000	0.000	0.000
106	F	104	MET	0	-0.004	-0.025	10.348	-0.066	-0.066	0.000	0.000	0.000	0.000
107	F	105	THR	0	-0.006	-0.006	13.271	-0.093	-0.093	0.000	0.000	0.000	0.000
108	F	106	ASP	-1	-0.825	-0.857	11.162	0.638	0.638	0.000	0.000	0.000	0.000
109	F	107	ILE	0	0.033	0.022	14.447	0.007	0.007	0.000	0.000	0.000	0.000
110	F	108	ALA	0	-0.006	-0.004	15.685	-0.011	-0.011	0.000	0.000	0.000	0.000
111	F	109	LYS	1	0.814	0.887	8.605	-1.053	-1.053	0.000	0.000	0.000	0.000
112	F	110	LYS	1	0.930	0.961	13.116	-0.457	-0.457	0.000	0.000	0.000	0.000
113	F	111	PRO	0	0.066	0.018	16.077	-0.009	-0.009	0.000	0.000	0.000	0.000
114	F	112	THR	0	-0.027	-0.010	19.374	-0.012	-0.012	0.000	0.000	0.000	0.000
115	F	113	GLU	-1	-0.839	-0.906	15.951	0.453	0.453	0.000	0.000	0.000	0.000
116	F	114	THR	0	0.030	-0.007	20.721	-0.011	-0.011	0.000	0.000	0.000	0.000
117	F	115	ILE	0	0.001	0.006	19.904	-0.020	-0.020	0.000	0.000	0.000	0.000
118	F	116	CYS	0	0.014	0.009	19.918	-0.008	-0.008	0.000	0.000	0.000	0.000
119	F	117	ALA	0	-0.017	0.018	22.879	-0.016	-0.016	0.000	0.000	0.000	0.000
120	F	118	PRO	0	-0.040	-0.041	26.059	-0.013	-0.013	0.000	0.000	0.000	0.000
121	F	119	LEU	0	-0.011	0.013	23.021	-0.008	-0.008	0.000	0.000	0.000	0.000
122	F	120	THR	0	-0.018	-0.008	26.652	0.000	0.000	0.000	0.000	0.000	0.000
123	F	121	VAL	0	-0.026	-0.012	21.478	0.002	0.002	0.000	0.000	0.000	0.000
124	F	122	PHE	0	0.014	0.002	22.190	-0.013	-0.013	0.000	0.000	0.000	0.000
125	F	123	PHE	0	0.006	-0.022	21.440	0.017	0.017	0.000	0.000	0.000	0.000
126	F	124	ASP	-1	-0.743	-0.857	21.547	0.049	0.049	0.000	0.000	0.000	0.000
127	F	125	GLY	0	-0.027	-0.029	22.799	0.006	0.006	0.000	0.000	0.000	0.000
128	F	126	ARG	1	0.691	0.810	23.590	-0.044	-0.044	0.000	0.000	0.000	0.000
129	F	127	VAL	0	-0.037	-0.005	17.764	-0.005	-0.005	0.000	0.000	0.000	0.000
130	F	128	ASP	-1	-0.900	-0.945	19.242	0.113	0.113	0.000	0.000	0.000	0.000
131	F	129	GLY	0	0.033	0.005	19.834	0.018	0.018	0.000	0.000	0.000	0.000
132	F	130	GLN	0	0.017	0.001	18.033	0.005	0.005	0.000	0.000	0.000	0.000
133	F	131	VAL	0	0.036	0.022	22.337	0.000	0.000	0.000	0.000	0.000	0.000
134	F	132	ASP	-1	-0.845	-0.922	24.870	0.099	0.099	0.000	0.000	0.000	0.000
135	F	133	LEU	0	-0.022	0.002	19.038	0.004	0.004	0.000	0.000	0.000	0.000
136	F	134	PHE	0	0.011	0.010	23.671	0.001	0.001	0.000	0.000	0.000	0.000
137	F	135	ARG	1	0.810	0.893	26.397	-0.086	-0.086	0.000	0.000	0.000	0.000
138	F	136	ASN	0	-0.076	-0.058	25.677	-0.007	-0.007	0.000	0.000	0.000	0.000
139	F	137	ALA	0	-0.013	0.028	25.193	0.004	0.004	0.000	0.000	0.000	0.000
140	F	138	ARG	1	0.843	0.919	26.926	-0.118	-0.118	0.000	0.000	0.000	0.000
141	F	139	ASN	0	0.033	0.028	28.184	-0.019	-0.019	0.000	0.000	0.000	0.000
142	F	140	GLY	0	0.041	0.020	27.162	0.013	0.013	0.000	0.000	0.000	0.000
143	F	141	VAL	0	-0.013	-0.012	27.066	-0.010	-0.010	0.000	0.000	0.000	0.000
144	F	142	LEU	0	-0.055	-0.018	26.152	0.008	0.008	0.000	0.000	0.000	0.000
145	F	143	ILE	0	0.026	0.024	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
146	F	144	THR	0	-0.019	-0.032	27.404	0.006	0.006	0.000	0.000	0.000	0.000
147	F	145	GLU	-1	-0.797	-0.913	28.467	0.023	0.023	0.000	0.000	0.000	0.000
148	F	146	GLY	0	0.008	0.011	31.088	-0.003	-0.003	0.000	0.000	0.000	0.000
149	F	147	SER	0	-0.003	0.022	33.551	0.002	0.002	0.000	0.000	0.000	0.000
150	F	148	VAL	0	0.024	0.011	30.413	0.001	0.001	0.000	0.000	0.000	0.000
151	F	149	LYS	1	0.959	0.964	33.553	-0.058	-0.058	0.000	0.000	0.000	0.000
152	F	150	GLY	0	-0.038	-0.032	35.132	0.004	0.004	0.000	0.000	0.000	0.000
153	F	151	LEU	0	-0.002	0.019	32.617	0.002	0.002	0.000	0.000	0.000	0.000
154	F	152	GLN	0	0.028	0.011	36.821	-0.003	-0.003	0.000	0.000	0.000	0.000
155	F	153	PRO	0	-0.034	-0.005	36.286	0.002	0.002	0.000	0.000	0.000	0.000
156	F	154	SER	0	0.039	0.039	36.376	-0.002	-0.002	0.000	0.000	0.000	0.000
157	F	155	VAL	0	0.020	0.009	36.367	0.002	0.002	0.000	0.000	0.000	0.000
158	F	156	GLY	0	0.046	0.024	35.308	0.000	0.000	0.000	0.000	0.000	0.000
159	F	157	PRO	0	-0.006	0.006	34.502	-0.003	-0.003	0.000	0.000	0.000	0.000
160	F	158	LYS	1	0.974	0.990	35.907	-0.013	-0.013	0.000	0.000	0.000	0.000
161	F	159	GLN	0	-0.023	0.000	34.764	-0.002	-0.002	0.000	0.000	0.000	0.000
162	F	160	ALA	0	-0.008	0.000	29.596	0.004	0.004	0.000	0.000	0.000	0.000
163	F	161	SER	0	0.002	-0.003	27.820	-0.006	-0.006	0.000	0.000	0.000	0.000
164	F	162	LEU	0	0.022	0.002	25.056	0.004	0.004	0.000	0.000	0.000	0.000
165	F	163	ASN	0	-0.010	-0.017	22.899	-0.001	-0.001	0.000	0.000	0.000	0.000
166	F	164	GLY	0	0.043	0.019	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
167	F	165	VAL	0	-0.018	0.009	27.705	0.001	0.001	0.000	0.000	0.000	0.000
168	F	166	THR	0	-0.060	-0.047	30.481	0.001	0.001	0.000	0.000	0.000	0.000
169	F	167	LEU	0	-0.018	-0.002	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
170	F	168	ILE	0	0.012	-0.004	33.700	0.004	0.004	0.000	0.000	0.000	0.000
171	F	169	GLY	0	-0.016	-0.008	33.211	-0.003	-0.003	0.000	0.000	0.000	0.000
172	F	170	GLU	-1	-0.904	-0.947	34.122	-0.010	-0.010	0.000	0.000	0.000	0.000
173	F	171	ALA	0	-0.009	-0.008	32.188	0.001	0.001	0.000	0.000	0.000	0.000
174	F	172	VAL	0	-0.025	-0.012	27.515	0.000	0.000	0.000	0.000	0.000	0.000
175	F	173	LYS	1	0.830	0.902	30.273	-0.001	-0.001	0.000	0.000	0.000	0.000
176	F	174	THR	0	0.042	0.018	30.123	0.000	0.000	0.000	0.000	0.000	0.000
177	F	175	GLN	0	-0.043	-0.005	31.947	-0.001	-0.001	0.000	0.000	0.000	0.000
178	F	176	PHE	0	-0.032	-0.015	28.573	0.002	0.002	0.000	0.000	0.000	0.000
179	F	177	ASN	0	-0.032	-0.021	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
180	F	178	TYR	0	0.036	-0.002	30.994	0.006	0.006	0.000	0.000	0.000	0.000
181	F	179	TYR	0	0.005	-0.004	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
182	F	180	LYS	1	0.928	0.948	31.380	-0.070	-0.070	0.000	0.000	0.000	0.000
183	F	181	LYS	1	0.808	0.927	30.314	-0.108	-0.108	0.000	0.000	0.000	0.000
184	F	182	VAL	0	0.051	0.018	31.917	0.005	0.005	0.000	0.000	0.000	0.000
185	F	183	ASP	-1	-0.822	-0.914	32.997	0.094	0.094	0.000	0.000	0.000	0.000
186	F	184	GLY	0	-0.051	-0.029	32.546	-0.002	-0.002	0.000	0.000	0.000	0.000
187	F	185	VAL	0	-0.062	-0.022	33.529	-0.002	-0.002	0.000	0.000	0.000	0.000
188	F	186	VAL	0	-0.027	-0.023	34.200	0.002	0.002	0.000	0.000	0.000	0.000
189	F	187	GLN	0	-0.022	-0.014	35.920	-0.002	-0.002	0.000	0.000	0.000	0.000
190	F	188	GLN	0	-0.022	-0.011	37.888	0.000	0.000	0.000	0.000	0.000	0.000
191	F	189	LEU	0	-0.043	-0.023	35.281	0.000	0.000	0.000	0.000	0.000	0.000
192	F	190	PRO	0	0.002	0.004	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
193	F	191	GLU	-1	-0.903	-0.946	41.682	0.029	0.029	0.000	0.000	0.000	0.000
194	F	192	THR	0	-0.050	-0.040	39.782	0.001	0.001	0.000	0.000	0.000	0.000
195	F	193	TYR	0	-0.019	-0.019	43.295	-0.001	-0.001	0.000	0.000	0.000	0.000
196	F	194	PHE	0	0.002	0.000	37.629	0.003	0.003	0.000	0.000	0.000	0.000
197	F	195	THR	0	-0.069	-0.060	39.086	-0.003	-0.003	0.000	0.000	0.000	0.000
198	F	196	GLN	0	-0.051	-0.020	39.349	-0.001	-0.001	0.000	0.000	0.000	0.000
199	F	197	SER	0	-0.052	-0.072	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
200	F	198	ARG	1	0.735	0.853	37.642	-0.007	-0.007	0.000	0.000	0.000	0.000
201	F	199	ASN	0	0.035	0.011	38.466	0.001	0.001	0.000	0.000	0.000	0.000
202	F	200	LEU	0	-0.012	0.004	40.450	0.000	0.000	0.000	0.000	0.000	0.000
203	F	201	GLN	0	0.029	0.024	41.665	0.000	0.000	0.000	0.000	0.000	0.000
204	F	202	GLU	-1	-0.959	-0.985	38.905	-0.017	-0.017	0.000	0.000	0.000	0.000
205	F	203	PHE	0	-0.005	0.006	42.192	0.001	0.001	0.000	0.000	0.000	0.000
206	F	204	LYS	1	0.904	0.939	42.614	0.011	0.011	0.000	0.000	0.000	0.000
207	F	205	PRO	0	-0.019	0.000	45.206	0.001	0.001	0.000	0.000	0.000	0.000
208	F	206	ARG	1	0.847	0.904	39.121	-0.005	-0.005	0.000	0.000	0.000	0.000
209	F	207	SER	0	-0.021	-0.044	46.604	0.001	0.001	0.000	0.000	0.000	0.000
210	F	208	GLN	0	0.020	-0.006	50.098	-0.001	-0.001	0.000	0.000	0.000	0.000
211	F	209	MET	0	0.012	0.033	53.388	0.000	0.000	0.000	0.000	0.000	0.000
212	F	210	GLU	-1	-0.712	-0.849	47.897	0.004	0.004	0.000	0.000	0.000	0.000
213	F	211	ILE	0	-0.017	-0.009	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
214	F	212	ASP	-1	-0.741	-0.828	53.413	0.000	0.000	0.000	0.000	0.000	0.000
215	F	213	PHE	0	-0.010	0.002	53.243	0.000	0.000	0.000	0.000	0.000	0.000
216	F	214	LEU	0	-0.036	-0.025	49.758	-0.001	-0.001	0.000	0.000	0.000	0.000
217	F	215	GLU	-1	-1.004	-0.998	54.442	-0.003	-0.003	0.000	0.000	0.000	0.000
218	F	216	LEU	0	-0.045	-0.009	57.405	0.000	0.000	0.000	0.000	0.000	0.000
219	F	217	ALA	0	-0.006	-0.004	59.580	0.000	0.000	0.000	0.000	0.000	0.000
220	F	218	MET	0	-0.023	-0.019	60.465	0.000	0.000	0.000	0.000	0.000	0.000
221	F	219	ASP	-1	-0.861	-0.937	62.156	0.002	0.002	0.000	0.000	0.000	0.000
222	F	220	GLU	-1	-0.772	-0.886	63.662	0.000	0.000	0.000	0.000	0.000	0.000
223	F	221	PHE	0	-0.042	-0.017	56.257	0.001	0.001	0.000	0.000	0.000	0.000
224	F	222	ILE	0	-0.023	-0.014	60.911	0.001	0.001	0.000	0.000	0.000	0.000
225	F	223	GLU	-1	-0.900	-0.945	63.035	0.003	0.003	0.000	0.000	0.000	0.000
226	F	224	ARG	1	0.856	0.930	60.396	0.000	0.000	0.000	0.000	0.000	0.000
227	F	225	TYR	0	-0.071	-0.069	58.130	0.001	0.001	0.000	0.000	0.000	0.000
228	F	226	LYS	1	0.794	0.904	61.821	-0.004	-0.004	0.000	0.000	0.000	0.000
229	F	227	LEU	0	-0.040	-0.022	58.300	0.001	0.001	0.000	0.000	0.000	0.000
230	F	228	GLU	-1	-0.798	-0.908	62.370	0.006	0.006	0.000	0.000	0.000	0.000
231	F	229	GLY	0	-0.030	-0.006	65.009	0.000	0.000	0.000	0.000	0.000	0.000
232	F	230	TYR	0	0.003	-0.025	59.652	0.000	0.000	0.000	0.000	0.000	0.000
233	F	231	ALA	0	0.040	0.033	59.606	0.000	0.000	0.000	0.000	0.000	0.000
234	F	232	PHE	0	0.075	0.026	55.016	0.000	0.000	0.000	0.000	0.000	0.000
235	F	233	GLU	-1	-0.866	-0.945	58.413	0.005	0.005	0.000	0.000	0.000	0.000
236	F	234	HIS	0	-0.032	-0.016	58.997	-0.001	-0.001	0.000	0.000	0.000	0.000
237	F	235	ILE	0	-0.023	-0.015	54.086	0.000	0.000	0.000	0.000	0.000	0.000
238	F	236	VAL	0	-0.049	-0.025	52.930	0.000	0.000	0.000	0.000	0.000	0.000
239	F	237	TYR	0	0.025	0.002	54.119	-0.001	-0.001	0.000	0.000	0.000	0.000
240	F	238	GLY	0	-0.007	0.023	55.964	-0.001	-0.001	0.000	0.000	0.000	0.000
241	F	239	ASP	-1	-0.828	-0.888	56.721	0.003	0.003	0.000	0.000	0.000	0.000
242	F	240	PHE	0	0.026	-0.001	54.687	0.000	0.000	0.000	0.000	0.000	0.000
243	F	241	SER	0	-0.062	-0.056	59.888	0.000	0.000	0.000	0.000	0.000	0.000
244	F	242	HIS	1	0.840	0.919	61.859	-0.004	-0.004	0.000	0.000	0.000	0.000
245	F	243	SER	0	0.050	0.030	60.594	0.000	0.000	0.000	0.000	0.000	0.000
246	F	244	GLN	0	-0.026	-0.015	55.200	0.000	0.000	0.000	0.000	0.000	0.000
247	F	245	LEU	0	0.021	0.023	53.169	0.000	0.000	0.000	0.000	0.000	0.000
248	F	246	GLY	0	0.015	0.002	56.223	0.001	0.001	0.000	0.000	0.000	0.000
249	F	247	GLY	0	-0.012	-0.018	55.271	-0.001	-0.001	0.000	0.000	0.000	0.000
250	F	248	LEU	0	0.007	-0.003	51.317	0.000	0.000	0.000	0.000	0.000	0.000
251	F	249	HIS	0	-0.015	-0.021	49.704	0.000	0.000	0.000	0.000	0.000	0.000
252	F	250	LEU	0	0.008	0.006	48.302	0.001	0.001	0.000	0.000	0.000	0.000
253	F	251	LEU	0	-0.003	0.002	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
254	F	252	ILE	0	0.014	0.010	46.855	-0.001	-0.001	0.000	0.000	0.000	0.000
255	F	253	GLY	0	0.043	0.028	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
256	F	254	LEU	0	0.002	0.005	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
257	F	255	ALA	0	0.036	0.005	47.313	-0.001	-0.001	0.000	0.000	0.000	0.000
258	F	256	LYS	1	0.766	0.881	49.120	0.000	0.000	0.000	0.000	0.000	0.000
259	F	257	ARG	1	0.827	0.889	52.641	0.002	0.002	0.000	0.000	0.000	0.000
260	F	258	PHE	0	0.019	0.002	46.656	-0.001	-0.001	0.000	0.000	0.000	0.000
261	F	259	LYS	1	0.820	0.915	51.082	0.004	0.004	0.000	0.000	0.000	0.000
262	F	260	GLU	-1	-0.910	-0.942	52.123	-0.004	-0.004	0.000	0.000	0.000	0.000
263	F	261	SER	0	0.001	-0.006	54.248	-0.001	-0.001	0.000	0.000	0.000	0.000
264	F	262	PRO	0	-0.057	-0.016	49.683	0.001	0.001	0.000	0.000	0.000	0.000
265	F	263	PHE	0	-0.023	-0.004	48.056	0.000	0.000	0.000	0.000	0.000	0.000
266	F	264	GLU	-1	-0.882	-0.946	47.471	-0.007	-0.007	0.000	0.000	0.000	0.000
267	F	265	LEU	0	-0.043	-0.023	43.552	0.002	0.002	0.000	0.000	0.000	0.000
268	F	266	GLU	-1	-0.910	-0.957	42.840	0.001	0.001	0.000	0.000	0.000	0.000
269	F	267	ASP	-1	-0.842	-0.921	38.204	0.012	0.012	0.000	0.000	0.000	0.000
270	F	268	PHE	0	0.015	0.005	39.194	0.000	0.000	0.000	0.000	0.000	0.000
271	F	269	ILE	0	-0.057	-0.022	36.496	0.002	0.002	0.000	0.000	0.000	0.000
272	F	270	PRO	0	0.015	0.020	34.128	0.002	0.002	0.000	0.000	0.000	0.000
273	F	271	MET	0	-0.003	-0.013	32.092	0.004	0.004	0.000	0.000	0.000	0.000
274	F	272	ASP	-1	-0.787	-0.893	31.849	0.019	0.019	0.000	0.000	0.000	0.000
275	F	273	SER	0	-0.022	-0.039	33.750	0.005	0.005	0.000	0.000	0.000	0.000
276	F	274	THR	0	-0.019	-0.027	36.486	-0.002	-0.002	0.000	0.000	0.000	0.000
277	F	275	VAL	0	-0.014	-0.003	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
278	F	276	LYS	1	0.784	0.912	36.737	-0.013	-0.013	0.000	0.000	0.000	0.000
279	F	277	ASN	0	0.024	0.005	41.546	-0.001	-0.001	0.000	0.000	0.000	0.000
280	F	278	TYR	0	0.010	0.004	39.951	0.000	0.000	0.000	0.000	0.000	0.000
281	F	279	PHE	0	0.085	0.038	44.942	0.001	0.001	0.000	0.000	0.000	0.000
282	F	280	ILE	0	-0.028	-0.006	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
283	F	281	THR	0	0.023	0.000	49.650	0.001	0.001	0.000	0.000	0.000	0.000
284	F	282	ASP	-1	-0.767	-0.847	51.815	-0.003	-0.003	0.000	0.000	0.000	0.000
285	F	283	ALA	0	0.033	0.018	53.215	0.000	0.000	0.000	0.000	0.000	0.000
286	F	284	GLN	0	-0.086	-0.025	55.161	-0.001	-0.001	0.000	0.000	0.000	0.000
287	F	285	THR	0	-0.052	-0.067	58.268	0.000	0.000	0.000	0.000	0.000	0.000
288	F	286	GLY	0	-0.009	0.001	57.504	0.000	0.000	0.000	0.000	0.000	0.000
289	F	287	SER	0	-0.070	-0.035	57.570	0.001	0.001	0.000	0.000	0.000	0.000
290	F	288	SER	0	0.014	0.000	53.455	0.000	0.000	0.000	0.000	0.000	0.000
291	F	289	LYS	1	0.826	0.920	51.699	-0.008	-0.008	0.000	0.000	0.000	0.000
292	F	290	CYS	0	-0.048	-0.017	50.076	0.000	0.000	0.000	0.000	0.000	0.000
293	F	291	VAL	0	0.015	0.004	46.572	0.000	0.000	0.000	0.000	0.000	0.000
294	F	292	CYS	0	-0.024	0.009	47.953	0.000	0.000	0.000	0.000	0.000	0.000
295	F	293	SER	0	0.024	0.021	45.998	-0.001	-0.001	0.000	0.000	0.000	0.000
296	F	294	VAL	0	-0.026	-0.010	44.745	-0.001	-0.001	0.000	0.000	0.000	0.000
297	F	295	ILE	0	0.021	0.014	43.129	0.002	0.002	0.000	0.000	0.000	0.000
298	F	296	ASP	-1	-0.763	-0.886	41.943	0.005	0.005	0.000	0.000	0.000	0.000
299	F	297	LEU	0	0.020	0.014	43.093	0.001	0.001	0.000	0.000	0.000	0.000
300	F	298	LEU	0	-0.021	-0.005	45.536	-0.002	-0.002	0.000	0.000	0.000	0.000
301	F	299	LEU	0	-0.015	-0.009	47.091	0.001	0.001	0.000	0.000	0.000	0.000
302	F	300	ASP	-1	-0.771	-0.875	50.545	0.007	0.007	0.000	0.000	0.000	0.000
303	F	301	ASP	-1	-0.821	-0.913	46.427	0.015	0.015	0.000	0.000	0.000	0.000
304	F	302	PHE	0	-0.030	-0.016	49.845	0.001	0.001	0.000	0.000	0.000	0.000
305	F	303	VAL	0	0.004	-0.002	51.182	0.000	0.000	0.000	0.000	0.000	0.000
306	F	304	GLU	-1	-0.880	-0.919	51.543	0.017	0.017	0.000	0.000	0.000	0.000
307	F	305	ILE	0	-0.001	0.010	48.448	0.001	0.001	0.000	0.000	0.000	0.000
308	F	306	ILE	0	-0.062	-0.026	53.110	0.000	0.000	0.000	0.000	0.000	0.000
309	F	307	LYS	1	0.832	0.910	56.046	-0.009	-0.009	0.000	0.000	0.000	0.000
310	F	308	SER	0	-0.048	-0.013	54.926	0.000	0.000	0.000	0.000	0.000	0.000
311	F	309	GLN	0	-0.043	-0.023	54.341	0.002	0.002	0.000	0.000	0.000	0.000
312	F	310	ASP	-1	-0.847	-0.936	58.491	0.015	0.015	0.000	0.000	0.000	0.000
313	F	311	LEU	0	-0.034	-0.015	61.456	-0.001	-0.001	0.000	0.000	0.000	0.000
314	F	312	SER	0	-0.025	-0.007	63.242	-0.001	-0.001	0.000	0.000	0.000	0.000
315	F	313	VAL	0	-0.079	-0.036	61.221	0.000	0.000	0.000	0.000	0.000	0.000
316	F	314	VAL	0	0.013	0.015	63.795	0.000	0.000	0.000	0.000	0.000	0.000
317	F	315	SER	0	0.003	-0.011	59.964	0.000	0.000	0.000	0.000	0.000	0.000
318	F	316	LYS	1	0.902	0.966	56.705	-0.018	-0.018	0.000	0.000	0.000	0.000
319	F	317	VAL	0	0.015	-0.002	51.410	0.000	0.000	0.000	0.000	0.000	0.000
320	F	318	VAL	0	-0.058	-0.022	52.376	0.001	0.001	0.000	0.000	0.000	0.000
321	F	319	LYS	1	0.883	0.939	47.243	-0.031	-0.031	0.000	0.000	0.000	0.000
322	F	320	VAL	0	0.043	0.022	46.950	0.000	0.000	0.000	0.000	0.000	0.000
323	F	321	THR	0	0.011	-0.002	42.349	0.001	0.001	0.000	0.000	0.000	0.000
324	F	322	ILE	0	0.000	-0.002	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
325	F	323	ASP	-1	-0.785	-0.850	37.194	0.028	0.028	0.000	0.000	0.000	0.000
326	F	324	TYR	0	-0.026	-0.034	35.174	0.004	0.004	0.000	0.000	0.000	0.000
327	F	325	THR	0	0.018	0.007	38.218	0.004	0.004	0.000	0.000	0.000	0.000
328	F	326	GLU	-1	-0.857	-0.904	40.125	0.031	0.031	0.000	0.000	0.000	0.000
329	F	327	ILE	0	-0.016	-0.005	41.394	0.000	0.000	0.000	0.000	0.000	0.000
330	F	328	SER	0	-0.032	-0.015	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
331	F	329	PHE	0	0.053	0.033	47.455	-0.001	-0.001	0.000	0.000	0.000	0.000
332	F	330	MET	0	-0.048	-0.013	51.106	0.001	0.001	0.000	0.000	0.000	0.000
333	F	331	LEU	0	-0.023	-0.012	54.314	-0.001	-0.001	0.000	0.000	0.000	0.000
334	F	332	TRP	0	0.013	0.002	57.299	0.000	0.000	0.000	0.000	0.000	0.000
335	F	333	CYS	0	-0.011	0.021	60.682	-0.001	-0.001	0.000	0.000	0.000	0.000
336	F	334	LYS	1	0.815	0.879	63.668	-0.009	-0.009	0.000	0.000	0.000	0.000
337	F	335	ASP	-1	-0.852	-0.934	67.239	0.009	0.009	0.000	0.000	0.000	0.000
338	F	336	GLY	0	0.015	0.022	67.572	0.000	0.000	0.000	0.000	0.000	0.000
339	F	337	HIS	1	0.853	0.932	65.456	-0.009	-0.009	0.000	0.000	0.000	0.000
340	F	338	VAL	0	0.037	0.015	59.061	0.000	0.000	0.000	0.000	0.000	0.000
341	F	339	GLU	-1	-0.900	-0.936	62.315	0.009	0.009	0.000	0.000	0.000	0.000
342	F	340	THR	0	-0.016	-0.031	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
343	F	341	PHE	0	0.056	0.008	52.096	0.001	0.001	0.000	0.000	0.000	0.000
344	F	342	TYR	0	0.010	0.027	51.633	-0.001	-0.001	0.000	0.000	0.000	0.000
345	F	343	PRO	0	0.019	0.013	47.079	0.001	0.001	0.000	0.000	0.000	0.000
346	F	344	LYS	1	0.891	0.924	48.632	-0.025	-0.025	0.000	0.000	0.000	0.000
347	F	345	LEU	-1	-0.941	-0.956	45.386	0.028	0.028	0.000	0.000	0.000	0.000

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