FMO DATABASE

FMODB ID: 7J9RK

Calculation Name: 7ME0-D-EM89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ME0

Chain ID: D

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	-5259794.368818
FMO2-HF: Nuclear repulsion	5123713.865488
FMO2-HF: Total energy	-136080.50333
FMO2-MP2: Total energy	-136478.641698

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(D:-1:ALA )

Summations of interaction energy for fragment #1(D:-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.
-2.779	-1.441	-0.013	-0.527	-0.797	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.022

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	D	1	SER	0	0.021	0.001	3.789	-0.419	0.823	-0.013	-0.504	-0.725	0.002
4	D	2	LEU	0	0.041	0.024	6.280	0.022	0.022	0.000	0.000	0.000	0.000
5	D	3	GLU	-1	-0.816	-0.915	9.008	-0.529	-0.529	0.000	0.000	0.000	0.000
6	D	4	ASN	0	-0.033	-0.021	5.914	-0.065	-0.065	0.000	0.000	0.000	0.000
7	D	5	VAL	0	-0.006	-0.005	7.904	0.145	0.145	0.000	0.000	0.000	0.000
8	D	6	ALA	0	0.012	0.004	10.279	0.095	0.095	0.000	0.000	0.000	0.000
9	D	7	PHE	0	0.010	0.022	10.300	0.071	0.071	0.000	0.000	0.000	0.000
10	D	8	ASN	0	-0.034	-0.018	8.425	0.185	0.185	0.000	0.000	0.000	0.000
11	D	9	VAL	0	0.008	0.008	12.309	0.074	0.074	0.000	0.000	0.000	0.000
12	D	10	VAL	0	-0.014	-0.003	15.384	0.045	0.045	0.000	0.000	0.000	0.000
13	D	11	ASN	0	-0.086	-0.051	14.459	0.063	0.063	0.000	0.000	0.000	0.000
14	D	12	LYS	1	0.809	0.887	14.057	0.379	0.379	0.000	0.000	0.000	0.000
15	D	13	GLY	0	0.008	0.027	17.183	0.027	0.027	0.000	0.000	0.000	0.000
16	D	14	HIS	0	-0.083	-0.056	14.977	0.047	0.047	0.000	0.000	0.000	0.000
17	D	15	PHE	0	0.003	-0.014	6.392	0.033	0.033	0.000	0.000	0.000	0.000
18	D	16	ASP	-1	-0.830	-0.902	11.525	-0.332	-0.332	0.000	0.000	0.000	0.000
19	D	17	GLY	0	0.002	0.014	7.564	0.038	0.038	0.000	0.000	0.000	0.000
20	D	18	GLN	0	-0.076	-0.040	7.689	-0.126	-0.126	0.000	0.000	0.000	0.000
21	D	19	GLN	0	0.001	-0.001	3.765	-0.488	-0.392	0.000	-0.023	-0.072	0.000
22	D	20	GLY	0	0.040	0.018	7.266	0.237	0.237	0.000	0.000	0.000	0.000
23	D	21	GLU	-1	-0.918	-0.965	6.398	-1.607	-1.607	0.000	0.000	0.000	0.000
24	D	22	VAL	0	-0.002	0.003	10.269	0.095	0.095	0.000	0.000	0.000	0.000
25	D	23	PRO	0	-0.009	-0.010	13.344	-0.015	-0.015	0.000	0.000	0.000	0.000
26	D	24	VAL	0	0.006	0.008	13.646	0.012	0.012	0.000	0.000	0.000	0.000
27	D	25	SER	0	-0.015	-0.006	16.426	0.017	0.017	0.000	0.000	0.000	0.000
28	D	26	ILE	0	0.009	0.004	15.950	0.001	0.001	0.000	0.000	0.000	0.000
29	D	27	ILE	0	-0.003	-0.001	20.188	0.013	0.013	0.000	0.000	0.000	0.000
30	D	28	ASN	0	-0.008	-0.014	23.915	0.002	0.002	0.000	0.000	0.000	0.000
31	D	29	ASN	0	0.050	0.027	22.878	0.005	0.005	0.000	0.000	0.000	0.000
32	D	30	THR	0	0.027	0.032	22.779	0.000	0.000	0.000	0.000	0.000	0.000
33	D	31	VAL	0	-0.044	-0.017	16.611	0.002	0.002	0.000	0.000	0.000	0.000
34	D	32	TYR	0	0.025	0.008	19.846	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	33	THR	0	0.000	-0.007	16.986	-0.027	-0.027	0.000	0.000	0.000	0.000
36	D	34	LYS	1	0.798	0.905	18.993	0.155	0.155	0.000	0.000	0.000	0.000
37	D	35	VAL	0	0.008	0.006	20.117	-0.025	-0.025	0.000	0.000	0.000	0.000
38	D	36	ASP	-1	-0.886	-0.951	22.477	-0.149	-0.149	0.000	0.000	0.000	0.000
39	D	37	GLY	0	-0.033	-0.017	23.873	0.013	0.013	0.000	0.000	0.000	0.000
40	D	38	VAL	0	-0.022	-0.014	25.459	0.013	0.013	0.000	0.000	0.000	0.000
41	D	39	ASP	-1	-0.885	-0.939	23.036	-0.136	-0.136	0.000	0.000	0.000	0.000
42	D	40	VAL	0	-0.010	-0.004	22.643	0.013	0.013	0.000	0.000	0.000	0.000
43	D	41	GLU	-1	-0.914	-0.965	22.129	-0.081	-0.081	0.000	0.000	0.000	0.000
44	D	42	LEU	0	-0.059	-0.035	17.129	-0.010	-0.010	0.000	0.000	0.000	0.000
45	D	43	PHE	0	-0.003	-0.017	19.489	0.005	0.005	0.000	0.000	0.000	0.000
46	D	44	GLU	-1	-0.776	-0.871	21.442	-0.011	-0.011	0.000	0.000	0.000	0.000
47	D	45	ASN	0	-0.067	-0.035	21.548	0.006	0.006	0.000	0.000	0.000	0.000
48	D	46	LYS	1	0.883	0.938	23.316	0.017	0.017	0.000	0.000	0.000	0.000
49	D	47	THR	0	-0.049	-0.023	22.186	0.015	0.015	0.000	0.000	0.000	0.000
50	D	48	THR	0	-0.003	-0.011	24.898	-0.004	-0.004	0.000	0.000	0.000	0.000
51	D	49	LEU	0	-0.040	-0.009	18.813	0.015	0.015	0.000	0.000	0.000	0.000
52	D	50	PRO	0	0.034	0.012	18.037	-0.020	-0.020	0.000	0.000	0.000	0.000
53	D	51	VAL	0	0.060	0.039	18.726	0.006	0.006	0.000	0.000	0.000	0.000
54	D	52	ASN	0	0.027	0.005	12.983	-0.025	-0.025	0.000	0.000	0.000	0.000
55	D	53	VAL	0	0.001	0.002	14.328	-0.007	-0.007	0.000	0.000	0.000	0.000
56	D	54	ALA	0	0.004	0.005	15.393	0.000	0.000	0.000	0.000	0.000	0.000
57	D	55	PHE	0	0.036	0.021	13.865	-0.018	-0.018	0.000	0.000	0.000	0.000
58	D	56	GLU	-1	-0.813	-0.899	9.521	0.504	0.504	0.000	0.000	0.000	0.000
59	D	57	LEU	0	-0.020	-0.025	13.192	-0.020	-0.020	0.000	0.000	0.000	0.000
60	D	58	TRP	0	0.047	0.026	15.198	-0.029	-0.029	0.000	0.000	0.000	0.000
61	D	59	ALA	0	-0.017	-0.004	13.388	-0.021	-0.021	0.000	0.000	0.000	0.000
62	D	60	LYS	1	0.773	0.863	7.642	-0.367	-0.367	0.000	0.000	0.000	0.000
63	D	61	ARG	1	0.829	0.939	13.980	0.148	0.148	0.000	0.000	0.000	0.000
64	D	62	ASN	0	-0.020	-0.020	17.439	-0.046	-0.046	0.000	0.000	0.000	0.000
65	D	63	ILE	0	0.022	0.022	18.673	0.007	0.007	0.000	0.000	0.000	0.000
66	D	64	LYS	1	0.852	0.926	20.461	0.024	0.024	0.000	0.000	0.000	0.000
67	D	65	PRO	0	0.005	-0.004	23.186	0.008	0.008	0.000	0.000	0.000	0.000
68	D	66	VAL	0	0.008	0.017	22.834	0.005	0.005	0.000	0.000	0.000	0.000
69	D	67	PRO	0	0.011	0.006	26.207	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	68	GLU	-1	-0.766	-0.839	27.848	0.005	0.005	0.000	0.000	0.000	0.000
71	D	69	VAL	0	0.054	0.018	26.689	0.005	0.005	0.000	0.000	0.000	0.000
72	D	70	LYS	1	0.910	0.955	29.189	-0.007	-0.007	0.000	0.000	0.000	0.000
73	D	71	ILE	0	-0.019	-0.001	31.548	0.003	0.003	0.000	0.000	0.000	0.000
74	D	72	LEU	0	-0.009	-0.009	25.628	0.004	0.004	0.000	0.000	0.000	0.000
75	D	73	ASN	0	0.012	-0.001	29.603	0.011	0.011	0.000	0.000	0.000	0.000
76	D	74	ASN	0	-0.064	-0.028	31.425	0.006	0.006	0.000	0.000	0.000	0.000
77	D	75	LEU	0	-0.038	-0.008	31.463	0.001	0.001	0.000	0.000	0.000	0.000
78	D	76	GLY	0	-0.007	-0.001	31.559	0.003	0.003	0.000	0.000	0.000	0.000
79	D	77	VAL	0	-0.059	-0.034	25.297	0.007	0.007	0.000	0.000	0.000	0.000
80	D	78	ASP	-1	-0.824	-0.898	25.653	0.114	0.114	0.000	0.000	0.000	0.000
81	D	79	ILE	0	-0.051	-0.025	18.956	0.012	0.012	0.000	0.000	0.000	0.000
82	D	80	ALA	0	0.029	0.021	19.633	-0.017	-0.017	0.000	0.000	0.000	0.000
83	D	81	ALA	0	-0.011	-0.005	18.112	0.035	0.035	0.000	0.000	0.000	0.000
84	D	82	ASN	0	-0.068	-0.031	13.472	-0.065	-0.065	0.000	0.000	0.000	0.000
85	D	83	THR	0	0.022	0.006	14.753	-0.045	-0.045	0.000	0.000	0.000	0.000
86	D	84	VAL	0	0.058	0.039	14.872	0.036	0.036	0.000	0.000	0.000	0.000
87	D	85	ILE	0	-0.003	0.005	17.572	-0.032	-0.032	0.000	0.000	0.000	0.000
88	D	86	TRP	0	0.012	0.001	19.030	0.017	0.017	0.000	0.000	0.000	0.000
89	D	87	ASP	-1	-0.812	-0.901	22.304	0.028	0.028	0.000	0.000	0.000	0.000
90	D	88	TYR	0	0.053	0.013	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
91	D	89	LYS	1	0.829	0.922	27.512	-0.010	-0.010	0.000	0.000	0.000	0.000
92	D	90	ARG	1	0.827	0.885	25.493	-0.060	-0.060	0.000	0.000	0.000	0.000
93	D	91	ASP	-1	-0.890	-0.926	25.375	-0.011	-0.011	0.000	0.000	0.000	0.000
94	D	92	ALA	0	0.015	-0.009	23.267	0.004	0.004	0.000	0.000	0.000	0.000
95	D	93	PRO	0	0.000	0.013	19.637	-0.008	-0.008	0.000	0.000	0.000	0.000
96	D	94	ALA	0	-0.017	-0.015	21.773	0.003	0.003	0.000	0.000	0.000	0.000
97	D	95	HIS	0	-0.012	0.005	21.381	0.005	0.005	0.000	0.000	0.000	0.000
98	D	96	ILE	0	0.006	0.005	21.221	0.006	0.006	0.000	0.000	0.000	0.000
99	D	97	SER	0	0.001	0.002	18.864	0.016	0.016	0.000	0.000	0.000	0.000
100	D	98	THR	0	0.012	-0.014	14.130	-0.040	-0.040	0.000	0.000	0.000	0.000
101	D	99	ILE	0	0.024	0.003	15.309	0.032	0.032	0.000	0.000	0.000	0.000
102	D	100	GLY	0	-0.034	-0.024	11.118	-0.046	-0.046	0.000	0.000	0.000	0.000
103	D	101	VAL	0	-0.063	-0.027	10.591	-0.050	-0.050	0.000	0.000	0.000	0.000
104	D	102	CYS	0	0.014	0.016	9.305	0.098	0.098	0.000	0.000	0.000	0.000
105	D	103	SER	0	-0.025	-0.012	8.553	-0.079	-0.079	0.000	0.000	0.000	0.000
106	D	104	MET	0	-0.015	-0.022	10.408	-0.086	-0.086	0.000	0.000	0.000	0.000
107	D	105	THR	0	0.032	0.000	13.549	-0.081	-0.081	0.000	0.000	0.000	0.000
108	D	106	ASP	-1	-0.837	-0.859	11.334	0.714	0.714	0.000	0.000	0.000	0.000
109	D	107	ILE	0	0.030	0.019	14.609	0.007	0.007	0.000	0.000	0.000	0.000
110	D	108	ALA	0	-0.009	-0.004	15.826	-0.018	-0.018	0.000	0.000	0.000	0.000
111	D	109	LYS	1	0.827	0.894	8.712	-1.218	-1.218	0.000	0.000	0.000	0.000
112	D	110	LYS	1	0.868	0.912	13.298	-0.274	-0.274	0.000	0.000	0.000	0.000
113	D	111	PRO	0	0.056	0.012	15.985	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	112	THR	0	-0.020	-0.006	19.351	-0.013	-0.013	0.000	0.000	0.000	0.000
115	D	113	GLU	-1	-0.826	-0.896	16.022	0.438	0.438	0.000	0.000	0.000	0.000
116	D	114	THR	0	0.030	-0.007	20.796	-0.011	-0.011	0.000	0.000	0.000	0.000
117	D	115	ILE	0	0.001	0.005	20.046	-0.021	-0.021	0.000	0.000	0.000	0.000
118	D	116	CYS	0	0.013	0.008	20.067	-0.005	-0.005	0.000	0.000	0.000	0.000
119	D	117	ALA	0	-0.014	0.020	22.965	-0.018	-0.018	0.000	0.000	0.000	0.000
120	D	118	PRO	0	-0.041	-0.041	26.158	-0.014	-0.014	0.000	0.000	0.000	0.000
121	D	119	LEU	0	-0.008	0.015	23.111	-0.007	-0.007	0.000	0.000	0.000	0.000
122	D	120	THR	0	-0.029	-0.016	26.708	-0.006	-0.006	0.000	0.000	0.000	0.000
123	D	121	VAL	0	-0.024	-0.010	21.492	0.003	0.003	0.000	0.000	0.000	0.000
124	D	122	PHE	0	0.016	0.003	22.186	-0.016	-0.016	0.000	0.000	0.000	0.000
125	D	123	PHE	0	0.011	-0.018	21.402	0.013	0.013	0.000	0.000	0.000	0.000
126	D	124	ASP	-1	-0.710	-0.846	21.309	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	125	GLY	0	-0.010	-0.022	22.684	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	126	ARG	1	0.692	0.819	23.654	0.005	0.005	0.000	0.000	0.000	0.000
129	D	127	VAL	0	-0.048	-0.012	17.630	-0.014	-0.014	0.000	0.000	0.000	0.000
130	D	128	ASP	-1	-0.888	-0.937	19.155	-0.013	-0.013	0.000	0.000	0.000	0.000
131	D	129	GLY	0	0.040	0.009	19.689	0.010	0.010	0.000	0.000	0.000	0.000
132	D	130	GLN	0	0.009	-0.001	17.904	0.018	0.018	0.000	0.000	0.000	0.000
133	D	131	VAL	0	0.025	0.016	22.248	0.007	0.007	0.000	0.000	0.000	0.000
134	D	132	ASP	-1	-0.865	-0.938	24.570	0.048	0.048	0.000	0.000	0.000	0.000
135	D	133	LEU	0	-0.033	-0.008	18.991	0.010	0.010	0.000	0.000	0.000	0.000
136	D	134	PHE	0	0.010	0.007	23.627	0.006	0.006	0.000	0.000	0.000	0.000
137	D	135	ARG	1	0.823	0.908	26.367	-0.039	-0.039	0.000	0.000	0.000	0.000
138	D	136	ASN	0	-0.069	-0.054	25.633	-0.002	-0.002	0.000	0.000	0.000	0.000
139	D	137	ALA	0	-0.013	0.028	25.199	0.007	0.007	0.000	0.000	0.000	0.000
140	D	138	ARG	1	0.841	0.916	26.938	-0.104	-0.104	0.000	0.000	0.000	0.000
141	D	139	ASN	0	0.032	0.028	28.217	-0.018	-0.018	0.000	0.000	0.000	0.000
142	D	140	GLY	0	0.040	0.019	27.189	0.011	0.011	0.000	0.000	0.000	0.000
143	D	141	VAL	0	-0.019	-0.014	27.046	-0.009	-0.009	0.000	0.000	0.000	0.000
144	D	142	LEU	0	-0.054	-0.015	26.068	0.004	0.004	0.000	0.000	0.000	0.000
145	D	143	ILE	0	0.028	0.025	25.825	-0.004	-0.004	0.000	0.000	0.000	0.000
146	D	144	THR	0	-0.014	-0.024	27.305	0.001	0.001	0.000	0.000	0.000	0.000
147	D	145	GLU	-1	-0.790	-0.915	28.551	-0.019	-0.019	0.000	0.000	0.000	0.000
148	D	146	GLY	0	0.004	0.014	31.097	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	147	SER	0	-0.014	0.011	33.607	0.003	0.003	0.000	0.000	0.000	0.000
150	D	148	VAL	0	0.032	0.017	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
151	D	149	LYS	1	0.939	0.956	33.356	-0.010	-0.010	0.000	0.000	0.000	0.000
152	D	150	GLY	0	0.038	0.009	35.040	0.004	0.004	0.000	0.000	0.000	0.000
153	D	151	LEU	0	-0.018	0.010	32.505	0.003	0.003	0.000	0.000	0.000	0.000
154	D	152	GLN	0	0.022	0.008	36.747	-0.005	-0.005	0.000	0.000	0.000	0.000
155	D	153	PRO	0	-0.041	-0.009	36.175	0.003	0.003	0.000	0.000	0.000	0.000
156	D	154	SER	0	0.042	0.041	36.299	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	155	VAL	0	0.020	0.009	36.284	0.000	0.000	0.000	0.000	0.000	0.000
158	D	156	GLY	0	0.044	0.023	35.232	0.001	0.001	0.000	0.000	0.000	0.000
159	D	157	PRO	0	-0.006	0.006	34.423	-0.003	-0.003	0.000	0.000	0.000	0.000
160	D	158	LYS	1	0.972	0.989	35.850	0.001	0.001	0.000	0.000	0.000	0.000
161	D	159	GLN	0	-0.024	-0.001	34.775	-0.005	-0.005	0.000	0.000	0.000	0.000
162	D	160	ALA	0	-0.010	-0.002	29.633	0.004	0.004	0.000	0.000	0.000	0.000
163	D	161	SER	0	0.003	-0.004	27.809	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	162	LEU	0	0.014	-0.001	25.356	0.000	0.000	0.000	0.000	0.000	0.000
165	D	163	ASN	0	-0.033	-0.028	22.965	-0.009	-0.009	0.000	0.000	0.000	0.000
166	D	164	GLY	0	0.048	0.024	25.420	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	165	VAL	0	-0.021	0.006	27.866	0.004	0.004	0.000	0.000	0.000	0.000
168	D	166	THR	0	-0.066	-0.053	30.738	-0.001	-0.001	0.000	0.000	0.000	0.000
169	D	167	LEU	0	-0.011	0.001	31.025	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	168	ILE	0	0.009	-0.005	33.899	0.002	0.002	0.000	0.000	0.000	0.000
171	D	169	GLY	0	-0.015	-0.005	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
172	D	170	GLU	-1	-0.907	-0.949	34.469	-0.030	-0.030	0.000	0.000	0.000	0.000
173	D	171	ALA	0	-0.004	-0.005	32.554	0.000	0.000	0.000	0.000	0.000	0.000
174	D	172	VAL	0	-0.012	-0.004	27.939	-0.003	-0.003	0.000	0.000	0.000	0.000
175	D	173	LYS	1	0.818	0.896	30.606	0.035	0.035	0.000	0.000	0.000	0.000
176	D	174	THR	0	0.052	0.022	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	175	GLN	0	-0.044	-0.005	32.088	0.001	0.001	0.000	0.000	0.000	0.000
178	D	176	PHE	0	-0.041	-0.019	28.518	0.000	0.000	0.000	0.000	0.000	0.000
179	D	177	ASN	0	-0.029	-0.026	32.387	0.001	0.001	0.000	0.000	0.000	0.000
180	D	178	TYR	0	0.033	-0.002	30.932	0.004	0.004	0.000	0.000	0.000	0.000
181	D	179	TYR	0	0.009	-0.003	31.317	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	180	LYS	1	0.947	0.970	31.359	-0.065	-0.065	0.000	0.000	0.000	0.000
183	D	181	LYS	1	0.812	0.929	30.313	-0.079	-0.079	0.000	0.000	0.000	0.000
184	D	182	VAL	0	0.048	0.016	31.955	0.005	0.005	0.000	0.000	0.000	0.000
185	D	183	ASP	-1	-0.823	-0.913	33.092	0.084	0.084	0.000	0.000	0.000	0.000
186	D	184	GLY	0	-0.043	-0.025	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
187	D	185	VAL	0	-0.061	-0.021	33.518	-0.004	-0.004	0.000	0.000	0.000	0.000
188	D	186	VAL	0	-0.029	-0.025	34.142	0.002	0.002	0.000	0.000	0.000	0.000
189	D	187	GLN	0	-0.020	-0.013	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	188	GLN	0	-0.026	-0.014	37.870	-0.002	-0.002	0.000	0.000	0.000	0.000
191	D	189	LEU	0	-0.043	-0.023	35.241	0.001	0.001	0.000	0.000	0.000	0.000
192	D	190	PRO	0	0.007	0.006	39.411	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	191	GLU	-1	-0.905	-0.948	41.657	0.015	0.015	0.000	0.000	0.000	0.000
194	D	192	THR	0	-0.046	-0.038	39.719	0.002	0.002	0.000	0.000	0.000	0.000
195	D	193	TYR	0	-0.018	-0.019	43.231	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	194	PHE	0	0.000	-0.001	37.588	0.002	0.002	0.000	0.000	0.000	0.000
197	D	195	THR	0	-0.078	-0.065	39.026	-0.003	-0.003	0.000	0.000	0.000	0.000
198	D	196	GLN	0	-0.042	-0.011	39.265	-0.003	-0.003	0.000	0.000	0.000	0.000
199	D	197	SER	0	-0.047	-0.069	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
200	D	198	ARG	1	0.741	0.861	37.593	0.000	0.000	0.000	0.000	0.000	0.000
201	D	199	ASN	0	0.007	-0.004	38.572	0.002	0.002	0.000	0.000	0.000	0.000
202	D	200	LEU	0	0.026	0.009	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	201	GLN	0	-0.005	0.004	41.552	0.001	0.001	0.000	0.000	0.000	0.000
204	D	202	GLU	-1	-0.848	-0.912	40.982	-0.023	-0.023	0.000	0.000	0.000	0.000
205	D	203	PHE	0	-0.003	0.014	42.832	0.000	0.000	0.000	0.000	0.000	0.000
206	D	204	LYS	1	0.819	0.887	43.029	0.020	0.020	0.000	0.000	0.000	0.000
207	D	205	PRO	0	-0.014	-0.013	45.614	0.001	0.001	0.000	0.000	0.000	0.000
208	D	206	ARG	1	0.843	0.912	39.268	0.006	0.006	0.000	0.000	0.000	0.000
209	D	207	SER	0	-0.027	-0.048	46.783	0.000	0.000	0.000	0.000	0.000	0.000
210	D	208	GLN	0	0.011	-0.003	50.225	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	209	MET	0	0.005	0.024	53.425	0.000	0.000	0.000	0.000	0.000	0.000
212	D	210	GLU	-1	-0.704	-0.845	47.951	-0.003	-0.003	0.000	0.000	0.000	0.000
213	D	211	ILE	0	-0.004	0.000	51.374	0.000	0.000	0.000	0.000	0.000	0.000
214	D	212	ASP	-1	-0.771	-0.853	53.633	-0.005	-0.005	0.000	0.000	0.000	0.000
215	D	213	PHE	0	-0.011	0.006	53.397	0.000	0.000	0.000	0.000	0.000	0.000
216	D	214	LEU	0	-0.031	-0.014	49.881	0.000	0.000	0.000	0.000	0.000	0.000
217	D	215	GLU	-1	-0.862	-0.941	54.380	-0.010	-0.010	0.000	0.000	0.000	0.000
218	D	216	LEU	0	-0.075	-0.021	57.670	0.000	0.000	0.000	0.000	0.000	0.000
219	D	217	ALA	0	0.013	0.009	59.775	0.000	0.000	0.000	0.000	0.000	0.000
220	D	218	MET	0	-0.009	-0.011	60.548	0.001	0.001	0.000	0.000	0.000	0.000
221	D	219	ASP	-1	-0.885	-0.944	62.228	-0.001	-0.001	0.000	0.000	0.000	0.000
222	D	220	GLU	-1	-0.809	-0.898	63.658	-0.004	-0.004	0.000	0.000	0.000	0.000
223	D	221	PHE	0	-0.010	-0.009	56.341	0.000	0.000	0.000	0.000	0.000	0.000
224	D	222	ILE	0	-0.034	-0.018	60.932	0.000	0.000	0.000	0.000	0.000	0.000
225	D	223	GLU	-1	-0.895	-0.948	63.007	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	224	ARG	1	0.823	0.915	60.633	0.005	0.005	0.000	0.000	0.000	0.000
227	D	225	TYR	0	-0.077	-0.077	58.187	0.000	0.000	0.000	0.000	0.000	0.000
228	D	226	LYS	1	0.847	0.929	61.776	0.000	0.000	0.000	0.000	0.000	0.000
229	D	227	LEU	0	-0.070	-0.029	58.123	0.001	0.001	0.000	0.000	0.000	0.000
230	D	228	GLU	-1	-0.816	-0.920	62.308	0.003	0.003	0.000	0.000	0.000	0.000
231	D	229	GLY	0	-0.030	-0.008	64.957	0.000	0.000	0.000	0.000	0.000	0.000
232	D	230	TYR	0	0.006	-0.025	59.608	0.001	0.001	0.000	0.000	0.000	0.000
233	D	231	ALA	0	0.036	0.031	59.596	0.000	0.000	0.000	0.000	0.000	0.000
234	D	232	PHE	0	0.087	0.042	54.955	0.000	0.000	0.000	0.000	0.000	0.000
235	D	233	GLU	-1	-0.853	-0.949	58.171	0.003	0.003	0.000	0.000	0.000	0.000
236	D	234	HIS	0	-0.056	-0.021	59.019	0.000	0.000	0.000	0.000	0.000	0.000
237	D	235	ILE	0	-0.023	-0.020	54.071	0.000	0.000	0.000	0.000	0.000	0.000
238	D	236	VAL	0	-0.055	-0.030	52.817	0.000	0.000	0.000	0.000	0.000	0.000
239	D	237	TYR	0	0.038	0.003	54.061	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	238	GLY	0	-0.009	0.022	55.941	0.000	0.000	0.000	0.000	0.000	0.000
241	D	239	ASP	-1	-0.824	-0.882	56.698	0.004	0.004	0.000	0.000	0.000	0.000
242	D	240	PHE	0	0.020	-0.006	54.668	0.001	0.001	0.000	0.000	0.000	0.000
243	D	241	SER	0	-0.058	-0.055	59.891	0.000	0.000	0.000	0.000	0.000	0.000
244	D	242	HIS	1	0.836	0.914	61.853	-0.005	-0.005	0.000	0.000	0.000	0.000
245	D	243	SER	0	0.055	0.033	60.625	0.000	0.000	0.000	0.000	0.000	0.000
246	D	244	GLN	0	0.010	0.007	55.293	0.000	0.000	0.000	0.000	0.000	0.000
247	D	245	LEU	0	0.021	0.016	53.202	0.000	0.000	0.000	0.000	0.000	0.000
248	D	246	GLY	0	-0.002	-0.009	56.286	0.001	0.001	0.000	0.000	0.000	0.000
249	D	247	GLY	0	0.006	-0.006	55.283	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	248	LEU	0	0.013	0.015	51.361	0.001	0.001	0.000	0.000	0.000	0.000
251	D	249	HIS	0	-0.021	-0.021	49.700	0.000	0.000	0.000	0.000	0.000	0.000
252	D	250	LEU	0	0.010	0.005	48.275	0.001	0.001	0.000	0.000	0.000	0.000
253	D	251	LEU	0	-0.003	0.001	42.634	-0.001	-0.001	0.000	0.000	0.000	0.000
254	D	252	ILE	0	0.014	0.011	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	253	GLY	0	0.045	0.028	49.131	-0.001	-0.001	0.000	0.000	0.000	0.000
256	D	254	LEU	0	-0.019	-0.007	47.444	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	255	ALA	0	0.041	0.006	47.448	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	256	LYS	1	0.808	0.907	49.242	0.003	0.003	0.000	0.000	0.000	0.000
259	D	257	ARG	1	0.842	0.901	52.699	0.001	0.001	0.000	0.000	0.000	0.000
260	D	258	PHE	0	0.000	-0.013	47.183	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	259	LYS	1	0.757	0.884	51.240	0.008	0.008	0.000	0.000	0.000	0.000
262	D	260	GLU	-1	-0.935	-0.947	52.779	-0.004	-0.004	0.000	0.000	0.000	0.000
263	D	261	SER	0	0.005	-0.008	54.913	-0.001	-0.001	0.000	0.000	0.000	0.000
264	D	262	PRO	0	-0.045	-0.009	49.805	0.001	0.001	0.000	0.000	0.000	0.000
265	D	263	PHE	0	-0.052	-0.029	48.115	0.001	0.001	0.000	0.000	0.000	0.000
266	D	264	GLU	-1	-0.912	-0.944	46.689	-0.004	-0.004	0.000	0.000	0.000	0.000
267	D	265	LEU	0	-0.053	-0.031	43.854	0.002	0.002	0.000	0.000	0.000	0.000
268	D	266	GLU	-1	-0.893	-0.946	42.892	0.010	0.010	0.000	0.000	0.000	0.000
269	D	267	ASP	-1	-0.841	-0.923	38.211	0.016	0.016	0.000	0.000	0.000	0.000
270	D	268	PHE	0	0.017	0.006	39.247	0.001	0.001	0.000	0.000	0.000	0.000
271	D	269	ILE	0	-0.057	-0.023	36.556	0.004	0.004	0.000	0.000	0.000	0.000
272	D	270	PRO	0	0.026	0.022	34.237	0.000	0.000	0.000	0.000	0.000	0.000
273	D	271	MET	0	-0.009	-0.015	32.540	0.004	0.004	0.000	0.000	0.000	0.000
274	D	272	ASP	-1	-0.801	-0.892	31.786	0.013	0.013	0.000	0.000	0.000	0.000
275	D	273	SER	0	-0.023	-0.042	33.740	0.005	0.005	0.000	0.000	0.000	0.000
276	D	274	THR	0	-0.021	-0.027	36.526	-0.002	-0.002	0.000	0.000	0.000	0.000
277	D	275	VAL	0	-0.017	-0.005	39.221	-0.003	-0.003	0.000	0.000	0.000	0.000
278	D	276	LYS	1	0.787	0.916	36.683	-0.015	-0.015	0.000	0.000	0.000	0.000
279	D	277	ASN	0	0.026	0.006	41.561	-0.002	-0.002	0.000	0.000	0.000	0.000
280	D	278	TYR	0	0.013	0.006	39.986	0.000	0.000	0.000	0.000	0.000	0.000
281	D	279	PHE	0	0.084	0.039	44.990	0.001	0.001	0.000	0.000	0.000	0.000
282	D	280	ILE	0	-0.026	-0.002	47.356	-0.002	-0.002	0.000	0.000	0.000	0.000
283	D	281	THR	0	-0.006	-0.012	49.559	0.001	0.001	0.000	0.000	0.000	0.000
284	D	282	ASP	-1	-0.742	-0.848	51.870	-0.002	-0.002	0.000	0.000	0.000	0.000
285	D	283	ALA	0	0.013	0.004	53.228	0.000	0.000	0.000	0.000	0.000	0.000
286	D	284	GLN	0	-0.081	-0.022	55.168	0.000	0.000	0.000	0.000	0.000	0.000
287	D	285	THR	0	-0.038	-0.061	58.265	0.000	0.000	0.000	0.000	0.000	0.000
288	D	286	GLY	0	-0.009	0.001	57.524	0.000	0.000	0.000	0.000	0.000	0.000
289	D	287	SER	0	-0.067	-0.031	57.582	0.001	0.001	0.000	0.000	0.000	0.000
290	D	288	SER	0	0.003	-0.008	53.410	0.000	0.000	0.000	0.000	0.000	0.000
291	D	289	LYS	1	0.809	0.911	51.743	-0.009	-0.009	0.000	0.000	0.000	0.000
292	D	290	CYS	0	-0.044	-0.013	50.130	0.000	0.000	0.000	0.000	0.000	0.000
293	D	291	VAL	0	0.013	0.003	46.603	0.001	0.001	0.000	0.000	0.000	0.000
294	D	292	CYS	0	-0.033	-0.006	47.999	0.000	0.000	0.000	0.000	0.000	0.000
295	D	293	SER	0	0.024	0.022	46.029	-0.001	-0.001	0.000	0.000	0.000	0.000
296	D	294	VAL	0	-0.025	-0.011	44.762	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	295	ILE	0	0.020	0.015	43.117	0.002	0.002	0.000	0.000	0.000	0.000
298	D	296	ASP	-1	-0.769	-0.893	41.924	-0.001	-0.001	0.000	0.000	0.000	0.000
299	D	297	LEU	0	0.018	0.010	43.034	0.000	0.000	0.000	0.000	0.000	0.000
300	D	298	LEU	0	-0.018	-0.002	45.491	-0.002	-0.002	0.000	0.000	0.000	0.000
301	D	299	LEU	0	-0.012	-0.005	47.029	0.001	0.001	0.000	0.000	0.000	0.000
302	D	300	ASP	-1	-0.777	-0.877	50.457	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	301	ASP	-1	-0.817	-0.911	46.362	0.006	0.006	0.000	0.000	0.000	0.000
304	D	302	PHE	0	-0.020	-0.011	49.792	0.001	0.001	0.000	0.000	0.000	0.000
305	D	303	VAL	0	-0.004	-0.006	51.139	0.001	0.001	0.000	0.000	0.000	0.000
306	D	304	GLU	-1	-0.889	-0.923	51.476	0.008	0.008	0.000	0.000	0.000	0.000
307	D	305	ILE	0	-0.002	0.002	48.363	0.001	0.001	0.000	0.000	0.000	0.000
308	D	306	ILE	0	-0.054	-0.025	53.026	0.001	0.001	0.000	0.000	0.000	0.000
309	D	307	LYS	1	0.885	0.941	55.959	-0.004	-0.004	0.000	0.000	0.000	0.000
310	D	308	SER	0	-0.058	-0.009	55.024	0.000	0.000	0.000	0.000	0.000	0.000
311	D	309	GLN	0	-0.056	-0.020	54.116	0.002	0.002	0.000	0.000	0.000	0.000
312	D	310	ASP	-1	-0.835	-0.918	58.294	0.012	0.012	0.000	0.000	0.000	0.000
313	D	311	LEU	0	0.037	-0.003	61.457	0.001	0.001	0.000	0.000	0.000	0.000
314	D	312	SER	0	-0.036	-0.024	63.645	0.000	0.000	0.000	0.000	0.000	0.000
315	D	313	VAL	0	-0.085	-0.034	61.445	0.000	0.000	0.000	0.000	0.000	0.000
316	D	314	VAL	0	0.031	0.029	63.927	0.000	0.000	0.000	0.000	0.000	0.000
317	D	315	SER	0	0.006	-0.015	60.206	0.000	0.000	0.000	0.000	0.000	0.000
318	D	316	LYS	1	0.830	0.926	57.627	-0.014	-0.014	0.000	0.000	0.000	0.000
319	D	317	VAL	0	0.004	-0.009	51.418	0.000	0.000	0.000	0.000	0.000	0.000
320	D	318	VAL	0	-0.034	-0.012	51.932	0.001	0.001	0.000	0.000	0.000	0.000
321	D	319	LYS	1	0.876	0.960	48.010	-0.026	-0.026	0.000	0.000	0.000	0.000
322	D	320	VAL	0	0.045	0.025	46.941	-0.001	-0.001	0.000	0.000	0.000	0.000
323	D	321	THR	0	0.003	-0.013	42.363	0.001	0.001	0.000	0.000	0.000	0.000
324	D	322	ILE	0	-0.001	-0.005	41.549	-0.002	-0.002	0.000	0.000	0.000	0.000
325	D	323	ASP	-1	-0.791	-0.854	37.160	0.020	0.020	0.000	0.000	0.000	0.000
326	D	324	TYR	0	-0.027	-0.034	35.125	0.004	0.004	0.000	0.000	0.000	0.000
327	D	325	THR	0	0.027	0.011	38.261	0.004	0.004	0.000	0.000	0.000	0.000
328	D	326	GLU	-1	-0.851	-0.891	40.170	0.025	0.025	0.000	0.000	0.000	0.000
329	D	327	ILE	0	-0.019	-0.007	41.425	0.001	0.001	0.000	0.000	0.000	0.000
330	D	328	SER	0	-0.020	-0.022	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	329	PHE	0	0.034	0.016	47.244	0.000	0.000	0.000	0.000	0.000	0.000
332	D	330	MET	0	-0.054	-0.008	51.020	0.001	0.001	0.000	0.000	0.000	0.000
333	D	331	LEU	0	-0.018	-0.006	54.170	-0.001	-0.001	0.000	0.000	0.000	0.000
334	D	332	TRP	0	0.009	0.002	57.244	0.001	0.001	0.000	0.000	0.000	0.000
335	D	333	CYS	0	-0.016	0.023	60.661	-0.001	-0.001	0.000	0.000	0.000	0.000
336	D	334	LYS	1	0.819	0.890	63.638	-0.008	-0.008	0.000	0.000	0.000	0.000
337	D	335	ASP	-1	-0.847	-0.927	67.267	0.007	0.007	0.000	0.000	0.000	0.000
338	D	336	GLY	0	-0.001	0.010	67.617	0.000	0.000	0.000	0.000	0.000	0.000
339	D	337	HIS	1	0.807	0.915	65.511	-0.008	-0.008	0.000	0.000	0.000	0.000
340	D	338	VAL	0	0.035	0.011	59.073	0.001	0.001	0.000	0.000	0.000	0.000
341	D	339	GLU	-1	-0.852	-0.927	62.224	0.008	0.008	0.000	0.000	0.000	0.000
342	D	340	THR	0	-0.023	-0.034	57.048	-0.001	-0.001	0.000	0.000	0.000	0.000
343	D	341	PHE	0	0.055	0.004	52.853	0.001	0.001	0.000	0.000	0.000	0.000
344	D	342	TYR	0	0.019	0.032	51.682	-0.001	-0.001	0.000	0.000	0.000	0.000
345	D	343	PRO	0	0.021	0.015	47.019	0.001	0.001	0.000	0.000	0.000	0.000
346	D	344	LYS	1	0.816	0.877	48.762	-0.027	-0.027	0.000	0.000	0.000	0.000
347	D	345	LEU	-1	-0.854	-0.906	46.111	0.029	0.029	0.000	0.000	0.000	0.000

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