FMO DATABASE

FMODB ID: 9Y1Y2

Calculation Name: 7KRX-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-amino-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: Y41

PDB ID: 7KRX

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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:

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	319
LigandResidueName	Y41
LigandFragmentNumber	319
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4551365.951727
FMO2-HF: Nuclear repulsion	4425065.239832
FMO2-HF: Total energy	-126300.711894
FMO2-MP2: Total energy	-126661.818135

3D Structure

Snapshot

Ligand structure

Y41

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.
-127.630	-91.214	60.934	-28.016	-69.336	0.064

Interactive mode: IFIE and PIEDA for fragment #319(A:501:Y41 )

Summations of interaction energy for fragment #319(A:501:Y41 )

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.
-127.63	-91.214	60.934	-28.016	-69.336	-0.064

Interaction energy analysis for fragmet #319(A:501:Y41 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.033

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].
1	A	5	ILE	0	-0.036	-0.024	40.470	0.004	0.004	0.000	0.000	0.000	0.000
2	A	6	LYS	1	0.916	0.962	43.352	0.173	0.173	0.000	0.000	0.000	0.000
3	A	7	VAL	0	-0.011	0.010	37.674	0.000	0.000	0.000	0.000	0.000	0.000
4	A	8	PHE	0	0.016	0.005	36.767	0.005	0.005	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.026	0.028	34.305	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.009	0.005	30.430	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.054	0.029	27.679	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.756	-0.884	27.477	-0.504	-0.504	0.000	0.000	0.000	0.000
9	A	13	ASN	0	-0.101	-0.058	28.856	0.008	0.008	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.036	-0.002	30.473	0.006	0.006	0.000	0.000	0.000	0.000
11	A	15	ASN	0	0.000	-0.004	33.427	0.029	0.029	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.038	-0.009	34.288	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	17	HIS	1	0.833	0.903	34.945	0.350	0.350	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.021	-0.008	38.852	0.002	0.002	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.019	-0.008	38.465	0.012	0.012	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.032	-0.021	41.549	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	VAL	0	0.003	0.022	39.144	0.001	0.001	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.783	-0.875	42.465	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.016	-0.009	42.317	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.086	-0.064	42.790	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	MET	0	0.015	0.012	41.079	0.007	0.007	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.020	-0.025	35.801	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	27	TYR	0	0.067	0.010	34.120	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.025	-0.010	33.440	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.076	-0.038	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	30	GLN	0	-0.031	-0.002	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.027	-0.006	34.367	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.041	0.048	32.541	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	33	PRO	0	-0.043	-0.041	27.414	0.006	0.006	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.019	0.013	29.459	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	35	TYR	0	-0.039	-0.028	24.386	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.021	0.010	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.831	-0.910	26.970	-0.315	-0.315	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.061	0.023	23.449	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.079	-0.028	23.574	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.803	-0.888	25.094	-0.288	-0.288	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.011	-0.010	26.942	0.030	0.030	0.000	0.000	0.000	0.000
38	A	42	THR	0	0.034	0.003	28.447	0.012	0.012	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.910	0.944	29.533	0.152	0.152	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.022	0.001	31.923	0.019	0.019	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.889	0.950	35.026	0.095	0.095	0.000	0.000	0.000	0.000
42	A	46	PRO	0	0.010	0.004	38.069	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.028	0.023	37.111	0.013	0.013	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.039	0.002	40.153	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.017	-0.005	39.324	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	HIS	0	0.016	0.012	35.064	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.838	-0.926	38.435	-0.177	-0.177	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.027	-0.013	40.599	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.871	0.926	31.597	0.276	0.276	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.023	-0.016	31.984	0.014	0.014	0.000	0.000	0.000	0.000
51	A	55	PHE	0	-0.074	-0.037	31.508	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	TYR	0	0.023	0.010	26.683	0.011	0.011	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.005	-0.007	29.443	0.022	0.022	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.010	-0.003	25.534	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.019	0.015	27.373	0.026	0.026	0.000	0.000	0.000	0.000
56	A	60	ASN	0	0.021	0.025	30.551	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.838	-0.912	33.569	-0.296	-0.296	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.808	-0.903	33.955	-0.386	-0.386	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.010	-0.006	34.063	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.014	0.011	32.102	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.810	0.876	29.790	0.336	0.336	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.002	0.008	29.489	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.767	-0.891	30.540	-0.410	-0.410	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.030	-0.020	26.530	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.045	-0.018	24.390	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.906	-0.951	26.150	-0.535	-0.535	0.000	0.000	0.000	0.000
67	A	71	TYR	0	-0.026	-0.035	26.135	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.055	-0.065	21.782	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.025	0.003	21.475	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.010	-0.001	19.398	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.008	-0.017	21.985	0.030	0.030	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.806	-0.852	18.260	-0.841	-0.841	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.008	-0.017	21.640	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.041	-0.037	18.510	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.015	0.020	17.157	0.018	0.018	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.045	0.032	19.708	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.036	0.021	21.535	0.006	0.006	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.833	0.893	14.231	1.239	1.239	0.000	0.000	0.000	0.000
79	A	83	TYR	0	0.011	-0.011	17.416	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.030	0.004	18.694	0.039	0.039	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.010	-0.019	17.651	0.069	0.069	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.011	0.010	15.250	0.056	0.056	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.040	0.033	16.780	0.048	0.048	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.016	-0.010	19.783	0.063	0.063	0.000	0.000	0.000	0.000
85	A	89	HIS	0	-0.029	-0.018	16.542	0.139	0.139	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.050	0.025	15.406	0.073	0.073	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.844	0.930	17.878	0.375	0.375	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.838	0.902	20.485	0.313	0.313	0.000	0.000	0.000	0.000
89	A	93	TRP	0	-0.054	-0.024	12.330	0.017	0.017	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.858	0.917	19.249	0.303	0.303	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.042	-0.008	17.370	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	96	PRO	0	-0.010	0.012	20.111	0.020	0.020	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.035	0.007	21.783	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.010	-0.008	19.539	0.060	0.060	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.002	0.004	20.916	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.008	-0.005	22.761	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.002	0.015	17.958	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.019	0.028	20.536	0.083	0.083	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.031	0.010	16.711	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.018	-0.023	13.575	0.023	0.023	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.877	0.956	16.167	0.125	0.125	0.000	0.000	0.000	0.000
102	A	106	TRP	0	0.062	0.034	10.560	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.012	-0.025	13.572	0.094	0.094	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.852	-0.913	12.449	-0.373	-0.373	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.035	-0.035	7.181	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.008	-0.001	7.617	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.044	0.033	6.757	-0.474	-0.474	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.043	0.024	5.483	-0.320	-0.320	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.015	0.014	7.604	-0.217	-0.217	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.021	0.016	10.481	0.037	0.037	0.000	0.000	0.000	0.000
111	A	115	THR	0	0.026	0.014	7.690	0.143	0.143	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.029	0.020	10.450	0.056	0.056	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.005	-0.007	11.589	0.167	0.167	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.019	-0.020	13.440	0.135	0.135	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.005	-0.016	11.618	0.126	0.126	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.009	0.005	14.172	0.139	0.139	0.000	0.000	0.000	0.000
117	A	121	GLN	0	-0.098	-0.046	16.714	0.213	0.213	0.000	0.000	0.000	0.000
118	A	122	GLN	0	0.016	0.033	17.033	0.101	0.101	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.062	-0.026	15.085	0.054	0.054	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.926	-0.956	19.112	-0.789	-0.789	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.012	-0.012	16.766	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	126	LYS	1	1.007	1.011	21.394	0.798	0.798	0.000	0.000	0.000	0.000
123	A	127	PHE	0	-0.007	-0.011	17.022	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.010	-0.018	21.917	0.140	0.140	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.039	0.019	20.219	0.060	0.060	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.014	0.011	23.497	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.029	0.037	22.659	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.033	-0.018	17.410	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	133	GLN	0	0.030	0.017	21.434	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.824	-0.892	24.259	-0.609	-0.609	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.026	-0.020	21.835	0.033	0.033	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.045	-0.031	19.961	0.033	0.033	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.007	0.003	22.614	0.019	0.019	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.816	0.885	25.127	0.528	0.528	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.017	0.004	20.667	0.029	0.029	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.876	0.952	22.122	0.872	0.872	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.044	-0.013	23.808	0.040	0.040	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.005	0.000	24.627	0.048	0.048	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.895	-0.907	24.288	-0.438	-0.438	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.058	0.014	19.404	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.013	0.014	19.239	-0.086	-0.086	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.064	0.035	19.032	-0.076	-0.076	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.087	0.055	18.110	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	148	CYS	0	-0.021	-0.010	14.739	-0.146	-0.146	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.032	-0.014	14.755	-0.149	-0.149	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.001	0.010	15.993	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	151	ILE	0	0.035	0.024	11.482	-0.117	-0.117	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.046	-0.022	9.963	-0.236	-0.236	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.039	0.021	11.972	-0.140	-0.140	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.043	-0.059	13.934	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	155	CYS	0	-0.089	-0.030	8.554	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	156	ASN	0	-0.085	-0.045	8.704	-0.197	-0.197	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.846	0.936	3.706	4.214	4.411	0.001	-0.023	-0.175	0.000
154	A	158	THR	0	-0.036	-0.030	9.054	0.337	0.337	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.003	-0.018	9.923	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.021	0.019	10.015	0.120	0.120	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.822	-0.880	5.967	-1.496	-1.496	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.007	0.002	2.525	-1.368	-0.462	0.341	-0.269	-0.978	0.000
159	A	163	GLY	0	0.023	0.000	2.759	-4.207	-2.200	1.421	-1.107	-2.321	-0.008
160	A	164	ASP	-1	-0.735	-0.845	1.829	-40.366	-36.796	16.663	-7.649	-12.584	-0.072
161	A	165	VAL	0	0.014	0.001	4.066	0.258	0.908	0.045	-0.081	-0.614	0.002
162	A	166	ARG	1	0.886	0.925	3.148	13.386	14.495	0.027	-0.175	-0.961	0.000
163	A	167	GLU	-1	-0.839	-0.918	2.019	-32.051	-30.613	7.698	-4.212	-4.924	-0.060
164	A	168	THR	0	-0.003	-0.012	6.128	1.818	1.818	0.000	0.000	0.000	0.000
165	A	169	MET	0	-0.050	-0.030	8.347	0.906	0.906	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.036	0.015	9.039	0.851	0.851	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.022	0.011	7.243	0.781	0.781	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.009	-0.005	11.279	0.493	0.493	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.006	-0.013	12.390	0.299	0.299	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.033	-0.014	11.784	0.418	0.418	0.000	0.000	0.000	0.000
171	A	175	HIS	0	-0.042	-0.017	14.726	0.294	0.294	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.031	-0.010	18.376	0.137	0.137	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.109	-0.059	20.248	0.018	0.018	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.055	0.012	18.107	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.822	-0.898	22.647	-0.877	-0.877	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.028	-0.031	25.018	0.020	0.020	0.000	0.000	0.000	0.000
177	A	181	CYS	0	-0.054	-0.002	22.009	0.021	0.021	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.768	0.861	23.755	0.570	0.570	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.868	0.954	15.007	1.207	1.207	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.012	0.020	22.027	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.013	-0.001	17.692	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.000	-0.012	22.244	0.007	0.007	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.013	-0.020	20.712	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.007	0.001	23.314	0.017	0.017	0.000	0.000	0.000	0.000
185	A	189	CYS	0	-0.078	-0.030	24.636	0.028	0.028	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.945	0.965	26.330	0.041	0.041	0.000	0.000	0.000	0.000
187	A	191	THR	0	0.058	0.017	28.601	0.006	0.006	0.000	0.000	0.000	0.000
188	A	192	CYS	0	-0.042	-0.070	27.395	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.031	0.029	29.109	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	194	GLN	0	0.002	0.001	27.871	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.018	0.015	26.045	0.009	0.009	0.000	0.000	0.000	0.000
192	A	196	GLN	0	0.021	0.013	25.095	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	197	THR	0	-0.043	-0.006	21.503	0.018	0.018	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.002	-0.013	23.616	0.008	0.008	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.003	0.001	17.366	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.907	0.941	21.261	0.812	0.812	0.000	0.000	0.000	0.000
197	A	201	GLY	0	0.067	0.051	20.456	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.095	0.038	14.058	0.013	0.013	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.901	-0.936	15.170	-1.435	-1.435	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.075	-0.038	16.257	0.072	0.072	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.011	0.007	15.143	0.103	0.103	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.027	0.004	9.145	0.029	0.029	0.000	0.000	0.000	0.000
203	A	207	TYR	0	-0.005	-0.004	11.620	0.174	0.174	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.013	0.004	2.919	-1.223	-0.564	0.178	-0.170	-0.668	0.001
205	A	209	GLY	0	-0.027	-0.028	8.055	0.280	0.280	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.043	-0.033	9.273	0.388	0.388	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.062	0.053	7.305	-0.269	-0.269	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.003	0.019	11.302	-0.140	-0.140	0.000	0.000	0.000	0.000
209	A	213	TYR	0	0.013	-0.037	15.187	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.836	-0.925	17.321	-0.325	-0.325	0.000	0.000	0.000	0.000
211	A	215	GLN	0	-0.047	-0.032	16.868	0.046	0.046	0.000	0.000	0.000	0.000
212	A	216	PHE	0	-0.004	-0.006	15.571	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.871	0.947	18.125	0.492	0.492	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.848	0.931	21.554	0.260	0.260	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.034	0.030	20.276	0.042	0.042	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.062	-0.026	15.175	0.048	0.048	0.000	0.000	0.000	0.000
217	A	221	GLN	0	-0.025	-0.031	16.627	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.024	0.002	14.614	0.009	0.009	0.000	0.000	0.000	0.000
219	A	223	PRO	0	0.076	0.031	14.990	0.033	0.033	0.000	0.000	0.000	0.000
220	A	224	CYS	0	-0.085	-0.060	17.895	-0.079	-0.079	0.000	0.000	0.000	0.000
221	A	225	THR	0	0.024	-0.005	21.052	0.008	0.008	0.000	0.000	0.000	0.000
222	A	226	CYM	-1	-0.783	-0.807	23.252	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	227	NME	0	-0.028	0.019	22.803	0.030	0.030	0.000	0.000	0.000	0.000
224	A	228	ACE	0	0.076	-0.006	22.049	0.005	0.005	0.000	0.000	0.000	0.000
225	A	229	GLN	0	-0.131	-0.066	17.399	0.005	0.005	0.000	0.000	0.000	0.000
226	A	230	ALA	0	-0.006	0.013	20.212	0.010	0.010	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.008	-0.007	20.338	0.030	0.030	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.942	1.001	15.625	0.733	0.733	0.000	0.000	0.000	0.000
229	A	233	TYR	0	0.071	0.034	19.470	0.015	0.015	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.043	-0.005	19.847	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	235	VAL	0	0.002	-0.007	21.972	0.039	0.039	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.001	-0.018	24.471	0.037	0.037	0.000	0.000	0.000	0.000
233	A	237	GLN	0	-0.009	-0.002	19.579	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.802	-0.881	23.676	-0.503	-0.503	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.020	-0.013	19.916	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	240	PRO	0	0.055	0.030	21.557	0.033	0.033	0.000	0.000	0.000	0.000
237	A	241	PHE	0	-0.016	-0.004	15.227	0.035	0.035	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.009	0.014	16.053	0.005	0.005	0.000	0.000	0.000	0.000
239	A	243	MET	0	-0.062	-0.011	7.603	0.108	0.108	0.000	0.000	0.000	0.000
240	A	244	MET	0	-0.043	-0.004	11.418	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	245	SER	0	0.039	-0.007	6.193	0.101	0.101	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.026	-0.022	6.110	0.227	0.227	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.005	0.016	2.626	-3.607	-0.683	1.283	-1.035	-3.172	0.011
244	A	248	PRO	0	-0.011	0.005	2.393	-6.975	-3.551	5.366	-1.573	-7.218	0.016
245	A	249	ALA	0	0.027	0.026	4.847	0.396	0.526	-0.001	-0.023	-0.107	0.000
246	A	250	GLN	0	-0.038	-0.025	8.650	-0.358	-0.358	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.021	0.010	10.729	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.866	-0.923	12.530	0.126	0.126	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.013	0.002	12.094	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.829	0.894	16.036	0.074	0.074	0.000	0.000	0.000	0.000
251	A	255	HIS	0	0.010	-0.003	19.754	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.023	0.015	21.103	0.027	0.027	0.000	0.000	0.000	0.000
253	A	257	THR	0	-0.073	-0.047	19.501	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	258	PHE	0	-0.016	-0.006	14.604	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.048	-0.014	16.796	0.053	0.053	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.023	-0.013	13.205	0.096	0.096	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.002	0.004	10.330	-0.069	-0.069	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.002	-0.009	5.572	0.349	0.349	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.796	-0.877	6.793	0.212	0.212	0.000	0.000	0.000	0.000
260	A	264	TYR	0	-0.044	-0.035	2.609	-9.769	-2.727	4.318	-2.495	-8.866	-0.022
261	A	265	THR	0	-0.008	-0.001	4.959	0.810	0.919	-0.001	-0.003	-0.105	0.000
262	A	266	GLY	0	0.016	0.004	5.914	0.033	0.033	0.000	0.000	0.000	0.000
263	A	267	ASN	0	0.000	-0.006	3.864	-0.914	-0.470	0.002	-0.139	-0.306	-0.001
264	A	268	TYR	0	0.054	0.032	2.398	-11.181	-1.670	5.681	-3.636	-11.556	0.015
265	A	269	GLN	0	-0.005	0.001	1.867	-20.996	-20.564	14.046	-6.087	-8.391	0.062
266	A	270	CYS	0	-0.068	-0.049	3.314	-5.511	-6.400	0.040	2.212	-1.363	0.001
267	A	271	GLY	0	0.003	0.026	4.429	-2.218	-2.014	-0.001	-0.011	-0.192	0.000
268	A	272	HIS	0	-0.067	-0.062	5.206	-1.002	-1.002	0.000	0.000	0.000	0.000
269	A	273	TYR	0	0.020	0.008	2.454	-2.687	-0.898	1.604	-0.879	-2.513	-0.004
270	A	274	LYS	1	0.859	0.926	6.846	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	HIS	0	0.026	0.016	8.843	-0.417	-0.417	0.000	0.000	0.000	0.000
272	A	276	ILE	0	-0.009	0.009	11.460	0.221	0.221	0.000	0.000	0.000	0.000
273	A	277	THR	0	-0.012	-0.045	13.775	-0.123	-0.123	0.000	0.000	0.000	0.000
274	A	278	SER	0	0.024	0.021	16.648	0.124	0.124	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.835	0.919	19.553	0.515	0.515	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.772	-0.878	22.805	-0.267	-0.267	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.036	-0.013	23.184	0.046	0.046	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.066	-0.016	17.610	-0.058	-0.058	0.000	0.000	0.000	0.000
279	A	283	TYR	0	-0.036	-0.052	18.795	0.077	0.077	0.000	0.000	0.000	0.000
280	A	284	CYS	0	-0.016	-0.004	13.502	-0.071	-0.071	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.000	-0.014	14.819	0.088	0.088	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.825	-0.894	13.323	-0.200	-0.200	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.092	0.038	14.211	0.094	0.094	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.048	-0.031	15.919	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.047	-0.007	17.877	0.025	0.025	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.004	0.007	17.861	-0.063	-0.063	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.029	-0.013	18.018	0.068	0.068	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.924	0.963	19.530	0.111	0.111	0.000	0.000	0.000	0.000
289	A	293	SER	0	-0.010	-0.008	19.958	0.037	0.037	0.000	0.000	0.000	0.000
290	A	294	SER	0	0.038	0.015	21.836	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.838	-0.903	20.934	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	296	TYR	0	-0.018	-0.030	11.621	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.881	0.925	15.079	-0.317	-0.317	0.000	0.000	0.000	0.000
294	A	298	GLY	0	0.018	0.015	12.220	0.041	0.041	0.000	0.000	0.000	0.000
295	A	299	PRO	0	0.024	0.024	7.160	-0.070	-0.070	0.000	0.000	0.000	0.000
296	A	300	ILE	0	0.003	0.009	7.073	-0.314	-0.314	0.000	0.000	0.000	0.000
297	A	301	THR	0	-0.039	-0.028	2.524	-1.740	-1.131	2.224	-0.651	-2.182	-0.005
298	A	302	ASP	-1	-0.707	-0.843	4.640	-6.439	-6.288	-0.001	-0.010	-0.140	0.000
299	A	303	VAL	0	-0.047	-0.032	7.438	0.375	0.375	0.000	0.000	0.000	0.000
300	A	304	PHE	0	0.041	0.014	9.794	-0.085	-0.085	0.000	0.000	0.000	0.000
301	A	305	TYR	0	-0.014	-0.040	13.777	0.256	0.256	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.889	0.935	17.338	0.773	0.773	0.000	0.000	0.000	0.000
303	A	307	GLU	-1	-0.797	-0.852	20.770	-0.576	-0.576	0.000	0.000	0.000	0.000
304	A	308	ASN	0	-0.026	-0.014	22.736	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	309	SER	0	0.000	-0.013	25.987	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	310	TYR	0	0.009	0.023	24.700	0.040	0.040	0.000	0.000	0.000	0.000
307	A	311	THR	0	-0.012	-0.022	26.899	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.027	0.003	26.651	0.016	0.016	0.000	0.000	0.000	0.000
309	A	313	THR	0	-0.032	-0.025	28.530	0.003	0.003	0.000	0.000	0.000	0.000
310	A	314	ILE	-1	-0.935	-0.952	26.646	-0.225	-0.225	0.000	0.000	0.000	0.000
311	A	601	HOH	0	-0.034	-0.040	23.429	0.012	0.012	0.000	0.000	0.000	0.000
312	A	602	HOH	0	-0.031	-0.027	31.274	0.002	0.002	0.000	0.000	0.000	0.000
313	A	603	HOH	0	-0.051	-0.031	24.498	0.006	0.006	0.000	0.000	0.000	0.000
314	A	604	HOH	0	-0.044	-0.043	18.670	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	605	HOH	0	-0.012	-0.015	11.817	0.030	0.030	0.000	0.000	0.000	0.000
316	A	606	HOH	0	0.026	0.026	26.684	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	607	HOH	0	-0.011	-0.009	18.494	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	608	HOH	0	-0.004	-0.005	16.336	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #319(A:501:Y41 )