FMO DATABASE

FMODB ID: 591LZ

Calculation Name: 7LLF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[(azetidin-3-yl)amino]-n-[(1r)-1-{3-[5-({[(1r,3s)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

ligand 3-letter code: Y54

PDB ID: 7LLF

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

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	338
LigandResidueName	Y54
LigandFragmentNumber	338
LigandCharge	Y54=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4779076.299774
FMO2-HF: Nuclear repulsion	4647731.320093
FMO2-HF: Total energy	-131344.979681
FMO2-MP2: Total energy	-131718.247953

3D Structure

Snapshot

Ligand structure

Y54

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.
-229.973	-182.906	93.749	-45.315	-95.496	0.296

Interactive mode: IFIE and PIEDA for fragment #338(A:407:Y54 )

Summations of interaction energy for fragment #338(A:407:Y54 )

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.
-229.973	-182.906	93.749	-45.315	-95.496	-0.296

Interaction energy analysis for fragmet #338(A:407:Y54 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.706 / q_NPA : 1.869

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	0	SER	0	0.018	0.007	51.408	0.080	0.080	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.871	-0.904	51.991	-11.127	-11.127	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.013	0.004	49.085	-0.187	-0.187	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.826	0.884	47.690	11.451	11.451	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.005	-0.017	45.804	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.033	0.000	40.436	0.136	0.136	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.915	0.958	43.409	12.400	12.400	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.007	0.003	37.755	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.019	0.009	36.873	0.332	0.332	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.018	0.019	34.225	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.019	0.000	30.365	0.094	0.094	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.030	0.010	27.885	-0.372	-0.372	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.752	-0.861	27.068	-18.971	-18.971	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.089	-0.046	28.565	0.141	0.141	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.047	-0.009	29.899	0.166	0.166	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.041	-0.027	32.806	0.962	0.962	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.048	-0.013	34.265	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.013	-0.012	34.874	0.777	0.777	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.057	-0.028	38.747	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.011	0.014	38.245	0.397	0.397	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.039	-0.027	41.472	0.102	0.102	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.000	0.007	38.957	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.764	-0.884	42.379	-12.516	-12.516	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.017	-0.001	42.351	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.068	-0.042	43.460	0.029	0.029	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.055	-0.024	40.630	-0.262	-0.262	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.048	-0.053	35.652	-0.182	-0.182	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.057	-0.002	33.759	0.209	0.209	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.010	-0.015	33.124	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.094	-0.025	33.898	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	30	GLN	0	0.016	0.011	37.423	0.313	0.313	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.016	0.010	34.190	0.145	0.145	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.026	0.033	32.447	-0.322	-0.322	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.026	-0.036	27.355	0.133	0.133	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.008	0.007	29.419	0.211	0.211	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.050	-0.028	24.316	-0.360	-0.360	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.009	0.018	28.215	0.328	0.328	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.852	-0.932	27.010	-18.357	-18.357	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.035	0.006	23.522	-0.475	-0.475	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.055	-0.014	23.969	-0.430	-0.430	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.809	-0.882	25.105	-19.521	-19.521	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.006	-0.009	27.013	0.312	0.312	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.026	0.006	28.526	0.655	0.655	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.921	0.951	30.681	17.822	17.822	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.024	-0.004	32.269	0.308	0.308	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.896	0.948	34.772	13.496	13.496	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.013	0.015	38.091	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.057	-0.021	37.233	0.067	0.067	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.060	0.004	40.488	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.010	-0.004	38.594	0.052	0.052	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.017	0.021	35.501	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.818	-0.897	38.566	-13.020	-13.020	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.034	-0.012	40.814	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.842	0.924	31.949	16.767	16.767	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.017	0.001	32.486	0.378	0.378	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.050	-0.034	31.650	-0.427	-0.427	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.034	0.013	26.699	0.240	0.240	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.014	0.006	29.482	0.104	0.104	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.001	-0.009	25.247	-0.535	-0.535	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.002	-0.009	27.267	0.496	0.496	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.040	-0.014	30.143	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.812	-0.907	33.099	-15.368	-15.368	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.823	-0.911	33.333	-16.456	-16.456	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.005	0.002	33.409	-0.247	-0.247	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.033	0.019	31.248	-0.489	-0.489	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.792	0.895	29.026	16.464	16.464	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.009	-0.002	28.660	-0.660	-0.660	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.795	-0.897	29.643	-17.128	-17.128	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.038	-0.028	25.812	-0.566	-0.566	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.034	-0.022	23.194	-1.026	-1.026	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.904	-0.949	24.955	-18.527	-18.527	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.033	-0.041	25.461	-0.702	-0.702	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.061	-0.056	20.986	-1.074	-1.074	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.043	-0.005	20.424	-1.521	-1.521	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.010	-0.001	18.145	-0.975	-0.975	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.041	0.014	20.666	0.591	0.591	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.798	-0.851	17.152	-27.956	-27.956	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.015	0.002	20.107	0.144	0.144	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.053	-0.043	18.222	0.084	0.084	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.004	-0.003	16.245	-0.421	-0.421	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.041	0.016	19.187	-0.742	-0.742	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.043	0.024	21.614	0.234	0.234	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.821	0.893	14.138	32.194	32.194	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.019	-0.007	17.309	-0.801	-0.801	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.014	0.015	18.919	0.132	0.132	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.009	-0.003	17.135	0.511	0.511	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.013	-0.002	15.410	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.038	0.016	16.958	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.047	-0.019	19.745	1.138	1.138	0.000	0.000	0.000	0.000
90	A	89	HIS	0	-0.029	-0.020	16.619	0.954	0.954	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.020	-0.002	15.391	0.712	0.712	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.880	0.943	17.966	21.383	21.383	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.891	0.949	20.406	22.607	22.607	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.048	-0.018	12.193	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.925	0.954	19.054	22.315	22.315	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.045	0.002	16.739	-1.481	-1.481	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.014	0.009	19.019	0.807	0.807	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.111	0.062	20.886	-1.370	-1.370	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.005	0.002	19.653	0.732	0.732	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.050	0.011	21.064	0.201	0.201	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.021	0.008	24.038	0.308	0.308	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.033	0.006	18.867	0.314	0.314	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.010	-0.013	19.290	0.280	0.280	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.001	-0.005	16.123	-1.878	-1.878	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.003	-0.012	12.845	1.040	1.040	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.915	0.976	14.802	23.143	23.143	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.035	0.030	9.422	1.143	1.143	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.023	0.003	12.721	1.964	1.964	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.839	-0.909	12.025	-31.488	-31.488	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.024	-0.016	6.759	-1.617	-1.617	0.000	0.000	0.000	0.000
111	A	110	ASN	0	0.055	0.032	7.445	-4.066	-4.066	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.003	0.011	6.694	-0.820	-0.820	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.035	0.017	4.433	-0.609	-0.410	-0.001	-0.015	-0.183	0.000
114	A	113	LEU	0	0.032	0.018	6.537	0.618	0.618	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.024	-0.011	9.940	1.803	1.803	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.019	0.001	8.521	1.725	1.725	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.023	9.931	1.027	1.027	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.017	0.002	11.569	1.760	1.760	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.039	-0.024	13.932	1.849	1.849	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.003	-0.012	11.960	1.201	1.201	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.006	-0.004	14.361	1.425	1.425	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.056	-0.021	16.711	2.469	2.469	0.000	0.000	0.000	0.000
123	A	122	GLN	0	0.002	0.023	17.236	0.560	0.560	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.091	-0.040	15.129	0.713	0.713	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.892	-0.932	19.281	-21.836	-21.836	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.003	-0.011	17.126	-0.556	-0.556	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.901	0.946	21.378	22.150	22.150	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.028	0.009	16.263	-0.359	-0.359	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.041	0.017	20.421	1.736	1.736	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.053	0.027	19.098	0.735	0.735	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.040	0.030	22.407	-0.581	-0.581	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.042	0.042	21.817	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.063	-0.043	16.923	-0.450	-0.450	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.080	-0.045	21.058	0.285	0.285	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.780	-0.863	24.108	-20.138	-20.138	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.054	-0.032	21.631	0.192	0.192	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.021	-0.015	20.172	-0.277	-0.277	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.001	0.000	22.314	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.864	0.904	25.056	20.072	20.072	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.004	-0.008	20.017	0.115	0.115	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.885	0.953	22.146	22.375	22.375	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.028	-0.002	23.482	0.140	0.140	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.003	0.004	23.208	0.627	0.627	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.919	-0.920	23.812	-19.771	-19.771	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.042	0.005	18.604	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.006	0.018	18.896	-1.229	-1.229	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.068	0.045	19.057	-1.074	-1.074	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.049	0.039	17.148	-0.864	-0.864	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.019	-0.016	14.620	-1.702	-1.702	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.008	0.012	14.361	-1.757	-1.757	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.026	0.017	15.986	-1.069	-1.069	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.002	0.008	11.516	-1.351	-1.351	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.016	-0.001	9.946	-2.244	-2.244	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.015	0.022	11.925	-1.649	-1.649	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.011	-0.043	13.297	-0.539	-0.539	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.081	-0.038	8.050	-1.314	-1.314	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.094	-0.043	8.326	-3.198	-3.198	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.842	0.940	4.846	64.389	64.389	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.012	-0.012	8.762	4.474	4.474	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.006	-0.006	9.658	-1.867	-1.867	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.010	0.003	10.337	1.033	1.033	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.893	-0.920	5.123	-55.308	-55.308	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.012	-0.008	2.247	-1.761	-0.470	1.478	-0.574	-2.195	-0.002
164	A	163	GLY	0	0.046	0.018	2.570	-9.385	-7.221	2.038	-1.540	-2.662	-0.018
165	A	164	ASP	-1	-0.772	-0.873	1.843	-124.543	-122.158	21.001	-8.146	-15.240	-0.078
166	A	165	VAL	0	0.028	0.001	3.914	2.917	3.613	0.106	0.112	-0.914	0.002
167	A	166	ARG	1	0.870	0.914	4.352	73.416	73.844	0.000	-0.020	-0.407	0.000
168	A	167	GLU	-1	-0.830	-0.887	1.616	-139.721	-142.660	18.583	-9.764	-5.879	-0.104
169	A	168	THR	0	0.003	-0.008	5.148	8.529	8.645	-0.001	-0.004	-0.111	0.000
170	A	169	MET	0	-0.014	-0.012	7.889	4.807	4.807	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.019	0.002	7.676	3.877	3.877	0.000	0.000	0.000	0.000
172	A	171	TYR	0	0.007	-0.006	5.712	5.627	5.627	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.028	-0.021	10.157	3.589	3.589	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.025	-0.038	12.456	2.363	2.363	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.010	-0.001	10.877	3.513	3.513	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.008	0.025	13.869	2.764	2.764	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.037	-0.020	16.972	1.370	1.370	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.054	-0.024	19.070	-0.148	-0.148	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.029	-0.010	17.163	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.811	-0.885	21.284	-23.374	-23.374	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.035	-0.027	23.746	0.225	0.225	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.074	-0.008	21.086	0.166	0.166	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.832	0.885	22.633	20.220	20.220	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.815	0.920	15.573	31.139	31.139	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.007	0.012	22.818	0.010	0.010	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.006	0.001	19.125	-0.306	-0.306	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.038	0.008	23.575	0.687	0.687	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.021	0.014	21.971	-0.932	-0.932	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.004	0.004	24.611	0.936	0.936	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.032	-0.011	25.864	-0.581	-0.581	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.959	0.968	27.641	20.318	20.318	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.017	0.013	29.454	0.279	0.279	0.000	0.000	0.000	0.000
193	A	192	CYS	0	0.008	-0.010	28.193	0.147	0.147	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.085	0.057	30.326	0.387	0.387	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.011	-0.015	29.146	-1.080	-1.080	0.000	0.000	0.000	0.000
196	A	195	GLN	0	0.020	0.018	26.070	-0.141	-0.141	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.001	-0.008	26.741	-0.658	-0.658	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.011	0.000	21.920	0.213	0.213	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.020	-0.014	24.359	0.057	0.057	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.006	0.009	17.807	-0.264	-0.264	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.894	0.931	20.275	23.444	23.444	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.048	0.039	18.885	-0.969	-0.969	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.042	0.006	12.336	-0.306	-0.306	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.899	-0.955	14.219	-33.303	-33.303	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.036	-0.020	15.548	-0.153	-0.153	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.040	0.027	15.305	0.698	0.698	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.025	0.017	8.995	-0.840	-0.840	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.021	0.019	11.574	2.608	2.608	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.034	0.012	4.326	-1.501	-1.258	0.000	-0.013	-0.230	0.000
210	A	209	GLY	0	-0.020	-0.025	9.509	2.065	2.065	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.064	-0.038	10.344	1.244	1.244	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.075	0.049	7.483	0.118	0.118	0.000	0.000	0.000	0.000
213	A	212	SER	0	-0.045	0.005	11.410	1.912	1.912	0.000	0.000	0.000	0.000
214	A	213	TYR	0	0.018	-0.043	15.282	-0.108	-0.108	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.832	-0.931	17.410	-23.243	-23.243	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.038	-0.031	16.621	1.030	1.030	0.000	0.000	0.000	0.000
217	A	216	PHE	0	-0.014	-0.007	16.916	0.577	0.577	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.872	0.959	18.840	25.034	25.034	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.911	0.970	21.386	24.817	24.817	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.019	0.009	21.791	0.955	0.955	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.041	-0.011	16.480	-0.535	-0.535	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.033	-0.028	18.221	1.075	1.075	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.016	-0.009	15.648	-1.854	-1.854	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.039	0.027	15.789	1.374	1.374	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.050	-0.018	18.782	-0.135	-0.135	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.081	0.023	21.648	-0.539	-0.539	0.000	0.000	0.000	0.000
227	A	226	CYS	0	-0.071	-0.027	23.243	0.092	0.092	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.075	0.050	22.544	0.402	0.402	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.918	0.963	23.078	19.961	19.961	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.015	-0.008	18.096	-0.287	-0.287	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.007	-0.001	21.371	1.085	1.085	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.029	-0.008	21.151	-0.814	-0.814	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.944	0.977	16.119	32.325	32.325	0.000	0.000	0.000	0.000
234	A	233	TYR	0	0.015	0.002	20.881	-0.499	-0.499	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.022	0.002	20.274	0.095	0.095	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.002	-0.004	22.971	0.542	0.542	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.041	0.015	25.171	0.549	0.549	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.027	-0.012	19.980	-1.426	-1.426	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.783	-0.868	23.910	-19.782	-19.782	0.000	0.000	0.000	0.000
240	A	239	SER	0	0.016	-0.012	20.170	-0.294	-0.294	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.032	0.026	20.924	0.250	0.250	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.025	-0.010	15.330	0.045	0.045	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.007	0.012	16.352	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.025	0.001	7.702	0.396	0.396	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.082	-0.024	11.447	-0.222	-0.222	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.033	-0.017	5.988	-0.373	-0.373	0.000	0.000	0.000	0.000
247	A	246	ALA	0	-0.001	-0.017	6.003	2.935	2.935	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.002	0.006	3.157	-4.633	-2.963	0.159	-0.524	-1.305	0.005
249	A	248	PRO	0	-0.013	0.003	2.541	-3.924	0.645	4.437	-1.780	-7.226	0.007
250	A	249	ALA	0	0.024	0.017	2.648	-9.981	-7.393	1.301	-1.568	-2.320	-0.020
251	A	250	GLN	0	-0.031	-0.018	3.477	-4.395	-3.477	0.013	-0.257	-0.673	-0.002
252	A	251	TYR	0	-0.005	-0.012	5.317	2.813	2.850	-0.001	-0.002	-0.034	0.000
253	A	252	GLU	-1	-0.817	-0.883	8.688	-28.132	-28.132	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.033	-0.011	11.777	0.599	0.599	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.970	0.986	14.256	26.972	26.972	0.000	0.000	0.000	0.000
256	A	255	HIS	0	0.004	-0.009	18.024	-0.406	-0.406	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.029	0.017	20.824	0.594	0.594	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.085	-0.051	18.739	0.114	0.114	0.000	0.000	0.000	0.000
259	A	258	PHE	0	-0.041	-0.020	15.073	-0.805	-0.805	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.026	-0.005	17.073	1.265	1.265	0.000	0.000	0.000	0.000
261	A	260	CYS	0	-0.002	-0.003	13.100	1.173	1.173	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.005	0.006	10.858	-0.357	-0.357	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.014	0.011	6.401	2.531	2.531	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.813	-0.890	6.730	-47.143	-47.143	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.012	-0.013	2.558	-7.629	-1.606	4.924	-2.526	-8.420	-0.025
266	A	265	THR	0	-0.034	-0.025	4.062	-7.762	-7.214	0.001	-0.092	-0.457	0.000
267	A	266	GLY	0	0.060	0.033	3.519	2.715	3.180	0.003	-0.122	-0.345	0.000
268	A	267	ASN	0	0.031	-0.002	2.219	-38.666	-33.994	4.531	-3.410	-5.792	-0.043
269	A	268	TYR	0	0.057	0.025	2.542	-15.084	-3.114	5.982	-3.886	-14.067	0.005
270	A	269	GLN	0	0.010	-0.010	1.947	-11.666	-12.475	20.536	-6.608	-13.119	0.040
271	A	270	CYS	0	-0.060	-0.028	3.163	-0.910	-1.562	0.078	1.770	-1.196	0.002
272	A	271	GLY	0	-0.013	0.009	3.349	1.198	1.564	0.004	-0.060	-0.310	0.000
273	A	272	HIS	0	-0.008	-0.024	5.090	0.896	1.006	-0.001	-0.004	-0.106	0.000
274	A	273	TYR	0	-0.003	-0.016	2.341	-8.263	-6.031	1.607	-1.015	-2.825	-0.009
275	A	274	LYS	1	0.838	0.929	7.283	42.094	42.094	0.000	0.000	0.000	0.000
276	A	275	HIS	0	0.043	0.025	10.051	-3.806	-3.806	0.000	0.000	0.000	0.000
277	A	276	ILE	0	0.005	0.009	11.279	2.133	2.133	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.026	-0.040	14.550	-0.071	-0.071	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.043	0.028	17.308	0.571	0.571	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.855	0.934	20.317	23.768	23.768	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.754	-0.842	23.708	-21.490	-21.490	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.007	-0.004	21.415	0.524	0.524	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.066	-0.019	16.237	-0.328	-0.328	0.000	0.000	0.000	0.000
284	A	283	TYR	0	-0.094	-0.075	18.972	0.644	0.644	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.011	-0.004	12.965	-1.564	-1.564	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.016	-0.025	15.789	1.373	1.373	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.763	-0.862	12.830	-38.604	-38.604	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.070	0.046	14.012	0.858	0.858	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.043	-0.032	14.935	0.848	0.848	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.031	-0.001	17.055	1.326	1.326	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.004	0.000	18.102	-1.003	-1.003	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.019	0.001	16.957	0.644	0.644	0.000	0.000	0.000	0.000
293	A	292	LYS	1	0.880	0.936	18.873	20.985	20.985	0.000	0.000	0.000	0.000
294	A	293	SER	0	0.006	-0.012	16.125	0.172	0.172	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.056	0.033	19.170	-0.585	-0.585	0.000	0.000	0.000	0.000
296	A	295	GLH	0	-0.056	-0.064	15.647	-0.264	-0.264	0.000	0.000	0.000	0.000
297	A	296	TYR	0	0.014	-0.013	9.651	1.205	1.205	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.869	0.932	9.437	28.524	28.524	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.020	0.019	5.918	1.125	1.125	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.007	0.002	2.355	-0.706	0.207	1.218	-0.518	-1.613	-0.001
301	A	300	ILE	0	0.025	0.018	4.389	-0.075	0.114	0.000	-0.031	-0.157	0.000
302	A	301	THR	0	-0.042	-0.033	2.753	-6.490	-4.967	0.570	-0.642	-1.450	-0.009
303	A	302	ASP	-1	-0.714	-0.839	5.069	-60.533	-60.465	-0.001	-0.003	-0.065	0.000
304	A	303	VAL	0	-0.009	-0.004	7.479	1.201	1.201	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.019	0.001	9.748	0.426	0.426	0.000	0.000	0.000	0.000
306	A	305	TYR	0	0.008	-0.026	14.004	1.538	1.538	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.935	0.964	17.614	24.886	24.886	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.828	-0.874	20.677	-23.669	-23.669	0.000	0.000	0.000	0.000
309	A	308	ASN	0	-0.044	-0.027	22.985	0.606	0.606	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.038	0.006	26.156	-0.148	-0.148	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.001	-0.001	24.664	0.401	0.401	0.000	0.000	0.000	0.000
312	A	311	THR	0	-0.003	-0.028	26.907	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.061	-0.022	27.361	0.310	0.310	0.000	0.000	0.000	0.000
314	A	313	THR	0	0.009	0.000	28.871	0.270	0.270	0.000	0.000	0.000	0.000
315	A	314	ILE	0	-0.073	-0.035	27.242	0.399	0.399	0.000	0.000	0.000	0.000
316	A	315	LYS	0	-0.025	0.000	29.363	2.069	2.069	0.000	0.000	0.000	0.000
317	A	501	HOH	0	-0.017	-0.005	25.264	0.273	0.273	0.000	0.000	0.000	0.000
318	A	502	HOH	0	-0.015	-0.014	8.391	0.525	0.525	0.000	0.000	0.000	0.000
319	A	503	HOH	0	-0.031	-0.032	2.447	-13.248	-10.777	3.380	-2.359	-3.493	-0.033
320	A	504	HOH	0	0.039	0.027	6.732	-1.449	-1.449	0.000	0.000	0.000	0.000
321	A	505	HOH	0	-0.039	-0.040	11.941	-0.528	-0.528	0.000	0.000	0.000	0.000
322	A	506	HOH	0	-0.032	-0.024	18.520	-0.208	-0.208	0.000	0.000	0.000	0.000
323	A	507	HOH	0	0.035	0.021	15.708	0.016	0.016	0.000	0.000	0.000	0.000
324	A	508	HOH	0	-0.038	-0.025	2.948	1.695	2.758	0.122	-0.532	-0.653	-0.003
325	A	509	HOH	0	-0.035	-0.024	25.026	0.203	0.203	0.000	0.000	0.000	0.000
326	A	510	HOH	0	-0.003	-0.018	2.918	-3.835	-3.025	0.181	-0.459	-0.531	-0.004
327	A	511	HOH	0	0.047	0.032	12.161	-0.979	-0.979	0.000	0.000	0.000	0.000
328	A	512	HOH	0	-0.037	-0.031	16.752	0.500	0.500	0.000	0.000	0.000	0.000
329	A	513	HOH	0	-0.002	-0.008	2.820	-0.857	-0.117	1.501	-0.723	-1.518	-0.006
330	A	514	HOH	0	0.028	0.020	10.191	-0.097	-0.097	0.000	0.000	0.000	0.000
331	A	515	HOH	0	-0.025	-0.022	7.925	0.654	0.654	0.000	0.000	0.000	0.000
332	A	516	HOH	0	-0.010	-0.007	22.094	0.047	0.047	0.000	0.000	0.000	0.000
333	A	517	HOH	0	-0.005	-0.007	22.798	-0.244	-0.244	0.000	0.000	0.000	0.000
334	A	518	HOH	0	0.013	0.007	16.844	-0.114	-0.114	0.000	0.000	0.000	0.000
335	A	519	HOH	0	-0.015	-0.004	14.779	0.490	0.490	0.000	0.000	0.000	0.000
336	A	520	HOH	0	-0.013	-0.027	11.870	-0.338	-0.338	0.000	0.000	0.000	0.000
337	A	521	HOH	0	0.014	0.004	10.201	-1.851	-1.851	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #338(A:407:Y54 )