FMO DATABASE

FMODB ID: MM1LZ

Calculation Name: 5RE8-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-(3-fluorophenyl)-n-[(furan-2-yl)methyl]methanamine

ligand 3-letter code: T0V

PDB ID: 5RE8

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandResidueName	T0V
LigandFragmentNumber	348
LigandCharge	T0V=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4494918.722444
FMO2-HF: Nuclear repulsion	4369822.051995
FMO2-HF: Total energy	-125096.670449
FMO2-MP2: Total energy	-125448.815985

3D Structure

Snapshot

Ligand structure

T0V

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.
-168.859	-153.273	38.682	-20.235	-34.035	0.161

Interactive mode: IFIE and PIEDA for fragment #348(A:404:T0V )

Summations of interaction energy for fragment #348(A:404:T0V )

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.
-168.859	-153.273	38.682	-20.235	-34.035	-0.161

Interaction energy analysis for fragmet #348(A:404:T0V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.916

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	1	SER	0	0.004	0.004	28.266	0.186	0.186	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.021	28.288	-0.195	-0.195	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.007	25.586	-0.210	-0.210	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.959	23.750	10.491	10.491	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.911	0.968	22.829	10.675	10.675	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.003	18.003	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.025	15.913	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.008	11.697	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.004	9.780	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.017	9.877	-0.767	-0.767	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.033	7.291	-1.334	-1.334	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.925	2.994	34.883	35.480	0.045	-0.103	-0.538	0.000
13	A	13	VAL	0	0.037	0.030	4.653	-3.662	-3.622	0.000	-0.003	-0.037	0.000
14	A	14	GLU	-1	-0.771	-0.861	7.862	-21.927	-21.927	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.027	4.829	0.945	0.945	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.025	-0.016	5.916	-4.438	-4.438	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.033	8.277	1.364	1.364	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.013	11.527	-0.361	-0.361	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	-0.019	14.044	1.140	1.140	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.012	16.589	-0.460	-0.460	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.020	19.087	0.443	0.443	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	0.006	21.956	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.001	24.466	0.353	0.353	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.014	27.196	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.007	25.745	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.015	-0.025	22.257	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.053	-0.023	20.655	0.377	0.377	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.030	16.447	-0.836	-0.836	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.013	15.559	0.699	0.699	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.009	10.340	-0.829	-0.829	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.006	-0.010	6.875	-0.358	-0.358	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.001	6.323	-4.308	-4.308	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.880	2.664	-51.570	-48.080	1.150	-1.917	-2.723	-0.023
34	A	34	ASP	-1	-0.844	-0.896	3.735	-24.124	-23.993	0.002	0.036	-0.169	0.000
35	A	35	VAL	0	0.009	0.013	6.621	3.252	3.252	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.015	9.113	-2.090	-2.090	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.022	9.594	2.553	2.553	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.005	14.290	-0.496	-0.496	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.028	17.821	0.279	0.279	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.906	21.465	11.215	11.215	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.028	-0.041	23.017	0.173	0.173	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.005	21.167	0.346	0.346	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.040	23.951	0.239	0.239	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.034	26.263	0.399	0.399	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.029	0.005	29.575	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.011	-0.035	32.455	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.881	-0.942	34.054	-8.546	-8.546	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.790	-0.872	32.379	-9.027	-9.027	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	-0.001	29.828	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	0.023	33.523	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.096	-0.053	36.238	0.193	0.193	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.042	31.232	0.139	0.139	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.019	32.436	-0.199	-0.199	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.023	27.003	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.791	-0.893	27.322	-10.822	-10.822	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.834	-0.890	29.064	-8.605	-8.605	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.048	-0.040	29.430	0.036	0.036	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	-0.007	22.908	-0.193	-0.193	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	0.017	26.744	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.825	0.913	28.929	8.737	8.737	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.954	24.580	10.543	10.543	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.009	24.050	0.032	0.032	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.013	19.143	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.045	0.021	20.007	-0.693	-0.693	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	-0.005	21.911	0.140	0.140	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.016	19.045	0.122	0.122	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	-0.006	19.189	-0.379	-0.379	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.020	13.174	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	0.001	15.692	0.049	0.049	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.041	11.494	-0.410	-0.410	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.007	13.269	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.024	14.069	0.626	0.626	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	0.000	13.021	0.940	0.940	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.017	14.781	-0.729	-0.729	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.009	9.873	-0.388	-0.388	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.901	0.959	13.062	16.552	16.552	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.017	13.386	-0.948	-0.948	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.050	11.999	1.096	1.096	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.013	16.005	0.463	0.463	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.013	15.864	-0.508	-0.508	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.010	16.835	0.514	0.514	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.007	0.019	18.658	-0.557	-0.557	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.009	-0.002	17.387	-0.581	-0.581	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.022	20.535	0.181	0.181	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	-0.006	23.313	0.358	0.358	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.000	17.564	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.015	18.671	0.397	0.397	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.951	13.651	16.391	16.391	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.019	14.151	0.866	0.866	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.920	9.329	20.248	20.248	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.004	8.772	1.423	1.423	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.943	10.040	-19.893	-19.893	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.013	6.139	-0.366	-0.366	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	-0.009	2.638	-1.209	-0.282	0.884	-0.688	-1.122	0.005
95	A	95	ASN	0	-0.017	-0.016	3.554	-3.238	-2.222	0.068	-0.354	-0.731	0.001
96	A	96	PRO	0	0.042	0.028	2.405	-15.931	-12.725	2.737	-2.113	-3.830	-0.011
97	A	97	LYS	1	0.911	0.975	1.829	-7.381	-5.342	12.620	-7.070	-7.590	-0.067
98	A	98	THR	0	0.024	0.029	2.527	3.354	6.138	7.169	-1.842	-8.112	0.001
99	A	99	PRO	0	-0.035	-0.005	1.831	-37.790	-36.884	13.625	-6.753	-7.779	-0.066
100	A	100	LYS	1	0.896	0.925	3.282	34.791	33.998	0.062	1.264	-0.534	0.000
101	A	101	TYR	0	-0.064	-0.052	4.654	4.203	4.346	0.000	-0.003	-0.140	0.000
102	A	102	LYS	1	0.972	0.984	8.770	21.903	21.903	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.020	10.895	-0.546	-0.546	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.005	14.105	0.548	0.548	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.915	17.579	12.222	12.222	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.022	-0.007	19.396	0.218	0.218	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.070	0.028	22.114	0.481	0.481	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.013	25.172	-0.269	-0.269	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	-0.004	27.109	0.131	0.131	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.060	-0.021	21.709	-0.581	-0.581	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.032	21.122	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.008	16.814	-0.678	-0.678	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.018	14.262	0.590	0.590	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.013	15.437	-0.849	-0.849	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.013	11.176	0.197	0.197	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.038	15.085	-0.230	-0.230	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.002	14.942	-0.700	-0.700	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.006	17.527	0.768	0.768	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.002	19.156	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.017	15.688	-0.282	-0.282	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.013	14.065	-1.322	-1.322	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.015	-0.034	11.716	0.851	0.851	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.027	15.043	0.585	0.585	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.006	17.527	0.523	0.523	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.017	14.228	-0.631	-0.631	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.006	17.057	0.657	0.657	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.008	0.012	18.135	-1.201	-1.201	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.000	20.176	0.479	0.479	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.017	21.835	-0.352	-0.352	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.023	23.197	0.287	0.287	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.817	25.194	9.979	9.979	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.005	28.953	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.064	0.001	31.470	-0.217	-0.217	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.021	-0.027	27.431	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.008	28.312	-0.171	-0.171	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.005	22.411	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.937	26.390	9.608	9.608	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.007	24.313	-0.241	-0.241	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.014	23.865	0.629	0.629	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.011	20.311	-0.754	-0.754	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.054	25.010	0.450	0.450	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.024	25.584	-0.527	-0.527	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.021	24.247	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.024	21.273	-0.682	-0.682	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	0.003	20.833	-0.495	-0.495	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.011	19.115	-0.276	-0.276	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.018	16.608	-1.232	-1.232	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.034	-0.023	12.390	0.506	0.506	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.026	15.241	0.181	0.181	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.041	10.712	-0.995	-0.995	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.014	13.203	1.445	1.445	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.022	7.881	-1.922	-1.922	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.920	-0.944	11.078	-17.628	-17.628	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.070	0.029	10.195	-2.234	-2.234	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.868	-0.921	6.241	-33.022	-33.022	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.018	-0.005	6.029	-5.322	-5.322	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.009	5.928	2.544	2.544	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.004	8.727	-0.630	-0.630	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.013	8.144	1.104	1.104	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.028	13.480	0.420	0.420	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.024	16.651	0.988	0.988	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.037	16.081	-0.960	-0.960	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.011	19.050	0.632	0.632	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.005	0.001	21.691	0.164	0.164	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.009	0.025	24.898	0.168	0.168	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.868	-0.912	27.696	-10.165	-10.165	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	0.002	30.040	0.245	0.245	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.003	33.232	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.018	35.567	0.080	0.080	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.013	32.590	0.049	0.049	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.026	0.004	30.119	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.032	25.744	-0.198	-0.198	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.010	26.912	0.094	0.094	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.015	-0.002	23.426	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.003	20.423	0.444	0.444	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.842	19.255	-14.545	-14.545	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.022	14.129	0.163	0.163	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.923	-0.940	15.998	-15.904	-15.904	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.009	18.294	0.642	0.642	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.011	-0.020	21.007	1.106	1.106	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	0.006	23.491	-0.462	-0.462	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.016	20.505	0.274	0.274	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.026	26.845	0.202	0.202	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.012	30.362	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.009	0.008	29.756	0.238	0.238	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.048	0.021	30.284	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.817	26.643	-11.015	-11.015	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.888	0.932	29.654	8.272	8.272	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	0.006	33.146	-0.141	-0.141	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.005	-0.014	35.583	0.373	0.373	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.001	-0.008	37.081	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.018	33.320	-0.117	-0.117	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	0.001	36.493	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.033	0.017	34.172	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.010	35.722	0.251	0.251	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.011	36.710	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.887	32.717	-9.328	-9.328	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.035	35.290	0.079	0.079	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.015	33.804	-0.275	-0.275	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	0.001	28.078	0.128	0.128	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.031	31.957	-0.116	-0.116	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.005	0.005	29.673	0.037	0.037	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.016	26.437	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.027	29.762	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.010	0.002	32.777	0.080	0.080	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.015	28.409	0.069	0.069	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.008	0.006	29.291	0.057	0.057	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.001	30.765	0.118	0.118	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.033	31.790	0.092	0.092	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.006	28.926	0.066	0.066	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.002	30.646	0.042	0.042	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.015	33.701	0.136	0.136	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.018	-0.007	30.177	0.170	0.170	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.036	29.190	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	-0.001	33.266	0.090	0.090	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.850	-0.922	35.985	-7.536	-7.536	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.877	0.916	36.669	7.641	7.641	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.014	40.300	0.230	0.230	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.004	36.994	0.165	0.165	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.012	39.539	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.005	0.007	43.198	0.175	0.175	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.951	46.431	5.833	5.833	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.016	47.649	0.140	0.140	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.045	-0.007	45.171	-0.147	-0.147	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.035	-0.042	44.078	0.093	0.093	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	0.001	45.453	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.039	39.317	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	0.003	43.206	-0.160	-0.160	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.820	-0.875	46.125	-6.309	-6.309	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.028	0.012	39.406	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	-0.002	40.655	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	-0.006	43.330	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	0.003	44.650	0.030	0.030	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.008	40.221	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.012	42.098	-0.064	-0.064	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.966	43.513	6.275	6.275	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.021	41.987	0.129	0.129	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	-0.002	39.489	-0.131	-0.131	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.006	36.765	-0.287	-0.287	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.873	-0.895	33.303	-8.564	-8.564	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.015	36.628	0.089	0.089	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	0.000	34.983	-0.280	-0.280	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.007	34.704	0.202	0.202	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.035	36.375	0.106	0.106	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.920	32.080	-9.135	-9.135	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.001	31.062	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.008	0.007	32.705	-0.137	-0.137	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.855	-0.912	32.976	-8.673	-8.673	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.027	27.470	-0.167	-0.167	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.011	0.000	29.445	-0.228	-0.228	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.028	31.851	0.123	0.123	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.024	28.557	0.193	0.193	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.025	28.136	0.066	0.066	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.022	31.871	0.270	0.270	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.017	33.722	0.209	0.209	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.016	29.630	0.024	0.024	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.060	33.904	0.193	0.193	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.020	36.382	0.218	0.218	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.006	38.175	0.232	0.232	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.061	38.288	-0.252	-0.252	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.024	35.876	0.032	0.032	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.022	-0.016	38.428	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.765	-0.868	41.793	-6.756	-6.756	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.010	0.024	35.952	0.144	0.144	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.038	39.127	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.014	40.728	0.066	0.066	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	0.000	41.021	0.123	0.123	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.005	37.201	0.071	0.071	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.943	40.885	6.371	6.371	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.930	44.009	-6.140	-6.140	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.009	39.762	0.093	0.093	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.024	39.994	0.035	0.035	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.122	-0.063	43.746	0.071	0.071	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.048	46.903	0.227	0.227	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.018	44.272	0.071	0.071	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.012	38.346	0.093	0.093	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.014	43.789	0.023	0.023	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.005	44.787	0.082	0.082	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.853	0.944	42.925	6.477	6.477	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.030	-0.023	37.625	-0.125	-0.125	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.020	0.024	34.923	0.135	0.135	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	-0.008	30.389	-0.195	-0.195	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.005	32.509	-0.216	-0.216	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.031	32.948	0.065	0.065	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	0.001	34.985	0.175	0.175	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.013	33.566	0.233	0.233	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.023	35.338	-0.118	-0.118	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.767	-0.820	29.680	-9.517	-9.517	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.815	30.195	-9.534	-9.534	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.786	-0.879	25.083	-11.153	-11.153	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.010	23.956	-0.523	-0.523	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.044	0.030	22.383	0.408	0.408	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.038	-0.005	25.259	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.013	21.437	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.798	20.438	-13.465	-13.465	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.005	22.142	-0.123	-0.123	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.060	0.030	23.585	0.056	0.056	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.898	0.966	16.488	14.611	14.611	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.018	21.059	0.292	0.292	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.043	22.141	0.254	0.254	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.093	-0.060	22.952	0.159	0.159	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.002	20.829	0.027	0.027	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.076	-0.044	15.982	-0.325	-0.325	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.934	-0.957	12.340	-19.088	-19.088	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.004	-0.032	28.541	-0.165	-0.165	0.000	0.000	0.000	0.000
306	A	502	HOH	0	0.003	-0.002	20.112	0.257	0.257	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.024	-0.026	46.050	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	513	HOH	0	-0.046	-0.037	16.614	0.170	0.170	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.042	-0.034	30.154	0.009	0.009	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.029	-0.041	22.090	-0.169	-0.169	0.000	0.000	0.000	0.000
311	A	545	HOH	0	-0.005	-0.004	22.335	0.117	0.117	0.000	0.000	0.000	0.000
312	A	549	HOH	0	-0.011	-0.030	13.703	0.015	0.015	0.000	0.000	0.000	0.000
313	A	550	HOH	0	-0.028	-0.053	28.928	-0.142	-0.142	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.060	-0.045	11.192	0.430	0.430	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.009	-0.003	7.318	1.498	1.498	0.000	0.000	0.000	0.000
316	A	558	HOH	0	-0.043	-0.042	24.718	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	561	HOH	0	-0.065	-0.060	2.873	-1.368	-0.268	0.320	-0.689	-0.730	-0.001
318	A	565	HOH	0	0.031	0.024	19.120	-0.178	-0.178	0.000	0.000	0.000	0.000
319	A	570	HOH	0	-0.013	-0.006	19.332	0.123	0.123	0.000	0.000	0.000	0.000
320	A	573	HOH	0	-0.012	-0.022	15.128	-0.338	-0.338	0.000	0.000	0.000	0.000
321	A	578	HOH	0	0.001	0.001	29.251	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	580	HOH	0	-0.039	-0.035	43.959	0.074	0.074	0.000	0.000	0.000	0.000
323	A	583	HOH	0	-0.041	-0.043	25.976	0.043	0.043	0.000	0.000	0.000	0.000
324	A	591	HOH	0	-0.024	-0.033	16.544	0.096	0.096	0.000	0.000	0.000	0.000
325	A	592	HOH	0	-0.009	-0.004	20.782	-0.181	-0.181	0.000	0.000	0.000	0.000
326	A	593	HOH	0	0.000	0.001	44.319	-0.061	-0.061	0.000	0.000	0.000	0.000
327	A	595	HOH	0	0.009	-0.004	18.266	-0.272	-0.272	0.000	0.000	0.000	0.000
328	A	599	HOH	0	0.004	-0.008	45.736	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	614	HOH	0	-0.004	-0.011	26.735	-0.197	-0.197	0.000	0.000	0.000	0.000
330	A	626	HOH	0	-0.014	-0.012	21.107	-0.121	-0.121	0.000	0.000	0.000	0.000
331	A	627	HOH	0	-0.021	-0.031	27.090	-0.139	-0.139	0.000	0.000	0.000	0.000
332	A	654	HOH	0	-0.036	-0.026	7.024	1.013	1.013	0.000	0.000	0.000	0.000
333	A	657	HOH	0	-0.004	-0.011	20.337	0.175	0.175	0.000	0.000	0.000	0.000
334	A	660	HOH	0	-0.004	-0.005	40.670	0.048	0.048	0.000	0.000	0.000	0.000
335	A	662	HOH	0	-0.032	-0.031	25.714	0.059	0.059	0.000	0.000	0.000	0.000
336	A	667	HOH	0	0.007	-0.001	35.156	0.084	0.084	0.000	0.000	0.000	0.000
337	A	692	HOH	0	0.007	-0.001	41.622	-0.069	-0.069	0.000	0.000	0.000	0.000
338	A	696	HOH	0	-0.006	-0.012	31.145	-0.126	-0.126	0.000	0.000	0.000	0.000
339	A	704	HOH	0	0.006	-0.005	33.937	-0.070	-0.070	0.000	0.000	0.000	0.000
340	A	725	HOH	0	-0.050	-0.039	27.572	-0.053	-0.053	0.000	0.000	0.000	0.000
341	A	737	HOH	0	0.001	-0.009	39.120	0.049	0.049	0.000	0.000	0.000	0.000
342	A	738	HOH	0	-0.008	-0.011	6.080	-1.029	-1.029	0.000	0.000	0.000	0.000
343	A	754	HOH	0	-0.005	-0.002	20.781	-0.047	-0.047	0.000	0.000	0.000	0.000
344	A	773	HOH	0	-0.011	-0.012	34.681	0.042	0.042	0.000	0.000	0.000	0.000
345	A	777	HOH	0	-0.038	-0.037	34.772	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	786	HOH	0	-0.017	-0.022	32.165	-0.121	-0.121	0.000	0.000	0.000	0.000
347	A	822	HOH	0	-0.016	-0.013	37.344	0.080	0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #348(A:404:T0V )