FMO DATABASE

FMODB ID: LJQ79

Calculation Name: 5REF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: methyl 3-(methylsulfonylamino)benzoate | dimethyl sulfoxide

Ligand 3-letter code: 6SU | DMS

Ligand of Interest (LOI): 6SU

Structure Source: PDB

PDB ID: 5REF

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2023-01-04

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks	Structural optimization was performed by the following three steps. 1. OptH 2. non-hydrogen optimization 3. OptH

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandResidueName	6SU
LigandFragmentNumber	340
LigandCharge	6SU=0
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4462213.315625
FMO2-HF: Nuclear repulsion	4337316.653344
FMO2-HF: Total energy	-124896.662281
FMO2-MP2: Total energy	-125247.317373

3D Structure Molmil

Snapshot

Ligand structure

6SU

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.
-20.129	-7.765	16.578	-6.988	-21.952	-0.014

Interactive mode: IFIE and PIEDA for fragment #340(A:404:6SU)

Summations of interaction energy for fragment #340(A:404:6SU)

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.
-20.129	-7.765	16.578	-6.988	-21.952	0.014

Interaction energy analysis for fragmet #340(A:404:6SU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.006

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	0.001	-0.001	16.923	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.067	-0.026	17.854	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.009	10.360	-0.015	-0.015	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.963	15.419	-0.042	-0.042	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.962	11.885	-0.347	-0.347	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.005	12.649	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.020	12.237	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.012	8.641	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.001	14.218	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.020	17.575	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.027	19.544	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.873	0.930	18.239	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.033	17.730	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.865	21.015	0.087	0.087	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.008	24.103	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.014	22.985	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.024	23.330	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.001	26.289	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.002	28.937	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.018	29.701	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.009	32.331	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	-0.005	35.282	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.004	36.945	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.011	39.726	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.007	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.013	0.007	33.276	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.051	-0.014	28.046	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.031	25.752	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.009	26.052	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.009	19.959	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.016	24.247	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.022	-0.011	20.350	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.886	24.643	0.065	0.065	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.900	27.330	0.071	0.071	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.002	26.487	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.002	26.912	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	-0.003	23.256	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.027	0.006	25.225	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.036	24.237	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.905	26.190	-0.313	-0.313	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.048	26.879	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.004	30.251	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.036	31.986	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.031	33.008	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.024	0.004	35.565	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.036	35.875	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.939	36.921	0.153	0.153	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.876	36.867	0.159	0.159	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.007	0.010	29.866	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.008	0.021	33.628	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.102	-0.071	35.404	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.043	32.544	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.019	-0.015	34.472	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.031	30.236	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.828	-0.906	33.189	0.174	0.174	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.876	-0.926	35.744	0.137	0.137	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.086	-0.059	35.526	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.011	33.340	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.017	0.024	37.090	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.934	40.501	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.947	37.082	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	0.003	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.041	0.025	37.782	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.059	0.049	38.473	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.018	39.548	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.009	33.826	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	-0.008	36.689	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.052	0.032	31.921	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.019	33.974	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.038	32.112	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.008	32.797	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.014	34.505	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.007	-0.001	36.559	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.013	36.772	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.002	32.452	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.887	0.945	36.680	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.014	34.687	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.046	36.027	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.009	35.505	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.019	32.742	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.008	30.254	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.021	28.893	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.031	22.267	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.021	22.351	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.027	-0.019	23.584	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.010	22.176	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.020	25.304	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.946	24.829	-0.195	-0.195	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.012	28.186	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.834	0.915	30.667	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.027	0.003	31.424	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.890	-0.945	34.136	0.050	0.050	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.021	34.081	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.039	0.002	30.098	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.014	26.313	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	0.000	28.627	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.934	26.963	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.033	0.027	23.368	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.060	-0.010	19.918	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.913	18.196	0.226	0.226	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.062	16.655	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.929	0.965	11.003	0.204	0.204	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.009	15.069	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.006	9.383	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.902	11.499	-0.888	-0.888	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.019	6.938	0.220	0.220	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.013	6.016	-0.695	-0.695	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.005	7.436	0.227	0.227	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.008	6.564	0.684	0.684	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.023	0.023	3.136	-4.155	-2.731	0.159	-0.423	-1.159	0.002
111	A	111	THR	0	-0.012	-0.030	5.607	-0.512	-0.512	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.011	7.416	0.245	0.245	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.017	10.110	-0.109	-0.109	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.013	13.433	0.047	0.047	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.017	16.771	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.040	19.973	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.007	22.636	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.026	25.819	0.020	0.020	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.001	29.451	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.019	28.672	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.024	29.078	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.023	24.283	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.074	-0.029	25.461	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.005	23.299	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.011	17.023	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.007	16.636	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.011	-0.001	8.854	0.051	0.051	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	-0.001	12.217	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.015	8.844	0.024	0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.031	9.534	-0.236	-0.236	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.814	10.208	-0.565	-0.565	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.004	11.409	0.115	0.115	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.036	0.018	13.235	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.021	12.272	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.005	15.438	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.029	-0.018	13.976	0.124	0.124	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.940	15.553	-0.632	-0.632	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.005	17.469	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.020	19.446	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.018	19.113	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.057	0.046	24.730	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.057	0.022	28.229	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.052	0.023	30.315	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.019	24.973	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.028	-0.002	24.698	0.016	0.016	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.064	0.018	23.553	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.019	21.520	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.023	-0.020	17.892	0.040	0.040	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.027	14.587	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.036	12.965	0.031	0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.020	-0.002	7.630	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.015	10.794	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.950	9.608	-0.613	-0.613	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.026	11.393	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.855	-0.914	14.792	-0.168	-0.168	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.013	0.009	13.888	0.049	0.049	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.003	13.690	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	0.002	10.801	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.014	12.356	0.115	0.115	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.028	10.569	0.021	0.021	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.020	12.557	0.080	0.080	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.042	15.261	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.017	19.070	0.063	0.063	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.005	-0.010	21.045	-0.060	-0.060	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	0.019	23.023	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.855	-0.909	23.410	0.323	0.323	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.007	22.517	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	-0.007	26.204	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.021	24.755	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.017	25.804	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.002	20.298	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.031	19.651	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.021	19.264	0.062	0.062	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.002	18.783	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.006	18.175	0.043	0.043	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.842	14.671	0.715	0.715	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.021	16.149	-0.073	-0.073	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.982	-0.967	18.125	0.343	0.343	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.007	19.857	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.013	18.057	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.022	17.995	0.064	0.064	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.046	-0.015	11.718	0.126	0.126	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.008	16.386	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.024	18.044	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	-0.001	19.127	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.020	23.068	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.812	25.776	0.310	0.310	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.943	27.318	-0.252	-0.252	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.003	29.714	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.019	30.430	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.012	30.294	0.015	0.015	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	0.018	25.720	0.032	0.032	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	0.013	26.480	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.023	20.816	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	-0.001	21.186	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.012	19.534	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.880	15.928	0.741	0.741	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.023	14.782	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.011	12.989	0.032	0.032	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.004	7.029	0.099	0.099	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.027	9.452	-0.134	-0.134	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.004	0.003	5.243	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.012	-0.026	4.905	-0.547	-0.484	-0.001	-0.002	-0.060	0.000
204	A	204	VAL	0	0.000	0.024	7.260	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	0.000	9.672	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.032	0.023	6.430	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.005	0.002	8.498	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.004	11.306	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.043	9.101	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.011	10.612	-0.109	-0.109	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.000	11.675	-0.072	-0.072	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.014	0.006	13.487	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	-0.001	9.055	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.050	-0.034	13.642	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.017	0.002	16.586	0.011	0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.825	-0.898	18.502	0.053	0.053	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.862	0.901	16.756	0.141	0.141	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.014	20.103	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.026	0.013	16.393	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.009	16.447	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.012	20.421	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.950	22.072	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.020	23.045	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.000	19.175	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.045	19.207	0.022	0.022	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.043	0.021	20.185	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.035	13.871	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	-0.009	17.760	0.073	0.073	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.878	20.724	0.239	0.239	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.016	14.987	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.005	15.500	0.058	0.058	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.003	18.821	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.009	20.865	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.000	16.383	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.009	18.432	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.880	0.967	20.384	-0.279	-0.279	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.028	19.992	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.056	-0.020	19.194	0.019	0.019	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.010	14.184	0.024	0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.831	-0.870	11.230	1.315	1.315	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.002	0.006	13.613	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	-0.007	10.069	0.207	0.207	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.038	-0.003	9.363	-0.184	-0.184	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.006	10.667	0.142	0.142	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.845	-0.915	7.219	1.070	1.070	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.006	0.006	5.793	-0.094	-0.094	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.010	7.369	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.917	6.874	-0.385	-0.385	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.048	-0.016	2.598	-5.301	-2.156	3.510	-1.330	-5.325	0.013
250	A	250	LEU	0	-0.012	-0.001	3.814	-1.358	-0.396	0.043	-0.356	-0.649	-0.002
251	A	251	GLY	0	0.032	0.033	5.815	-0.351	-0.351	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.037	2.271	-0.412	-0.543	2.227	-0.469	-1.628	-0.001
253	A	253	LEU	0	0.009	0.019	4.175	-0.003	0.245	0.000	-0.014	-0.233	0.000
254	A	254	SER	0	-0.022	-0.011	6.133	0.106	0.106	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.020	7.737	0.084	0.084	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.014	7.318	0.310	0.310	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.029	-0.037	9.630	0.138	0.138	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.016	11.808	0.080	0.080	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.012	12.479	0.066	0.066	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.057	12.076	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.034	0.009	9.634	0.061	0.061	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.012	12.380	0.089	0.089	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.785	-0.875	16.044	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.013	12.492	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.029	14.548	0.071	0.071	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.018	16.517	0.016	0.016	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.005	17.936	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.007	14.016	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.934	18.052	-0.221	-0.221	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.846	-0.941	20.605	0.161	0.161	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.004	0.011	18.770	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.023	17.783	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.116	-0.055	21.777	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.069	-0.040	25.101	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.025	24.368	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.010	20.765	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.057	-0.025	25.012	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.011	27.856	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.858	0.941	25.872	-0.111	-0.111	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.001	23.143	0.012	0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.014	17.717	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.004	14.994	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.009	19.339	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.026	18.402	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.003	20.601	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.017	17.431	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.016	15.596	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.775	-0.824	13.239	0.338	0.338	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.812	10.325	0.714	0.714	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.790	-0.878	9.036	0.748	0.748	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.013	7.783	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.010	-0.012	2.067	-2.023	-1.890	3.304	-1.261	-2.176	-0.008
293	A	293	PRO	0	0.051	-0.003	2.458	-2.214	-0.392	1.397	-0.783	-2.437	0.005
294	A	294	PHE	0	0.055	0.032	2.051	-1.224	3.031	3.416	-1.918	-5.752	0.003
295	A	295	ASP	-1	-0.691	-0.777	3.414	-1.493	-1.422	0.154	0.320	-0.545	0.003
296	A	296	VAL	0	0.006	0.008	6.277	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.017	0.007	2.257	-1.207	-1.336	2.361	-0.509	-1.722	0.000
298	A	298	ARG	1	0.838	0.921	5.053	-0.268	-0.190	-0.001	-0.003	-0.074	0.000
299	A	299	GLN	0	0.007	-0.021	7.312	-0.104	-0.104	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.039	8.486	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.035	-0.013	7.650	-0.126	-0.126	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.039	-0.002	9.607	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.041	7.638	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.918	-0.951	10.982	-0.269	-0.269	0.000	0.000	0.000	0.000
305	A	506	HOH	0	0.000	-0.029	13.354	0.002	0.002	0.000	0.000	0.000	0.000
306	A	518	HOH	0	-0.008	-0.027	42.555	0.002	0.002	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.017	-0.013	3.606	-1.472	-1.049	0.009	-0.240	-0.192	-0.001
308	A	527	HOH	0	-0.046	-0.038	20.211	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	543	HOH	0	-0.044	-0.040	21.908	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	554	HOH	0	0.006	0.002	38.839	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	556	HOH	0	-0.011	-0.030	21.502	0.013	0.013	0.000	0.000	0.000	0.000
312	A	561	HOH	0	-0.035	-0.031	6.594	-0.086	-0.086	0.000	0.000	0.000	0.000
313	A	568	HOH	0	-0.006	-0.022	21.289	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.061	-0.056	23.678	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	575	HOH	0	-0.014	-0.014	18.768	0.005	0.005	0.000	0.000	0.000	0.000
316	A	579	HOH	0	-0.010	-0.013	19.612	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	583	HOH	0	-0.061	-0.051	36.121	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.019	-0.028	17.568	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	593	HOH	0	-0.016	-0.018	6.860	-0.096	-0.096	0.000	0.000	0.000	0.000
320	A	598	HOH	0	-0.022	-0.020	28.824	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	601	HOH	0	-0.038	-0.043	13.471	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	605	HOH	0	-0.024	-0.036	7.741	0.029	0.029	0.000	0.000	0.000	0.000
323	A	611	HOH	0	-0.046	-0.044	25.924	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	612	HOH	0	-0.063	-0.045	24.696	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	616	HOH	0	-0.008	-0.013	22.801	0.022	0.022	0.000	0.000	0.000	0.000
326	A	617	HOH	0	-0.021	-0.031	13.721	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	630	HOH	0	-0.017	-0.012	41.194	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	631	HOH	0	-0.010	-0.012	9.836	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	632	HOH	0	-0.022	-0.011	9.239	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	633	HOH	0	-0.030	-0.053	9.215	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	651	HOH	0	-0.027	-0.032	23.588	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	680	HOH	0	-0.007	-0.015	13.514	0.025	0.025	0.000	0.000	0.000	0.000
333	A	689	HOH	0	0.014	0.006	11.491	0.061	0.061	0.000	0.000	0.000	0.000
334	A	693	HOH	0	0.028	0.012	38.492	0.004	0.004	0.000	0.000	0.000	0.000
335	A	695	HOH	0	-0.001	-0.007	9.208	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	748	HOH	0	0.000	-0.002	13.878	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	794	HOH	0	-0.024	-0.027	9.083	0.014	0.014	0.000	0.000	0.000	0.000
338	A	814	HOH	0	0.020	0.014	45.230	0.000	0.000	0.000	0.000	0.000	0.000
339	A	822	HOH	0	0.005	0.002	14.627	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #340(A:404:6SU)