FMO DATABASE

FMODB ID: V2M11

Calculation Name: 7LZZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1r,4s)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

ligand 3-letter code: YMS

PDB ID: 7LZZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	342
LigandResidueName	YMS
LigandFragmentNumber	342
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4451469.492421
FMO2-HF: Nuclear repulsion	4327011.807071
FMO2-HF: Total energy	-124457.68535
FMO2-MP2: Total energy	-124807.878598

3D Structure

Snapshot

Ligand structure

YMS

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.
-176.333	-153.193	111.326	-43.626	-90.838	0.049

Interactive mode: IFIE and PIEDA for fragment #342(A:401:YMS )

Summations of interaction energy for fragment #342(A:401:YMS )

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.
-176.333	-153.193	111.326	-43.626	-90.838	-0.049

Interaction energy analysis for fragmet #342(A:401:YMS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.040

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	3	PHE	0	0.003	0.000	25.370	0.000	0.000	0.000	0.000	0.000	0.000
2	A	4	ARG	1	0.920	0.945	22.085	-0.231	-0.231	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.890	0.947	17.345	-0.372	-0.372	0.000	0.000	0.000	0.000
4	A	6	MET	0	-0.029	-0.001	20.473	0.020	0.020	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.031	0.026	17.658	0.011	0.011	0.000	0.000	0.000	0.000
6	A	8	PHE	0	-0.002	-0.008	19.577	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.004	-0.015	20.302	0.034	0.034	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.016	-0.022	18.287	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.028	0.030	19.760	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.898	0.949	21.718	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.066	0.036	15.906	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.840	-0.898	17.068	0.320	0.320	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.026	0.005	17.849	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.040	-0.015	17.442	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.039	0.026	11.298	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.017	-0.010	13.470	0.023	0.023	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.027	-0.014	11.191	0.103	0.103	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.002	-0.006	10.367	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.041	0.031	9.911	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.057	-0.006	10.778	0.035	0.035	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.002	0.005	11.167	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.001	-0.017	10.176	0.072	0.072	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.044	-0.004	5.394	0.528	0.528	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.001	-0.020	6.716	-0.250	-0.250	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.048	-0.017	4.259	0.923	1.134	-0.001	-0.019	-0.191	0.000
26	A	28	ASN	0	-0.025	-0.017	6.131	0.354	0.354	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.007	0.000	8.740	-0.564	-0.564	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.006	-0.006	11.637	0.225	0.225	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.023	-0.023	14.493	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.004	0.007	17.884	0.076	0.076	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.754	-0.861	20.841	-0.190	-0.190	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.827	-0.894	23.159	-0.232	-0.232	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.002	-0.001	18.050	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.009	-0.005	14.187	0.046	0.046	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.039	-0.023	13.733	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.023	0.004	9.419	0.233	0.233	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.052	0.032	5.120	0.436	0.436	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.828	0.889	6.301	1.709	1.709	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.003	-0.008	2.319	-8.303	-4.079	4.558	-2.378	-6.405	-0.023
40	A	42	VAL	0	0.022	0.008	4.301	-0.232	-0.054	-0.001	-0.025	-0.153	0.000
41	A	43	ILE	0	-0.072	-0.037	7.087	0.753	0.753	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.060	-0.018	4.134	0.387	0.549	0.001	-0.016	-0.147	0.000
43	A	45	THR	0	-0.019	-0.026	6.531	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.062	0.010	6.414	-0.425	-0.425	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.960	-0.979	7.030	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.818	-0.881	6.735	-1.108	-1.108	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.046	-0.022	2.212	-2.150	-1.050	2.130	-0.525	-2.704	0.003
48	A	50	LEU	0	0.016	0.018	3.706	-0.393	-0.121	0.005	-0.009	-0.267	0.000
49	A	51	ASN	0	-0.047	-0.035	6.426	0.187	0.187	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.024	0.046	3.661	-0.015	0.175	0.003	-0.030	-0.161	0.000
51	A	53	ASN	0	0.014	0.006	6.939	0.030	0.030	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.019	-0.040	3.026	-0.833	-0.149	0.075	-0.191	-0.567	0.000
53	A	55	GLU	-1	-0.921	-0.949	9.405	-0.559	-0.559	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.771	-0.878	13.073	-0.522	-0.522	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.045	-0.022	8.217	0.060	0.060	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.024	-0.015	11.955	0.019	0.019	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.009	0.026	13.217	0.075	0.075	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.768	0.876	15.125	0.648	0.648	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.857	0.946	10.941	1.153	1.153	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.023	-0.003	16.193	0.049	0.049	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.015	0.013	18.038	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.034	0.037	19.294	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.023	-0.009	16.072	0.033	0.033	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.026	0.017	11.978	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.019	-0.007	15.259	0.087	0.087	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.024	0.019	14.721	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.034	-0.014	15.643	0.033	0.033	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.060	0.029	16.082	0.021	0.021	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.031	0.018	17.816	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.018	-0.019	19.188	0.009	0.009	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.022	-0.003	21.584	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.009	0.006	18.149	0.030	0.030	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.022	0.014	19.185	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.937	0.981	20.952	0.122	0.122	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.027	0.021	17.990	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.052	-0.043	21.363	0.011	0.011	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.001	-0.003	21.397	0.026	0.026	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.028	-0.004	15.961	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.021	0.008	16.507	0.059	0.059	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.013	0.030	11.241	-0.182	-0.182	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.012	0.002	13.015	0.124	0.124	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.040	-0.009	11.968	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	85	CYS	0	-0.008	0.012	6.558	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.007	0.010	7.382	-0.626	-0.626	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.021	-0.010	9.952	0.203	0.203	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.899	0.954	11.948	0.578	0.578	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.001	-0.006	14.211	0.039	0.039	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.821	0.911	17.406	0.331	0.331	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.004	-0.009	19.596	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.880	-0.943	22.442	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.045	-0.024	24.500	0.032	0.032	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.009	-0.008	24.071	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.010	0.005	20.580	0.044	0.044	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.011	-0.005	23.801	0.006	0.006	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.802	0.883	21.216	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.015	0.024	22.993	0.010	0.010	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.040	-0.005	22.163	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.867	0.912	25.150	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.077	-0.058	21.604	0.023	0.023	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.850	0.915	23.320	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.002	0.000	18.325	0.029	0.029	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.013	-0.011	19.834	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.818	0.892	13.971	0.190	0.190	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.059	-0.025	16.905	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.034	-0.001	19.105	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.009	0.002	18.768	0.041	0.041	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.039	0.013	19.106	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.025	0.002	20.110	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.006	-0.025	17.692	0.044	0.044	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.028	-0.011	11.940	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.009	0.007	15.668	0.057	0.057	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.015	0.013	9.126	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.001	0.008	12.564	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.061	0.050	8.938	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.046	-0.012	8.803	-0.359	-0.359	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.044	0.019	5.363	0.522	0.522	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.012	-0.007	8.189	-0.230	-0.230	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.034	0.017	9.835	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.069	-0.027	11.800	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.009	-0.027	12.269	0.175	0.175	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.062	-0.024	11.439	0.020	0.020	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.019	0.000	13.386	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.031	-0.017	13.434	0.113	0.113	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.001	-0.003	7.825	-0.124	-0.124	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.004	0.006	14.396	0.085	0.085	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.016	0.001	11.624	0.145	0.145	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.036	0.020	14.220	-0.109	-0.109	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.007	0.034	12.949	0.130	0.130	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.700	0.818	13.943	-0.441	-0.441	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.039	0.023	16.393	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.036	0.013	12.981	0.018	0.018	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.026	0.000	13.751	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.027	0.016	9.976	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.007	-0.004	8.249	-0.200	-0.200	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.868	0.943	8.836	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.021	0.015	7.497	-0.237	-0.237	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.037	-0.024	6.515	-0.886	-0.886	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.012	-0.006	2.688	-2.911	-1.372	1.263	-0.919	-1.883	0.010
139	A	141	LEU	0	0.043	0.032	2.955	-5.661	-3.719	0.348	-0.744	-1.545	-0.002
140	A	142	ASN	0	0.045	0.016	2.383	-5.624	0.153	3.647	-3.292	-6.131	-0.006
141	A	143	GLY	0	0.037	0.023	1.967	-7.322	-8.917	5.657	-0.993	-3.068	0.024
142	A	144	SER	0	-0.016	-0.008	3.019	-3.279	-1.802	0.101	-0.453	-1.125	0.000
143	A	145	CYM	-1	-0.799	-0.854	2.254	-23.554	-34.759	25.905	-6.439	-8.262	-0.037
144	A	146	GLY	0	-0.009	-0.017	3.853	1.373	1.477	0.006	-0.031	-0.080	0.000
145	A	147	SER	0	-0.063	-0.036	6.833	0.435	0.435	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.005	-0.011	8.832	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.016	-0.015	11.873	0.247	0.247	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.051	-0.040	13.623	-0.187	-0.187	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.038	0.011	17.389	0.074	0.074	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.036	-0.014	20.672	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.795	-0.882	23.864	0.077	0.077	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.002	-0.003	27.304	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.834	-0.915	28.595	0.054	0.054	0.000	0.000	0.000	0.000
154	A	156	CYS	0	-0.024	-0.007	25.832	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.002	0.010	20.329	0.024	0.024	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.005	0.003	21.878	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.052	0.018	16.583	0.059	0.059	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.027	0.013	15.394	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.020	0.013	6.646	-0.605	-0.605	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.019	0.024	8.937	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.012	-0.001	1.820	-16.998	-19.417	9.397	-3.387	-3.592	0.044
162	A	164	HIS	0	0.002	0.000	3.226	-3.400	-2.557	0.035	-0.169	-0.708	0.000
163	A	165	MET	0	0.012	0.003	2.130	-23.401	-16.294	8.521	-5.428	-10.200	-0.014
164	A	166	GLU	-1	-0.840	-0.900	1.836	-29.971	-30.760	20.335	-7.254	-12.292	-0.024
165	A	167	LEU	0	0.006	-0.001	2.452	-10.126	-6.511	2.970	-2.388	-4.198	-0.031
166	A	168	PRO	0	-0.001	-0.012	2.514	-5.962	-2.278	6.341	-3.583	-6.442	0.025
167	A	169	THR	0	-0.061	-0.037	3.451	-0.590	-2.222	-0.012	2.779	-1.135	0.000
168	A	170	GLY	0	0.016	0.019	4.880	0.034	0.034	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.072	-0.017	6.147	0.329	0.329	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.013	-0.023	2.886	0.190	2.033	0.173	-0.721	-1.295	0.005
171	A	173	ALA	0	0.026	0.006	6.071	-1.256	-1.256	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.033	0.005	6.562	0.209	0.209	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.031	0.000	7.835	-0.111	-0.111	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.737	-0.847	10.251	-0.207	-0.207	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.002	-0.014	12.503	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.941	-0.948	14.594	-0.392	-0.392	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.019	0.013	10.628	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.023	-0.022	10.461	-0.155	-0.155	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.061	0.007	4.315	-0.119	0.022	0.000	-0.016	-0.126	0.000
180	A	182	TYR	0	-0.074	-0.017	10.395	0.072	0.072	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.037	0.011	11.318	0.062	0.062	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.066	-0.023	11.492	-0.093	-0.093	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.015	0.000	7.353	0.025	0.025	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.026	0.023	6.425	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.686	-0.775	2.300	-2.767	-2.817	2.237	-0.556	-1.631	0.004
186	A	188	ARG	1	0.892	0.945	2.735	-0.297	-0.237	0.685	0.930	-1.675	-0.008
187	A	189	GLN	0	0.051	0.054	1.820	-19.700	-18.056	16.215	-6.657	-11.202	-0.019
188	A	190	THR	0	-0.019	-0.021	3.569	-0.778	0.258	0.052	-0.111	-0.977	-0.001
189	A	191	ALA	0	-0.004	-0.002	2.547	-3.015	-0.510	0.665	-1.030	-2.139	0.001
190	A	192	GLN	0	-0.010	-0.007	3.471	-0.542	-0.265	0.011	0.137	-0.426	0.000
191	A	193	ALA	0	0.014	0.005	6.062	0.208	0.208	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.075	0.039	8.897	-0.112	-0.112	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.001	0.012	10.976	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.010	-0.015	13.932	0.024	0.024	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.770	-0.871	14.948	0.297	0.297	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.007	-0.004	16.808	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.031	-0.019	20.165	0.024	0.024	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.030	-0.001	19.078	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.020	-0.032	23.498	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.014	-0.002	26.240	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.020	-0.001	21.696	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.009	0.017	24.938	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.012	-0.009	26.838	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.033	0.025	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.003	0.005	25.996	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.001	-0.004	28.134	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.006	-0.027	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.045	0.026	29.459	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.010	0.001	30.809	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.017	0.005	32.327	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.021	-0.014	33.702	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.095	-0.053	32.201	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.027	-0.006	34.983	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.855	-0.929	32.666	0.091	0.091	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.896	0.917	35.650	-0.075	-0.075	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.056	-0.032	32.460	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.022	0.005	33.857	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.008	0.023	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.005	0.003	38.793	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.851	0.915	41.913	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.008	0.004	40.834	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.068	0.009	42.112	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.044	-0.017	37.879	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.012	-0.016	40.822	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.076	0.032	35.720	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.001	-0.009	36.688	0.004	0.004	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.822	-0.883	37.070	0.044	0.044	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.056	-0.032	31.150	0.002	0.002	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.048	0.017	32.536	0.009	0.009	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.006	0.015	32.139	0.003	0.003	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.037	-0.019	31.402	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.006	-0.002	29.226	0.004	0.004	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.027	0.008	27.685	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.873	0.955	26.833	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.002	-0.008	25.347	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.026	-0.005	21.504	0.006	0.006	0.000	0.000	0.000	0.000
237	A	239	TYR	0	0.019	0.015	22.999	0.015	0.015	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.848	-0.894	23.389	0.142	0.142	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.044	-0.010	26.178	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.010	0.001	29.739	0.004	0.004	0.000	0.000	0.000	0.000
241	A	243	THR	0	-0.002	-0.037	31.745	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	244	GLN	0	0.007	-0.024	34.221	0.004	0.004	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.813	-0.885	32.766	0.047	0.047	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.023	0.016	27.841	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.038	-0.014	32.363	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.834	-0.920	35.660	0.049	0.049	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.057	-0.021	29.851	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.054	-0.031	30.661	0.006	0.006	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.023	0.025	33.941	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.001	-0.012	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.042	0.031	31.014	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.055	-0.035	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.037	-0.028	38.468	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.034	-0.007	36.171	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.056	-0.050	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.004	0.011	39.989	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.036	-0.006	38.631	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.057	0.057	39.714	0.003	0.003	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.081	0.035	35.491	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.010	-0.015	37.359	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.800	-0.889	39.576	0.053	0.053	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.028	0.004	34.369	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	CYS	0	-0.061	-0.034	35.067	0.004	0.004	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.019	0.003	35.688	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.004	-0.012	36.330	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.005	0.012	29.316	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.935	0.969	32.125	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.864	-0.941	33.318	0.056	0.056	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.007	0.003	30.805	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.048	-0.020	27.107	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.130	-0.062	29.415	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.087	-0.049	32.081	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.012	0.023	29.178	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	MET	0	0.004	0.001	28.422	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.055	-0.028	31.087	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.023	0.009	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.884	0.969	31.401	-0.063	-0.063	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.014	-0.005	28.906	0.001	0.001	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.029	-0.002	28.855	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.013	0.001	27.811	0.009	0.009	0.000	0.000	0.000	0.000
281	A	283	GLY	0	-0.019	0.003	26.911	0.011	0.011	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.004	0.008	23.888	0.003	0.003	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.024	-0.009	24.723	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.034	-0.015	20.255	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.003	-0.005	24.424	0.007	0.007	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.773	-0.870	20.359	0.297	0.297	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.730	-0.821	19.966	0.240	0.240	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.805	-0.898	15.534	0.562	0.562	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.040	-0.017	19.843	0.029	0.029	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.034	-0.021	22.282	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.038	-0.001	24.746	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	PHE	0	0.003	0.012	25.493	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.739	-0.822	22.662	0.259	0.259	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.004	-0.001	25.823	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	VAL	0	0.009	-0.001	28.468	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.823	0.914	23.185	-0.222	-0.222	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.009	-0.011	24.813	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	300	CYS	0	-0.098	-0.044	29.127	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	301	SER	-1	-0.961	-0.966	32.529	0.100	0.100	0.000	0.000	0.000	0.000
300	A	506	HOH	0	-0.060	-0.055	22.029	0.006	0.006	0.000	0.000	0.000	0.000
301	A	507	HOH	0	-0.021	-0.021	6.017	-0.298	-0.298	0.000	0.000	0.000	0.000
302	A	509	HOH	0	-0.061	-0.054	13.525	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	510	HOH	0	-0.019	-0.017	20.732	0.007	0.007	0.000	0.000	0.000	0.000
304	A	513	HOH	0	0.005	-0.008	19.644	0.010	0.010	0.000	0.000	0.000	0.000
305	A	514	HOH	0	-0.008	-0.026	11.849	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	516	HOH	0	-0.023	-0.029	13.087	0.048	0.048	0.000	0.000	0.000	0.000
307	A	518	HOH	0	-0.003	-0.011	23.028	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	523	HOH	0	0.018	-0.005	24.881	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	525	HOH	0	-0.043	-0.033	20.940	0.006	0.006	0.000	0.000	0.000	0.000
310	A	526	HOH	0	0.016	-0.010	23.208	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	527	HOH	0	-0.001	-0.011	16.789	0.011	0.011	0.000	0.000	0.000	0.000
312	A	530	HOH	0	-0.002	-0.011	8.303	0.005	0.005	0.000	0.000	0.000	0.000
313	A	532	HOH	0	-0.019	-0.039	24.019	0.010	0.010	0.000	0.000	0.000	0.000
314	A	534	HOH	0	-0.023	-0.024	22.569	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	535	HOH	0	-0.031	-0.040	13.241	0.062	0.062	0.000	0.000	0.000	0.000
316	A	536	HOH	0	-0.029	-0.026	18.327	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	537	HOH	0	-0.031	-0.035	3.902	-0.982	-0.767	0.004	-0.108	-0.111	0.000
318	A	543	HOH	0	-0.016	-0.012	21.751	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	544	HOH	0	-0.018	-0.023	17.122	-0.036	-0.036	0.000	0.000	0.000	0.000
320	A	548	HOH	0	-0.013	-0.022	16.273	0.013	0.013	0.000	0.000	0.000	0.000
321	A	549	HOH	0	-0.027	-0.034	12.584	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	557	HOH	0	-0.045	-0.043	11.815	0.005	0.005	0.000	0.000	0.000	0.000
323	A	559	HOH	0	-0.026	-0.033	10.324	0.069	0.069	0.000	0.000	0.000	0.000
324	A	561	HOH	0	-0.004	-0.010	15.063	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	566	HOH	0	-0.043	-0.034	43.614	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	567	HOH	0	-0.014	-0.015	9.779	0.013	0.013	0.000	0.000	0.000	0.000
327	A	568	HOH	0	0.029	0.017	16.145	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	575	HOH	0	0.003	-0.001	26.602	0.002	0.002	0.000	0.000	0.000	0.000
329	A	578	HOH	0	0.012	0.005	14.810	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	579	HOH	0	-0.008	-0.025	18.556	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	581	HOH	0	0.002	-0.009	9.807	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	586	HOH	0	-0.014	-0.015	21.434	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	592	HOH	0	-0.014	-0.026	26.206	0.000	0.000	0.000	0.000	0.000	0.000
334	A	594	HOH	0	0.035	0.021	23.492	0.008	0.008	0.000	0.000	0.000	0.000
335	A	598	HOH	0	0.023	0.016	21.598	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	601	HOH	0	-0.007	-0.047	6.348	0.105	0.105	0.000	0.000	0.000	0.000
337	A	603	HOH	0	0.035	0.016	22.862	0.008	0.008	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.036	0.020	41.399	0.002	0.002	0.000	0.000	0.000	0.000
339	A	613	HOH	0	-0.019	-0.024	16.906	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	619	HOH	0	-0.024	-0.018	16.405	0.011	0.011	0.000	0.000	0.000	0.000
341	A	625	HOH	0	0.000	-0.002	24.047	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:401:YMS )