FMO DATABASE

FMODB ID: YQ8M2

Calculation Name: 5RF4-A-Xray170

Preferred Name:

Target Type:

Ligand Name: pyridin-2-ol | dimethyl sulfoxide

Ligand 3-letter code: T5Y | DMS

Ligand of Interest (LOI): T5Y

Structure Source: PDB

PDB ID: 5RF4

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandResidueName	T5Y
LigandFragmentNumber	342
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4435135.933585
FMO2-HF: Nuclear repulsion	4310864.692206
FMO2-HF: Total energy	-124271.241379
FMO2-MP2: Total energy	-124620.891431

3D Structure Molmil

Snapshot

Ligand structure

T5Y

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.
-25.735	-17.309	12.160	-7.141	-13.446	0.019

Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5Y )

Summations of interaction energy for fragment #342(A:404:T5Y )

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.
-25.735	-17.309	12.16	-7.141	-13.446	-0.019

Interaction energy analysis for fragmet #342(A:404:T5Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.007

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	0.025	0.007	36.815	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.015	36.914	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.007	-0.006	32.511	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.932	0.950	31.728	0.004	0.004	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.978	29.428	0.099	0.099	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.008	25.896	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.017	22.736	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.022	18.948	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.029	0.010	18.282	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.033	17.165	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.036	15.057	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.919	0.944	11.162	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.035	0.024	10.652	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.794	-0.883	12.717	0.190	0.190	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.023	9.993	0.078	0.078	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.015	8.588	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.015	10.091	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	11.804	0.193	0.193	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.015	0.007	14.639	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.026	-0.023	16.355	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	-0.004	18.907	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	-0.003	22.135	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.006	24.402	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.015	27.551	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.007	0.026	25.186	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	0.011	22.439	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.019	20.051	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.033	17.648	0.076	0.076	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.006	14.970	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.008	10.383	0.109	0.109	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.008	7.251	0.170	0.170	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	0.001	5.319	0.179	0.179	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.767	-0.870	2.479	-20.132	-17.091	4.139	-3.221	-3.959	-0.033
34	A	34	ASP	-1	-0.918	-0.946	3.544	-1.025	-1.137	0.017	0.568	-0.473	0.000
35	A	35	VAL	0	-0.009	-0.003	6.235	0.699	0.699	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.012	8.715	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.019	-0.016	8.920	0.303	0.303	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	-0.003	13.734	0.104	0.104	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.034	17.237	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.815	0.882	20.820	0.426	0.426	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.044	22.622	0.031	0.031	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.010	20.897	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.077	-0.056	23.670	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.030	26.063	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.038	0.033	29.290	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.033	32.173	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.853	-0.935	33.753	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.824	-0.908	32.118	-0.179	-0.179	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	-0.001	29.375	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.028	33.074	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.095	-0.039	35.804	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.052	30.724	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.023	31.776	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.031	26.423	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.879	-0.949	25.971	-0.443	-0.443	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.919	-0.962	28.221	-0.246	-0.246	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.039	28.830	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.003	-0.010	22.051	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.024	0.002	25.841	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.886	0.951	28.081	0.211	0.211	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.913	0.979	24.080	0.222	0.222	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.015	23.447	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.051	0.032	18.364	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.057	0.066	20.002	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.011	22.144	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	0.000	18.952	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.006	19.354	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.019	13.548	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.008	16.360	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.039	11.800	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.008	13.867	0.177	0.177	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.019	16.161	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.003	13.135	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.052	-0.020	15.415	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.016	10.884	0.134	0.134	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.964	0.996	13.755	-0.279	-0.279	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.010	0.010	13.585	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.041	10.739	0.064	0.064	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.008	15.143	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.828	0.881	15.308	0.466	0.466	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	-0.003	15.805	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.040	17.865	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.041	0.038	16.215	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.011	19.547	0.039	0.039	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.001	22.578	0.039	0.039	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.016	16.975	0.037	0.037	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.020	18.081	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.953	12.643	1.233	1.233	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.025	13.594	0.076	0.076	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.974	1.006	9.368	1.603	1.603	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.012	-0.015	8.935	0.291	0.291	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.899	-0.955	9.369	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.016	6.919	0.154	0.154	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	-0.003	2.690	-2.051	-2.414	5.963	-1.875	-3.725	0.015
95	A	95	ASN	0	-0.014	-0.024	4.608	4.049	4.668	0.012	-0.153	-0.478	0.001
96	A	96	PRO	0	0.014	0.018	2.605	-6.563	-3.417	1.359	-1.605	-2.900	-0.002
97	A	97	LYS	1	0.876	0.940	3.752	-2.703	-2.319	0.002	-0.056	-0.330	0.000
98	A	98	THR	0	-0.015	-0.012	2.447	-2.097	-0.551	0.668	-0.788	-1.427	0.000
99	A	99	PRO	0	-0.043	-0.005	4.487	0.402	0.567	0.000	-0.011	-0.154	0.000
100	A	100	LYS	1	0.929	0.952	6.134	-0.542	-0.542	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.036	-0.040	4.897	1.202	1.202	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.971	9.547	0.788	0.788	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.012	10.699	0.044	0.044	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.010	14.403	0.048	0.048	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.900	18.020	0.524	0.524	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.018	21.280	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.012	23.587	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.008	27.390	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.004	29.893	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.019	25.211	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.043	25.998	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.008	20.899	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.005	0.010	20.029	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.019	20.108	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.014	16.383	0.049	0.049	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.050	0.040	19.663	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	0.007	18.576	0.051	0.051	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.025	21.117	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	0.000	21.870	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.014	17.689	0.049	0.049	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.025	17.076	0.069	0.069	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.017	-0.017	17.062	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.030	20.047	0.028	0.028	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.000	23.002	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.009	20.941	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.005	23.295	0.016	0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.028	24.227	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.007	0.012	25.143	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	-0.002	26.625	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.030	25.196	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.827	28.085	0.179	0.179	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.013	31.556	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	0.010	33.987	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.027	-0.036	28.793	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.025	29.592	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.005	25.116	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.944	29.290	0.151	0.151	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.013	28.042	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.041	27.723	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.005	-0.015	23.214	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.045	27.969	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.070	0.017	27.810	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.033	0.014	25.523	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.015	23.443	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	0.002	22.408	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.006	18.910	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.025	17.449	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.022	14.355	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.020	17.715	0.080	0.080	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.038	15.618	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.021	0.003	17.164	0.129	0.129	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.019	14.997	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.931	-0.951	16.267	-0.317	-0.317	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.027	16.391	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.899	-0.961	12.776	-0.226	-0.226	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.097	-0.036	11.647	-0.217	-0.217	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.001	11.034	0.151	0.151	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	0.005	12.009	-0.271	-0.271	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.010	9.643	0.165	0.165	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.025	0.016	14.915	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.042	0.014	18.085	0.030	0.030	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.050	15.321	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.046	0.025	19.408	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	-0.002	20.862	0.032	0.032	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.016	0.026	24.748	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.870	-0.928	28.521	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.041	-0.017	31.378	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.024	-0.001	34.453	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.023	37.397	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.024	35.060	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.001	32.962	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.015	27.829	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.019	28.059	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.001	23.910	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.022	19.953	0.022	0.022	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.855	19.249	-0.685	-0.685	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.019	13.533	0.036	0.036	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.974	-0.968	15.638	-1.071	-1.071	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	-0.004	17.835	0.043	0.043	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.002	-0.004	20.412	0.104	0.104	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	-0.005	23.359	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.034	21.059	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.012	26.849	0.024	0.024	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.003	30.113	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.001	29.726	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.047	0.029	29.740	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.701	-0.830	26.248	-0.342	-0.342	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.868	0.898	29.063	0.193	0.193	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	-0.002	32.604	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	-0.014	34.932	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.016	-0.011	37.104	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.004	32.436	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.009	0.004	37.173	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.015	35.897	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.008	37.131	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.007	38.745	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.892	35.992	-0.173	-0.173	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.063	38.121	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.008	0.003	37.344	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.006	32.302	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.035	36.241	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.004	0.001	34.029	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.002	31.064	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.026	34.928	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.019	-0.014	38.320	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.022	34.376	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.016	35.893	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.001	37.193	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.034	38.287	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.023	35.948	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.008	37.817	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.009	41.035	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	-0.004	37.386	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.069	-0.051	36.953	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.011	41.041	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.811	-0.892	43.379	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.875	0.904	44.427	0.023	0.023	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.057	-0.033	47.469	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.009	43.878	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.028	46.299	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.018	49.909	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.943	52.852	0.036	0.036	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.012	53.509	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.058	-0.004	50.737	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.037	48.974	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.025	49.972	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.039	43.304	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.012	-0.002	47.217	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.860	49.657	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.014	43.611	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.009	44.031	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.049	-0.007	47.074	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.014	48.690	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	-0.004	44.013	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.036	0.016	45.654	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.891	0.961	46.895	0.077	0.077	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.026	46.331	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.009	42.908	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	-0.003	41.325	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.890	36.593	-0.184	-0.184	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.004	0.010	39.959	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.007	39.130	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.002	37.861	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.023	-0.018	40.114	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.845	-0.911	35.093	-0.214	-0.214	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.024	-0.010	34.790	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.020	37.001	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.817	-0.908	36.899	-0.153	-0.153	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.033	32.062	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.019	34.467	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.034	37.008	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.020	33.892	0.012	0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.004	0.009	34.695	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.015	37.974	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.018	39.636	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.017	36.122	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.036	40.535	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.015	43.074	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	0.000	44.547	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.029	44.277	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.020	40.950	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.027	-0.024	43.789	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.758	-0.852	46.930	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.020	42.395	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.032	44.205	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.017	46.023	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	-0.006	47.209	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.009	42.483	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.875	0.922	46.481	0.075	0.075	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.891	-0.962	49.324	-0.059	-0.059	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.041	-0.012	45.850	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.022	45.071	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.080	-0.035	48.921	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.029	-0.010	52.351	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.002	0.013	49.978	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.011	45.177	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.044	-0.027	50.093	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.002	51.335	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.883	0.961	49.983	0.039	0.039	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.012	44.788	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.004	0.011	41.753	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.011	37.703	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.001	39.651	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.011	39.679	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.007	41.756	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.012	39.279	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.015	41.372	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.737	-0.794	35.920	-0.094	-0.094	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.830	35.170	-0.149	-0.149	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.826	-0.908	30.468	-0.181	-0.181	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.009	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	0.021	27.735	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.000	30.599	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.011	26.826	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.780	-0.854	26.396	-0.192	-0.192	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.002	28.478	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.018	29.839	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.937	0.970	23.428	0.221	0.221	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.013	0.002	28.118	0.034	0.034	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.045	29.900	0.018	0.018	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.028	29.723	0.011	0.011	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.011	28.878	0.012	0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.068	-0.041	23.218	0.013	0.013	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.941	-0.962	20.371	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.069	-0.110	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	529	HOH	0	-0.006	-0.025	16.772	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	531	HOH	0	-0.058	-0.054	51.311	0.000	0.000	0.000	0.000	0.000	0.000
308	A	538	HOH	0	0.028	-0.005	22.565	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	547	HOH	0	-0.055	-0.049	49.739	0.001	0.001	0.000	0.000	0.000	0.000
310	A	549	HOH	0	-0.011	-0.022	17.579	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	553	HOH	0	-0.016	-0.011	49.057	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	558	HOH	0	0.023	0.031	24.042	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	561	HOH	0	-0.025	-0.033	14.515	-0.074	-0.074	0.000	0.000	0.000	0.000
314	A	583	HOH	0	-0.055	-0.050	29.850	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	585	HOH	0	-0.052	-0.034	30.566	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.017	-0.022	28.135	0.004	0.004	0.000	0.000	0.000	0.000
317	A	596	HOH	0	-0.027	-0.030	29.732	0.000	0.000	0.000	0.000	0.000	0.000
318	A	599	HOH	0	-0.012	-0.024	27.342	0.008	0.008	0.000	0.000	0.000	0.000
319	A	601	HOH	0	-0.026	-0.024	23.943	0.016	0.016	0.000	0.000	0.000	0.000
320	A	614	HOH	0	-0.034	-0.025	22.252	0.002	0.002	0.000	0.000	0.000	0.000
321	A	618	HOH	0	0.035	0.020	18.521	0.006	0.006	0.000	0.000	0.000	0.000
322	A	622	HOH	0	0.016	0.017	16.661	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	633	HOH	0	-0.037	-0.026	49.502	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	634	HOH	0	-0.010	-0.015	27.745	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	636	HOH	0	-0.002	-0.006	6.592	0.461	0.461	0.000	0.000	0.000	0.000
326	A	637	HOH	0	-0.009	-0.027	34.721	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	649	HOH	0	0.000	0.000	37.700	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	650	HOH	0	0.003	0.001	26.426	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	652	HOH	0	-0.043	-0.023	18.776	0.012	0.012	0.000	0.000	0.000	0.000
330	A	655	HOH	0	-0.031	-0.030	24.288	0.004	0.004	0.000	0.000	0.000	0.000
331	A	663	HOH	0	-0.001	0.004	28.564	0.008	0.008	0.000	0.000	0.000	0.000
332	A	664	HOH	0	-0.022	-0.014	7.576	0.127	0.127	0.000	0.000	0.000	0.000
333	A	668	HOH	0	0.042	0.030	28.734	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	677	HOH	0	-0.014	-0.016	28.143	0.011	0.011	0.000	0.000	0.000	0.000
335	A	682	HOH	0	-0.002	0.001	50.978	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	686	HOH	0	-0.003	0.003	19.544	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	699	HOH	0	0.034	0.020	45.955	0.000	0.000	0.000	0.000	0.000	0.000
338	A	707	HOH	0	0.026	0.017	49.436	0.001	0.001	0.000	0.000	0.000	0.000
339	A	725	HOH	0	-0.020	-0.008	18.907	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	727	HOH	0	0.020	0.011	37.316	0.000	0.000	0.000	0.000	0.000	0.000
341	A	796	HOH	0	-0.026	-0.029	20.811	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5Y )