FMO DATABASE

FMODB ID: 3NR8L

Calculation Name: 5RGJ-A-Xray170

Preferred Name:

Target Type:

Ligand Name: (5s)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

ligand 3-letter code: U0S

PDB ID: 5RGJ

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4418109.796442
FMO2-HF: Nuclear repulsion	4294409.021753
FMO2-HF: Total energy	-123700.774689
FMO2-MP2: Total energy	-124049.192201

3D Structure

Snapshot

Ligand structure

U0S

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.
-37.309	-25.809	19.510	-7.558	-23.448	0.053

Interactive mode: IFIE and PIEDA for fragment #330(A:404:U0S )

Summations of interaction energy for fragment #330(A:404:U0S )

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.
-37.309	-25.809	19.51	-7.558	-23.448	-0.053

Interaction energy analysis for fragmet #330(A:404:U0S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / 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	0.023	0.008	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.051	-0.014	27.323	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.008	24.341	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.934	0.951	22.970	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.939	0.984	21.988	0.069	0.069	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.003	17.026	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.017	15.323	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.005	-0.018	10.751	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.007	9.157	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.023	9.159	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.036	6.620	-0.285	-0.285	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.929	0.961	2.127	-9.110	-8.786	3.928	-1.049	-3.202	0.005
13	A	13	VAL	0	0.051	0.034	4.132	-1.620	-1.453	0.000	-0.003	-0.164	0.000
14	A	14	GLU	-1	-0.835	-0.907	7.409	-0.283	-0.283	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.074	-0.020	4.758	0.330	0.389	0.000	-0.009	-0.050	0.000
16	A	16	CYS	0	-0.047	-0.028	5.574	-0.582	-0.582	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.056	0.011	7.966	0.217	0.217	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	-0.001	11.402	0.112	0.112	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.020	0.009	13.794	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.024	17.566	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.018	-0.008	20.004	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.017	23.646	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.005	26.588	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.016	-0.009	28.760	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.020	0.014	26.050	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.006	0.018	22.026	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.016	20.546	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.024	16.292	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.004	15.781	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	0.002	9.700	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.011	9.849	0.057	0.057	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.006	7.228	-0.712	-0.712	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.870	7.809	-2.221	-2.221	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.920	-0.955	9.464	-1.092	-1.092	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.007	12.392	0.290	0.290	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.009	12.908	-0.229	-0.229	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.017	-0.010	12.883	0.258	0.258	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.010	16.173	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.030	18.915	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.820	0.885	22.230	0.326	0.326	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.073	-0.053	25.056	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.013	23.126	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.070	-0.056	25.666	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.101	-0.028	28.624	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.043	0.041	30.618	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.000	-0.036	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.869	-0.936	34.379	-0.157	-0.157	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.828	-0.916	34.009	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	0.004	30.119	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.023	34.243	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.048	37.541	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.048	33.066	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.031	0.025	35.429	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.037	29.272	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.888	-0.953	31.847	-0.294	-0.294	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.910	-0.962	33.217	-0.189	-0.189	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.039	32.612	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.010	27.171	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.022	-0.001	31.173	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.886	0.952	33.939	0.184	0.184	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.903	0.971	28.790	0.246	0.246	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.014	29.304	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.055	0.046	24.378	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.046	0.053	24.830	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.008	26.736	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.009	22.418	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.008	22.290	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.002	15.849	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.002	16.061	0.054	0.054	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.026	10.885	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.001	11.559	0.105	0.105	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.004	0.000	12.352	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.031	-0.004	11.394	0.044	0.044	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.015	-0.008	14.445	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.005	12.460	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.953	0.992	16.381	0.299	0.299	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.011	18.569	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.043	18.759	0.066	0.066	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.032	-0.019	21.606	0.030	0.030	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.883	0.927	21.583	0.334	0.334	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.032	-0.005	22.375	0.033	0.033	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.062	0.057	23.249	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.017	20.938	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.019	23.759	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.027	-0.008	25.087	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.020	0.019	19.627	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.017	21.433	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.953	18.351	0.595	0.595	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.024	18.296	0.086	0.086	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.977	1.005	17.125	0.545	0.545	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.014	13.889	0.116	0.116	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.955	16.047	-0.491	-0.491	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.018	10.461	0.079	0.079	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.003	8.740	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.025	-0.020	6.407	0.587	0.587	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.007	3.698	-2.239	-1.399	0.024	-0.261	-0.604	0.001
97	A	97	LYS	1	0.934	0.966	2.222	-12.968	-6.824	7.818	-4.530	-9.431	-0.007
98	A	98	THR	0	0.035	0.026	2.517	-8.683	-6.940	1.811	0.174	-3.727	-0.028
99	A	99	PRO	0	-0.034	-0.010	1.970	-7.472	-5.314	5.401	-3.175	-4.384	-0.017
100	A	100	LYS	1	0.904	0.942	2.957	3.513	1.600	0.140	2.316	-0.542	-0.001
101	A	101	TYR	0	-0.037	-0.037	5.439	0.239	0.239	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.961	0.975	8.354	0.745	0.745	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.019	12.048	-0.098	-0.098	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.004	14.913	0.088	0.088	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.892	17.313	0.332	0.332	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.026	18.649	0.032	0.032	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.011	21.344	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.004	24.337	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.008	26.230	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.053	-0.025	20.814	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.034	20.124	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	-0.005	16.126	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.003	13.653	0.066	0.066	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.015	15.092	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.017	10.718	0.060	0.060	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.049	14.638	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.027	0.010	14.745	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.026	17.462	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	0.007	18.927	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.007	15.628	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.023	14.093	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.021	11.813	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.092	-0.042	15.013	0.077	0.077	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.040	0.009	17.122	0.056	0.056	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.012	13.742	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.004	16.410	0.057	0.057	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.028	0.034	17.311	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.000	0.020	19.615	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.010	-0.002	21.134	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.021	0.027	22.853	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.831	24.530	0.149	0.149	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.008	28.256	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.022	0.024	30.861	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.021	27.243	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.027	27.902	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.014	22.115	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.907	0.961	26.003	0.125	0.125	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.013	23.975	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.065	-0.045	23.309	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.016	19.973	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.057	0.045	24.509	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.061	0.020	25.325	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.016	24.276	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.019	21.039	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.024	0.007	20.368	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.047	0.001	18.534	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.023	16.151	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.034	-0.029	11.985	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.018	15.119	0.055	0.055	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.039	10.198	-0.146	-0.146	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.006	12.301	0.182	0.182	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.021	7.038	-0.227	-0.227	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.942	-0.952	9.769	0.186	0.186	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.068	0.028	9.219	0.127	0.127	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.866	-0.933	4.888	1.974	1.974	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.072	-0.031	4.715	-0.648	-0.555	0.000	-0.005	-0.087	0.000
157	A	157	VAL	0	-0.016	-0.011	5.167	0.205	0.205	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	-0.004	7.884	-0.192	-0.192	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.011	7.818	0.136	0.136	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.011	12.988	0.061	0.061	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.044	-0.002	16.275	0.072	0.072	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.043	15.935	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.029	18.562	0.041	0.041	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.012	-0.001	21.280	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.006	0.016	24.330	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.868	-0.926	27.312	-0.188	-0.188	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.025	-0.008	29.714	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	-0.001	32.934	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.022	35.295	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.019	32.247	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.027	0.003	29.884	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.025	25.485	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.019	26.681	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.004	23.043	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.006	20.668	0.030	0.030	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.752	-0.864	19.440	-0.514	-0.514	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.030	14.196	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.973	-0.970	17.581	-0.585	-0.585	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	-0.010	20.486	0.044	0.044	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.003	22.452	0.067	0.067	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.060	0.008	24.135	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.028	19.950	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.005	26.500	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.022	30.192	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.043	-0.008	29.510	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.017	0.007	30.559	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.823	27.961	-0.300	-0.300	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.865	0.916	30.047	0.168	0.168	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.003	33.522	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.015	35.224	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.016	-0.011	36.979	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.032	0.019	32.500	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	0.010	36.129	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.015	33.948	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	-0.001	35.398	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.010	36.229	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.828	-0.905	32.093	-0.136	-0.136	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.046	34.554	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.007	0.003	33.002	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.033	-0.008	27.260	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.029	31.005	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.003	28.509	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.014	-0.019	25.550	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.013	28.708	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.007	31.705	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.016	27.254	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.001	28.083	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.015	29.582	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.038	30.544	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.023	27.685	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.008	29.431	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.014	32.481	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.018	0.003	28.734	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.043	27.767	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.038	-0.013	31.845	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.795	-0.878	34.655	0.033	0.033	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.851	0.886	35.430	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.025	39.193	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.001	-0.003	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.010	38.375	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.001	0.015	41.979	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.944	45.168	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.019	46.367	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.004	43.999	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.034	43.041	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.022	44.397	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.032	38.290	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	0.001	42.179	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.888	45.026	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.011	38.258	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	-0.002	39.622	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	0.007	42.412	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	-0.002	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.006	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.015	41.024	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.965	42.707	0.035	0.035	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.025	41.057	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	0.003	38.931	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.004	-0.012	35.730	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.886	-0.905	32.514	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.011	0.015	35.749	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.033	-0.015	33.900	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.007	33.735	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.025	-0.014	35.422	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.833	-0.910	31.227	-0.079	-0.079	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.035	-0.017	30.046	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.019	31.682	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.912	32.015	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.033	26.502	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.042	-0.020	28.281	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.029	30.589	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.022	27.297	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.014	26.995	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.015	30.379	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.011	32.191	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.020	27.617	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.048	32.355	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.023	0.025	34.822	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.006	36.647	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.048	36.932	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.021	34.518	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.023	37.167	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.802	-0.886	40.555	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.012	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.031	37.937	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.022	39.544	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.011	40.066	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	-0.002	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.876	0.925	39.731	0.019	0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.911	-0.971	42.919	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.033	-0.006	38.582	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.016	39.039	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.067	-0.029	42.593	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.045	-0.020	45.732	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.015	43.251	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.024	37.699	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.063	-0.031	42.707	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.002	43.815	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.961	41.723	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.011	-0.014	36.614	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.005	33.664	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	-0.003	29.246	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.048	-0.014	31.274	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.021	32.032	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.006	34.008	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.011	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.017	34.428	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.831	-0.902	28.893	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.715	-0.827	29.264	-0.091	-0.091	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.902	24.296	-0.157	-0.157	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.012	22.828	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.029	0.027	21.305	0.013	0.013	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.005	24.031	0.018	0.018	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.013	20.116	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.779	-0.849	19.261	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	0.002	20.853	0.029	0.029	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.015	21.964	0.020	0.020	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.926	0.966	15.208	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.005	-0.005	19.725	0.046	0.046	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.043	20.887	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.068	-0.027	20.945	0.016	0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.013	19.307	0.022	0.022	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.037	14.424	0.047	0.047	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.964	10.874	0.839	0.839	0.000	0.000	0.000	0.000
305	A	517	HOH	0	-0.006	-0.026	13.470	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	542	HOH	0	0.015	0.004	19.736	0.010	0.010	0.000	0.000	0.000	0.000
307	A	559	HOH	0	-0.052	-0.050	2.743	-0.385	0.925	0.341	-0.759	-0.892	-0.005
308	A	561	HOH	0	-0.005	-0.032	28.399	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	577	HOH	0	0.026	0.018	22.475	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	591	HOH	0	-0.037	-0.027	3.086	0.857	1.432	0.047	-0.257	-0.365	-0.001
311	A	593	HOH	0	-0.024	-0.028	25.259	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	597	HOH	0	-0.031	-0.026	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	603	HOH	0	-0.020	-0.027	21.062	0.003	0.003	0.000	0.000	0.000	0.000
314	A	609	HOH	0	-0.009	-0.013	35.657	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	624	HOH	0	-0.032	-0.037	25.444	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	628	HOH	0	-0.034	-0.025	25.255	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	631	HOH	0	0.000	-0.003	33.127	0.005	0.005	0.000	0.000	0.000	0.000
318	A	634	HOH	0	-0.004	-0.014	19.459	0.012	0.012	0.000	0.000	0.000	0.000
319	A	645	HOH	0	0.014	0.014	16.593	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	648	HOH	0	-0.017	-0.016	6.608	0.368	0.368	0.000	0.000	0.000	0.000
321	A	649	HOH	0	-0.003	-0.009	11.897	0.114	0.114	0.000	0.000	0.000	0.000
322	A	651	HOH	0	-0.004	-0.018	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	661	HOH	0	0.020	-0.003	29.684	0.008	0.008	0.000	0.000	0.000	0.000
324	A	669	HOH	0	-0.006	-0.009	26.740	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	673	HOH	0	0.010	0.003	30.157	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	682	HOH	0	0.008	0.001	28.099	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	708	HOH	0	0.005	-0.003	20.428	0.013	0.013	0.000	0.000	0.000	0.000
328	A	716	HOH	0	0.032	0.020	39.794	0.000	0.000	0.000	0.000	0.000	0.000
329	A	724	HOH	0	0.022	0.015	32.475	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #330(A:404:U0S )