FMO DATABASE

FMODB ID: R12V8

Calculation Name: 5RF9-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-[(2~{s})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone

ligand 3-letter code: S7D

PDB ID: 5RF9

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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4440927.830219
FMO2-HF: Nuclear repulsion	4316809.882717
FMO2-HF: Total energy	-124117.947503
FMO2-MP2: Total energy	-124467.399615

3D Structure

Snapshot

Ligand structure

S7D

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.
-70.507	-57.592	39.763	-16.165	-36.516	0.019

Interactive mode: IFIE and PIEDA for fragment #335(A:404:S7D )

Summations of interaction energy for fragment #335(A:404:S7D )

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.
-70.507	-57.592	39.763	-16.165	-36.516	-0.019

Interaction energy analysis for fragmet #335(A:404:S7D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : 0.021

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	0.040	0.009	24.422	-0.021	-0.021	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.083	-0.025	25.055	0.023	0.023	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.007	-0.006	21.476	0.031	0.031	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.952	21.563	-0.495	-0.495	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.983	20.677	-0.338	-0.338	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.002	15.834	0.023	0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.021	14.613	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.017	9.308	0.118	0.118	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.009	8.844	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.022	9.102	0.455	0.455	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.032	6.506	-0.139	-0.139	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.854	0.901	1.928	-43.657	-44.286	16.049	-4.895	-10.525	0.063
13	A	13	VAL	0	0.065	0.040	4.404	-2.770	-2.639	0.000	-0.011	-0.120	0.000
14	A	14	GLU	-1	-0.833	-0.907	7.445	0.310	0.310	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.024	4.628	-0.284	-0.194	0.000	-0.007	-0.083	0.000
16	A	16	CYS	0	-0.046	-0.026	5.424	-1.066	-1.066	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.021	7.775	0.114	0.114	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.008	11.264	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.003	13.782	0.139	0.139	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.026	17.525	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.022	20.070	0.066	0.066	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.007	23.682	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.003	26.725	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.012	28.689	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.011	0.020	25.761	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.013	-0.016	21.876	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.026	20.485	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.055	-0.026	16.097	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.003	15.725	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.004	9.721	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.017	10.004	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.006	7.595	-0.502	-0.502	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.885	7.743	-2.911	-2.911	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.929	-0.954	9.390	-1.531	-1.531	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.010	12.265	0.330	0.330	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.009	12.783	-0.180	-0.180	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.010	13.188	0.221	0.221	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.006	16.254	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.032	19.023	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.820	0.884	22.360	0.223	0.223	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.045	25.214	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.009	0.005	23.228	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.071	-0.055	25.724	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.099	-0.028	28.716	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.048	0.032	30.926	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	-0.039	33.690	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.886	-0.933	34.510	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.813	-0.901	34.150	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.012	-0.001	30.345	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.014	0.030	34.363	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.036	37.614	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.058	33.212	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.033	0.025	35.529	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.035	29.424	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.853	-0.923	32.050	-0.295	-0.295	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.882	-0.944	33.487	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.035	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.021	-0.017	27.274	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.017	31.294	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.944	33.925	0.197	0.197	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.892	0.965	28.638	0.257	0.257	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	-0.010	29.043	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.042	0.030	24.074	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.024	0.019	24.460	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.020	-0.005	26.478	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.004	22.361	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.009	22.398	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.015	16.001	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.013	17.036	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.080	0.038	11.415	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.012	13.176	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.017	13.877	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.004	13.945	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.046	-0.017	16.134	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	0.019	12.960	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.958	0.991	17.064	0.680	0.680	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.020	18.516	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.049	18.601	0.082	0.082	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.014	21.346	0.036	0.036	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.889	0.937	21.306	0.404	0.404	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.000	22.224	0.031	0.031	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.051	0.048	23.370	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.018	0.015	20.286	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.018	23.204	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.016	24.671	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.018	0.022	19.462	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.041	-0.020	21.614	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.904	0.956	18.472	0.619	0.619	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.023	18.144	0.058	0.058	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.976	1.005	16.923	0.815	0.815	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.013	13.575	0.127	0.127	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.959	15.895	-0.997	-0.997	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.017	10.730	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.039	0.004	8.670	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.027	6.265	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.004	4.739	-1.493	-1.323	0.000	-0.035	-0.135	0.000
97	A	97	LYS	1	0.920	0.957	2.250	-4.568	-1.928	4.515	-2.482	-4.674	-0.010
98	A	98	THR	0	0.035	0.025	2.458	-4.978	-3.922	2.393	-0.062	-3.387	-0.025
99	A	99	PRO	0	-0.043	-0.010	2.077	-11.158	-7.095	5.140	-3.309	-5.894	-0.027
100	A	100	LYS	1	0.992	0.980	1.664	-2.843	-4.990	9.908	-1.850	-5.911	0.007
101	A	101	TYR	0	-0.056	-0.049	3.478	-0.280	0.471	0.021	-0.194	-0.578	-0.002
102	A	102	LYS	1	0.967	0.976	6.174	0.419	0.419	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	0.012	9.487	0.047	0.047	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	-0.001	11.526	0.027	0.027	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.893	14.221	0.162	0.162	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.021	15.558	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.010	18.070	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.003	21.064	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.002	-0.012	23.097	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.016	17.413	0.067	0.067	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.038	17.114	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.009	0.001	14.024	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.014	-0.002	12.414	0.060	0.060	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.019	14.027	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.015	10.968	0.086	0.086	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.043	14.865	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	0.009	14.617	0.036	0.036	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.043	0.026	17.343	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	0.006	18.612	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.008	15.491	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.026	13.818	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.027	-0.009	11.611	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.040	14.849	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.002	17.318	0.038	0.038	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.011	13.854	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	0.002	16.580	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.027	15.225	0.077	0.077	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.009	18.095	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.019	0.004	19.011	0.037	0.037	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.031	20.519	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.833	22.085	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.023	0.012	25.829	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	0.026	28.057	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.019	24.546	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.026	25.939	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.008	20.874	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.916	0.966	24.456	-0.150	-0.150	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.014	23.405	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.043	23.518	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.016	19.933	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.053	0.042	24.449	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.027	25.142	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.018	23.967	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.025	20.828	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	0.009	20.153	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.054	0.004	18.460	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.039	15.996	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.040	-0.028	12.021	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.018	14.599	0.128	0.128	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.035	8.642	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.027	0.015	9.710	0.173	0.173	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.017	3.999	-0.095	0.064	0.001	-0.015	-0.144	0.000
153	A	153	ASP	-1	-0.849	-0.930	6.413	0.560	0.560	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.052	-0.032	6.246	-0.263	-0.263	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.913	-0.951	2.752	0.100	1.734	0.330	-0.818	-1.146	-0.005
156	A	156	CYS	0	-0.072	-0.033	3.078	-0.524	0.732	0.530	-0.589	-1.198	-0.007
157	A	157	VAL	0	-0.010	0.000	3.124	0.247	1.033	0.054	-0.168	-0.673	0.000
158	A	158	SER	0	-0.012	-0.003	4.975	-0.597	-0.569	0.000	-0.003	-0.025	0.000
159	A	159	PHE	0	0.039	0.010	7.474	0.272	0.272	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.024	0.012	11.085	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.018	14.401	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.039	15.984	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.049	0.031	18.334	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.025	-0.009	21.298	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	0.016	24.392	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.872	-0.929	27.270	0.037	0.037	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.008	29.671	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.002	32.600	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.017	34.020	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.014	32.332	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.026	0.006	29.042	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.018	25.026	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.017	25.565	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.003	22.411	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.010	20.023	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.741	-0.858	17.608	-0.250	-0.250	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.028	13.389	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.983	-0.980	16.619	-0.493	-0.493	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	-0.008	19.381	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.003	21.725	0.042	0.042	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.007	22.624	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.034	17.595	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.004	24.372	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.023	27.976	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.003	27.942	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.004	29.585	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.696	-0.819	28.047	-0.189	-0.189	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.848	0.882	30.092	0.086	0.086	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.008	0.001	33.640	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	-0.019	35.311	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	-0.006	36.686	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.013	32.293	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.013	-0.004	35.381	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.007	32.099	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.006	33.278	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.011	34.103	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.834	-0.910	29.787	0.101	0.101	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.041	31.637	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.006	0.005	30.268	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.012	24.258	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.035	27.752	0.022	0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.006	0.001	24.789	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.013	-0.020	22.311	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.023	25.343	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.013	28.574	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.025	23.698	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.006	0.004	25.579	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.003	26.568	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.034	27.063	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.017	24.753	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	0.002	26.337	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.016	29.694	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.026	-0.005	25.058	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.066	-0.049	24.935	0.028	0.028	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	-0.006	28.957	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.802	-0.887	32.012	0.244	0.244	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.854	0.895	31.953	-0.258	-0.258	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.025	36.152	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.006	-0.004	32.910	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.003	34.939	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.012	38.749	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.947	41.604	-0.117	-0.117	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.018	42.725	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.006	39.898	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.040	39.072	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.031	40.167	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.033	34.028	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.003	38.009	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.880	40.963	0.082	0.082	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.008	34.557	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.004	35.549	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.003	38.560	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.006	40.050	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	-0.001	35.771	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.036	0.015	37.720	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.966	39.253	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.053	-0.049	38.135	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	0.003	36.182	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.004	-0.010	32.629	0.008	0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.904	29.234	0.061	0.061	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.000	0.013	32.324	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.040	-0.017	29.884	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.006	29.526	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.017	31.120	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.841	-0.910	26.726	0.083	0.083	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.013	25.895	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.021	27.355	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.921	27.233	0.133	0.133	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.028	-0.013	22.197	0.020	0.020	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.018	23.946	0.029	0.029	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.033	26.398	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.022	22.720	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.019	23.156	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.008	26.299	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.018	27.626	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.030	-0.009	24.240	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.070	-0.059	28.034	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.023	0.025	30.801	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.004	32.671	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.047	32.925	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.022	30.419	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.023	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.809	-0.889	36.507	0.132	0.132	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.019	31.359	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.033	33.982	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.021	35.836	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.008	36.610	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.000	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.888	0.932	36.436	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.921	-0.979	39.592	0.101	0.101	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.007	35.804	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.014	36.136	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.074	-0.034	39.786	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.049	-0.025	42.950	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.020	41.025	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.022	35.436	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.033	40.457	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.004	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.959	39.659	-0.140	-0.140	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.010	34.937	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.014	31.312	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	-0.006	27.000	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.047	-0.013	29.622	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.015	30.289	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.003	32.355	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.018	30.845	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.018	31.915	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.830	-0.903	26.553	0.259	0.259	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.832	26.490	0.188	0.188	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.806	-0.904	22.082	0.224	0.224	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.015	20.251	0.050	0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.030	17.748	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.007	20.536	0.036	0.036	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.015	15.944	0.021	0.021	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.776	-0.846	15.984	0.582	0.582	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.004	17.507	0.058	0.058	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.048	0.025	17.595	0.025	0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.928	0.962	11.738	-0.758	-0.758	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.011	-0.004	15.864	0.054	0.054	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.044	17.733	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.030	16.607	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.001	0.011	15.770	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.066	-0.040	9.959	0.072	0.072	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.960	-0.969	7.141	2.533	2.533	0.000	0.000	0.000	0.000
305	A	537	HOH	0	-0.003	-0.022	13.228	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	546	HOH	0	-0.054	-0.049	41.132	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	551	HOH	0	-0.058	-0.057	2.399	-1.158	0.277	0.661	-0.973	-1.123	-0.008
308	A	579	HOH	0	-0.069	-0.053	32.230	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	582	HOH	0	-0.006	-0.015	20.306	0.018	0.018	0.000	0.000	0.000	0.000
310	A	587	HOH	0	-0.026	-0.026	23.405	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	593	HOH	0	-0.003	-0.015	17.427	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	594	HOH	0	0.003	-0.001	30.956	0.003	0.003	0.000	0.000	0.000	0.000
313	A	596	HOH	0	0.033	0.018	22.726	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	598	HOH	0	0.024	0.022	44.385	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	602	HOH	0	-0.018	-0.024	18.332	0.027	0.027	0.000	0.000	0.000	0.000
316	A	608	HOH	0	0.010	0.014	3.290	3.430	3.901	0.030	-0.197	-0.304	0.000
317	A	609	HOH	0	0.008	0.013	14.458	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	612	HOH	0	-0.032	-0.026	27.313	0.003	0.003	0.000	0.000	0.000	0.000
319	A	615	HOH	0	-0.035	-0.038	25.545	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	627	HOH	0	-0.007	-0.012	25.133	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	630	HOH	0	0.001	-0.014	24.917	0.008	0.008	0.000	0.000	0.000	0.000
322	A	644	HOH	0	-0.033	-0.022	25.353	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	656	HOH	0	0.007	-0.001	29.362	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	659	HOH	0	0.011	0.006	20.570	0.017	0.017	0.000	0.000	0.000	0.000
325	A	664	HOH	0	0.009	0.003	27.124	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	665	HOH	0	0.022	-0.001	29.210	0.007	0.007	0.000	0.000	0.000	0.000
327	A	667	HOH	0	-0.004	-0.003	40.328	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	673	HOH	0	0.006	-0.001	17.958	0.014	0.014	0.000	0.000	0.000	0.000
329	A	700	HOH	0	-0.013	-0.010	6.657	0.179	0.179	0.000	0.000	0.000	0.000
330	A	708	HOH	0	0.016	0.008	35.459	0.004	0.004	0.000	0.000	0.000	0.000
331	A	725	HOH	0	0.021	0.013	28.811	0.006	0.006	0.000	0.000	0.000	0.000
332	A	742	HOH	0	0.045	0.031	33.378	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	793	HOH	0	0.025	0.016	3.079	0.463	1.484	0.131	-0.557	-0.596	-0.005
334	A	831	HOH	0	0.010	-0.006	35.155	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #335(A:404:S7D )