FMO DATABASE

FMODB ID: MM1ZZ

Calculation Name: 5RF9-A-Xray108

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: 2020-04-16

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	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for 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	-4439687.464032
FMO2-HF: Nuclear repulsion	4315568.482654
FMO2-HF: Total energy	-124118.981378
FMO2-MP2: Total energy	-124468.453586

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.
-81.028	-61.613	39.077	-19.278	-39.215	0.038

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.
-81.028	-61.613	39.077	-19.278	-39.215	-0.038

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 : -0.038 / q_NPA : 0.008

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	0.008	0.003	24.807	-0.022	-0.022	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.070	-0.029	25.493	0.019	0.019	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.006	21.549	0.024	0.024	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.948	0.959	21.708	-0.474	-0.474	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.952	21.101	-0.379	-0.379	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.005	15.830	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.023	15.296	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.017	-0.009	9.466	0.069	0.069	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	0.000	9.253	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.023	9.317	0.541	0.541	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.035	6.678	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.840	0.901	1.914	-45.924	-43.840	12.001	-4.895	-9.190	0.062
13	A	13	VAL	0	0.056	0.031	4.354	-1.923	-1.821	0.000	-0.006	-0.096	0.000
14	A	14	GLU	-1	-0.822	-0.895	7.707	0.607	0.607	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.017	5.325	-0.315	-0.315	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.055	-0.024	5.712	-0.943	-0.943	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.033	7.943	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.009	11.456	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.008	14.133	0.112	0.112	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.027	17.889	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.023	0.015	20.208	0.052	0.052	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.011	23.933	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.008	26.832	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.015	29.059	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.013	0.017	26.031	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	-0.010	22.354	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.034	-0.018	20.712	0.031	0.031	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.065	-0.036	16.321	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.006	15.883	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.003	9.986	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.012	10.129	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.006	7.438	-0.247	-0.247	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.882	7.845	-2.310	-2.310	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.906	9.487	-1.098	-1.098	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.005	12.381	0.240	0.240	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.008	12.920	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.013	0.013	13.535	0.127	0.127	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.002	16.398	0.030	0.030	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.032	19.173	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.896	22.532	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.045	25.348	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.006	23.262	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.067	-0.048	25.877	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.105	-0.037	28.845	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	-0.001	31.090	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.011	-0.040	33.886	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.891	-0.932	34.703	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.874	34.320	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	0.005	30.455	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.025	34.553	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.102	-0.057	37.798	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.041	33.336	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.007	-0.013	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.039	29.628	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.827	-0.907	32.034	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.866	-0.923	33.577	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.038	32.873	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.012	27.350	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.011	31.447	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.945	34.074	0.109	0.109	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.878	0.963	28.836	0.129	0.129	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.012	-0.003	29.214	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	0.013	24.349	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.044	0.024	24.642	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.020	-0.011	26.667	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.007	22.524	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	0.006	22.643	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.007	0.021	16.256	0.027	0.027	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.023	17.816	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.040	12.332	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.013	14.078	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.009	14.713	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	-0.002	14.397	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	0.013	16.969	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.022	0.014	13.057	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.928	0.969	17.267	0.573	0.573	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.020	18.695	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.045	18.601	0.055	0.055	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.008	21.496	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.882	0.945	21.455	0.258	0.258	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.004	22.274	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.025	23.490	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.021	20.217	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.015	23.362	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.003	24.923	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.025	19.733	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.047	-0.028	21.740	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.954	18.724	0.390	0.390	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.023	18.293	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.921	16.512	0.829	0.829	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.009	13.759	0.091	0.091	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.876	-0.941	16.044	-0.792	-0.792	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.017	10.806	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.043	0.007	8.781	0.046	0.046	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.017	6.501	-0.241	-0.241	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.005	4.641	-1.326	-1.178	0.000	-0.031	-0.117	0.000
97	A	97	LYS	1	0.884	0.938	2.415	-5.474	-2.271	2.616	-2.058	-3.761	-0.007
98	A	98	THR	0	0.035	0.022	2.455	-5.007	-2.624	1.761	-1.163	-2.980	-0.027
99	A	99	PRO	0	-0.041	-0.006	2.231	-10.723	-6.249	5.326	-3.700	-6.100	-0.008
100	A	100	LYS	1	0.845	0.893	1.772	-5.825	-6.733	10.360	-1.737	-7.715	0.010
101	A	101	TYR	0	-0.057	-0.054	3.396	0.663	1.528	0.015	-0.311	-0.570	-0.004
102	A	102	LYS	1	0.968	0.976	6.123	-0.257	-0.257	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.010	9.651	0.156	0.156	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.002	12.420	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.903	14.928	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.019	16.408	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.017	19.002	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.009	21.902	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.001	-0.014	23.814	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.063	-0.027	18.145	0.055	0.055	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.034	17.825	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	0.004	14.948	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.000	0.006	13.217	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.023	0.014	14.887	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.010	10.892	0.051	0.051	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.051	14.872	-0.106	-0.106	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.004	14.906	0.054	0.054	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.025	17.606	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.003	19.206	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.013	15.831	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.021	14.452	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.016	-0.014	12.040	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.096	-0.042	15.276	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.003	17.416	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.011	13.787	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	-0.006	16.605	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.021	15.643	0.124	0.124	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	0.001	18.886	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.014	19.787	0.043	0.043	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.024	21.400	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.812	23.016	-0.240	-0.240	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.012	26.726	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.022	28.928	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.004	-0.017	25.232	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	-0.017	26.753	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.009	21.565	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.943	25.387	-0.246	-0.246	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.002	24.119	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.025	23.533	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.016	20.223	0.034	0.034	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.044	24.733	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.027	25.404	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.020	24.198	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.024	-0.020	21.078	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.033	-0.003	20.406	0.025	0.025	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.011	18.670	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.036	-0.019	16.261	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.044	-0.031	12.258	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.019	15.231	0.104	0.104	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.039	9.475	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.021	10.598	0.041	0.041	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.033	-0.013	4.529	0.212	0.325	0.000	-0.005	-0.108	0.000
153	A	153	ASP	-1	-0.843	-0.925	6.948	0.679	0.679	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.031	-0.027	6.458	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.795	-0.884	2.373	-8.115	-5.015	3.778	-2.805	-4.072	-0.040
156	A	156	CYS	0	-0.046	-0.018	2.918	0.141	0.905	0.669	-0.385	-1.048	-0.007
157	A	157	VAL	0	0.005	0.009	3.498	0.418	0.863	0.007	-0.051	-0.402	0.000
158	A	158	SER	0	-0.019	-0.004	5.848	-0.724	-0.724	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.013	7.664	0.194	0.194	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.021	11.530	-0.122	-0.122	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.022	15.088	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.010	0.034	16.242	0.032	0.032	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.048	0.024	18.668	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.023	-0.006	21.549	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	0.012	24.622	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.907	27.538	0.161	0.161	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.007	29.938	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.001	33.073	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.023	35.143	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.016	32.645	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.003	29.868	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.029	-0.032	25.631	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.019	26.134	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.017	-0.004	22.761	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.008	20.316	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.717	-0.842	18.038	0.032	0.032	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.018	13.592	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.977	16.832	-0.246	-0.246	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	-0.003	19.535	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.020	21.867	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.013	22.945	0.024	0.024	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.022	18.344	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.011	25.018	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.022	28.700	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.005	28.518	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.011	29.896	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.692	-0.780	28.211	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.888	0.936	30.357	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.004	33.844	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	-0.021	35.532	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.009	-0.010	36.985	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.018	32.746	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.002	35.944	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.009	0.006	32.984	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.004	34.237	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.009	35.085	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.884	30.618	0.193	0.193	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.021	-0.036	32.569	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.007	30.879	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.009	24.997	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.031	28.259	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.004	25.305	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.015	-0.023	22.927	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.031	25.738	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.011	28.931	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.025	23.817	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.006	25.835	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.001	26.741	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.033	27.022	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	24.820	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.005	26.402	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.016	29.777	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	0.001	25.200	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.050	-0.032	25.190	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.011	29.280	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.818	-0.894	32.146	0.232	0.232	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.849	0.895	32.150	-0.227	-0.227	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.018	36.295	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.001	32.872	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	0.001	34.908	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.011	38.745	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.951	41.574	-0.112	-0.112	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.018	42.774	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.003	39.997	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.044	39.142	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.012	40.331	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.034	34.289	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.004	38.299	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.880	41.329	0.099	0.099	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.016	35.113	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.002	36.148	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.005	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.008	40.724	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.001	36.262	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.014	38.243	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.877	0.960	39.874	-0.100	-0.100	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.070	-0.070	38.786	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.006	37.057	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.000	33.136	0.015	0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.890	29.792	0.130	0.130	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.001	32.955	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.006	30.286	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.002	30.054	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.032	31.421	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.863	-0.924	27.149	0.122	0.122	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	0.000	26.448	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.009	27.541	0.016	0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.854	-0.916	27.486	0.142	0.142	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.027	-0.006	22.149	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.014	23.959	0.024	0.024	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.035	26.421	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.024	22.586	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.018	22.934	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.019	26.319	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.020	27.777	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.009	24.360	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.060	28.292	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.024	31.011	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.002	32.759	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.079	0.069	32.892	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.020	30.460	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.010	33.133	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.790	-0.876	36.591	0.131	0.131	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.016	31.212	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.040	34.246	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.022	36.032	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.011	36.597	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	-0.001	32.968	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.851	0.929	36.697	-0.107	-0.107	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.847	-0.942	39.905	0.111	0.111	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.000	0.012	36.059	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.006	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.064	-0.021	40.202	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.052	43.297	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.036	0.033	41.422	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.017	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.107	-0.053	40.766	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.007	42.331	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.883	0.959	39.771	-0.146	-0.146	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.001	-0.011	35.047	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	0.015	31.459	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.016	-0.009	27.035	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.043	-0.012	29.803	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.017	30.574	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.001	32.671	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.014	31.344	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.025	32.294	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.862	26.895	0.320	0.320	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.715	-0.810	26.961	0.254	0.254	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.877	22.702	0.340	0.340	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.013	20.622	0.054	0.054	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.041	0.028	18.159	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.007	20.752	0.025	0.025	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.012	16.093	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.815	16.484	0.652	0.652	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.018	-0.003	17.656	0.038	0.038	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.058	0.032	17.944	0.009	0.009	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.897	0.971	11.729	-0.834	-0.834	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.005	-0.023	16.004	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.043	17.964	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.058	17.238	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.020	0.003	16.193	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.078	-0.044	10.375	0.035	0.035	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.954	-0.965	7.524	1.806	1.806	0.000	0.000	0.000	0.000
305	A	537	HOH	0	-0.008	-0.030	13.407	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	546	HOH	0	-0.044	-0.033	40.871	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	551	HOH	0	-0.029	-0.034	2.222	-0.469	0.404	1.304	-0.917	-1.261	-0.008
308	A	579	HOH	0	-0.060	-0.050	32.198	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	582	HOH	0	-0.020	-0.027	20.582	0.012	0.012	0.000	0.000	0.000	0.000
310	A	587	HOH	0	-0.037	-0.041	24.463	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	593	HOH	0	-0.004	-0.008	17.758	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	594	HOH	0	-0.013	-0.017	31.823	0.000	0.000	0.000	0.000	0.000	0.000
313	A	596	HOH	0	-0.003	-0.003	22.027	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	598	HOH	0	-0.007	0.003	43.563	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	602	HOH	0	-0.026	-0.041	18.783	0.029	0.029	0.000	0.000	0.000	0.000
316	A	608	HOH	0	0.007	0.005	2.672	3.243	4.047	0.125	-0.385	-0.544	-0.001
317	A	609	HOH	0	-0.026	-0.033	14.616	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	612	HOH	0	-0.035	-0.031	27.116	0.001	0.001	0.000	0.000	0.000	0.000
319	A	615	HOH	0	-0.043	-0.043	25.584	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	627	HOH	0	-0.015	-0.025	25.953	0.001	0.001	0.000	0.000	0.000	0.000
321	A	630	HOH	0	-0.020	-0.046	25.505	0.011	0.011	0.000	0.000	0.000	0.000
322	A	644	HOH	0	-0.012	-0.007	24.560	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	656	HOH	0	0.002	-0.005	29.491	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	659	HOH	0	0.001	-0.006	21.280	0.015	0.015	0.000	0.000	0.000	0.000
325	A	664	HOH	0	0.004	-0.007	27.364	0.000	0.000	0.000	0.000	0.000	0.000
326	A	665	HOH	0	-0.008	-0.048	29.228	0.004	0.004	0.000	0.000	0.000	0.000
327	A	667	HOH	0	-0.022	-0.018	39.862	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	673	HOH	0	-0.009	-0.010	17.671	0.023	0.023	0.000	0.000	0.000	0.000
329	A	700	HOH	0	-0.021	-0.017	7.386	0.179	0.179	0.000	0.000	0.000	0.000
330	A	708	HOH	0	0.011	-0.003	35.499	0.004	0.004	0.000	0.000	0.000	0.000
331	A	725	HOH	0	0.008	-0.001	29.373	0.006	0.006	0.000	0.000	0.000	0.000
332	A	742	HOH	0	0.047	0.029	32.887	0.000	0.000	0.000	0.000	0.000	0.000
333	A	793	HOH	0	0.018	0.015	2.321	0.064	1.029	1.115	-0.829	-1.251	-0.008
334	A	831	HOH	0	0.013	0.008	34.771	0.002	0.002	0.000	0.000	0.000	0.000

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