FMO DATABASE

FMODB ID: LL3R9

Calculation Name: 5RFB-A-Xray108

Preferred Name:

Target Type:

Ligand Name: n-[(1-methyl-1h-1,2,3-triazol-4-yl)methyl]ethanamine

ligand 3-letter code: K3S

PDB ID: 5RFB

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	338
LigandCharge	K3S=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4429390.759176
FMO2-HF: Nuclear repulsion	4305292.426938
FMO2-HF: Total energy	-124098.332238
FMO2-MP2: Total energy	-124447.755621

3D Structure

Snapshot

Ligand structure

K3S

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.
-135.400	-129.382	27.346	-11.808	-21.558	0.089

Interactive mode: IFIE and PIEDA for fragment #338(A:404:K3S )

Summations of interaction energy for fragment #338(A:404:K3S )

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.
-135.4	-129.382	27.346	-11.808	-21.558	-0.089

Interaction energy analysis for fragmet #338(A:404:K3S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.957

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	0.005	0.003	51.064	0.076	0.076	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.054	-0.019	49.717	-0.048	-0.048	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.007	42.911	-0.069	-0.069	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.957	42.729	6.929	6.929	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.893	0.950	37.495	7.835	7.835	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.015	0.011	38.331	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.021	33.224	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.014	31.738	0.206	0.206	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.003	33.263	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.020	29.913	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.037	29.068	-0.370	-0.370	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.863	0.927	27.639	9.811	9.811	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.031	23.899	-0.485	-0.485	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.904	24.365	-10.574	-10.574	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.020	25.183	-0.275	-0.275	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.056	-0.032	20.673	-0.349	-0.349	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.023	19.957	-0.830	-0.830	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	16.131	0.259	0.259	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.026	-0.015	18.894	0.536	0.536	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.021	12.255	-0.832	-0.832	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.013	14.941	0.949	0.949	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.015	10.459	-2.124	-2.124	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	-0.001	13.159	0.842	0.842	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.009	15.645	0.419	0.419	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	0.013	15.559	1.340	1.340	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.014	-0.003	16.385	-0.858	-0.858	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.028	14.485	0.703	0.703	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.038	18.171	0.147	0.147	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.006	15.780	-0.918	-0.918	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	-0.003	15.952	1.086	1.086	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.005	-0.009	15.301	-0.722	-0.722	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.006	16.176	1.236	1.236	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.789	-0.883	15.960	-16.466	-16.466	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.855	-0.918	12.792	-20.146	-20.146	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.006	10.328	-2.175	-2.175	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.003	11.330	1.791	1.791	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.006	11.134	-2.794	-2.794	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.002	11.566	1.067	1.067	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.034	11.792	-1.658	-1.658	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.823	0.888	9.102	22.575	22.575	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.043	10.575	-1.792	-1.792	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.005	10.621	0.514	0.514	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.071	-0.049	7.559	-0.160	-0.160	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.093	-0.038	11.013	-0.489	-0.489	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	-0.011	14.134	0.415	0.415	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	-0.030	17.363	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.860	-0.907	20.126	-14.222	-14.222	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.783	-0.881	14.821	-19.199	-19.199	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.010	16.740	-0.588	-0.588	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.022	18.315	0.407	0.407	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.101	-0.070	17.487	1.146	1.146	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.046	13.284	-0.272	-0.272	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.020	10.612	-0.543	-0.543	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.024	8.417	-1.841	-1.841	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.855	-0.940	4.347	-45.122	-44.978	0.000	-0.020	-0.124	0.000
56	A	56	ASP	-1	-0.897	-0.936	5.687	-27.744	-27.744	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.040	8.282	-1.393	-1.393	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.008	2.713	-2.246	-1.150	0.337	-0.249	-1.185	-0.003
59	A	59	ILE	0	-0.035	-0.002	4.549	-5.701	-5.485	0.000	-0.012	-0.204	0.000
60	A	60	ARG	1	0.873	0.943	5.519	27.416	27.416	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.965	5.333	31.218	31.218	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.009	-0.011	4.553	-7.860	-7.545	0.000	-0.019	-0.296	0.000
63	A	63	ASN	0	0.054	0.033	2.755	-2.961	-1.098	0.918	-0.931	-1.851	-0.004
64	A	64	HIS	0	0.050	0.056	5.578	1.066	1.066	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.011	-0.006	8.511	0.560	0.560	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.014	5.340	1.809	1.809	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.032	0.037	10.564	0.272	0.272	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.030	11.869	0.516	0.516	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.000	0.011	14.749	0.158	0.158	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.037	18.301	0.104	0.104	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.016	20.250	0.448	0.448	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.022	22.973	-0.275	-0.275	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.001	19.628	0.139	0.139	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.001	0.015	15.466	-0.842	-0.842	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.011	13.977	0.303	0.303	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.964	9.538	18.437	18.437	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.009	0.005	6.081	-0.154	-0.154	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.044	-0.038	5.535	-1.416	-1.416	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.029	-0.016	2.581	-3.827	-3.063	2.264	-1.429	-1.598	0.009
80	A	80	HIS	0	0.021	0.005	2.253	-21.251	-18.267	12.171	-4.320	-10.835	-0.035
81	A	81	SER	0	-0.044	-0.007	1.820	-29.519	-31.112	11.654	-4.940	-5.121	-0.056
82	A	82	MET	0	0.019	0.036	3.491	7.600	7.816	0.002	0.113	-0.332	0.000
83	A	83	GLN	0	0.021	0.025	5.362	-1.209	-1.196	0.000	-0.001	-0.012	0.000
84	A	84	ASN	0	-0.020	-0.007	8.714	1.234	1.234	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.006	10.094	-1.633	-1.633	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.020	10.642	0.652	0.652	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.028	5.402	-3.475	-3.475	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.956	6.971	31.454	31.454	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.024	6.473	-5.982	-5.982	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.860	0.945	6.623	25.202	25.202	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.003	7.780	-1.206	-1.206	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.889	-0.952	10.493	-18.323	-18.323	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.018	11.784	1.421	1.421	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.002	15.301	-0.570	-0.570	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.015	17.163	1.150	1.150	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	0.003	19.295	0.370	0.370	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.873	0.935	22.729	12.476	12.476	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.019	20.424	-0.118	-0.118	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.004	22.655	0.435	0.435	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.915	24.168	9.383	9.383	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.055	18.069	0.213	0.213	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.970	22.645	10.619	10.619	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.015	15.387	0.197	0.197	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.005	20.937	0.262	0.262	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.902	20.314	13.424	13.424	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.020	23.429	0.410	0.410	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.017	26.544	-0.215	-0.215	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.012	29.342	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.011	31.141	0.224	0.224	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.052	-0.025	30.328	0.255	0.255	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.034	31.284	-0.251	-0.251	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.001	26.275	-0.240	-0.240	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.013	29.690	0.304	0.304	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.010	26.029	-0.493	-0.493	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.010	25.860	0.418	0.418	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.053	25.658	-0.593	-0.593	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	0.000	23.438	0.370	0.370	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.063	0.027	24.018	-0.254	-0.254	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	0.002	21.967	-0.109	-0.109	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.017	21.743	0.040	0.040	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.020	22.335	0.318	0.318	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.019	26.157	0.043	0.043	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.088	-0.042	28.058	0.316	0.316	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.034	0.002	30.194	0.417	0.417	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	30.319	-0.405	-0.405	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.004	28.885	0.339	0.339	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.018	31.717	-0.489	-0.489	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	0.001	29.957	0.047	0.047	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.011	31.996	0.068	0.068	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.024	25.119	-0.152	-0.152	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.809	29.815	8.948	8.948	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.007	30.923	-0.350	-0.350	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.014	31.352	-0.302	-0.302	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.036	-0.043	26.147	-0.375	-0.375	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.009	26.372	-0.418	-0.418	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.010	26.203	0.183	0.183	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.938	29.231	8.421	8.421	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.002	29.195	0.140	0.140	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.022	29.857	0.388	0.388	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.031	-0.021	25.115	-0.230	-0.230	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.048	27.561	0.137	0.137	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.059	0.026	24.243	-0.691	-0.691	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.046	0.018	21.869	0.303	0.303	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.021	22.163	-0.406	-0.406	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.016	0.008	18.422	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.047	0.006	17.765	-0.294	-0.294	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.028	-0.014	18.445	0.194	0.194	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.035	-0.027	19.646	-0.284	-0.284	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.020	22.368	0.631	0.631	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.038	24.024	-0.458	-0.458	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.012	26.391	0.696	0.696	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.022	28.507	-0.413	-0.413	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.950	31.019	-8.979	-8.979	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.027	32.805	-0.195	-0.195	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.925	32.073	-9.696	-9.696	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.002	27.475	-0.480	-0.480	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	0.000	25.253	0.274	0.274	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.003	24.949	-0.491	-0.491	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.067	0.024	20.975	0.308	0.308	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	0.018	22.125	-0.204	-0.204	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.023	21.501	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.018	0.038	15.804	-0.474	-0.474	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.037	0.014	19.564	-0.246	-0.246	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.010	-0.001	14.253	-0.981	-0.981	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.001	0.012	19.268	-0.487	-0.487	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.861	-0.912	22.089	-10.279	-10.279	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.035	-0.013	25.291	-0.171	-0.171	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.002	27.515	0.255	0.255	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.019	30.310	0.156	0.156	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.020	30.692	0.261	0.261	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	0.001	29.309	0.109	0.109	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.036	25.764	-0.336	-0.336	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.021	23.006	0.222	0.222	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.003	19.964	-0.427	-0.427	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.009	15.667	0.109	0.109	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.707	-0.834	17.432	-15.336	-15.336	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.028	16.280	-0.859	-0.859	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.960	-0.965	14.074	-17.838	-17.838	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	-0.002	12.977	-1.328	-1.328	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.014	14.050	-0.685	-0.685	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.068	0.019	16.392	0.491	0.491	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.018	19.298	0.454	0.454	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.011	22.884	0.061	0.061	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.037	-0.015	23.009	-0.457	-0.457	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.009	22.334	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.040	0.023	18.196	-0.644	-0.644	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.720	-0.790	13.950	-19.494	-19.494	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.882	0.944	16.429	13.210	13.210	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.007	0.004	19.002	0.269	0.269	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.013	-0.023	22.243	0.390	0.390	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	-0.004	24.303	0.135	0.135	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.008	21.679	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.001	27.079	0.130	0.130	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.023	0.011	29.979	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.010	31.075	0.237	0.237	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.009	33.539	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.883	35.226	-8.776	-8.776	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	-0.036	36.317	0.146	0.146	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.008	37.666	-0.168	-0.168	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.005	35.011	0.052	0.052	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.031	39.079	0.092	0.092	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.006	39.132	0.140	0.140	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.016	-0.023	36.386	0.158	0.158	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	0.028	40.936	0.111	0.111	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.006	43.993	0.147	0.147	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.020	42.586	0.136	0.136	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.019	43.608	0.136	0.136	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.003	45.379	0.129	0.129	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.034	47.459	0.101	0.101	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.016	45.986	0.112	0.112	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.006	48.139	0.098	0.098	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.011	50.768	0.131	0.131	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.002	0.005	48.979	0.139	0.139	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.069	-0.044	49.060	0.117	0.117	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.019	-0.003	52.828	0.048	0.048	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.823	-0.898	53.143	-5.752	-5.752	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.847	0.894	54.480	5.459	5.459	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.014	54.474	0.108	0.108	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.000	-0.003	52.597	0.074	0.074	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.008	54.990	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.009	57.429	0.124	0.124	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.949	60.200	4.735	4.735	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.011	59.083	0.087	0.087	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.007	57.287	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.043	53.361	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.025	0.014	54.187	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.042	47.398	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.003	49.786	-0.156	-0.156	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.881	51.310	-5.673	-5.673	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.013	46.561	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.008	46.150	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.002	47.853	-0.089	-0.089	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.003	49.919	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.006	45.413	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.031	0.015	44.894	-0.143	-0.143	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.964	45.751	5.891	5.891	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.023	46.992	0.065	0.065	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.012	41.635	-0.205	-0.205	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.002	41.814	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.895	37.132	-8.185	-8.185	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.003	40.124	0.194	0.194	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.006	41.690	-0.150	-0.150	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.001	40.465	0.124	0.124	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.030	43.575	0.115	0.115	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.851	-0.916	39.847	-7.555	-7.555	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	-0.005	38.110	0.145	0.145	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.005	42.474	0.045	0.045	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.908	43.818	-6.686	-6.686	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.032	38.697	0.024	0.024	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.011	42.861	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.033	45.606	0.153	0.153	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.024	44.957	0.151	0.151	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.008	0.010	44.599	0.095	0.095	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.020	48.705	0.154	0.154	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.015	-0.012	51.118	0.135	0.135	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.056	-0.024	48.839	0.140	0.140	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.041	51.940	0.116	0.116	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.020	54.529	0.117	0.117	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.003	54.139	0.095	0.095	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.062	53.446	-0.152	-0.152	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.023	48.011	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.007	51.213	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.880	53.076	-5.451	-5.451	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.019	50.088	0.049	0.049	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.041	49.701	-0.085	-0.085	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.019	51.394	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.013	53.678	0.081	0.081	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.006	0.004	46.803	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.851	0.930	51.413	5.587	5.587	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.944	52.940	-5.412	-5.412	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.006	51.471	0.042	0.042	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.069	-0.025	47.622	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.096	-0.041	51.585	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.050	54.900	0.129	0.129	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.043	0.036	53.223	0.050	0.050	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.021	50.325	0.105	0.105	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.091	-0.042	54.696	0.144	0.144	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.004	55.943	0.089	0.089	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.960	56.304	5.360	5.360	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.002	51.989	-0.071	-0.071	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.003	49.793	0.124	0.124	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.006	47.306	-0.143	-0.143	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.004	48.222	-0.141	-0.141	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.018	45.189	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	0.001	48.255	0.144	0.144	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.009	43.295	0.063	0.063	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.024	46.017	0.017	0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.784	-0.857	41.763	-7.549	-7.549	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.715	-0.810	38.823	-7.968	-7.968	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.780	-0.876	34.803	-9.092	-9.092	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.038	-0.013	37.335	-0.127	-0.127	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.039	0.027	35.140	0.204	0.204	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	-0.001	38.488	0.114	0.114	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.012	36.662	0.120	0.120	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.779	36.371	-8.508	-8.508	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.009	39.154	0.096	0.096	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.021	42.369	0.152	0.152	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.882	0.951	35.359	8.624	8.624	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.021	41.000	0.242	0.242	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.039	43.002	0.151	0.151	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.059	44.290	0.118	0.118	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.000	44.148	0.078	0.078	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.066	-0.039	39.227	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.919	-0.954	37.548	-8.276	-8.276	0.000	0.000	0.000	0.000
305	A	530	HOH	0	-0.008	-0.029	23.611	-0.167	-0.167	0.000	0.000	0.000	0.000
306	A	538	HOH	0	0.002	-0.006	33.679	0.043	0.043	0.000	0.000	0.000	0.000
307	A	547	HOH	0	-0.014	-0.025	9.062	0.789	0.789	0.000	0.000	0.000	0.000
308	A	549	HOH	0	-0.015	-0.015	11.927	0.283	0.283	0.000	0.000	0.000	0.000
309	A	552	HOH	0	-0.057	-0.053	25.752	0.172	0.172	0.000	0.000	0.000	0.000
310	A	565	HOH	0	-0.045	-0.034	56.428	0.011	0.011	0.000	0.000	0.000	0.000
311	A	576	HOH	0	-0.023	-0.038	36.739	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	586	HOH	0	-0.018	-0.021	9.952	0.103	0.103	0.000	0.000	0.000	0.000
313	A	593	HOH	0	-0.011	-0.010	8.781	0.897	0.897	0.000	0.000	0.000	0.000
314	A	595	HOH	0	-0.011	-0.011	37.439	0.115	0.115	0.000	0.000	0.000	0.000
315	A	597	HOH	0	-0.043	-0.043	13.917	-0.347	-0.347	0.000	0.000	0.000	0.000
316	A	601	HOH	0	-0.026	-0.034	20.301	-0.337	-0.337	0.000	0.000	0.000	0.000
317	A	602	HOH	0	0.015	-0.010	5.174	-0.373	-0.373	0.000	0.000	0.000	0.000
318	A	607	HOH	0	-0.036	-0.040	31.977	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	624	HOH	0	-0.020	-0.014	16.797	0.275	0.275	0.000	0.000	0.000	0.000
320	A	629	HOH	0	-0.027	-0.020	11.338	0.035	0.035	0.000	0.000	0.000	0.000
321	A	636	HOH	0	0.001	-0.008	26.461	0.174	0.174	0.000	0.000	0.000	0.000
322	A	642	HOH	0	-0.005	-0.011	45.956	0.068	0.068	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.024	-0.047	41.492	-0.073	-0.073	0.000	0.000	0.000	0.000
324	A	649	HOH	0	-0.019	-0.016	57.137	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	650	HOH	0	-0.011	-0.012	38.954	0.030	0.030	0.000	0.000	0.000	0.000
326	A	656	HOH	0	-0.018	-0.027	23.467	-0.139	-0.139	0.000	0.000	0.000	0.000
327	A	659	HOH	0	-0.024	-0.028	17.468	-0.195	-0.195	0.000	0.000	0.000	0.000
328	A	666	HOH	0	-0.011	-0.020	17.989	-0.144	-0.144	0.000	0.000	0.000	0.000
329	A	678	HOH	0	-0.008	-0.002	21.519	0.278	0.278	0.000	0.000	0.000	0.000
330	A	680	HOH	0	0.008	0.004	8.751	0.552	0.552	0.000	0.000	0.000	0.000
331	A	683	HOH	0	-0.004	-0.010	45.584	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	704	HOH	0	0.034	0.019	53.183	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	708	HOH	0	0.004	-0.006	51.682	0.014	0.014	0.000	0.000	0.000	0.000
334	A	715	HOH	0	-0.001	-0.041	15.571	0.379	0.379	0.000	0.000	0.000	0.000
335	A	734	HOH	0	0.006	-0.003	40.771	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	800	HOH	0	-0.026	-0.021	5.918	0.283	0.283	0.000	0.000	0.000	0.000
337	A	814	HOH	0	0.027	0.022	10.581	-0.374	-0.374	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #338(A:404:K3S )