FMO DATABASE

FMODB ID: 6328Z

Calculation Name: 5RFB-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4429437.106565
FMO2-HF: Nuclear repulsion	4305339.720315
FMO2-HF: Total energy	-124097.38625
FMO2-MP2: Total energy	-124446.775096

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.
-123.555	-113.263	15.262	-8.279	-17.276	0.032

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.
-123.555	-113.263	15.262	-8.279	-17.276	-0.032

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 : 0.967 / q_NPA : 0.995

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	0.034	-0.002	51.335	0.043	0.043	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.075	-0.013	49.733	-0.042	-0.042	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.016	-0.003	43.168	-0.070	-0.070	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.955	42.693	6.940	6.940	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.939	0.980	37.344	7.928	7.928	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.007	38.437	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.020	33.168	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.010	-0.023	31.700	0.216	0.216	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.008	33.172	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.029	29.667	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.034	29.100	-0.355	-0.355	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.934	0.957	27.807	9.623	9.623	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.036	23.826	-0.468	-0.468	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.829	-0.899	24.462	-10.499	-10.499	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.022	25.162	-0.255	-0.255	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.028	20.763	-0.361	-0.361	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.019	20.021	-0.820	-0.820	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.004	16.181	0.262	0.262	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.001	-0.003	18.706	0.538	0.538	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.021	12.304	-0.789	-0.789	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.031	14.718	0.909	0.909	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.003	10.384	-1.972	-1.972	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.003	13.437	0.737	0.737	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.016	15.978	0.276	0.276	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.004	0.028	16.298	1.268	1.268	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.007	-0.013	16.783	-0.878	-0.878	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.032	14.797	0.655	0.655	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.031	18.306	0.076	0.076	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.002	15.776	-0.885	-0.885	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.003	15.858	1.047	1.047	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.014	15.344	-0.739	-0.739	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.007	16.157	1.209	1.209	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.887	15.972	-16.419	-16.419	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.907	-0.944	12.643	-20.022	-20.022	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.014	10.683	-2.219	-2.219	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.004	11.317	1.772	1.772	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.004	11.232	-2.753	-2.753	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.003	11.678	1.102	1.102	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.061	0.040	11.830	-1.641	-1.641	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.821	0.888	9.352	22.629	22.629	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.039	10.877	-1.428	-1.428	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	0.002	11.232	0.528	0.528	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.070	-0.053	8.569	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.032	12.025	-0.459	-0.459	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.030	0.021	15.187	0.467	0.467	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.024	-0.037	18.532	0.170	0.170	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.845	-0.927	20.712	-14.040	-14.040	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.801	-0.889	15.724	-18.531	-18.531	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.012	17.509	-0.559	-0.559	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.009	0.028	18.813	0.372	0.372	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.036	18.750	0.284	0.284	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	0.060	13.813	-0.282	-0.282	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.022	10.624	-1.471	-1.471	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.027	8.604	-1.593	-1.593	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.891	-0.951	4.196	-46.490	-46.281	0.000	-0.044	-0.165	0.000
56	A	56	ASP	-1	-0.916	-0.966	6.521	-27.616	-27.616	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.040	8.870	-1.114	-1.114	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.013	3.808	-0.997	-0.630	0.004	-0.048	-0.323	0.000
59	A	59	ILE	0	-0.030	0.003	5.216	-4.550	-4.550	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.942	6.117	26.298	26.298	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.893	0.965	6.138	29.366	29.366	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.013	-0.019	5.177	-6.534	-6.534	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.077	0.047	2.767	-3.049	-0.786	1.324	-1.103	-2.483	0.000
64	A	64	HIS	0	0.043	0.046	5.572	1.068	1.068	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.010	8.348	0.599	0.599	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.013	5.396	1.662	1.662	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.017	0.029	10.356	0.198	0.198	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.046	0.031	11.934	0.441	0.441	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	0.004	14.755	0.059	0.059	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.081	0.041	18.285	0.085	0.085	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.016	20.267	0.433	0.433	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.025	22.954	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	0.001	19.647	0.154	0.154	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.005	15.408	-1.086	-1.086	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.024	0.018	13.883	0.282	0.282	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.931	0.972	9.834	18.022	18.022	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.013	6.043	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.044	5.800	-1.289	-1.289	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.038	-0.020	2.567	-2.596	-1.822	1.962	-1.217	-1.519	0.009
80	A	80	HIS	0	-0.003	-0.006	2.235	-16.389	-12.650	7.224	-2.927	-8.037	-0.006
81	A	81	SER	0	-0.063	-0.040	2.447	-26.684	-23.542	4.721	-3.426	-4.438	-0.035
82	A	82	MET	0	0.035	0.052	3.434	8.680	8.478	0.027	0.486	-0.311	0.000
83	A	83	GLN	0	0.018	0.015	5.747	-1.401	-1.401	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.027	-0.006	8.744	1.403	1.403	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.009	-0.004	9.916	-1.615	-1.615	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.021	0.019	10.800	0.732	0.732	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.020	5.707	-3.453	-3.453	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.959	6.893	31.268	31.268	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.021	6.686	-5.817	-5.817	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.960	0.996	6.628	27.116	27.116	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.009	7.804	-0.921	-0.921	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.919	-0.963	10.490	-17.854	-17.854	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.026	-0.010	12.218	1.305	1.305	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.002	15.322	-0.553	-0.553	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.018	-0.031	17.211	1.150	1.150	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.021	0.000	19.377	0.362	0.362	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.911	0.958	22.789	11.868	11.868	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.019	20.490	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	0.001	22.733	0.433	0.433	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.913	0.944	24.184	9.454	9.454	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.051	18.119	0.191	0.191	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.962	0.974	22.118	10.879	10.879	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.017	15.104	0.192	0.192	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.009	20.632	0.240	0.240	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.892	20.246	13.473	13.473	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.021	23.356	0.399	0.399	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.013	26.632	-0.144	-0.144	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.009	29.223	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.010	31.283	0.219	0.219	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.018	30.452	0.199	0.199	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.049	-0.045	31.540	-0.239	-0.239	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.011	0.005	26.722	-0.243	-0.243	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.001	29.759	0.296	0.296	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.015	26.112	-0.487	-0.487	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.013	25.602	0.414	0.414	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.046	25.567	-0.572	-0.572	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	0.012	23.409	0.350	0.350	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.038	0.020	24.265	-0.263	-0.263	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	0.005	21.993	-0.192	-0.192	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.013	21.627	0.047	0.047	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.024	22.177	0.316	0.316	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	-0.017	26.021	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.081	-0.036	27.994	0.324	0.324	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.004	30.109	0.406	0.406	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	30.212	-0.393	-0.393	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	0.003	28.763	0.337	0.337	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.025	31.749	-0.458	-0.458	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.014	30.099	0.054	0.054	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	-0.004	32.182	0.075	0.075	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.030	25.576	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.832	30.124	8.929	8.929	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.011	31.026	-0.362	-0.362	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.022	31.266	-0.308	-0.308	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.035	-0.044	26.101	-0.370	-0.370	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.026	26.460	-0.400	-0.400	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.012	26.569	0.175	0.175	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.912	0.961	29.508	8.415	8.415	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.015	29.338	0.144	0.144	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.052	-0.038	29.940	0.261	0.261	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.013	-0.020	25.267	-0.232	-0.232	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.045	27.821	0.137	0.137	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.060	0.017	24.759	-0.586	-0.586	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.016	22.347	0.290	0.290	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.017	22.473	-0.406	-0.406	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.018	0.011	18.610	-0.115	-0.115	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.003	17.748	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.032	-0.021	18.411	0.166	0.166	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.025	19.591	-0.291	-0.291	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.016	22.367	0.625	0.625	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.035	24.087	-0.463	-0.463	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.016	26.427	0.666	0.666	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.022	28.428	-0.403	-0.403	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.936	-0.949	30.780	-8.814	-8.814	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.027	32.461	-0.161	-0.161	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.899	-0.958	32.011	-9.666	-9.666	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.067	-0.022	26.956	-0.492	-0.492	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	-0.010	25.036	0.268	0.268	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	0.000	24.702	-0.530	-0.530	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.055	0.011	20.905	0.309	0.309	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.006	22.070	-0.191	-0.191	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.016	21.702	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.043	15.776	-0.444	-0.444	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.039	0.026	19.687	-0.264	-0.264	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.039	-0.011	14.409	-0.796	-0.796	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.041	0.029	19.479	-0.444	-0.444	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.881	-0.935	22.358	-10.185	-10.185	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.036	-0.014	25.349	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.004	27.481	0.261	0.261	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.017	30.452	0.152	0.152	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.019	31.008	0.256	0.256	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.002	29.299	0.108	0.108	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.024	26.035	-0.343	-0.343	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.019	22.935	0.214	0.214	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.005	20.263	-0.385	-0.385	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.010	16.009	0.136	0.136	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.735	-0.853	17.567	-15.373	-15.373	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.033	-0.043	16.226	-0.790	-0.790	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.963	-0.965	13.917	-17.703	-17.703	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.008	-0.006	13.259	-1.375	-1.375	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	0.001	14.346	-0.637	-0.637	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.061	0.020	16.470	0.518	0.518	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.068	-0.037	19.272	0.415	0.415	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.036	0.003	22.903	0.077	0.077	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.018	22.700	-0.464	-0.464	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.007	22.211	-0.101	-0.101	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.013	18.052	-0.636	-0.636	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.735	-0.840	13.994	-18.980	-18.980	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.862	0.890	16.541	12.942	12.942	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.005	0.003	19.172	0.223	0.223	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	-0.014	22.414	0.404	0.404	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	-0.009	24.517	0.141	0.141	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.010	21.814	-0.130	-0.130	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.002	27.008	0.135	0.135	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.013	29.734	-0.180	-0.180	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.010	30.889	0.235	0.235	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.009	33.268	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.839	-0.913	35.356	-8.853	-8.853	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.062	36.321	0.157	0.157	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.008	0.005	37.766	-0.164	-0.164	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.001	35.198	0.047	0.047	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.036	39.274	0.082	0.082	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	0.005	39.254	0.144	0.144	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.018	-0.022	36.651	0.169	0.169	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.021	41.177	0.119	0.119	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.007	44.282	0.147	0.147	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.019	42.791	0.135	0.135	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.022	43.823	0.135	0.135	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.003	45.590	0.128	0.128	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.032	47.712	0.107	0.107	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.019	46.159	0.110	0.110	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	0.007	48.297	0.097	0.097	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.012	50.934	0.132	0.132	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	-0.004	49.108	0.130	0.130	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.055	49.034	0.095	0.095	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.030	-0.008	52.928	0.051	0.051	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.833	-0.919	53.298	-5.708	-5.708	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.865	0.901	54.663	5.442	5.442	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.022	54.640	0.105	0.105	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	-0.010	52.772	0.075	0.075	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.011	55.278	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.011	57.487	0.116	0.116	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.944	60.481	4.741	4.741	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.013	59.155	0.088	0.088	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.011	57.293	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.043	53.402	0.020	0.020	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.025	54.134	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.091	0.040	47.203	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.013	49.667	-0.199	-0.199	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.881	51.110	-5.684	-5.684	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	0.006	46.519	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.013	45.987	-0.112	-0.112	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.038	0.002	47.670	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.003	-0.001	49.713	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.008	45.331	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.016	44.708	-0.149	-0.149	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.966	45.548	5.824	5.824	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.027	46.933	0.078	0.078	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	0.001	41.530	-0.135	-0.135	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.000	-0.009	41.798	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.885	-0.892	37.069	-8.188	-8.188	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.014	39.874	0.198	0.198	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.015	41.642	-0.146	-0.146	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	0.003	40.376	0.135	0.135	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.026	-0.014	43.517	0.116	0.116	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.835	-0.908	39.138	-7.652	-7.652	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.032	-0.019	38.215	0.136	0.136	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.017	42.425	0.052	0.052	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.911	43.525	-6.732	-6.732	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.060	-0.032	38.748	0.026	0.026	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.017	42.701	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.032	45.535	0.154	0.154	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.022	44.724	0.155	0.155	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.010	44.700	0.099	0.099	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.007	48.644	0.152	0.152	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.014	50.976	0.135	0.135	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.024	48.926	0.180	0.180	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.037	51.896	0.118	0.118	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.021	54.515	0.117	0.117	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.005	54.123	0.094	0.094	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.039	53.443	-0.147	-0.147	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.021	48.128	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.018	51.122	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.823	-0.903	53.136	-5.426	-5.426	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.022	50.319	0.060	0.060	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.034	49.788	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.014	51.571	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.006	54.130	0.077	0.077	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.005	47.054	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.883	0.925	51.646	5.552	5.552	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.913	-0.976	53.051	-5.347	-5.347	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.034	-0.010	51.715	0.037	0.037	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.021	47.926	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.034	51.722	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.033	-0.015	54.973	0.086	0.086	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.023	53.466	0.049	0.049	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.034	-0.022	51.178	0.086	0.086	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.025	54.973	0.124	0.124	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.001	0.002	56.172	0.088	0.088	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.956	56.515	5.338	5.338	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.006	-0.013	52.131	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.022	0.025	49.969	0.117	0.117	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	0.012	47.378	-0.138	-0.138	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.008	-0.002	48.346	-0.135	-0.135	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.056	-0.038	45.680	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.010	48.426	0.142	0.142	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.015	43.532	0.065	0.065	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.016	46.242	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.829	-0.898	42.067	-7.458	-7.458	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.828	39.020	-7.935	-7.935	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.797	-0.897	35.078	-9.045	-9.045	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.013	37.513	-0.128	-0.128	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.043	35.264	0.155	0.155	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	38.622	0.114	0.114	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.014	36.770	0.126	0.126	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.778	-0.844	36.498	-8.481	-8.481	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	0.009	39.229	0.095	0.095	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.012	42.254	0.153	0.153	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.929	0.964	35.311	8.592	8.592	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.010	-0.006	41.486	0.218	0.218	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.041	43.043	0.153	0.153	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.026	43.846	0.135	0.135	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.008	44.119	0.076	0.076	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.036	38.845	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.960	37.491	-8.260	-8.260	0.000	0.000	0.000	0.000
305	A	530	HOH	0	-0.005	-0.026	23.503	-0.150	-0.150	0.000	0.000	0.000	0.000
306	A	538	HOH	0	-0.021	-0.030	34.970	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	547	HOH	0	0.000	-0.001	9.513	0.656	0.656	0.000	0.000	0.000	0.000
308	A	549	HOH	0	-0.004	-0.011	12.601	0.234	0.234	0.000	0.000	0.000	0.000
309	A	552	HOH	0	-0.057	-0.057	25.627	0.157	0.157	0.000	0.000	0.000	0.000
310	A	565	HOH	0	-0.057	-0.051	56.477	0.012	0.012	0.000	0.000	0.000	0.000
311	A	576	HOH	0	-0.014	-0.025	36.864	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	586	HOH	0	-0.021	-0.025	9.897	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	593	HOH	0	-0.022	-0.025	7.942	0.737	0.737	0.000	0.000	0.000	0.000
314	A	595	HOH	0	-0.010	-0.017	37.597	0.111	0.111	0.000	0.000	0.000	0.000
315	A	597	HOH	0	-0.036	-0.043	14.311	-0.231	-0.231	0.000	0.000	0.000	0.000
316	A	601	HOH	0	0.015	0.019	19.882	-0.356	-0.356	0.000	0.000	0.000	0.000
317	A	602	HOH	0	0.019	0.003	4.820	-0.273	-0.273	0.000	0.000	0.000	0.000
318	A	607	HOH	0	-0.024	-0.028	32.133	-0.075	-0.075	0.000	0.000	0.000	0.000
319	A	624	HOH	0	-0.016	-0.017	16.619	0.320	0.320	0.000	0.000	0.000	0.000
320	A	629	HOH	0	-0.031	-0.021	11.423	0.210	0.210	0.000	0.000	0.000	0.000
321	A	636	HOH	0	0.017	0.015	26.459	0.183	0.183	0.000	0.000	0.000	0.000
322	A	642	HOH	0	0.030	0.022	46.574	0.066	0.066	0.000	0.000	0.000	0.000
323	A	643	HOH	0	-0.008	-0.023	41.631	-0.073	-0.073	0.000	0.000	0.000	0.000
324	A	649	HOH	0	-0.001	0.002	57.118	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	650	HOH	0	0.002	0.000	39.393	0.075	0.075	0.000	0.000	0.000	0.000
326	A	656	HOH	0	-0.008	-0.007	23.446	-0.128	-0.128	0.000	0.000	0.000	0.000
327	A	659	HOH	0	-0.017	-0.021	17.124	-0.216	-0.216	0.000	0.000	0.000	0.000
328	A	666	HOH	0	-0.016	-0.012	17.649	-0.118	-0.118	0.000	0.000	0.000	0.000
329	A	678	HOH	0	-0.019	-0.012	21.984	0.247	0.247	0.000	0.000	0.000	0.000
330	A	680	HOH	0	0.035	0.026	8.309	0.822	0.822	0.000	0.000	0.000	0.000
331	A	683	HOH	0	0.008	0.009	45.568	-0.038	-0.038	0.000	0.000	0.000	0.000
332	A	704	HOH	0	0.035	0.019	52.720	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	708	HOH	0	0.025	0.015	51.948	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	715	HOH	0	0.016	0.002	15.592	0.363	0.363	0.000	0.000	0.000	0.000
335	A	734	HOH	0	0.017	0.009	40.344	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	800	HOH	0	-0.040	-0.039	5.585	0.003	0.003	0.000	0.000	0.000	0.000
337	A	814	HOH	0	0.001	0.000	11.347	-0.228	-0.228	0.000	0.000	0.000	0.000

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