FMO DATABASE

FMODB ID: V2G31

Calculation Name: 6WUU-AG-Xray144

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid

ligand 3-letter code: UB4

PDB ID: 6WUU

Chain ID: AG

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-23

Reference: C. Watanabe, T. Ohyama, K. Kamisaka, T. Honma et al., FMO-based interaction energy analysis of SARS-Cov-2 papain-like protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	322
LigandCharge	LIG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4704674.120302
FMO2-HF: Nuclear repulsion	4573269.625567
FMO2-HF: Total energy	-131404.494735
FMO2-MP2: Total energy	-131777.204203

3D Structure

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy without solvent (frag 1-112,114-318 : frag 319)

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.
-181.6351	-141.4486	84.6444	-39.4898	-85.3411	0.2160

Interactive mode: IFIE and PIEDA for fragment #319(G:1:LIG )

Summations of interaction energy for fragment #319(G:1:LIG )

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.
-181.16	-140.976	84.646	-39.49	-85.34	-0.216

Interaction energy analysis for fragmet #319(G:1:LIG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.766 / q_NPA : 0.841

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	1001	MET	0	0.005	0.003	54.266	-0.015	-0.015	0.000	0.000	0.000	0.000
2	A	0	ARG	1	0.916	0.946	48.012	6.012	6.012	0.000	0.000	0.000	0.000
3	A	1	GLU	-1	-0.926	-0.955	52.529	-5.444	-5.444	0.000	0.000	0.000	0.000
4	A	2	VAL	0	0.002	0.011	49.804	-0.107	-0.107	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.937	0.965	46.029	6.225	6.225	0.000	0.000	0.000	0.000
6	A	4	THR	0	0.016	0.013	46.307	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.009	0.007	40.414	0.070	0.070	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.956	0.989	43.200	6.333	6.333	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.025	-0.011	37.963	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.001	0.005	37.007	0.148	0.148	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.016	0.019	34.854	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.011	-0.010	30.986	0.052	0.052	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.025	0.006	29.880	-0.173	-0.173	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.788	-0.919	28.605	-9.297	-9.297	0.000	0.000	0.000	0.000
15	A	13	ASN	0	-0.093	-0.041	28.677	0.143	0.143	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.014	0.015	30.879	0.127	0.127	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.016	0.002	33.792	0.271	0.271	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.029	-0.008	34.527	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	17	HIS	1	0.794	0.876	36.477	7.981	7.981	0.000	0.000	0.000	0.000
20	A	18	THR	0	-0.001	-0.009	39.524	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.002	0.010	39.254	0.158	0.158	0.000	0.000	0.000	0.000
22	A	20	VAL	0	-0.016	-0.006	42.225	0.021	0.021	0.000	0.000	0.000	0.000
23	A	21	VAL	0	-0.004	0.013	39.773	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.758	-0.883	43.144	-6.210	-6.210	0.000	0.000	0.000	0.000
25	A	23	MET	0	-0.044	-0.032	43.075	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.147	-0.087	43.726	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	25	MET	0	0.025	0.014	41.697	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.028	-0.032	36.524	0.011	0.011	0.000	0.000	0.000	0.000
29	A	27	TYR	0	0.064	-0.008	34.549	0.122	0.122	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.005	-0.004	34.338	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.113	-0.056	35.001	0.113	0.113	0.000	0.000	0.000	0.000
32	A	30	GLN	0	-0.004	0.004	38.016	0.239	0.239	0.000	0.000	0.000	0.000
33	A	31	PHE	0	0.019	0.002	34.959	0.072	0.072	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.011	0.032	33.695	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	33	PRO	0	-0.030	-0.032	28.257	0.069	0.069	0.000	0.000	0.000	0.000
36	A	34	THR	0	0.018	0.015	30.267	0.112	0.112	0.000	0.000	0.000	0.000
37	A	35	TYR	0	-0.021	-0.017	24.166	-0.181	-0.181	0.000	0.000	0.000	0.000
38	A	36	LEU	0	0.026	0.019	28.356	0.215	0.215	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.886	-0.936	26.574	-9.092	-9.092	0.000	0.000	0.000	0.000
40	A	38	GLY	0	-0.055	-0.032	23.149	-0.251	-0.251	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.070	-0.031	23.401	-0.379	-0.379	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.828	-0.903	25.192	-9.894	-9.894	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.010	-0.009	26.883	0.145	0.145	0.000	0.000	0.000	0.000
44	A	42	THR	0	0.038	-0.001	29.281	0.345	0.345	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.884	0.933	29.110	9.818	9.818	0.000	0.000	0.000	0.000
46	A	44	ILE	0	0.008	0.015	32.593	0.160	0.160	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.899	0.954	35.319	6.878	6.878	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.007	0.019	38.002	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.041	0.027	38.508	0.102	0.102	0.000	0.000	0.000	0.000
50	A	48	ASN	0	0.070	0.012	40.237	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.064	-0.025	37.578	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	50	HIS	0	0.044	0.027	34.527	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.844	-0.914	37.961	-6.527	-6.527	0.000	0.000	0.000	0.000
54	A	52	GLY	0	-0.016	-0.004	40.135	0.003	0.003	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.878	0.946	33.790	7.586	7.586	0.000	0.000	0.000	0.000
56	A	54	THR	0	0.027	0.002	32.327	0.172	0.172	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.047	-0.023	31.695	-0.195	-0.195	0.000	0.000	0.000	0.000
58	A	56	TYR	0	0.012	-0.005	27.093	0.095	0.095	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.007	0.002	29.985	0.064	0.064	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.006	-0.007	27.062	-0.237	-0.237	0.000	0.000	0.000	0.000
61	A	59	PRO	0	0.000	-0.009	29.016	0.285	0.285	0.000	0.000	0.000	0.000
62	A	60	ASN	0	0.011	0.026	32.106	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.891	-0.952	35.050	-7.637	-7.637	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.911	-0.978	36.548	-7.877	-7.877	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.015	-0.017	37.712	-0.162	-0.162	0.000	0.000	0.000	0.000
66	A	64	LEU	0	0.048	0.028	33.742	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.913	0.968	32.691	8.258	8.258	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.006	0.013	32.759	-0.252	-0.252	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.738	-0.852	33.673	-8.262	-8.262	0.000	0.000	0.000	0.000
70	A	68	ALA	0	-0.018	-0.014	28.822	-0.244	-0.244	0.000	0.000	0.000	0.000
71	A	69	PHE	0	-0.038	-0.021	28.737	-0.418	-0.418	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.920	-0.968	29.827	-8.649	-8.649	0.000	0.000	0.000	0.000
73	A	71	TYR	0	-0.031	-0.009	26.549	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	72	TYR	0	-0.067	-0.050	23.568	-0.489	-0.489	0.000	0.000	0.000	0.000
75	A	73	HIS	0	-0.001	0.008	24.544	-0.806	-0.806	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.023	-0.018	23.339	-0.185	-0.185	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.034	0.017	26.260	0.229	0.229	0.000	0.000	0.000	0.000
78	A	76	ASP	-1	-0.895	-0.938	22.464	-12.628	-12.628	0.000	0.000	0.000	0.000
79	A	77	PRO	0	0.036	0.019	25.773	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	78	SER	0	-0.071	-0.041	22.254	-0.213	-0.213	0.000	0.000	0.000	0.000
81	A	79	PHE	0	0.008	0.007	19.755	-0.585	-0.585	0.000	0.000	0.000	0.000
82	A	80	LEU	0	0.083	0.026	21.146	-0.411	-0.411	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.015	0.026	22.249	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	82	ARG	1	0.891	0.929	16.817	15.238	15.238	0.000	0.000	0.000	0.000
85	A	83	TYR	0	0.017	0.002	17.305	-0.451	-0.451	0.000	0.000	0.000	0.000
86	A	84	MET	0	-0.019	-0.003	18.453	0.011	0.011	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.028	-0.017	17.316	0.088	0.088	0.000	0.000	0.000	0.000
88	A	86	ALA	0	-0.002	-0.001	13.967	-0.258	-0.258	0.000	0.000	0.000	0.000
89	A	87	LEU	0	0.031	0.018	14.814	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	88	ASN	0	-0.139	-0.067	17.281	0.314	0.314	0.000	0.000	0.000	0.000
91	A	89	HIS	0	0.018	0.006	12.139	0.170	0.170	0.000	0.000	0.000	0.000
92	A	90	THR	0	0.057	0.025	11.814	0.286	0.286	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.972	1.015	13.447	11.861	11.861	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.877	0.954	14.571	13.076	13.076	0.000	0.000	0.000	0.000
95	A	93	TRP	0	-0.039	-0.009	8.592	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.895	0.942	11.710	12.900	12.900	0.000	0.000	0.000	0.000
97	A	95	TYR	0	0.036	-0.031	11.883	-0.904	-0.904	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.025	0.006	12.371	0.609	0.609	0.000	0.000	0.000	0.000
99	A	97	GLN	0	0.092	0.039	15.023	-0.689	-0.689	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.003	0.007	12.882	0.426	0.426	0.000	0.000	0.000	0.000
101	A	99	ASN	0	0.013	0.003	16.171	0.171	0.171	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.009	-0.014	19.126	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.037	0.000	16.427	0.138	0.138	0.000	0.000	0.000	0.000
104	A	102	THR	0	0.008	-0.001	14.713	0.112	0.112	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.009	-0.007	10.153	-1.139	-1.139	0.000	0.000	0.000	0.000
106	A	104	ILE	0	-0.024	-0.025	8.019	0.817	0.817	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.923	0.959	8.145	12.902	12.902	0.000	0.000	0.000	0.000
108	A	106	TRP	0	0.004	0.011	2.852	-3.211	-1.543	0.225	-0.570	-1.324	0.007
109	A	107	ALA	0	0.004	-0.014	5.229	1.074	1.074	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.852	-0.921	5.868	-18.273	-18.273	0.000	0.000	0.000	0.000
111	A	109	ASN	0	-0.018	-0.023	2.090	-6.443	-4.616	6.050	-3.741	-4.136	-0.016
112	A	110	ASN	0	0.035	0.015	2.611	-3.733	-2.982	1.342	-0.016	-2.077	-0.024
114	A	112	TYR	0	0.041	0.022	2.797	-2.698	-0.860	0.532	0.141	-2.511	0.009
115	A	113	LEU	0	0.037	0.016	4.932	1.146	1.343	-0.001	-0.015	-0.181	0.000
116	A	114	ALA	0	-0.010	0.001	6.433	1.456	1.456	0.000	0.000	0.000	0.000
117	A	115	THR	0	0.024	0.005	7.099	1.139	1.139	0.000	0.000	0.000	0.000
118	A	116	ALA	0	0.024	0.020	9.103	1.513	1.513	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.008	-0.006	10.854	1.558	1.558	0.000	0.000	0.000	0.000
120	A	118	LEU	0	-0.037	-0.020	10.783	1.400	1.400	0.000	0.000	0.000	0.000
121	A	119	THR	0	0.007	-0.012	12.050	0.890	0.890	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.018	0.015	14.582	1.118	1.118	0.000	0.000	0.000	0.000
123	A	121	GLN	0	-0.024	0.025	15.149	1.691	1.691	0.000	0.000	0.000	0.000
124	A	122	GLN	0	-0.029	-0.031	16.945	0.060	0.060	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.038	-0.002	14.550	0.327	0.327	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.978	-0.987	18.624	-10.536	-10.536	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.013	-0.008	16.791	-0.146	-0.146	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.910	0.954	20.680	10.913	10.913	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.014	-0.013	17.837	-0.282	-0.282	0.000	0.000	0.000	0.000
130	A	128	ASN	0	0.009	-0.002	22.819	0.670	0.670	0.000	0.000	0.000	0.000
131	A	129	PRO	0	-0.005	0.004	22.557	0.360	0.360	0.000	0.000	0.000	0.000
132	A	130	PRO	0	0.037	0.020	25.177	-0.271	-0.271	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.036	0.038	23.875	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.036	-0.021	18.353	-0.307	-0.307	0.000	0.000	0.000	0.000
135	A	133	GLN	0	0.056	0.040	22.156	-0.565	-0.565	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.844	-0.926	24.639	-9.975	-9.975	0.000	0.000	0.000	0.000
137	A	135	ALA	0	-0.029	-0.024	20.151	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	136	TYR	0	-0.093	-0.085	19.405	-0.228	-0.228	0.000	0.000	0.000	0.000
139	A	137	TYR	0	0.010	-0.011	21.316	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.921	0.959	22.339	10.111	10.111	0.000	0.000	0.000	0.000
141	A	139	ALA	0	0.001	-0.002	17.399	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	140	ARG	1	0.786	0.899	18.822	12.446	12.446	0.000	0.000	0.000	0.000
143	A	141	ALA	0	-0.060	-0.007	20.890	0.165	0.165	0.000	0.000	0.000	0.000
144	A	142	GLY	0	0.053	0.013	19.423	0.142	0.142	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.944	-0.948	18.695	-11.030	-11.030	0.000	0.000	0.000	0.000
146	A	144	ALA	0	0.034	0.005	14.984	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	145	ALA	0	-0.005	0.005	14.914	-0.615	-0.615	0.000	0.000	0.000	0.000
148	A	146	ASN	0	0.024	0.010	15.992	-0.524	-0.524	0.000	0.000	0.000	0.000
149	A	147	PHE	0	0.062	0.032	15.915	-0.368	-0.368	0.000	0.000	0.000	0.000
150	A	148	CYS	0	-0.020	-0.017	11.729	-0.786	-0.786	0.000	0.000	0.000	0.000
151	A	149	ALA	0	-0.017	0.010	13.266	-0.807	-0.807	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.034	0.018	15.333	-0.387	-0.387	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.008	0.016	11.719	-0.390	-0.390	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.021	-0.006	9.046	-0.682	-0.682	0.000	0.000	0.000	0.000
155	A	153	ALA	0	-0.006	0.004	12.783	-0.397	-0.397	0.000	0.000	0.000	0.000
156	A	154	TYR	0	-0.020	-0.031	16.289	0.060	0.060	0.000	0.000	0.000	0.000
157	A	155	CYS	0	-0.071	-0.030	11.858	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	156	ASN	0	-0.048	-0.010	12.594	-0.725	-0.725	0.000	0.000	0.000	0.000
159	A	157	LYS	1	0.900	0.941	5.707	34.006	34.006	0.000	0.000	0.000	0.000
160	A	158	THR	0	0.022	0.010	11.265	1.297	1.297	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.015	-0.025	9.159	-1.479	-1.479	0.000	0.000	0.000	0.000
162	A	160	GLY	0	0.020	0.015	7.215	0.397	0.397	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.934	-0.948	6.657	-33.389	-33.389	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.008	-0.004	2.423	-6.079	-1.550	7.077	-3.152	-8.453	0.021
165	A	163	GLY	0	0.004	-0.009	2.089	-7.936	-6.887	3.477	-1.594	-2.931	0.022
166	A	164	ASP	-1	-0.764	-0.859	2.007	-93.104	-86.986	10.043	-7.331	-8.830	-0.096
167	A	165	VAL	0	0.014	0.010	3.784	7.825	8.306	0.002	-0.009	-0.474	0.000
168	A	166	ARG	1	0.985	0.994	2.688	29.835	31.428	0.117	-0.458	-1.252	0.003
169	A	167	GLU	-1	-0.966	-0.989	5.396	-29.400	-29.400	0.000	0.000	0.000	0.000
170	A	168	THR	0	-0.017	-0.035	7.119	3.420	3.420	0.000	0.000	0.000	0.000
171	A	169	MET	0	-0.059	-0.030	9.117	2.373	2.373	0.000	0.000	0.000	0.000
172	A	170	SER	0	-0.042	-0.021	9.265	1.836	1.836	0.000	0.000	0.000	0.000
173	A	171	TYR	0	0.025	0.010	10.133	2.099	2.099	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.011	-0.008	13.386	1.333	1.333	0.000	0.000	0.000	0.000
175	A	173	PHE	0	-0.027	-0.033	11.190	0.917	0.917	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.020	0.001	15.168	0.905	0.905	0.000	0.000	0.000	0.000
177	A	175	HIS	0	0.001	0.018	17.455	1.089	1.089	0.000	0.000	0.000	0.000
178	A	176	ALA	0	-0.004	0.004	18.387	0.418	0.418	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.007	0.010	20.238	0.044	0.044	0.000	0.000	0.000	0.000
180	A	178	LEU	0	0.003	-0.025	16.670	0.011	0.011	0.000	0.000	0.000	0.000
181	A	179	ASP	-1	-0.891	-0.944	20.891	-10.246	-10.246	0.000	0.000	0.000	0.000
182	A	180	SER	0	-0.039	-0.014	23.344	0.133	0.133	0.000	0.000	0.000	0.000
183	A	181	CYS	0	-0.058	-0.003	19.764	0.008	0.008	0.000	0.000	0.000	0.000
184	A	182	LYS	1	0.965	0.971	21.620	9.042	9.042	0.000	0.000	0.000	0.000
185	A	183	ARG	1	0.862	0.927	12.864	13.294	13.294	0.000	0.000	0.000	0.000
186	A	184	VAL	0	-0.029	-0.001	20.038	0.114	0.114	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.009	-0.006	15.825	-0.165	-0.165	0.000	0.000	0.000	0.000
188	A	186	ASN	0	0.053	0.027	20.274	0.510	0.510	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.001	0.002	19.523	-0.273	-0.273	0.000	0.000	0.000	0.000
190	A	188	VAL	0	0.047	0.031	22.143	0.292	0.292	0.000	0.000	0.000	0.000
191	A	189	CYS	0	-0.068	-0.019	24.412	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.989	0.975	26.475	8.879	8.879	0.000	0.000	0.000	0.000
193	A	191	THR	0	0.027	-0.003	29.334	0.116	0.116	0.000	0.000	0.000	0.000
194	A	192	CYS	0	-0.022	-0.019	27.598	0.060	0.060	0.000	0.000	0.000	0.000
195	A	193	GLY	0	0.089	0.063	29.224	0.134	0.134	0.000	0.000	0.000	0.000
196	A	194	GLN	0	-0.051	-0.041	26.351	-0.157	-0.157	0.000	0.000	0.000	0.000
197	A	195	GLN	0	0.021	0.018	24.317	0.338	0.338	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.012	0.003	23.599	-0.368	-0.368	0.000	0.000	0.000	0.000
199	A	197	THR	0	0.012	-0.004	19.837	0.118	0.118	0.000	0.000	0.000	0.000
200	A	198	THR	0	-0.060	-0.041	21.856	0.052	0.052	0.000	0.000	0.000	0.000
201	A	199	LEU	0	-0.004	0.003	15.383	0.037	0.037	0.000	0.000	0.000	0.000
202	A	200	LYS	1	0.991	0.980	19.439	9.639	9.639	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.063	0.055	18.934	-0.228	-0.228	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.062	0.020	13.124	-0.164	-0.164	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.914	-0.963	13.353	-13.665	-13.665	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.065	-0.019	14.279	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	VAL	0	0.017	0.010	13.340	0.228	0.228	0.000	0.000	0.000	0.000
208	A	206	MET	0	-0.003	0.007	7.939	-0.672	-0.672	0.000	0.000	0.000	0.000
209	A	207	TYR	0	-0.031	-0.010	9.397	1.133	1.133	0.000	0.000	0.000	0.000
210	A	208	MET	0	0.005	0.022	2.253	-2.001	-2.476	3.348	-0.604	-2.269	0.006
211	A	209	GLY	0	-0.020	-0.021	6.379	0.854	0.854	0.000	0.000	0.000	0.000
212	A	210	THR	0	-0.029	-0.020	7.944	0.104	0.104	0.000	0.000	0.000	0.000
213	A	211	LEU	0	0.093	0.059	7.041	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	212	SER	0	-0.004	0.026	10.406	0.471	0.471	0.000	0.000	0.000	0.000
215	A	213	TYR	0	0.002	-0.033	14.056	0.157	0.157	0.000	0.000	0.000	0.000
216	A	214	GLU	-1	-0.858	-0.945	15.675	-10.370	-10.370	0.000	0.000	0.000	0.000
217	A	215	GLN	0	-0.046	-0.045	15.340	0.373	0.373	0.000	0.000	0.000	0.000
218	A	216	PHE	0	0.002	0.002	14.478	0.253	0.253	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.915	0.974	16.245	11.404	11.404	0.000	0.000	0.000	0.000
220	A	218	LYS	1	0.896	0.948	19.989	10.665	10.665	0.000	0.000	0.000	0.000
221	A	219	GLY	0	-0.001	0.007	19.167	0.387	0.387	0.000	0.000	0.000	0.000
222	A	220	VAL	0	-0.028	-0.004	13.252	-0.251	-0.251	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.016	-0.009	16.694	0.449	0.449	0.000	0.000	0.000	0.000
224	A	222	ILE	0	-0.007	-0.007	13.297	-0.566	-0.566	0.000	0.000	0.000	0.000
225	A	223	PRO	0	0.032	0.018	15.619	0.489	0.489	0.000	0.000	0.000	0.000
226	A	224	CYS	0	0.009	0.036	18.615	0.063	0.063	0.000	0.000	0.000	0.000
227	A	225	THR	0	0.042	-0.006	21.646	0.035	0.035	0.000	0.000	0.000	0.000
228	A	226	CYS	0	-0.031	-0.021	23.316	0.143	0.143	0.000	0.000	0.000	0.000
229	A	227	GLY	0	0.034	0.027	23.430	0.196	0.196	0.000	0.000	0.000	0.000
230	A	228	LYS	1	0.888	0.947	22.592	7.975	7.975	0.000	0.000	0.000	0.000
231	A	229	GLN	0	-0.008	-0.011	17.115	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	230	ALA	0	-0.031	-0.006	20.798	0.364	0.364	0.000	0.000	0.000	0.000
233	A	231	THR	0	0.004	0.001	20.161	-0.348	-0.348	0.000	0.000	0.000	0.000
234	A	232	LYS	1	0.962	0.985	14.490	12.409	12.409	0.000	0.000	0.000	0.000
235	A	233	TYR	0	0.015	0.009	18.460	-0.208	-0.208	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.038	-0.007	17.594	0.114	0.114	0.000	0.000	0.000	0.000
237	A	235	VAL	0	-0.036	-0.021	19.749	0.207	0.207	0.000	0.000	0.000	0.000
238	A	236	GLN	0	0.008	-0.011	22.612	0.290	0.290	0.000	0.000	0.000	0.000
239	A	237	GLN	0	-0.042	-0.021	17.565	-0.268	-0.268	0.000	0.000	0.000	0.000
240	A	238	GLU	-1	-0.898	-0.945	21.550	-8.924	-8.924	0.000	0.000	0.000	0.000
241	A	239	SER	0	0.025	-0.023	18.147	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	240	PRO	0	0.055	0.044	19.542	0.103	0.103	0.000	0.000	0.000	0.000
243	A	241	PHE	0	-0.014	-0.015	13.765	-0.123	-0.123	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.031	0.020	14.349	0.188	0.188	0.000	0.000	0.000	0.000
245	A	243	MET	0	-0.018	0.008	6.358	0.075	0.075	0.000	0.000	0.000	0.000
246	A	244	MET	0	-0.110	-0.036	9.444	0.483	0.483	0.000	0.000	0.000	0.000
247	A	245	SER	0	0.017	-0.031	3.889	-0.396	-0.230	0.000	-0.021	-0.145	0.000
248	A	246	ALA	0	-0.043	-0.042	4.448	1.313	1.568	0.000	-0.036	-0.219	0.000
249	A	247	PRO	0	0.011	0.012	2.379	-4.715	-1.569	2.333	-1.497	-3.981	0.014
250	A	248	PRO	0	-0.013	-0.002	2.709	-2.444	-1.658	4.885	-0.592	-5.080	0.006
251	A	249	ALA	0	0.039	0.029	5.820	0.400	0.544	-0.001	-0.021	-0.122	0.000
252	A	250	GLN	0	-0.040	-0.019	9.445	-0.995	-0.995	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.017	-0.023	12.164	1.269	1.269	0.000	0.000	0.000	0.000
254	A	252	GLU	-1	-0.957	-0.975	13.842	-13.386	-13.386	0.000	0.000	0.000	0.000
255	A	253	LEU	0	-0.060	-0.019	12.743	0.177	0.177	0.000	0.000	0.000	0.000
256	A	254	LYS	1	1.026	1.004	16.967	11.793	11.793	0.000	0.000	0.000	0.000
257	A	255	HIS	0	0.044	0.027	20.264	-0.184	-0.184	0.000	0.000	0.000	0.000
258	A	256	GLY	0	0.012	0.019	22.024	0.391	0.391	0.000	0.000	0.000	0.000
259	A	257	THR	0	-0.117	-0.079	19.317	0.085	0.085	0.000	0.000	0.000	0.000
260	A	258	PHE	0	-0.029	-0.015	15.189	-0.280	-0.280	0.000	0.000	0.000	0.000
261	A	259	THR	0	-0.008	0.004	16.523	0.478	0.478	0.000	0.000	0.000	0.000
262	A	260	CYS	0	-0.024	-0.014	13.305	0.385	0.385	0.000	0.000	0.000	0.000
263	A	261	ALA	0	-0.001	0.004	11.055	0.142	0.142	0.000	0.000	0.000	0.000
264	A	262	SER	0	0.031	0.012	6.349	0.547	0.547	0.000	0.000	0.000	0.000
265	A	263	GLU	-1	-0.837	-0.942	7.178	-25.031	-25.031	0.000	0.000	0.000	0.000
266	A	264	TYR	0	-0.030	-0.026	2.124	-23.828	-18.948	10.181	-3.599	-11.462	-0.046
267	A	265	THR	0	-0.022	-0.005	5.142	3.284	3.477	-0.001	-0.007	-0.184	0.000
268	A	266	GLY	0	0.059	0.026	5.700	-4.142	-4.142	0.000	0.000	0.000	0.000
269	A	267	ASN	0	0.021	0.012	6.144	-1.655	-1.655	0.000	0.000	0.000	0.000
270	A	268	TYR	0	0.067	0.019	3.062	-9.289	-7.798	0.144	-0.442	-1.193	0.000
271	A	269	GLN	0	-0.029	-0.005	1.936	-33.140	-32.694	6.592	-3.291	-3.747	-0.042
272	A	270	CYS	0	-0.003	-0.018	2.469	-10.991	-7.839	3.753	-2.556	-4.350	-0.010
273	A	271	GLY	0	0.022	0.024	1.948	1.178	-2.047	8.123	-1.487	-3.412	0.016
274	A	272	HIS	0	-0.048	-0.037	2.049	-23.199	-21.709	13.363	-6.158	-8.695	-0.069
275	A	273	TYR	0	0.045	-0.011	2.318	-8.319	-3.266	2.562	-1.673	-5.943	-0.015
276	A	274	LYS	1	0.893	0.974	4.814	26.686	26.851	-0.001	-0.013	-0.150	0.000
277	A	275	HIS	0	0.033	0.022	7.745	-1.742	-1.742	0.000	0.000	0.000	0.000
278	A	276	ILE	0	-0.012	0.010	10.925	1.431	1.431	0.000	0.000	0.000	0.000
279	A	277	THR	0	-0.016	0.002	13.968	0.266	0.266	0.000	0.000	0.000	0.000
280	A	278	SER	0	0.041	0.018	16.967	0.395	0.395	0.000	0.000	0.000	0.000
281	A	279	LYS	1	0.868	0.938	19.410	12.790	12.790	0.000	0.000	0.000	0.000
282	A	280	GLU	-1	-0.769	-0.839	23.315	-10.909	-10.909	0.000	0.000	0.000	0.000
283	A	281	THR	0	-0.021	-0.008	22.099	0.116	0.116	0.000	0.000	0.000	0.000
284	A	282	LEU	0	-0.021	0.010	18.364	-0.360	-0.360	0.000	0.000	0.000	0.000
285	A	283	TYR	0	-0.090	-0.107	16.782	0.174	0.174	0.000	0.000	0.000	0.000
286	A	284	CYS	0	-0.030	-0.015	12.069	-0.871	-0.871	0.000	0.000	0.000	0.000
287	A	285	ILE	0	0.016	-0.006	10.453	0.778	0.778	0.000	0.000	0.000	0.000
288	A	286	ASP	-1	-0.796	-0.885	5.851	-25.680	-25.680	0.000	0.000	0.000	0.000
289	A	287	GLY	0	0.073	0.040	6.938	0.901	0.901	0.000	0.000	0.000	0.000
290	A	288	ALA	0	-0.036	-0.024	7.574	0.870	0.870	0.000	0.000	0.000	0.000
291	A	289	LEU	0	-0.036	-0.002	9.745	1.036	1.036	0.000	0.000	0.000	0.000
292	A	290	LEU	0	0.013	0.010	11.575	-0.664	-0.664	0.000	0.000	0.000	0.000
293	A	291	THR	0	-0.038	-0.021	14.190	0.297	0.297	0.000	0.000	0.000	0.000
294	A	292	LYS	1	0.959	0.987	15.978	10.743	10.743	0.000	0.000	0.000	0.000
295	A	293	SER	0	0.000	-0.011	19.264	-0.133	-0.133	0.000	0.000	0.000	0.000
296	A	294	SER	0	-0.005	0.002	21.210	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	295	GLU	-1	-0.903	-0.948	21.204	-11.782	-11.782	0.000	0.000	0.000	0.000
298	A	296	TYR	0	0.003	-0.003	12.342	-0.274	-0.274	0.000	0.000	0.000	0.000
299	A	297	LYS	1	0.994	0.988	15.872	15.478	15.478	0.000	0.000	0.000	0.000
300	A	298	GLY	0	0.015	0.013	12.561	0.064	0.064	0.000	0.000	0.000	0.000
301	A	299	PRO	0	-0.015	0.009	7.844	1.080	1.080	0.000	0.000	0.000	0.000
302	A	300	ILE	0	0.000	0.009	7.839	-2.091	-2.091	0.000	0.000	0.000	0.000
303	A	301	THR	0	-0.045	-0.024	3.054	-2.980	-0.808	0.502	-0.721	-1.953	-0.002
304	A	302	ASP	-1	-0.767	-0.873	4.464	-30.525	-30.231	-0.001	-0.027	-0.266	0.000
305	A	303	VAL	0	-0.009	-0.008	6.734	0.202	0.202	0.000	0.000	0.000	0.000
306	A	304	PHE	0	0.026	0.009	9.498	0.565	0.565	0.000	0.000	0.000	0.000
307	A	305	TYR	0	0.002	-0.033	12.657	0.739	0.739	0.000	0.000	0.000	0.000
308	A	306	LYS	1	1.002	0.995	16.150	11.333	11.333	0.000	0.000	0.000	0.000
309	A	307	GLU	-1	-0.855	-0.907	19.431	-10.705	-10.705	0.000	0.000	0.000	0.000
310	A	308	ASN	0	-0.038	-0.022	21.145	0.229	0.229	0.000	0.000	0.000	0.000
311	A	309	SER	0	0.036	0.011	24.312	0.052	0.052	0.000	0.000	0.000	0.000
312	A	310	TYR	0	-0.019	0.010	21.968	0.180	0.180	0.000	0.000	0.000	0.000
313	A	311	THR	0	0.028	-0.002	24.687	-0.057	-0.057	0.000	0.000	0.000	0.000
314	A	312	THR	0	-0.024	0.003	25.667	0.232	0.232	0.000	0.000	0.000	0.000
315	A	313	THR	0	0.021	-0.005	27.442	0.076	0.076	0.000	0.000	0.000	0.000
316	A	314	ILE	0	-0.022	0.005	28.634	0.188	0.188	0.000	0.000	0.000	0.000
317	A	315	LYS	1	0.998	1.003	29.693	7.401	7.401	0.000	0.000	0.000	0.000
318	A	316	PRO	0	-0.026	-0.017	28.888	0.083	0.083	0.000	0.000	0.000	0.000
320	A	601	HOH	0	-0.020	-0.014	19.754	-0.213	-0.213	0.000	0.000	0.000	0.000
321	A	602	HOH	0	-0.064	-0.061	4.892	0.708	0.708	0.000	0.000	0.000	0.000
322	A	603	HOH	0	0.016	0.005	56.632	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #319(G:1:LIG )