FMO DATABASE

FMODB ID: 8J34Y

Calculation Name: 7E18-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(2s)-1-[[(2s)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1h-indole-2-carboxamide

ligand 3-letter code: HUR

PDB ID: 7E18

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	OptHLSideSolv
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	349
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4553054.505493
FMO2-HF: Nuclear repulsion	4426656.321319
FMO2-HF: Total energy	-126398.184174
FMO2-MP2: Total energy	-126753.065261

3D Structure

Snapshot

Ligand structure

HUR

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.
-214.973	-179.350	122.329	-51.113	-106.838	0.104

Interactive mode: IFIE and PIEDA for fragment #349(A:401:HUR )

Summations of interaction energy for fragment #349(A:401:HUR )

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.
-214.973	-179.35	122.329	-51.113	-106.838	-0.104

Interaction energy analysis for fragmet #349(A:401:HUR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.105 / q_NPA : -0.093

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	-0.020	-0.012	34.276	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.038	-0.004	31.167	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.004	25.482	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.872	0.918	21.939	-0.308	-0.308	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.876	0.958	17.109	-0.374	-0.374	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.011	0.008	21.175	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.014	17.712	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.018	-0.019	19.570	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.017	20.188	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.013	18.106	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.028	19.912	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.914	0.956	22.264	-0.271	-0.271	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.031	16.183	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.781	-0.862	17.610	0.733	0.733	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.087	-0.025	18.545	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.029	18.401	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.015	12.049	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.009	14.289	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	0.002	11.128	0.503	0.503	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.009	9.654	-0.223	-0.223	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.011	-0.012	9.118	0.151	0.151	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.063	-0.034	7.400	-0.224	-0.224	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.015	7.402	-0.178	-0.178	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.019	5.761	0.108	0.108	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.032	0.010	2.650	-0.583	0.720	1.822	-0.737	-2.388	0.005
26	A	26	THR	0	0.018	0.007	5.171	-1.121	-1.018	-0.001	-0.007	-0.095	0.000
27	A	27	LEU	0	0.006	0.019	2.948	-0.886	1.015	1.554	-0.569	-2.886	0.002
28	A	28	ASN	0	-0.059	-0.030	6.700	-0.485	-0.485	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	-0.002	9.200	-0.719	-0.719	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.009	11.952	0.251	0.251	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.016	15.138	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.003	18.388	0.076	0.076	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.879	21.260	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.905	22.729	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.004	17.479	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.008	13.549	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.018	-0.021	13.565	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.007	8.125	0.398	0.398	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.058	0.040	5.060	0.189	0.189	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.896	6.340	2.295	2.295	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.033	2.542	-10.102	-5.182	4.103	-2.200	-6.823	-0.026
42	A	42	VAL	0	0.029	0.013	2.848	-4.481	-2.536	0.365	-0.794	-1.516	-0.008
43	A	43	ILE	0	-0.059	-0.034	4.784	0.831	0.968	-0.001	-0.006	-0.131	0.000
44	A	44	CYS	0	-0.073	-0.019	2.871	0.628	1.255	0.059	-0.110	-0.575	0.000
45	A	45	THR	0	-0.021	-0.036	4.056	-0.397	-0.120	0.000	-0.075	-0.202	0.000
46	A	46	SER	0	-0.005	-0.040	5.334	-0.269	-0.269	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.896	-0.928	6.076	-0.531	-0.531	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.855	-0.900	6.714	-1.887	-1.887	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.021	-0.011	2.513	-4.124	-1.189	2.807	-1.133	-4.609	0.011
50	A	50	LEU	0	0.000	0.013	4.582	-0.362	-0.190	-0.001	-0.013	-0.159	0.000
51	A	51	ASN	0	-0.043	-0.053	6.462	0.148	0.148	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.050	0.055	4.975	0.229	0.229	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.007	0.001	8.043	0.069	0.069	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.034	3.476	-0.635	-0.270	0.005	-0.058	-0.313	0.000
55	A	55	GLU	-1	-0.843	-0.936	10.202	-1.208	-1.208	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.845	-0.905	13.839	-0.771	-0.771	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.032	7.896	0.073	0.073	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.017	11.653	0.056	0.056	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.006	0.007	12.971	0.148	0.148	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.772	0.882	13.948	0.981	0.981	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.967	8.739	1.603	1.603	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.006	-0.002	14.430	0.096	0.096	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.013	15.700	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.028	-0.017	16.662	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.003	12.790	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.043	0.027	10.122	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.003	12.754	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.016	13.465	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.011	15.219	0.095	0.095	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.033	16.452	0.092	0.092	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.006	17.970	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.006	-0.014	18.962	0.041	0.041	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.007	21.555	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	-0.004	18.837	0.080	0.080	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	0.000	18.884	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.942	0.979	19.305	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.041	0.022	15.910	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.093	-0.065	19.300	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.013	19.759	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.016	15.125	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.040	-0.006	15.796	0.057	0.057	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.012	11.571	-0.241	-0.241	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.056	-0.022	13.316	0.224	0.224	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.009	11.857	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	-0.002	6.511	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.007	7.705	-0.732	-0.732	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.011	9.737	0.149	0.149	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.917	0.971	11.570	0.649	0.649	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.008	12.363	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.919	16.072	0.260	0.260	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	0.000	18.386	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.902	-0.955	21.073	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.027	-0.017	23.682	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.003	-0.009	23.618	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.015	21.393	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.002	24.430	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.957	22.742	-0.403	-0.403	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.026	23.874	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.003	22.916	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.950	0.963	25.904	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.044	21.492	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.820	0.891	23.178	-0.127	-0.127	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.024	18.432	0.057	0.057	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.007	19.721	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.811	0.895	13.661	0.291	0.291	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.005	0.008	15.788	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.022	18.823	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.007	18.534	0.052	0.052	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.026	19.166	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	0.010	19.981	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.033	17.706	0.040	0.040	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.001	11.823	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	0.012	15.629	0.043	0.043	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.016	9.100	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.001	12.476	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.045	8.890	0.146	0.146	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.056	-0.017	9.265	-0.642	-0.642	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.029	5.370	0.894	0.894	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.010	8.193	-0.336	-0.336	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.029	9.903	-0.452	-0.452	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.033	-0.011	11.881	-0.367	-0.367	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.033	-0.042	12.531	0.293	0.293	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.042	-0.014	11.759	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.007	0.000	13.366	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.010	13.294	0.160	0.160	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.007	7.620	-0.282	-0.282	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.015	0.015	14.265	0.124	0.124	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.047	-0.007	12.261	0.076	0.076	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.060	0.025	14.587	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.009	0.032	12.946	0.080	0.080	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.844	14.101	-0.255	-0.255	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.025	16.482	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.013	13.528	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.004	13.684	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.010	0.011	10.122	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.007	8.201	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.897	0.953	9.190	0.057	0.057	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.023	7.552	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	-0.027	6.350	-1.022	-1.022	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.042	-0.024	2.740	-2.374	-0.672	0.792	-0.819	-1.675	0.009
141	A	141	LEU	0	0.051	0.035	2.554	-8.308	-6.345	0.991	-1.018	-1.936	-0.007
142	A	142	ASN	0	0.047	0.013	2.485	-4.726	0.441	2.675	-2.655	-5.187	-0.008
143	A	143	GLY	0	0.047	0.021	1.829	-5.694	-9.896	9.593	-2.387	-3.004	0.032
144	A	144	SER	0	-0.021	0.007	2.924	-4.874	-3.300	0.161	-0.198	-1.536	0.004
145	A	145	CYM	-1	-0.796	-0.848	2.489	-33.148	-38.751	25.293	-8.287	-11.402	-0.078
146	A	146	GLY	0	0.008	-0.010	4.640	1.241	1.440	0.000	-0.052	-0.147	0.000
147	A	147	SER	0	-0.061	-0.027	7.333	0.027	0.027	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.004	-0.012	9.171	-0.286	-0.286	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.022	11.912	0.255	0.255	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.030	13.548	-0.216	-0.216	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.041	0.012	17.304	0.063	0.063	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.012	20.583	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.801	-0.878	23.706	0.145	0.145	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.014	-0.017	27.176	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.917	-0.965	28.586	0.158	0.158	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.031	0.005	25.704	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.003	20.379	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.013	21.940	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.030	0.006	16.624	0.061	0.061	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.010	0.004	15.397	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.016	6.653	-0.632	-0.632	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.005	0.023	8.563	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.008	-0.006	1.805	-17.741	-20.350	9.291	-3.231	-3.451	0.042
164	A	164	HIS	0	-0.013	0.001	3.057	-3.857	-2.804	0.103	-0.195	-0.961	0.001
165	A	165	MET	0	0.039	0.030	2.273	-24.111	-16.123	9.622	-5.795	-11.815	-0.004
166	A	166	GLU	-1	-0.845	-0.895	1.884	-27.785	-28.271	17.829	-6.202	-11.141	-0.013
167	A	167	LEU	0	-0.012	0.001	1.794	-18.474	-20.101	10.128	-4.418	-4.083	-0.052
168	A	168	PRO	0	-0.028	-0.020	2.369	-3.681	-1.401	1.541	-1.013	-2.807	0.010
169	A	169	THR	0	-0.053	-0.026	3.637	0.192	0.322	0.015	-0.004	-0.141	0.000
170	A	170	GLY	0	0.022	0.023	5.646	0.507	0.507	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.011	6.443	0.515	0.515	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.039	2.816	-0.035	1.855	0.158	-0.794	-1.254	0.005
173	A	173	ALA	0	0.035	0.011	6.103	-1.072	-1.072	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.005	6.246	0.139	0.139	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.008	7.570	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.754	-0.855	10.102	-0.212	-0.212	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.012	12.173	-0.200	-0.200	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.890	-0.915	14.293	-0.406	-0.406	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.039	0.012	10.601	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.004	0.003	10.245	-0.241	-0.241	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.078	0.017	4.015	-0.115	0.075	0.000	-0.025	-0.166	0.000
182	A	182	TYR	0	-0.062	-0.013	10.119	0.078	0.078	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.060	0.025	11.006	0.055	0.055	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.081	-0.025	11.663	-0.101	-0.101	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.006	0.000	6.989	0.094	0.094	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.014	-0.009	6.236	-0.153	-0.153	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.796	2.215	-3.826	-3.212	1.928	-0.976	-1.566	0.002
188	A	188	ARG	1	0.913	0.975	2.916	0.352	0.192	0.490	1.365	-1.696	-0.006
189	A	189	GLN	0	0.072	0.048	1.864	-24.092	-20.630	15.196	-6.706	-11.952	-0.032
190	A	190	THR	0	-0.023	-0.022	2.537	-2.952	-0.313	3.047	-1.122	-4.563	-0.008
191	A	191	ALA	0	0.018	0.023	2.548	-2.342	1.154	2.475	-0.895	-5.075	0.011
192	A	192	GLN	0	-0.016	-0.013	3.804	-2.696	-2.486	0.132	0.417	-0.759	0.004
193	A	193	ALA	0	-0.012	0.000	6.449	-0.412	-0.412	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.023	9.107	0.017	0.017	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.011	-0.005	11.554	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.003	14.750	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.784	-0.905	15.979	0.069	0.069	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	0.004	17.910	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.006	-0.002	21.138	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.008	19.528	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.022	23.976	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.005	26.597	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.013	22.017	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.024	25.492	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.011	27.359	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.014	27.711	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.008	-0.015	26.111	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.000	28.558	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.032	31.694	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.012	29.761	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.004	31.179	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.044	-0.011	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.015	34.192	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.038	-0.032	32.400	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.015	35.206	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.871	-0.926	32.708	0.092	0.092	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.973	0.955	36.021	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.039	32.757	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.001	34.117	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.010	37.343	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.019	-0.013	39.868	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.964	0.984	42.837	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.021	43.599	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.021	42.776	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.044	39.493	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.007	0.003	42.518	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.040	36.134	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.010	38.122	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.814	-0.879	38.364	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.051	0.024	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.009	33.905	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.007	33.542	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.004	33.857	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.002	30.694	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	-0.008	29.347	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.965	28.851	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.022	-0.014	28.124	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.021	21.216	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	-0.003	24.588	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.905	23.956	0.041	0.041	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.031	-0.012	27.483	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.002	0.008	30.334	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	-0.007	31.706	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.013	-0.030	34.161	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.864	-0.928	31.949	0.035	0.035	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.034	0.018	28.466	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.018	32.576	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.924	35.868	0.029	0.029	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.035	-0.013	30.110	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.064	-0.029	30.892	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.026	0.024	34.275	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.016	35.514	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.025	31.372	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.032	36.105	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.026	38.803	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.083	-0.041	36.841	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.035	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.022	0.004	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.004	38.939	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.041	0.055	39.991	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.035	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.007	37.725	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.921	-0.956	39.944	0.038	0.038	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.068	0.042	34.778	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.074	-0.039	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.005	0.006	36.667	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.010	36.499	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	0.011	30.049	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.876	0.930	33.683	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.941	35.790	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.009	32.026	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.022	29.148	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.119	-0.054	32.442	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.041	35.212	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.022	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.003	-0.004	28.400	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.095	-0.048	33.035	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.014	32.536	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.897	0.971	33.288	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.026	0.005	28.999	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.003	29.341	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.015	27.981	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	0.000	27.001	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.041	23.298	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.005	25.220	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.020	20.934	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.011	25.545	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.832	21.089	0.153	0.153	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.813	20.387	0.129	0.129	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.812	-0.902	15.927	0.424	0.424	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.019	20.233	0.054	0.054	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.029	-0.018	22.352	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.071	0.014	24.817	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.011	0.007	25.158	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.721	-0.805	22.309	0.293	0.293	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.044	0.028	25.747	0.008	0.008	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.013	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.894	0.967	25.870	-0.269	-0.269	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.052	-0.050	24.833	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.008	0.015	30.067	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.014	-0.011	33.158	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.067	-0.034	35.538	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	-1	-0.940	-0.952	34.924	0.103	0.103	0.000	0.000	0.000	0.000
304	A	502	HOH	0	0.029	0.022	26.781	0.009	0.009	0.000	0.000	0.000	0.000
305	A	508	HOH	0	0.015	0.005	29.944	0.008	0.008	0.000	0.000	0.000	0.000
306	A	512	HOH	0	-0.011	-0.011	12.809	-0.035	-0.035	0.000	0.000	0.000	0.000
307	A	515	HOH	0	-0.031	-0.021	20.792	0.006	0.006	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.061	-0.052	22.827	0.010	0.010	0.000	0.000	0.000	0.000
309	A	517	HOH	0	0.002	-0.005	20.236	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	520	HOH	0	-0.045	-0.055	4.893	0.059	0.119	0.000	-0.003	-0.057	0.000
311	A	524	HOH	0	-0.041	-0.042	18.829	0.005	0.005	0.000	0.000	0.000	0.000
312	A	528	HOH	0	-0.014	-0.024	12.118	-0.060	-0.060	0.000	0.000	0.000	0.000
313	A	532	HOH	0	-0.013	-0.018	14.181	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	533	HOH	0	-0.059	-0.051	23.339	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	535	HOH	0	-0.008	-0.005	23.162	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	536	HOH	0	-0.003	-0.019	19.058	0.024	0.024	0.000	0.000	0.000	0.000
317	A	539	HOH	0	-0.048	-0.049	13.716	0.024	0.024	0.000	0.000	0.000	0.000
318	A	549	HOH	0	-0.004	-0.001	21.428	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	554	HOH	0	-0.061	-0.046	21.240	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	558	HOH	0	-0.008	-0.013	8.232	0.026	0.026	0.000	0.000	0.000	0.000
321	A	559	HOH	0	-0.023	-0.033	10.005	0.073	0.073	0.000	0.000	0.000	0.000
322	A	565	HOH	0	-0.005	-0.043	6.466	0.158	0.158	0.000	0.000	0.000	0.000
323	A	567	HOH	0	-0.013	-0.009	13.187	0.037	0.037	0.000	0.000	0.000	0.000
324	A	569	HOH	0	-0.034	-0.026	20.065	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	570	HOH	0	0.030	0.016	17.044	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	573	HOH	0	-0.030	-0.039	20.352	0.016	0.016	0.000	0.000	0.000	0.000
327	A	574	HOH	0	0.018	-0.002	6.434	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	576	HOH	0	-0.019	-0.042	24.411	0.011	0.011	0.000	0.000	0.000	0.000
329	A	584	HOH	0	-0.026	-0.031	21.083	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	585	HOH	0	-0.010	-0.012	24.340	0.004	0.004	0.000	0.000	0.000	0.000
331	A	586	HOH	0	0.012	-0.020	3.473	-1.705	-0.697	0.157	-0.398	-0.767	0.000
332	A	588	HOH	0	-0.009	-0.012	9.883	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	590	HOH	0	-0.036	-0.031	7.337	0.135	0.135	0.000	0.000	0.000	0.000
334	A	592	HOH	0	0.001	-0.006	17.127	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	595	HOH	0	0.021	-0.002	8.156	0.030	0.030	0.000	0.000	0.000	0.000
336	A	599	HOH	0	-0.007	-0.009	18.451	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	602	HOH	0	0.021	0.006	26.011	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	603	HOH	0	-0.012	-0.023	26.289	0.004	0.004	0.000	0.000	0.000	0.000
339	A	604	HOH	0	-0.005	-0.008	24.655	0.002	0.002	0.000	0.000	0.000	0.000
340	A	605	HOH	0	-0.011	-0.022	21.021	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	606	HOH	0	-0.028	-0.024	23.059	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	609	HOH	0	-0.001	-0.006	19.772	0.013	0.013	0.000	0.000	0.000	0.000
343	A	611	HOH	0	-0.014	-0.009	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	614	HOH	0	-0.012	-0.015	13.290	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	627	HOH	0	0.000	-0.004	21.367	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	632	HOH	0	-0.016	-0.010	21.962	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.002	-0.006	14.640	0.023	0.023	0.000	0.000	0.000	0.000
348	A	663	HOH	0	0.010	0.002	16.845	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #349(A:401:HUR )