FMO DATABASE

FMODB ID: Z24MN

Calculation Name: 7LOS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(azetidin-3-ylamino)-2-methyl-~{n}-[(1~{r})-1-[3-[5-[[[(3~{r})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

ligand 3-letter code: Y97

PDB ID: 7LOS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	325
LigandCharge	Y97=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4728404.226234
FMO2-HF: Nuclear repulsion	4598087.495781
FMO2-HF: Total energy	-130316.730453
FMO2-MP2: Total energy	-130687.547504

3D Structure

Snapshot

Ligand structure

Y97

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.
-227.268	-180.510	90.566	-41.061	-96.266	0.270

Interactive mode: IFIE and PIEDA for fragment #325(A:403:Y97 )

Summations of interaction energy for fragment #325(A:403:Y97 )

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.
-227.268	-180.51	90.566	-41.061	-96.266	-0.27

Interaction energy analysis for fragmet #325(A:403:Y97 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.732 / q_NPA : 1.888

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	0	SER	0	-0.021	-0.027	51.183	0.107	0.107	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.863	-0.908	51.947	-11.096	-11.096	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.018	0.013	48.860	-0.179	-0.179	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.849	0.915	47.918	11.558	11.558	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.002	-0.002	45.748	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.038	0.000	40.487	0.176	0.176	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.937	0.966	43.571	12.234	12.234	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.011	-0.009	37.947	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.016	0.016	36.981	0.331	0.331	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.017	0.025	34.271	-0.307	-0.307	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.041	0.001	30.540	0.078	0.078	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.018	0.002	28.039	-0.351	-0.351	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.727	-0.843	27.211	-18.874	-18.874	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.102	-0.052	28.830	0.191	0.191	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.041	-0.002	30.148	0.112	0.112	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.043	-0.031	32.967	0.973	0.973	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.051	-0.013	34.172	-0.330	-0.330	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.025	-0.017	35.080	0.810	0.810	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.055	-0.034	38.869	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.014	-0.001	38.354	0.242	0.242	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.029	-0.023	41.595	0.119	0.119	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.010	0.011	39.035	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.766	-0.890	42.381	-12.436	-12.436	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.051	-0.038	42.520	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.065	-0.051	42.868	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.054	-0.019	41.004	-0.237	-0.237	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.041	-0.041	35.620	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.073	0.003	34.202	0.224	0.224	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.007	-0.025	33.435	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.115	-0.050	34.158	0.087	0.087	0.000	0.000	0.000	0.000
31	A	30	GLN	0	0.004	0.002	37.454	0.260	0.260	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.020	0.018	34.491	0.171	0.171	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.038	0.035	32.601	-0.347	-0.347	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.029	-0.041	27.563	0.113	0.113	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.017	0.008	29.636	0.270	0.270	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.037	-0.026	24.653	-0.357	-0.357	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.013	0.020	28.287	0.277	0.277	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.883	-0.942	26.524	-19.021	-19.021	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.042	0.011	23.229	-0.492	-0.492	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.088	-0.037	24.033	-0.395	-0.395	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.815	-0.880	25.431	-19.640	-19.640	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.000	-0.010	27.346	0.293	0.293	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.036	0.011	28.667	0.678	0.678	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.901	0.955	29.738	18.594	18.594	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.011	0.002	31.418	0.259	0.259	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.939	0.985	34.984	13.978	13.978	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.012	0.017	38.217	-0.155	-0.155	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.034	-0.012	36.580	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.076	0.015	40.404	0.048	0.048	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.017	-0.012	38.201	0.024	0.024	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.013	0.016	35.040	0.076	0.076	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.802	-0.886	38.376	-13.107	-13.107	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.041	-0.010	40.620	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.869	0.940	34.751	15.451	15.451	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.030	0.009	32.634	0.402	0.402	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.049	-0.029	31.689	-0.500	-0.500	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.027	0.007	27.040	0.118	0.118	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.005	-0.006	29.736	0.035	0.035	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.001	0.000	25.078	-0.445	-0.445	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.010	-0.015	27.259	0.511	0.511	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.013	-0.005	30.036	-0.546	-0.546	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.842	-0.910	32.776	-15.567	-15.567	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.812	-0.921	33.095	-16.405	-16.405	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.011	0.002	33.523	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.013	0.021	31.400	-0.457	-0.457	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.804	0.902	28.887	16.535	16.535	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.012	0.002	28.738	-0.640	-0.640	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.786	-0.898	29.912	-17.011	-17.011	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.042	-0.031	26.020	-0.530	-0.530	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.044	-0.021	23.521	-0.924	-0.924	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.923	-0.963	25.456	-18.245	-18.245	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.033	-0.045	25.648	-0.721	-0.721	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.070	-0.066	21.308	-1.041	-1.041	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.040	0.004	20.844	-1.378	-1.378	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.001	-0.010	18.363	-1.063	-1.063	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.048	0.018	20.818	0.850	0.850	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.823	-0.863	17.064	-27.727	-27.727	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.025	0.009	20.096	0.082	0.082	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.045	-0.039	17.867	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.000	0.003	16.565	-0.355	-0.355	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.057	0.025	19.231	-0.761	-0.761	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.037	0.030	21.849	0.128	0.128	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.824	0.885	14.118	32.012	32.012	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.023	0.008	17.729	-0.836	-0.836	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.032	-0.003	19.136	0.231	0.231	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.028	-0.011	18.122	-0.153	-0.153	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.005	-0.010	15.447	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.024	0.010	16.907	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.041	-0.018	19.910	0.916	0.916	0.000	0.000	0.000	0.000
90	A	89	HIS	0	0.024	-0.007	16.666	0.882	0.882	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.004	0.003	15.523	0.618	0.618	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.871	0.943	18.096	21.305	21.305	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.894	0.955	20.369	22.753	22.753	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.051	-0.025	12.414	-0.157	-0.157	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.922	0.957	18.996	22.200	22.200	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.059	-0.003	16.522	-1.374	-1.374	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.048	-0.009	18.840	0.940	0.940	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.091	0.053	20.855	-1.262	-1.262	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.004	-0.001	18.693	0.671	0.671	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.034	0.012	21.470	-1.024	-1.024	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.003	-0.005	23.642	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.030	0.001	19.016	0.287	0.287	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.021	0.005	19.280	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.002	0.004	16.047	-1.772	-1.772	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.007	-0.011	12.713	1.050	1.050	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.930	0.976	14.499	23.577	23.577	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.009	0.011	9.512	1.247	1.247	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.012	-0.018	12.678	1.951	1.951	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.842	-0.903	11.839	-32.343	-32.343	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.051	-0.026	6.870	-1.974	-1.974	0.000	0.000	0.000	0.000
111	A	110	ASN	0	0.022	0.010	7.371	-4.308	-4.308	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.007	0.001	6.667	-0.611	-0.611	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.045	0.014	4.257	-0.225	0.009	-0.001	-0.018	-0.216	0.000
114	A	113	LEU	0	0.021	0.021	6.330	0.402	0.402	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.032	0.018	9.690	1.320	1.320	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.002	-0.006	8.098	1.701	1.701	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.038	0.021	9.597	1.314	1.314	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.002	-0.010	11.346	1.655	1.655	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.002	0.006	14.072	1.916	1.916	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.031	-0.027	11.859	1.285	1.285	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.002	-0.003	14.257	1.371	1.371	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.061	-0.018	16.697	2.473	2.473	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.063	-0.043	16.168	1.706	1.706	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.072	-0.038	15.223	0.792	0.792	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.891	-0.936	19.352	-21.832	-21.832	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.008	-0.012	17.017	-0.768	-0.768	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.902	0.960	21.363	22.279	22.279	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.037	0.012	16.428	-0.565	-0.565	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.009	0.002	20.663	1.573	1.573	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.050	0.026	19.695	0.765	0.765	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.038	0.024	22.954	-0.608	-0.608	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.052	0.045	22.238	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.068	-0.041	17.269	-0.431	-0.431	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.058	-0.030	21.327	0.362	0.362	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.776	-0.858	24.190	-20.005	-20.005	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.051	-0.030	21.676	0.244	0.244	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.031	-0.033	19.835	0.270	0.270	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.015	-0.003	22.146	0.087	0.087	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.853	0.896	24.526	21.410	21.410	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.005	-0.008	19.779	0.062	0.062	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.862	0.926	21.914	21.863	21.863	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.051	-0.015	23.462	0.249	0.249	0.000	0.000	0.000	0.000
143	A	142	GLY	0	-0.002	0.007	23.272	0.566	0.566	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.894	-0.925	23.188	-22.543	-22.543	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.031	0.006	18.190	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.038	0.045	18.532	-1.345	-1.345	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.046	0.011	18.736	-0.920	-0.920	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.046	0.037	16.508	-1.053	-1.053	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.016	-0.016	14.555	-1.777	-1.777	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.017	0.004	14.519	-1.735	-1.735	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.009	-0.008	16.080	-1.052	-1.052	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.003	0.012	11.648	-1.271	-1.271	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.015	0.000	10.007	-2.200	-2.200	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.020	0.016	12.103	-1.439	-1.439	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.020	-0.039	13.837	-0.594	-0.594	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.104	-0.045	8.284	-1.347	-1.347	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.073	-0.042	8.451	-2.547	-2.547	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.845	0.934	4.050	68.035	68.267	0.000	-0.016	-0.215	0.000
159	A	158	THR	0	-0.057	-0.038	8.923	4.637	4.637	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.017	-0.015	9.550	-2.031	-2.031	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.034	0.012	10.486	0.984	0.984	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.888	-0.892	5.481	-55.195	-55.195	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.023	-0.017	2.220	-1.738	-0.911	2.075	-0.525	-2.376	-0.002
164	A	163	GLY	0	0.021	0.003	2.520	-7.674	-5.712	1.312	-1.347	-1.928	-0.009
165	A	164	ASP	-1	-0.819	-0.907	1.810	-117.102	-114.119	17.006	-7.068	-12.921	-0.069
166	A	165	VAL	0	0.031	0.018	3.875	4.976	5.521	0.100	0.265	-0.910	0.002
167	A	166	ARG	1	0.921	0.960	3.817	80.094	80.663	0.000	-0.038	-0.531	0.000
168	A	167	GLU	-1	-0.861	-0.936	2.253	-111.114	-108.756	7.841	-4.241	-5.958	-0.067
169	A	168	THR	0	-0.010	-0.023	4.708	6.627	6.740	-0.001	-0.011	-0.100	0.000
170	A	169	MET	0	-0.001	-0.005	7.644	4.671	4.671	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.034	-0.019	7.610	5.114	5.114	0.000	0.000	0.000	0.000
172	A	171	TYR	0	0.030	0.010	6.207	4.927	4.927	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.003	-0.005	10.580	3.054	3.054	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.015	-0.026	12.522	2.151	2.151	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.039	-0.014	10.620	3.385	3.385	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.004	0.020	14.277	2.398	2.398	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.009	-0.010	17.094	1.201	1.201	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.006	0.013	19.190	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.003	-0.028	17.082	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.843	-0.910	21.191	-23.367	-23.367	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.065	-0.043	23.767	0.272	0.272	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.076	-0.008	21.287	0.211	0.211	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.834	0.894	23.189	20.024	20.024	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.796	0.901	15.675	30.544	30.544	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.016	0.021	22.947	0.178	0.178	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.004	0.009	19.127	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.032	0.023	23.601	0.962	0.962	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.003	-0.003	21.990	-0.706	-0.706	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.010	0.009	24.619	0.894	0.894	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.063	-0.012	26.000	-0.429	-0.429	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.932	0.958	26.217	21.587	21.587	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.034	0.010	29.827	0.270	0.270	0.000	0.000	0.000	0.000
193	A	192	CYS	0	0.020	-0.016	27.926	0.435	0.435	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.071	0.060	30.472	0.102	0.102	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.002	-0.021	28.881	-0.947	-0.947	0.000	0.000	0.000	0.000
196	A	195	GLN	0	0.025	0.025	25.845	-0.122	-0.122	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.013	-0.022	26.581	-0.589	-0.589	0.000	0.000	0.000	0.000
198	A	197	THR	0	0.013	0.009	22.455	0.238	0.238	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.007	-0.015	25.036	0.072	0.072	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.029	-0.008	18.327	-0.161	-0.161	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.938	0.950	21.145	22.876	22.876	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.068	0.056	19.250	-0.741	-0.741	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.080	0.025	12.538	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.927	-0.958	14.796	-32.696	-32.696	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.038	-0.024	16.110	0.083	0.083	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.022	0.011	15.355	0.909	0.909	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.005	0.017	8.599	-0.580	-0.580	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.033	0.024	11.677	2.441	2.441	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.021	0.009	4.464	-1.760	-1.560	0.000	-0.008	-0.190	0.000
210	A	209	GLY	0	-0.027	-0.029	9.593	1.688	1.688	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.032	-0.023	10.396	0.646	0.646	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.069	0.052	7.312	-0.331	-0.331	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.005	0.030	11.371	1.707	1.707	0.000	0.000	0.000	0.000
214	A	213	TYR	0	-0.005	-0.052	15.225	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.811	-0.923	17.385	-22.981	-22.981	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.057	-0.024	17.000	0.943	0.943	0.000	0.000	0.000	0.000
217	A	216	PHE	0	0.004	-0.009	16.926	0.660	0.660	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.859	0.947	18.826	24.547	24.547	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.904	0.956	22.126	24.294	24.294	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.011	0.004	21.722	0.888	0.888	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.056	-0.034	16.538	-0.567	-0.567	0.000	0.000	0.000	0.000
222	A	221	GLN	0	0.026	0.025	18.633	0.968	0.968	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.002	0.000	15.849	-1.799	-1.799	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.012	-0.007	15.999	1.499	1.499	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.036	-0.004	18.956	-0.133	-0.133	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.076	0.019	22.072	-0.162	-0.162	0.000	0.000	0.000	0.000
227	A	226	CYS	0	-0.061	-0.020	23.613	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.082	0.058	23.057	0.383	0.383	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.918	0.966	24.044	19.983	19.983	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.000	-0.023	17.884	0.204	0.204	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.039	-0.016	21.742	1.099	1.099	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.052	-0.045	21.389	-0.650	-0.650	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.963	0.993	16.087	32.001	32.001	0.000	0.000	0.000	0.000
234	A	233	TYR	0	0.032	0.027	20.961	-0.612	-0.612	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.018	0.009	20.104	0.172	0.172	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.007	-0.016	22.899	0.478	0.478	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.051	0.023	25.363	0.654	0.654	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.023	-0.011	19.968	-1.661	-1.661	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.754	-0.854	23.904	-19.468	-19.468	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.056	-0.041	20.153	-0.346	-0.346	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.071	0.043	21.163	0.321	0.321	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.016	0.002	15.352	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.007	0.008	16.069	0.131	0.131	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.042	-0.005	7.619	0.211	0.211	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.107	-0.032	11.472	-0.072	-0.072	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.044	-0.020	6.002	-0.186	-0.186	0.000	0.000	0.000	0.000
247	A	246	ALA	0	0.000	-0.002	6.007	2.747	2.747	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.013	-0.004	3.277	-5.064	-3.478	0.099	-0.456	-1.229	0.004
249	A	248	PRO	0	-0.018	-0.003	2.060	-3.908	-0.003	6.002	-2.097	-7.811	0.007
250	A	249	ALA	0	0.006	0.012	2.861	-9.850	-7.407	0.279	-1.191	-1.531	-0.012
251	A	250	GLN	0	-0.021	-0.006	4.318	-0.724	-0.570	-0.001	-0.006	-0.148	0.000
252	A	251	TYR	0	-0.010	-0.024	5.927	2.042	2.042	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.855	-0.937	9.304	-27.796	-27.796	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.061	-0.023	11.958	0.409	0.409	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.989	0.994	14.981	26.991	26.991	0.000	0.000	0.000	0.000
256	A	255	HIS	0	0.021	0.000	18.757	-0.602	-0.602	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.025	0.013	21.210	0.655	0.655	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.094	-0.047	19.300	0.013	0.013	0.000	0.000	0.000	0.000
259	A	258	PHE	0	-0.039	-0.016	14.770	-0.791	-0.791	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.010	0.004	16.975	1.118	1.118	0.000	0.000	0.000	0.000
261	A	260	CYS	0	0.038	0.012	13.227	0.875	0.875	0.000	0.000	0.000	0.000
262	A	261	ALA	0	-0.011	0.005	10.412	-0.564	-0.564	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.026	0.011	6.276	2.498	2.498	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.817	-0.889	6.644	-48.847	-48.847	0.000	0.000	0.000	0.000
265	A	264	TYR	0	0.019	0.005	2.466	-8.198	-2.567	7.990	-2.929	-10.692	-0.026
266	A	265	THR	0	-0.028	-0.003	3.022	-7.350	-5.721	0.124	-0.628	-1.125	-0.005
267	A	266	GLY	0	0.080	0.033	2.737	5.049	6.309	0.107	-0.517	-0.850	-0.002
268	A	267	ASN	0	0.039	0.007	1.785	-57.257	-55.890	14.061	-7.252	-8.176	-0.089
269	A	268	TYR	0	0.045	0.024	2.206	-15.106	-3.580	10.946	-4.810	-17.662	0.003
270	A	269	GLN	0	0.002	-0.010	1.943	-30.309	-29.755	17.925	-6.058	-12.421	0.021
271	A	270	CYS	0	-0.053	-0.021	3.413	-2.181	-2.115	0.065	1.158	-1.289	0.003
272	A	271	GLY	0	-0.013	0.001	3.166	0.688	1.189	0.010	-0.092	-0.420	0.000
273	A	272	HIS	0	-0.035	-0.037	4.817	0.872	1.010	-0.001	-0.006	-0.132	0.000
274	A	273	TYR	0	0.024	-0.006	2.227	-8.811	-6.350	2.073	-1.287	-3.247	-0.011
275	A	274	LYS	1	0.856	0.940	7.376	47.129	47.129	0.000	0.000	0.000	0.000
276	A	275	HIS	0	0.053	0.027	9.799	-0.224	-0.224	0.000	0.000	0.000	0.000
277	A	276	ILE	0	-0.006	0.010	11.285	1.997	1.997	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.004	-0.006	14.234	-0.212	-0.212	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.012	0.019	17.053	0.794	0.794	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.860	0.923	19.898	24.690	24.690	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.765	-0.867	23.275	-21.222	-21.222	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.029	-0.015	22.227	0.574	0.574	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.042	-0.003	16.575	-0.439	-0.439	0.000	0.000	0.000	0.000
284	A	283	TYR	0	-0.043	-0.051	18.889	0.872	0.872	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.032	-0.005	13.198	-1.413	-1.413	0.000	0.000	0.000	0.000
286	A	285	ILE	0	0.001	-0.020	15.488	0.984	0.984	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.792	-0.875	12.888	-39.446	-39.446	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.071	0.040	13.450	1.470	1.470	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.060	-0.044	14.906	0.720	0.720	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.056	-0.019	17.437	1.465	1.465	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.017	0.002	18.145	-1.033	-1.033	0.000	0.000	0.000	0.000
292	A	291	THR	0	0.002	0.006	17.226	0.902	0.902	0.000	0.000	0.000	0.000
293	A	292	LYS	1	0.854	0.929	19.367	20.729	20.729	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.018	-0.016	17.437	0.206	0.206	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.053	0.030	20.256	-0.409	-0.409	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.857	-0.924	16.503	-26.521	-26.521	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.012	-0.026	10.055	0.709	0.709	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.834	0.909	10.629	28.156	28.156	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.022	0.020	7.892	0.676	0.676	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.024	-0.015	2.475	-0.392	0.713	0.539	-0.462	-1.182	-0.002
301	A	300	ILE	0	0.011	0.011	4.532	-3.023	-2.856	-0.001	-0.006	-0.161	0.000
302	A	301	THR	0	-0.033	-0.032	2.585	-6.680	-5.565	1.542	-0.728	-1.929	-0.010
303	A	302	ASP	-1	-0.723	-0.836	4.829	-60.831	-60.712	-0.001	-0.006	-0.113	0.000
304	A	303	VAL	0	-0.007	-0.006	7.344	1.198	1.198	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.026	0.011	9.584	0.150	0.150	0.000	0.000	0.000	0.000
306	A	305	TYR	0	-0.012	-0.045	13.918	1.324	1.324	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.917	0.963	17.569	24.404	24.404	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.824	-0.878	20.602	-22.940	-22.940	0.000	0.000	0.000	0.000
309	A	308	ASN	0	-0.023	-0.013	22.830	0.014	0.014	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.014	-0.034	26.025	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.005	0.002	24.377	0.342	0.342	0.000	0.000	0.000	0.000
312	A	311	THR	0	0.012	-0.006	26.840	-0.146	-0.146	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.036	-0.003	27.369	0.258	0.258	0.000	0.000	0.000	0.000
314	A	313	THR	0	0.006	-0.005	28.868	0.272	0.272	0.000	0.000	0.000	0.000
315	A	314	ILE	0	-0.063	-0.027	27.237	0.386	0.386	0.000	0.000	0.000	0.000
316	A	315	LYS	0	-0.010	0.009	30.194	1.753	1.753	0.000	0.000	0.000	0.000
317	A	501	HOH	0	0.034	0.024	28.741	-0.218	-0.218	0.000	0.000	0.000	0.000
318	A	502	HOH	0	0.001	-0.017	2.618	-3.390	-2.382	0.476	-0.681	-0.803	-0.006
319	A	503	HOH	0	0.007	0.006	15.784	-0.237	-0.237	0.000	0.000	0.000	0.000
320	A	504	HOH	0	0.048	0.025	15.579	0.333	0.333	0.000	0.000	0.000	0.000
321	A	505	HOH	0	0.006	-0.007	10.616	0.786	0.786	0.000	0.000	0.000	0.000
322	A	506	HOH	0	-0.009	-0.005	33.435	0.001	0.001	0.000	0.000	0.000	0.000
323	A	507	HOH	0	-0.017	-0.007	9.583	0.600	0.600	0.000	0.000	0.000	0.000
324	A	508	HOH	0	-0.022	-0.037	11.390	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #325(A:403:Y97 )