FMO DATABASE

FMODB ID: Q8RRY

Calculation Name: 7L14-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2h-[1,3'-bipyridine]]-5-yl}benzonitrile

ligand 3-letter code: XFD

PDB ID: 7L14

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

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	338
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4512464.765055
FMO2-HF: Nuclear repulsion	4386612.639566
FMO2-HF: Total energy	-125852.12549
FMO2-MP2: Total energy	-126205.502751

3D Structure

Snapshot

Ligand structure

XFD

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.
-121.855	-83.286	73.802	-28.469	-83.910	-0.034

Interactive mode: IFIE and PIEDA for fragment #338(B:400:XFD )

Summations of interaction energy for fragment #338(B:400:XFD )

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.
-121.855	-83.286	73.802	-28.469	-83.91	0.034

Interaction energy analysis for fragmet #338(B:400:XFD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.038

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	B	1	SER	0	0.007	0.006	34.305	-0.011	-0.011	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.028	-0.011	30.901	0.000	0.000	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.009	-0.008	25.635	0.018	0.018	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.939	0.965	23.632	-0.320	-0.320	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.927	0.984	17.604	-0.687	-0.687	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.013	0.003	20.687	0.001	0.001	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.007	0.006	17.887	0.041	0.041	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.005	-0.011	19.890	-0.094	-0.094	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.006	-0.006	20.592	0.050	0.050	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.018	-0.018	18.275	0.017	0.017	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.024	0.024	19.751	0.055	0.055	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.888	0.934	21.434	-0.627	-0.627	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.040	0.021	15.857	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.798	-0.867	16.692	0.920	0.920	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.075	-0.027	17.300	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.022	-0.008	17.194	-0.113	-0.113	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.037	0.005	10.939	0.045	0.045	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.012	-0.005	12.671	-0.238	-0.238	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.023	0.007	8.624	0.355	0.355	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.022	-0.014	8.516	-0.135	-0.135	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.007	-0.021	7.217	-0.094	-0.094	0.000	0.000	0.000	0.000
22	B	22	CYM	-1	-0.813	-0.866	7.363	-0.689	-0.689	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.007	0.007	7.341	-0.682	-0.682	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.025	-0.028	5.520	0.596	0.596	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.047	-0.002	2.433	-4.112	-3.129	1.529	-0.498	-2.014	0.001
26	B	26	THR	0	0.028	0.015	3.464	1.951	2.393	0.004	-0.043	-0.404	0.000
27	B	27	LEU	0	-0.052	-0.018	2.788	-5.418	-2.505	0.357	-1.104	-2.166	-0.011
28	B	28	ASN	0	-0.032	-0.021	4.863	-2.691	-2.512	-0.001	-0.013	-0.165	0.000
29	B	29	GLY	0	0.021	0.004	7.699	0.188	0.188	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.016	-0.004	10.848	-0.042	-0.042	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.029	-0.021	13.941	-0.133	-0.133	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.006	0.001	17.204	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.790	-0.880	20.346	0.651	0.651	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.840	-0.908	22.442	0.444	0.444	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.018	-0.010	18.202	-0.048	-0.048	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.008	-0.004	13.507	0.072	0.072	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.001	0.001	14.146	-0.074	-0.074	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.050	0.017	8.997	0.040	0.040	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.024	0.009	6.039	-0.256	-0.256	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.846	0.905	6.763	-3.004	-3.004	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.048	-0.037	2.833	-7.290	-4.736	4.587	-1.379	-5.762	-0.002
42	B	42	VAL	0	0.011	0.002	5.018	-1.748	-1.541	0.000	-0.023	-0.184	0.000
43	B	43	ILE	0	-0.045	-0.019	6.983	-0.862	-0.862	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.080	-0.034	5.180	0.028	0.248	-0.001	-0.010	-0.210	0.000
45	B	45	THR	0	-0.003	-0.030	5.679	-1.437	-1.437	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.022	-0.012	5.009	0.256	0.256	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.920	-0.962	6.072	-0.338	-0.338	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.785	-0.865	8.325	-0.696	-0.696	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.077	-0.042	2.839	-2.063	0.515	1.874	-0.731	-3.721	0.003
50	B	50	LEU	0	0.019	0.018	5.167	1.000	1.144	-0.001	-0.004	-0.140	0.000
51	B	51	ASN	0	-0.094	-0.056	7.474	0.300	0.300	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.003	0.039	5.135	-0.388	-0.297	-0.001	-0.005	-0.086	0.000
53	B	53	ASN	0	0.042	0.019	8.401	0.255	0.255	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.001	-0.033	3.882	-0.896	-0.371	0.016	-0.146	-0.396	-0.001
55	B	55	GLU	-1	-0.950	-0.975	10.442	0.316	0.316	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.956	-0.981	14.098	-0.069	-0.069	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.007	-0.012	9.291	-0.093	-0.093	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.043	-0.027	13.056	-0.154	-0.154	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.016	0.024	14.332	-0.063	-0.063	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.899	0.956	15.324	0.678	0.678	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.782	0.887	10.416	0.990	0.990	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.016	0.003	16.600	0.112	0.112	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.032	0.007	17.057	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.011	0.002	17.273	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.035	0.002	13.744	0.011	0.011	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.042	0.023	11.807	-0.131	-0.131	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.016	-0.002	12.263	0.137	0.137	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.045	0.019	11.877	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.053	-0.024	13.189	-0.131	-0.131	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.059	0.029	14.323	0.166	0.166	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.016	0.011	16.340	-0.063	-0.063	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.013	-0.019	16.882	-0.075	-0.075	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.026	-0.005	19.409	-0.067	-0.067	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.008	-0.002	15.682	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.013	0.001	17.394	0.023	0.023	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.908	0.957	18.507	-0.087	-0.087	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.025	0.016	16.083	0.069	0.069	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.070	-0.052	19.539	-0.064	-0.064	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.019	-0.014	20.772	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.017	-0.012	16.787	0.018	0.018	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.004	0.011	17.017	-0.019	-0.019	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.010	0.011	11.443	0.121	0.121	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.021	-0.010	14.038	-0.116	-0.116	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.019	-0.008	13.161	0.087	0.087	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.014	0.010	7.788	-0.050	-0.050	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.010	8.759	0.411	0.411	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.008	-0.011	11.117	-0.262	-0.262	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.890	0.944	12.709	-0.906	-0.906	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.008	-0.004	12.769	-0.146	-0.146	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.858	0.948	17.183	-0.331	-0.331	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.020	0.005	18.316	-0.083	-0.083	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.859	-0.917	21.227	0.174	0.174	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.031	-0.015	23.405	-0.020	-0.020	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.010	-0.006	23.256	0.043	0.043	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.013	-0.008	19.845	-0.115	-0.115	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.003	0.003	23.133	0.015	0.015	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.895	0.942	22.108	-0.517	-0.517	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.009	0.001	22.645	0.084	0.084	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.033	-0.003	22.090	-0.058	-0.058	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.869	0.922	25.003	-0.530	-0.530	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.076	-0.060	21.809	0.084	0.084	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.968	0.984	23.165	-0.828	-0.828	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.016	0.008	18.629	0.098	0.098	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.009	-0.006	19.997	-0.100	-0.100	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.814	0.887	14.760	-1.549	-1.549	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.030	-0.006	16.369	-0.129	-0.129	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.029	0.010	19.348	0.038	0.038	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.017	-0.002	17.344	0.034	0.034	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.003	0.006	19.316	-0.107	-0.107	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.003	0.002	20.531	-0.040	-0.040	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.040	-0.042	18.260	0.117	0.117	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.015	-0.001	12.332	0.002	0.002	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.004	0.002	16.095	-0.051	-0.051	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.008	0.007	9.537	0.149	0.149	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.011	0.003	12.735	-0.298	-0.298	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.021	0.018	8.610	0.485	0.485	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.055	-0.005	8.804	-0.965	-0.965	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.026	-0.004	6.211	1.519	1.519	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.016	-0.014	7.248	-0.944	-0.944	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.026	0.020	8.941	-0.368	-0.368	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.036	-0.008	10.975	-0.179	-0.179	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.035	-0.038	11.867	0.240	0.240	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.062	-0.036	11.395	-0.238	-0.238	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.020	0.003	13.023	-0.263	-0.263	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.024	-0.005	13.180	0.284	0.284	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.002	-0.002	7.596	-0.173	-0.173	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.014	0.021	14.579	0.218	0.218	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.012	0.007	11.759	0.053	0.053	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.022	0.014	14.459	-0.076	-0.076	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.003	0.028	13.361	0.169	0.169	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.697	0.808	14.288	-1.145	-1.145	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.041	0.028	16.063	0.104	0.104	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.061	-0.001	12.403	0.158	0.158	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.022	-0.020	12.025	0.123	0.123	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.010	0.000	8.690	0.277	0.277	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.002	-0.004	8.859	-0.305	-0.305	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.894	0.948	9.306	-0.642	-0.642	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.036	0.026	7.574	-0.141	-0.141	0.000	0.000	0.000	0.000
139	B	139	SER	0	0.001	-0.010	6.340	-0.874	-0.874	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.030	-0.011	2.851	-0.672	0.882	0.492	-0.557	-1.489	0.004
141	B	141	LEU	0	0.074	0.047	2.604	-7.921	-5.908	0.954	-1.103	-1.864	-0.012
142	B	142	ASN	0	0.035	0.005	2.571	-1.943	2.881	2.337	-2.019	-5.142	-0.011
143	B	143	GLY	0	0.043	0.024	2.404	-2.122	-1.935	4.276	-1.336	-3.127	0.015
144	B	144	SER	0	0.032	0.024	3.126	2.877	2.191	1.053	2.325	-2.692	0.000
145	B	145	CYS	0	-0.031	0.002	2.113	-11.036	-15.956	18.182	-4.488	-8.774	0.025
146	B	146	GLY	0	0.052	0.007	3.837	-2.142	-2.008	0.017	0.164	-0.314	0.001
147	B	147	SER	0	-0.057	-0.018	6.855	-1.690	-1.690	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.007	-0.001	8.901	0.214	0.214	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.029	-0.023	11.597	-0.109	-0.109	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.042	-0.036	13.787	-0.121	-0.121	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.015	-0.007	17.540	-0.075	-0.075	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.036	-0.013	21.056	0.012	0.012	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.911	-0.951	24.151	0.606	0.606	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.002	-0.004	27.590	-0.030	-0.030	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.784	-0.889	29.061	0.544	0.544	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.069	-0.020	25.403	0.018	0.018	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.002	0.000	20.340	0.017	0.017	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.014	-0.012	21.738	-0.028	-0.028	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.066	0.027	16.322	0.069	0.069	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.006	0.024	15.666	-0.115	-0.115	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.006	0.023	6.988	-0.348	-0.348	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.026	0.042	8.983	-0.268	-0.268	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.001	-0.006	2.015	-13.344	-14.624	8.273	-2.812	-4.181	0.031
164	B	164	HIS	0	-0.018	-0.004	5.168	0.548	0.548	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.013	0.005	2.317	-9.359	-2.424	7.522	-3.875	-10.581	0.024
166	B	166	GLU	-1	-0.854	-0.912	1.955	-24.333	-21.970	10.790	-3.488	-9.666	-0.005
167	B	167	LEU	0	-0.011	0.000	2.175	-8.167	-4.424	2.498	-2.308	-3.933	-0.013
168	B	168	PRO	0	0.041	0.012	2.473	-0.895	-0.839	1.164	0.236	-1.457	0.003
169	B	169	THR	0	-0.057	-0.018	5.044	-0.219	-0.192	-0.001	-0.006	-0.020	0.000
170	B	170	GLY	0	0.027	0.025	6.546	-0.090	-0.090	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.034	0.007	6.814	-0.078	-0.078	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.059	-0.049	3.146	1.216	2.199	0.032	-0.227	-0.789	0.001
173	B	173	ALA	0	0.041	0.016	5.564	-1.277	-1.277	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.033	0.002	6.738	1.686	1.686	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.028	0.001	8.941	-0.474	-0.474	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.734	-0.843	12.104	1.818	1.818	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.027	-0.028	14.047	0.192	0.192	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.899	-0.928	15.908	0.968	0.968	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.005	0.006	12.194	-0.111	-0.111	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.007	-0.018	11.881	0.064	0.064	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.073	0.026	6.063	-0.023	-0.023	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.067	-0.010	11.427	-0.548	-0.548	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.054	0.022	10.278	0.286	0.286	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.076	-0.025	9.792	0.121	0.121	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.022	-0.017	5.149	-0.098	-0.098	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.010	0.004	5.560	-0.173	-0.173	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.699	-0.776	3.196	3.098	3.860	0.499	-0.229	-1.032	0.004
188	B	188	ARG	1	0.924	0.976	3.171	-3.502	-2.158	0.706	-0.305	-1.745	-0.004
189	B	189	GLN	0	-0.011	0.004	2.351	-7.084	-1.095	3.039	-2.544	-6.485	-0.009
190	B	190	THR	0	0.031	-0.002	2.943	-2.813	-1.853	0.083	-0.076	-0.966	0.001
191	B	191	ALA	0	-0.020	-0.006	2.607	-3.149	-1.824	0.732	-0.794	-1.264	-0.011
192	B	192	GLN	0	0.005	0.002	2.307	-1.230	-0.193	2.785	-0.980	-2.842	0.000
193	B	193	ALA	0	-0.002	-0.009	3.812	-0.358	-0.010	0.006	-0.087	-0.268	0.000
194	B	194	ALA	0	0.014	0.015	6.351	0.127	0.127	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.016	0.015	8.900	-0.213	-0.213	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.016	-0.019	12.389	0.025	0.025	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.772	-0.888	14.790	1.010	1.010	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.028	-0.032	16.480	-0.070	-0.070	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.023	-0.007	19.780	0.061	0.061	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.016	-0.008	19.481	-0.018	-0.018	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.016	-0.026	23.803	-0.022	-0.022	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.025	0.011	26.740	-0.029	-0.029	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.006	-0.012	21.992	-0.045	-0.045	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.009	0.016	25.365	-0.023	-0.023	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.004	-0.007	27.134	-0.031	-0.031	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.002	0.004	27.605	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.006	0.004	26.198	-0.019	-0.019	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.025	0.011	28.361	-0.028	-0.028	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.023	-0.038	31.589	-0.019	-0.019	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.024	0.018	29.555	-0.017	-0.017	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.008	-0.010	31.158	-0.019	-0.019	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.028	-0.005	32.625	-0.022	-0.022	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.047	-0.012	33.893	-0.017	-0.017	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.082	-0.050	32.145	-0.018	-0.018	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.010	0.003	35.119	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.882	-0.949	33.175	0.198	0.198	0.000	0.000	0.000	0.000
217	B	217	ARG	1	1.001	0.974	36.055	-0.193	-0.193	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.019	-0.013	33.444	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.028	0.012	34.292	-0.009	-0.009	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.009	0.036	37.838	0.006	0.006	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.021	-0.015	40.234	-0.019	-0.019	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.959	0.984	43.130	-0.136	-0.136	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.028	-0.007	43.500	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.086	0.037	42.726	0.010	0.010	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.041	-0.018	38.482	-0.012	-0.012	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.004	-0.029	40.957	0.008	0.008	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.075	0.025	34.647	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.021	-0.005	36.132	0.003	0.003	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.819	-0.879	36.795	0.223	0.223	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.015	-0.020	32.070	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.014	-0.005	31.515	0.028	0.028	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.001	0.014	31.800	0.010	0.010	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.022	-0.011	32.598	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.003	-0.006	28.954	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.030	0.012	27.800	0.013	0.013	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.895	0.959	27.607	-0.219	-0.219	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.025	-0.017	27.596	-0.018	-0.018	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.032	-0.001	22.467	0.023	0.023	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.006	-0.012	23.325	0.041	0.041	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.833	-0.869	22.062	0.677	0.677	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.015	0.015	25.254	-0.033	-0.033	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.036	-0.011	28.183	0.031	0.031	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.030	-0.008	29.530	-0.028	-0.028	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.000	-0.028	32.308	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.872	-0.930	31.155	0.516	0.516	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.049	0.023	27.555	-0.026	-0.026	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.037	-0.014	32.294	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.838	-0.918	35.893	0.349	0.349	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.007	0.001	30.204	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.093	-0.044	30.976	0.004	0.004	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.056	0.031	34.240	-0.023	-0.023	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.006	-0.007	34.328	-0.021	-0.021	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.015	0.005	30.904	-0.015	-0.015	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.049	-0.036	35.646	-0.022	-0.022	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.023	-0.011	38.452	-0.019	-0.019	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.057	-0.033	35.614	-0.014	-0.014	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.032	-0.024	37.170	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.001	0.012	39.732	-0.014	-0.014	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.012	0.002	39.331	-0.011	-0.011	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.039	0.053	39.828	0.017	0.017	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.079	0.041	35.494	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.014	-0.004	37.668	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.936	-0.953	39.850	0.214	0.214	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.083	0.045	34.643	-0.011	-0.011	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.076	-0.043	35.478	0.007	0.007	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.046	-0.010	36.555	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.020	-0.016	36.425	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.022	-0.004	30.055	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.897	0.958	33.797	-0.216	-0.216	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.840	-0.928	35.588	0.180	0.180	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.014	-0.003	32.214	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.046	-0.011	29.086	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.120	-0.056	32.407	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.078	-0.045	35.130	-0.024	-0.024	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.013	0.025	32.398	-0.013	-0.013	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.018	-0.007	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.048	-0.017	33.684	-0.013	-0.013	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.006	-0.010	33.762	-0.008	-0.008	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.845	0.942	34.213	-0.148	-0.148	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.029	0.008	29.593	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.019	-0.006	29.684	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.015	0.001	28.034	0.014	0.014	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.042	-0.012	27.186	0.015	0.015	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.029	-0.032	23.577	-0.027	-0.027	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.025	-0.006	25.640	-0.010	-0.010	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.036	-0.010	21.370	-0.014	-0.014	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.002	-0.006	25.272	0.005	0.005	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.846	-0.895	21.426	0.461	0.461	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.716	-0.809	20.189	0.693	0.693	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.761	-0.866	15.905	1.165	1.165	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.054	-0.031	20.224	0.052	0.052	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.037	0.012	22.658	-0.049	-0.049	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.053	0.002	25.120	-0.028	-0.028	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.043	0.015	27.003	-0.027	-0.027	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.750	-0.815	22.831	0.806	0.806	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.007	0.002	26.040	-0.027	-0.027	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.027	0.014	28.735	-0.028	-0.028	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.898	0.970	22.756	-0.735	-0.735	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.001	-0.011	25.301	-0.038	-0.038	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.071	-0.042	28.987	-0.030	-0.030	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.061	-0.047	32.285	-0.022	-0.022	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.013	0.010	31.813	-0.015	-0.015	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.029	-0.011	30.297	-0.008	-0.008	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.018	-0.010	30.125	0.010	0.010	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.939	-0.971	27.300	0.539	0.539	0.000	0.000	0.000	0.000
306	B	501	HOH	0	-0.023	-0.033	41.494	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	507	HOH	0	-0.041	-0.029	15.068	0.048	0.048	0.000	0.000	0.000	0.000
308	B	518	HOH	0	-0.008	-0.001	7.145	0.069	0.069	0.000	0.000	0.000	0.000
309	B	528	HOH	0	-0.022	-0.030	17.764	0.044	0.044	0.000	0.000	0.000	0.000
310	B	549	HOH	0	-0.009	-0.015	4.906	-0.528	-0.528	0.000	0.000	0.000	0.000
311	B	554	HOH	0	-0.029	-0.026	12.200	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	556	HOH	0	-0.057	-0.063	25.110	-0.015	-0.015	0.000	0.000	0.000	0.000
313	B	560	HOH	0	-0.028	-0.026	17.005	-0.021	-0.021	0.000	0.000	0.000	0.000
314	B	561	HOH	0	-0.023	-0.033	20.722	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	568	HOH	0	0.035	0.002	6.703	0.124	0.124	0.000	0.000	0.000	0.000
316	B	573	HOH	0	-0.040	-0.045	13.727	0.049	0.049	0.000	0.000	0.000	0.000
317	B	574	HOH	0	-0.019	-0.044	24.269	0.020	0.020	0.000	0.000	0.000	0.000
318	B	575	HOH	0	-0.058	-0.045	20.766	-0.035	-0.035	0.000	0.000	0.000	0.000
319	B	576	HOH	0	-0.024	-0.033	9.778	0.254	0.254	0.000	0.000	0.000	0.000
320	B	586	HOH	0	-0.034	-0.032	16.126	0.021	0.021	0.000	0.000	0.000	0.000
321	B	594	HOH	0	-0.030	-0.029	19.503	0.027	0.027	0.000	0.000	0.000	0.000
322	B	595	HOH	0	-0.037	-0.030	7.583	0.137	0.137	0.000	0.000	0.000	0.000
323	B	600	HOH	0	-0.036	-0.037	5.328	-0.253	-0.232	0.000	-0.003	-0.018	0.000
324	B	604	HOH	0	0.035	0.013	14.645	0.015	0.015	0.000	0.000	0.000	0.000
325	B	605	HOH	0	0.000	-0.007	12.278	-0.069	-0.069	0.000	0.000	0.000	0.000
326	B	607	HOH	0	-0.006	-0.023	18.866	-0.049	-0.049	0.000	0.000	0.000	0.000
327	B	610	HOH	0	-0.041	-0.038	18.311	-0.053	-0.053	0.000	0.000	0.000	0.000
328	B	612	HOH	0	-0.021	-0.017	21.388	-0.030	-0.030	0.000	0.000	0.000	0.000
329	B	624	HOH	0	0.008	0.001	16.441	0.030	0.030	0.000	0.000	0.000	0.000
330	B	630	HOH	0	-0.003	-0.003	16.247	0.013	0.013	0.000	0.000	0.000	0.000
331	B	637	HOH	0	0.007	0.000	26.047	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	650	HOH	0	-0.002	-0.005	11.842	0.015	0.015	0.000	0.000	0.000	0.000
333	B	656	HOH	0	-0.001	0.000	26.454	-0.016	-0.016	0.000	0.000	0.000	0.000
334	B	657	HOH	0	-0.012	-0.037	7.265	-0.105	-0.105	0.000	0.000	0.000	0.000
335	B	664	HOH	0	-0.020	-0.032	5.609	-0.366	-0.352	0.000	-0.001	-0.013	0.000
336	B	690	HOH	0	-0.005	-0.008	10.045	-0.033	-0.033	0.000	0.000	0.000	0.000
337	B	695	HOH	0	0.007	0.008	13.711	-0.070	-0.070	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #338(B:400:XFD )