FMO DATABASE

FMODB ID: 3NY8L

Calculation Name: 7M8X-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2h-[1,3'-bipyridin]-5-yl}benzonitrile

ligand 3-letter code: YTJ

PDB ID: 7M8X

Chain ID: A

ChEMBL ID:
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UniProt ID:
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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	344
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4453718.831979
FMO2-HF: Nuclear repulsion	4329207.229099
FMO2-HF: Total energy	-124511.60288
FMO2-MP2: Total energy	-124860.891338

3D Structure

Snapshot

Ligand structure

YTJ

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.
-121.802	-90.388	79.206	-28.479	-82.142	-0.054

Interactive mode: IFIE and PIEDA for fragment #344(A:401:YTJ )

Summations of interaction energy for fragment #344(A:401:YTJ )

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.
-121.802	-90.388	79.206	-28.479	-82.142	0.054

Interaction energy analysis for fragmet #344(A:401:YTJ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.051

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	-0.009	-0.004	33.935	-0.012	-0.012	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.036	-0.010	30.680	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.023	-0.001	25.407	0.020	0.020	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.924	0.955	23.203	-0.325	-0.325	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.945	17.931	-0.677	-0.677	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.002	0.030	19.963	0.013	0.013	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.015	17.675	0.056	0.056	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.016	19.678	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.005	20.319	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.019	18.133	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.031	19.617	0.057	0.057	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.914	21.177	-0.631	-0.631	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.024	15.607	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.823	-0.899	16.589	0.882	0.882	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.094	-0.034	17.336	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.005	-0.004	17.277	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	0.014	10.849	0.045	0.045	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.004	12.636	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.035	0.021	8.402	0.297	0.297	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.018	8.598	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.006	-0.018	7.398	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.020	7.625	0.530	0.530	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.010	7.549	-0.613	-0.613	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.007	5.680	0.665	0.665	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	0.002	2.420	-3.669	-2.806	1.534	-0.458	-1.939	0.003
26	A	26	THR	0	0.024	0.009	3.389	2.066	2.553	0.007	-0.068	-0.426	0.000
27	A	27	LEU	0	-0.045	-0.014	2.735	-5.503	-2.738	0.407	-1.083	-2.090	-0.011
28	A	28	ASN	0	-0.027	-0.012	4.867	-2.821	-2.663	-0.001	-0.012	-0.146	0.000
29	A	29	GLY	0	0.032	0.004	7.625	0.239	0.239	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	0.001	10.776	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.018	13.936	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	-0.001	17.109	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.774	-0.889	20.221	0.638	0.638	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.825	-0.895	22.189	0.458	0.458	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.011	18.535	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.001	13.641	0.079	0.079	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.007	0.010	14.147	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	0.001	9.000	0.031	0.031	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.055	0.033	6.260	-0.345	-0.345	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.901	6.952	-3.028	-3.028	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.063	-0.051	2.938	-7.406	-4.233	2.804	-1.162	-4.815	-0.001
42	A	42	VAL	0	0.031	0.016	5.303	-1.905	-1.696	-0.001	-0.012	-0.197	0.000
43	A	43	ILE	0	-0.074	-0.036	7.198	-0.816	-0.816	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.058	-0.033	4.885	0.271	0.500	0.000	-0.013	-0.216	0.000
45	A	45	THR	-1	-0.707	-0.831	6.065	-3.731	-3.731	0.000	0.000	0.000	0.000
46	A	46	NME	0	-0.177	-0.029	6.021	-0.994	-0.994	0.000	0.000	0.000	0.000
47	A	48	ACE	0	-0.013	-0.075	10.049	0.014	0.014	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.014	-0.005	2.561	0.295	1.426	3.020	-0.686	-3.465	0.001
49	A	50	LEU	0	0.018	0.002	5.571	0.744	0.892	-0.001	-0.003	-0.144	0.000
50	A	51	ASN	0	-0.037	-0.021	7.549	0.474	0.474	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.003	0.027	5.362	-0.380	-0.308	-0.001	-0.003	-0.068	0.000
52	A	53	ASN	0	0.053	0.026	8.672	0.280	0.280	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.041	-0.030	3.867	-0.873	-0.460	0.012	-0.100	-0.324	0.000
54	A	55	GLU	-1	-0.924	-0.955	10.603	0.364	0.364	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.825	-0.901	14.007	-0.123	-0.123	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.052	-0.037	9.095	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.011	-0.010	13.021	-0.158	-0.158	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.007	0.020	14.497	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.778	0.879	15.614	0.159	0.159	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.855	0.951	11.205	0.942	0.942	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.007	-0.005	17.064	0.108	0.108	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.044	0.015	17.246	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.043	0.014	17.386	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.049	-0.012	13.732	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.032	0.013	12.007	-0.220	-0.220	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.015	0.000	12.288	0.129	0.129	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.044	0.021	11.892	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.018	0.005	13.115	-0.129	-0.129	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.058	0.027	14.130	0.166	0.166	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.002	0.000	16.572	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.020	-0.023	16.972	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.019	0.006	19.176	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.019	0.000	15.173	0.075	0.075	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.014	-0.009	17.468	0.035	0.035	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.876	0.933	18.125	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.026	0.018	15.999	0.068	0.068	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.085	-0.058	19.393	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.009	0.000	20.738	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.037	-0.019	17.047	0.027	0.027	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.030	-0.001	17.243	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.000	-0.001	11.862	0.160	0.160	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.018	0.021	14.141	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.067	-0.028	12.965	0.111	0.111	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.020	0.000	7.745	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.002	0.015	8.887	0.353	0.353	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.033	-0.017	11.337	-0.289	-0.289	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.902	0.957	12.875	-0.918	-0.918	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.009	-0.022	12.918	-0.162	-0.162	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.816	0.909	17.242	-0.412	-0.412	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.004	-0.005	18.113	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.837	-0.929	21.064	0.099	0.099	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.039	-0.009	22.368	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.035	0.003	22.927	0.042	0.042	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.022	-0.020	19.689	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.012	0.010	22.983	0.022	0.022	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.905	0.955	21.822	-0.488	-0.488	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.019	0.025	22.576	0.093	0.093	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.049	-0.005	21.902	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.874	0.914	24.888	-0.549	-0.549	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.065	-0.056	21.952	0.079	0.079	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.855	0.924	22.995	-0.873	-0.873	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.023	0.002	18.981	0.110	0.110	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.023	0.008	19.865	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.826	0.894	14.448	-1.649	-1.649	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.008	-0.002	16.433	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.046	0.035	19.209	0.084	0.084	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.011	0.004	17.464	0.061	0.061	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.016	0.005	19.109	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.055	-0.029	20.507	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.011	-0.021	18.136	0.147	0.147	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.010	-0.002	12.232	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.033	0.016	15.925	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.002	0.009	9.510	0.176	0.176	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.003	0.010	12.639	-0.301	-0.301	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.059	0.050	8.528	0.490	0.490	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.053	-0.009	8.795	-0.976	-0.976	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.039	0.020	6.124	1.443	1.443	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.023	-0.020	7.179	-0.509	-0.509	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.017	0.013	8.862	-0.368	-0.368	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.035	-0.007	10.918	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.023	-0.030	11.815	0.241	0.241	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.063	-0.031	11.324	-0.253	-0.253	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.028	0.003	12.877	-0.276	-0.276	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.020	-0.009	13.049	0.300	0.300	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.008	0.006	7.534	-0.206	-0.206	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.013	0.009	14.455	0.230	0.230	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.070	-0.017	12.509	0.088	0.088	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.050	0.022	14.551	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.012	0.026	13.315	0.233	0.233	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.722	0.822	14.145	-1.397	-1.397	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.023	0.030	15.676	0.131	0.131	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.002	0.029	12.092	0.102	0.102	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.005	-0.006	11.598	0.182	0.182	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.032	-0.014	8.452	0.321	0.321	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.006	-0.001	8.799	-0.373	-0.373	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.882	0.934	9.193	-0.993	-0.993	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.031	0.032	7.512	-0.192	-0.192	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.020	-0.016	6.278	-0.915	-0.915	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.004	-0.009	2.766	-0.594	0.988	0.622	-0.587	-1.616	0.005
140	A	141	LEU	0	0.052	0.039	2.509	-8.363	-6.579	1.313	-1.115	-1.982	-0.013
141	A	142	ASN	0	0.033	0.001	2.692	-2.619	0.862	1.151	-1.415	-3.217	-0.005
142	A	143	GLY	0	0.029	0.014	2.458	-2.153	-1.963	4.125	-1.474	-2.842	0.017
143	A	144	SER	0	0.025	0.025	3.185	3.619	2.369	0.769	2.936	-2.454	0.000
144	A	145	CYS	0	-0.043	0.001	2.066	-10.536	-15.380	17.879	-4.371	-8.664	0.026
145	A	146	GLY	0	0.042	0.001	3.917	-1.996	-1.809	0.012	0.092	-0.291	0.001
146	A	147	SER	0	-0.059	-0.024	6.871	-1.692	-1.692	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.001	-0.016	8.902	0.289	0.289	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.025	-0.021	11.641	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.036	-0.039	13.658	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.038	0.006	17.426	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.027	-0.006	20.921	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.807	-0.898	23.970	0.752	0.752	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.029	0.013	27.420	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.849	-0.903	28.236	0.547	0.547	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.043	-0.017	25.427	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.024	0.018	20.045	0.014	0.014	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.004	0.004	21.579	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.048	0.012	16.322	0.082	0.082	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.012	0.017	15.646	-0.128	-0.128	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.011	0.024	6.973	-0.295	-0.295	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.018	0.028	9.005	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.000	-0.003	1.973	-13.848	-16.087	9.731	-3.137	-4.355	0.033
163	A	164	HIS	0	-0.009	-0.008	5.161	0.449	0.449	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.011	0.012	2.219	-9.826	-4.692	10.456	-4.048	-11.541	0.019
165	A	166	GLU	-1	-0.847	-0.904	1.848	-22.541	-22.534	13.236	-3.800	-9.443	0.007
166	A	167	LEU	0	-0.015	-0.008	2.513	-11.173	-6.723	3.425	-2.638	-5.237	-0.015
167	A	168	PRO	0	0.026	-0.003	2.389	-4.745	-3.020	0.796	-0.645	-1.876	0.006
168	A	169	THR	0	-0.046	-0.029	4.703	-0.595	-0.519	0.000	-0.014	-0.061	0.000
169	A	170	GLY	0	0.034	0.031	6.399	-0.347	-0.347	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.037	0.006	6.589	-0.159	-0.159	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.062	-0.046	3.061	1.808	2.797	0.038	-0.242	-0.786	0.000
172	A	173	ALA	0	0.041	0.019	5.797	-1.325	-1.325	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.032	0.003	6.631	1.607	1.607	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.038	-0.010	8.858	-0.469	-0.469	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.754	-0.851	11.975	1.900	1.900	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.011	-0.017	14.020	0.206	0.206	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.895	-0.926	15.857	1.019	1.019	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.008	0.003	12.180	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.024	0.006	11.638	0.053	0.053	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.055	0.013	5.733	-0.064	0.071	-0.001	-0.002	-0.133	0.000
181	A	182	TYR	0	-0.044	-0.002	11.407	-0.545	-0.545	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.036	0.007	10.127	0.298	0.298	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.049	-0.022	8.298	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.029	-0.004	4.816	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.023	0.009	5.086	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.721	-0.786	3.127	2.251	3.016	0.638	-0.195	-1.208	0.004
187	A	188	ARG	1	0.911	0.943	3.468	-2.781	-1.796	0.837	-0.208	-1.614	-0.004
188	A	189	GLN	0	0.038	0.039	2.630	-7.739	-1.603	3.197	-2.529	-6.804	-0.007
189	A	190	THR	0	-0.020	-0.027	2.552	-1.760	-0.843	0.205	-0.163	-0.958	0.001
190	A	191	ALA	0	0.000	-0.008	2.684	-0.528	0.275	0.708	-0.556	-0.955	-0.008
191	A	192	GLN	0	0.012	0.006	2.335	-1.570	-0.895	2.290	-0.756	-2.209	-0.005
192	A	193	ALA	0	-0.005	0.006	4.407	1.303	1.348	-0.001	-0.010	-0.034	0.000
193	A	194	ALA	0	0.020	0.014	7.016	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.004	0.003	8.884	-0.236	-0.236	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.008	-0.001	12.453	0.067	0.067	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.797	-0.899	14.857	1.330	1.330	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.032	-0.008	16.349	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.016	-0.008	19.874	0.059	0.059	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.015	-0.007	19.432	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.013	-0.029	23.754	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.025	0.008	26.694	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.016	0.008	21.899	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.004	0.022	25.143	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.005	-0.009	26.914	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.018	0.018	27.628	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.011	-0.013	25.939	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.000	-0.003	28.169	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.016	-0.031	31.337	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.035	0.016	29.387	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.008	-0.001	30.945	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.047	-0.008	32.411	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.049	-0.024	33.753	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.052	-0.037	31.892	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.011	0.008	34.967	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.862	-0.918	32.533	0.235	0.235	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.976	0.952	35.926	-0.221	-0.221	0.000	0.000	0.000	0.000
217	A	218	TRP	0	-0.075	-0.038	32.776	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.011	-0.002	33.978	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.009	0.007	37.320	0.007	0.007	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.023	-0.032	39.658	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.968	0.984	42.612	-0.174	-0.174	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.062	-0.018	42.947	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.032	0.013	42.553	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.030	-0.009	38.087	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.018	-0.019	40.596	0.011	0.011	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.069	0.026	34.232	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.002	-0.009	35.697	0.027	0.027	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.840	-0.896	36.057	0.289	0.289	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.052	-0.028	31.200	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.046	0.014	31.648	0.022	0.022	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.003	0.012	31.257	0.016	0.016	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.038	-0.019	32.388	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.025	0.009	28.653	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.041	0.018	27.062	0.014	0.014	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.900	0.967	27.053	-0.292	-0.292	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.046	-0.029	27.669	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.046	-0.024	20.145	0.023	0.023	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.004	-0.015	23.293	0.049	0.049	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.831	-0.867	21.481	0.890	0.890	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.016	0.001	24.893	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.000	0.007	27.808	0.031	0.031	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.018	-0.012	29.048	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.008	-0.031	31.853	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.873	-0.932	31.071	0.569	0.569	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.048	0.031	26.858	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.038	-0.021	32.047	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.838	-0.921	35.591	0.397	0.397	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.021	-0.002	30.425	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.082	-0.040	30.962	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.014	0.014	34.366	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.002	-0.015	35.739	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.033	0.025	31.422	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.048	-0.039	36.149	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.006	-0.004	38.637	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.036	-0.005	36.992	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.049	-0.050	36.919	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.024	-0.006	40.154	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.015	0.011	38.870	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.058	0.062	39.894	0.019	0.019	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.081	0.051	35.484	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.010	-0.016	37.536	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.930	-0.967	39.694	0.257	0.257	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.049	0.031	34.379	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	265	CYS	0	-0.095	-0.054	35.220	0.011	0.011	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.007	-0.005	36.303	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.023	0.014	35.990	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.005	0.004	29.719	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.913	0.962	33.429	-0.294	-0.294	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.838	-0.908	35.570	0.218	0.218	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.046	-0.008	31.879	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.041	-0.022	28.924	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.093	-0.038	32.288	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.022	-0.026	35.477	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.041	0.036	32.068	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.017	-0.010	28.349	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.088	-0.056	33.261	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.024	0.010	32.915	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.900	0.982	33.835	-0.187	-0.187	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.010	-0.016	29.253	0.007	0.007	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.001	0.010	29.270	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.023	0.021	27.761	0.015	0.015	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.018	0.003	26.824	0.016	0.016	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.018	-0.009	24.384	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.016	-0.006	25.397	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.038	-0.021	21.105	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.002	-0.002	25.364	0.005	0.005	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.754	-0.837	20.583	0.620	0.620	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.736	-0.820	20.016	0.858	0.858	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.774	-0.868	15.733	1.350	1.350	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.033	-0.014	20.061	0.038	0.038	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.012	-0.006	22.683	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.058	0.003	25.043	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.027	0.010	27.173	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.749	-0.804	22.541	0.858	0.858	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.001	-0.005	26.028	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.016	0.011	28.638	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.883	0.948	22.588	-0.745	-0.745	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.056	-0.049	24.668	-0.057	-0.057	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.078	-0.040	29.042	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	301	SER	0	-0.076	-0.036	32.163	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	302	GLY	-1	-0.935	-0.939	32.317	0.413	0.413	0.000	0.000	0.000	0.000
302	A	504	HOH	0	-0.014	-0.031	19.290	0.014	0.014	0.000	0.000	0.000	0.000
303	A	508	HOH	0	-0.012	-0.024	11.769	0.099	0.099	0.000	0.000	0.000	0.000
304	A	511	HOH	0	-0.022	-0.017	17.870	0.000	0.000	0.000	0.000	0.000	0.000
305	A	514	HOH	0	-0.019	-0.021	6.203	0.194	0.194	0.000	0.000	0.000	0.000
306	A	515	HOH	0	-0.017	-0.013	20.700	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	516	HOH	0	-0.005	-0.003	23.725	0.030	0.030	0.000	0.000	0.000	0.000
308	A	518	HOH	0	-0.017	-0.025	9.652	0.258	0.258	0.000	0.000	0.000	0.000
309	A	519	HOH	0	-0.012	-0.017	4.819	-0.641	-0.641	0.000	0.000	0.000	0.000
310	A	521	HOH	0	-0.040	-0.049	13.568	0.061	0.061	0.000	0.000	0.000	0.000
311	A	523	HOH	0	-0.001	-0.007	23.664	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	525	HOH	0	0.003	-0.015	19.612	0.051	0.051	0.000	0.000	0.000	0.000
313	A	526	HOH	0	-0.020	-0.022	17.258	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	528	HOH	0	0.035	0.025	14.764	0.039	0.039	0.000	0.000	0.000	0.000
315	A	531	HOH	0	-0.029	-0.022	24.532	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	533	HOH	0	-0.007	-0.009	21.419	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	534	HOH	0	-0.026	-0.023	13.631	-0.072	-0.072	0.000	0.000	0.000	0.000
318	A	536	HOH	0	-0.006	-0.013	10.765	0.013	0.013	0.000	0.000	0.000	0.000
319	A	537	HOH	0	-0.027	-0.028	22.211	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	540	HOH	0	-0.021	-0.022	14.125	0.068	0.068	0.000	0.000	0.000	0.000
321	A	541	HOH	0	-0.001	-0.014	18.087	0.065	0.065	0.000	0.000	0.000	0.000
322	A	542	HOH	0	-0.037	-0.030	7.304	0.149	0.149	0.000	0.000	0.000	0.000
323	A	543	HOH	0	-0.018	-0.015	18.326	0.036	0.036	0.000	0.000	0.000	0.000
324	A	544	HOH	0	-0.023	-0.032	21.245	0.001	0.001	0.000	0.000	0.000	0.000
325	A	545	HOH	0	-0.018	-0.024	20.465	0.000	0.000	0.000	0.000	0.000	0.000
326	A	546	HOH	0	-0.019	-0.044	24.154	0.020	0.020	0.000	0.000	0.000	0.000
327	A	547	HOH	0	-0.002	-0.003	11.289	0.080	0.080	0.000	0.000	0.000	0.000
328	A	551	HOH	0	-0.042	-0.040	5.401	-0.270	-0.237	0.000	-0.002	-0.032	0.000
329	A	554	HOH	0	0.041	0.019	23.178	0.038	0.038	0.000	0.000	0.000	0.000
330	A	555	HOH	0	0.029	0.018	17.809	0.014	0.014	0.000	0.000	0.000	0.000
331	A	556	HOH	0	-0.008	-0.020	18.860	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	560	HOH	0	-0.026	-0.029	15.481	0.036	0.036	0.000	0.000	0.000	0.000
333	A	563	HOH	0	-0.037	-0.034	20.199	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	565	HOH	0	-0.002	-0.006	24.351	0.011	0.011	0.000	0.000	0.000	0.000
335	A	567	HOH	0	0.004	-0.003	9.486	-0.089	-0.089	0.000	0.000	0.000	0.000
336	A	570	HOH	0	0.001	-0.007	25.522	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	580	HOH	0	-0.009	0.000	22.800	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	584	HOH	0	0.010	0.012	23.781	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	585	HOH	0	-0.034	-0.022	16.259	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	587	HOH	0	-0.006	-0.044	7.244	-0.109	-0.109	0.000	0.000	0.000	0.000
341	A	617	HOH	0	-0.012	-0.017	24.839	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	621	HOH	0	-0.012	-0.016	19.599	0.033	0.033	0.000	0.000	0.000	0.000
343	A	623	HOH	0	-0.024	-0.027	23.288	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #344(A:401:YTJ )