FMO DATABASE

FMODB ID: R12Y8

Calculation Name: 7JLT-AB-Xray159

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7JLT

Chain ID: AB

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-18

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2185647.680141
FMO2-HF: Nuclear repulsion	2105592.061571
FMO2-HF: Total energy	-80055.61857
FMO2-MP2: Total energy	-80280.44967

3D Structure Molmil

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-63.696	-57.007	1.231	-3.179	-4.742	-0.007

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.919

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].
3	A	3	MET	0	0.061	0.062	2.601	0.467	4.113	0.687	-1.753	-2.579	0.007
4	A	4	SER	0	-0.006	-0.005	2.609	-6.363	-3.790	0.546	-1.365	-1.755	-0.014
5	A	5	ASP	-1	-0.746	-0.856	4.424	-37.019	-36.685	-0.001	-0.043	-0.290	0.000
6	A	6	VAL	0	-0.001	0.011	6.584	5.419	5.419	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.805	0.911	7.155	35.833	35.833	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.019	-0.002	7.730	3.329	3.329	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.024	-0.011	10.493	2.835	2.835	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.004	12.278	2.402	2.402	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.015	0.017	13.387	1.556	1.556	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.021	-0.011	14.668	1.476	1.476	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.005	0.005	16.457	1.167	1.167	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.016	0.006	18.076	1.012	1.012	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.029	0.015	19.560	1.009	1.009	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.047	-0.041	20.753	0.824	0.824	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.011	0.004	21.616	0.768	0.768	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.022	-0.022	24.037	0.204	0.204	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.076	-0.033	25.759	0.616	0.616	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	0.007	25.729	0.573	0.573	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.895	0.950	28.863	9.787	9.787	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.070	0.035	26.614	0.341	0.341	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.827	-0.897	28.560	-10.994	-10.994	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.028	-0.006	29.957	0.250	0.250	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.001	0.016	31.195	0.344	0.344	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.063	0.028	30.711	-0.343	-0.343	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.934	0.987	29.953	10.106	10.106	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.059	0.015	26.870	-0.274	-0.274	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.050	0.035	23.811	-0.630	-0.630	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.028	0.017	25.171	-0.509	-0.509	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.027	-0.017	24.576	-0.250	-0.250	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.020	-0.001	21.998	-0.643	-0.643	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	-0.001	20.530	-0.895	-0.895	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.035	-0.009	20.141	-0.735	-0.735	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.013	0.008	18.342	-0.759	-0.759	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.025	-0.004	16.082	-1.734	-1.734	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.030	-0.022	15.182	-1.708	-1.708	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.767	-0.856	15.311	-17.248	-17.248	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.045	-0.010	11.049	-1.665	-1.665	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.001	-0.014	10.783	-3.113	-3.113	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.040	-0.012	11.213	-1.639	-1.639	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.010	0.035	9.950	0.084	0.084	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.836	0.927	9.713	18.711	18.711	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.858	-0.946	7.324	-26.941	-26.941	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.039	-0.017	4.140	-1.018	-0.882	-0.001	-0.018	-0.118	0.000
46	A	46	THR	0	0.019	0.016	7.043	0.445	0.445	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.847	-0.931	10.578	-20.597	-20.597	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.026	0.014	8.690	0.821	0.821	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.013	-0.021	7.291	0.045	0.045	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.886	-0.926	11.685	-15.887	-15.887	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.885	0.930	14.332	17.806	17.806	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.029	-0.013	13.053	0.835	0.835	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.029	0.017	15.112	0.837	0.837	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.007	-0.011	17.477	0.652	0.652	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.009	0.015	16.807	0.725	0.725	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.002	-0.011	17.656	0.666	0.666	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.010	-0.016	19.923	0.888	0.888	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.034	0.003	22.799	0.710	0.710	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.003	0.001	22.048	0.508	0.508	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.017	-0.017	21.998	0.414	0.414	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.046	0.004	25.893	0.501	0.501	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.013	0.005	27.150	0.457	0.457	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.037	0.028	30.153	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.021	-0.015	32.584	0.159	0.159	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.065	-0.025	28.768	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.023	-0.017	25.118	-0.297	-0.297	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.776	-0.840	28.506	-9.678	-9.678	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.041	0.016	24.949	-0.221	-0.221	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.085	0.061	27.295	-0.607	-0.607	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.970	0.994	29.741	9.133	9.133	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.067	-0.037	23.504	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.057	-0.069	24.893	-0.448	-0.448	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.922	-0.943	26.378	-9.646	-9.646	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.862	-0.918	26.600	-11.768	-11.768	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.095	-0.038	20.914	-0.440	-0.440	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.045	-0.020	25.315	-0.219	-0.219	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.910	-0.947	27.036	-9.801	-9.801	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.120	-0.055	26.625	0.482	0.482	0.000	0.000	0.000	0.000
79	A	79	ARG	0	-0.100	-0.039	23.654	-2.209	-2.209	0.000	0.000	0.000	0.000
80	B	77	GLU	0	-0.083	-0.045	37.220	0.779	0.779	0.000	0.000	0.000	0.000
81	B	78	ASP	-1	-0.757	-0.891	35.461	-8.574	-8.574	0.000	0.000	0.000	0.000
82	B	79	LYS	1	0.939	0.972	30.029	10.102	10.102	0.000	0.000	0.000	0.000
83	B	80	ARG	1	0.942	0.967	30.411	9.973	9.973	0.000	0.000	0.000	0.000
84	B	81	ALA	0	0.062	0.030	30.473	-0.333	-0.333	0.000	0.000	0.000	0.000
85	B	82	LYS	1	0.984	0.993	30.638	9.242	9.242	0.000	0.000	0.000	0.000
86	B	83	VAL	0	-0.023	-0.001	26.055	-0.334	-0.334	0.000	0.000	0.000	0.000
87	B	84	THR	0	0.026	0.017	25.965	-0.420	-0.420	0.000	0.000	0.000	0.000
88	B	85	SER	0	-0.036	-0.015	25.793	-0.331	-0.331	0.000	0.000	0.000	0.000
89	B	86	ALA	0	0.042	0.011	24.868	-0.338	-0.338	0.000	0.000	0.000	0.000
90	B	87	MET	0	-0.028	-0.016	21.204	-0.615	-0.615	0.000	0.000	0.000	0.000
91	B	88	GLN	0	0.019	-0.008	20.892	-0.836	-0.836	0.000	0.000	0.000	0.000
92	B	89	THR	0	0.025	-0.001	21.678	-0.753	-0.753	0.000	0.000	0.000	0.000
93	B	90	MET	0	0.005	0.001	17.782	-0.662	-0.662	0.000	0.000	0.000	0.000
94	B	91	LEU	0	-0.014	0.020	16.771	-1.281	-1.281	0.000	0.000	0.000	0.000
95	B	92	PHE	0	0.093	0.028	16.820	-1.144	-1.144	0.000	0.000	0.000	0.000
96	B	93	THR	0	-0.040	0.012	16.565	-0.897	-0.897	0.000	0.000	0.000	0.000
97	B	94	MET	0	-0.042	-0.016	11.518	-0.832	-0.832	0.000	0.000	0.000	0.000
98	B	95	LEU	0	-0.008	-0.014	12.658	-1.757	-1.757	0.000	0.000	0.000	0.000
99	B	96	ARG	1	0.952	0.954	14.482	15.213	15.213	0.000	0.000	0.000	0.000
100	B	97	LYS	1	0.823	0.911	7.270	35.820	35.820	0.000	0.000	0.000	0.000
101	B	98	LEU	0	-0.146	-0.082	8.327	-2.810	-2.810	0.000	0.000	0.000	0.000
102	B	99	ASP	-1	-0.875	-0.914	10.018	-22.312	-22.312	0.000	0.000	0.000	0.000
103	B	100	ASN	0	0.000	-0.005	10.786	0.946	0.946	0.000	0.000	0.000	0.000
104	B	101	ASP	-1	-0.824	-0.896	12.566	-17.873	-17.873	0.000	0.000	0.000	0.000
105	B	102	ALA	0	-0.038	-0.023	14.799	1.111	1.111	0.000	0.000	0.000	0.000
106	B	103	LEU	0	-0.033	-0.044	12.934	0.763	0.763	0.000	0.000	0.000	0.000
107	B	104	ASN	0	-0.011	-0.018	15.505	0.859	0.859	0.000	0.000	0.000	0.000
108	B	105	ASN	0	0.005	0.014	18.071	1.016	1.016	0.000	0.000	0.000	0.000
109	B	106	ILE	0	0.010	0.007	19.022	0.635	0.635	0.000	0.000	0.000	0.000
110	B	107	ILE	0	0.000	0.005	18.051	0.509	0.509	0.000	0.000	0.000	0.000
111	B	108	ASN	0	-0.022	-0.036	21.267	0.642	0.642	0.000	0.000	0.000	0.000
112	B	109	ASN	0	0.026	0.018	23.871	0.803	0.803	0.000	0.000	0.000	0.000
113	B	110	ALA	0	0.024	0.021	25.410	0.495	0.495	0.000	0.000	0.000	0.000
114	B	111	ARG	1	0.800	0.899	23.739	12.831	12.831	0.000	0.000	0.000	0.000
115	B	112	ASP	-1	-0.891	-0.938	27.901	-10.527	-10.527	0.000	0.000	0.000	0.000
116	B	113	GLY	0	-0.019	-0.006	30.114	0.394	0.394	0.000	0.000	0.000	0.000
117	B	114	CYS	0	-0.094	-0.031	28.938	0.138	0.138	0.000	0.000	0.000	0.000
118	B	115	VAL	0	0.040	0.033	28.072	-0.570	-0.570	0.000	0.000	0.000	0.000
119	B	116	PRO	0	-0.043	-0.014	25.339	0.296	0.296	0.000	0.000	0.000	0.000
120	B	117	LEU	0	0.015	-0.006	28.517	0.084	0.084	0.000	0.000	0.000	0.000
121	B	118	ASN	0	-0.062	-0.034	29.169	0.211	0.211	0.000	0.000	0.000	0.000
122	B	119	ILE	0	-0.021	-0.004	24.011	-0.219	-0.219	0.000	0.000	0.000	0.000
123	B	120	ILE	0	-0.001	0.015	21.748	0.328	0.328	0.000	0.000	0.000	0.000
124	B	121	PRO	0	-0.012	-0.008	22.857	-0.602	-0.602	0.000	0.000	0.000	0.000
125	B	122	LEU	0	0.019	-0.003	18.232	-0.241	-0.241	0.000	0.000	0.000	0.000
126	B	123	THR	0	-0.053	-0.018	21.628	-0.385	-0.385	0.000	0.000	0.000	0.000
127	B	124	THR	0	0.046	0.030	24.356	0.097	0.097	0.000	0.000	0.000	0.000
128	B	125	ALA	0	-0.035	-0.021	26.319	0.288	0.288	0.000	0.000	0.000	0.000
129	B	126	ALA	0	0.034	0.004	26.911	0.240	0.240	0.000	0.000	0.000	0.000
130	B	127	LYS	1	0.899	0.954	28.515	8.986	8.986	0.000	0.000	0.000	0.000
131	B	128	LEU	0	-0.029	-0.015	26.073	-0.299	-0.299	0.000	0.000	0.000	0.000
132	B	129	MET	0	-0.039	-0.017	29.413	0.359	0.359	0.000	0.000	0.000	0.000
133	B	130	VAL	0	0.042	0.015	28.060	-0.348	-0.348	0.000	0.000	0.000	0.000
134	B	131	VAL	0	0.007	0.015	31.166	0.351	0.351	0.000	0.000	0.000	0.000
135	B	132	ILE	0	0.032	0.009	32.162	-0.345	-0.345	0.000	0.000	0.000	0.000
136	B	133	PRO	0	-0.001	-0.006	33.204	0.331	0.331	0.000	0.000	0.000	0.000
137	B	134	ASP	-1	-0.763	-0.877	35.807	-8.438	-8.438	0.000	0.000	0.000	0.000
138	B	135	TYR	0	0.041	0.018	36.556	-0.191	-0.191	0.000	0.000	0.000	0.000
139	B	136	ASN	0	-0.100	-0.062	35.477	-0.068	-0.068	0.000	0.000	0.000	0.000
140	B	137	THR	0	0.009	-0.017	30.981	-0.322	-0.322	0.000	0.000	0.000	0.000
141	B	138	TYR	0	0.067	0.012	32.280	-0.286	-0.286	0.000	0.000	0.000	0.000
142	B	139	LYS	1	0.911	0.961	33.660	8.232	8.232	0.000	0.000	0.000	0.000
143	B	140	ASN	0	-0.030	0.002	27.819	-0.071	-0.071	0.000	0.000	0.000	0.000
144	B	141	THR	0	-0.031	-0.016	28.012	-0.315	-0.315	0.000	0.000	0.000	0.000
145	B	142	CYS	0	-0.071	-0.022	29.926	-0.218	-0.218	0.000	0.000	0.000	0.000
146	B	143	ASP	-1	-0.898	-0.940	32.192	-8.855	-8.855	0.000	0.000	0.000	0.000
147	B	144	GLY	0	0.012	0.011	33.813	-0.056	-0.056	0.000	0.000	0.000	0.000
148	B	145	THR	0	-0.078	-0.054	34.832	0.087	0.087	0.000	0.000	0.000	0.000
149	B	146	THR	0	-0.018	0.001	29.158	-0.145	-0.145	0.000	0.000	0.000	0.000
150	B	147	PHE	0	-0.018	-0.012	28.106	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	148	THR	0	-0.010	-0.014	24.395	-0.328	-0.328	0.000	0.000	0.000	0.000
152	B	149	TYR	0	0.019	0.001	24.273	0.004	0.004	0.000	0.000	0.000	0.000
153	B	150	ALA	0	0.009	0.011	20.029	-0.186	-0.186	0.000	0.000	0.000	0.000
154	B	151	SER	0	-0.033	-0.015	17.203	-0.410	-0.410	0.000	0.000	0.000	0.000
155	B	152	ALA	0	-0.011	0.008	19.295	-0.388	-0.388	0.000	0.000	0.000	0.000
156	B	153	LEU	0	0.040	0.017	21.718	0.324	0.324	0.000	0.000	0.000	0.000
157	B	154	TRP	0	-0.012	-0.027	22.892	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	155	GLU	-1	-0.794	-0.865	28.160	-9.296	-9.296	0.000	0.000	0.000	0.000
159	B	156	ILE	0	-0.039	-0.042	31.817	0.044	0.044	0.000	0.000	0.000	0.000
160	B	157	GLN	0	-0.096	-0.040	34.212	0.306	0.306	0.000	0.000	0.000	0.000
161	B	158	GLN	0	-0.013	-0.013	36.801	0.178	0.178	0.000	0.000	0.000	0.000
162	B	159	VAL	0	0.034	0.014	37.321	-0.272	-0.272	0.000	0.000	0.000	0.000
163	B	160	VAL	0	-0.037	0.008	39.483	0.243	0.243	0.000	0.000	0.000	0.000
164	B	161	ASP	-1	-0.751	-0.876	40.405	-7.203	-7.203	0.000	0.000	0.000	0.000
165	B	162	ALA	0	0.006	0.005	42.515	-0.034	-0.034	0.000	0.000	0.000	0.000
166	B	163	ASP	-1	-0.877	-0.897	43.423	-6.552	-6.552	0.000	0.000	0.000	0.000
167	B	164	SER	0	-0.058	-0.044	43.759	0.068	0.068	0.000	0.000	0.000	0.000
168	B	165	LYS	1	0.827	0.921	44.829	6.498	6.498	0.000	0.000	0.000	0.000
169	B	166	ILE	0	-0.073	-0.036	43.420	-0.143	-0.143	0.000	0.000	0.000	0.000
170	B	167	VAL	0	0.018	0.013	42.555	0.140	0.140	0.000	0.000	0.000	0.000
171	B	168	GLN	0	-0.010	-0.018	42.645	-0.264	-0.264	0.000	0.000	0.000	0.000
172	B	169	LEU	0	0.059	0.018	37.885	0.014	0.014	0.000	0.000	0.000	0.000
173	B	170	SER	0	-0.053	-0.028	41.797	0.011	0.011	0.000	0.000	0.000	0.000
174	B	171	GLU	-1	-0.875	-0.935	44.612	-6.652	-6.652	0.000	0.000	0.000	0.000
175	B	172	ILE	0	-0.027	0.011	39.343	0.027	0.027	0.000	0.000	0.000	0.000
176	B	173	SER	0	0.000	-0.022	41.265	-0.179	-0.179	0.000	0.000	0.000	0.000
177	B	174	MET	0	-0.026	-0.016	41.573	-0.024	-0.024	0.000	0.000	0.000	0.000
178	B	175	ASP	-1	-0.906	-0.934	43.597	-6.657	-6.657	0.000	0.000	0.000	0.000
179	B	176	ASN	0	0.006	0.002	46.510	0.252	0.252	0.000	0.000	0.000	0.000
180	B	177	SER	0	0.022	-0.007	42.738	-0.068	-0.068	0.000	0.000	0.000	0.000
181	B	178	PRO	0	-0.024	0.002	44.803	-0.098	-0.098	0.000	0.000	0.000	0.000
182	B	179	ASN	0	-0.050	-0.005	46.892	0.030	0.030	0.000	0.000	0.000	0.000
183	B	180	LEU	0	0.005	0.016	43.109	0.059	0.059	0.000	0.000	0.000	0.000
184	B	181	ALA	0	0.002	0.009	45.488	-0.013	-0.013	0.000	0.000	0.000	0.000
185	B	182	TRP	0	-0.011	0.015	37.624	-0.258	-0.258	0.000	0.000	0.000	0.000
186	B	183	PRO	0	-0.027	-0.024	37.564	0.108	0.108	0.000	0.000	0.000	0.000
187	B	184	LEU	0	0.020	0.018	36.875	0.119	0.119	0.000	0.000	0.000	0.000
188	B	185	ILE	0	-0.026	-0.028	35.092	-0.294	-0.294	0.000	0.000	0.000	0.000
189	B	186	VAL	0	0.035	0.025	32.453	0.217	0.217	0.000	0.000	0.000	0.000
190	B	187	THR	0	-0.046	-0.023	33.099	-0.293	-0.293	0.000	0.000	0.000	0.000
191	B	188	ALA	0	0.022	0.010	30.139	0.209	0.209	0.000	0.000	0.000	0.000
192	B	189	LEU	0	-0.031	-0.015	29.939	-0.165	-0.165	0.000	0.000	0.000	0.000
193	B	190	ARG	1	0.823	0.930	19.030	14.225	14.225	0.000	0.000	0.000	0.000
194	B	191	ALA	0	0.067	0.038	26.611	0.264	0.264	0.000	0.000	0.000	0.000
195	B	192	ASN	-1	-0.882	-0.949	21.946	-12.905	-12.905	0.000	0.000	0.000	0.000
196	A	101	HOH	0	-0.043	-0.008	22.825	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	102	HOH	0	0.011	-0.008	30.879	-0.086	-0.086	0.000	0.000	0.000	0.000
198	A	103	HOH	0	-0.040	-0.034	31.979	0.126	0.126	0.000	0.000	0.000	0.000
199	A	104	HOH	0	-0.050	-0.050	34.981	0.115	0.115	0.000	0.000	0.000	0.000
200	A	105	HOH	0	-0.042	-0.038	29.734	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	106	HOH	0	-0.048	-0.034	34.525	0.057	0.057	0.000	0.000	0.000	0.000
202	A	107	HOH	0	-0.003	-0.005	30.042	0.137	0.137	0.000	0.000	0.000	0.000
203	A	108	HOH	0	-0.020	-0.015	19.639	0.223	0.223	0.000	0.000	0.000	0.000
204	A	109	HOH	0	-0.010	-0.010	20.830	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	110	HOH	0	-0.022	-0.016	30.979	-0.024	-0.024	0.000	0.000	0.000	0.000
206	B	201	HOH	0	-0.015	-0.017	51.008	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	202	HOH	0	-0.051	-0.054	48.074	0.064	0.064	0.000	0.000	0.000	0.000
208	B	203	HOH	0	0.008	-0.005	28.569	-0.161	-0.161	0.000	0.000	0.000	0.000
209	B	204	HOH	0	-0.010	-0.015	48.911	0.065	0.065	0.000	0.000	0.000	0.000
210	B	205	HOH	0	-0.023	-0.045	25.595	-0.200	-0.200	0.000	0.000	0.000	0.000
211	B	206	HOH	0	-0.004	-0.008	29.485	0.176	0.176	0.000	0.000	0.000	0.000
212	B	207	HOH	0	-0.020	-0.013	29.763	-0.019	-0.019	0.000	0.000	0.000	0.000
213	B	208	HOH	0	0.026	0.018	12.715	-0.589	-0.589	0.000	0.000	0.000	0.000
214	B	209	HOH	0	0.012	0.009	49.978	0.034	0.034	0.000	0.000	0.000	0.000
215	B	210	HOH	0	-0.021	-0.019	16.828	-0.470	-0.470	0.000	0.000	0.000	0.000
216	B	211	HOH	0	-0.046	-0.039	50.910	0.030	0.030	0.000	0.000	0.000	0.000
217	B	212	HOH	0	-0.035	-0.026	50.665	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )