FMO DATABASE

FMODB ID: R12G8

Calculation Name: 7CDZ-A-Xray181

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CDZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1510900.388329
FMO2-HF: Nuclear repulsion	1449617.450481
FMO2-HF: Total energy	-61282.937849
FMO2-MP2: Total energy	-61460.130708

3D Structure

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:5:ASN )

Summations of interaction energy for fragment #1(A:5:ASN )

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.
-31.714	-28.215	19.03	-9.92	-12.611	-0.084

Interaction energy analysis for fragmet #1(A:5:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.889

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	7	ALA	0	-0.012	0.012	3.300	9.068	10.587	0.013	-0.546	-0.986	0.000
4	A	8	SER	0	-0.008	-0.031	4.911	0.788	0.834	-0.001	-0.002	-0.044	0.000
5	A	9	TRP	0	0.034	0.012	8.360	-1.603	-1.603	0.000	0.000	0.000	0.000
6	A	10	PHE	0	-0.001	0.020	9.801	1.252	1.252	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.022	-0.026	11.864	-1.675	-1.675	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.014	0.006	14.018	0.085	0.085	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.056	0.036	15.355	1.022	1.022	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.017	-0.020	18.664	-0.777	-0.777	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.010	0.040	20.640	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	16	HIS	0	0.105	0.049	23.401	0.287	0.287	0.000	0.000	0.000	0.000
13	A	17	GLY	0	-0.012	0.014	26.245	0.502	0.502	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.911	0.934	27.514	9.608	9.608	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.936	-0.953	28.965	-10.108	-10.108	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.716	-0.849	25.078	-13.106	-13.106	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.015	0.012	20.331	0.480	0.480	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.910	0.955	24.200	10.547	10.547	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.076	0.040	21.707	0.150	0.150	0.000	0.000	0.000	0.000
20	A	24	PRO	0	0.015	0.029	26.615	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.956	0.982	27.954	9.652	9.652	0.000	0.000	0.000	0.000
22	A	26	GLY	0	-0.007	0.007	27.159	0.484	0.484	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.022	0.022	26.214	-0.330	-0.330	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.078	0.022	22.942	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.074	-0.022	18.690	-0.831	-0.831	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.016	0.005	16.268	0.646	0.646	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.049	0.039	18.946	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	32	ASN	0	0.049	0.010	14.185	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.047	0.048	18.293	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.048	0.002	15.372	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.023	-0.002	16.641	-0.786	-0.786	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.020	0.009	18.497	1.031	1.031	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.061	0.023	21.482	-0.537	-0.537	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.746	-0.844	22.670	-12.904	-12.904	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.749	-0.860	17.604	-17.036	-17.036	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.054	0.010	18.389	-0.968	-0.968	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.045	0.005	18.796	0.762	0.762	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.012	0.004	16.510	-1.239	-1.239	0.000	0.000	0.000	0.000
39	A	43	TYR	0	-0.035	-0.028	11.581	0.852	0.852	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.002	-0.017	15.422	-1.566	-1.566	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.898	0.927	12.099	24.746	24.746	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.807	0.893	15.312	14.018	14.018	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.024	-0.013	13.455	-0.928	-0.928	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.020	0.009	15.333	0.344	0.344	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.860	0.917	14.930	16.070	16.070	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.908	0.949	17.958	13.857	13.857	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.012	0.013	20.000	-0.541	-0.541	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.947	0.968	22.494	11.846	11.846	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.010	0.005	25.583	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.013	0.009	28.425	0.007	0.007	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.816	-0.911	31.515	-9.302	-9.302	0.000	0.000	0.000	0.000
52	A	56	GLY	0	-0.019	0.002	29.966	0.127	0.127	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.929	0.957	29.337	9.163	9.163	0.000	0.000	0.000	0.000
54	A	58	MET	0	-0.051	-0.010	22.170	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.938	0.974	25.245	11.517	11.517	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.862	-0.922	22.949	-13.625	-13.625	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.050	-0.021	19.559	0.517	0.517	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.024	0.027	22.474	0.039	0.039	0.000	0.000	0.000	0.000
59	A	63	PRO	0	-0.010	0.036	19.620	-0.919	-0.919	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.857	0.929	14.029	19.010	19.010	0.000	0.000	0.000	0.000
61	A	65	TRP	0	0.008	-0.004	16.660	-0.615	-0.615	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.032	-0.027	11.478	0.396	0.396	0.000	0.000	0.000	0.000
63	A	67	PHE	0	0.069	0.048	13.791	0.009	0.009	0.000	0.000	0.000	0.000
64	A	68	TYR	0	-0.083	-0.024	7.770	-2.275	-2.275	0.000	0.000	0.000	0.000
65	A	69	TYR	0	0.052	0.022	11.944	1.426	1.426	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.009	0.009	13.355	-1.458	-1.458	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.061	0.053	13.879	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	72	THR	0	-0.026	0.009	9.142	-2.770	-2.770	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.032	0.014	7.666	1.949	1.949	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.049	-0.035	8.419	0.013	0.013	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.770	-0.859	9.743	-19.638	-19.638	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.005	0.031	9.920	1.836	1.836	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.046	0.022	12.011	1.310	1.310	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.079	-0.025	14.976	1.559	1.559	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.055	0.037	17.480	-0.579	-0.579	0.000	0.000	0.000	0.000
76	A	80	TYR	0	0.022	-0.016	20.134	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.031	0.013	21.483	0.724	0.724	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.034	0.006	20.790	0.580	0.580	0.000	0.000	0.000	0.000
79	A	83	ASN	0	0.006	-0.004	22.300	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.865	0.916	16.377	18.549	18.549	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.815	-0.889	21.645	-14.308	-14.308	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.008	0.017	19.314	-0.912	-0.912	0.000	0.000	0.000	0.000
83	A	87	ILE	0	-0.043	-0.002	15.861	-1.146	-1.146	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.037	0.012	19.347	1.043	1.043	0.000	0.000	0.000	0.000
85	A	89	TRP	0	-0.034	-0.022	17.484	-1.112	-1.112	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.052	-0.017	19.609	0.711	0.711	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.059	0.012	21.157	-0.739	-0.739	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.017	0.010	22.971	0.538	0.538	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.827	-0.895	25.118	-10.393	-10.393	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.069	0.031	27.715	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.036	0.019	22.581	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.013	0.001	22.945	0.400	0.400	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.010	-0.009	21.928	-1.590	-1.590	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.013	-0.031	20.363	0.162	0.162	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.008	0.012	15.127	-0.193	-0.193	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.779	0.897	14.218	17.015	17.015	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.852	-0.930	12.044	-26.176	-26.176	0.000	0.000	0.000	0.000
98	A	102	HIS	0	0.005	0.016	12.735	-1.683	-1.683	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.052	-0.015	11.765	0.392	0.392	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.028	0.009	9.136	-1.877	-1.877	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.069	-0.030	4.925	-3.866	-3.776	-0.001	-0.008	-0.081	0.000
102	A	106	ARG	1	0.856	0.931	5.376	30.975	31.170	-0.001	-0.011	-0.183	0.000
103	A	107	ASN	0	-0.027	-0.021	2.165	-18.674	-17.484	4.601	-2.144	-3.647	-0.010
104	A	108	PRO	0	0.001	-0.007	2.875	8.782	8.330	0.132	0.887	-0.567	-0.001
105	A	109	ALA	0	0.016	0.032	4.901	4.993	4.993	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.034	0.019	5.697	2.395	2.395	0.000	0.000	0.000	0.000
107	A	111	ASN	0	0.086	0.043	7.216	4.705	4.705	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.010	0.036	8.261	-2.458	-2.458	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.013	-0.016	10.566	-0.769	-0.769	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.020	0.008	11.518	1.578	1.578	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.028	0.007	14.578	-0.524	-0.524	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.002	0.005	16.259	0.361	0.361	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.012	0.009	18.209	1.345	1.345	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.019	-0.006	21.313	-0.377	-0.377	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.041	0.030	23.865	0.394	0.394	0.000	0.000	0.000	0.000
116	A	120	GLN	0	0.040	0.018	27.013	-0.222	-0.222	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.005	0.004	30.206	0.127	0.127	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.023	-0.004	25.832	0.030	0.030	0.000	0.000	0.000	0.000
119	A	123	THR	0	-0.002	0.006	29.087	0.222	0.222	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.004	0.002	25.244	-0.352	-0.352	0.000	0.000	0.000	0.000
121	A	125	PRO	0	-0.005	0.008	26.259	0.430	0.430	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.983	0.997	28.876	10.078	10.078	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.011	-0.012	28.584	-0.240	-0.240	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.001	-0.007	22.011	-0.408	-0.408	0.000	0.000	0.000	0.000
125	A	129	TYR	0	-0.020	0.014	23.723	-0.326	-0.326	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.016	-0.014	20.267	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	131	GLU	-2	-1.645	-1.703	18.051	-28.892	-28.892	0.000	0.000	0.000	0.000
128	A	201	HOH	0	0.017	-0.017	20.299	-0.264	-0.264	0.000	0.000	0.000	0.000
129	A	202	HOH	0	0.009	-0.015	2.336	-13.146	-12.038	2.011	-1.556	-1.564	-0.024
130	A	203	HOH	0	-0.063	-0.047	32.716	0.040	0.040	0.000	0.000	0.000	0.000
131	A	204	HOH	0	0.018	-0.011	2.060	-22.422	-20.918	3.697	-2.956	-2.245	-0.048
132	A	205	HOH	0	-0.055	-0.054	26.449	0.135	0.135	0.000	0.000	0.000	0.000
133	A	206	HOH	0	-0.008	-0.012	29.552	0.155	0.155	0.000	0.000	0.000	0.000
134	A	207	HOH	0	0.032	0.028	6.609	1.843	1.843	0.000	0.000	0.000	0.000
135	A	208	HOH	0	-0.018	-0.024	26.203	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	209	HOH	0	0.008	-0.003	20.328	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	210	HOH	0	-0.019	-0.008	10.733	0.050	0.050	0.000	0.000	0.000	0.000
138	A	211	HOH	0	-0.012	-0.017	25.612	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	212	HOH	0	0.014	-0.002	20.091	-0.116	-0.116	0.000	0.000	0.000	0.000
140	A	213	HOH	0	-0.030	-0.025	28.377	0.093	0.093	0.000	0.000	0.000	0.000
141	A	214	HOH	0	-0.026	-0.020	25.369	0.044	0.044	0.000	0.000	0.000	0.000
142	A	215	HOH	0	-0.006	-0.008	19.054	0.326	0.326	0.000	0.000	0.000	0.000
143	A	216	HOH	0	-0.009	0.016	18.136	-0.387	-0.387	0.000	0.000	0.000	0.000
144	A	217	HOH	0	-0.012	-0.017	19.830	0.133	0.133	0.000	0.000	0.000	0.000
145	A	218	HOH	0	0.032	0.018	26.806	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	219	HOH	0	-0.039	-0.031	21.532	0.244	0.244	0.000	0.000	0.000	0.000
147	A	220	HOH	0	-0.024	-0.028	23.784	-0.193	-0.193	0.000	0.000	0.000	0.000
148	A	221	HOH	0	-0.003	-0.013	24.075	-0.166	-0.166	0.000	0.000	0.000	0.000
149	A	222	HOH	0	0.010	-0.003	28.595	0.219	0.219	0.000	0.000	0.000	0.000
150	A	223	HOH	0	0.000	-0.013	9.695	0.490	0.490	0.000	0.000	0.000	0.000
151	A	224	HOH	0	-0.009	-0.005	28.461	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	225	HOH	0	0.012	-0.011	21.025	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	226	HOH	0	-0.010	-0.002	30.784	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	227	HOH	0	-0.006	-0.005	24.983	0.042	0.042	0.000	0.000	0.000	0.000
155	A	228	HOH	0	-0.012	-0.014	17.998	-0.464	-0.464	0.000	0.000	0.000	0.000
156	A	229	HOH	0	-0.002	-0.009	20.712	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	230	HOH	0	0.016	0.011	16.326	0.500	0.500	0.000	0.000	0.000	0.000
158	A	231	HOH	0	-0.017	-0.003	25.568	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	232	HOH	0	-0.022	-0.027	17.152	0.315	0.315	0.000	0.000	0.000	0.000
160	A	233	HOH	0	-0.003	-0.014	12.805	-0.461	-0.461	0.000	0.000	0.000	0.000
161	A	234	HOH	0	-0.044	-0.037	24.526	0.128	0.128	0.000	0.000	0.000	0.000
162	A	235	HOH	0	-0.010	-0.005	24.849	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	236	HOH	0	0.033	0.025	18.230	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	237	HOH	0	-0.016	-0.007	9.917	0.961	0.961	0.000	0.000	0.000	0.000
165	A	238	HOH	0	-0.017	-0.019	24.629	0.021	0.021	0.000	0.000	0.000	0.000
166	A	239	HOH	0	0.023	0.011	8.947	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	240	HOH	0	0.018	0.011	19.354	-0.317	-0.317	0.000	0.000	0.000	0.000
168	A	241	HOH	0	-0.013	-0.008	24.044	0.006	0.006	0.000	0.000	0.000	0.000
169	A	242	HOH	0	0.002	0.003	22.247	0.328	0.328	0.000	0.000	0.000	0.000
170	A	243	HOH	0	-0.021	-0.013	29.491	-0.187	-0.187	0.000	0.000	0.000	0.000
171	A	244	HOH	0	-0.020	-0.017	23.288	-0.311	-0.311	0.000	0.000	0.000	0.000
172	A	245	HOH	0	-0.020	-0.011	4.686	-5.209	-5.185	-0.001	-0.006	-0.017	0.000
173	A	246	HOH	0	0.031	0.019	19.172	-0.236	-0.236	0.000	0.000	0.000	0.000
174	A	247	HOH	0	-0.010	-0.009	14.547	0.217	0.217	0.000	0.000	0.000	0.000
175	A	248	HOH	0	-0.042	-0.030	15.569	0.272	0.272	0.000	0.000	0.000	0.000
176	A	249	HOH	0	-0.030	-0.016	11.365	0.813	0.813	0.000	0.000	0.000	0.000
177	A	250	HOH	0	0.002	-0.007	28.209	0.063	0.063	0.000	0.000	0.000	0.000
178	A	251	HOH	0	0.043	0.025	27.073	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	252	HOH	0	0.004	0.000	23.314	0.109	0.109	0.000	0.000	0.000	0.000
180	A	253	HOH	0	-0.005	-0.014	27.413	0.120	0.120	0.000	0.000	0.000	0.000
181	A	254	HOH	0	0.019	0.003	27.907	0.062	0.062	0.000	0.000	0.000	0.000
182	A	255	HOH	0	0.018	0.008	21.862	0.246	0.246	0.000	0.000	0.000	0.000
183	A	256	HOH	0	0.010	-0.009	20.616	-0.376	-0.376	0.000	0.000	0.000	0.000
184	A	257	HOH	0	-0.042	-0.030	9.333	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	258	HOH	0	-0.001	-0.005	16.453	0.408	0.408	0.000	0.000	0.000	0.000
186	A	259	HOH	0	-0.001	-0.012	9.911	-1.306	-1.306	0.000	0.000	0.000	0.000
187	A	260	HOH	0	-0.025	-0.025	14.269	0.559	0.559	0.000	0.000	0.000	0.000
188	A	261	HOH	0	0.019	0.002	24.906	-0.191	-0.191	0.000	0.000	0.000	0.000
189	A	262	HOH	0	0.034	0.026	13.639	0.144	0.144	0.000	0.000	0.000	0.000
190	A	263	HOH	0	-0.015	-0.023	10.143	-0.451	-0.451	0.000	0.000	0.000	0.000
191	A	264	HOH	0	-0.013	-0.012	26.482	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	265	HOH	0	-0.010	-0.003	15.447	0.293	0.293	0.000	0.000	0.000	0.000
193	A	266	HOH	0	0.000	-0.013	12.636	0.118	0.118	0.000	0.000	0.000	0.000
194	A	267	HOH	0	-0.037	-0.025	26.066	0.030	0.030	0.000	0.000	0.000	0.000
195	A	268	HOH	0	-0.012	-0.012	18.306	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	269	HOH	0	-0.053	-0.040	19.262	0.191	0.191	0.000	0.000	0.000	0.000
197	A	270	HOH	0	-0.025	-0.011	17.466	-0.139	-0.139	0.000	0.000	0.000	0.000
198	A	271	HOH	0	0.031	0.017	24.129	0.020	0.020	0.000	0.000	0.000	0.000
199	A	272	HOH	0	-0.014	-0.011	31.390	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	273	HOH	0	-0.004	-0.020	25.075	0.031	0.031	0.000	0.000	0.000	0.000
201	A	274	HOH	0	-0.008	-0.002	30.751	0.034	0.034	0.000	0.000	0.000	0.000
202	A	275	HOH	0	-0.033	-0.024	9.020	-0.221	-0.221	0.000	0.000	0.000	0.000
203	A	276	HOH	0	0.053	0.033	4.772	-1.732	-1.705	-0.001	-0.002	-0.025	0.000
204	A	277	HOH	0	-0.010	0.000	19.103	0.247	0.247	0.000	0.000	0.000	0.000
205	A	278	HOH	0	0.000	-0.001	10.552	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	279	HOH	0	-0.012	-0.008	24.193	0.093	0.093	0.000	0.000	0.000	0.000
207	A	280	HOH	0	-0.018	-0.017	14.653	-0.152	-0.152	0.000	0.000	0.000	0.000
208	A	281	HOH	0	-0.001	0.001	21.361	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	282	HOH	0	0.006	0.000	5.816	-1.053	-1.053	0.000	0.000	0.000	0.000
210	A	283	HOH	0	0.029	0.010	24.514	-0.153	-0.153	0.000	0.000	0.000	0.000
211	A	284	HOH	0	-0.026	-0.010	21.586	0.265	0.265	0.000	0.000	0.000	0.000
212	A	285	HOH	0	0.009	0.009	7.973	-0.467	-0.467	0.000	0.000	0.000	0.000
213	A	286	HOH	0	0.015	0.017	24.972	0.094	0.094	0.000	0.000	0.000	0.000
214	A	287	HOH	0	-0.028	-0.019	14.955	-0.516	-0.516	0.000	0.000	0.000	0.000
215	A	288	HOH	0	-0.027	-0.025	17.291	-0.432	-0.432	0.000	0.000	0.000	0.000
216	A	289	HOH	0	-0.010	-0.007	6.993	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	290	HOH	0	0.037	0.021	8.926	-0.243	-0.243	0.000	0.000	0.000	0.000
218	A	291	HOH	0	0.018	0.000	20.765	0.078	0.078	0.000	0.000	0.000	0.000
219	A	292	HOH	0	0.014	-0.004	14.166	-0.499	-0.499	0.000	0.000	0.000	0.000
220	A	293	HOH	0	0.006	-0.006	21.363	0.259	0.259	0.000	0.000	0.000	0.000
221	A	294	HOH	0	0.020	0.005	26.445	-0.175	-0.175	0.000	0.000	0.000	0.000
222	A	295	HOH	0	-0.008	0.001	17.378	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	296	HOH	0	0.021	0.012	23.070	0.129	0.129	0.000	0.000	0.000	0.000
224	A	297	HOH	0	0.026	0.017	11.699	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	298	HOH	0	0.013	-0.002	14.750	-0.596	-0.596	0.000	0.000	0.000	0.000
226	A	299	HOH	0	-0.032	-0.019	12.548	-0.096	-0.096	0.000	0.000	0.000	0.000
227	A	300	HOH	0	0.000	-0.015	25.384	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	301	HOH	0	-0.033	-0.022	27.829	0.142	0.142	0.000	0.000	0.000	0.000
229	A	302	HOH	0	-0.008	0.002	14.216	-0.335	-0.335	0.000	0.000	0.000	0.000
230	A	303	HOH	0	-0.017	-0.012	26.327	0.101	0.101	0.000	0.000	0.000	0.000
231	A	304	HOH	0	-0.014	-0.007	23.484	-0.306	-0.306	0.000	0.000	0.000	0.000
232	A	305	HOH	0	-0.008	-0.001	21.513	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	306	HOH	0	-0.025	-0.023	10.890	0.673	0.673	0.000	0.000	0.000	0.000
234	A	307	HOH	0	-0.002	-0.004	2.272	-17.830	-16.831	2.081	-1.535	-1.545	-0.021
235	A	308	HOH	0	0.006	0.007	30.133	0.067	0.067	0.000	0.000	0.000	0.000
236	A	309	HOH	0	0.022	-0.001	6.952	-1.936	-1.936	0.000	0.000	0.000	0.000
237	A	310	HOH	0	0.004	-0.012	17.206	0.114	0.114	0.000	0.000	0.000	0.000
238	A	311	HOH	0	-0.018	-0.019	32.882	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	312	HOH	0	0.052	0.030	6.027	-0.412	-0.412	0.000	0.000	0.000	0.000
240	A	313	HOH	0	-0.011	-0.016	17.563	0.291	0.291	0.000	0.000	0.000	0.000
241	A	314	HOH	0	0.003	0.000	24.078	0.131	0.131	0.000	0.000	0.000	0.000
242	A	315	HOH	0	-0.012	0.003	10.150	-1.686	-1.686	0.000	0.000	0.000	0.000
243	A	316	HOH	0	0.004	0.001	25.534	0.040	0.040	0.000	0.000	0.000	0.000
244	A	317	HOH	0	0.011	0.004	24.487	-0.216	-0.216	0.000	0.000	0.000	0.000
245	A	318	HOH	0	-0.031	-0.029	11.752	-0.340	-0.340	0.000	0.000	0.000	0.000
246	A	319	HOH	0	-0.004	-0.006	18.590	0.248	0.248	0.000	0.000	0.000	0.000
247	A	320	HOH	0	0.018	0.004	11.563	0.489	0.489	0.000	0.000	0.000	0.000
248	A	321	HOH	0	-0.004	-0.003	23.700	-0.284	-0.284	0.000	0.000	0.000	0.000
249	A	322	HOH	0	-0.033	-0.020	25.514	-0.131	-0.131	0.000	0.000	0.000	0.000
250	A	323	HOH	0	0.003	0.001	1.871	-8.363	-11.114	6.500	-2.041	-1.707	0.020
251	A	324	HOH	0	-0.019	-0.021	24.095	0.171	0.171	0.000	0.000	0.000	0.000
252	A	325	HOH	0	-0.002	-0.005	21.867	0.045	0.045	0.000	0.000	0.000	0.000
253	A	326	HOH	0	-0.014	-0.012	19.230	0.066	0.066	0.000	0.000	0.000	0.000
254	A	327	HOH	0	-0.011	-0.007	29.820	0.016	0.016	0.000	0.000	0.000	0.000
255	A	328	HOH	0	-0.054	-0.038	25.587	0.062	0.062	0.000	0.000	0.000	0.000
256	A	329	HOH	0	0.051	0.031	16.325	-0.326	-0.326	0.000	0.000	0.000	0.000
257	A	330	HOH	0	0.000	-0.005	26.967	-0.174	-0.174	0.000	0.000	0.000	0.000
258	A	331	HOH	0	-0.032	-0.023	8.199	0.332	0.332	0.000	0.000	0.000	0.000
259	A	332	HOH	0	-0.016	-0.014	24.878	0.169	0.169	0.000	0.000	0.000	0.000
260	A	333	HOH	0	0.007	-0.001	24.460	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	334	HOH	0	-0.032	-0.029	21.517	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	335	HOH	0	-0.014	-0.007	19.455	0.108	0.108	0.000	0.000	0.000	0.000
263	A	336	HOH	0	-0.022	-0.019	17.187	-0.351	-0.351	0.000	0.000	0.000	0.000
264	A	337	HOH	0	-0.021	-0.021	21.916	0.093	0.093	0.000	0.000	0.000	0.000
265	A	338	HOH	0	-0.020	-0.017	24.163	0.007	0.007	0.000	0.000	0.000	0.000
266	A	339	HOH	0	-0.009	-0.004	12.736	-0.270	-0.270	0.000	0.000	0.000	0.000
267	A	340	HOH	0	0.017	0.009	19.703	-0.238	-0.238	0.000	0.000	0.000	0.000
268	A	341	HOH	0	-0.011	-0.008	21.042	-0.120	-0.120	0.000	0.000	0.000	0.000
269	A	342	HOH	0	-0.014	-0.014	30.783	0.020	0.020	0.000	0.000	0.000	0.000
270	A	343	HOH	0	-0.001	-0.008	31.021	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	344	HOH	0	-0.009	-0.001	7.068	-1.075	-1.075	0.000	0.000	0.000	0.000
272	A	345	HOH	0	0.008	0.017	23.299	0.184	0.184	0.000	0.000	0.000	0.000
273	A	346	HOH	0	-0.019	-0.024	24.092	0.202	0.202	0.000	0.000	0.000	0.000
274	A	347	HOH	0	0.012	0.000	8.793	-1.316	-1.316	0.000	0.000	0.000	0.000
275	A	348	HOH	0	-0.012	-0.020	22.670	-0.305	-0.305	0.000	0.000	0.000	0.000
276	A	349	HOH	0	0.009	0.002	15.104	-0.460	-0.460	0.000	0.000	0.000	0.000
277	A	350	HOH	0	-0.053	-0.032	22.660	0.085	0.085	0.000	0.000	0.000	0.000
278	A	351	HOH	0	0.010	0.004	28.344	-0.055	-0.055	0.000	0.000	0.000	0.000
279	A	352	HOH	0	0.004	-0.005	30.460	0.004	0.004	0.000	0.000	0.000	0.000
280	A	353	HOH	0	-0.032	-0.030	26.928	0.183	0.183	0.000	0.000	0.000	0.000
281	A	354	HOH	0	-0.009	-0.003	24.247	-0.118	-0.118	0.000	0.000	0.000	0.000
282	A	355	HOH	0	0.028	0.012	25.201	-0.158	-0.158	0.000	0.000	0.000	0.000
283	A	356	HOH	0	-0.012	-0.012	8.035	-1.904	-1.904	0.000	0.000	0.000	0.000
284	A	357	HOH	0	0.037	0.019	24.284	0.042	0.042	0.000	0.000	0.000	0.000
285	A	358	HOH	0	-0.003	0.000	29.695	0.187	0.187	0.000	0.000	0.000	0.000
286	A	359	HOH	0	0.004	-0.002	18.994	-0.042	-0.042	0.000	0.000	0.000	0.000
287	A	360	HOH	0	-0.037	-0.028	23.936	0.091	0.091	0.000	0.000	0.000	0.000
288	A	361	HOH	0	-0.033	-0.023	9.275	-0.473	-0.473	0.000	0.000	0.000	0.000
289	A	362	HOH	0	0.037	0.028	28.161	-0.119	-0.119	0.000	0.000	0.000	0.000
290	A	363	HOH	0	0.027	0.022	26.032	0.023	0.023	0.000	0.000	0.000	0.000
291	A	364	HOH	0	0.001	-0.001	11.647	-0.612	-0.612	0.000	0.000	0.000	0.000
292	A	365	HOH	0	-0.016	-0.004	11.946	-0.471	-0.471	0.000	0.000	0.000	0.000
293	A	366	HOH	0	0.007	0.006	25.276	0.134	0.134	0.000	0.000	0.000	0.000
294	A	367	HOH	0	-0.002	0.003	17.925	0.218	0.218	0.000	0.000	0.000	0.000
295	A	368	HOH	0	-0.027	-0.019	19.820	-0.073	-0.073	0.000	0.000	0.000	0.000
296	A	369	HOH	0	0.004	0.005	27.396	0.122	0.122	0.000	0.000	0.000	0.000
297	A	370	HOH	0	-0.037	-0.029	22.809	0.147	0.147	0.000	0.000	0.000	0.000
298	A	371	HOH	0	0.003	-0.008	10.033	-1.155	-1.155	0.000	0.000	0.000	0.000
299	A	372	HOH	0	0.026	0.022	28.511	-0.145	-0.145	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN )