FMO DATABASE

FMODB ID: Z28JN

Calculation Name: 7CJD-C-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7CJD

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4467915.865946
FMO2-HF: Nuclear repulsion	4342028.722409
FMO2-HF: Total energy	-125887.143537
FMO2-MP2: Total energy	-126246.559526

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(C:3:ARG )

Summations of interaction energy for fragment #1(C:3:ARG )

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.
-83.416	-79.671	0.257	-1.6	-2.401	-0.006

Interaction energy analysis for fragmet #1(C:3:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.952

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	C	5	ILE	0	-0.059	-0.009	3.478	2.326	4.337	-0.012	-1.003	-0.996	-0.001
4	C	6	LYS	1	0.886	0.934	5.968	20.803	20.803	0.000	0.000	0.000	0.000
5	C	7	VAL	0	-0.033	-0.021	9.536	0.801	0.801	0.000	0.000	0.000	0.000
6	C	8	PHE	0	0.018	0.014	12.274	-0.152	-0.152	0.000	0.000	0.000	0.000
7	C	9	THR	0	-0.015	-0.003	15.917	-0.334	-0.334	0.000	0.000	0.000	0.000
8	C	10	THR	0	-0.008	0.010	18.342	0.413	0.413	0.000	0.000	0.000	0.000
9	C	11	VAL	0	0.047	0.017	22.100	-0.164	-0.164	0.000	0.000	0.000	0.000
10	C	12	ASP	-1	-0.746	-0.867	25.347	-10.944	-10.944	0.000	0.000	0.000	0.000
11	C	13	ASN	0	-0.097	-0.054	23.929	-0.100	-0.100	0.000	0.000	0.000	0.000
12	C	14	ILE	0	-0.018	-0.015	25.435	0.094	0.094	0.000	0.000	0.000	0.000
13	C	15	ASN	0	-0.061	-0.032	24.836	-0.030	-0.030	0.000	0.000	0.000	0.000
14	C	16	LEU	0	-0.103	-0.041	19.975	-0.430	-0.430	0.000	0.000	0.000	0.000
15	C	17	HIS	0	0.046	0.012	19.415	-0.803	-0.803	0.000	0.000	0.000	0.000
16	C	18	THR	0	-0.064	-0.031	14.707	-0.414	-0.414	0.000	0.000	0.000	0.000
17	C	19	GLN	0	0.002	-0.002	12.744	-1.529	-1.529	0.000	0.000	0.000	0.000
18	C	20	VAL	0	-0.018	-0.009	7.458	-0.320	-0.320	0.000	0.000	0.000	0.000
19	C	21	VAL	0	-0.021	-0.003	8.233	-0.989	-0.989	0.000	0.000	0.000	0.000
20	C	22	ASP	-1	-0.764	-0.876	3.816	-65.028	-64.636	0.001	-0.143	-0.250	-0.001
21	C	23	MET	0	-0.069	-0.025	3.157	-9.528	-8.362	0.269	-0.447	-0.988	-0.004
22	C	24	SER	0	-0.091	-0.066	4.358	4.573	4.749	-0.001	-0.007	-0.167	0.000
23	C	25	MET	0	0.000	0.009	6.316	4.600	4.600	0.000	0.000	0.000	0.000
24	C	26	THR	0	-0.019	-0.028	8.952	-0.054	-0.054	0.000	0.000	0.000	0.000
25	C	27	TYR	0	0.039	0.002	11.402	-1.089	-1.089	0.000	0.000	0.000	0.000
26	C	28	GLY	0	0.010	0.010	13.705	0.388	0.388	0.000	0.000	0.000	0.000
27	C	29	GLN	0	-0.066	-0.032	11.578	-1.009	-1.009	0.000	0.000	0.000	0.000
28	C	30	GLN	0	-0.004	-0.002	9.333	-2.432	-2.432	0.000	0.000	0.000	0.000
29	C	31	PHE	0	0.007	-0.011	12.868	0.187	0.187	0.000	0.000	0.000	0.000
30	C	32	GLY	0	0.064	0.056	16.442	1.159	1.159	0.000	0.000	0.000	0.000
31	C	33	PRO	0	-0.013	-0.029	18.668	-0.672	-0.672	0.000	0.000	0.000	0.000
32	C	34	THR	0	-0.014	0.000	16.299	-0.224	-0.224	0.000	0.000	0.000	0.000
33	C	35	TYR	0	-0.029	-0.038	19.494	0.095	0.095	0.000	0.000	0.000	0.000
34	C	36	LEU	0	-0.017	-0.008	16.679	-0.428	-0.428	0.000	0.000	0.000	0.000
35	C	37	ASP	-1	-0.871	-0.938	19.618	-12.777	-12.777	0.000	0.000	0.000	0.000
36	C	38	GLY	0	-0.026	-0.011	22.790	0.430	0.430	0.000	0.000	0.000	0.000
37	C	39	ALA	0	-0.065	-0.024	21.300	0.261	0.261	0.000	0.000	0.000	0.000
38	C	40	ASP	-1	-0.827	-0.879	21.420	-14.416	-14.416	0.000	0.000	0.000	0.000
39	C	41	VAL	0	-0.031	-0.031	16.475	-0.098	-0.098	0.000	0.000	0.000	0.000
40	C	42	THR	0	0.046	0.009	16.387	-1.362	-1.362	0.000	0.000	0.000	0.000
41	C	43	LYS	1	0.907	0.948	16.510	12.965	12.965	0.000	0.000	0.000	0.000
42	C	44	ILE	0	-0.033	-0.011	13.323	-0.292	-0.292	0.000	0.000	0.000	0.000
43	C	45	LYS	1	0.902	0.945	8.977	28.299	28.299	0.000	0.000	0.000	0.000
44	C	46	PRO	0	0.011	0.009	7.373	1.365	1.365	0.000	0.000	0.000	0.000
45	C	47	HIS	0	0.019	0.026	8.318	-2.258	-2.258	0.000	0.000	0.000	0.000
46	C	48	ASN	0	0.024	-0.007	5.429	1.587	1.587	0.000	0.000	0.000	0.000
47	C	49	SER	0	0.027	0.011	8.348	1.049	1.049	0.000	0.000	0.000	0.000
48	C	50	HIS	0	0.056	0.040	10.613	-0.100	-0.100	0.000	0.000	0.000	0.000
49	C	51	GLU	-1	-0.791	-0.880	8.005	-23.607	-23.607	0.000	0.000	0.000	0.000
50	C	52	GLY	0	-0.041	-0.013	10.432	1.139	1.139	0.000	0.000	0.000	0.000
51	C	53	LYS	1	0.850	0.917	13.526	16.672	16.672	0.000	0.000	0.000	0.000
52	C	54	THR	0	0.044	0.019	15.201	-0.572	-0.572	0.000	0.000	0.000	0.000
53	C	55	PHE	0	-0.056	-0.035	13.863	0.188	0.188	0.000	0.000	0.000	0.000
54	C	56	TYR	0	0.032	0.019	18.382	0.133	0.133	0.000	0.000	0.000	0.000
55	C	57	VAL	0	0.003	-0.008	18.616	-0.486	-0.486	0.000	0.000	0.000	0.000
56	C	58	LEU	0	-0.002	0.001	21.671	0.718	0.718	0.000	0.000	0.000	0.000
57	C	59	PRO	0	0.031	0.008	22.930	-0.545	-0.545	0.000	0.000	0.000	0.000
58	C	60	ASN	0	-0.028	-0.009	19.060	0.880	0.880	0.000	0.000	0.000	0.000
59	C	61	ASP	-1	-0.818	-0.906	21.125	-13.738	-13.738	0.000	0.000	0.000	0.000
60	C	62	ASP	-1	-0.822	-0.929	23.077	-11.172	-11.172	0.000	0.000	0.000	0.000
61	C	63	THR	0	-0.030	-0.021	24.092	0.430	0.430	0.000	0.000	0.000	0.000
62	C	64	LEU	0	-0.018	0.013	21.272	0.284	0.284	0.000	0.000	0.000	0.000
63	C	65	ARG	1	0.820	0.884	25.076	12.225	12.225	0.000	0.000	0.000	0.000
64	C	66	VAL	0	-0.023	0.006	28.768	0.363	0.363	0.000	0.000	0.000	0.000
65	C	67	GLU	-1	-0.738	-0.855	25.939	-11.931	-11.931	0.000	0.000	0.000	0.000
66	C	68	ALA	0	-0.018	-0.014	28.805	0.258	0.258	0.000	0.000	0.000	0.000
67	C	69	PHE	0	-0.033	-0.009	30.559	0.352	0.352	0.000	0.000	0.000	0.000
68	C	70	GLU	-1	-0.919	-0.962	33.065	-9.168	-9.168	0.000	0.000	0.000	0.000
69	C	71	TYR	0	-0.013	-0.016	31.045	0.176	0.176	0.000	0.000	0.000	0.000
70	C	72	TYR	0	-0.056	-0.056	28.427	0.334	0.334	0.000	0.000	0.000	0.000
71	C	73	HIS	0	-0.031	0.005	34.960	0.462	0.462	0.000	0.000	0.000	0.000
72	C	74	THR	0	0.018	-0.005	34.511	0.238	0.238	0.000	0.000	0.000	0.000
73	C	75	THR	0	0.037	0.006	33.580	-0.149	-0.149	0.000	0.000	0.000	0.000
74	C	76	ASP	-1	-0.809	-0.846	33.059	-9.508	-9.508	0.000	0.000	0.000	0.000
75	C	77	PRO	0	0.080	0.031	28.986	-0.236	-0.236	0.000	0.000	0.000	0.000
76	C	78	SER	0	-0.084	-0.047	29.294	-0.286	-0.286	0.000	0.000	0.000	0.000
77	C	79	PHE	0	0.012	0.005	31.004	0.166	0.166	0.000	0.000	0.000	0.000
78	C	80	LEU	0	0.040	0.015	25.308	0.092	0.092	0.000	0.000	0.000	0.000
79	C	81	GLY	0	0.059	0.027	27.924	-0.093	-0.093	0.000	0.000	0.000	0.000
80	C	82	ARG	1	0.820	0.922	28.745	9.085	9.085	0.000	0.000	0.000	0.000
81	C	83	TYR	0	0.042	0.025	29.386	0.318	0.318	0.000	0.000	0.000	0.000
82	C	84	MET	0	0.003	0.009	25.424	0.229	0.229	0.000	0.000	0.000	0.000
83	C	85	SER	0	-0.048	-0.043	29.438	-0.015	-0.015	0.000	0.000	0.000	0.000
84	C	86	ALA	0	-0.007	-0.002	31.021	0.154	0.154	0.000	0.000	0.000	0.000
85	C	87	LEU	0	0.034	0.021	29.112	0.167	0.167	0.000	0.000	0.000	0.000
86	C	88	ASN	0	-0.046	-0.024	29.247	0.017	0.017	0.000	0.000	0.000	0.000
87	C	89	HIS	0	0.054	-0.006	31.188	0.163	0.163	0.000	0.000	0.000	0.000
88	C	90	THR	0	0.070	0.044	34.908	0.086	0.086	0.000	0.000	0.000	0.000
89	C	91	LYS	1	0.896	0.964	28.493	10.361	10.361	0.000	0.000	0.000	0.000
90	C	92	LYS	1	0.816	0.931	33.807	8.775	8.775	0.000	0.000	0.000	0.000
91	C	93	TRP	0	-0.066	-0.037	35.923	0.237	0.237	0.000	0.000	0.000	0.000
92	C	94	LYS	1	0.936	0.955	38.733	7.482	7.482	0.000	0.000	0.000	0.000
93	C	95	TYR	0	0.021	-0.015	37.933	0.160	0.160	0.000	0.000	0.000	0.000
94	C	96	PRO	0	-0.014	0.010	42.939	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	97	GLN	0	0.079	0.036	45.549	-0.093	-0.093	0.000	0.000	0.000	0.000
96	C	98	VAL	0	-0.012	-0.021	48.307	0.087	0.087	0.000	0.000	0.000	0.000
97	C	99	ASN	0	-0.012	-0.004	51.684	0.010	0.010	0.000	0.000	0.000	0.000
98	C	100	GLY	0	0.028	0.009	52.014	0.049	0.049	0.000	0.000	0.000	0.000
99	C	101	LEU	0	-0.038	-0.004	49.702	-0.069	-0.069	0.000	0.000	0.000	0.000
100	C	102	THR	0	0.024	0.018	43.248	0.046	0.046	0.000	0.000	0.000	0.000
101	C	103	SER	0	0.011	-0.009	46.693	0.004	0.004	0.000	0.000	0.000	0.000
102	C	104	ILE	0	-0.013	-0.011	42.601	-0.180	-0.180	0.000	0.000	0.000	0.000
103	C	105	LYS	1	0.912	0.963	44.723	6.748	6.748	0.000	0.000	0.000	0.000
104	C	106	TRP	0	0.004	0.008	44.959	-0.178	-0.178	0.000	0.000	0.000	0.000
105	C	107	ALA	0	0.001	-0.012	41.890	-0.048	-0.048	0.000	0.000	0.000	0.000
106	C	108	ASP	-1	-0.884	-0.926	39.824	-7.777	-7.777	0.000	0.000	0.000	0.000
107	C	109	ASN	0	-0.027	-0.030	43.063	0.053	0.053	0.000	0.000	0.000	0.000
108	C	110	ASN	0	0.067	0.040	42.903	0.155	0.155	0.000	0.000	0.000	0.000
109	C	111	SER	0	0.021	0.022	45.505	0.012	0.012	0.000	0.000	0.000	0.000
110	C	112	TYR	0	0.055	0.039	43.833	0.054	0.054	0.000	0.000	0.000	0.000
111	C	113	LEU	0	0.022	0.007	41.936	0.002	0.002	0.000	0.000	0.000	0.000
112	C	114	ALA	0	-0.010	-0.004	45.997	0.002	0.002	0.000	0.000	0.000	0.000
113	C	115	THR	0	0.011	0.000	47.496	0.102	0.102	0.000	0.000	0.000	0.000
114	C	116	ALA	0	0.014	0.022	47.018	0.072	0.072	0.000	0.000	0.000	0.000
115	C	117	LEU	0	0.008	-0.008	43.422	0.014	0.014	0.000	0.000	0.000	0.000
116	C	118	LEU	0	-0.028	-0.011	46.892	0.026	0.026	0.000	0.000	0.000	0.000
117	C	119	THR	0	0.006	-0.008	50.038	0.139	0.139	0.000	0.000	0.000	0.000
118	C	120	LEU	0	0.004	0.003	45.670	0.058	0.058	0.000	0.000	0.000	0.000
119	C	121	GLN	0	-0.087	-0.034	47.242	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	122	GLN	0	0.012	0.031	49.670	0.061	0.061	0.000	0.000	0.000	0.000
121	C	123	ILE	0	-0.023	-0.004	51.383	0.128	0.128	0.000	0.000	0.000	0.000
122	C	124	GLU	-1	-0.875	-0.929	51.442	-5.977	-5.977	0.000	0.000	0.000	0.000
123	C	125	LEU	0	-0.030	-0.016	46.811	0.061	0.061	0.000	0.000	0.000	0.000
124	C	126	LYS	1	0.901	0.952	45.988	6.203	6.203	0.000	0.000	0.000	0.000
125	C	127	PHE	0	0.014	-0.006	42.146	0.090	0.090	0.000	0.000	0.000	0.000
126	C	128	ASN	0	0.027	0.024	42.587	0.019	0.019	0.000	0.000	0.000	0.000
127	C	129	PRO	0	0.029	0.019	38.022	-0.091	-0.091	0.000	0.000	0.000	0.000
128	C	130	PRO	0	0.012	0.010	34.942	0.039	0.039	0.000	0.000	0.000	0.000
129	C	131	ALA	0	0.030	0.039	33.672	0.010	0.010	0.000	0.000	0.000	0.000
130	C	132	LEU	0	0.019	0.005	35.043	0.071	0.071	0.000	0.000	0.000	0.000
131	C	133	GLN	0	0.043	0.021	38.417	0.146	0.146	0.000	0.000	0.000	0.000
132	C	134	ASP	-1	-0.836	-0.905	34.376	-8.520	-8.520	0.000	0.000	0.000	0.000
133	C	135	ALA	0	-0.039	-0.028	35.642	0.035	0.035	0.000	0.000	0.000	0.000
134	C	136	TYR	0	-0.049	-0.042	37.094	0.160	0.160	0.000	0.000	0.000	0.000
135	C	137	TYR	0	0.007	-0.007	39.282	0.282	0.282	0.000	0.000	0.000	0.000
136	C	138	ARG	1	0.847	0.910	34.689	8.442	8.442	0.000	0.000	0.000	0.000
137	C	139	ALA	0	0.011	-0.005	38.586	0.063	0.063	0.000	0.000	0.000	0.000
138	C	140	ARG	1	0.861	0.953	40.882	6.622	6.622	0.000	0.000	0.000	0.000
139	C	141	ALA	0	-0.048	-0.018	39.958	0.145	0.145	0.000	0.000	0.000	0.000
140	C	142	GLY	0	0.021	0.017	41.517	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	143	GLU	-1	-0.919	-0.940	34.409	-8.712	-8.712	0.000	0.000	0.000	0.000
142	C	144	ALA	0	0.022	0.010	37.253	-0.157	-0.157	0.000	0.000	0.000	0.000
143	C	145	ALA	0	0.014	0.025	34.629	0.010	0.010	0.000	0.000	0.000	0.000
144	C	146	ASN	0	0.060	0.021	31.232	-0.070	-0.070	0.000	0.000	0.000	0.000
145	C	147	PHE	0	0.061	0.032	34.587	0.008	0.008	0.000	0.000	0.000	0.000
146	C	148	CYS	0	-0.017	-0.012	38.056	0.146	0.146	0.000	0.000	0.000	0.000
147	C	149	ALA	0	-0.035	-0.007	34.062	0.052	0.052	0.000	0.000	0.000	0.000
148	C	150	LEU	0	0.017	0.008	33.799	-0.089	-0.089	0.000	0.000	0.000	0.000
149	C	151	ILE	0	-0.001	0.011	36.785	0.063	0.063	0.000	0.000	0.000	0.000
150	C	152	LEU	0	-0.015	-0.005	37.996	0.058	0.058	0.000	0.000	0.000	0.000
151	C	153	ALA	0	-0.009	0.004	35.248	-0.005	-0.005	0.000	0.000	0.000	0.000
152	C	154	TYR	0	-0.046	-0.069	37.152	-0.039	-0.039	0.000	0.000	0.000	0.000
153	C	155	CYS	0	-0.073	-0.016	39.692	0.187	0.187	0.000	0.000	0.000	0.000
154	C	156	ASN	0	-0.077	-0.039	39.183	-0.097	-0.097	0.000	0.000	0.000	0.000
155	C	157	LYS	1	0.883	0.940	39.912	7.120	7.120	0.000	0.000	0.000	0.000
156	C	158	THR	0	-0.071	-0.069	36.808	-0.238	-0.238	0.000	0.000	0.000	0.000
157	C	159	VAL	0	-0.019	-0.028	36.389	0.180	0.180	0.000	0.000	0.000	0.000
158	C	160	GLY	0	-0.009	0.006	39.149	-0.059	-0.059	0.000	0.000	0.000	0.000
159	C	161	GLU	-1	-0.827	-0.873	41.191	-7.488	-7.488	0.000	0.000	0.000	0.000
160	C	162	LEU	0	-0.034	-0.003	44.057	0.026	0.026	0.000	0.000	0.000	0.000
161	C	163	GLY	0	0.000	-0.022	47.229	-0.074	-0.074	0.000	0.000	0.000	0.000
162	C	164	ASP	-1	-0.845	-0.917	47.720	-5.949	-5.949	0.000	0.000	0.000	0.000
163	C	165	VAL	0	0.013	0.009	49.887	-0.115	-0.115	0.000	0.000	0.000	0.000
164	C	166	ARG	1	1.006	1.001	50.916	5.693	5.693	0.000	0.000	0.000	0.000
165	C	167	GLU	-1	-0.871	-0.923	47.489	-6.818	-6.818	0.000	0.000	0.000	0.000
166	C	168	THR	0	-0.044	-0.056	45.397	-0.174	-0.174	0.000	0.000	0.000	0.000
167	C	169	MET	0	-0.043	-0.032	47.007	-0.168	-0.168	0.000	0.000	0.000	0.000
168	C	170	SER	0	0.006	0.005	49.263	-0.022	-0.022	0.000	0.000	0.000	0.000
169	C	171	TYR	0	-0.001	0.005	44.418	-0.083	-0.083	0.000	0.000	0.000	0.000
170	C	172	LEU	0	-0.008	-0.012	42.682	-0.101	-0.101	0.000	0.000	0.000	0.000
171	C	173	PHE	0	-0.003	-0.028	45.683	-0.023	-0.023	0.000	0.000	0.000	0.000
172	C	174	GLN	0	-0.008	0.000	46.216	0.044	0.044	0.000	0.000	0.000	0.000
173	C	175	HIS	0	-0.034	0.001	40.440	-0.085	-0.085	0.000	0.000	0.000	0.000
174	C	176	ALA	0	-0.034	-0.020	44.070	-0.101	-0.101	0.000	0.000	0.000	0.000
175	C	177	ASN	0	-0.055	-0.020	46.727	0.170	0.170	0.000	0.000	0.000	0.000
176	C	178	LEU	0	0.009	-0.010	48.580	0.142	0.142	0.000	0.000	0.000	0.000
177	C	179	ASP	-1	-0.846	-0.922	49.631	-6.355	-6.355	0.000	0.000	0.000	0.000
178	C	180	SER	0	-0.054	-0.031	52.651	0.105	0.105	0.000	0.000	0.000	0.000
179	C	181	CYS	0	-0.031	0.010	55.027	0.112	0.112	0.000	0.000	0.000	0.000
180	C	182	LYS	1	0.849	0.919	57.573	4.938	4.938	0.000	0.000	0.000	0.000
181	C	183	ARG	1	0.887	0.961	60.872	5.263	5.263	0.000	0.000	0.000	0.000
182	C	184	VAL	0	-0.011	0.003	63.024	-0.037	-0.037	0.000	0.000	0.000	0.000
183	C	185	LEU	0	0.008	-0.004	64.693	0.043	0.043	0.000	0.000	0.000	0.000
184	C	186	ASN	0	0.006	-0.023	68.443	-0.030	-0.030	0.000	0.000	0.000	0.000
185	C	187	VAL	0	-0.008	-0.008	71.370	-0.015	-0.015	0.000	0.000	0.000	0.000
186	C	188	VAL	0	-0.030	-0.022	73.966	0.032	0.032	0.000	0.000	0.000	0.000
187	C	189	CYM	-1	-0.835	-0.868	77.344	-4.068	-4.068	0.000	0.000	0.000	0.000
188	C	190	LYN	0	-0.031	0.015	74.052	0.009	0.009	0.000	0.000	0.000	0.000
189	C	191	THR	0	-0.103	-0.115	77.268	0.037	0.037	0.000	0.000	0.000	0.000
190	C	192	CYM	-1	-0.849	-0.901	75.535	-4.296	-4.296	0.000	0.000	0.000	0.000
191	C	193	GLY	0	-0.042	-0.087	78.054	0.006	0.006	0.000	0.000	0.000	0.000
192	C	194	GLN	0	-0.097	-0.029	76.653	-0.070	-0.070	0.000	0.000	0.000	0.000
193	C	195	GLN	0	0.004	-0.009	70.650	-0.084	-0.084	0.000	0.000	0.000	0.000
194	C	196	GLN	0	0.001	0.005	69.532	-0.027	-0.027	0.000	0.000	0.000	0.000
195	C	197	THR	0	-0.031	-0.008	65.326	-0.064	-0.064	0.000	0.000	0.000	0.000
196	C	198	THR	0	-0.032	-0.040	62.235	0.038	0.038	0.000	0.000	0.000	0.000
197	C	199	LEU	0	0.009	0.016	59.905	-0.043	-0.043	0.000	0.000	0.000	0.000
198	C	200	LYS	1	0.885	0.917	56.456	5.696	5.696	0.000	0.000	0.000	0.000
199	C	201	GLY	0	0.008	0.027	53.959	-0.063	-0.063	0.000	0.000	0.000	0.000
200	C	202	VAL	0	0.042	0.014	50.333	0.090	0.090	0.000	0.000	0.000	0.000
201	C	203	GLU	-1	-0.920	-0.968	53.474	-5.649	-5.649	0.000	0.000	0.000	0.000
202	C	204	ALA	0	-0.054	-0.016	56.721	0.117	0.117	0.000	0.000	0.000	0.000
203	C	205	VAL	0	-0.009	-0.012	54.756	0.113	0.113	0.000	0.000	0.000	0.000
204	C	206	MET	0	-0.014	-0.004	53.619	-0.046	-0.046	0.000	0.000	0.000	0.000
205	C	207	TYR	0	0.018	0.010	58.089	0.047	0.047	0.000	0.000	0.000	0.000
206	C	208	MET	0	-0.041	-0.005	59.201	-0.037	-0.037	0.000	0.000	0.000	0.000
207	C	209	GLY	0	0.011	-0.009	61.500	0.046	0.046	0.000	0.000	0.000	0.000
208	C	210	THR	0	-0.005	-0.013	64.775	0.071	0.071	0.000	0.000	0.000	0.000
209	C	211	LEU	0	0.033	0.028	62.280	-0.054	-0.054	0.000	0.000	0.000	0.000
210	C	212	SER	0	-0.037	0.009	65.025	-0.019	-0.019	0.000	0.000	0.000	0.000
211	C	213	TYR	0	0.020	-0.034	64.858	0.007	0.007	0.000	0.000	0.000	0.000
212	C	214	GLU	-1	-0.802	-0.909	66.820	-4.612	-4.612	0.000	0.000	0.000	0.000
213	C	215	GLN	0	-0.053	-0.031	70.351	0.048	0.048	0.000	0.000	0.000	0.000
214	C	216	PHE	0	0.002	0.008	65.291	0.014	0.014	0.000	0.000	0.000	0.000
215	C	217	LYS	1	0.784	0.899	66.997	4.756	4.756	0.000	0.000	0.000	0.000
216	C	218	LYS	1	0.853	0.922	70.909	4.247	4.247	0.000	0.000	0.000	0.000
217	C	219	GLY	0	0.023	0.013	72.632	0.066	0.066	0.000	0.000	0.000	0.000
218	C	220	VAL	0	-0.048	-0.023	69.262	-0.008	-0.008	0.000	0.000	0.000	0.000
219	C	221	GLN	0	-0.044	-0.022	72.713	0.001	0.001	0.000	0.000	0.000	0.000
220	C	222	ILE	0	-0.049	-0.023	69.073	-0.042	-0.042	0.000	0.000	0.000	0.000
221	C	223	PRO	0	-0.037	-0.033	70.866	0.046	0.046	0.000	0.000	0.000	0.000
222	C	224	CYM	-1	-0.805	-0.887	71.814	-4.523	-4.523	0.000	0.000	0.000	0.000
223	C	225	THR	0	-0.026	-0.030	70.884	0.009	0.009	0.000	0.000	0.000	0.000
224	C	226	CYM	-1	-0.825	-0.858	73.351	-4.199	-4.199	0.000	0.000	0.000	0.000
225	C	227	GLY	0	-0.052	-0.025	75.878	0.029	0.029	0.000	0.000	0.000	0.000
226	C	228	LYN	0	-0.059	-0.015	76.827	0.029	0.029	0.000	0.000	0.000	0.000
227	C	229	GLN	0	-0.031	-0.026	75.721	-0.029	-0.029	0.000	0.000	0.000	0.000
228	C	230	ALA	0	0.076	0.073	74.850	0.059	0.059	0.000	0.000	0.000	0.000
229	C	231	THR	0	0.002	-0.030	75.122	-0.015	-0.015	0.000	0.000	0.000	0.000
230	C	232	LYS	1	0.933	0.973	66.472	4.823	4.823	0.000	0.000	0.000	0.000
231	C	233	TYR	0	0.042	0.025	71.698	0.016	0.016	0.000	0.000	0.000	0.000
232	C	234	LEU	0	-0.054	-0.014	65.606	-0.042	-0.042	0.000	0.000	0.000	0.000
233	C	235	VAL	0	0.002	0.016	69.391	0.053	0.053	0.000	0.000	0.000	0.000
234	C	236	GLN	0	0.020	-0.006	66.347	-0.025	-0.025	0.000	0.000	0.000	0.000
235	C	237	GLN	0	-0.017	-0.006	60.761	0.000	0.000	0.000	0.000	0.000	0.000
236	C	238	GLU	-1	-0.880	-0.939	61.715	-5.005	-5.005	0.000	0.000	0.000	0.000
237	C	239	SER	0	0.035	-0.009	57.677	-0.068	-0.068	0.000	0.000	0.000	0.000
238	C	240	PRO	0	0.031	0.016	54.639	0.072	0.072	0.000	0.000	0.000	0.000
239	C	241	PHE	0	-0.020	-0.015	52.722	0.026	0.026	0.000	0.000	0.000	0.000
240	C	242	VAL	0	-0.023	0.009	58.369	-0.015	-0.015	0.000	0.000	0.000	0.000
241	C	243	MET	0	-0.029	0.000	53.674	-0.034	-0.034	0.000	0.000	0.000	0.000
242	C	244	MET	0	-0.052	0.001	58.317	-0.015	-0.015	0.000	0.000	0.000	0.000
243	C	245	SER	0	0.018	-0.020	57.617	-0.041	-0.041	0.000	0.000	0.000	0.000
244	C	246	ALA	0	-0.003	-0.023	60.347	0.078	0.078	0.000	0.000	0.000	0.000
245	C	247	PRO	0	-0.001	0.006	61.421	-0.068	-0.068	0.000	0.000	0.000	0.000
246	C	248	PRO	0	0.011	0.023	60.272	0.068	0.068	0.000	0.000	0.000	0.000
247	C	249	ALA	0	0.008	-0.006	62.961	0.053	0.053	0.000	0.000	0.000	0.000
248	C	250	GLN	0	-0.019	-0.017	65.961	-0.028	-0.028	0.000	0.000	0.000	0.000
249	C	251	TYR	0	0.033	0.018	65.606	0.089	0.089	0.000	0.000	0.000	0.000
250	C	252	GLU	-1	-0.867	-0.932	67.122	-4.428	-4.428	0.000	0.000	0.000	0.000
251	C	253	LEU	0	-0.027	0.001	62.318	0.000	0.000	0.000	0.000	0.000	0.000
252	C	254	LYS	1	0.840	0.886	66.631	4.407	4.407	0.000	0.000	0.000	0.000
253	C	255	HIS	0	0.056	0.004	65.556	-0.005	-0.005	0.000	0.000	0.000	0.000
254	C	256	GLY	0	-0.021	0.003	66.071	0.056	0.056	0.000	0.000	0.000	0.000
255	C	257	THR	0	-0.035	-0.013	66.682	0.058	0.058	0.000	0.000	0.000	0.000
256	C	258	PHE	0	-0.034	-0.018	61.069	-0.012	-0.012	0.000	0.000	0.000	0.000
257	C	259	THR	0	-0.046	-0.018	57.542	0.007	0.007	0.000	0.000	0.000	0.000
258	C	260	CYS	0	-0.042	-0.029	55.941	-0.034	-0.034	0.000	0.000	0.000	0.000
259	C	261	ALA	0	0.019	0.018	58.045	0.037	0.037	0.000	0.000	0.000	0.000
260	C	262	SER	0	0.035	0.024	54.881	-0.081	-0.081	0.000	0.000	0.000	0.000
261	C	263	GLU	-1	-0.831	-0.896	56.896	-5.221	-5.221	0.000	0.000	0.000	0.000
262	C	264	TYR	0	0.000	-0.001	53.082	-0.130	-0.130	0.000	0.000	0.000	0.000
263	C	265	THR	0	-0.022	-0.023	57.054	0.100	0.100	0.000	0.000	0.000	0.000
264	C	266	GLY	0	0.004	-0.002	56.805	-0.102	-0.102	0.000	0.000	0.000	0.000
265	C	267	ASN	0	-0.026	-0.030	54.369	0.101	0.101	0.000	0.000	0.000	0.000
266	C	268	TYR	0	0.078	0.033	55.343	-0.048	-0.048	0.000	0.000	0.000	0.000
267	C	269	GLN	0	-0.004	0.016	51.974	-0.111	-0.111	0.000	0.000	0.000	0.000
268	C	270	CYS	0	-0.023	-0.012	49.584	-0.178	-0.178	0.000	0.000	0.000	0.000
269	C	271	GLY	0	0.029	0.032	51.662	0.048	0.048	0.000	0.000	0.000	0.000
270	C	272	HIS	0	-0.108	-0.072	51.933	-0.205	-0.205	0.000	0.000	0.000	0.000
271	C	273	TYR	0	0.049	0.017	51.623	0.059	0.059	0.000	0.000	0.000	0.000
272	C	274	LYS	1	0.824	0.910	53.425	5.421	5.421	0.000	0.000	0.000	0.000
273	C	275	HIS	0	0.040	0.013	53.377	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	276	ILE	0	0.000	0.004	55.510	0.058	0.058	0.000	0.000	0.000	0.000
275	C	277	THR	0	-0.046	-0.058	56.438	0.003	0.003	0.000	0.000	0.000	0.000
276	C	278	SER	0	0.063	0.022	58.897	0.092	0.092	0.000	0.000	0.000	0.000
277	C	279	LYS	1	0.821	0.922	54.738	5.538	5.538	0.000	0.000	0.000	0.000
278	C	280	GLU	-1	-0.817	-0.880	61.686	-4.858	-4.858	0.000	0.000	0.000	0.000
279	C	281	THR	0	-0.004	-0.016	64.036	0.111	0.111	0.000	0.000	0.000	0.000
280	C	282	LEU	0	-0.046	0.000	63.259	-0.095	-0.095	0.000	0.000	0.000	0.000
281	C	283	TYR	0	-0.021	-0.051	58.725	-0.003	-0.003	0.000	0.000	0.000	0.000
282	C	284	CYS	0	0.001	0.015	58.752	-0.068	-0.068	0.000	0.000	0.000	0.000
283	C	285	ILE	0	-0.043	-0.024	52.218	-0.010	-0.010	0.000	0.000	0.000	0.000
284	C	286	ASP	-1	-0.721	-0.833	53.769	-5.794	-5.794	0.000	0.000	0.000	0.000
285	C	287	GLY	0	0.074	0.042	49.439	-0.034	-0.034	0.000	0.000	0.000	0.000
286	C	288	ALA	0	-0.043	-0.022	48.577	-0.054	-0.054	0.000	0.000	0.000	0.000
287	C	289	LEU	0	-0.054	-0.019	50.572	0.061	0.061	0.000	0.000	0.000	0.000
288	C	290	LEU	0	-0.002	0.007	54.345	0.016	0.016	0.000	0.000	0.000	0.000
289	C	291	THR	0	-0.013	-0.007	56.743	0.078	0.078	0.000	0.000	0.000	0.000
290	C	292	LYS	1	0.862	0.928	60.495	4.847	4.847	0.000	0.000	0.000	0.000
291	C	293	SER	0	-0.021	-0.025	63.121	0.025	0.025	0.000	0.000	0.000	0.000
292	C	294	SER	0	0.042	0.017	66.262	-0.051	-0.051	0.000	0.000	0.000	0.000
293	C	295	GLU	-1	-0.832	-0.901	68.295	-4.369	-4.369	0.000	0.000	0.000	0.000
294	C	296	TYR	0	-0.053	-0.039	61.425	-0.020	-0.020	0.000	0.000	0.000	0.000
295	C	297	LYS	1	0.888	0.936	66.720	4.522	4.522	0.000	0.000	0.000	0.000
296	C	298	GLY	0	0.033	0.026	64.229	-0.023	-0.023	0.000	0.000	0.000	0.000
297	C	299	PRO	0	-0.024	-0.005	61.403	0.047	0.047	0.000	0.000	0.000	0.000
298	C	300	ILE	0	-0.012	-0.002	60.952	-0.097	-0.097	0.000	0.000	0.000	0.000
299	C	301	THR	0	-0.006	-0.014	57.268	0.039	0.039	0.000	0.000	0.000	0.000
300	C	302	ASP	-1	-0.753	-0.877	55.520	-5.800	-5.800	0.000	0.000	0.000	0.000
301	C	303	VAL	0	-0.068	-0.032	58.843	0.006	0.006	0.000	0.000	0.000	0.000
302	C	304	PHE	0	0.007	-0.009	53.821	-0.016	-0.016	0.000	0.000	0.000	0.000
303	C	305	TYR	0	0.017	-0.025	58.908	0.072	0.072	0.000	0.000	0.000	0.000
304	C	306	LYS	1	0.869	0.926	55.539	5.496	5.496	0.000	0.000	0.000	0.000
305	C	307	GLU	-1	-0.792	-0.851	60.340	-4.796	-4.796	0.000	0.000	0.000	0.000
306	C	308	ASN	0	-0.021	-0.004	60.743	-0.068	-0.068	0.000	0.000	0.000	0.000
307	C	309	SER	0	0.005	-0.016	62.735	-0.028	-0.028	0.000	0.000	0.000	0.000
308	C	310	TYR	0	0.026	0.018	65.327	0.042	0.042	0.000	0.000	0.000	0.000
309	C	311	THR	0	-0.020	-0.031	68.059	-0.041	-0.041	0.000	0.000	0.000	0.000
310	C	312	THR	-1	-0.920	-0.927	71.265	-4.249	-4.249	0.000	0.000	0.000	0.000
311	C	601	HOH	0	-0.012	-0.021	29.528	-0.040	-0.040	0.000	0.000	0.000	0.000
312	C	602	HOH	0	0.005	0.012	62.810	0.023	0.023	0.000	0.000	0.000	0.000
313	C	603	HOH	0	-0.042	-0.034	57.243	0.035	0.035	0.000	0.000	0.000	0.000
314	C	604	HOH	0	0.004	0.013	26.945	-0.077	-0.077	0.000	0.000	0.000	0.000
315	C	605	HOH	0	0.022	0.019	53.943	-0.006	-0.006	0.000	0.000	0.000	0.000
316	C	606	HOH	0	-0.030	-0.027	34.365	-0.018	-0.018	0.000	0.000	0.000	0.000
317	C	607	HOH	0	-0.048	-0.031	33.209	-0.046	-0.046	0.000	0.000	0.000	0.000
318	C	608	HOH	0	0.025	0.021	50.751	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:ARG )