FMO DATABASE

FMODB ID: 7J74K

Calculation Name: 7C2Y-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	329
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4079054.640173
FMO2-HF: Nuclear repulsion	3960234.667741
FMO2-HF: Total energy	-118819.972431
FMO2-MP2: Total energy	-119154.143433

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:4:ARG )

Summations of interaction energy for fragment #1(A:4: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.
-147.386	-144.642	0.161	-0.877	-2.027	0

Interaction energy analysis for fragmet #1(A:4:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.964 / q_NPA : 0.955

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].
3	A	6	MET	0	-0.051	-0.021	2.862	-4.442	-2.130	0.156	-0.786	-1.682
4	A	7	ALA	0	0.010	0.018	4.653	3.433	3.487	0.000	-0.009	-0.044
5	A	8	PHE	0	0.030	0.001	8.118	-0.339	-0.339	0.000	0.000	0.000
6	A	9	PRO	0	-0.003	-0.013	11.113	0.029	0.029	0.000	0.000	0.000
7	A	10	SER	0	0.012	-0.023	12.817	0.844	0.844	0.000	0.000	0.000
8	A	11	GLY	0	0.023	0.026	15.191	1.002	1.002	0.000	0.000	0.000
9	A	12	LYS	1	0.821	0.892	18.281	14.573	14.573	0.000	0.000	0.000
10	A	13	VAL	0	0.045	0.029	18.151	0.762	0.762	0.000	0.000	0.000
11	A	14	GLU	-1	-0.797	-0.874	16.942	-16.684	-16.684	0.000	0.000	0.000
12	A	15	GLY	0	-0.073	-0.022	20.761	0.573	0.573	0.000	0.000	0.000
13	A	16	CYS	0	-0.040	-0.015	23.367	0.693	0.693	0.000	0.000	0.000
14	A	17	MET	0	-0.039	0.023	21.594	0.226	0.226	0.000	0.000	0.000
15	A	18	VAL	0	-0.024	-0.013	24.864	0.276	0.276	0.000	0.000	0.000
16	A	19	GLN	0	0.011	0.004	27.723	-0.323	-0.323	0.000	0.000	0.000
17	A	20	VAL	0	-0.021	-0.013	29.873	0.389	0.389	0.000	0.000	0.000
18	A	21	THR	0	0.009	-0.037	32.413	-0.210	-0.210	0.000	0.000	0.000
19	A	22	CYS	0	-0.041	-0.008	35.035	0.343	0.343	0.000	0.000	0.000
20	A	23	GLY	0	0.000	0.008	37.795	-0.021	-0.021	0.000	0.000	0.000
21	A	24	THR	0	-0.001	-0.017	37.466	0.017	0.017	0.000	0.000	0.000
22	A	25	THR	0	-0.024	0.010	33.016	-0.185	-0.185	0.000	0.000	0.000
23	A	26	THR	0	0.040	0.046	29.892	0.274	0.274	0.000	0.000	0.000
24	A	27	LEU	0	-0.016	0.012	28.149	-0.224	-0.224	0.000	0.000	0.000
25	A	28	ASN	0	-0.071	-0.033	23.684	0.178	0.178	0.000	0.000	0.000
26	A	29	GLY	0	0.030	0.001	26.974	0.261	0.261	0.000	0.000	0.000
27	A	30	LEU	0	-0.009	-0.003	23.403	-0.338	-0.338	0.000	0.000	0.000
28	A	31	TRP	0	-0.030	-0.020	26.767	0.337	0.337	0.000	0.000	0.000
29	A	32	LEU	0	-0.004	-0.006	25.269	-0.330	-0.330	0.000	0.000	0.000
30	A	33	ASP	-1	-0.810	-0.904	29.322	-9.276	-9.276	0.000	0.000	0.000
31	A	34	ASP	-1	-0.911	-0.942	32.501	-8.387	-8.387	0.000	0.000	0.000
32	A	35	VAL	0	-0.029	-0.019	32.840	0.277	0.277	0.000	0.000	0.000
33	A	36	VAL	0	0.000	-0.004	30.397	-0.353	-0.353	0.000	0.000	0.000
34	A	37	TYR	0	-0.020	-0.010	28.409	0.393	0.393	0.000	0.000	0.000
35	A	38	CYS	0	0.017	0.009	28.852	-0.283	-0.283	0.000	0.000	0.000
36	A	39	PRO	0	0.041	0.026	27.818	0.336	0.336	0.000	0.000	0.000
37	A	40	ARG	1	0.832	0.905	30.599	8.719	8.719	0.000	0.000	0.000
38	A	41	HIS	0	-0.058	-0.037	29.288	0.552	0.552	0.000	0.000	0.000
39	A	42	VAL	0	0.025	0.016	32.957	0.107	0.107	0.000	0.000	0.000
40	A	43	ILE	0	-0.061	-0.046	34.431	0.198	0.198	0.000	0.000	0.000
41	A	44	CYS	0	-0.082	-0.026	36.465	0.313	0.313	0.000	0.000	0.000
42	A	45	THR	0	-0.036	-0.041	37.028	-0.160	-0.160	0.000	0.000	0.000
43	A	46	SER	0	-0.009	0.014	36.418	0.021	0.021	0.000	0.000	0.000
44	A	47	GLU	-1	-0.855	-0.944	37.375	-7.844	-7.844	0.000	0.000	0.000
45	A	48	ASP	-1	-0.856	-0.918	39.791	-7.493	-7.493	0.000	0.000	0.000
46	A	49	MET	0	-0.010	-0.005	33.281	0.028	0.028	0.000	0.000	0.000
47	A	50	LEU	0	0.013	0.029	37.674	-0.084	-0.084	0.000	0.000	0.000
48	A	51	ASN	0	-0.026	-0.010	39.765	-0.020	-0.020	0.000	0.000	0.000
49	A	52	PRO	0	0.035	0.056	37.910	0.196	0.196	0.000	0.000	0.000
50	A	53	ASN	0	0.020	0.005	41.196	-0.035	-0.035	0.000	0.000	0.000
51	A	54	TYR	0	0.031	-0.032	35.752	0.038	0.038	0.000	0.000	0.000
52	A	55	GLU	-1	-0.863	-0.919	41.266	-7.225	-7.225	0.000	0.000	0.000
53	A	56	ASP	-1	-0.879	-0.936	44.052	-6.451	-6.451	0.000	0.000	0.000
54	A	57	LEU	0	-0.002	-0.013	40.954	0.066	0.066	0.000	0.000	0.000
55	A	58	LEU	0	-0.028	-0.022	39.938	-0.028	-0.028	0.000	0.000	0.000
56	A	59	ILE	0	-0.024	-0.001	43.076	0.059	0.059	0.000	0.000	0.000
57	A	60	ARG	1	0.812	0.908	46.357	6.583	6.583	0.000	0.000	0.000
58	A	61	LYS	1	0.889	0.966	41.783	7.512	7.512	0.000	0.000	0.000
59	A	62	SER	0	0.056	0.014	45.038	0.107	0.107	0.000	0.000	0.000
60	A	63	ASN	0	-0.002	-0.016	42.565	-0.230	-0.230	0.000	0.000	0.000
61	A	64	HIS	0	0.008	0.008	42.001	-0.163	-0.163	0.000	0.000	0.000
62	A	65	ASN	0	-0.059	-0.023	42.548	0.049	0.049	0.000	0.000	0.000
63	A	66	PHE	0	-0.005	0.000	37.435	-0.139	-0.139	0.000	0.000	0.000
64	A	67	LEU	0	-0.007	0.014	36.349	0.110	0.110	0.000	0.000	0.000
65	A	68	VAL	0	0.037	0.013	32.741	-0.279	-0.279	0.000	0.000	0.000
66	A	69	GLN	0	-0.019	-0.009	32.360	0.279	0.279	0.000	0.000	0.000
67	A	70	ALA	0	0.058	0.029	30.140	-0.390	-0.390	0.000	0.000	0.000
68	A	71	GLY	0	-0.002	-0.007	29.321	0.110	0.110	0.000	0.000	0.000
69	A	72	ASN	0	-0.021	-0.019	30.054	-0.030	-0.030	0.000	0.000	0.000
70	A	73	VAL	0	-0.017	0.005	33.432	0.321	0.321	0.000	0.000	0.000
71	A	74	GLN	0	0.008	0.006	34.641	-0.093	-0.093	0.000	0.000	0.000
72	A	75	LEU	0	0.007	0.009	32.828	0.154	0.154	0.000	0.000	0.000
73	A	76	ARG	1	0.936	0.988	37.215	7.176	7.176	0.000	0.000	0.000
74	A	77	VAL	0	0.056	0.028	37.662	-0.007	-0.007	0.000	0.000	0.000
75	A	78	ILE	0	-0.054	-0.036	40.149	0.263	0.263	0.000	0.000	0.000
76	A	79	GLY	0	0.012	-0.005	41.209	0.207	0.207	0.000	0.000	0.000
77	A	80	HIS	0	-0.036	-0.002	39.381	-0.198	-0.198	0.000	0.000	0.000
78	A	81	SER	0	-0.042	-0.018	38.765	0.138	0.138	0.000	0.000	0.000
79	A	82	MET	0	0.054	0.059	36.980	-0.258	-0.258	0.000	0.000	0.000
80	A	83	GLN	0	0.026	0.020	34.176	0.166	0.166	0.000	0.000	0.000
81	A	84	ASN	0	-0.043	-0.017	33.661	-0.058	-0.058	0.000	0.000	0.000
82	A	85	CYS	0	0.010	0.009	31.697	0.238	0.238	0.000	0.000	0.000
83	A	86	VAL	0	0.003	0.022	29.392	-0.216	-0.216	0.000	0.000	0.000
84	A	87	LEU	0	-0.026	-0.018	32.348	0.374	0.374	0.000	0.000	0.000
85	A	88	LYS	1	0.927	0.956	33.061	8.364	8.364	0.000	0.000	0.000
86	A	89	LEU	0	-0.006	-0.013	34.548	0.383	0.383	0.000	0.000	0.000
87	A	90	LYS	1	0.890	0.948	35.687	7.901	7.901	0.000	0.000	0.000
88	A	91	VAL	0	0.004	-0.001	34.975	0.155	0.155	0.000	0.000	0.000
89	A	92	ASP	-1	-0.894	-0.948	38.104	-7.695	-7.695	0.000	0.000	0.000
90	A	93	THR	0	-0.035	-0.015	35.756	0.110	0.110	0.000	0.000	0.000
91	A	94	ALA	0	0.014	-0.002	34.620	-0.180	-0.180	0.000	0.000	0.000
92	A	95	ASN	0	-0.033	-0.036	27.454	0.127	0.127	0.000	0.000	0.000
93	A	96	PRO	0	-0.001	0.007	31.170	-0.084	-0.084	0.000	0.000	0.000
94	A	97	LYS	1	0.901	0.948	25.839	11.483	11.483	0.000	0.000	0.000
95	A	98	THR	0	0.032	0.034	26.050	-0.595	-0.595	0.000	0.000	0.000
96	A	99	PRO	0	-0.034	-0.001	22.810	0.113	0.113	0.000	0.000	0.000
97	A	100	LYS	1	0.919	0.945	23.704	12.188	12.188	0.000	0.000	0.000
98	A	101	TYR	0	-0.055	-0.025	23.854	-0.711	-0.711	0.000	0.000	0.000
99	A	102	LYS	1	0.964	0.982	23.414	12.225	12.225	0.000	0.000	0.000
100	A	103	PHE	0	0.006	0.013	24.368	-0.557	-0.557	0.000	0.000	0.000
101	A	104	VAL	0	0.000	-0.008	21.743	0.289	0.289	0.000	0.000	0.000
102	A	105	ARG	1	0.831	0.908	24.000	10.298	10.298	0.000	0.000	0.000
103	A	106	ILE	0	-0.040	-0.019	18.846	0.042	0.042	0.000	0.000	0.000
104	A	107	GLN	0	0.018	-0.008	21.306	0.551	0.551	0.000	0.000	0.000
105	A	108	PRO	0	0.017	-0.003	20.237	-0.671	-0.671	0.000	0.000	0.000
106	A	109	GLY	0	0.018	0.014	17.025	0.303	0.303	0.000	0.000	0.000
107	A	110	GLN	0	-0.027	-0.006	15.547	-1.569	-1.569	0.000	0.000	0.000
108	A	111	THR	0	-0.024	-0.034	11.209	0.329	0.329	0.000	0.000	0.000
109	A	112	PHE	0	-0.007	-0.014	12.974	0.986	0.986	0.000	0.000	0.000
110	A	113	SER	0	0.025	0.024	10.788	-1.828	-1.828	0.000	0.000	0.000
111	A	114	VAL	0	0.010	0.009	12.640	1.841	1.841	0.000	0.000	0.000
112	A	115	LEU	0	-0.021	0.002	13.919	-1.397	-1.397	0.000	0.000	0.000
113	A	116	ALA	0	0.054	0.035	15.814	1.227	1.227	0.000	0.000	0.000
114	A	117	CYS	0	-0.024	0.008	17.571	-0.319	-0.319	0.000	0.000	0.000
115	A	118	TYR	0	0.015	-0.024	18.527	0.123	0.123	0.000	0.000	0.000
116	A	119	ASN	0	-0.005	0.000	23.281	0.202	0.202	0.000	0.000	0.000
117	A	120	GLY	0	0.038	0.017	25.589	0.305	0.305	0.000	0.000	0.000
118	A	121	SER	0	-0.092	-0.033	23.007	-0.182	-0.182	0.000	0.000	0.000
119	A	122	PRO	0	0.018	-0.025	18.514	-0.319	-0.319	0.000	0.000	0.000
120	A	123	SER	0	-0.058	-0.012	17.031	-0.085	-0.085	0.000	0.000	0.000
121	A	124	GLY	0	0.028	-0.001	13.429	-0.989	-0.989	0.000	0.000	0.000
122	A	125	VAL	0	-0.031	-0.010	10.179	1.225	1.225	0.000	0.000	0.000
123	A	126	TYR	0	0.000	-0.002	9.218	-2.581	-2.581	0.000	0.000	0.000
124	A	127	GLN	0	0.084	0.045	7.404	2.249	2.249	0.000	0.000	0.000
125	A	128	CYS	0	-0.072	-0.031	9.353	-0.774	-0.774	0.000	0.000	0.000
126	A	129	ALA	0	0.078	0.040	12.272	-0.090	-0.090	0.000	0.000	0.000
127	A	130	MET	0	-0.043	0.002	14.171	0.401	0.401	0.000	0.000	0.000
128	A	131	ARG	1	0.713	0.825	14.283	16.803	16.803	0.000	0.000	0.000
129	A	132	PRO	0	0.043	0.020	18.533	0.546	0.546	0.000	0.000	0.000
130	A	133	ASN	0	-0.021	0.013	21.692	0.228	0.228	0.000	0.000	0.000
131	A	134	PHE	0	-0.032	-0.029	22.553	0.366	0.366	0.000	0.000	0.000
132	A	135	THR	0	-0.034	-0.018	21.445	0.039	0.039	0.000	0.000	0.000
133	A	136	ILE	0	0.010	0.003	16.374	-0.501	-0.501	0.000	0.000	0.000
134	A	137	LYS	1	0.957	0.970	14.169	19.425	19.425	0.000	0.000	0.000
135	A	138	GLY	0	0.031	0.001	14.786	-1.356	-1.356	0.000	0.000	0.000
136	A	139	SER	0	-0.033	-0.013	14.270	0.069	0.069	0.000	0.000	0.000
137	A	140	PHE	0	-0.015	0.005	16.055	-0.304	-0.304	0.000	0.000	0.000
138	A	141	NME	0	-0.017	0.026	19.455	0.592	0.592	0.000	0.000	0.000
139	A	142	ACE	0	0.045	0.009	24.502	-0.037	-0.037	0.000	0.000	0.000
140	A	143	GLY	0	0.005	-0.007	24.110	0.386	0.386	0.000	0.000	0.000
141	A	144	SER	0	0.019	0.011	20.780	-0.157	-0.157	0.000	0.000	0.000
142	A	145	CYM	-1	-0.826	-0.890	22.815	-11.946	-11.946	0.000	0.000	0.000
143	A	146	GLY	0	0.010	-0.033	25.386	0.133	0.133	0.000	0.000	0.000
144	A	147	SER	0	-0.061	-0.021	19.739	-0.260	-0.260	0.000	0.000	0.000
145	A	148	VAL	0	-0.002	-0.012	19.793	0.239	0.239	0.000	0.000	0.000
146	A	149	GLY	0	-0.018	-0.024	17.037	-0.984	-0.984	0.000	0.000	0.000
147	A	150	PHE	0	-0.029	-0.036	14.643	0.944	0.944	0.000	0.000	0.000
148	A	151	ASN	0	0.032	0.015	14.552	-2.137	-2.137	0.000	0.000	0.000
149	A	152	ILE	0	-0.051	-0.017	15.236	1.031	1.031	0.000	0.000	0.000
150	A	153	ASP	-1	-0.839	-0.919	15.830	-14.213	-14.213	0.000	0.000	0.000
151	A	154	TYR	0	0.025	0.006	18.116	0.601	0.601	0.000	0.000	0.000
152	A	155	ASP	-1	-0.876	-0.942	19.044	-12.372	-12.372	0.000	0.000	0.000
153	A	156	CYS	0	-0.025	-0.009	20.755	0.593	0.593	0.000	0.000	0.000
154	A	157	VAL	0	0.000	0.004	19.047	-0.628	-0.628	0.000	0.000	0.000
155	A	158	SER	0	0.002	0.007	19.670	0.944	0.944	0.000	0.000	0.000
156	A	159	PHE	0	0.037	0.008	19.738	-0.794	-0.794	0.000	0.000	0.000
157	A	160	CYS	0	0.003	0.001	18.878	0.356	0.356	0.000	0.000	0.000
158	A	161	TYR	0	-0.003	0.034	19.584	0.228	0.228	0.000	0.000	0.000
159	A	162	MET	0	0.028	0.036	21.678	-0.110	-0.110	0.000	0.000	0.000
160	A	163	HIS	0	-0.001	0.008	21.564	0.275	0.275	0.000	0.000	0.000
161	A	164	HIS	0	-0.034	-0.005	23.487	0.583	0.583	0.000	0.000	0.000
162	A	165	MET	0	0.054	0.029	26.131	0.313	0.313	0.000	0.000	0.000
163	A	166	GLU	-1	-0.873	-0.932	22.580	-13.899	-13.899	0.000	0.000	0.000
164	A	167	LEU	0	-0.036	-0.024	24.954	0.638	0.638	0.000	0.000	0.000
165	A	168	PRO	0	0.032	0.007	25.744	-0.321	-0.321	0.000	0.000	0.000
166	A	169	THR	0	-0.058	-0.038	24.099	-0.014	-0.014	0.000	0.000	0.000
167	A	170	GLY	0	0.018	0.017	21.997	-0.466	-0.466	0.000	0.000	0.000
168	A	171	VAL	0	-0.038	-0.001	19.893	-0.650	-0.650	0.000	0.000	0.000
169	A	172	HIS	0	-0.009	0.012	18.750	-0.067	-0.067	0.000	0.000	0.000
170	A	173	ALA	0	0.041	0.013	22.380	-0.148	-0.148	0.000	0.000	0.000
171	A	174	GLY	0	-0.009	-0.018	24.363	-0.006	-0.006	0.000	0.000	0.000
172	A	175	THR	0	-0.027	-0.015	25.233	0.168	0.168	0.000	0.000	0.000
173	A	176	ASP	-1	-0.747	-0.868	24.711	-10.918	-10.918	0.000	0.000	0.000
174	A	177	LEU	0	0.000	-0.014	23.792	0.156	0.156	0.000	0.000	0.000
175	A	178	GLU	-1	-0.977	-0.965	27.328	-9.006	-9.006	0.000	0.000	0.000
176	A	179	GLY	0	-0.005	0.000	29.394	0.381	0.381	0.000	0.000	0.000
177	A	180	ASN	0	0.004	-0.011	30.082	0.374	0.374	0.000	0.000	0.000
178	A	181	PHE	0	0.035	-0.001	27.999	-0.435	-0.435	0.000	0.000	0.000
179	A	182	TYR	0	-0.076	-0.038	23.182	0.215	0.215	0.000	0.000	0.000
180	A	183	GLY	0	0.056	0.021	26.597	-0.127	-0.127	0.000	0.000	0.000
181	A	184	PRO	0	-0.035	-0.011	28.079	0.233	0.233	0.000	0.000	0.000
182	A	185	PHE	0	-0.033	-0.006	25.801	0.211	0.211	0.000	0.000	0.000
183	A	186	VAL	0	0.046	0.029	30.856	0.154	0.154	0.000	0.000	0.000
184	A	187	ASP	-1	-0.701	-0.839	31.885	-9.261	-9.261	0.000	0.000	0.000
185	A	188	ARG	1	0.896	0.944	33.141	8.123	8.123	0.000	0.000	0.000
186	A	189	GLN	0	0.020	0.004	33.339	-0.056	-0.056	0.000	0.000	0.000
187	A	190	THR	0	-0.026	-0.010	34.697	0.229	0.229	0.000	0.000	0.000
188	A	191	ALA	0	-0.008	0.003	34.326	-0.247	-0.247	0.000	0.000	0.000
189	A	192	GLN	0	0.006	0.016	30.877	0.173	0.173	0.000	0.000	0.000
190	A	193	ALA	0	0.017	-0.016	29.347	-0.208	-0.208	0.000	0.000	0.000
191	A	194	ALA	0	0.000	0.008	24.748	0.147	0.147	0.000	0.000	0.000
192	A	195	GLY	0	0.010	0.012	26.841	0.149	0.149	0.000	0.000	0.000
193	A	196	THR	0	-0.024	-0.023	25.196	-0.402	-0.402	0.000	0.000	0.000
194	A	197	ASP	-1	-0.793	-0.873	19.105	-14.355	-14.355	0.000	0.000	0.000
195	A	198	THR	0	-0.055	-0.069	21.418	0.067	0.067	0.000	0.000	0.000
196	A	199	THR	0	-0.039	-0.019	16.063	-0.808	-0.808	0.000	0.000	0.000
197	A	200	ILE	0	-0.012	-0.007	15.147	0.849	0.849	0.000	0.000	0.000
198	A	201	THR	0	-0.004	-0.038	16.326	-0.824	-0.824	0.000	0.000	0.000
199	A	202	VAL	0	0.009	-0.003	17.122	-0.300	-0.300	0.000	0.000	0.000
200	A	203	ASN	0	0.016	0.003	12.822	0.405	0.405	0.000	0.000	0.000
201	A	204	VAL	0	-0.013	0.009	12.609	-0.820	-0.820	0.000	0.000	0.000
202	A	205	LEU	0	-0.016	-0.013	13.654	-0.276	-0.276	0.000	0.000	0.000
203	A	206	ALA	0	0.046	0.032	12.721	0.046	0.046	0.000	0.000	0.000
204	A	207	TRP	0	0.026	0.022	6.817	0.121	0.121	0.000	0.000	0.000
205	A	208	LEU	0	-0.006	-0.009	10.596	-0.379	-0.379	0.000	0.000	0.000
206	A	209	TYR	0	-0.023	-0.034	13.232	0.280	0.280	0.000	0.000	0.000
207	A	210	ALA	0	0.064	0.031	8.429	0.135	0.135	0.000	0.000	0.000
208	A	211	ALA	0	-0.034	0.003	10.324	-0.479	-0.479	0.000	0.000	0.000
209	A	212	VAL	0	-0.010	-0.009	11.134	0.373	0.373	0.000	0.000	0.000
210	A	213	ILE	0	-0.030	-0.008	11.741	0.412	0.412	0.000	0.000	0.000
211	A	214	ASN	0	-0.126	-0.070	7.839	-1.068	-1.068	0.000	0.000	0.000
212	A	215	GLY	0	-0.036	-0.009	11.312	-0.213	-0.213	0.000	0.000	0.000
213	A	216	ASP	-1	-0.895	-0.956	12.521	-18.184	-18.184	0.000	0.000	0.000
214	A	217	ARG	1	0.950	0.954	14.634	13.065	13.065	0.000	0.000	0.000
215	A	218	TRP	0	-0.067	-0.029	14.638	1.494	1.494	0.000	0.000	0.000
216	A	219	PHE	0	0.013	0.013	14.149	0.640	0.640	0.000	0.000	0.000
217	A	220	LEU	0	-0.022	0.008	18.823	0.396	0.396	0.000	0.000	0.000
218	A	221	ASN	0	0.002	0.004	21.335	0.274	0.274	0.000	0.000	0.000
219	A	222	ARG	1	0.931	0.963	25.063	8.876	8.876	0.000	0.000	0.000
220	A	223	PHE	0	-0.087	-0.036	27.266	0.503	0.503	0.000	0.000	0.000
221	A	224	THR	0	0.091	0.040	27.041	-0.191	-0.191	0.000	0.000	0.000
222	A	225	THR	0	-0.067	-0.060	26.245	0.138	0.138	0.000	0.000	0.000
223	A	226	THR	0	0.018	0.021	29.195	-0.079	-0.079	0.000	0.000	0.000
224	A	227	LEU	0	0.077	0.032	26.474	-0.197	-0.197	0.000	0.000	0.000
225	A	228	ASN	0	-0.001	-0.007	28.866	-0.232	-0.232	0.000	0.000	0.000
226	A	229	ASP	-1	-0.786	-0.874	31.249	-8.563	-8.563	0.000	0.000	0.000
227	A	230	PHE	0	-0.027	-0.012	21.735	-0.130	-0.130	0.000	0.000	0.000
228	A	231	ASN	0	0.041	0.027	26.343	-0.547	-0.547	0.000	0.000	0.000
229	A	232	LEU	0	-0.023	-0.009	27.999	-0.040	-0.040	0.000	0.000	0.000
230	A	233	VAL	0	-0.057	-0.027	26.307	0.036	0.036	0.000	0.000	0.000
231	A	234	ALA	0	0.048	0.019	23.395	-0.179	-0.179	0.000	0.000	0.000
232	A	235	MET	0	0.015	0.008	24.691	-0.186	-0.186	0.000	0.000	0.000
233	A	236	LYS	1	0.876	0.954	26.950	9.123	9.123	0.000	0.000	0.000
234	A	237	TYR	0	-0.052	-0.041	22.541	0.005	0.005	0.000	0.000	0.000
235	A	238	ASN	0	-0.029	-0.010	22.622	-0.188	-0.188	0.000	0.000	0.000
236	A	239	TYR	0	0.029	0.044	16.827	-0.708	-0.708	0.000	0.000	0.000
237	A	240	GLU	-1	-0.859	-0.885	21.314	-11.109	-11.109	0.000	0.000	0.000
238	A	241	PRO	0	-0.011	0.012	23.112	-0.077	-0.077	0.000	0.000	0.000
239	A	242	LEU	0	-0.020	-0.010	20.831	-0.264	-0.264	0.000	0.000	0.000
240	A	243	THR	0	0.022	-0.002	24.335	0.505	0.505	0.000	0.000	0.000
241	A	244	GLN	0	0.000	-0.023	25.325	-0.115	-0.115	0.000	0.000	0.000
242	A	245	ASP	-1	-0.825	-0.903	24.853	-10.106	-10.106	0.000	0.000	0.000
243	A	246	HIS	0	-0.015	-0.014	21.267	-0.237	-0.237	0.000	0.000	0.000
244	A	247	VAL	0	-0.037	-0.027	21.370	-0.377	-0.377	0.000	0.000	0.000
245	A	248	ASP	-1	-0.849	-0.922	22.980	-9.967	-9.967	0.000	0.000	0.000
246	A	249	ILE	0	-0.055	-0.030	18.305	-0.247	-0.247	0.000	0.000	0.000
247	A	250	LEU	0	-0.035	-0.019	16.575	-0.428	-0.428	0.000	0.000	0.000
248	A	251	GLY	0	0.020	0.022	19.215	-0.086	-0.086	0.000	0.000	0.000
249	A	252	PRO	0	-0.006	-0.015	18.454	0.081	0.081	0.000	0.000	0.000
250	A	253	LEU	0	0.062	0.038	13.648	0.018	0.018	0.000	0.000	0.000
251	A	254	SER	0	-0.073	-0.042	17.298	0.132	0.132	0.000	0.000	0.000
252	A	255	ALA	0	-0.020	-0.017	20.276	0.251	0.251	0.000	0.000	0.000
253	A	256	GLN	0	-0.027	-0.010	14.628	0.269	0.269	0.000	0.000	0.000
254	A	257	THR	0	-0.037	-0.035	15.852	0.004	0.004	0.000	0.000	0.000
255	A	258	GLY	0	-0.023	0.003	18.949	0.177	0.177	0.000	0.000	0.000
256	A	259	ILE	0	-0.028	0.002	18.525	0.391	0.391	0.000	0.000	0.000
257	A	260	ALA	0	0.073	0.062	21.492	-0.223	-0.223	0.000	0.000	0.000
258	A	261	VAL	0	0.081	0.039	21.176	-0.196	-0.196	0.000	0.000	0.000
259	A	262	LEU	0	-0.021	-0.024	22.482	-0.238	-0.238	0.000	0.000	0.000
260	A	263	ASP	-1	-0.829	-0.918	23.995	-10.074	-10.074	0.000	0.000	0.000
261	A	264	MET	0	-0.010	0.012	16.481	-0.183	-0.183	0.000	0.000	0.000
262	A	265	CYS	0	-0.068	-0.028	20.600	-0.280	-0.280	0.000	0.000	0.000
263	A	266	ALA	0	-0.003	0.007	22.498	0.013	0.013	0.000	0.000	0.000
264	A	267	SER	0	0.007	0.010	19.725	-0.175	-0.175	0.000	0.000	0.000
265	A	268	LEU	0	0.040	0.020	17.760	-0.196	-0.196	0.000	0.000	0.000
266	A	269	LYS	1	0.886	0.942	20.370	9.938	9.938	0.000	0.000	0.000
267	A	270	GLU	-1	-0.916	-0.958	23.270	-11.032	-11.032	0.000	0.000	0.000
268	A	271	LEU	0	0.009	-0.003	16.719	-0.096	-0.096	0.000	0.000	0.000
269	A	272	LEU	0	-0.045	-0.011	19.530	-0.204	-0.204	0.000	0.000	0.000
270	A	273	GLN	0	-0.047	0.030	21.772	0.501	0.501	0.000	0.000	0.000
271	A	274	ASN	0	-0.018	-0.004	22.989	0.492	0.492	0.000	0.000	0.000
272	A	275	GLY	0	0.001	0.010	19.779	-0.088	-0.088	0.000	0.000	0.000
273	A	276	MET	0	0.016	-0.003	13.011	-0.040	-0.040	0.000	0.000	0.000
274	A	277	ASN	0	-0.053	-0.018	18.420	-0.207	-0.207	0.000	0.000	0.000
275	A	278	GLY	0	0.020	0.008	18.708	0.162	0.162	0.000	0.000	0.000
276	A	279	ARG	1	0.869	0.949	16.334	13.804	13.804	0.000	0.000	0.000
277	A	280	THR	0	-0.056	-0.034	10.962	-1.088	-1.088	0.000	0.000	0.000
278	A	281	NME	0	0.049	0.034	10.028	0.742	0.742	0.000	0.000	0.000
279	A	283	ACE	0	0.044	0.015	6.955	0.172	0.172	0.000	0.000	0.000
280	A	284	SER	0	-0.027	-0.025	6.837	-2.706	-2.706	0.000	0.000	0.000
281	A	285	ALA	0	0.053	0.027	9.177	1.717	1.717	0.000	0.000	0.000
282	A	286	LEU	0	-0.031	-0.016	11.232	1.431	1.431	0.000	0.000	0.000
283	A	287	LEU	0	-0.009	-0.007	11.289	-0.836	-0.836	0.000	0.000	0.000
284	A	288	GLU	-1	-0.846	-0.924	7.301	-27.112	-27.112	0.000	0.000	0.000
285	A	289	ASP	-1	-0.758	-0.860	10.350	-17.222	-17.222	0.000	0.000	0.000
286	A	290	GLU	-1	-0.832	-0.924	9.334	-20.633	-20.633	0.000	0.000	0.000
287	A	291	PHE	0	-0.011	-0.004	3.815	-2.802	-2.424	0.005	-0.082	-0.301
288	A	292	THR	0	-0.015	0.004	9.426	1.671	1.671	0.000	0.000	0.000
289	A	293	PRO	0	0.028	-0.017	11.455	-0.608	-0.608	0.000	0.000	0.000
290	A	294	PHE	0	-0.060	-0.024	13.494	0.426	0.426	0.000	0.000	0.000
291	A	295	ASP	-1	-0.797	-0.891	8.537	-21.773	-21.773	0.000	0.000	0.000
292	A	296	VAL	0	-0.125	-0.054	8.567	-1.161	-1.161	0.000	0.000	0.000
293	A	297	VAL	-1	-0.958	-0.967	9.575	-19.194	-19.194	0.000	0.000	0.000
294	A	302	HOH	0	-0.016	-0.049	17.168	0.012	0.012	0.000	0.000	0.000
295	A	304	HOH	0	-0.019	-0.024	38.526	-0.070	-0.070	0.000	0.000	0.000
296	A	307	HOH	0	-0.007	-0.037	28.825	-0.056	-0.056	0.000	0.000	0.000
297	A	310	HOH	0	-0.022	-0.029	41.274	-0.086	-0.086	0.000	0.000	0.000
298	A	314	HOH	0	-0.016	-0.021	12.319	-0.622	-0.622	0.000	0.000	0.000
299	A	315	HOH	0	-0.047	-0.043	32.034	-0.017	-0.017	0.000	0.000	0.000
300	A	317	HOH	0	-0.061	-0.056	23.182	-0.067	-0.067	0.000	0.000	0.000
301	A	321	HOH	0	-0.063	-0.052	31.475	0.118	0.118	0.000	0.000	0.000
302	A	322	HOH	0	-0.037	-0.030	43.470	-0.039	-0.039	0.000	0.000	0.000
303	A	326	HOH	0	0.006	0.013	25.710	-0.002	-0.002	0.000	0.000	0.000
304	A	329	HOH	0	-0.009	-0.024	25.739	0.129	0.129	0.000	0.000	0.000
305	A	333	HOH	0	-0.013	-0.016	24.245	-0.071	-0.071	0.000	0.000	0.000
306	A	334	HOH	0	-0.048	-0.030	16.961	0.148	0.148	0.000	0.000	0.000
307	A	337	HOH	0	-0.002	-0.023	33.840	-0.072	-0.072	0.000	0.000	0.000
308	A	338	HOH	0	-0.009	-0.023	19.626	0.118	0.118	0.000	0.000	0.000
309	A	339	HOH	0	-0.029	-0.031	30.931	0.046	0.046	0.000	0.000	0.000
310	A	341	HOH	0	-0.019	-0.004	38.834	0.061	0.061	0.000	0.000	0.000
311	A	343	HOH	0	0.016	0.017	24.995	0.149	0.149	0.000	0.000	0.000
312	A	344	HOH	0	-0.028	-0.023	37.704	0.080	0.080	0.000	0.000	0.000
313	A	345	HOH	0	-0.040	-0.024	16.020	0.293	0.293	0.000	0.000	0.000
314	A	346	HOH	0	-0.035	-0.035	31.321	0.024	0.024	0.000	0.000	0.000
315	A	347	HOH	0	-0.017	-0.012	29.633	-0.042	-0.042	0.000	0.000	0.000
316	A	351	HOH	0	0.010	-0.004	10.519	-0.484	-0.484	0.000	0.000	0.000
317	A	355	HOH	0	0.011	0.011	19.114	-0.104	-0.104	0.000	0.000	0.000
318	A	357	HOH	0	-0.015	-0.006	16.366	0.404	0.404	0.000	0.000	0.000
319	A	361	HOH	0	-0.049	-0.028	33.686	-0.086	-0.086	0.000	0.000	0.000
320	A	363	HOH	0	-0.019	-0.006	14.291	0.208	0.208	0.000	0.000	0.000
321	A	365	HOH	0	0.034	0.024	31.477	-0.052	-0.052	0.000	0.000	0.000
322	A	367	HOH	0	0.003	-0.009	34.105	0.047	0.047	0.000	0.000	0.000
323	A	369	HOH	0	0.044	0.027	32.788	-0.096	-0.096	0.000	0.000	0.000
324	A	371	HOH	0	0.016	0.016	20.556	-0.259	-0.259	0.000	0.000	0.000
325	A	384	HOH	0	0.010	0.004	30.662	-0.050	-0.050	0.000	0.000	0.000
326	A	385	HOH	0	-0.002	-0.005	36.316	0.035	0.035	0.000	0.000	0.000
327	A	389	HOH	0	-0.020	-0.015	27.796	0.024	0.024	0.000	0.000	0.000
328	A	390	HOH	0	-0.027	-0.031	39.694	-0.042	-0.042	0.000	0.000	0.000
329	A	401	HOH	0	0.014	0.014	27.425	-0.087	-0.087	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG )