FMO DATABASE

FMODB ID: GQGV1

Calculation Name: 6XB0-A-Xray170

Preferred Name:

Target Type:

Ligand Name: s-hydroperoxycysteine

ligand 3-letter code: 2CO

PDB ID: 6XB0

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

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	321
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4355270.758927
FMO2-HF: Nuclear repulsion	4231914.774502
FMO2-HF: Total energy	-123355.984424
FMO2-MP2: Total energy	-123703.054756

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: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.
-6.003	-1.569	0.525	-2.395	-2.565	-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 : 0 / q_Mulliken : -0.003 / q_NPA : 0.006

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	PHE	0	0.004	-0.007	3.799	-3.039	-0.830	-0.006	-1.219	-0.984	0.006
4	A	4	ARG	1	0.929	0.949	6.566	1.122	1.122	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.833	0.900	9.824	0.257	0.257	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.038	0.002	8.424	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.020	13.400	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.018	15.709	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.002	16.330	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.004	-0.036	18.848	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.028	22.300	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.856	0.930	22.881	0.259	0.259	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.014	25.414	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.893	24.421	-0.232	-0.232	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.114	-0.051	28.392	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.001	-0.003	30.472	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.006	30.616	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.002	33.459	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.021	0.006	37.102	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.015	39.448	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.024	42.241	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	0.008	45.360	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.007	48.376	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.018	49.280	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	0.003	44.090	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.022	40.875	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.062	-0.027	38.831	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.037	-0.015	34.886	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	-0.003	36.896	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.002	31.718	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.019	35.281	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.004	32.332	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.874	36.333	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.897	-0.947	38.867	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.041	-0.019	40.339	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	0.000	39.198	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.016	0.011	37.133	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.001	38.055	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.027	0.012	37.796	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.905	40.437	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.074	-0.046	39.830	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.030	0.017	43.221	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.046	-0.032	44.835	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.024	47.086	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.027	0.022	48.032	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.023	47.729	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.916	-0.949	48.702	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.819	-0.919	50.482	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.004	43.660	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.020	0.023	47.837	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.088	-0.034	50.020	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.044	47.868	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.042	0.021	51.155	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.034	45.661	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.883	-0.943	50.957	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.875	-0.938	53.489	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.092	-0.061	51.209	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.030	50.095	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.017	53.100	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.877	0.947	56.322	0.042	0.042	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.865	0.954	51.611	0.051	0.051	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.039	0.012	54.620	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.019	51.553	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.021	0.008	51.171	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.046	-0.017	52.453	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.001	46.842	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.008	45.988	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.012	41.627	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.007	41.712	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.013	38.114	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.006	37.991	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.022	38.633	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.005	40.166	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.007	42.691	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.014	0.004	40.774	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.961	0.988	45.327	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.014	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.044	48.715	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.009	49.590	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.041	-0.021	48.021	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	-0.001	47.109	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.037	0.032	46.362	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.022	41.717	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.017	41.832	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	-0.005	40.826	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.015	-0.002	38.358	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	-0.007	41.675	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.947	41.834	0.069	0.069	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.013	43.197	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.928	0.977	43.876	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.008	42.660	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.944	45.832	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.019	42.296	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	-0.005	40.433	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.024	34.286	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.003	36.818	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.884	0.939	30.891	0.150	0.150	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	0.012	31.754	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.001	28.355	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.919	0.952	28.699	0.156	0.156	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.042	28.752	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.976	27.943	0.154	0.154	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.018	30.692	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.013	27.576	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.906	30.875	0.083	0.083	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.021	26.051	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.019	-0.006	27.614	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.006	-0.011	26.983	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	0.013	24.056	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.014	-0.004	22.220	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.047	17.916	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.014	21.034	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.004	19.328	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.010	21.672	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.005	24.092	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.024	0.029	26.028	0.019	0.019	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.018	0.007	28.428	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.022	-0.021	30.956	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.004	34.657	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	35.267	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.016	32.810	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.012	27.280	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.048	-0.020	28.404	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.005	24.280	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.006	19.660	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.008	19.798	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.058	0.044	16.650	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.047	-0.004	19.354	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.018	21.146	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.019	22.772	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.757	0.849	23.018	0.110	0.110	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.015	26.801	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.009	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.028	31.184	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	-0.015	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.026	0.008	26.753	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.906	0.948	25.609	0.099	0.099	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.023	25.598	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.022	26.528	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.015	28.219	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.043	31.500	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.007	-0.011	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.076	0.035	37.509	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.041	-0.012	32.639	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	2CO	0	-0.008	0.003	34.003	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.046	0.005	35.528	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.010	30.087	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.001	28.448	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.019	26.165	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.034	21.883	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.004	20.923	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.017	20.072	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.954	-0.965	20.261	-0.235	-0.235	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.027	20.325	0.025	0.025	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.768	-0.900	21.420	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.096	-0.039	24.467	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.003	24.744	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.018	25.483	0.025	0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.009	26.554	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.029	0.014	26.604	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.023	28.548	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.039	30.377	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.050	0.028	31.710	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.780	0.897	33.452	0.096	0.096	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.051	0.022	36.003	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.868	-0.924	34.437	-0.092	-0.092	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.006	36.073	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	-0.004	37.710	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.021	36.132	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.027	34.489	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.052	-0.010	31.024	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.017	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.024	32.242	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.000	-0.017	33.948	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.051	-0.019	34.728	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.744	-0.854	33.099	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.032	32.066	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.968	35.415	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.017	-0.003	37.727	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.007	-0.014	38.064	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	-0.009	36.868	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.027	30.844	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.011	34.894	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.020	36.690	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	-0.006	35.209	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.013	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.761	-0.857	41.737	-0.066	-0.066	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.912	0.929	43.019	0.045	0.045	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.025	-0.007	44.190	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.010	-0.013	44.651	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	-0.008	44.074	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.003	40.887	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.018	0.005	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.020	0.012	35.200	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.000	36.543	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.011	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.853	-0.913	28.557	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.044	-0.066	29.350	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	-0.002	23.177	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.004	22.335	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.057	21.868	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.004	20.423	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.015	18.206	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.019	16.920	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.009	16.615	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	14.777	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.018	0.008	12.144	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.002	11.741	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.032	12.119	0.052	0.052	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.016	8.461	0.041	0.041	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.006	7.348	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.005	7.834	0.193	0.193	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.021	5.420	0.181	0.181	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.040	2.763	-3.382	-1.165	0.531	-1.169	-1.580	-0.013
215	A	215	GLY	0	-0.038	-0.009	4.402	0.889	0.897	0.000	-0.007	-0.001	0.000
216	A	216	ASP	-1	-0.847	-0.917	7.032	0.592	0.592	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.965	0.959	8.516	-0.886	-0.886	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.038	12.590	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.006	-0.008	12.369	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.007	14.100	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.010	17.760	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.907	0.936	21.131	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.021	-0.004	24.275	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	0.017	24.449	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.067	-0.037	26.183	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.008	-0.016	28.627	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.024	27.716	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.001	30.189	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.856	-0.908	31.762	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.054	-0.023	24.529	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.045	0.010	29.253	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.001	0.008	30.950	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.005	28.627	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	0.000	27.720	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.000	29.194	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.936	0.988	32.385	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.031	28.360	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.017	0.000	29.198	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.007	22.104	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.880	26.875	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.031	27.765	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.016	23.558	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.001	27.657	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.026	-0.005	27.440	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.849	-0.919	27.361	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	-0.014	23.855	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.017	22.780	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.921	22.868	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.076	-0.035	19.930	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.020	17.556	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.025	18.276	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.014	16.452	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.008	0.008	12.021	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.024	0.005	14.811	0.037	0.037	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.015	17.513	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.019	9.541	0.064	0.064	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.037	11.483	0.055	0.055	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.020	13.874	0.036	0.036	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.004	14.471	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.029	18.058	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.025	20.268	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.011	21.507	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.815	-0.903	21.186	0.092	0.092	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.005	14.504	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.045	-0.024	19.754	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.014	22.826	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.010	0.001	19.071	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.002	0.002	20.051	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.960	0.980	21.483	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.923	-0.980	23.472	0.072	0.072	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.007	18.014	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.018	22.676	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.093	-0.033	25.419	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.025	-0.008	25.356	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.021	24.180	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.011	16.710	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.026	20.886	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.011	22.045	0.011	0.011	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.912	0.974	17.177	-0.205	-0.205	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.012	14.390	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.010	0.002	11.902	0.062	0.062	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	-0.004	6.744	-0.088	-0.088	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.006	9.953	-0.105	-0.105	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.006	12.396	-0.058	-0.058	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.001	15.364	0.045	0.045	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.012	18.201	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.003	17.622	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.808	-0.886	15.067	-0.204	-0.204	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.745	-0.853	17.501	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.762	-0.850	17.933	-0.216	-0.216	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.007	12.186	-0.057	-0.057	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	0.017	15.688	0.042	0.042	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.058	0.000	15.228	-0.047	-0.047	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.009	14.706	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.820	-0.869	13.695	-0.424	-0.424	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.008	9.755	-0.137	-0.137	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.015	0.013	9.703	-0.117	-0.117	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.961	0.977	10.777	0.371	0.371	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.008	-0.008	6.766	-0.380	-0.380	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.063	-0.037	5.841	-0.502	-0.502	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.031	-0.004	6.887	0.277	0.277	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.030	0.005	8.880	0.060	0.060	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.035	-0.019	9.323	0.128	0.128	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.032	-0.011	12.902	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.065	-0.050	15.020	0.042	0.042	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.905	-0.946	18.584	-0.298	-0.298	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.021	-0.025	22.806	0.005	0.005	0.000	0.000	0.000	0.000
308	A	516	HOH	0	0.007	0.024	29.034	0.003	0.003	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.003	-0.022	29.099	0.002	0.002	0.000	0.000	0.000	0.000
310	A	531	HOH	0	-0.017	-0.020	24.206	0.002	0.002	0.000	0.000	0.000	0.000
311	A	535	HOH	0	-0.015	-0.016	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	537	HOH	0	-0.024	-0.032	15.955	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	539	HOH	0	-0.008	0.003	11.807	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	542	HOH	0	-0.014	-0.016	13.757	-0.040	-0.040	0.000	0.000	0.000	0.000
315	A	548	HOH	0	-0.010	-0.026	16.354	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	553	HOH	0	0.020	0.018	32.283	0.003	0.003	0.000	0.000	0.000	0.000
317	A	561	HOH	0	0.035	0.027	41.389	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	571	HOH	0	-0.004	-0.013	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	596	HOH	0	0.017	0.013	25.235	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	604	HOH	0	0.006	-0.003	43.397	0.001	0.001	0.000	0.000	0.000	0.000
321	A	613	HOH	0	0.017	0.007	18.643	0.012	0.012	0.000	0.000	0.000	0.000

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