FMO DATABASE

FMODB ID: 3QQ9L

Calculation Name: 7NTS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 7NTS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-18

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	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	329
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4377149.350469
FMO2-HF: Nuclear repulsion	4253637.058472
FMO2-HF: Total energy	-123512.291996
FMO2-MP2: Total energy	-123860.036385

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.
-7.072	-3.172	0.443	-2.156	-2.186	-0.005

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 : -0.006 / q_NPA : 0.000

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	0.017	-0.003	3.781	-2.841	-0.971	0.001	-1.049	-0.822	0.005
4	A	4	ARG	1	0.932	0.954	6.416	1.597	1.597	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.867	0.946	9.772	0.489	0.489	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.004	8.642	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.024	13.576	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.008	15.616	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.019	-0.013	16.263	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.020	18.724	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.032	22.261	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.824	0.902	21.847	0.419	0.419	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.028	25.163	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.908	24.148	-0.319	-0.319	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.059	-0.021	28.275	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.018	30.138	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.058	0.011	30.366	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.001	33.243	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.004	-0.004	36.856	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.012	39.274	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.011	-0.015	42.020	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.012	45.070	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.004	0.007	48.041	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.014	49.080	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	-0.006	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.009	40.663	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.014	38.581	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.055	-0.034	34.719	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.015	36.731	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.002	31.204	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.012	-0.011	35.031	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.003	31.977	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.763	-0.861	36.048	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.865	-0.912	38.599	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.009	40.124	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.005	38.681	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	-0.016	36.827	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	-0.001	37.751	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.030	0.019	37.727	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.905	40.319	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.061	-0.056	39.560	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.017	42.915	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.036	44.486	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.030	46.716	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.015	-0.006	47.423	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.017	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.927	-0.958	47.976	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.790	-0.875	50.103	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.002	0.005	43.285	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.023	47.716	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.102	-0.071	49.913	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.043	47.766	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.015	51.059	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.037	45.534	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.857	-0.937	50.756	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.891	-0.937	53.283	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.069	-0.048	51.160	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.007	-0.006	49.646	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.008	52.860	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.941	56.032	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.958	51.023	0.082	0.082	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	0.002	54.170	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.059	0.029	51.024	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.045	0.041	50.650	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.017	51.986	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.004	46.546	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.020	0.003	46.769	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.018	41.334	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.055	-0.026	40.885	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.032	38.213	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.021	37.132	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.023	37.941	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.003	-0.002	41.224	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.019	0.028	42.578	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.009	40.465	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.965	45.077	0.087	0.087	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.012	46.138	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.058	-0.044	48.425	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.014	49.105	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.013	47.679	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	0.004	46.809	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.021	46.048	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.024	41.263	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.015	41.736	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.005	40.730	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.016	38.156	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.019	41.548	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.952	41.433	0.110	0.110	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.015	42.856	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.922	43.540	0.101	0.101	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.009	42.245	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.952	45.493	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.019	41.885	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.000	40.055	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.005	33.917	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.004	36.585	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.863	0.932	31.464	0.181	0.181	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	0.001	31.407	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	0.000	28.044	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.871	0.910	27.929	0.249	0.249	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.055	28.592	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.922	0.962	26.691	0.272	0.272	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.015	30.428	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.010	27.520	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.886	30.930	0.150	0.150	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.026	26.039	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.057	0.019	27.347	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.005	27.003	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.002	24.031	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.056	-0.022	20.516	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.042	-0.045	18.107	0.027	0.027	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.004	21.083	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.015	19.354	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.003	21.613	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.015	23.864	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.035	25.886	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	-0.011	28.217	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.018	30.607	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.018	0.014	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.011	0.003	35.211	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.018	32.616	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.030	-0.007	27.296	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.095	-0.029	28.062	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.005	23.924	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.010	19.509	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.013	0.010	19.685	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.015	16.686	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.008	19.388	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	0.007	21.189	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.002	0.023	22.872	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.760	0.841	22.878	0.225	0.225	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.049	0.018	26.632	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.072	-0.011	29.601	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.018	31.108	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.011	31.050	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.020	-0.012	26.715	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.913	0.952	25.630	0.198	0.198	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.002	25.352	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.042	-0.029	26.462	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.017	28.189	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.052	0.043	31.490	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.053	0.017	34.556	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.024	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.037	-0.026	32.420	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CSO	0	-0.005	0.014	33.745	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.011	35.324	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.048	-0.022	29.870	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.022	28.332	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.022	26.011	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.034	21.769	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.001	-0.015	20.859	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.009	19.923	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.961	19.956	-0.375	-0.375	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.050	0.017	19.688	0.051	0.051	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.788	-0.897	21.007	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	-0.008	24.079	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.003	24.419	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.009	25.266	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.006	26.328	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.004	26.611	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.010	28.498	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.040	30.351	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.022	0.013	31.662	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.002	0.003	33.439	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.010	0.014	36.017	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.866	-0.912	34.175	-0.153	-0.153	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.011	35.977	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	0.002	37.592	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.024	35.866	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.019	34.459	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.005	30.746	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.022	-0.026	30.407	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.017	32.235	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.004	33.897	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	0.001	34.656	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.706	-0.838	33.053	-0.172	-0.172	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.009	31.766	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.972	35.331	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	-0.007	37.629	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.016	-0.013	37.948	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.011	36.758	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.015	30.862	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.009	34.749	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.024	36.564	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.002	34.903	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.022	39.930	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.794	41.598	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.888	0.949	42.886	0.079	0.079	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.000	44.095	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.001	-0.016	44.667	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.015	-0.002	44.164	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.008	40.736	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.002	39.671	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.014	34.676	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.005	36.402	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.011	32.573	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.836	-0.888	28.300	-0.185	-0.185	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.037	29.065	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.000	0.000	22.816	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.008	22.110	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.029	21.585	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.009	20.402	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.014	-0.019	18.050	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.019	16.716	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.006	16.523	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.023	14.811	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.005	11.993	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.025	0.014	11.775	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.033	12.410	0.042	0.042	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.012	8.434	0.032	0.032	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.006	7.408	-0.168	-0.168	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	0.000	7.947	0.170	0.170	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.021	5.353	0.244	0.244	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.035	2.890	-3.433	-1.441	0.443	-1.095	-1.339	-0.010
215	A	215	GLY	0	-0.019	-0.001	4.552	0.695	0.733	-0.001	-0.012	-0.025	0.000
216	A	216	ASP	-1	-0.875	-0.936	7.113	0.328	0.328	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.973	9.307	-0.711	-0.711	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.025	12.424	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.005	12.286	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.004	14.150	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.007	0.001	17.725	0.025	0.025	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.955	21.489	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.015	24.147	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.005	24.443	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.040	26.303	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.012	28.763	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.090	0.040	27.249	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.005	30.112	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.876	31.197	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.015	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	-0.003	29.344	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	0.017	31.013	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.011	28.917	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.003	28.116	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.003	29.318	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.905	0.970	32.273	0.033	0.033	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.028	28.187	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.004	29.115	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	-0.003	22.496	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.893	26.644	-0.130	-0.130	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.025	-0.003	27.700	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.004	23.427	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	27.401	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.034	27.228	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.916	27.227	-0.137	-0.137	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	-0.003	23.675	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.012	22.627	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.902	22.773	-0.127	-0.127	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.034	20.018	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.051	-0.021	17.492	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.032	18.261	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.021	16.600	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.013	12.074	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.033	-0.021	14.716	0.039	0.039	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.018	17.381	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.026	-0.006	10.850	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.075	-0.065	11.503	0.070	0.070	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.021	0.029	13.976	0.057	0.057	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.007	14.883	0.021	0.021	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.052	18.393	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.075	0.028	20.191	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.018	21.472	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.787	-0.875	21.343	0.015	0.015	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.031	0.009	14.887	0.020	0.020	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.042	-0.023	20.027	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.016	23.066	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.010	19.130	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.002	20.271	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.849	0.927	21.585	0.017	0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.843	-0.939	23.416	0.020	0.020	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.008	17.858	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.020	22.477	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.097	-0.043	25.345	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.051	24.876	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.032	23.985	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.021	16.412	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.099	-0.047	20.726	0.028	0.028	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.009	21.798	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.961	16.892	-0.125	-0.125	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.002	13.434	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.001	11.941	0.079	0.079	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.027	-0.009	6.801	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.006	9.813	-0.115	-0.115	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.011	12.210	0.016	0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	0.000	15.184	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.010	18.057	0.022	0.022	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.020	17.474	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.825	-0.887	14.531	-0.395	-0.395	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.819	17.213	-0.279	-0.279	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.813	-0.905	17.736	-0.374	-0.374	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.014	11.904	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.019	15.679	0.043	0.043	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.008	15.254	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.034	0.022	14.798	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.814	13.806	-0.701	-0.701	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.007	9.809	-0.196	-0.196	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.025	9.903	-0.198	-0.198	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.881	0.961	10.977	0.651	0.651	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.028	7.199	-0.467	-0.467	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.042	6.121	-0.637	-0.637	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.065	-0.047	6.857	0.094	0.094	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.012	8.485	0.111	0.111	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.026	9.006	0.204	0.204	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.010	-0.003	12.773	-0.089	-0.089	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.916	-0.948	14.874	-0.410	-0.410	0.000	0.000	0.000	0.000
306	A	525	HOH	0	-0.007	-0.026	29.038	0.002	0.002	0.000	0.000	0.000	0.000
307	A	552	HOH	0	-0.028	-0.036	47.075	0.001	0.001	0.000	0.000	0.000	0.000
308	A	556	HOH	0	-0.021	-0.033	16.086	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	562	HOH	0	-0.018	-0.015	23.749	0.011	0.011	0.000	0.000	0.000	0.000
310	A	574	HOH	0	-0.014	-0.009	50.402	0.000	0.000	0.000	0.000	0.000	0.000
311	A	584	HOH	0	-0.044	-0.033	28.795	0.000	0.000	0.000	0.000	0.000	0.000
312	A	587	HOH	0	-0.009	-0.026	55.426	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	596	HOH	0	-0.003	-0.002	48.842	0.000	0.000	0.000	0.000	0.000	0.000
314	A	597	HOH	0	-0.041	-0.040	41.065	0.001	0.001	0.000	0.000	0.000	0.000
315	A	599	HOH	0	-0.005	-0.003	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	602	HOH	0	-0.016	-0.025	33.437	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	609	HOH	0	-0.021	-0.017	26.646	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	610	HOH	0	-0.011	-0.048	43.203	0.001	0.001	0.000	0.000	0.000	0.000
319	A	611	HOH	0	-0.003	0.000	37.967	0.002	0.002	0.000	0.000	0.000	0.000
320	A	618	HOH	0	-0.006	-0.003	14.001	-0.062	-0.062	0.000	0.000	0.000	0.000
321	A	622	HOH	0	-0.021	-0.042	16.164	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	632	HOH	0	-0.001	-0.007	41.728	0.000	0.000	0.000	0.000	0.000	0.000
323	A	638	HOH	0	0.004	-0.007	41.351	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	655	HOH	0	0.003	-0.007	33.303	0.000	0.000	0.000	0.000	0.000	0.000
325	A	667	HOH	0	-0.011	-0.013	12.228	-0.067	-0.067	0.000	0.000	0.000	0.000
326	A	668	HOH	0	0.034	0.020	24.934	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	679	HOH	0	0.009	0.001	25.154	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	680	HOH	0	0.030	0.023	53.302	0.000	0.000	0.000	0.000	0.000	0.000
329	A	690	HOH	0	-0.014	-0.017	17.853	0.019	0.019	0.000	0.000	0.000	0.000

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