FMO DATABASE

FMODB ID: LLKL9

Calculation Name: 7JPY-A-Xray89

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 7JPY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4446457.371662
FMO2-HF: Nuclear repulsion	4321959.913201
FMO2-HF: Total energy	-124497.458461
FMO2-MP2: Total energy	-124847.869382

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.
-4.305	-0.415	0.722	-2.208	-2.404	-0.008

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 : -0.008 / q_NPA : 0.004

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	0.009	-0.004	3.807	-2.546	-0.397	-0.016	-1.179	-0.954	0.006
4	A	4	ARG	1	0.912	0.944	6.744	1.456	1.456	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.879	0.948	9.795	0.337	0.337	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.006	8.403	0.057	0.057	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.049	0.038	13.175	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.007	15.620	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.009	16.114	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.024	18.576	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.025	21.963	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.808	0.886	22.960	0.253	0.253	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.017	25.159	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.910	23.806	-0.265	-0.265	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.076	-0.027	28.014	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.025	-0.015	30.126	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.022	30.154	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.009	33.037	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.008	36.672	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.010	39.032	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.018	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.002	44.973	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	0.003	47.912	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.017	-0.025	48.806	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.016	43.604	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.015	-0.019	40.492	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.064	-0.030	38.356	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.027	34.545	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.005	36.571	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	0.001	31.133	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.013	34.950	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.001	32.007	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.765	-0.865	36.105	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.888	-0.944	38.652	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.004	40.030	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.007	38.695	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.019	36.616	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	-0.003	37.527	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.021	37.313	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.859	0.914	39.915	0.070	0.070	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.047	-0.050	39.463	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.010	42.626	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.032	44.247	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.026	46.654	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.024	47.689	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.039	-0.007	47.768	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.957	-0.975	48.807	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.744	-0.841	50.180	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.025	0.016	43.300	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	0.017	47.556	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.103	-0.055	49.831	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.037	47.583	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.004	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.051	-0.024	45.274	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.810	-0.892	50.303	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.927	52.858	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.095	-0.057	50.720	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.020	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.008	52.183	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.950	55.450	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.844	0.951	50.640	0.060	0.060	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	-0.003	53.962	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.024	51.049	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.040	0.031	50.698	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.051	-0.024	51.952	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.008	46.589	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.022	-0.009	46.672	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.006	41.159	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.006	40.659	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.026	0.014	37.772	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.002	37.328	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	-0.013	37.838	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.049	-0.014	39.584	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	-0.004	41.886	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.027	40.151	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.880	0.946	44.708	0.067	0.067	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.013	46.077	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.065	-0.046	48.383	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.009	49.088	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.039	-0.018	47.550	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.001	46.543	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.015	45.613	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.021	-0.006	41.028	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.015	41.380	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.007	0.015	40.349	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	0.006	37.717	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.020	41.108	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.941	41.159	0.073	0.073	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.011	42.781	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.941	43.517	0.071	0.071	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	-0.004	42.170	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.837	-0.930	45.467	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.007	41.776	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	0.001	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.021	33.965	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.003	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.943	31.413	0.148	0.148	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.005	0.007	31.387	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.017	0.005	28.058	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.978	0.983	28.693	0.140	0.140	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.046	28.530	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.886	0.933	26.206	0.168	0.168	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.028	0.020	30.193	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.006	27.622	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.899	30.479	0.087	0.087	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.019	25.562	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.008	-0.010	27.119	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.024	0.014	26.729	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.007	24.235	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.014	0.020	22.155	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.046	17.938	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.003	20.905	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.023	18.970	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.010	21.223	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.006	23.603	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.040	0.041	25.714	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.006	28.051	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.012	30.479	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.007	34.295	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.017	35.054	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.023	32.528	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.023	27.239	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.016	27.956	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	-0.001	23.835	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.002	19.310	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.020	0.019	19.290	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.030	0.021	16.420	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.005	19.065	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.017	20.983	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.015	22.622	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.711	0.825	23.315	0.127	0.127	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.014	26.663	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	0.016	29.622	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.009	30.908	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.015	30.995	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.001	26.591	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.931	0.965	25.748	0.121	0.121	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.012	25.438	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.022	26.328	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.020	28.071	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.047	31.303	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.020	34.221	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.033	0.019	36.923	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.009	0.001	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.046	-0.015	33.440	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.014	35.036	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.022	29.594	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.013	-0.003	28.185	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.036	-0.027	25.649	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.032	21.692	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.020	-0.015	20.354	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.018	19.663	0.025	0.025	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.963	19.808	-0.211	-0.211	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.006	-0.020	19.957	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.857	-0.925	21.147	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.065	-0.015	24.304	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	-0.008	24.375	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.010	25.075	0.027	0.027	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.024	26.061	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.002	0.015	26.198	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.022	28.086	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.038	29.943	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.015	31.292	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.015	0.009	33.079	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.005	0.019	35.723	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.848	-0.909	34.226	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.002	36.093	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.001	37.711	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.030	36.293	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.023	34.676	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.060	-0.020	31.151	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.018	-0.020	30.363	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.030	0.011	32.140	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.003	33.421	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	0.001	34.291	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.756	-0.851	32.664	-0.107	-0.107	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.020	31.342	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.922	-0.938	34.945	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.008	37.223	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.029	37.546	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.024	-0.001	36.469	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.078	-0.019	30.471	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.073	0.030	34.606	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.009	36.397	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.001	34.847	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.048	0.028	39.991	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.790	41.374	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.901	0.946	42.717	0.052	0.052	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.004	44.006	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.012	44.550	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.021	-0.007	43.918	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.001	40.936	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.010	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.057	0.029	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.011	36.780	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.023	-0.017	34.070	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.790	-0.878	28.811	-0.095	-0.095	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.043	29.259	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.013	23.018	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.006	22.360	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.028	21.769	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.038	0.012	20.536	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.008	18.309	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.018	16.869	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.010	16.495	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.020	15.000	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.001	12.211	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.008	11.707	0.023	0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.028	12.047	0.062	0.062	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.016	8.561	0.066	0.066	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.025	-0.017	7.225	0.032	0.032	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.017	-0.006	8.051	0.235	0.235	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.017	5.168	0.200	0.200	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.045	2.615	-2.963	-1.202	0.739	-1.025	-1.475	-0.014
215	A	215	GLY	0	0.001	0.013	4.531	1.019	0.999	-0.001	-0.004	0.025	0.000
216	A	216	ASP	-1	-0.874	-0.935	7.560	0.348	0.348	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.009	0.982	10.031	-0.751	-0.751	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.064	-0.034	12.921	-0.079	-0.079	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.002	-0.004	12.492	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.004	14.095	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	0.000	17.818	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.893	0.948	21.507	-0.132	-0.132	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.021	24.363	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	-0.001	24.414	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.044	25.890	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.007	-0.001	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.035	27.673	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.009	29.929	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.889	30.942	0.040	0.040	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.016	24.018	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.007	29.050	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	0.008	30.786	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.014	28.368	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.004	28.051	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.004	-0.001	29.205	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.969	32.367	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.023	28.220	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.005	29.055	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.009	22.416	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.890	26.640	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	0.009	27.631	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.010	23.508	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.005	27.443	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.029	27.194	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.841	-0.912	27.089	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	0.001	23.830	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.016	22.746	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.913	22.710	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.027	19.962	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.048	-0.023	17.451	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	18.277	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.017	16.444	0.023	0.023	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.012	12.049	0.019	0.019	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.024	14.552	0.045	0.045	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.022	17.078	0.030	0.030	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.054	-0.023	9.745	0.048	0.048	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.019	-0.032	11.042	0.056	0.056	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.021	13.537	0.037	0.037	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.008	14.344	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.055	17.870	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.024	19.976	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.006	21.196	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.788	-0.881	20.886	0.116	0.116	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.035	0.003	14.434	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.025	19.629	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.021	22.691	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.010	19.150	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	-0.001	20.027	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.932	21.518	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.863	-0.948	23.614	0.072	0.072	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.008	18.141	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.010	22.798	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.103	-0.045	25.516	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.048	25.665	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.025	24.608	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	-0.010	17.522	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.051	21.317	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.020	22.676	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.908	0.976	17.652	-0.187	-0.187	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.007	14.426	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.033	-0.004	12.381	0.072	0.072	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.013	6.944	-0.082	-0.082	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.035	-0.007	10.371	-0.128	-0.128	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.012	12.940	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.010	15.792	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.014	18.458	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.002	17.827	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.796	-0.878	14.883	-0.238	-0.238	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.746	-0.832	17.443	-0.131	-0.131	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.860	17.967	-0.249	-0.249	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.019	11.925	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.012	-0.018	15.854	0.046	0.046	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	-0.001	15.260	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.000	14.649	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.751	-0.815	13.653	-0.416	-0.416	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.006	9.945	-0.131	-0.131	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.006	9.606	-0.103	-0.103	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.847	0.946	10.459	0.492	0.492	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.021	-0.008	6.555	-0.361	-0.361	0.000	0.000	0.000	0.000
300	A	300	CSO	0	-0.006	0.011	5.696	-0.501	-0.501	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.096	-0.091	6.740	0.235	0.235	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.010	8.349	0.069	0.069	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.018	-0.005	9.280	0.094	0.094	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.041	-0.016	12.731	-0.068	-0.068	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.039	-0.036	14.880	0.039	0.039	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.787	-0.855	18.389	-0.229	-0.229	0.000	0.000	0.000	0.000
307	A	410	HOH	0	-0.063	-0.054	35.352	0.001	0.001	0.000	0.000	0.000	0.000
308	A	423	HOH	0	-0.013	-0.029	28.897	0.003	0.003	0.000	0.000	0.000	0.000
309	A	424	HOH	0	-0.014	-0.031	22.767	0.008	0.008	0.000	0.000	0.000	0.000
310	A	426	HOH	0	0.003	-0.003	37.310	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	434	HOH	0	-0.003	-0.002	17.572	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	441	HOH	0	-0.023	-0.025	24.598	0.003	0.003	0.000	0.000	0.000	0.000
313	A	451	HOH	0	-0.020	-0.018	39.718	0.001	0.001	0.000	0.000	0.000	0.000
314	A	464	HOH	0	-0.023	-0.022	41.201	0.001	0.001	0.000	0.000	0.000	0.000
315	A	469	HOH	0	-0.023	-0.042	16.394	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	472	HOH	0	-0.003	0.001	15.258	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	473	HOH	0	-0.020	-0.030	33.154	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	474	HOH	0	-0.063	-0.051	21.461	0.005	0.005	0.000	0.000	0.000	0.000
319	A	479	HOH	0	-0.011	-0.045	43.129	0.001	0.001	0.000	0.000	0.000	0.000
320	A	488	HOH	0	-0.007	-0.024	55.543	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	492	HOH	0	-0.003	0.002	37.806	0.001	0.001	0.000	0.000	0.000	0.000
322	A	496	HOH	0	-0.038	-0.038	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	498	HOH	0	-0.018	-0.023	41.699	0.000	0.000	0.000	0.000	0.000	0.000
324	A	500	HOH	0	0.022	0.001	31.670	0.000	0.000	0.000	0.000	0.000	0.000
325	A	506	HOH	0	0.028	0.016	50.270	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	509	HOH	0	0.004	-0.006	40.757	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	523	HOH	0	-0.007	-0.023	25.089	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	526	HOH	0	-0.031	-0.026	15.999	0.025	0.025	0.000	0.000	0.000	0.000
329	A	529	HOH	0	-0.042	-0.040	40.680	0.000	0.000	0.000	0.000	0.000	0.000
330	A	531	HOH	0	0.024	0.011	19.503	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	534	HOH	0	-0.033	-0.033	53.706	0.000	0.000	0.000	0.000	0.000	0.000
332	A	536	HOH	0	-0.024	-0.020	53.246	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	543	HOH	0	0.016	0.008	25.180	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	546	HOH	0	-0.019	-0.016	21.521	0.008	0.008	0.000	0.000	0.000	0.000
335	A	565	HOH	0	-0.016	-0.014	13.397	-0.037	-0.037	0.000	0.000	0.000	0.000
336	A	570	HOH	0	0.020	0.013	55.246	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	585	HOH	0	-0.019	-0.017	17.450	-0.013	-0.013	0.000	0.000	0.000	0.000

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