FMO DATABASE

FMODB ID: 4N24N

Calculation Name: 7LKE-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7LKE

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-07

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	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4184119.826507
FMO2-HF: Nuclear repulsion	4064192.572984
FMO2-HF: Total energy	-119927.253523
FMO2-MP2: Total energy	-120265.09321

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.
-4.759	-0.95	0.195	-1.98	-2.023	-0.001

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 : 0.000 / 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	0.044	0.011	3.768	-2.984	-0.612	-0.014	-1.252	-1.106	0.007
4	A	4	ARG	1	0.891	0.936	6.610	1.519	1.519	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.845	0.910	9.686	0.313	0.313	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.047	-0.013	9.434	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.007	0.005	13.182	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.024	15.465	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	-0.007	15.875	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.023	18.311	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.030	21.615	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.819	0.890	23.475	0.271	0.271	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.022	25.065	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.827	-0.903	23.341	-0.281	-0.281	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.081	-0.026	27.606	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.030	29.816	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	-0.016	29.628	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.008	32.514	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	0.008	36.169	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.015	38.576	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.010	41.314	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.012	44.321	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.030	0.020	47.233	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.017	-0.020	47.635	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.002	43.237	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.016	39.706	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.072	-0.032	37.910	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.020	-0.015	34.146	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	-0.003	36.145	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.016	30.890	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.009	34.754	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.011	31.694	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.763	-0.871	35.753	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.867	-0.912	38.335	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.012	39.917	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.004	38.329	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.022	0.021	36.473	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.021	37.288	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.023	36.929	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.911	39.550	0.078	0.078	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.862	0.913	39.169	0.096	0.096	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.003	42.153	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.030	43.733	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.078	-0.015	46.046	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.012	-0.008	47.026	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.031	-0.013	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.893	-0.955	48.206	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.797	-0.872	49.609	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.024	-0.011	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.014	0.020	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.043	-0.035	49.444	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.019	0.028	47.133	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.006	50.375	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.034	44.999	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.845	-0.922	50.087	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.818	-0.900	52.584	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.026	50.582	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.025	48.751	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.004	51.953	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.769	0.873	55.188	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.963	50.156	0.063	0.063	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.022	53.447	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.005	-0.020	50.549	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.010	50.277	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.002	0.013	51.645	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.023	-0.015	45.964	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.015	0.025	44.199	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.000	40.711	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.003	0.007	40.173	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.025	37.175	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.010	36.717	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.014	37.344	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	0.004	40.283	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.031	-0.038	41.778	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.015	40.053	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.891	0.939	44.690	0.071	0.071	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.017	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.059	48.112	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.009	48.933	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.862	0.923	47.408	0.061	0.061	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.041	-0.006	46.281	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.036	0.028	45.427	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.017	0.017	40.781	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.009	-0.001	41.277	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	-0.008	40.283	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.017	0.011	37.642	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.008	40.932	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.942	41.213	0.079	0.079	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.027	42.590	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.925	43.422	0.076	0.076	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.032	0.010	41.733	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.859	-0.925	45.131	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.014	0.003	42.674	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.004	39.927	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.013	33.657	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	-0.006	36.131	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.943	31.161	0.157	0.157	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.010	31.331	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.021	-0.001	27.950	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.948	0.957	28.199	0.171	0.171	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.051	28.593	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.982	27.429	0.173	0.173	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.003	30.191	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.042	-0.032	27.249	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.889	30.521	0.099	0.099	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.017	25.377	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.000	27.151	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.002	-0.011	26.685	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.063	0.034	24.223	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.013	-0.004	22.094	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.035	17.802	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.003	20.819	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.023	18.858	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.005	-0.001	21.019	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.014	23.417	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.024	0.025	25.451	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	0.018	27.771	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.060	0.028	30.075	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.015	33.906	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.015	34.472	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.009	32.155	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.019	-0.039	26.851	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.048	27.623	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.039	0.012	23.614	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.018	19.236	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.008	0.014	19.114	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.068	0.049	16.207	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.051	-0.017	18.825	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.015	20.796	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.047	0.000	22.476	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.740	0.828	23.082	0.146	0.146	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.052	0.023	26.596	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.087	-0.021	29.528	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.030	30.846	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.044	-0.024	30.972	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.019	0.013	26.362	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.888	0.941	25.314	0.132	0.132	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.013	25.116	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.026	26.133	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.031	-0.027	27.896	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.048	31.108	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.042	0.008	34.019	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.026	36.741	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.017	-0.009	31.766	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.049	-0.015	33.122	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.048	0.002	34.733	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.018	29.327	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.005	28.011	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.016	25.484	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.028	21.508	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.017	-0.004	20.348	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.016	19.790	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.881	-0.937	19.683	-0.260	-0.260	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.018	0.005	20.146	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.854	-0.921	21.383	-0.251	-0.251	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.098	-0.030	24.172	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.036	0.018	24.304	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.046	-0.026	25.028	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.008	26.129	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.028	0.012	26.014	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.028	27.872	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.006	0.026	29.720	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.041	0.028	31.121	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.015	-0.010	32.942	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.049	-0.016	35.554	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.840	-0.889	34.028	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	0.004	35.877	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	0.000	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.023	36.201	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.022	34.408	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.008	30.903	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.017	-0.021	30.123	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.033	0.011	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	-0.005	33.275	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	0.005	34.088	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.844	32.488	-0.119	-0.119	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.012	31.227	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.934	-0.950	34.664	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	-0.007	36.937	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.004	-0.003	37.733	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.009	36.319	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.059	-0.022	30.280	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.022	34.529	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.027	36.390	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	-0.017	34.556	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.002	-0.008	39.885	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.745	-0.858	40.960	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.949	42.312	0.058	0.058	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.033	-0.012	41.969	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.007	-0.013	44.384	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.025	0.016	43.703	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.000	40.724	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.003	40.091	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.026	34.756	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	-0.010	35.807	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.052	0.017	32.856	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.888	28.543	-0.114	-0.114	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.001	0.005	29.347	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.024	23.152	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	0.017	22.517	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.030	21.927	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.008	20.541	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.021	18.418	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.010	17.020	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.011	16.741	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.026	15.004	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.035	0.029	12.273	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.032	0.022	11.742	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.004	-0.016	11.969	0.055	0.055	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.041	0.013	8.852	0.049	0.049	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.018	7.445	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.022	-0.008	8.358	0.225	0.225	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.015	5.394	0.266	0.266	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.046	2.921	-1.948	-0.500	0.210	-0.726	-0.931	-0.008
215	A	215	GLY	0	-0.012	0.009	4.793	0.921	0.910	-0.001	-0.002	0.014	0.000
216	A	216	ASP	-1	-0.853	-0.927	7.580	0.455	0.455	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.900	0.926	8.936	-0.752	-0.752	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.018	13.071	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	-0.004	12.628	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	-0.008	14.391	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.096	-0.058	17.989	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.956	21.225	-0.147	-0.147	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.059	-0.029	23.625	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.006	24.416	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.067	-0.053	26.571	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.013	28.540	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.035	27.731	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	-0.008	30.139	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.849	-0.879	31.174	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.015	24.538	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	0.003	29.369	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	-0.003	30.943	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.034	-0.036	29.424	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.037	0.025	28.246	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.008	29.447	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.960	32.593	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.002	28.380	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.011	28.986	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.005	22.674	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.913	-0.957	26.955	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.033	-0.010	27.787	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.008	0.007	23.676	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.009	27.463	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.029	27.126	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.841	-0.909	27.087	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.016	23.700	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.021	22.714	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.859	-0.920	22.928	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.066	-0.036	19.748	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.016	17.642	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.038	18.299	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.010	-0.003	16.279	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.059	0.039	12.219	0.013	0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.057	-0.023	14.835	0.045	0.045	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.070	-0.040	17.501	0.029	0.029	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.023	9.714	0.008	0.008	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.055	-0.060	11.153	0.063	0.063	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.014	13.469	0.046	0.046	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.006	15.237	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.055	17.738	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.076	0.035	20.133	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.000	0.000	21.283	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.803	-0.890	20.984	0.092	0.092	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.025	0.000	14.591	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.093	-0.054	19.733	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.020	-0.003	22.840	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.016	0.005	19.355	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.008	0.015	20.393	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.883	0.930	21.758	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.914	23.285	0.116	0.116	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.000	-0.001	18.224	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.025	22.834	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.051	25.653	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.019	-0.003	25.544	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.018	24.861	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.003	-0.006	16.839	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.060	-0.029	21.565	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.010	22.566	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.953	18.077	-0.150	-0.150	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.005	14.381	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	0.020	12.317	0.071	0.071	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	-0.009	6.741	-0.086	-0.086	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.004	10.426	-0.120	-0.120	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.007	0.004	12.949	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	-0.003	15.730	0.042	0.042	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.031	18.379	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	-0.002	17.675	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.826	-0.903	15.302	-0.297	-0.297	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.828	17.456	-0.149	-0.149	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.852	-0.929	18.061	-0.250	-0.250	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.016	11.678	-0.059	-0.059	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	-0.005	15.827	0.049	0.049	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.005	15.144	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.006	14.432	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.774	-0.826	13.444	-0.491	-0.491	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	-0.003	9.840	-0.142	-0.142	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.029	0.005	9.548	-0.127	-0.127	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.805	0.905	10.465	0.560	0.560	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.043	-0.029	6.276	-0.342	-0.342	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.953	-0.958	5.868	-1.193	-1.193	0.000	0.000	0.000	0.000

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