FMO DATABASE

FMODB ID: GQ2K1

Calculation Name: 6XA9-E-Xray89

Preferred Name:

Target Type:

Ligand Name: prop-2-en-1-amine

ligand 3-letter code: AYE

PDB ID: 6XA9

Chain ID: E

ChEMBL ID:

UniProt ID: P05161

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	314
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4438867.214775
FMO2-HF: Nuclear repulsion	4313839.456435
FMO2-HF: Total energy	-125027.758339
FMO2-MP2: Total energy	-125384.181713

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(E:5:ILE )

Summations of interaction energy for fragment #1(E:5:ILE )

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.
-15.25	-3.776	9.959	-6.327	-15.107	-0.039

Interaction energy analysis for fragmet #1(E:5:ILE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	E	7	VAL	0	0.526	0.589	2.716	-1.962	0.746	0.499	-1.123	-2.084	0.000
4	E	8	PHE	0	0.706	0.757	5.319	0.240	0.292	0.000	-0.006	-0.045	0.000
5	E	9	THR	0	0.013	0.013	8.868	-0.073	-0.073	0.000	0.000	0.000	0.000
6	E	10	THR	0	0.019	-0.002	11.011	0.117	0.117	0.000	0.000	0.000	0.000
7	E	11	VAL	0	0.030	0.012	14.463	-0.039	-0.039	0.000	0.000	0.000	0.000
8	E	12	ASP	-1	-0.700	-0.843	17.609	-0.231	-0.231	0.000	0.000	0.000	0.000
9	E	13	ASN	0	-0.098	-0.039	14.920	-0.025	-0.025	0.000	0.000	0.000	0.000
10	E	14	ILE	0	-0.024	-0.003	16.953	0.023	0.023	0.000	0.000	0.000	0.000
11	E	15	ASN	0	-0.029	-0.026	18.040	0.029	0.029	0.000	0.000	0.000	0.000
12	E	16	LEU	0	-0.041	-0.011	12.643	-0.064	-0.064	0.000	0.000	0.000	0.000
13	E	17	HIS	1	0.831	0.898	12.848	0.382	0.382	0.000	0.000	0.000	0.000
14	E	18	THR	0	-0.008	-0.022	8.989	-0.147	-0.147	0.000	0.000	0.000	0.000
15	E	19	GLN	0	0.016	0.016	6.815	0.124	0.124	0.000	0.000	0.000	0.000
16	E	20	VAL	0	-0.047	-0.035	3.796	-0.638	-0.410	0.002	-0.071	-0.159	0.000
17	E	21	VAL	0	0.007	0.016	2.464	0.010	0.755	1.716	-0.624	-1.836	-0.002
18	E	22	ASP	-1	-0.753	-0.874	2.602	-4.744	-2.657	0.526	-1.228	-1.386	-0.016
19	E	23	MET	0	-0.035	-0.019	2.645	-3.205	-2.292	3.635	-0.980	-3.569	-0.009
20	E	24	SER	0	-0.029	-0.020	5.203	0.276	0.317	0.000	-0.003	-0.038	0.000
21	E	25	MET	0	-0.054	-0.006	8.238	0.229	0.229	0.000	0.000	0.000	0.000
22	E	26	THR	0	-0.012	-0.015	8.390	-0.295	-0.295	0.000	0.000	0.000	0.000
23	E	27	TYR	0	0.052	0.003	3.894	-0.545	-0.299	0.003	-0.073	-0.176	0.000
24	E	28	GLY	0	-0.007	-0.002	9.235	0.088	0.088	0.000	0.000	0.000	0.000
25	E	29	GLN	0	-0.066	-0.034	12.501	0.021	0.021	0.000	0.000	0.000	0.000
26	E	30	GLN	0	-0.029	-0.013	7.282	-0.004	-0.004	0.000	0.000	0.000	0.000
27	E	31	PHE	0	0.019	-0.002	7.310	-0.019	-0.019	0.000	0.000	0.000	0.000
28	E	32	GLY	0	0.035	0.038	12.600	0.095	0.095	0.000	0.000	0.000	0.000
29	E	33	PRO	0	-0.024	-0.034	13.493	-0.084	-0.084	0.000	0.000	0.000	0.000
30	E	34	THR	0	0.007	0.012	8.836	-0.052	-0.052	0.000	0.000	0.000	0.000
31	E	35	TYR	0	-0.014	-0.014	12.164	0.020	0.020	0.000	0.000	0.000	0.000
32	E	36	LEU	0	0.012	0.018	7.333	-0.047	-0.047	0.000	0.000	0.000	0.000
33	E	37	ASP	-1	-0.840	-0.919	10.910	-0.318	-0.318	0.000	0.000	0.000	0.000
34	E	38	GLY	0	0.062	0.037	13.848	0.050	0.050	0.000	0.000	0.000	0.000
35	E	39	ALA	0	-0.043	-0.011	12.973	0.027	0.027	0.000	0.000	0.000	0.000
36	E	40	ASP	-1	-0.766	-0.853	13.009	-0.591	-0.591	0.000	0.000	0.000	0.000
37	E	41	VAL	0	-0.008	-0.008	8.443	0.025	0.025	0.000	0.000	0.000	0.000
38	E	42	THR	0	0.034	0.006	10.412	-0.109	-0.109	0.000	0.000	0.000	0.000
39	E	43	LYS	1	0.814	0.879	12.420	0.457	0.457	0.000	0.000	0.000	0.000
40	E	44	ILE	0	-0.041	-0.011	8.287	0.054	0.054	0.000	0.000	0.000	0.000
41	E	45	LYS	1	0.927	0.946	8.263	0.538	0.538	0.000	0.000	0.000	0.000
42	E	46	PRO	0	0.019	0.018	2.692	-0.332	0.164	0.159	-0.128	-0.528	0.000
43	E	47	HIS	0	-0.038	-0.021	4.451	0.340	0.482	0.000	-0.017	-0.125	0.000
44	E	48	ASN	0	0.084	0.020	2.895	-2.136	-0.682	0.406	-0.584	-1.275	-0.005
45	E	49	SER	0	0.007	0.005	3.426	-1.269	-0.222	0.058	-0.485	-0.621	-0.004
46	E	50	HIS	0	0.090	0.046	2.794	-0.604	0.046	0.200	-0.160	-0.689	0.000
47	E	51	NME	0	0.809	0.879	2.461	-1.517	-0.982	2.755	-0.837	-2.453	-0.003
48	E	52	ACE	0	-2.839	-2.903	4.538	0.450	0.490	0.000	-0.006	-0.035	0.000
49	E	53	LYS	1	0.925	0.930	5.411	0.248	0.248	0.000	0.000	0.000	0.000
50	E	54	THR	0	0.550	0.642	6.657	-0.186	-0.186	0.000	0.000	0.000	0.000
51	E	55	PHE	0	-0.028	-0.015	4.723	-0.090	0.000	0.000	-0.002	-0.088	0.000
52	E	56	TYR	0	0.031	0.006	9.908	0.055	0.055	0.000	0.000	0.000	0.000
53	E	57	VAL	0	0.015	0.003	11.950	-0.083	-0.083	0.000	0.000	0.000	0.000
54	E	58	LEU	0	-0.009	-0.009	14.494	0.064	0.064	0.000	0.000	0.000	0.000
55	E	59	PRO	0	-0.037	-0.032	17.720	-0.014	-0.014	0.000	0.000	0.000	0.000
56	E	60	ASN	0	-0.031	-0.004	15.296	0.050	0.050	0.000	0.000	0.000	0.000
57	E	61	ASP	-1	-0.758	-0.843	17.729	-0.276	-0.276	0.000	0.000	0.000	0.000
58	E	62	ASP	-1	-0.858	-0.940	20.845	-0.152	-0.152	0.000	0.000	0.000	0.000
59	E	63	THR	0	-0.093	-0.063	19.282	0.003	0.003	0.000	0.000	0.000	0.000
60	E	64	LEU	0	0.006	0.000	15.596	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	65	ARG	1	0.881	0.947	19.973	0.208	0.208	0.000	0.000	0.000	0.000
62	E	66	VAL	0	0.037	0.013	23.346	0.009	0.009	0.000	0.000	0.000	0.000
63	E	67	GLU	-1	-0.774	-0.863	18.891	-0.254	-0.254	0.000	0.000	0.000	0.000
64	E	68	ALA	0	-0.017	-0.018	21.548	0.004	0.004	0.000	0.000	0.000	0.000
65	E	69	PHE	0	-0.065	-0.023	23.110	0.007	0.007	0.000	0.000	0.000	0.000
66	E	70	GLU	-1	-0.878	-0.944	25.825	-0.107	-0.107	0.000	0.000	0.000	0.000
67	E	71	TYR	0	-0.063	-0.059	22.521	0.000	0.000	0.000	0.000	0.000	0.000
68	E	72	TYR	0	-0.080	-0.063	20.068	0.009	0.009	0.000	0.000	0.000	0.000
69	E	73	HIS	0	-0.019	0.007	26.795	0.015	0.015	0.000	0.000	0.000	0.000
70	E	74	THR	0	0.019	-0.001	26.876	0.006	0.006	0.000	0.000	0.000	0.000
71	E	75	THR	0	0.022	-0.006	27.319	-0.007	-0.007	0.000	0.000	0.000	0.000
72	E	76	ASP	-1	-0.801	-0.860	27.532	-0.198	-0.198	0.000	0.000	0.000	0.000
73	E	77	PRO	0	0.001	-0.004	24.417	-0.015	-0.015	0.000	0.000	0.000	0.000
74	E	78	SER	0	-0.043	-0.044	22.866	-0.026	-0.026	0.000	0.000	0.000	0.000
75	E	79	PHE	0	0.018	0.010	23.659	-0.012	-0.012	0.000	0.000	0.000	0.000
76	E	80	LEU	0	0.041	0.019	18.154	-0.002	-0.002	0.000	0.000	0.000	0.000
77	E	81	GLY	0	0.029	0.024	19.296	-0.019	-0.019	0.000	0.000	0.000	0.000
78	E	82	ARG	1	0.827	0.913	20.334	0.188	0.188	0.000	0.000	0.000	0.000
79	E	83	TYR	0	0.041	0.019	20.198	0.010	0.010	0.000	0.000	0.000	0.000
80	E	84	MET	0	-0.018	0.003	16.761	-0.013	-0.013	0.000	0.000	0.000	0.000
81	E	85	SER	0	-0.049	-0.037	19.386	-0.006	-0.006	0.000	0.000	0.000	0.000
82	E	86	ALA	0	-0.022	-0.010	21.188	0.011	0.011	0.000	0.000	0.000	0.000
83	E	87	LEU	0	0.033	0.008	18.468	0.009	0.009	0.000	0.000	0.000	0.000
84	E	88	ASN	0	-0.039	-0.016	18.115	0.001	0.001	0.000	0.000	0.000	0.000
85	E	89	HIS	0	0.014	-0.001	20.013	0.005	0.005	0.000	0.000	0.000	0.000
86	E	90	THR	0	0.047	0.029	23.580	0.004	0.004	0.000	0.000	0.000	0.000
87	E	91	LYS	1	0.839	0.906	16.096	0.386	0.386	0.000	0.000	0.000	0.000
88	E	92	LYS	1	0.860	0.937	21.024	0.260	0.260	0.000	0.000	0.000	0.000
89	E	93	TRP	0	-0.076	-0.049	24.208	0.016	0.016	0.000	0.000	0.000	0.000
90	E	94	LYS	1	0.872	0.934	26.172	0.149	0.149	0.000	0.000	0.000	0.000
91	E	95	TYR	0	0.046	0.000	26.292	0.004	0.004	0.000	0.000	0.000	0.000
92	E	96	PRO	0	-0.021	0.005	31.209	0.003	0.003	0.000	0.000	0.000	0.000
93	E	97	GLN	0	0.054	0.014	33.142	0.003	0.003	0.000	0.000	0.000	0.000
94	E	98	VAL	0	-0.014	-0.017	36.410	0.004	0.004	0.000	0.000	0.000	0.000
95	E	99	ASN	0	-0.025	-0.025	39.743	0.000	0.000	0.000	0.000	0.000	0.000
96	E	100	GLY	0	0.013	0.008	39.875	0.001	0.001	0.000	0.000	0.000	0.000
97	E	101	LEU	0	-0.027	0.008	38.137	0.000	0.000	0.000	0.000	0.000	0.000
98	E	102	THR	0	0.027	0.007	31.586	0.002	0.002	0.000	0.000	0.000	0.000
99	E	103	SER	0	0.008	-0.003	35.016	-0.002	-0.002	0.000	0.000	0.000	0.000
100	E	104	ILE	0	-0.023	-0.024	31.094	-0.007	-0.007	0.000	0.000	0.000	0.000
101	E	105	LYS	1	0.910	0.962	32.708	0.109	0.109	0.000	0.000	0.000	0.000
102	E	106	TRP	0	0.006	0.006	33.416	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	107	ALA	0	0.013	-0.005	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	108	ASP	-1	-0.863	-0.916	29.001	-0.158	-0.158	0.000	0.000	0.000	0.000
105	E	109	ASN	0	-0.040	-0.028	32.400	0.003	0.003	0.000	0.000	0.000	0.000
106	E	110	ASN	0	0.028	0.013	31.746	0.009	0.009	0.000	0.000	0.000	0.000
107	E	111	CYS	0	-0.015	0.008	34.591	0.001	0.001	0.000	0.000	0.000	0.000
108	E	112	TYR	0	0.056	0.037	33.851	0.003	0.003	0.000	0.000	0.000	0.000
109	E	113	LEU	0	0.016	0.015	31.321	0.001	0.001	0.000	0.000	0.000	0.000
110	E	114	ALA	0	-0.012	-0.006	35.279	0.001	0.001	0.000	0.000	0.000	0.000
111	E	115	THR	0	0.024	0.006	36.291	0.005	0.005	0.000	0.000	0.000	0.000
112	E	116	ALA	0	0.011	0.008	36.350	0.003	0.003	0.000	0.000	0.000	0.000
113	E	117	LEU	0	0.025	0.003	32.374	0.002	0.002	0.000	0.000	0.000	0.000
114	E	118	LEU	0	-0.035	-0.018	35.889	0.004	0.004	0.000	0.000	0.000	0.000
115	E	119	THR	0	0.011	-0.011	38.866	0.005	0.005	0.000	0.000	0.000	0.000
116	E	120	LEU	0	-0.005	-0.001	35.266	0.003	0.003	0.000	0.000	0.000	0.000
117	E	121	GLN	0	-0.084	-0.039	35.873	0.003	0.003	0.000	0.000	0.000	0.000
118	E	122	GLN	0	-0.025	-0.013	38.520	0.003	0.003	0.000	0.000	0.000	0.000
119	E	123	ILE	0	-0.036	-0.008	41.452	0.004	0.004	0.000	0.000	0.000	0.000
120	E	124	GLU	-1	-0.915	-0.951	41.176	-0.055	-0.055	0.000	0.000	0.000	0.000
121	E	125	LEU	0	0.018	-0.006	37.748	0.001	0.001	0.000	0.000	0.000	0.000
122	E	126	LYS	1	0.909	0.966	37.123	0.064	0.064	0.000	0.000	0.000	0.000
123	E	127	PHE	0	0.020	-0.001	33.078	0.001	0.001	0.000	0.000	0.000	0.000
124	E	128	ASN	0	0.032	0.018	34.232	0.007	0.007	0.000	0.000	0.000	0.000
125	E	129	PRO	0	0.044	0.029	29.339	0.001	0.001	0.000	0.000	0.000	0.000
126	E	130	PRO	0	0.032	0.016	26.649	0.001	0.001	0.000	0.000	0.000	0.000
127	E	131	ALA	0	0.016	0.026	25.256	-0.001	-0.001	0.000	0.000	0.000	0.000
128	E	132	LEU	0	-0.034	-0.025	26.232	-0.001	-0.001	0.000	0.000	0.000	0.000
129	E	133	GLN	0	-0.020	-0.015	29.340	0.007	0.007	0.000	0.000	0.000	0.000
130	E	134	ASP	-1	-0.796	-0.866	25.196	-0.134	-0.134	0.000	0.000	0.000	0.000
131	E	135	ALA	0	-0.052	-0.027	25.654	0.001	0.001	0.000	0.000	0.000	0.000
132	E	136	TYR	0	-0.010	-0.012	26.914	0.005	0.005	0.000	0.000	0.000	0.000
133	E	137	TYR	0	-0.008	-0.012	29.296	0.009	0.009	0.000	0.000	0.000	0.000
134	E	138	ARG	1	0.833	0.906	22.205	0.173	0.173	0.000	0.000	0.000	0.000
135	E	139	ALA	0	0.006	-0.003	27.718	0.002	0.002	0.000	0.000	0.000	0.000
136	E	140	ARG	1	0.857	0.940	29.717	0.081	0.081	0.000	0.000	0.000	0.000
137	E	141	ALA	0	-0.023	0.004	28.965	0.006	0.006	0.000	0.000	0.000	0.000
138	E	142	GLY	0	0.000	0.000	30.428	0.003	0.003	0.000	0.000	0.000	0.000
139	E	143	GLU	-1	-0.916	-0.933	23.120	-0.159	-0.159	0.000	0.000	0.000	0.000
140	E	144	ALA	0	0.019	-0.003	26.392	-0.006	-0.006	0.000	0.000	0.000	0.000
141	E	145	ALA	0	0.008	0.025	23.309	-0.003	-0.003	0.000	0.000	0.000	0.000
142	E	146	ASN	0	0.032	0.005	20.078	0.006	0.006	0.000	0.000	0.000	0.000
143	E	147	PHE	0	0.067	0.035	23.926	-0.001	-0.001	0.000	0.000	0.000	0.000
144	E	148	CYS	0	-0.005	-0.009	27.571	0.006	0.006	0.000	0.000	0.000	0.000
145	E	149	ALA	0	-0.032	-0.001	23.711	0.000	0.000	0.000	0.000	0.000	0.000
146	E	150	LEU	0	0.011	0.002	24.157	-0.003	-0.003	0.000	0.000	0.000	0.000
147	E	151	ILE	0	-0.002	0.009	26.828	0.006	0.006	0.000	0.000	0.000	0.000
148	E	152	LEU	0	-0.005	0.001	27.839	0.003	0.003	0.000	0.000	0.000	0.000
149	E	153	ALA	0	0.011	0.011	25.728	0.001	0.001	0.000	0.000	0.000	0.000
150	E	154	TYR	0	-0.046	-0.058	27.804	0.001	0.001	0.000	0.000	0.000	0.000
151	E	155	CYS	0	-0.068	-0.025	30.694	0.010	0.010	0.000	0.000	0.000	0.000
152	E	156	ASN	0	-0.078	-0.035	30.470	-0.005	-0.005	0.000	0.000	0.000	0.000
153	E	157	LYS	1	0.879	0.961	31.181	0.121	0.121	0.000	0.000	0.000	0.000
154	E	158	THR	0	-0.054	-0.035	27.961	-0.014	-0.014	0.000	0.000	0.000	0.000
155	E	159	VAL	0	0.000	-0.016	25.746	0.008	0.008	0.000	0.000	0.000	0.000
156	E	160	GLY	0	0.007	0.010	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
157	E	161	GLU	-1	-0.856	-0.895	31.766	-0.126	-0.126	0.000	0.000	0.000	0.000
158	E	162	LEU	0	0.039	0.003	34.120	0.001	0.001	0.000	0.000	0.000	0.000
159	E	163	GLY	0	0.015	-0.004	37.416	-0.002	-0.002	0.000	0.000	0.000	0.000
160	E	164	ASP	-1	-0.828	-0.904	38.172	-0.078	-0.078	0.000	0.000	0.000	0.000
161	E	165	VAL	0	0.028	0.000	39.856	-0.004	-0.004	0.000	0.000	0.000	0.000
162	E	166	ARG	1	0.970	0.988	40.923	0.070	0.070	0.000	0.000	0.000	0.000
163	E	167	GLU	-1	-0.930	-0.973	38.815	-0.103	-0.103	0.000	0.000	0.000	0.000
164	E	168	THR	0	-0.016	-0.029	35.488	-0.005	-0.005	0.000	0.000	0.000	0.000
165	E	169	MET	0	-0.043	-0.017	37.571	-0.003	-0.003	0.000	0.000	0.000	0.000
166	E	170	SER	0	-0.028	0.002	39.888	0.001	0.001	0.000	0.000	0.000	0.000
167	E	171	TYR	0	0.037	0.011	35.477	0.000	0.000	0.000	0.000	0.000	0.000
168	E	172	LEU	0	-0.016	-0.020	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
169	E	173	PHE	0	-0.011	-0.026	36.408	0.001	0.001	0.000	0.000	0.000	0.000
170	E	174	GLN	0	-0.026	-0.002	37.526	0.006	0.006	0.000	0.000	0.000	0.000
171	E	175	HIS	0	-0.014	0.007	32.483	0.000	0.000	0.000	0.000	0.000	0.000
172	E	176	ALA	0	-0.006	-0.012	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
173	E	177	ASN	0	-0.026	0.005	37.824	0.006	0.006	0.000	0.000	0.000	0.000
174	E	178	LEU	0	0.046	0.001	40.088	0.003	0.003	0.000	0.000	0.000	0.000
175	E	179	ASP	-1	-0.834	-0.914	42.231	-0.064	-0.064	0.000	0.000	0.000	0.000
176	E	180	SER	0	-0.039	-0.025	45.167	0.002	0.002	0.000	0.000	0.000	0.000
177	E	181	CYS	0	-0.022	0.019	46.171	0.002	0.002	0.000	0.000	0.000	0.000
178	E	182	LYS	1	0.847	0.928	48.855	0.038	0.038	0.000	0.000	0.000	0.000
179	E	183	ARG	1	0.889	0.970	51.793	0.052	0.052	0.000	0.000	0.000	0.000
180	E	184	VAL	0	-0.024	-0.005	54.603	0.000	0.000	0.000	0.000	0.000	0.000
181	E	185	LEU	0	0.028	0.020	56.278	0.000	0.000	0.000	0.000	0.000	0.000
182	E	186	ASN	0	0.050	0.021	60.067	0.001	0.001	0.000	0.000	0.000	0.000
183	E	187	VAL	0	-0.019	-0.006	62.275	0.000	0.000	0.000	0.000	0.000	0.000
184	E	188	VAL	0	0.056	0.037	65.052	0.001	0.001	0.000	0.000	0.000	0.000
185	E	189	CYS	0	-0.080	-0.043	68.836	0.000	0.000	0.000	0.000	0.000	0.000
186	E	190	LYS	1	0.919	0.958	70.769	0.032	0.032	0.000	0.000	0.000	0.000
187	E	191	THR	0	0.001	0.000	73.677	0.001	0.001	0.000	0.000	0.000	0.000
188	E	192	CYS	0	0.026	-0.005	69.815	0.001	0.001	0.000	0.000	0.000	0.000
189	E	193	GLY	0	0.068	0.060	72.268	0.000	0.000	0.000	0.000	0.000	0.000
190	E	194	GLN	0	-0.041	-0.037	67.251	0.000	0.000	0.000	0.000	0.000	0.000
191	E	195	GLN	0	-0.015	-0.009	63.414	0.001	0.001	0.000	0.000	0.000	0.000
192	E	196	GLN	0	0.043	0.031	61.887	0.000	0.000	0.000	0.000	0.000	0.000
193	E	197	THR	0	-0.022	-0.010	57.033	0.000	0.000	0.000	0.000	0.000	0.000
194	E	198	THR	0	-0.024	-0.018	55.094	0.001	0.001	0.000	0.000	0.000	0.000
195	E	199	LEU	0	0.017	0.019	52.043	-0.001	-0.001	0.000	0.000	0.000	0.000
196	E	200	LYS	1	0.850	0.889	49.363	0.052	0.052	0.000	0.000	0.000	0.000
197	E	201	GLY	0	0.030	0.031	46.188	-0.002	-0.002	0.000	0.000	0.000	0.000
198	E	202	VAL	0	0.062	0.020	42.373	0.002	0.002	0.000	0.000	0.000	0.000
199	E	203	GLU	-1	-0.916	-0.961	45.535	-0.057	-0.057	0.000	0.000	0.000	0.000
200	E	204	ALA	0	-0.058	-0.033	48.751	0.003	0.003	0.000	0.000	0.000	0.000
201	E	205	VAL	0	0.019	0.008	45.235	0.002	0.002	0.000	0.000	0.000	0.000
202	E	206	MET	0	-0.017	0.010	43.953	-0.001	-0.001	0.000	0.000	0.000	0.000
203	E	207	TYR	0	0.002	-0.007	48.688	0.003	0.003	0.000	0.000	0.000	0.000
204	E	208	MET	0	-0.023	0.002	50.300	-0.001	-0.001	0.000	0.000	0.000	0.000
205	E	209	GLY	0	-0.040	-0.033	52.195	0.001	0.001	0.000	0.000	0.000	0.000
206	E	210	THR	0	-0.036	-0.025	55.129	0.002	0.002	0.000	0.000	0.000	0.000
207	E	211	LEU	0	0.070	0.052	52.140	-0.001	-0.001	0.000	0.000	0.000	0.000
208	E	212	SER	0	-0.022	0.016	54.751	0.000	0.000	0.000	0.000	0.000	0.000
209	E	213	TYR	0	0.020	-0.038	55.105	0.000	0.000	0.000	0.000	0.000	0.000
210	E	214	GLU	-1	-0.784	-0.883	57.004	-0.036	-0.036	0.000	0.000	0.000	0.000
211	E	215	GLN	0	-0.047	-0.047	60.477	0.002	0.002	0.000	0.000	0.000	0.000
212	E	216	PHE	0	-0.022	-0.006	55.802	0.001	0.001	0.000	0.000	0.000	0.000
213	E	217	LYS	1	0.870	0.928	58.549	0.038	0.038	0.000	0.000	0.000	0.000
214	E	218	LYS	1	0.890	0.967	61.680	0.036	0.036	0.000	0.000	0.000	0.000
215	E	219	GLY	0	0.017	0.006	63.479	0.001	0.001	0.000	0.000	0.000	0.000
216	E	220	VAL	0	-0.056	-0.022	59.897	0.000	0.000	0.000	0.000	0.000	0.000
217	E	221	GLN	0	-0.003	0.015	63.281	0.001	0.001	0.000	0.000	0.000	0.000
218	E	222	ILE	0	-0.005	-0.001	60.265	-0.002	-0.002	0.000	0.000	0.000	0.000
219	E	223	PRO	0	0.038	0.013	62.112	0.002	0.002	0.000	0.000	0.000	0.000
220	E	224	CYS	0	-0.021	0.009	63.890	0.000	0.000	0.000	0.000	0.000	0.000
221	E	225	THR	0	0.069	0.010	64.311	0.000	0.000	0.000	0.000	0.000	0.000
222	E	226	CYS	0	-0.055	-0.014	66.635	0.000	0.000	0.000	0.000	0.000	0.000
223	E	227	GLY	0	0.051	0.035	68.796	0.001	0.001	0.000	0.000	0.000	0.000
224	E	228	LYS	1	0.889	0.927	69.753	0.028	0.028	0.000	0.000	0.000	0.000
225	E	229	GLN	0	0.037	0.015	66.069	-0.001	-0.001	0.000	0.000	0.000	0.000
226	E	230	ALA	0	-0.039	-0.020	66.318	0.001	0.001	0.000	0.000	0.000	0.000
227	E	231	THR	0	-0.007	-0.019	66.152	0.000	0.000	0.000	0.000	0.000	0.000
228	E	232	LYS	1	0.924	0.968	57.567	0.046	0.046	0.000	0.000	0.000	0.000
229	E	233	TYR	0	0.048	0.023	62.152	0.000	0.000	0.000	0.000	0.000	0.000
230	E	234	LEU	0	-0.017	-0.001	56.685	0.000	0.000	0.000	0.000	0.000	0.000
231	E	235	VAL	0	-0.011	-0.010	60.317	0.001	0.001	0.000	0.000	0.000	0.000
232	E	236	GLN	0	0.022	-0.007	57.758	0.001	0.001	0.000	0.000	0.000	0.000
233	E	237	GLN	0	-0.008	-0.010	51.657	-0.001	-0.001	0.000	0.000	0.000	0.000
234	E	238	GLU	-1	-0.788	-0.856	52.869	-0.037	-0.037	0.000	0.000	0.000	0.000
235	E	239	SER	0	0.011	-0.013	48.473	-0.001	-0.001	0.000	0.000	0.000	0.000
236	E	240	PRO	0	0.029	0.039	45.239	0.002	0.002	0.000	0.000	0.000	0.000
237	E	241	PHE	0	0.028	0.005	43.199	0.000	0.000	0.000	0.000	0.000	0.000
238	E	242	VAL	0	-0.015	0.002	48.144	0.000	0.000	0.000	0.000	0.000	0.000
239	E	243	MET	0	-0.008	0.010	44.110	-0.001	-0.001	0.000	0.000	0.000	0.000
240	E	244	MET	0	-0.085	-0.023	48.582	0.001	0.001	0.000	0.000	0.000	0.000
241	E	245	SER	0	0.033	-0.012	47.802	-0.001	-0.001	0.000	0.000	0.000	0.000
242	E	246	ALA	0	-0.015	-0.015	50.688	0.002	0.002	0.000	0.000	0.000	0.000
243	E	247	PRO	0	-0.002	0.001	51.479	-0.002	-0.002	0.000	0.000	0.000	0.000
244	E	248	PRO	0	0.006	0.013	49.675	0.002	0.002	0.000	0.000	0.000	0.000
245	E	249	ALA	0	0.002	0.008	52.491	0.002	0.002	0.000	0.000	0.000	0.000
246	E	250	GLN	0	-0.014	-0.010	55.277	0.000	0.000	0.000	0.000	0.000	0.000
247	E	251	TYR	0	-0.001	-0.003	54.846	0.002	0.002	0.000	0.000	0.000	0.000
248	E	252	GLU	-1	-0.837	-0.914	56.471	-0.038	-0.038	0.000	0.000	0.000	0.000
249	E	253	LEU	0	-0.041	-0.006	51.594	0.000	0.000	0.000	0.000	0.000	0.000
250	E	254	LYS	1	0.910	0.939	55.816	0.039	0.039	0.000	0.000	0.000	0.000
251	E	255	HIS	0	0.017	-0.002	53.990	0.000	0.000	0.000	0.000	0.000	0.000
252	E	256	GLY	0	0.023	0.019	54.606	0.001	0.001	0.000	0.000	0.000	0.000
253	E	257	THR	0	-0.063	-0.032	55.840	0.000	0.000	0.000	0.000	0.000	0.000
254	E	258	PHE	0	-0.033	-0.019	49.956	-0.001	-0.001	0.000	0.000	0.000	0.000
255	E	259	THR	0	-0.006	0.009	46.531	0.002	0.002	0.000	0.000	0.000	0.000
256	E	260	CYS	0	-0.015	-0.015	45.158	-0.001	-0.001	0.000	0.000	0.000	0.000
257	E	261	ALA	0	-0.008	0.002	47.057	0.001	0.001	0.000	0.000	0.000	0.000
258	E	262	SER	0	0.005	0.001	44.811	-0.002	-0.002	0.000	0.000	0.000	0.000
259	E	263	GLU	-1	-0.820	-0.884	46.292	-0.057	-0.057	0.000	0.000	0.000	0.000
260	E	264	TYR	0	-0.004	-0.011	43.848	-0.004	-0.004	0.000	0.000	0.000	0.000
261	E	265	THR	0	-0.033	-0.010	47.016	0.004	0.004	0.000	0.000	0.000	0.000
262	E	266	GLY	0	0.027	0.003	47.217	-0.003	-0.003	0.000	0.000	0.000	0.000
263	E	267	ASN	0	-0.033	-0.018	48.086	0.001	0.001	0.000	0.000	0.000	0.000
264	E	268	TYR	0	0.079	0.027	47.334	-0.003	-0.003	0.000	0.000	0.000	0.000
265	E	269	GLN	0	-0.010	0.007	45.422	-0.002	-0.002	0.000	0.000	0.000	0.000
266	E	270	CYS	0	-0.024	-0.016	43.449	-0.005	-0.005	0.000	0.000	0.000	0.000
267	E	271	GLY	0	0.014	0.010	43.289	0.005	0.005	0.000	0.000	0.000	0.000
268	E	272	HIS	0	-0.033	-0.019	40.346	-0.007	-0.007	0.000	0.000	0.000	0.000
269	E	273	TYR	0	0.039	0.001	41.429	0.002	0.002	0.000	0.000	0.000	0.000
270	E	274	LYS	1	0.847	0.922	42.485	0.061	0.061	0.000	0.000	0.000	0.000
271	E	275	HIS	0	0.026	0.007	42.153	-0.001	-0.001	0.000	0.000	0.000	0.000
272	E	276	ILE	0	-0.003	0.001	44.265	0.002	0.002	0.000	0.000	0.000	0.000
273	E	277	THR	0	0.035	0.004	44.656	-0.001	-0.001	0.000	0.000	0.000	0.000
274	E	278	SER	0	0.017	0.017	47.277	0.002	0.002	0.000	0.000	0.000	0.000
275	E	279	LYS	1	0.845	0.936	43.628	0.058	0.058	0.000	0.000	0.000	0.000
276	E	280	GLU	-1	-0.748	-0.858	50.082	-0.042	-0.042	0.000	0.000	0.000	0.000
277	E	281	THR	0	-0.025	-0.019	51.903	0.002	0.002	0.000	0.000	0.000	0.000
278	E	282	LEU	0	-0.023	0.013	51.342	-0.002	-0.002	0.000	0.000	0.000	0.000
279	E	283	TYR	0	-0.037	-0.058	46.671	0.000	0.000	0.000	0.000	0.000	0.000
280	E	284	CYS	0	-0.037	-0.017	47.025	-0.002	-0.002	0.000	0.000	0.000	0.000
281	E	285	ILE	0	-0.005	-0.001	40.416	0.000	0.000	0.000	0.000	0.000	0.000
282	E	286	ASP	-1	-0.808	-0.886	42.030	-0.078	-0.078	0.000	0.000	0.000	0.000
283	E	287	GLY	0	0.072	0.032	37.766	-0.001	-0.001	0.000	0.000	0.000	0.000
284	E	288	ALA	0	-0.028	-0.018	36.784	0.001	0.001	0.000	0.000	0.000	0.000
285	E	289	LEU	0	-0.036	0.005	38.535	0.004	0.004	0.000	0.000	0.000	0.000
286	E	290	LEU	0	0.008	0.003	42.341	-0.001	-0.001	0.000	0.000	0.000	0.000
287	E	291	THR	0	-0.027	-0.010	44.844	0.003	0.003	0.000	0.000	0.000	0.000
288	E	292	LYS	1	0.894	0.945	48.594	0.041	0.041	0.000	0.000	0.000	0.000
289	E	293	SER	0	-0.027	-0.021	51.277	0.000	0.000	0.000	0.000	0.000	0.000
290	E	294	SER	0	0.014	-0.008	54.570	-0.001	-0.001	0.000	0.000	0.000	0.000
291	E	295	GLU	-1	-0.919	-0.933	57.328	-0.036	-0.036	0.000	0.000	0.000	0.000
292	E	296	TYR	0	-0.019	-0.036	50.620	-0.001	-0.001	0.000	0.000	0.000	0.000
293	E	297	LYS	1	0.854	0.923	55.986	0.041	0.041	0.000	0.000	0.000	0.000
294	E	298	GLY	0	0.036	0.023	53.685	0.000	0.000	0.000	0.000	0.000	0.000
295	E	299	PRO	0	-0.026	-0.005	51.099	0.001	0.001	0.000	0.000	0.000	0.000
296	E	300	ILE	0	0.007	0.007	50.555	-0.003	-0.003	0.000	0.000	0.000	0.000
297	E	301	THR	0	-0.041	-0.028	47.039	0.000	0.000	0.000	0.000	0.000	0.000
298	E	302	ASP	-1	-0.738	-0.870	45.545	-0.071	-0.071	0.000	0.000	0.000	0.000
299	E	303	VAL	0	-0.031	-0.003	48.580	0.000	0.000	0.000	0.000	0.000	0.000
300	E	304	PHE	0	0.027	0.003	43.751	0.000	0.000	0.000	0.000	0.000	0.000
301	E	305	TYR	0	-0.004	-0.039	48.447	0.003	0.003	0.000	0.000	0.000	0.000
302	E	306	LYS	1	0.841	0.930	47.500	0.048	0.048	0.000	0.000	0.000	0.000
303	E	307	GLU	-1	-0.825	-0.879	50.207	-0.040	-0.040	0.000	0.000	0.000	0.000
304	E	308	ASN	0	-0.063	-0.052	50.791	-0.002	-0.002	0.000	0.000	0.000	0.000
305	E	309	SER	0	-0.006	-0.029	52.945	0.000	0.000	0.000	0.000	0.000	0.000
306	E	310	TYR	0	0.006	0.012	55.976	0.001	0.001	0.000	0.000	0.000	0.000
307	E	311	THR	0	-0.027	-0.030	58.546	-0.001	-0.001	0.000	0.000	0.000	0.000
308	E	312	THR	0	-0.059	-0.017	61.757	0.000	0.000	0.000	0.000	0.000	0.000
309	E	313	THR	-1	-0.935	-0.958	64.215	-0.028	-0.028	0.000	0.000	0.000	0.000
310	E	601	HOH	0	0.040	0.025	39.169	-0.001	-0.001	0.000	0.000	0.000	0.000
311	E	602	HOH	0	-0.002	-0.005	57.043	0.000	0.000	0.000	0.000	0.000	0.000
312	E	603	HOH	0	-0.051	-0.033	41.944	0.000	0.000	0.000	0.000	0.000	0.000
313	E	604	HOH	0	0.011	0.003	49.348	0.000	0.000	0.000	0.000	0.000	0.000
314	E	605	HOH	0	0.014	0.008	54.281	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:5:ILE )