FMO DATABASE

FMODB ID: 9YV62

Calculation Name: 6XAA-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: AYE

PDB ID: 6XAA

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4523569.612582
FMO2-HF: Nuclear repulsion	4396666.381471
FMO2-HF: Total energy	-126903.231111
FMO2-MP2: Total energy	-127263.8871

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:5:ILE )

Summations of interaction energy for fragment #1(A: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.
-17.832	-6.226	10.578	-7.457	-14.729	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.011

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	7	VAL	0	-0.028	-0.020	2.221	-2.930	0.348	1.510	-1.830	-2.958	-0.011
4	A	8	PHE	0	0.024	0.015	4.852	0.202	0.250	0.000	-0.011	-0.037	0.000
5	A	9	THR	0	-0.017	-0.003	8.573	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.044	0.012	10.860	0.082	0.082	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.046	0.014	14.504	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.731	-0.855	17.849	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	13	ASN	0	-0.101	-0.046	16.269	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.032	-0.007	17.760	0.014	0.014	0.000	0.000	0.000	0.000
11	A	15	ASN	0	-0.037	-0.029	17.945	0.026	0.026	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.058	-0.021	12.293	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.006	-0.004	12.727	0.048	0.048	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.061	-0.034	9.231	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.017	0.011	7.188	0.096	0.096	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.015	-0.010	2.938	-1.299	-0.480	0.129	-0.368	-0.580	0.002
17	A	21	VAL	0	-0.038	-0.009	2.554	0.221	1.129	0.994	-0.464	-1.438	-0.001
18	A	22	ASP	-1	-0.766	-0.875	2.384	-8.908	-6.192	1.463	-2.059	-2.120	-0.027
19	A	23	MET	0	-0.037	-0.020	2.684	-1.900	-0.686	3.070	-1.059	-3.225	-0.004
20	A	24	SER	0	-0.090	-0.059	4.801	0.497	0.538	0.000	-0.006	-0.035	0.000
21	A	25	MET	0	-0.004	0.005	7.500	0.278	0.278	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.109	-0.093	7.740	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	27	TYR	0	0.084	0.002	5.290	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.001	0.013	9.477	0.064	0.064	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.046	-0.038	11.518	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	30	GLN	0	-0.008	0.022	7.316	0.118	0.118	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.013	-0.015	6.851	0.009	0.009	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.043	0.044	12.470	0.086	0.086	0.000	0.000	0.000	0.000
29	A	33	PRO	0	-0.039	-0.048	14.144	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.029	0.012	10.045	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	35	TYR	0	-0.025	-0.020	13.532	0.016	0.016	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.003	0.020	10.297	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.828	-0.917	12.986	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.077	0.034	16.227	0.024	0.024	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.060	-0.017	14.945	0.013	0.013	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.753	-0.841	15.097	-0.407	-0.407	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.011	-0.014	9.784	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.018	-0.014	11.881	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.819	0.890	13.509	0.329	0.329	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.029	-0.006	9.456	0.022	0.022	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.979	1.017	8.405	0.568	0.568	0.000	0.000	0.000	0.000
42	A	46	PRO	0	0.011	0.017	3.388	-0.133	0.168	0.022	-0.063	-0.260	0.000
43	A	47	HIS	0	-0.053	-0.032	5.280	0.141	0.210	0.000	-0.004	-0.065	0.000
44	A	48	ASN	0	0.086	0.031	4.002	-0.640	-0.361	0.001	-0.029	-0.251	0.000
45	A	49	SER	0	0.032	0.012	4.325	-0.239	-0.085	0.000	-0.019	-0.135	0.000
46	A	50	HIS	0	0.021	0.029	4.323	-0.105	0.031	0.000	-0.008	-0.128	0.000
47	A	51	GLU	-1	-0.900	-0.931	2.349	-3.889	-2.102	3.358	-1.902	-3.244	-0.012
48	A	52	GLY	0	-0.021	-0.010	3.457	0.181	0.037	0.031	0.365	-0.253	0.000
49	A	53	LYS	1	0.796	0.899	5.824	0.601	0.601	0.000	0.000	0.000	0.000
50	A	54	THR	0	0.041	0.014	7.865	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	55	PHE	0	-0.048	-0.032	6.828	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	56	TYR	0	0.012	0.001	10.877	0.022	0.022	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.018	0.007	11.965	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.016	-0.010	14.796	0.045	0.045	0.000	0.000	0.000	0.000
55	A	59	PRO	0	-0.015	-0.012	17.724	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.038	-0.015	15.322	0.037	0.037	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.784	-0.893	18.259	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.872	-0.941	21.060	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.030	-0.020	19.893	0.013	0.013	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.002	0.013	16.034	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.847	0.923	20.319	0.125	0.125	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.016	0.007	23.740	0.005	0.005	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.826	-0.900	19.056	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.019	-0.018	22.154	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.064	-0.030	23.684	0.004	0.004	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.882	-0.940	26.358	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	71	TYR	0	-0.046	-0.047	23.467	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.065	-0.056	20.783	0.004	0.004	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.021	0.010	27.576	0.008	0.008	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.025	-0.005	27.684	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	THR	0	0.010	-0.014	28.048	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.825	-0.890	28.970	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.020	0.013	25.767	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.024	-0.024	24.390	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	79	PHE	0	-0.014	0.001	24.897	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.052	0.019	19.594	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.017	0.018	21.074	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.794	0.887	22.086	0.127	0.127	0.000	0.000	0.000	0.000
79	A	83	TYR	0	0.021	0.016	21.370	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.012	0.015	18.212	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.023	-0.007	21.086	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.031	0.012	23.277	0.007	0.007	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.037	0.016	19.931	0.005	0.005	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.059	-0.028	20.439	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	89	HIS	0	-0.037	-0.027	22.216	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.035	0.014	25.829	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.817	0.898	17.872	0.273	0.273	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.867	0.937	21.973	0.198	0.198	0.000	0.000	0.000	0.000
89	A	93	TRP	0	-0.061	-0.032	26.423	0.010	0.010	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.911	0.955	27.975	0.116	0.116	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.052	-0.006	28.606	0.004	0.004	0.000	0.000	0.000	0.000
92	A	96	PRO	0	-0.029	0.001	33.388	0.002	0.002	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.071	0.021	34.977	0.003	0.003	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.027	-0.017	38.356	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.000	-0.005	41.814	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.001	0.001	41.599	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.025	0.013	39.916	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.026	0.011	33.532	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.000	-0.007	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.000	-0.008	33.268	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.891	0.962	34.967	0.077	0.077	0.000	0.000	0.000	0.000
102	A	106	TRP	0	-0.023	-0.018	35.740	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.013	0.002	33.014	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.861	-0.918	31.127	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.037	-0.022	34.481	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.044	0.029	33.693	0.007	0.007	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.001	0.018	36.618	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.072	0.046	35.656	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.011	0.013	33.108	0.002	0.002	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.002	-0.001	37.081	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	THR	0	0.008	-0.002	38.254	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.025	0.024	38.099	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.017	0.006	34.321	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.018	-0.012	37.814	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.006	-0.010	40.891	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.028	0.015	36.919	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	GLN	0	-0.094	-0.035	37.808	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.075	-0.046	40.506	0.005	0.005	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.040	-0.006	42.945	0.003	0.003	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.920	-0.950	42.787	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.015	0.000	38.572	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.904	0.965	35.518	0.048	0.048	0.000	0.000	0.000	0.000
123	A	127	PHE	0	-0.001	-0.019	34.052	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	ASN	0	0.047	0.018	35.070	0.004	0.004	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.056	0.031	30.239	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.002	-0.002	27.410	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.037	0.036	26.128	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.027	-0.014	27.192	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	GLN	0	-0.030	-0.005	30.416	0.008	0.008	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.797	-0.866	26.046	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.040	-0.025	26.963	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.009	-0.013	28.295	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.004	0.000	29.079	0.005	0.005	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.893	0.918	21.640	0.124	0.124	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.011	0.005	29.217	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.856	0.938	31.435	0.056	0.056	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.030	-0.001	30.458	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.010	-0.003	32.091	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.901	-0.921	24.762	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.038	-0.001	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.004	0.028	25.236	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.036	0.005	22.515	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.040	0.027	25.582	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	CYS	0	-0.018	-0.017	29.152	0.004	0.004	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.012	0.006	25.379	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.021	0.003	25.381	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.015	0.002	28.196	0.004	0.004	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.004	0.000	29.519	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.012	0.017	27.125	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.034	-0.052	29.179	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	CYS	0	-0.074	-0.031	31.766	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	ASN	0	-0.065	-0.034	32.006	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.870	0.956	32.708	0.088	0.088	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.043	-0.033	30.178	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.020	-0.009	27.806	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.009	0.010	30.923	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.848	-0.881	33.971	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.023	0.000	36.369	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.035	-0.015	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.791	-0.892	39.884	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	165	VAL	0	-0.010	-0.003	41.426	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.909	0.947	42.450	0.053	0.053	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.945	-0.963	40.335	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.003	-0.021	36.911	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	MET	0	-0.034	-0.019	38.964	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.019	0.013	41.293	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	TYR	0	-0.016	-0.008	36.243	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.025	-0.023	34.478	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.008	-0.021	37.761	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.016	-0.002	38.567	0.003	0.003	0.000	0.000	0.000	0.000
171	A	175	HIS	0	-0.025	0.005	33.314	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.005	-0.011	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.010	0.021	38.833	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.006	-0.017	41.111	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.822	-0.889	43.322	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.076	-0.051	46.146	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	CYS	0	-0.068	-0.011	47.212	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.798	0.879	49.917	0.024	0.024	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.814	0.914	53.271	0.034	0.034	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.009	-0.001	55.746	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.001	0.005	57.584	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.024	-0.008	61.246	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.010	0.010	63.782	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.036	0.020	66.466	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	CYS	0	-0.060	-0.024	70.257	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.967	0.970	72.555	0.020	0.020	0.000	0.000	0.000	0.000
187	A	191	THR	0	0.000	-0.005	75.669	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	CYS	0	0.028	0.004	72.073	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.053	0.050	73.469	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	GLN	0	-0.001	-0.001	69.561	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.022	0.019	64.102	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	GLN	0	0.045	0.021	63.223	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	THR	0	-0.061	-0.019	57.715	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.004	-0.015	55.578	0.000	0.000	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.010	0.018	52.795	0.000	0.000	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.966	0.972	49.657	0.030	0.030	0.000	0.000	0.000	0.000
197	A	201	GLY	0	0.063	0.047	46.855	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.044	0.013	43.260	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.911	-0.955	46.499	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.036	-0.020	49.692	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.019	0.007	46.539	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	MET	0	0.000	0.021	46.134	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	TYR	0	0.015	0.008	50.090	0.002	0.002	0.000	0.000	0.000	0.000
204	A	208	MET	0	0.007	0.016	51.767	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	209	GLY	0	-0.057	-0.047	53.652	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.054	-0.034	56.629	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.079	0.045	53.843	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.004	0.023	56.451	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	TYR	0	0.003	-0.049	56.625	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.789	-0.895	58.525	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	215	GLN	0	-0.017	-0.019	62.055	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	PHE	0	-0.029	-0.012	57.085	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.893	0.954	59.667	0.027	0.027	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.884	0.952	63.130	0.024	0.024	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.000	0.007	65.118	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.052	-0.017	61.942	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	GLN	0	0.023	0.024	65.265	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.019	-0.012	62.863	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	PRO	0	0.054	0.019	64.999	0.001	0.001	0.000	0.000	0.000	0.000
220	A	224	CYS	0	-0.031	-0.009	66.713	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	THR	0	0.069	0.024	66.732	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	CYS	0	-0.069	-0.023	69.346	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.038	0.026	71.921	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.873	0.929	73.302	0.019	0.019	0.000	0.000	0.000	0.000
225	A	229	GLN	0	0.056	0.021	68.341	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ALA	0	-0.039	-0.001	68.459	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.012	-0.021	68.119	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.917	0.968	59.289	0.031	0.031	0.000	0.000	0.000	0.000
229	A	233	TYR	0	0.031	0.017	63.771	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.017	0.005	58.069	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	VAL	0	0.016	0.008	61.733	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	GLN	0	0.022	0.009	59.148	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	GLN	0	-0.006	0.001	52.820	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.815	-0.896	53.839	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.018	-0.011	49.709	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	PRO	0	0.057	0.039	46.547	0.001	0.001	0.000	0.000	0.000	0.000
237	A	241	PHE	0	0.002	-0.009	44.464	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.025	0.004	49.709	0.000	0.000	0.000	0.000	0.000	0.000
239	A	243	MET	0	-0.016	0.009	45.651	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	MET	0	-0.096	-0.027	50.117	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	SER	0	0.028	-0.018	49.476	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.001	-0.003	52.304	0.002	0.002	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.005	0.000	52.965	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	248	PRO	0	0.010	0.010	51.237	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.000	0.005	54.049	0.001	0.001	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.041	-0.018	57.063	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.005	-0.008	57.208	0.001	0.001	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.857	-0.935	58.368	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.062	-0.022	53.584	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.851	0.909	57.830	0.027	0.027	0.000	0.000	0.000	0.000
251	A	255	HIS	0	0.051	0.030	56.191	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.025	0.020	56.713	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	THR	0	-0.068	-0.039	57.931	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	PHE	0	-0.006	-0.004	51.945	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	THR	0	0.013	0.034	48.453	0.001	0.001	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.017	-0.002	47.072	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.002	0.011	49.034	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	SER	0	0.004	0.010	46.416	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.829	-0.906	48.218	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	264	TYR	0	-0.012	-0.016	45.793	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	265	THR	0	-0.031	-0.014	49.130	0.003	0.003	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.027	0.002	49.354	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	267	ASN	0	-0.008	-0.019	50.196	0.001	0.001	0.000	0.000	0.000	0.000
264	A	268	TYR	0	0.061	0.024	49.483	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.025	0.002	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	270	CYS	0	-0.021	-0.013	45.986	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.013	0.022	45.594	0.003	0.003	0.000	0.000	0.000	0.000
268	A	272	HIS	0	-0.027	-0.019	42.554	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	273	TYR	0	0.063	0.013	43.359	0.002	0.002	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.852	0.928	44.639	0.049	0.049	0.000	0.000	0.000	0.000
271	A	275	HIS	0	0.055	0.031	44.306	0.002	0.002	0.000	0.000	0.000	0.000
272	A	276	ILE	0	-0.009	-0.001	46.438	0.001	0.001	0.000	0.000	0.000	0.000
273	A	277	THR	0	0.000	-0.022	47.021	0.001	0.001	0.000	0.000	0.000	0.000
274	A	278	SER	0	0.045	0.024	49.556	0.002	0.002	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.856	0.925	45.809	0.041	0.041	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.745	-0.856	52.294	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.043	-0.011	54.056	0.002	0.002	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.048	0.003	53.570	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	283	TYR	0	-0.036	-0.051	48.895	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	CYS	0	-0.021	-0.005	49.359	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.010	0.002	42.763	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.771	-0.867	44.325	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.082	0.049	40.150	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.046	-0.032	39.095	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.049	-0.007	40.828	0.002	0.002	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.024	0.013	44.626	0.000	0.000	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.017	-0.007	47.033	0.002	0.002	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.882	0.943	50.812	0.032	0.032	0.000	0.000	0.000	0.000
289	A	293	SER	0	-0.013	-0.019	53.444	0.000	0.000	0.000	0.000	0.000	0.000
290	A	294	SER	0	0.071	0.037	56.746	0.000	0.000	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.903	-0.934	59.500	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	296	TYR	0	-0.027	-0.044	52.751	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.944	0.974	57.922	0.033	0.033	0.000	0.000	0.000	0.000
294	A	298	GLY	0	0.023	0.020	55.617	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	299	PRO	0	-0.040	-0.008	53.053	0.001	0.001	0.000	0.000	0.000	0.000
296	A	300	ILE	0	0.017	0.016	52.446	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	301	THR	0	-0.005	-0.009	48.638	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.797	-0.890	47.313	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	303	VAL	0	-0.019	-0.005	50.351	0.000	0.000	0.000	0.000	0.000	0.000
300	A	304	PHE	0	0.024	-0.005	45.436	0.000	0.000	0.000	0.000	0.000	0.000
301	A	305	TYR	0	-0.002	-0.035	50.240	0.002	0.002	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.881	0.942	48.661	0.032	0.032	0.000	0.000	0.000	0.000
303	A	307	GLU	-1	-0.830	-0.875	51.883	-0.027	-0.027	0.000	0.000	0.000	0.000
304	A	308	ASN	0	-0.047	-0.034	52.256	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.014	-0.016	54.204	0.000	0.000	0.000	0.000	0.000	0.000
306	A	310	TYR	0	-0.022	-0.015	57.204	0.001	0.001	0.000	0.000	0.000	0.000
307	A	311	THR	0	-0.014	-0.028	59.917	0.000	0.000	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.069	-0.027	62.968	0.000	0.000	0.000	0.000	0.000	0.000
309	A	313	THR	-1	-0.918	-0.946	65.563	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	601	HOH	0	-0.013	-0.007	64.282	0.000	0.000	0.000	0.000	0.000	0.000
311	A	602	HOH	0	-0.036	-0.035	38.002	0.002	0.002	0.000	0.000	0.000	0.000
312	A	603	HOH	0	-0.024	-0.025	53.928	0.000	0.000	0.000	0.000	0.000	0.000
313	A	604	HOH	0	0.015	0.016	30.681	0.000	0.000	0.000	0.000	0.000	0.000
314	A	605	HOH	0	0.017	0.001	8.494	-0.072	-0.072	0.000	0.000	0.000	0.000
315	A	606	HOH	0	-0.033	-0.032	73.456	0.000	0.000	0.000	0.000	0.000	0.000
316	A	607	HOH	0	-0.009	-0.008	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	608	HOH	0	0.029	0.020	59.338	0.000	0.000	0.000	0.000	0.000	0.000
318	A	609	HOH	0	0.005	0.007	61.144	0.000	0.000	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.054	-0.040	60.771	0.000	0.000	0.000	0.000	0.000	0.000
320	A	611	HOH	0	-0.018	-0.029	42.199	0.000	0.000	0.000	0.000	0.000	0.000
321	A	612	HOH	0	0.019	0.021	50.055	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	613	HOH	0	0.019	0.008	59.454	0.000	0.000	0.000	0.000	0.000	0.000
323	A	614	HOH	0	0.001	-0.005	42.919	0.000	0.000	0.000	0.000	0.000	0.000
324	A	615	HOH	0	0.017	0.014	59.229	0.000	0.000	0.000	0.000	0.000	0.000
325	A	616	HOH	0	-0.022	-0.018	66.935	0.000	0.000	0.000	0.000	0.000	0.000
326	A	617	HOH	0	-0.039	-0.037	58.451	0.000	0.000	0.000	0.000	0.000	0.000
327	A	618	HOH	0	-0.018	-0.017	56.870	0.001	0.001	0.000	0.000	0.000	0.000
328	A	619	HOH	0	-0.013	-0.008	72.102	0.000	0.000	0.000	0.000	0.000	0.000
329	A	620	HOH	0	0.002	-0.016	52.830	0.000	0.000	0.000	0.000	0.000	0.000
330	A	622	HOH	0	-0.021	-0.011	53.224	0.001	0.001	0.000	0.000	0.000	0.000
331	A	624	HOH	0	-0.011	-0.017	57.517	0.000	0.000	0.000	0.000	0.000	0.000
332	A	625	HOH	0	-0.028	-0.019	53.772	0.000	0.000	0.000	0.000	0.000	0.000
333	A	626	HOH	0	-0.027	-0.023	42.820	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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