FMO DATABASE

FMODB ID: 8588Y

Calculation Name: 3ETU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ETU

Chain ID: A

ChEMBL ID:

UniProt ID: P53847

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4465892.368197
FMO2-HF: Nuclear repulsion	4336655.116606
FMO2-HF: Total energy	-129237.251591
FMO2-MP2: Total energy	-129614.496308

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:37:ASP)

Summations of interaction energy for fragment #1(A:37:ASP)

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.
-21.601	-13.724	5.09	-5.99	-6.979	-0.021

Interaction energy analysis for fragmet #1(A:37:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.960

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	39	SER	0	0.010	0.009	2.600	-10.768	-7.385	0.525	-1.706	-2.203	0.001
4	A	40	ASP	-1	-0.873	-0.940	2.409	37.263	39.570	4.391	-3.222	-3.477	-0.029
5	A	41	LEU	0	-0.007	-0.012	3.216	-10.847	-8.660	0.174	-1.062	-1.299	0.007
6	A	42	LEU	0	-0.007	0.004	5.930	-5.573	-5.573	0.000	0.000	0.000	0.000
7	A	43	GLN	0	-0.005	-0.016	6.895	-3.075	-3.075	0.000	0.000	0.000	0.000
8	A	44	ARG	1	0.841	0.905	8.034	-33.649	-33.649	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.793	-0.882	9.728	24.587	24.587	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.046	-0.018	11.627	-2.227	-2.227	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.032	-0.018	11.373	-1.827	-1.827	0.000	0.000	0.000	0.000
12	A	48	LEU	0	0.019	0.006	13.024	-1.333	-1.333	0.000	0.000	0.000	0.000
13	A	49	ALA	0	-0.025	0.012	15.839	-1.175	-1.175	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.100	-0.066	17.188	-1.899	-1.899	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.916	-0.949	18.752	15.447	15.447	0.000	0.000	0.000	0.000
16	A	52	LEU	0	0.036	0.004	20.498	-0.714	-0.714	0.000	0.000	0.000	0.000
17	A	53	ASN	0	0.002	0.000	23.221	-1.036	-1.036	0.000	0.000	0.000	0.000
18	A	54	ILE	0	-0.013	-0.006	20.424	-0.669	-0.669	0.000	0.000	0.000	0.000
19	A	55	LEU	0	0.019	0.009	23.554	-0.620	-0.620	0.000	0.000	0.000	0.000
20	A	56	ASP	-1	-0.837	-0.889	26.375	9.665	9.665	0.000	0.000	0.000	0.000
21	A	57	ASN	0	0.010	-0.013	27.761	-0.807	-0.807	0.000	0.000	0.000	0.000
22	A	58	LEU	0	-0.012	-0.010	27.485	-0.416	-0.416	0.000	0.000	0.000	0.000
23	A	59	LYS	1	0.933	0.945	29.875	-10.101	-10.101	0.000	0.000	0.000	0.000
24	A	60	THR	0	-0.058	-0.027	32.233	-0.428	-0.428	0.000	0.000	0.000	0.000
25	A	61	PHE	0	-0.014	-0.020	32.656	-0.287	-0.287	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.034	0.020	31.944	-0.269	-0.269	0.000	0.000	0.000	0.000
27	A	63	ASN	0	-0.004	-0.001	35.706	-0.275	-0.275	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.027	-0.008	37.178	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	65	ILE	0	0.021	0.013	36.026	-0.218	-0.218	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.950	0.980	39.613	-7.621	-7.621	0.000	0.000	0.000	0.000
31	A	67	GLU	-1	-0.871	-0.905	41.426	6.714	6.714	0.000	0.000	0.000	0.000
32	A	68	VAL	0	0.003	-0.003	42.905	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	69	LYS	1	0.872	0.925	42.025	-7.372	-7.372	0.000	0.000	0.000	0.000
34	A	70	THR	0	-0.052	-0.026	44.919	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	71	ASN	0	0.000	-0.020	47.168	-0.209	-0.209	0.000	0.000	0.000	0.000
36	A	72	LEU	0	-0.022	-0.003	47.250	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	73	ASN	0	-0.111	-0.072	47.198	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	74	ILE	0	-0.019	0.004	50.746	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.039	-0.026	53.019	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	76	GLU	-1	-0.809	-0.883	52.762	5.660	5.660	0.000	0.000	0.000	0.000
41	A	77	LEU	0	-0.069	-0.056	52.770	0.126	0.126	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.806	-0.866	53.513	5.638	5.638	0.000	0.000	0.000	0.000
43	A	79	ASN	0	0.027	-0.015	51.222	0.126	0.126	0.000	0.000	0.000	0.000
44	A	80	CYS	0	-0.058	-0.007	48.068	0.151	0.151	0.000	0.000	0.000	0.000
45	A	81	TYR	0	0.013	0.006	47.993	0.211	0.211	0.000	0.000	0.000	0.000
46	A	82	TYR	0	-0.030	-0.051	48.344	0.159	0.159	0.000	0.000	0.000	0.000
47	A	83	SER	0	-0.012	-0.002	45.275	0.105	0.105	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.009	-0.016	43.375	0.224	0.224	0.000	0.000	0.000	0.000
49	A	85	GLN	0	0.010	0.023	43.741	0.095	0.095	0.000	0.000	0.000	0.000
50	A	86	SER	0	-0.042	-0.022	42.744	0.111	0.111	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.021	0.000	37.628	0.213	0.213	0.000	0.000	0.000	0.000
52	A	88	ARG	1	0.879	0.911	38.916	-7.326	-7.326	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.929	0.980	40.030	-7.206	-7.206	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.912	0.959	32.556	-9.179	-9.179	0.000	0.000	0.000	0.000
55	A	91	MET	0	-0.032	-0.014	35.007	0.195	0.195	0.000	0.000	0.000	0.000
56	A	92	ARG	1	0.847	0.932	35.013	-7.281	-7.281	0.000	0.000	0.000	0.000
57	A	93	ASN	0	-0.067	-0.048	35.804	0.024	0.024	0.000	0.000	0.000	0.000
58	A	94	ASN	0	-0.020	0.012	29.778	0.385	0.385	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.062	0.023	29.248	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	96	ALA	0	-0.008	-0.009	25.702	0.224	0.224	0.000	0.000	0.000	0.000
61	A	97	TYR	0	-0.010	-0.009	26.706	0.172	0.172	0.000	0.000	0.000	0.000
62	A	98	LEU	0	0.029	0.004	28.797	0.115	0.115	0.000	0.000	0.000	0.000
63	A	99	LYS	1	0.920	0.963	23.897	-11.383	-11.383	0.000	0.000	0.000	0.000
64	A	100	GLN	0	-0.038	-0.007	23.889	0.158	0.158	0.000	0.000	0.000	0.000
65	A	101	SER	0	0.036	0.019	22.326	-0.409	-0.409	0.000	0.000	0.000	0.000
66	A	102	PHE	0	0.044	0.017	24.377	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	103	ASN	0	0.034	0.006	27.233	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	104	PHE	0	0.027	0.026	25.941	-0.246	-0.246	0.000	0.000	0.000	0.000
69	A	105	GLN	0	0.075	0.038	27.957	-0.564	-0.564	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.003	-0.001	29.718	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	107	SER	0	-0.038	-0.018	30.894	-0.302	-0.302	0.000	0.000	0.000	0.000
72	A	108	ILE	0	0.003	-0.002	30.064	-0.268	-0.268	0.000	0.000	0.000	0.000
73	A	109	SER	0	0.002	-0.009	33.921	-0.295	-0.295	0.000	0.000	0.000	0.000
74	A	110	THR	0	0.006	0.004	35.927	-0.180	-0.180	0.000	0.000	0.000	0.000
75	A	111	TYR	0	0.021	0.015	36.674	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.027	0.009	37.743	-0.249	-0.249	0.000	0.000	0.000	0.000
77	A	113	ASP	-1	-0.699	-0.815	40.157	7.416	7.416	0.000	0.000	0.000	0.000
78	A	114	THR	0	-0.085	-0.044	41.644	-0.207	-0.207	0.000	0.000	0.000	0.000
79	A	115	LEU	0	0.012	-0.005	41.109	-0.141	-0.141	0.000	0.000	0.000	0.000
80	A	116	HIS	0	-0.012	0.011	44.144	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	117	LEU	0	0.013	-0.004	46.223	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	118	GLU	-1	-0.853	-0.903	45.897	6.761	6.761	0.000	0.000	0.000	0.000
83	A	119	LEU	0	0.046	0.030	48.685	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	120	VAL	0	0.028	0.015	50.584	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	121	SER	0	-0.059	-0.054	51.211	-0.174	-0.174	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.061	-0.033	52.016	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	123	LEU	0	0.020	0.015	54.235	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	124	TYR	0	0.025	-0.005	56.347	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.923	0.967	53.923	-5.934	-5.934	0.000	0.000	0.000	0.000
90	A	126	ILE	0	0.021	0.024	57.624	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	127	LEU	0	0.019	0.015	60.749	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	128	THR	0	-0.070	-0.041	61.318	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	129	ASN	0	-0.010	-0.017	62.204	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	130	GLY	0	-0.005	-0.005	64.214	0.019	0.019	0.000	0.000	0.000	0.000
95	A	131	PHE	0	-0.037	0.000	62.911	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	132	TRP	0	-0.001	-0.012	66.455	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	133	LYS	1	0.897	0.967	66.497	-4.703	-4.703	0.000	0.000	0.000	0.000
98	A	134	ILE	0	0.002	-0.001	68.494	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	135	THR	0	-0.001	-0.005	69.269	0.047	0.047	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.948	-1.001	71.239	4.380	4.380	0.000	0.000	0.000	0.000
101	A	137	ASN	0	-0.061	-0.038	73.032	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	138	SER	0	0.033	0.044	74.138	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	139	ILE	0	0.010	0.007	73.097	0.066	0.066	0.000	0.000	0.000	0.000
104	A	140	GLN	0	-0.022	-0.006	72.286	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	141	PHE	0	0.021	0.009	69.477	0.065	0.065	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.002	0.003	69.911	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	143	PRO	0	0.016	0.015	69.585	0.078	0.078	0.000	0.000	0.000	0.000
108	A	144	THR	0	-0.024	-0.024	68.148	0.032	0.032	0.000	0.000	0.000	0.000
109	A	145	VAL	0	-0.013	0.002	63.639	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.831	-0.903	64.349	4.845	4.845	0.000	0.000	0.000	0.000
111	A	147	TRP	0	-0.049	-0.020	57.369	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.028	0.011	58.105	0.061	0.061	0.000	0.000	0.000	0.000
113	A	149	LYS	1	0.926	0.944	53.035	-6.089	-6.089	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.896	-0.950	56.246	5.702	5.702	0.000	0.000	0.000	0.000
115	A	151	LYS	1	0.777	0.894	59.233	-4.997	-4.997	0.000	0.000	0.000	0.000
116	A	152	VAL	0	0.047	0.030	58.137	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	153	HIS	0	-0.030	-0.028	61.443	0.009	0.009	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.038	-0.012	59.882	0.072	0.072	0.000	0.000	0.000	0.000
119	A	155	GLU	-1	-0.837	-0.911	63.758	4.655	4.655	0.000	0.000	0.000	0.000
120	A	156	TYR	0	-0.029	-0.039	65.316	0.093	0.093	0.000	0.000	0.000	0.000
121	A	157	ASP	-1	-0.822	-0.915	65.902	4.636	4.636	0.000	0.000	0.000	0.000
122	A	158	THR	0	0.074	0.038	62.511	0.025	0.025	0.000	0.000	0.000	0.000
123	A	159	PHE	0	-0.018	-0.016	59.044	0.092	0.092	0.000	0.000	0.000	0.000
124	A	160	MET	0	-0.033	-0.023	61.250	0.119	0.119	0.000	0.000	0.000	0.000
125	A	161	ASP	-1	-0.831	-0.886	63.142	4.874	4.874	0.000	0.000	0.000	0.000
126	A	162	PHE	0	-0.008	-0.004	56.130	0.059	0.059	0.000	0.000	0.000	0.000
127	A	163	VAL	0	-0.005	-0.002	57.946	0.098	0.098	0.000	0.000	0.000	0.000
128	A	164	ALA	0	0.010	-0.001	58.449	0.065	0.065	0.000	0.000	0.000	0.000
129	A	165	GLN	0	-0.004	0.004	57.147	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.046	-0.026	53.873	0.068	0.068	0.000	0.000	0.000	0.000
131	A	167	TYR	0	-0.026	-0.017	51.693	0.165	0.165	0.000	0.000	0.000	0.000
132	A	168	PHE	0	-0.053	-0.036	55.860	0.032	0.032	0.000	0.000	0.000	0.000
133	A	169	PRO	0	0.057	0.045	56.266	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	170	LYS	1	0.803	0.875	55.104	-5.714	-5.714	0.000	0.000	0.000	0.000
135	A	171	GLY	0	0.025	0.031	60.924	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.031	-0.022	60.875	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	173	LEU	0	0.006	0.007	54.783	0.056	0.056	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.821	-0.896	54.324	5.785	5.785	0.000	0.000	0.000	0.000
139	A	175	ASN	0	0.011	-0.013	52.657	0.214	0.214	0.000	0.000	0.000	0.000
140	A	176	GLN	0	-0.010	0.004	50.019	0.074	0.074	0.000	0.000	0.000	0.000
141	A	177	ALA	0	0.022	0.026	49.408	0.098	0.098	0.000	0.000	0.000	0.000
142	A	178	TRP	0	-0.001	-0.006	45.142	0.124	0.124	0.000	0.000	0.000	0.000
143	A	179	PHE	0	0.021	0.030	45.697	0.130	0.130	0.000	0.000	0.000	0.000
144	A	180	ILE	0	0.008	-0.006	46.804	0.083	0.083	0.000	0.000	0.000	0.000
145	A	181	LEU	0	-0.010	-0.019	44.984	0.123	0.123	0.000	0.000	0.000	0.000
146	A	182	ASP	-1	-0.785	-0.900	41.509	7.421	7.421	0.000	0.000	0.000	0.000
147	A	183	MET	0	-0.165	-0.047	40.876	0.182	0.182	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.045	-0.034	37.709	0.047	0.047	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.004	-0.020	39.093	0.230	0.230	0.000	0.000	0.000	0.000
150	A	186	ALA	0	0.018	0.005	41.413	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.842	-0.919	44.277	6.805	6.805	0.000	0.000	0.000	0.000
152	A	188	SER	0	-0.003	-0.023	43.504	-0.170	-0.170	0.000	0.000	0.000	0.000
153	A	189	GLN	0	0.001	0.016	44.783	-0.189	-0.189	0.000	0.000	0.000	0.000
154	A	190	GLU	-1	-0.938	-0.968	47.303	5.990	5.990	0.000	0.000	0.000	0.000
155	A	191	GLN	0	-0.013	-0.020	48.207	-0.194	-0.194	0.000	0.000	0.000	0.000
156	A	192	VAL	0	0.023	0.008	48.334	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.888	0.945	48.144	-6.419	-6.419	0.000	0.000	0.000	0.000
158	A	194	ALA	0	0.016	0.019	53.259	-0.128	-0.128	0.000	0.000	0.000	0.000
159	A	195	LYS	1	0.875	0.953	53.370	-5.905	-5.905	0.000	0.000	0.000	0.000
160	A	196	LEU	0	0.057	0.029	52.777	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	197	ASN	0	0.019	-0.005	56.589	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	198	THR	0	-0.045	-0.029	58.899	-0.106	-0.106	0.000	0.000	0.000	0.000
163	A	199	ILE	0	0.027	0.021	57.683	-0.096	-0.096	0.000	0.000	0.000	0.000
164	A	200	MET	0	0.006	0.025	61.048	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	201	LYS	1	0.867	0.912	62.742	-4.930	-4.930	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.909	-0.953	64.532	4.755	4.755	0.000	0.000	0.000	0.000
167	A	203	TYR	0	-0.013	-0.005	63.879	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	204	MET	0	0.010	0.019	61.892	0.001	0.001	0.000	0.000	0.000	0.000
169	A	205	ASN	0	-0.017	-0.018	66.658	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.031	0.008	68.530	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	207	SER	0	0.034	-0.013	67.952	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.975	0.997	69.160	-4.569	-4.569	0.000	0.000	0.000	0.000
173	A	209	ILE	0	0.074	0.044	70.968	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	210	VAL	0	0.013	0.010	73.626	-0.080	-0.080	0.000	0.000	0.000	0.000
175	A	211	SER	0	-0.069	-0.039	73.757	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	212	MET	0	-0.024	0.003	73.911	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.020	0.007	76.899	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	214	LYS	1	0.895	0.950	77.135	-4.176	-4.176	0.000	0.000	0.000	0.000
179	A	215	ASN	0	-0.066	-0.029	77.803	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	216	SER	0	-0.048	-0.032	80.741	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	217	ILE	0	0.019	0.021	83.316	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	218	PHE	0	-0.007	-0.009	85.696	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	219	ILE	0	0.000	0.027	84.648	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.025	0.001	88.483	0.012	0.012	0.000	0.000	0.000	0.000
185	A	221	GLY	0	0.014	-0.005	89.505	0.012	0.012	0.000	0.000	0.000	0.000
186	A	222	LYS	1	0.821	0.914	81.442	-3.876	-3.876	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.857	-0.895	85.983	3.598	3.598	0.000	0.000	0.000	0.000
188	A	224	ILE	0	-0.046	-0.035	82.018	0.058	0.058	0.000	0.000	0.000	0.000
189	A	225	SER	0	0.032	0.014	83.336	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	226	TYR	0	-0.007	-0.029	79.756	0.042	0.042	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.934	-0.943	81.022	3.950	3.950	0.000	0.000	0.000	0.000
192	A	228	ASN	0	0.034	-0.008	80.985	0.032	0.032	0.000	0.000	0.000	0.000
193	A	229	GLU	-1	-0.974	-0.973	81.014	3.907	3.907	0.000	0.000	0.000	0.000
194	A	230	LYS	1	0.923	0.958	76.955	-4.105	-4.105	0.000	0.000	0.000	0.000
195	A	231	ASN	0	0.007	0.011	75.316	0.006	0.006	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.018	0.003	75.832	0.067	0.067	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.023	-0.006	77.355	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	234	VAL	0	0.012	0.004	78.058	0.061	0.061	0.000	0.000	0.000	0.000
199	A	235	PHE	0	-0.010	-0.012	77.638	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	236	SER	0	-0.006	-0.015	80.774	0.017	0.017	0.000	0.000	0.000	0.000
201	A	237	LYS	1	0.928	0.962	83.428	-3.748	-3.748	0.000	0.000	0.000	0.000
202	A	238	SER	0	-0.015	-0.034	85.830	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	239	SER	0	-0.006	-0.009	89.653	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	240	SER	0	-0.018	-0.005	91.469	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	241	HIS	0	0.037	0.021	93.760	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.008	0.012	95.561	0.002	0.002	0.000	0.000	0.000	0.000
207	A	243	GLN	0	-0.035	-0.032	96.532	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	244	HIS	0	0.033	0.039	94.125	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	245	CYS	0	-0.004	-0.010	95.258	0.031	0.031	0.000	0.000	0.000	0.000
210	A	246	VAL	0	0.072	0.025	94.966	0.035	0.035	0.000	0.000	0.000	0.000
211	A	247	SER	0	-0.021	-0.021	95.691	0.020	0.020	0.000	0.000	0.000	0.000
212	A	248	THR	0	0.031	0.018	91.000	0.012	0.012	0.000	0.000	0.000	0.000
213	A	249	VAL	0	0.015	0.034	90.670	0.046	0.046	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.013	-0.004	90.509	0.036	0.036	0.000	0.000	0.000	0.000
215	A	251	THR	0	0.017	0.012	90.758	0.028	0.028	0.000	0.000	0.000	0.000
216	A	252	SER	0	-0.002	-0.004	86.835	0.039	0.039	0.000	0.000	0.000	0.000
217	A	253	PHE	0	0.000	-0.019	86.137	0.053	0.053	0.000	0.000	0.000	0.000
218	A	254	GLU	-1	-0.803	-0.901	86.982	3.551	3.551	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.025	0.025	84.802	0.024	0.024	0.000	0.000	0.000	0.000
220	A	256	VAL	0	-0.009	-0.012	81.512	0.049	0.049	0.000	0.000	0.000	0.000
221	A	257	CYS	0	-0.049	-0.025	82.558	0.035	0.035	0.000	0.000	0.000	0.000
222	A	258	ASP	-1	-0.797	-0.893	84.251	3.707	3.707	0.000	0.000	0.000	0.000
223	A	259	PHE	0	-0.005	0.012	75.271	0.033	0.033	0.000	0.000	0.000	0.000
224	A	260	MET	0	-0.026	0.000	79.027	0.047	0.047	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.033	-0.006	80.309	0.028	0.028	0.000	0.000	0.000	0.000
226	A	262	ASP	-1	-0.911	-0.962	81.623	3.857	3.857	0.000	0.000	0.000	0.000
227	A	263	GLY	0	0.033	0.036	78.653	0.027	0.027	0.000	0.000	0.000	0.000
228	A	264	LEU	0	-0.054	-0.017	74.210	0.071	0.071	0.000	0.000	0.000	0.000
229	A	265	ALA	0	0.065	0.040	72.088	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	266	PHE	0	-0.050	-0.040	73.786	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.837	0.888	65.739	-4.823	-4.823	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.787	-0.887	70.552	4.551	4.551	0.000	0.000	0.000	0.000
233	A	269	ARG	1	0.834	0.911	73.336	-4.126	-4.126	0.000	0.000	0.000	0.000
234	A	270	LYS	1	0.865	0.941	74.990	-4.221	-4.221	0.000	0.000	0.000	0.000
235	A	271	THR	0	-0.017	-0.005	71.344	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	272	LEU	0	0.011	0.002	74.418	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	273	SER	0	0.006	-0.018	76.747	-0.059	-0.059	0.000	0.000	0.000	0.000
238	A	274	TYR	0	-0.014	0.009	75.556	-0.056	-0.056	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.852	-0.931	74.644	4.172	4.172	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.065	-0.032	77.806	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.026	0.012	80.885	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	278	PRO	0	0.023	0.002	82.035	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	279	LEU	0	-0.013	0.003	82.485	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	280	PHE	0	0.010	-0.015	82.233	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	281	ASN	0	0.011	-0.011	86.699	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	282	THR	0	-0.057	-0.019	88.108	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	283	GLU	-1	-0.800	-0.899	87.539	3.552	3.552	0.000	0.000	0.000	0.000
248	A	284	PHE	0	-0.004	0.012	90.414	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	285	THR	0	0.014	0.000	92.117	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.818	0.905	90.275	-3.584	-3.584	0.000	0.000	0.000	0.000
251	A	287	PHE	0	0.033	0.016	93.247	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	288	VAL	0	0.015	0.007	95.320	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	289	LYS	1	0.846	0.888	97.747	-3.313	-3.313	0.000	0.000	0.000	0.000
254	A	290	ASN	0	-0.018	-0.013	96.238	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	291	ASN	0	-0.069	-0.025	97.008	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	292	ALA	0	0.073	0.036	100.827	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	293	SER	0	0.016	0.014	103.557	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	294	ILE	0	0.004	0.004	101.715	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	295	ILE	0	-0.044	-0.023	98.886	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	296	LEU	0	-0.050	-0.051	102.930	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	297	GLU	-1	-0.848	-0.878	106.105	2.904	2.904	0.000	0.000	0.000	0.000
262	A	298	SER	0	-0.040	-0.023	108.703	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	299	LEU	0	0.005	-0.010	108.856	0.023	0.023	0.000	0.000	0.000	0.000
264	A	300	ASP	-1	-0.855	-0.923	107.998	2.974	2.974	0.000	0.000	0.000	0.000
265	A	301	SER	0	-0.025	-0.003	105.205	0.007	0.007	0.000	0.000	0.000	0.000
266	A	302	PRO	0	0.060	0.023	103.009	0.019	0.019	0.000	0.000	0.000	0.000
267	A	303	LEU	0	-0.006	-0.003	99.073	0.039	0.039	0.000	0.000	0.000	0.000
268	A	304	LYS	1	0.815	0.899	99.765	-3.001	-3.001	0.000	0.000	0.000	0.000
269	A	305	ASN	0	-0.004	-0.005	100.403	0.009	0.009	0.000	0.000	0.000	0.000
270	A	306	LEU	0	0.016	0.025	93.643	0.020	0.020	0.000	0.000	0.000	0.000
271	A	307	VAL	0	0.041	0.009	95.581	0.037	0.037	0.000	0.000	0.000	0.000
272	A	308	SER	0	-0.017	-0.010	96.283	0.034	0.034	0.000	0.000	0.000	0.000
273	A	309	VAL	0	0.008	-0.002	93.098	0.023	0.023	0.000	0.000	0.000	0.000
274	A	310	ILE	0	0.029	0.020	90.587	0.036	0.036	0.000	0.000	0.000	0.000
275	A	311	ASN	0	-0.005	0.005	91.531	0.050	0.050	0.000	0.000	0.000	0.000
276	A	312	ASN	0	0.007	-0.015	92.873	0.018	0.018	0.000	0.000	0.000	0.000
277	A	313	LYS	1	0.751	0.859	88.781	-3.574	-3.574	0.000	0.000	0.000	0.000
278	A	314	LEU	0	0.042	0.014	87.227	0.052	0.052	0.000	0.000	0.000	0.000
279	A	315	THR	0	-0.041	-0.016	88.185	0.023	0.023	0.000	0.000	0.000	0.000
280	A	316	ARG	1	0.926	0.955	87.895	-3.577	-3.577	0.000	0.000	0.000	0.000
281	A	317	LEU	0	0.012	0.016	81.815	0.044	0.044	0.000	0.000	0.000	0.000
282	A	318	VAL	0	-0.001	0.024	83.852	0.047	0.047	0.000	0.000	0.000	0.000
283	A	319	ALA	0	-0.005	-0.009	84.091	0.038	0.038	0.000	0.000	0.000	0.000
284	A	320	LYS	1	0.841	0.917	81.713	-3.855	-3.855	0.000	0.000	0.000	0.000
285	A	321	SER	0	-0.037	-0.026	79.656	0.052	0.052	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.837	-0.926	78.813	4.155	4.155	0.000	0.000	0.000	0.000
287	A	323	VAL	0	-0.057	-0.016	78.530	0.027	0.027	0.000	0.000	0.000	0.000
288	A	324	THR	0	0.008	-0.009	80.890	-0.033	-0.033	0.000	0.000	0.000	0.000
289	A	325	ASN	0	-0.039	-0.036	80.384	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	326	TRP	0	-0.047	0.009	82.510	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	327	THR	0	0.029	0.007	85.632	0.003	0.003	0.000	0.000	0.000	0.000
292	A	328	HIS	0	0.011	-0.004	88.656	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	329	SER	0	0.024	0.026	91.156	0.005	0.005	0.000	0.000	0.000	0.000
294	A	330	GLY	0	0.063	0.043	94.290	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	331	LYS	1	0.811	0.888	95.719	-3.173	-3.173	0.000	0.000	0.000	0.000
296	A	332	GLU	-1	-0.813	-0.895	97.999	3.257	3.257	0.000	0.000	0.000	0.000
297	A	333	ILE	0	0.032	0.011	96.242	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	334	GLN	0	-0.015	-0.010	97.695	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	335	ASP	-1	-0.786	-0.883	101.293	3.088	3.088	0.000	0.000	0.000	0.000
300	A	336	LEU	0	-0.023	-0.009	100.857	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	337	LEU	0	-0.012	-0.001	99.774	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	338	MET	0	-0.030	0.011	104.239	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	339	ASN	0	0.030	0.001	107.059	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	340	LYS	1	0.882	0.943	108.791	-2.877	-2.877	0.000	0.000	0.000	0.000
305	A	341	GLN	0	0.028	0.005	110.932	0.018	0.018	0.000	0.000	0.000	0.000
306	A	342	LEU	0	-0.009	0.007	105.446	0.000	0.000	0.000	0.000	0.000	0.000
307	A	343	TYR	0	-0.009	-0.026	106.859	0.023	0.023	0.000	0.000	0.000	0.000
308	A	344	TYR	0	0.025	-0.006	108.241	0.006	0.006	0.000	0.000	0.000	0.000
309	A	345	ASN	0	0.031	0.015	108.535	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	346	LEU	0	0.031	0.033	103.036	0.008	0.008	0.000	0.000	0.000	0.000
311	A	347	LEU	0	-0.046	-0.012	106.759	0.006	0.006	0.000	0.000	0.000	0.000
312	A	348	LEU	0	-0.010	-0.009	109.249	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	349	ASP	-1	-0.891	-0.958	105.985	3.015	3.015	0.000	0.000	0.000	0.000
314	A	350	LYS	1	0.750	0.854	101.462	-3.140	-3.140	0.000	0.000	0.000	0.000
315	A	351	VAL	0	-0.042	-0.026	106.669	0.001	0.001	0.000	0.000	0.000	0.000
316	A	352	LEU	0	-0.023	-0.023	109.815	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	353	GLU	-1	-0.848	-0.881	103.285	3.136	3.136	0.000	0.000	0.000	0.000
318	A	354	SER	0	-0.072	-0.037	106.806	0.001	0.001	0.000	0.000	0.000	0.000
319	A	355	HIS	0	-0.031	0.005	108.423	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ASP)