FMO DATABASE

FMODB ID: N217Q

Calculation Name: 3IEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IEG

Chain ID: A

ChEMBL ID:

UniProt ID: Q91YW3

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5028415.695188
FMO2-HF: Nuclear repulsion	4883609.249534
FMO2-HF: Total energy	-144806.445654
FMO2-MP2: Total energy	-145226.861235

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
-8.122	-3.473	1.245	-2.546	-3.348	0.015

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.009

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	37	VAL	0	0.018	0.002	3.239	-2.408	0.080	0.209	-1.220	-1.477	0.009
4	A	38	GLU	-1	-0.905	-0.950	2.673	-3.933	-2.041	1.035	-1.241	-1.686	0.006
5	A	39	LYS	1	0.943	0.979	3.855	-0.893	-0.624	0.001	-0.085	-0.185	0.000
6	A	40	HIS	1	0.853	0.896	5.733	-0.837	-0.837	0.000	0.000	0.000	0.000
7	A	41	LEU	0	0.003	0.010	6.881	-0.357	-0.357	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.896	-0.949	7.906	0.020	0.020	0.000	0.000	0.000	0.000
9	A	43	LEU	0	-0.030	-0.031	9.676	-0.109	-0.109	0.000	0.000	0.000	0.000
10	A	44	GLY	0	0.066	0.036	11.639	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	45	LYS	1	0.971	0.995	12.791	-0.318	-0.318	0.000	0.000	0.000	0.000
12	A	46	LYS	1	0.883	0.947	12.871	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	47	LEU	0	0.004	-0.004	15.169	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.005	-0.007	17.171	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	49	ALA	0	-0.060	-0.024	18.578	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	50	ALA	0	-0.023	-0.007	20.213	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	51	GLY	0	0.032	0.023	22.164	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	52	GLN	0	-0.039	-0.016	20.666	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	53	LEU	0	0.029	0.003	20.308	0.024	0.024	0.000	0.000	0.000	0.000
20	A	54	ALA	0	0.019	0.004	20.504	0.026	0.026	0.000	0.000	0.000	0.000
21	A	55	ASP	-1	-0.835	-0.924	18.390	0.149	0.149	0.000	0.000	0.000	0.000
22	A	56	ALA	0	-0.023	-0.014	16.215	0.034	0.034	0.000	0.000	0.000	0.000
23	A	57	LEU	0	-0.036	-0.021	15.803	0.063	0.063	0.000	0.000	0.000	0.000
24	A	58	SER	0	0.008	-0.002	16.324	0.053	0.053	0.000	0.000	0.000	0.000
25	A	59	GLN	0	0.025	0.041	11.280	0.114	0.114	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.015	-0.003	11.417	0.161	0.161	0.000	0.000	0.000	0.000
27	A	61	HIS	0	0.037	0.016	12.672	0.105	0.105	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.002	0.018	10.791	0.031	0.031	0.000	0.000	0.000	0.000
29	A	63	ALA	0	-0.060	-0.037	8.073	0.150	0.150	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.032	-0.020	8.851	0.198	0.198	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.910	-0.954	11.498	0.392	0.392	0.000	0.000	0.000	0.000
32	A	66	GLY	0	-0.103	-0.039	7.470	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	67	ASP	-1	-0.926	-0.980	6.676	1.237	1.237	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.015	0.014	8.713	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	69	ASP	-1	-0.865	-0.925	11.390	0.262	0.262	0.000	0.000	0.000	0.000
36	A	70	ASN	0	-0.039	-0.016	7.288	-0.472	-0.472	0.000	0.000	0.000	0.000
37	A	71	TYR	0	0.075	0.019	10.810	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	72	ILE	0	0.017	0.003	9.322	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	73	ALA	0	-0.005	0.020	10.021	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.022	-0.026	11.980	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	75	TYR	0	0.029	0.012	15.372	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	76	ARG	1	0.892	0.943	12.900	-0.522	-0.522	0.000	0.000	0.000	0.000
43	A	77	ARG	1	0.844	0.873	15.519	-0.448	-0.448	0.000	0.000	0.000	0.000
44	A	78	ALA	0	0.031	0.023	17.092	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	79	THR	0	-0.061	-0.030	18.838	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	80	VAL	0	0.022	0.015	18.179	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	81	PHE	0	0.003	-0.011	20.472	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	82	LEU	0	0.014	-0.001	23.340	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.008	0.011	23.785	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	84	MET	0	-0.099	-0.037	22.399	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	85	GLY	0	0.030	0.029	26.823	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.891	0.939	25.862	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	87	SER	0	0.043	0.004	26.689	0.014	0.014	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.964	0.982	27.785	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	89	ALA	0	-0.008	-0.004	23.902	0.002	0.002	0.000	0.000	0.000	0.000
56	A	90	ALA	0	0.024	0.017	23.008	0.018	0.018	0.000	0.000	0.000	0.000
57	A	91	LEU	0	0.040	0.024	23.286	0.017	0.017	0.000	0.000	0.000	0.000
58	A	92	PRO	0	-0.002	0.004	23.019	0.006	0.006	0.000	0.000	0.000	0.000
59	A	93	ASP	-1	-0.733	-0.825	19.059	0.342	0.342	0.000	0.000	0.000	0.000
60	A	94	LEU	0	-0.023	-0.015	20.102	0.021	0.021	0.000	0.000	0.000	0.000
61	A	95	THR	0	-0.045	-0.033	22.171	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	96	LYS	1	0.963	1.005	17.241	-0.315	-0.315	0.000	0.000	0.000	0.000
63	A	97	VAL	0	-0.014	-0.011	17.049	0.007	0.007	0.000	0.000	0.000	0.000
64	A	98	ILE	0	-0.034	-0.012	18.978	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	99	ALA	0	-0.053	-0.024	21.213	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	100	LEU	0	-0.036	-0.009	15.032	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.828	0.915	16.251	-0.223	-0.223	0.000	0.000	0.000	0.000
68	A	102	MET	0	0.036	0.018	19.540	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.832	-0.904	21.135	0.162	0.162	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.043	-0.007	16.969	0.004	0.004	0.000	0.000	0.000	0.000
71	A	105	THR	0	0.021	-0.001	21.480	0.006	0.006	0.000	0.000	0.000	0.000
72	A	106	ALA	0	0.082	0.045	21.753	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	107	ALA	0	-0.051	-0.036	20.790	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.875	0.940	22.901	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	109	LEU	0	0.029	0.028	26.043	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	110	GLN	0	-0.022	-0.016	24.564	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.807	0.859	26.380	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	112	GLY	0	0.067	0.038	28.047	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	113	HIS	0	0.010	0.014	29.543	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.098	-0.043	27.421	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.009	-0.006	31.034	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	116	LEU	0	0.064	0.034	33.751	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.954	0.978	33.660	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	118	GLN	0	-0.077	-0.050	31.959	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	119	GLY	0	0.062	0.043	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	120	LYS	1	0.858	0.951	34.438	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	121	LEU	0	0.006	-0.003	37.107	0.004	0.004	0.000	0.000	0.000	0.000
88	A	122	ASP	-1	-0.801	-0.893	38.745	0.065	0.065	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.946	-0.991	33.779	0.094	0.094	0.000	0.000	0.000	0.000
90	A	124	ALA	0	-0.016	-0.001	33.842	0.006	0.006	0.000	0.000	0.000	0.000
91	A	125	GLU	-1	-0.886	-0.949	34.458	0.068	0.068	0.000	0.000	0.000	0.000
92	A	126	ASP	-1	-0.936	-0.955	33.236	0.091	0.091	0.000	0.000	0.000	0.000
93	A	127	ASP	-1	-0.751	-0.860	29.582	0.133	0.133	0.000	0.000	0.000	0.000
94	A	128	PHE	0	0.006	-0.014	31.229	0.005	0.005	0.000	0.000	0.000	0.000
95	A	129	LYS	1	0.986	0.982	33.316	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	130	LYS	1	0.847	0.923	30.098	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	131	VAL	0	-0.019	0.004	28.204	0.003	0.003	0.000	0.000	0.000	0.000
98	A	132	LEU	0	0.034	0.018	30.119	0.001	0.001	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.877	0.945	32.150	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	134	SER	0	-0.068	-0.029	26.631	0.004	0.004	0.000	0.000	0.000	0.000
101	A	135	ASN	0	-0.058	-0.033	26.907	0.011	0.011	0.000	0.000	0.000	0.000
102	A	136	PRO	0	0.016	0.042	27.450	0.007	0.007	0.000	0.000	0.000	0.000
103	A	137	SER	0	-0.004	-0.006	26.752	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.863	-0.948	28.729	0.064	0.064	0.000	0.000	0.000	0.000
105	A	139	GLN	0	-0.066	-0.039	29.495	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.862	-0.959	25.356	0.145	0.145	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.933	-0.958	30.190	0.069	0.069	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.957	0.976	33.206	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	143	GLU	-1	-0.869	-0.940	31.036	0.107	0.107	0.000	0.000	0.000	0.000
110	A	144	ALA	0	0.011	-0.005	32.411	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	145	GLU	-1	-0.888	-0.945	34.333	0.062	0.062	0.000	0.000	0.000	0.000
112	A	146	SER	0	-0.078	-0.033	37.332	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	147	GLN	0	-0.064	-0.055	34.406	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	148	LEU	0	-0.023	-0.008	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	149	VAL	0	-0.009	0.013	39.372	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	150	LYS	1	0.991	0.992	39.664	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	151	ALA	0	-0.012	-0.009	39.153	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.869	-0.929	41.261	0.050	0.050	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.948	-0.972	44.266	0.049	0.049	0.000	0.000	0.000	0.000
120	A	154	MET	0	-0.070	-0.019	42.313	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	155	GLN	0	-0.031	-0.029	42.283	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	156	ARG	1	0.927	0.976	45.665	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	157	LEU	0	-0.026	-0.036	47.958	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	158	ARG	1	1.002	1.004	44.773	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	159	SER	0	-0.014	-0.002	48.691	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	160	GLN	0	0.000	-0.007	51.318	0.000	0.000	0.000	0.000	0.000	0.000
127	A	161	ALA	0	0.006	0.013	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	162	LEU	0	-0.051	-0.038	48.795	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	163	ASP	-1	-0.943	-0.960	53.010	0.033	0.033	0.000	0.000	0.000	0.000
130	A	164	ALA	0	0.032	0.019	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	165	PHE	0	-0.034	-0.025	55.149	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	166	ASP	-1	-0.925	-0.958	55.743	0.036	0.036	0.000	0.000	0.000	0.000
133	A	167	GLY	0	-0.081	-0.028	58.315	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	ALA	0	-0.096	-0.060	60.541	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.850	-0.926	60.830	0.029	0.029	0.000	0.000	0.000	0.000
136	A	170	TYR	0	0.050	-0.003	58.274	0.001	0.001	0.000	0.000	0.000	0.000
137	A	171	THR	0	0.015	0.014	58.248	0.001	0.001	0.000	0.000	0.000	0.000
138	A	172	ALA	0	-0.009	0.004	58.782	0.001	0.001	0.000	0.000	0.000	0.000
139	A	173	ALA	0	0.027	-0.002	55.071	0.001	0.001	0.000	0.000	0.000	0.000
140	A	174	ILE	0	-0.016	-0.007	54.115	0.002	0.002	0.000	0.000	0.000	0.000
141	A	175	THR	0	-0.015	0.015	53.558	0.001	0.001	0.000	0.000	0.000	0.000
142	A	176	PHE	0	-0.045	-0.030	52.217	0.001	0.001	0.000	0.000	0.000	0.000
143	A	177	LEU	0	0.005	-0.005	49.165	0.002	0.002	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.885	-0.940	48.893	0.044	0.044	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.934	0.965	48.810	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	180	ILE	0	0.016	-0.003	44.902	0.002	0.002	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.050	-0.030	44.352	0.004	0.004	0.000	0.000	0.000	0.000
148	A	182	GLU	-1	-0.956	-0.959	44.081	0.054	0.054	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.073	-0.036	40.376	0.003	0.003	0.000	0.000	0.000	0.000
150	A	184	CYS	0	-0.075	-0.027	39.927	0.004	0.004	0.000	0.000	0.000	0.000
151	A	185	VAL	0	0.006	0.003	38.243	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	186	TRP	0	-0.092	-0.076	32.464	0.006	0.006	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.836	-0.911	38.766	0.067	0.067	0.000	0.000	0.000	0.000
154	A	188	ALA	0	-0.005	-0.009	40.769	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.854	-0.944	41.762	0.062	0.062	0.000	0.000	0.000	0.000
156	A	190	LEU	0	-0.025	-0.004	44.737	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	191	ARG	1	0.908	0.966	44.268	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.944	-0.988	46.338	0.050	0.050	0.000	0.000	0.000	0.000
159	A	193	LEU	0	-0.012	0.004	48.753	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.872	0.932	49.046	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	195	ALA	0	0.003	-0.002	51.051	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.896	-0.966	52.897	0.035	0.035	0.000	0.000	0.000	0.000
163	A	197	CYS	0	-0.046	-0.006	54.775	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	198	PHE	0	0.020	0.009	53.293	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.064	-0.027	56.419	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	LYS	1	0.881	0.952	58.976	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	201	GLU	-1	-0.912	-0.954	60.439	0.028	0.028	0.000	0.000	0.000	0.000
168	A	202	GLY	0	-0.014	0.004	62.205	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.950	-0.980	59.323	0.029	0.029	0.000	0.000	0.000	0.000
170	A	204	PRO	0	0.048	0.008	58.358	0.002	0.002	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.936	0.948	56.916	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	206	LYS	1	0.986	0.997	55.070	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	207	ALA	0	0.042	0.033	53.427	0.002	0.002	0.000	0.000	0.000	0.000
174	A	208	ILE	0	-0.047	-0.009	52.352	0.002	0.002	0.000	0.000	0.000	0.000
175	A	209	SER	0	-0.031	-0.015	50.791	0.002	0.002	0.000	0.000	0.000	0.000
176	A	210	ASP	-1	-0.784	-0.901	48.760	0.048	0.048	0.000	0.000	0.000	0.000
177	A	211	LEU	0	0.017	0.001	47.552	0.003	0.003	0.000	0.000	0.000	0.000
178	A	212	LYS	1	0.930	0.976	46.916	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	213	ALA	0	-0.096	-0.013	44.467	0.003	0.003	0.000	0.000	0.000	0.000
180	A	214	ALA	0	0.060	0.022	42.933	0.004	0.004	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.034	-0.044	42.374	0.003	0.003	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.900	0.953	40.081	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.057	-0.010	37.971	0.006	0.006	0.000	0.000	0.000	0.000
184	A	218	LYS	1	0.961	0.995	37.365	-0.064	-0.064	0.000	0.000	0.000	0.000
185	A	219	SER	0	-0.059	-0.034	36.567	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.920	-0.972	38.699	0.054	0.054	0.000	0.000	0.000	0.000
187	A	221	ASN	0	0.060	0.021	41.404	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	222	THR	0	0.021	0.017	44.269	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	223	GLU	-1	-0.797	-0.912	47.034	0.039	0.039	0.000	0.000	0.000	0.000
190	A	224	ALA	0	0.047	0.030	46.912	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.010	-0.022	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	226	TYR	0	-0.007	-0.020	49.690	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	227	LYS	1	0.920	0.970	52.091	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.029	0.019	50.417	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	229	SER	0	-0.030	-0.006	53.739	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	230	THR	0	0.029	0.015	55.531	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	231	LEU	0	-0.005	0.001	55.189	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	232	TYR	0	-0.005	-0.013	53.852	0.000	0.000	0.000	0.000	0.000	0.000
199	A	233	TYR	0	-0.087	-0.066	59.074	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	234	GLN	0	0.005	-0.013	61.614	0.000	0.000	0.000	0.000	0.000	0.000
201	A	235	LEU	0	-0.042	-0.023	59.643	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	236	GLY	0	0.059	0.044	63.435	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	237	ASP	-1	-0.871	-0.918	59.988	0.028	0.028	0.000	0.000	0.000	0.000
204	A	238	HIS	0	-0.014	-0.045	60.238	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.925	-0.962	58.519	0.027	0.027	0.000	0.000	0.000	0.000
206	A	240	LEU	0	0.029	0.009	54.670	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	SER	0	-0.025	-0.016	55.380	0.001	0.001	0.000	0.000	0.000	0.000
208	A	242	LEU	0	-0.031	-0.015	56.150	0.001	0.001	0.000	0.000	0.000	0.000
209	A	243	SER	0	0.006	-0.019	52.951	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	GLU	-1	-0.842	-0.924	49.996	0.043	0.043	0.000	0.000	0.000	0.000
211	A	245	VAL	0	-0.032	-0.020	51.354	0.001	0.001	0.000	0.000	0.000	0.000
212	A	246	ARG	1	0.839	0.920	51.466	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.900	-0.942	46.624	0.044	0.044	0.000	0.000	0.000	0.000
214	A	248	CYS	0	-0.050	-0.010	47.164	0.001	0.001	0.000	0.000	0.000	0.000
215	A	249	LEU	0	-0.031	-0.026	47.980	0.001	0.001	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.918	0.966	44.017	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	251	LEU	0	-0.058	-0.020	41.731	0.002	0.002	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.844	-0.927	44.001	0.044	0.044	0.000	0.000	0.000	0.000
219	A	253	GLN	0	-0.045	-0.023	45.788	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.930	-0.959	49.110	0.032	0.032	0.000	0.000	0.000	0.000
221	A	255	HIS	0	0.014	0.021	49.034	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.975	0.972	51.536	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.852	0.933	53.625	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	259	PHE	0	0.015	0.017	54.602	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	260	ALA	0	-0.047	-0.044	56.247	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	261	HIS	0	0.030	0.023	57.111	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	262	TYR	0	0.070	0.042	56.299	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.870	0.929	58.368	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	264	GLN	0	-0.028	-0.005	61.526	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	265	VAL	0	0.073	0.038	58.843	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	266	LYS	1	0.849	0.943	58.842	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	267	LYS	1	0.908	0.940	61.907	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	268	LEU	0	0.054	0.045	65.219	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	269	ASN	0	0.069	0.029	62.387	0.000	0.000	0.000	0.000	0.000	0.000
235	A	270	LYS	1	0.898	0.948	62.047	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	271	LEU	0	-0.048	-0.015	66.175	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	272	ILE	0	0.087	0.043	66.782	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	273	GLU	-1	-0.939	-0.959	63.587	0.022	0.022	0.000	0.000	0.000	0.000
239	A	274	SER	0	-0.053	-0.047	67.656	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	275	ALA	0	0.002	0.007	70.710	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.719	-0.810	69.392	0.018	0.018	0.000	0.000	0.000	0.000
242	A	277	GLU	-1	-0.966	-0.964	69.159	0.017	0.017	0.000	0.000	0.000	0.000
243	A	278	LEU	0	-0.077	-0.057	71.793	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	279	ILE	0	-0.005	-0.011	74.552	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	280	ARG	1	0.801	0.908	69.777	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	281	ASP	-1	-0.900	-0.934	74.814	0.014	0.014	0.000	0.000	0.000	0.000
247	A	282	GLY	0	0.019	0.010	77.304	0.000	0.000	0.000	0.000	0.000	0.000
248	A	283	ARG	1	0.820	0.907	77.193	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	284	TYR	0	0.105	0.041	79.464	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	THR	0	-0.011	0.002	81.296	0.000	0.000	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.812	-0.904	78.892	0.013	0.013	0.000	0.000	0.000	0.000
252	A	287	ALA	0	0.007	0.006	76.920	0.000	0.000	0.000	0.000	0.000	0.000
253	A	288	THR	0	0.021	0.012	77.450	0.000	0.000	0.000	0.000	0.000	0.000
254	A	289	SER	0	-0.027	-0.002	79.046	0.000	0.000	0.000	0.000	0.000	0.000
255	A	290	LYS	1	0.899	0.944	72.399	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	291	TYR	0	0.042	-0.019	71.699	0.001	0.001	0.000	0.000	0.000	0.000
257	A	292	GLU	-1	-0.905	-0.942	75.677	0.015	0.015	0.000	0.000	0.000	0.000
258	A	293	SER	0	-0.167	-0.100	74.817	0.000	0.000	0.000	0.000	0.000	0.000
259	A	294	VAL	0	0.003	-0.001	70.546	0.001	0.001	0.000	0.000	0.000	0.000
260	A	295	MET	0	0.028	0.027	72.082	0.001	0.001	0.000	0.000	0.000	0.000
261	A	296	LYS	1	0.895	0.953	74.651	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	297	THR	0	-0.093	-0.063	69.232	0.000	0.000	0.000	0.000	0.000	0.000
263	A	298	GLU	-1	-0.773	-0.853	67.685	0.023	0.023	0.000	0.000	0.000	0.000
264	A	299	PRO	0	0.016	0.019	70.601	0.000	0.000	0.000	0.000	0.000	0.000
265	A	300	SER	0	-0.048	-0.010	69.715	0.000	0.000	0.000	0.000	0.000	0.000
266	A	301	VAL	0	-0.048	-0.019	66.360	0.000	0.000	0.000	0.000	0.000	0.000
267	A	302	ALA	0	0.045	0.014	69.556	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	GLU	-1	-0.805	-0.898	67.306	0.021	0.021	0.000	0.000	0.000	0.000
269	A	304	TYR	0	-0.028	-0.017	64.141	0.000	0.000	0.000	0.000	0.000	0.000
270	A	305	THR	0	-0.040	-0.016	70.814	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	306	VAL	0	0.045	0.027	73.317	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	307	ARG	1	0.791	0.881	69.740	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	308	SER	0	-0.022	-0.030	72.942	0.000	0.000	0.000	0.000	0.000	0.000
274	A	309	LYS	1	0.891	0.938	74.736	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	310	GLU	-1	-0.786	-0.847	74.310	0.018	0.018	0.000	0.000	0.000	0.000
276	A	311	ARG	1	0.834	0.893	73.155	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	312	ILE	0	-0.002	-0.001	76.598	0.000	0.000	0.000	0.000	0.000	0.000
278	A	313	CYS	0	-0.041	-0.018	79.721	0.000	0.000	0.000	0.000	0.000	0.000
279	A	314	HIS	0	-0.069	-0.047	77.773	0.000	0.000	0.000	0.000	0.000	0.000
280	A	315	CYS	0	-0.076	-0.039	78.683	0.000	0.000	0.000	0.000	0.000	0.000
281	A	316	PHE	0	-0.006	-0.014	81.390	0.000	0.000	0.000	0.000	0.000	0.000
282	A	317	SER	0	-0.049	-0.020	83.364	0.000	0.000	0.000	0.000	0.000	0.000
283	A	318	LYS	1	0.904	0.941	80.504	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	319	ASP	-1	-0.935	-0.965	84.122	0.012	0.012	0.000	0.000	0.000	0.000
285	A	320	GLU	-1	-0.969	-0.985	86.145	0.011	0.011	0.000	0.000	0.000	0.000
286	A	321	LYS	1	0.829	0.925	88.240	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	322	PRO	0	0.074	0.039	89.505	0.000	0.000	0.000	0.000	0.000	0.000
288	A	323	VAL	0	0.030	0.012	90.627	0.000	0.000	0.000	0.000	0.000	0.000
289	A	324	GLU	-1	-0.922	-0.981	88.098	0.012	0.012	0.000	0.000	0.000	0.000
290	A	325	ALA	0	0.036	0.022	86.215	0.000	0.000	0.000	0.000	0.000	0.000
291	A	326	ILE	0	0.078	0.024	86.345	0.000	0.000	0.000	0.000	0.000	0.000
292	A	327	ARG	1	0.840	0.951	88.082	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	328	ILE	0	0.031	0.021	82.782	0.000	0.000	0.000	0.000	0.000	0.000
294	A	330	SER	0	0.001	-0.013	83.223	0.000	0.000	0.000	0.000	0.000	0.000
295	A	331	GLU	-1	-0.960	-0.968	83.019	0.015	0.015	0.000	0.000	0.000	0.000
296	A	332	VAL	0	0.008	-0.003	77.840	0.000	0.000	0.000	0.000	0.000	0.000
297	A	333	LEU	0	0.002	0.003	79.720	0.000	0.000	0.000	0.000	0.000	0.000
298	A	334	GLN	0	-0.093	-0.033	81.838	0.000	0.000	0.000	0.000	0.000	0.000
299	A	335	MET	0	-0.102	-0.044	77.723	0.000	0.000	0.000	0.000	0.000	0.000
300	A	336	GLU	-1	-0.837	-0.925	73.765	0.020	0.020	0.000	0.000	0.000	0.000
301	A	337	PRO	0	0.001	0.004	77.992	0.000	0.000	0.000	0.000	0.000	0.000
302	A	338	ASP	-1	-0.875	-0.935	76.655	0.017	0.017	0.000	0.000	0.000	0.000
303	A	339	ASN	0	-0.109	-0.068	75.338	0.000	0.000	0.000	0.000	0.000	0.000
304	A	340	VAL	0	0.088	0.026	75.860	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	341	ASN	0	-0.083	-0.047	73.366	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	342	ALA	0	0.039	0.014	77.732	0.000	0.000	0.000	0.000	0.000	0.000
307	A	343	LEU	0	0.014	0.020	80.323	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	344	LYS	1	0.893	0.952	77.183	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	345	ASP	-1	-0.799	-0.881	80.002	0.014	0.014	0.000	0.000	0.000	0.000
310	A	346	ARG	1	0.818	0.861	83.182	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	347	ALA	0	0.014	0.008	85.588	0.000	0.000	0.000	0.000	0.000	0.000
312	A	348	GLU	-1	-0.919	-0.968	83.566	0.013	0.013	0.000	0.000	0.000	0.000
313	A	349	ALA	0	-0.011	-0.002	87.379	0.000	0.000	0.000	0.000	0.000	0.000
314	A	350	TYR	0	0.001	-0.011	89.273	0.000	0.000	0.000	0.000	0.000	0.000
315	A	351	LEU	0	-0.063	-0.032	89.349	0.000	0.000	0.000	0.000	0.000	0.000
316	A	352	ILE	0	-0.030	0.004	89.784	0.000	0.000	0.000	0.000	0.000	0.000
317	A	353	GLU	-1	-0.950	-0.977	93.783	0.010	0.010	0.000	0.000	0.000	0.000
318	A	354	GLU	-1	-1.007	-1.005	95.850	0.009	0.009	0.000	0.000	0.000	0.000
319	A	355	MET	0	-0.050	-0.005	94.625	0.000	0.000	0.000	0.000	0.000	0.000
320	A	356	TYR	0	0.005	-0.036	94.260	0.000	0.000	0.000	0.000	0.000	0.000
321	A	357	ASP	-1	-0.913	-0.970	93.682	0.011	0.011	0.000	0.000	0.000	0.000
322	A	358	GLU	-1	-0.861	-0.942	92.108	0.011	0.011	0.000	0.000	0.000	0.000
323	A	359	ALA	0	-0.022	-0.008	89.830	0.000	0.000	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.085	-0.041	88.743	0.000	0.000	0.000	0.000	0.000	0.000
325	A	361	GLN	0	0.031	0.034	88.619	0.000	0.000	0.000	0.000	0.000	0.000
326	A	362	ASP	-1	-0.766	-0.844	85.869	0.014	0.014	0.000	0.000	0.000	0.000
327	A	363	TYR	0	-0.044	-0.035	83.356	0.000	0.000	0.000	0.000	0.000	0.000
328	A	364	GLU	-1	-0.958	-0.992	83.815	0.013	0.013	0.000	0.000	0.000	0.000
329	A	365	ALA	0	0.017	0.019	83.516	0.000	0.000	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.017	-0.002	80.216	0.000	0.000	0.000	0.000	0.000	0.000
331	A	367	GLN	0	-0.071	-0.059	79.272	0.000	0.000	0.000	0.000	0.000	0.000
332	A	368	GLU	-1	-0.955	-0.953	79.956	0.015	0.015	0.000	0.000	0.000	0.000
333	A	369	HIS	0	0.038	0.018	75.377	0.001	0.001	0.000	0.000	0.000	0.000
334	A	370	ASN	0	-0.102	-0.047	73.986	0.001	0.001	0.000	0.000	0.000	0.000
335	A	371	GLU	-1	-0.880	-0.944	76.586	0.015	0.015	0.000	0.000	0.000	0.000
336	A	372	ASN	0	-0.051	-0.031	72.391	0.000	0.000	0.000	0.000	0.000	0.000
337	A	373	ASP	-1	-0.843	-0.915	75.740	0.016	0.016	0.000	0.000	0.000	0.000
338	A	374	GLN	0	-0.046	-0.040	76.644	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	375	GLN	0	0.031	0.003	76.120	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	376	ILE	0	0.012	0.017	78.301	0.000	0.000	0.000	0.000	0.000	0.000
341	A	377	ARG	1	0.917	0.963	78.581	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	378	GLU	-1	-0.942	-0.964	81.208	0.013	0.013	0.000	0.000	0.000	0.000
343	A	379	GLY	0	-0.010	0.002	84.008	0.000	0.000	0.000	0.000	0.000	0.000
344	A	380	LEU	0	0.046	0.031	85.516	0.000	0.000	0.000	0.000	0.000	0.000
345	A	381	GLU	-1	-0.924	-0.976	86.563	0.012	0.012	0.000	0.000	0.000	0.000
346	A	382	LYS	1	0.851	0.927	88.389	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	383	ALA	0	0.033	0.013	89.749	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	GLN	0	0.051	0.019	90.478	0.000	0.000	0.000	0.000	0.000	0.000
349	A	385	ARG	1	0.876	0.939	89.013	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	386	LEU	0	0.000	0.004	92.537	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	LEU	0	0.067	0.057	95.763	0.000	0.000	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.945	0.974	95.501	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	389	GLN	0	-0.048	-0.026	97.510	0.000	0.000	0.000	0.000	0.000	0.000
354	A	390	SER	0	-0.003	0.011	100.429	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	GLN	0	0.035	0.022	100.840	0.000	0.000	0.000	0.000	0.000	0.000
356	A	392	LYS	1	0.912	0.974	103.976	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	393	ARG	1	0.862	0.914	105.760	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)