FMO DATABASE

FMODB ID: J23R9

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	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	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5034768.348523
FMO2-HF: Nuclear repulsion	4889959.106881
FMO2-HF: Total energy	-144809.241641
FMO2-MP2: Total energy	-145229.754661

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.
-6.789	-2.136	0.998	-2.401	-3.252	0.014

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 : 0.027 / q_NPA : 0.004

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	0.013	-0.001	3.087	-1.578	0.756	0.181	-1.110	-1.406	0.007
4	A	38	GLU	-1	-0.881	-0.940	2.719	-3.304	-1.246	0.816	-1.210	-1.665	0.007
5	A	39	LYS	1	0.928	0.973	3.872	-0.940	-0.679	0.001	-0.081	-0.181	0.000
6	A	40	HIS	1	0.873	0.919	5.747	-0.643	-0.643	0.000	0.000	0.000	0.000
7	A	41	LEU	0	0.023	0.021	6.664	-0.374	-0.374	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.786	-0.870	7.913	0.084	0.084	0.000	0.000	0.000	0.000
9	A	43	LEU	0	-0.032	-0.030	9.684	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	44	GLY	0	0.074	0.040	11.649	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	45	LYS	1	0.873	0.932	12.690	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	46	LYS	1	0.846	0.913	12.492	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	47	LEU	0	0.002	-0.003	15.061	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.006	-0.006	17.178	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	49	ALA	0	-0.050	-0.021	18.584	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	50	ALA	0	-0.028	-0.010	20.223	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	51	GLY	0	0.028	0.021	22.163	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	52	GLN	0	-0.059	-0.036	20.568	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	53	LEU	0	0.027	0.003	20.316	0.022	0.022	0.000	0.000	0.000	0.000
20	A	54	ALA	0	0.015	0.002	20.508	0.024	0.024	0.000	0.000	0.000	0.000
21	A	55	ASP	-1	-0.815	-0.904	18.413	0.128	0.128	0.000	0.000	0.000	0.000
22	A	56	ALA	0	-0.016	-0.012	16.220	0.029	0.029	0.000	0.000	0.000	0.000
23	A	57	LEU	0	-0.034	-0.019	15.806	0.057	0.057	0.000	0.000	0.000	0.000
24	A	58	SER	0	-0.010	-0.003	16.324	0.046	0.046	0.000	0.000	0.000	0.000
25	A	59	GLN	0	0.013	0.017	11.622	0.057	0.057	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.013	-0.007	11.417	0.146	0.146	0.000	0.000	0.000	0.000
27	A	61	HIS	0	0.063	0.038	12.672	0.106	0.106	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.007	0.021	10.678	0.026	0.026	0.000	0.000	0.000	0.000
29	A	63	ALA	0	-0.062	-0.037	8.071	0.112	0.112	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.023	-0.015	8.765	0.188	0.188	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.924	-0.959	11.373	0.318	0.318	0.000	0.000	0.000	0.000
32	A	66	GLY	0	-0.084	-0.035	7.323	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	67	ASP	-1	-0.912	-0.976	6.587	1.301	1.301	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.028	0.022	8.621	0.025	0.025	0.000	0.000	0.000	0.000
35	A	69	ASP	-1	-0.813	-0.903	11.315	0.255	0.255	0.000	0.000	0.000	0.000
36	A	70	ASN	0	-0.053	-0.009	7.151	-0.364	-0.364	0.000	0.000	0.000	0.000
37	A	71	TYR	0	0.082	0.018	10.901	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	72	ILE	0	0.003	-0.004	9.311	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	73	ALA	0	0.002	0.027	9.980	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.005	-0.033	11.980	-0.117	-0.117	0.000	0.000	0.000	0.000
41	A	75	TYR	0	0.020	0.006	15.427	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	76	ARG	1	0.902	0.947	12.748	-0.599	-0.599	0.000	0.000	0.000	0.000
43	A	77	ARG	1	0.830	0.870	15.522	-0.427	-0.427	0.000	0.000	0.000	0.000
44	A	78	ALA	0	0.035	0.026	17.092	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	79	THR	0	-0.061	-0.036	18.779	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	80	VAL	0	0.004	0.004	18.158	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	81	PHE	0	-0.004	-0.010	20.508	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	82	LEU	0	0.014	0.002	23.339	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.016	0.007	23.744	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	84	MET	0	-0.054	-0.012	22.444	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	85	GLY	0	0.030	0.029	26.818	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.842	0.911	25.925	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	87	SER	0	0.051	0.010	26.689	0.013	0.013	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.940	0.968	27.785	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	89	ALA	0	-0.001	0.006	23.943	0.001	0.001	0.000	0.000	0.000	0.000
56	A	90	ALA	0	0.022	0.013	23.010	0.017	0.017	0.000	0.000	0.000	0.000
57	A	91	LEU	0	0.037	0.023	23.286	0.018	0.018	0.000	0.000	0.000	0.000
58	A	92	PRO	0	0.008	0.011	23.107	0.007	0.007	0.000	0.000	0.000	0.000
59	A	93	ASP	-1	-0.712	-0.829	19.100	0.340	0.340	0.000	0.000	0.000	0.000
60	A	94	LEU	0	-0.035	-0.019	20.126	0.024	0.024	0.000	0.000	0.000	0.000
61	A	95	THR	0	-0.047	-0.034	22.291	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	96	LYS	1	0.901	0.982	16.335	-0.343	-0.343	0.000	0.000	0.000	0.000
63	A	97	VAL	0	-0.028	-0.017	17.242	0.009	0.009	0.000	0.000	0.000	0.000
64	A	98	ILE	0	-0.032	-0.013	19.092	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	99	ALA	0	-0.041	-0.020	21.353	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	100	LEU	0	-0.055	-0.017	15.124	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.807	0.895	16.665	-0.251	-0.251	0.000	0.000	0.000	0.000
68	A	102	MET	0	0.042	0.029	19.642	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.799	-0.886	21.289	0.196	0.196	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.037	-0.017	17.351	0.008	0.008	0.000	0.000	0.000	0.000
71	A	105	THR	0	0.009	-0.023	21.610	0.000	0.000	0.000	0.000	0.000	0.000
72	A	106	ALA	0	0.048	0.030	21.871	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	107	ALA	0	-0.029	-0.021	20.918	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.862	0.942	23.043	-0.159	-0.159	0.000	0.000	0.000	0.000
75	A	109	LEU	0	0.015	0.025	26.178	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	110	GLN	0	-0.008	-0.013	24.742	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.807	0.859	26.447	-0.153	-0.153	0.000	0.000	0.000	0.000
78	A	112	GLY	0	0.076	0.041	28.147	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	113	HIS	0	-0.003	-0.005	29.775	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.098	-0.041	27.406	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.014	-0.008	31.245	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	116	LEU	0	0.070	0.035	33.792	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.974	0.992	33.827	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	118	GLN	0	-0.051	-0.026	31.867	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	119	GLY	0	0.043	0.031	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	120	LYS	1	0.826	0.930	34.469	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	121	LEU	0	0.010	0.001	37.222	0.005	0.005	0.000	0.000	0.000	0.000
88	A	122	ASP	-1	-0.812	-0.898	38.871	0.068	0.068	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.919	-0.979	33.926	0.096	0.096	0.000	0.000	0.000	0.000
90	A	124	ALA	0	-0.009	-0.001	33.965	0.007	0.007	0.000	0.000	0.000	0.000
91	A	125	GLU	-1	-0.812	-0.894	34.589	0.073	0.073	0.000	0.000	0.000	0.000
92	A	126	ASP	-1	-0.841	-0.889	33.119	0.100	0.100	0.000	0.000	0.000	0.000
93	A	127	ASP	-1	-0.765	-0.865	29.527	0.143	0.143	0.000	0.000	0.000	0.000
94	A	128	PHE	0	0.010	-0.013	31.360	0.006	0.006	0.000	0.000	0.000	0.000
95	A	129	LYS	1	0.891	0.926	33.452	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	130	LYS	1	0.749	0.850	30.191	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	131	VAL	0	-0.021	0.001	28.191	0.004	0.004	0.000	0.000	0.000	0.000
98	A	132	LEU	0	0.010	0.012	30.253	0.002	0.002	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.880	0.946	32.238	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	134	SER	0	-0.016	-0.012	26.749	0.000	0.000	0.000	0.000	0.000	0.000
101	A	135	ASN	0	-0.089	-0.042	27.035	0.011	0.011	0.000	0.000	0.000	0.000
102	A	136	PRO	0	0.013	0.038	27.587	0.009	0.009	0.000	0.000	0.000	0.000
103	A	137	SER	0	-0.023	-0.055	26.863	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.808	-0.912	28.878	0.078	0.078	0.000	0.000	0.000	0.000
105	A	139	GLN	0	-0.061	-0.043	29.521	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.790	-0.865	25.934	0.162	0.162	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.935	-0.960	30.344	0.081	0.081	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.877	0.926	33.356	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	143	GLU	-1	-0.864	-0.922	30.801	0.120	0.120	0.000	0.000	0.000	0.000
110	A	144	ALA	0	0.004	-0.006	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	145	GLU	-1	-0.868	-0.937	34.482	0.069	0.069	0.000	0.000	0.000	0.000
112	A	146	SER	0	-0.073	-0.030	37.507	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	147	GLN	0	-0.041	-0.034	34.583	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	148	LEU	0	-0.005	0.001	36.887	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	149	VAL	0	-0.009	0.011	39.514	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	150	LYS	1	0.944	0.967	38.886	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	151	ALA	0	-0.017	-0.016	39.264	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.896	-0.940	41.401	0.053	0.053	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.924	-0.960	44.404	0.052	0.052	0.000	0.000	0.000	0.000
120	A	154	MET	0	-0.063	-0.022	42.577	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	155	GLN	0	-0.025	-0.032	42.677	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	156	ARG	1	0.911	0.960	45.796	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	157	LEU	0	-0.020	-0.027	47.954	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	158	ARG	1	0.920	0.951	43.500	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	159	SER	0	-0.017	-0.003	48.769	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	160	GLN	0	0.038	0.020	51.441	0.000	0.000	0.000	0.000	0.000	0.000
127	A	161	ALA	0	-0.005	0.007	50.885	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	162	LEU	0	-0.040	-0.033	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	163	ASP	-1	-0.948	-0.962	53.045	0.033	0.033	0.000	0.000	0.000	0.000
130	A	164	ALA	0	0.021	0.013	56.204	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	165	PHE	0	-0.041	-0.028	55.173	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	166	ASP	-1	-0.919	-0.958	55.951	0.035	0.035	0.000	0.000	0.000	0.000
133	A	167	GLY	0	-0.076	-0.024	58.328	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	ALA	0	-0.093	-0.058	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.842	-0.917	60.834	0.029	0.029	0.000	0.000	0.000	0.000
136	A	170	TYR	0	0.038	-0.011	58.049	0.001	0.001	0.000	0.000	0.000	0.000
137	A	171	THR	0	0.029	0.026	58.248	0.001	0.001	0.000	0.000	0.000	0.000
138	A	172	ALA	0	0.000	0.005	58.782	0.001	0.001	0.000	0.000	0.000	0.000
139	A	173	ALA	0	0.019	-0.002	55.127	0.002	0.002	0.000	0.000	0.000	0.000
140	A	174	ILE	0	-0.006	-0.004	54.115	0.002	0.002	0.000	0.000	0.000	0.000
141	A	175	THR	0	0.004	0.020	53.558	0.002	0.002	0.000	0.000	0.000	0.000
142	A	176	PHE	0	-0.005	-0.013	52.271	0.002	0.002	0.000	0.000	0.000	0.000
143	A	177	LEU	0	0.013	0.000	49.271	0.003	0.003	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.856	-0.915	48.893	0.044	0.044	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.850	0.928	48.810	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	180	ILE	0	0.017	0.001	44.899	0.003	0.003	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.058	-0.036	44.535	0.004	0.004	0.000	0.000	0.000	0.000
148	A	182	GLU	-1	-0.947	-0.955	44.081	0.055	0.055	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.067	-0.031	40.498	0.004	0.004	0.000	0.000	0.000	0.000
150	A	184	CYS	0	-0.081	-0.035	39.926	0.005	0.005	0.000	0.000	0.000	0.000
151	A	185	VAL	0	0.005	0.001	38.173	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	186	TRP	0	-0.091	-0.072	32.246	0.004	0.004	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.776	-0.872	38.766	0.066	0.066	0.000	0.000	0.000	0.000
154	A	188	ALA	0	-0.009	-0.012	40.753	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.745	-0.873	41.944	0.058	0.058	0.000	0.000	0.000	0.000
156	A	190	LEU	0	-0.018	-0.006	44.737	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	191	ARG	1	0.845	0.919	44.477	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.934	-0.985	45.472	0.048	0.048	0.000	0.000	0.000	0.000
159	A	193	LEU	0	-0.010	0.006	48.753	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.855	0.897	49.188	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	195	ALA	0	-0.008	-0.003	51.091	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.845	-0.924	52.897	0.032	0.032	0.000	0.000	0.000	0.000
163	A	197	CYS	0	-0.042	-0.007	54.474	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	198	PHE	0	0.041	0.016	53.184	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.074	-0.036	56.443	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	LYS	1	0.846	0.938	58.601	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	201	GLU	-1	-0.913	-0.956	60.439	0.028	0.028	0.000	0.000	0.000	0.000
168	A	202	GLY	0	-0.001	0.010	62.205	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.832	-0.904	59.506	0.030	0.030	0.000	0.000	0.000	0.000
170	A	204	PRO	0	0.048	0.011	58.358	0.002	0.002	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.893	0.917	56.916	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	206	LYS	1	0.846	0.917	55.072	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	207	ALA	0	0.021	0.019	53.427	0.002	0.002	0.000	0.000	0.000	0.000
174	A	208	ILE	0	-0.023	-0.013	52.352	0.002	0.002	0.000	0.000	0.000	0.000
175	A	209	SER	0	0.002	0.007	50.319	0.002	0.002	0.000	0.000	0.000	0.000
176	A	210	ASP	-1	-0.762	-0.860	48.732	0.048	0.048	0.000	0.000	0.000	0.000
177	A	211	LEU	0	0.007	0.005	47.552	0.003	0.003	0.000	0.000	0.000	0.000
178	A	212	LYS	1	0.836	0.908	46.916	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	213	ALA	0	-0.073	-0.020	44.469	0.003	0.003	0.000	0.000	0.000	0.000
180	A	214	ALA	0	0.048	0.015	42.933	0.003	0.003	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.041	-0.027	42.374	0.003	0.003	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.907	0.955	40.111	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.062	-0.009	37.980	0.005	0.005	0.000	0.000	0.000	0.000
184	A	218	LYS	1	0.813	0.907	37.365	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	219	SER	0	-0.034	-0.016	36.546	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.909	-0.960	38.640	0.048	0.048	0.000	0.000	0.000	0.000
187	A	221	ASN	0	0.042	0.005	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	222	THR	0	0.017	0.012	44.208	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	223	GLU	-1	-0.736	-0.850	46.916	0.034	0.034	0.000	0.000	0.000	0.000
190	A	224	ALA	0	0.040	0.023	46.873	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.003	-0.017	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	226	TYR	0	0.009	-0.007	49.640	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	227	LYS	1	0.875	0.939	52.050	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.036	0.008	50.740	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	SER	0	-0.021	-0.009	53.739	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	230	THR	0	0.001	0.006	55.488	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	231	LEU	0	0.001	0.004	55.153	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	232	TYR	0	-0.014	-0.016	53.768	0.000	0.000	0.000	0.000	0.000	0.000
199	A	233	TYR	0	-0.090	-0.073	59.074	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	234	GLN	0	0.007	-0.007	61.586	0.000	0.000	0.000	0.000	0.000	0.000
201	A	235	LEU	0	-0.039	-0.021	59.604	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	236	GLY	0	0.062	0.044	63.435	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	237	ASP	-1	-0.835	-0.894	59.970	0.026	0.026	0.000	0.000	0.000	0.000
204	A	238	HIS	0	-0.003	-0.043	60.213	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.933	-0.962	58.316	0.023	0.023	0.000	0.000	0.000	0.000
206	A	240	LEU	0	0.023	0.010	54.990	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	SER	0	-0.015	-0.027	55.326	0.001	0.001	0.000	0.000	0.000	0.000
208	A	242	LEU	0	-0.018	0.003	56.056	0.001	0.001	0.000	0.000	0.000	0.000
209	A	243	SER	0	-0.009	-0.018	52.774	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	GLU	-1	-0.765	-0.877	50.038	0.039	0.039	0.000	0.000	0.000	0.000
211	A	245	VAL	0	-0.015	-0.010	51.251	0.001	0.001	0.000	0.000	0.000	0.000
212	A	246	ARG	1	0.890	0.947	51.277	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.787	-0.876	46.020	0.039	0.039	0.000	0.000	0.000	0.000
214	A	248	CYS	0	-0.025	0.006	47.013	0.001	0.001	0.000	0.000	0.000	0.000
215	A	249	LEU	0	-0.029	-0.028	47.834	0.001	0.001	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.760	0.872	44.156	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	251	LEU	0	-0.059	-0.016	41.737	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.852	-0.936	43.859	0.038	0.038	0.000	0.000	0.000	0.000
219	A	253	GLN	0	-0.029	-0.014	45.724	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.938	-0.965	48.969	0.026	0.026	0.000	0.000	0.000	0.000
221	A	255	HIS	0	0.007	0.020	49.029	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.978	0.975	51.401	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.813	0.885	53.336	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	259	PHE	0	0.036	0.021	54.461	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	260	ALA	0	-0.070	-0.055	56.105	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	261	HIS	0	0.026	0.026	57.030	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	262	TYR	0	0.055	0.040	56.100	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.882	0.943	58.219	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	264	GLN	0	-0.014	-0.009	61.378	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	265	VAL	0	0.074	0.034	58.669	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	266	LYS	1	0.877	0.948	58.743	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	267	LYS	1	0.869	0.934	61.753	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	268	LEU	0	0.034	0.031	65.056	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	269	ASN	0	0.062	0.030	62.057	0.000	0.000	0.000	0.000	0.000	0.000
235	A	270	LYS	1	0.768	0.873	62.205	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	271	LEU	0	-0.032	-0.011	66.015	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	272	ILE	0	0.091	0.046	66.874	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	273	GLU	-1	-0.821	-0.892	63.735	0.018	0.018	0.000	0.000	0.000	0.000
239	A	274	SER	0	-0.049	-0.044	67.517	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	275	ALA	0	0.000	0.005	70.546	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.710	-0.806	69.439	0.015	0.015	0.000	0.000	0.000	0.000
242	A	277	GLU	-1	-0.882	-0.910	69.259	0.014	0.014	0.000	0.000	0.000	0.000
243	A	278	LEU	0	-0.060	-0.044	71.652	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	279	ILE	0	-0.032	-0.017	73.973	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	280	ARG	1	0.703	0.819	69.751	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	281	ASP	-1	-0.885	-0.909	74.714	0.012	0.012	0.000	0.000	0.000	0.000
247	A	282	GLY	0	0.021	0.013	77.168	0.000	0.000	0.000	0.000	0.000	0.000
248	A	283	ARG	1	0.818	0.907	77.065	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	284	TYR	0	0.100	0.037	78.974	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	THR	0	0.061	0.040	81.178	0.000	0.000	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.878	-0.931	78.799	0.011	0.011	0.000	0.000	0.000	0.000
252	A	287	ALA	0	0.023	0.009	76.777	0.000	0.000	0.000	0.000	0.000	0.000
253	A	288	THR	0	-0.001	0.005	77.326	0.000	0.000	0.000	0.000	0.000	0.000
254	A	289	SER	0	-0.009	0.000	78.922	0.000	0.000	0.000	0.000	0.000	0.000
255	A	290	LYS	1	0.880	0.939	72.080	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	291	TYR	0	0.048	-0.020	71.632	0.001	0.001	0.000	0.000	0.000	0.000
257	A	292	GLU	-1	-0.899	-0.939	75.564	0.013	0.013	0.000	0.000	0.000	0.000
258	A	293	SER	0	-0.152	-0.091	74.534	0.000	0.000	0.000	0.000	0.000	0.000
259	A	294	VAL	0	-0.005	-0.005	70.427	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	MET	0	0.030	0.029	71.967	0.001	0.001	0.000	0.000	0.000	0.000
261	A	296	LYS	1	0.897	0.953	74.557	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	297	THR	0	-0.107	-0.068	69.780	0.000	0.000	0.000	0.000	0.000	0.000
263	A	298	GLU	-1	-0.756	-0.808	67.513	0.021	0.021	0.000	0.000	0.000	0.000
264	A	299	PRO	0	0.004	0.019	70.494	0.000	0.000	0.000	0.000	0.000	0.000
265	A	300	SER	0	-0.061	-0.048	69.655	0.000	0.000	0.000	0.000	0.000	0.000
266	A	301	VAL	0	-0.046	-0.025	66.193	0.000	0.000	0.000	0.000	0.000	0.000
267	A	302	ALA	0	0.049	0.017	69.539	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	GLU	-1	-0.794	-0.880	67.442	0.019	0.019	0.000	0.000	0.000	0.000
269	A	304	TYR	0	-0.030	-0.023	64.097	0.000	0.000	0.000	0.000	0.000	0.000
270	A	305	THR	0	-0.045	-0.011	70.786	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	306	VAL	0	0.037	0.023	73.381	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	307	ARG	1	0.767	0.848	69.964	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	308	SER	0	-0.023	-0.040	72.961	0.000	0.000	0.000	0.000	0.000	0.000
274	A	309	LYS	1	0.858	0.905	74.698	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	310	GLU	-1	-0.773	-0.849	74.133	0.016	0.016	0.000	0.000	0.000	0.000
276	A	311	ARG	1	0.820	0.884	73.009	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	312	ILE	0	0.005	0.000	76.574	0.000	0.000	0.000	0.000	0.000	0.000
278	A	313	CYS	0	-0.041	-0.012	79.674	0.000	0.000	0.000	0.000	0.000	0.000
279	A	314	HIS	0	-0.059	-0.045	77.640	0.000	0.000	0.000	0.000	0.000	0.000
280	A	315	CYS	0	-0.064	-0.030	79.096	0.000	0.000	0.000	0.000	0.000	0.000
281	A	316	PHE	0	0.005	-0.007	81.332	0.000	0.000	0.000	0.000	0.000	0.000
282	A	317	SER	0	-0.054	-0.032	83.440	0.000	0.000	0.000	0.000	0.000	0.000
283	A	318	LYS	1	0.838	0.903	80.552	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	319	ASP	-1	-0.904	-0.932	84.085	0.010	0.010	0.000	0.000	0.000	0.000
285	A	320	GLU	-1	-0.965	-0.984	86.071	0.009	0.009	0.000	0.000	0.000	0.000
286	A	321	LYS	1	0.757	0.876	87.482	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	322	PRO	0	0.070	0.036	89.469	0.000	0.000	0.000	0.000	0.000	0.000
288	A	323	VAL	0	0.028	0.011	90.627	0.000	0.000	0.000	0.000	0.000	0.000
289	A	324	GLU	-1	-0.924	-0.982	88.065	0.010	0.010	0.000	0.000	0.000	0.000
290	A	325	ALA	0	0.035	0.019	86.209	0.000	0.000	0.000	0.000	0.000	0.000
291	A	326	ILE	0	0.065	0.020	86.345	0.000	0.000	0.000	0.000	0.000	0.000
292	A	327	ARG	1	0.851	0.959	88.082	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	328	ILE	0	0.018	0.007	82.885	0.000	0.000	0.000	0.000	0.000	0.000
294	A	330	SER	0	0.016	-0.006	83.223	0.000	0.000	0.000	0.000	0.000	0.000
295	A	331	GLU	-1	-0.913	-0.932	82.899	0.014	0.014	0.000	0.000	0.000	0.000
296	A	332	VAL	0	0.010	-0.002	77.867	0.000	0.000	0.000	0.000	0.000	0.000
297	A	333	LEU	0	0.005	0.006	79.720	0.000	0.000	0.000	0.000	0.000	0.000
298	A	334	GLN	0	-0.093	-0.036	81.838	0.000	0.000	0.000	0.000	0.000	0.000
299	A	335	MET	0	-0.093	-0.040	77.756	0.000	0.000	0.000	0.000	0.000	0.000
300	A	336	GLU	-1	-0.824	-0.890	73.837	0.018	0.018	0.000	0.000	0.000	0.000
301	A	337	PRO	0	-0.003	0.004	77.992	0.000	0.000	0.000	0.000	0.000	0.000
302	A	338	ASP	-1	-0.878	-0.936	76.531	0.016	0.016	0.000	0.000	0.000	0.000
303	A	339	ASN	0	-0.109	-0.067	75.135	0.000	0.000	0.000	0.000	0.000	0.000
304	A	340	VAL	0	0.079	0.028	75.755	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	341	ASN	0	-0.079	-0.053	73.304	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	342	ALA	0	0.042	0.012	77.732	0.000	0.000	0.000	0.000	0.000	0.000
307	A	343	LEU	0	0.014	0.019	80.337	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	344	LYS	1	0.840	0.922	77.035	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	345	ASP	-1	-0.774	-0.865	79.999	0.013	0.013	0.000	0.000	0.000	0.000
310	A	346	ARG	1	0.823	0.876	83.182	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	347	ALA	0	0.016	0.011	85.593	0.000	0.000	0.000	0.000	0.000	0.000
312	A	348	GLU	-1	-0.910	-0.958	83.253	0.011	0.011	0.000	0.000	0.000	0.000
313	A	349	ALA	0	-0.004	0.001	87.379	0.000	0.000	0.000	0.000	0.000	0.000
314	A	350	TYR	0	0.001	-0.017	89.273	0.000	0.000	0.000	0.000	0.000	0.000
315	A	351	LEU	0	-0.054	-0.025	89.347	0.000	0.000	0.000	0.000	0.000	0.000
316	A	352	ILE	0	-0.029	0.007	89.729	0.000	0.000	0.000	0.000	0.000	0.000
317	A	353	GLU	-1	-0.948	-0.982	93.749	0.009	0.009	0.000	0.000	0.000	0.000
318	A	354	GLU	-1	-0.943	-0.950	95.825	0.008	0.008	0.000	0.000	0.000	0.000
319	A	355	MET	0	-0.042	-0.001	94.695	0.000	0.000	0.000	0.000	0.000	0.000
320	A	356	TYR	0	-0.075	-0.092	94.274	0.000	0.000	0.000	0.000	0.000	0.000
321	A	357	ASP	-1	-0.923	-0.962	93.682	0.010	0.010	0.000	0.000	0.000	0.000
322	A	358	GLU	-1	-0.870	-0.947	92.143	0.010	0.010	0.000	0.000	0.000	0.000
323	A	359	ALA	0	-0.016	-0.005	89.833	0.000	0.000	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.069	-0.045	88.743	0.000	0.000	0.000	0.000	0.000	0.000
325	A	361	GLN	0	0.015	0.026	88.619	0.000	0.000	0.000	0.000	0.000	0.000
326	A	362	ASP	-1	-0.770	-0.855	85.856	0.013	0.013	0.000	0.000	0.000	0.000
327	A	363	TYR	0	-0.039	-0.034	83.688	0.000	0.000	0.000	0.000	0.000	0.000
328	A	364	GLU	-1	-0.946	-0.983	83.815	0.012	0.012	0.000	0.000	0.000	0.000
329	A	365	ALA	0	0.013	0.017	83.576	0.000	0.000	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.018	-0.005	80.170	0.000	0.000	0.000	0.000	0.000	0.000
331	A	367	GLN	0	-0.083	-0.067	79.272	0.000	0.000	0.000	0.000	0.000	0.000
332	A	368	GLU	-1	-0.921	-0.938	79.956	0.015	0.015	0.000	0.000	0.000	0.000
333	A	369	HIS	0	-0.012	-0.008	75.389	0.001	0.001	0.000	0.000	0.000	0.000
334	A	370	ASN	0	-0.108	-0.053	73.480	0.001	0.001	0.000	0.000	0.000	0.000
335	A	371	GLU	-1	-0.828	-0.913	76.586	0.014	0.014	0.000	0.000	0.000	0.000
336	A	372	ASN	0	-0.049	-0.030	72.407	0.000	0.000	0.000	0.000	0.000	0.000
337	A	373	ASP	-1	-0.803	-0.900	75.733	0.014	0.014	0.000	0.000	0.000	0.000
338	A	374	GLN	0	-0.104	-0.074	76.645	0.000	0.000	0.000	0.000	0.000	0.000
339	A	375	GLN	0	0.026	0.015	76.459	0.000	0.000	0.000	0.000	0.000	0.000
340	A	376	ILE	0	0.013	0.012	78.383	0.000	0.000	0.000	0.000	0.000	0.000
341	A	377	ARG	1	0.910	0.959	78.718	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	378	GLU	-1	-0.878	-0.922	80.803	0.011	0.011	0.000	0.000	0.000	0.000
343	A	379	GLY	0	-0.009	0.002	84.009	0.000	0.000	0.000	0.000	0.000	0.000
344	A	380	LEU	0	0.058	0.038	85.517	0.000	0.000	0.000	0.000	0.000	0.000
345	A	381	GLU	-1	-0.896	-0.970	86.080	0.011	0.011	0.000	0.000	0.000	0.000
346	A	382	LYS	1	0.878	0.946	88.354	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	383	ALA	0	0.036	0.017	89.745	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	GLN	0	0.037	0.013	91.091	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	385	ARG	1	0.828	0.912	88.442	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	386	LEU	0	0.012	0.010	92.640	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	LEU	0	0.066	0.053	95.763	0.000	0.000	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.947	0.971	95.303	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	389	GLN	0	-0.058	-0.027	97.061	0.000	0.000	0.000	0.000	0.000	0.000
354	A	390	SER	0	0.017	0.021	100.429	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	GLN	0	0.020	0.006	100.864	0.000	0.000	0.000	0.000	0.000	0.000
356	A	392	LYS	1	0.910	0.974	103.976	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	393	ARG	1	0.867	0.926	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)