FMO DATABASE

FMODB ID: RLZ28

Calculation Name: 5EI0-E-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EI0

Chain ID: E

ChEMBL ID:

UniProt ID: Q8IW75

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6652266.99152
FMO2-HF: Nuclear repulsion	6503254.12323
FMO2-HF: Total energy	-149012.868291
FMO2-MP2: Total energy	-149449.754401

3D Structure Molmil

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:41:GLN)

Summations of interaction energy for fragment #1(A:41:GLN)

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.
80.004	81.693	-0.003	-0.655	-1.03	-0.001

Interaction energy analysis for fragmet #1(A:41:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.939

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	43	MET	0	0.050	0.037	3.682	2.606	4.295	-0.003	-0.655	-1.030	-0.001
4	A	44	ALA	0	0.080	0.038	5.953	3.401	3.401	0.000	0.000	0.000	0.000
5	A	45	ALA	0	0.056	0.024	8.883	2.562	2.562	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.950	0.981	9.475	31.843	31.843	0.000	0.000	0.000	0.000
7	A	47	GLU	-1	-0.801	-0.860	11.632	-17.855	-17.855	0.000	0.000	0.000	0.000
8	A	48	LEU	0	0.015	0.015	13.200	1.478	1.478	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.001	0.004	14.643	1.508	1.508	0.000	0.000	0.000	0.000
10	A	50	ARG	1	0.789	0.867	16.129	18.891	18.891	0.000	0.000	0.000	0.000
11	A	51	GLN	0	-0.007	-0.024	17.673	1.899	1.899	0.000	0.000	0.000	0.000
12	A	52	ASN	0	0.070	0.020	17.995	1.378	1.378	0.000	0.000	0.000	0.000
13	A	53	MET	0	-0.052	-0.002	20.252	1.040	1.040	0.000	0.000	0.000	0.000
14	A	54	ASP	-1	-0.859	-0.931	22.101	-11.972	-11.972	0.000	0.000	0.000	0.000
15	A	55	LEU	0	0.001	0.024	23.658	0.682	0.682	0.000	0.000	0.000	0.000
16	A	56	GLY	0	0.055	0.013	24.914	0.582	0.582	0.000	0.000	0.000	0.000
17	A	57	PHE	0	-0.014	-0.028	24.543	0.553	0.553	0.000	0.000	0.000	0.000
18	A	58	LYS	1	0.799	0.902	26.034	12.654	12.654	0.000	0.000	0.000	0.000
19	A	59	LEU	0	0.026	0.024	28.406	0.490	0.490	0.000	0.000	0.000	0.000
20	A	60	LEU	0	0.029	0.021	30.983	0.412	0.412	0.000	0.000	0.000	0.000
21	A	61	LYS	1	0.798	0.895	30.709	10.914	10.914	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.842	0.931	34.078	9.541	9.541	0.000	0.000	0.000	0.000
23	A	63	LEU	0	0.056	0.026	34.143	0.307	0.307	0.000	0.000	0.000	0.000
24	A	64	ALA	0	-0.036	-0.021	36.660	0.267	0.267	0.000	0.000	0.000	0.000
25	A	65	PHE	0	-0.080	-0.040	38.410	0.221	0.221	0.000	0.000	0.000	0.000
26	A	66	TYR	0	0.023	0.002	38.708	0.164	0.164	0.000	0.000	0.000	0.000
27	A	67	ASN	0	-0.048	-0.015	40.723	0.058	0.058	0.000	0.000	0.000	0.000
28	A	68	PRO	0	0.006	0.004	41.744	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	69	GLY	0	0.012	-0.002	43.253	0.127	0.127	0.000	0.000	0.000	0.000
30	A	70	ARG	1	0.937	0.977	41.790	7.609	7.609	0.000	0.000	0.000	0.000
31	A	71	ASN	0	0.000	-0.014	39.495	-0.299	-0.299	0.000	0.000	0.000	0.000
32	A	72	ILE	0	-0.040	-0.017	34.639	0.007	0.007	0.000	0.000	0.000	0.000
33	A	73	PHE	0	0.057	0.005	30.630	-0.297	-0.297	0.000	0.000	0.000	0.000
34	A	74	LEU	0	0.001	0.014	30.322	0.104	0.104	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.011	0.003	26.021	-0.192	-0.192	0.000	0.000	0.000	0.000
36	A	76	PRO	0	0.048	0.032	23.552	0.103	0.103	0.000	0.000	0.000	0.000
37	A	77	LEU	0	-0.009	0.008	18.775	-0.291	-0.291	0.000	0.000	0.000	0.000
38	A	78	SER	0	-0.060	-0.039	22.655	-0.332	-0.332	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.041	0.038	25.305	0.025	0.025	0.000	0.000	0.000	0.000
40	A	80	SER	0	0.002	-0.036	21.196	0.046	0.046	0.000	0.000	0.000	0.000
41	A	81	THR	0	-0.042	-0.045	19.458	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	82	ALA	0	0.019	0.016	21.696	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	83	PHE	0	-0.004	-0.001	24.528	0.373	0.373	0.000	0.000	0.000	0.000
44	A	84	SER	0	0.030	0.004	18.830	0.087	0.087	0.000	0.000	0.000	0.000
45	A	85	MET	0	-0.053	-0.019	21.261	-0.232	-0.232	0.000	0.000	0.000	0.000
46	A	86	LEU	0	-0.012	-0.006	22.658	0.358	0.358	0.000	0.000	0.000	0.000
47	A	87	CYS	-1	-0.843	-0.929	22.092	-12.789	-12.789	0.000	0.000	0.000	0.000
48	A	88	LEU	0	-0.070	-0.024	19.400	0.149	0.149	0.000	0.000	0.000	0.000
49	A	89	GLY	0	-0.025	-0.019	23.299	0.250	0.250	0.000	0.000	0.000	0.000
50	A	90	ALA	0	-0.017	-0.009	26.211	0.505	0.505	0.000	0.000	0.000	0.000
51	A	91	GLN	0	-0.039	-0.032	26.791	-0.462	-0.462	0.000	0.000	0.000	0.000
52	A	92	ASP	-1	-0.816	-0.912	28.712	-9.585	-9.585	0.000	0.000	0.000	0.000
53	A	93	SER	0	0.008	0.003	29.168	-0.186	-0.186	0.000	0.000	0.000	0.000
54	A	94	THR	0	-0.007	-0.032	30.138	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	95	LEU	0	-0.034	-0.009	23.545	-0.319	-0.319	0.000	0.000	0.000	0.000
56	A	96	ASP	-1	-0.912	-0.957	26.059	-11.575	-11.575	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.805	-0.908	27.340	-9.477	-9.477	0.000	0.000	0.000	0.000
58	A	98	ILE	0	0.029	0.020	24.906	-0.189	-0.189	0.000	0.000	0.000	0.000
59	A	99	LYS	1	0.950	0.964	19.882	13.785	13.785	0.000	0.000	0.000	0.000
60	A	100	GLN	0	-0.051	-0.015	23.572	-0.762	-0.762	0.000	0.000	0.000	0.000
61	A	101	GLY	0	0.015	0.005	26.172	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	102	PHE	0	-0.026	-0.032	23.263	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	103	ASN	0	-0.111	-0.044	21.477	-0.196	-0.196	0.000	0.000	0.000	0.000
64	A	104	PHE	0	0.025	-0.002	19.013	-0.756	-0.756	0.000	0.000	0.000	0.000
65	A	105	ARG	1	0.863	0.949	19.221	11.214	11.214	0.000	0.000	0.000	0.000
66	A	106	LYS	1	0.940	0.961	18.535	13.560	13.560	0.000	0.000	0.000	0.000
67	A	107	MET	0	-0.048	0.012	14.030	-0.747	-0.747	0.000	0.000	0.000	0.000
68	A	108	PRO	0	0.041	0.020	12.572	0.959	0.959	0.000	0.000	0.000	0.000
69	A	109	GLU	-1	-0.894	-0.965	14.657	-15.142	-15.142	0.000	0.000	0.000	0.000
70	A	110	LYS	1	0.940	0.979	8.441	26.269	26.269	0.000	0.000	0.000	0.000
71	A	111	ASP	-1	-0.902	-0.965	9.716	-26.910	-26.910	0.000	0.000	0.000	0.000
72	A	112	LEU	0	-0.008	0.006	11.214	-1.074	-1.074	0.000	0.000	0.000	0.000
73	A	113	HIS	0	0.064	0.066	14.522	-0.698	-0.698	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.896	-0.958	7.637	-29.834	-29.834	0.000	0.000	0.000	0.000
75	A	115	GLY	0	-0.027	-0.017	10.535	-1.824	-1.824	0.000	0.000	0.000	0.000
76	A	116	PHE	0	0.024	-0.011	11.417	-0.235	-0.235	0.000	0.000	0.000	0.000
77	A	117	HIS	0	-0.023	0.009	10.941	-0.725	-0.725	0.000	0.000	0.000	0.000
78	A	118	TYR	0	-0.039	-0.023	7.089	-1.729	-1.729	0.000	0.000	0.000	0.000
79	A	119	ILE	0	-0.022	-0.019	11.147	0.366	0.366	0.000	0.000	0.000	0.000
80	A	120	ILE	0	0.014	0.008	14.025	0.873	0.873	0.000	0.000	0.000	0.000
81	A	121	HIS	1	0.876	0.945	11.564	24.236	24.236	0.000	0.000	0.000	0.000
82	A	122	GLU	-1	-0.885	-0.950	10.282	-26.846	-26.846	0.000	0.000	0.000	0.000
83	A	123	LEU	0	-0.073	-0.038	13.777	0.782	0.782	0.000	0.000	0.000	0.000
84	A	124	THR	0	-0.013	-0.010	17.032	1.030	1.030	0.000	0.000	0.000	0.000
85	A	125	GLN	0	-0.034	0.007	14.372	1.127	1.127	0.000	0.000	0.000	0.000
86	A	126	LYS	1	0.985	0.994	17.757	13.505	13.505	0.000	0.000	0.000	0.000
87	A	127	THR	0	-0.046	-0.036	18.680	-0.228	-0.228	0.000	0.000	0.000	0.000
88	A	128	GLN	0	-0.070	-0.041	21.505	0.463	0.463	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.908	-0.959	23.722	-12.326	-12.326	0.000	0.000	0.000	0.000
90	A	130	LEU	0	-0.035	-0.008	21.179	0.095	0.095	0.000	0.000	0.000	0.000
91	A	131	LYS	1	0.894	0.956	24.271	11.649	11.649	0.000	0.000	0.000	0.000
92	A	132	LEU	0	0.026	0.004	19.765	0.267	0.267	0.000	0.000	0.000	0.000
93	A	133	SER	0	-0.018	-0.003	22.575	-0.390	-0.390	0.000	0.000	0.000	0.000
94	A	134	ILE	0	0.028	0.008	19.679	0.183	0.183	0.000	0.000	0.000	0.000
95	A	135	GLY	0	0.012	0.014	21.760	-0.525	-0.525	0.000	0.000	0.000	0.000
96	A	136	ASN	0	0.017	0.015	21.066	0.665	0.665	0.000	0.000	0.000	0.000
97	A	137	THR	0	-0.027	-0.026	24.537	0.044	0.044	0.000	0.000	0.000	0.000
98	A	138	LEU	0	0.013	0.014	25.971	0.082	0.082	0.000	0.000	0.000	0.000
99	A	139	PHE	0	0.033	0.010	29.376	0.082	0.082	0.000	0.000	0.000	0.000
100	A	140	ILE	0	0.033	0.012	30.029	0.071	0.071	0.000	0.000	0.000	0.000
101	A	141	ASP	-1	-0.789	-0.889	34.387	-7.701	-7.701	0.000	0.000	0.000	0.000
102	A	142	GLN	0	0.036	0.005	37.019	-0.140	-0.140	0.000	0.000	0.000	0.000
103	A	143	ARG	1	0.817	0.914	39.244	7.133	7.133	0.000	0.000	0.000	0.000
104	A	144	LEU	0	-0.039	-0.004	33.699	0.051	0.051	0.000	0.000	0.000	0.000
105	A	145	GLN	0	-0.010	0.003	34.488	-0.300	-0.300	0.000	0.000	0.000	0.000
106	A	146	PRO	0	-0.001	-0.015	29.990	0.046	0.046	0.000	0.000	0.000	0.000
107	A	147	GLN	0	-0.037	-0.009	28.728	-0.196	-0.196	0.000	0.000	0.000	0.000
108	A	148	ARG	1	0.905	0.941	23.947	10.943	10.943	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.967	0.984	22.114	12.481	12.481	0.000	0.000	0.000	0.000
110	A	150	PHE	0	0.075	0.043	22.971	-0.439	-0.439	0.000	0.000	0.000	0.000
111	A	151	LEU	0	0.025	0.014	23.917	-0.339	-0.339	0.000	0.000	0.000	0.000
112	A	152	GLU	-1	-0.897	-0.942	21.225	-12.782	-12.782	0.000	0.000	0.000	0.000
113	A	153	ASP	-1	-0.844	-0.939	18.942	-15.089	-15.089	0.000	0.000	0.000	0.000
114	A	154	ALA	0	0.006	-0.002	19.073	-0.756	-0.756	0.000	0.000	0.000	0.000
115	A	155	LYS	1	0.857	0.918	20.779	11.487	11.487	0.000	0.000	0.000	0.000
116	A	156	ASN	0	-0.016	0.012	14.248	-0.833	-0.833	0.000	0.000	0.000	0.000
117	A	157	PHE	0	-0.059	-0.025	12.738	-0.814	-0.814	0.000	0.000	0.000	0.000
118	A	158	TYR	0	0.017	-0.023	16.132	-0.755	-0.755	0.000	0.000	0.000	0.000
119	A	159	SER	0	-0.033	-0.006	17.324	0.257	0.257	0.000	0.000	0.000	0.000
120	A	160	ALA	0	0.001	0.013	19.608	0.497	0.497	0.000	0.000	0.000	0.000
121	A	161	GLU	-1	-0.808	-0.902	23.166	-11.182	-11.182	0.000	0.000	0.000	0.000
122	A	162	THR	0	-0.003	-0.003	26.264	0.053	0.053	0.000	0.000	0.000	0.000
123	A	163	ILE	0	-0.017	-0.005	28.646	0.156	0.156	0.000	0.000	0.000	0.000
124	A	164	LEU	0	0.025	0.026	32.228	0.063	0.063	0.000	0.000	0.000	0.000
125	A	165	THR	0	-0.010	-0.011	35.685	0.121	0.121	0.000	0.000	0.000	0.000
126	A	166	ASN	0	0.043	-0.010	38.555	0.036	0.036	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.036	0.022	36.641	0.131	0.131	0.000	0.000	0.000	0.000
128	A	168	GLN	0	0.017	0.016	42.489	0.066	0.066	0.000	0.000	0.000	0.000
129	A	169	ASN	0	-0.021	-0.004	45.099	0.107	0.107	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.075	0.050	44.293	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	171	GLU	-1	-0.857	-0.938	44.235	-6.729	-6.729	0.000	0.000	0.000	0.000
132	A	172	MET	0	-0.083	-0.045	44.670	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	173	ALA	0	0.018	0.010	40.316	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	174	GLN	0	-0.030	-0.038	39.760	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	175	LYS	1	0.910	0.970	40.479	6.669	6.669	0.000	0.000	0.000	0.000
136	A	176	GLN	0	0.012	-0.005	37.062	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	177	ILE	0	-0.009	-0.006	34.838	-0.252	-0.252	0.000	0.000	0.000	0.000
138	A	178	ASN	0	-0.005	-0.005	35.724	-0.464	-0.464	0.000	0.000	0.000	0.000
139	A	179	ASP	-1	-0.876	-0.944	37.488	-7.930	-7.930	0.000	0.000	0.000	0.000
140	A	180	PHE	0	-0.025	-0.007	29.262	-0.192	-0.192	0.000	0.000	0.000	0.000
141	A	181	ILE	0	0.019	-0.004	31.931	-0.337	-0.337	0.000	0.000	0.000	0.000
142	A	182	SER	0	0.022	0.043	33.635	-0.240	-0.240	0.000	0.000	0.000	0.000
143	A	183	GLN	0	-0.005	-0.002	33.865	0.017	0.017	0.000	0.000	0.000	0.000
144	A	184	LYS	1	0.742	0.875	27.811	10.781	10.781	0.000	0.000	0.000	0.000
145	A	185	THR	0	-0.078	-0.051	30.190	-0.295	-0.295	0.000	0.000	0.000	0.000
146	A	186	HIS	0	-0.083	-0.049	29.957	0.109	0.109	0.000	0.000	0.000	0.000
147	A	187	GLY	0	0.023	0.022	34.608	0.168	0.168	0.000	0.000	0.000	0.000
148	A	188	LYS	1	0.862	0.948	32.978	9.664	9.664	0.000	0.000	0.000	0.000
149	A	189	ILE	0	-0.006	-0.002	32.689	0.146	0.146	0.000	0.000	0.000	0.000
150	A	190	ASN	0	0.015	-0.010	36.430	-0.245	-0.245	0.000	0.000	0.000	0.000
151	A	191	ASN	0	-0.004	-0.008	39.358	0.156	0.156	0.000	0.000	0.000	0.000
152	A	192	LEU	0	-0.004	0.023	33.176	0.040	0.040	0.000	0.000	0.000	0.000
153	A	193	ILE	0	0.000	0.000	35.600	0.013	0.013	0.000	0.000	0.000	0.000
154	A	194	GLU	-1	-0.815	-0.885	39.364	-7.572	-7.572	0.000	0.000	0.000	0.000
155	A	195	ASN	0	-0.002	0.002	42.683	0.294	0.294	0.000	0.000	0.000	0.000
156	A	196	ILE	0	-0.022	-0.010	40.145	-0.250	-0.250	0.000	0.000	0.000	0.000
157	A	197	ASP	-1	-0.823	-0.895	42.195	-6.994	-6.994	0.000	0.000	0.000	0.000
158	A	198	PRO	0	0.010	-0.004	42.937	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	199	GLY	0	-0.015	0.002	43.436	0.026	0.026	0.000	0.000	0.000	0.000
160	A	200	THR	0	-0.088	-0.050	37.814	-0.246	-0.246	0.000	0.000	0.000	0.000
161	A	201	VAL	0	0.008	-0.003	36.552	0.065	0.065	0.000	0.000	0.000	0.000
162	A	202	MET	0	-0.051	-0.039	30.384	-0.242	-0.242	0.000	0.000	0.000	0.000
163	A	203	LEU	0	-0.023	0.005	33.098	0.073	0.073	0.000	0.000	0.000	0.000
164	A	204	LEU	0	-0.012	-0.003	27.230	-0.179	-0.179	0.000	0.000	0.000	0.000
165	A	205	ALA	0	0.005	-0.003	29.097	0.223	0.223	0.000	0.000	0.000	0.000
166	A	206	ASN	0	-0.034	-0.026	23.310	-0.287	-0.287	0.000	0.000	0.000	0.000
167	A	207	TYR	0	0.013	0.009	25.964	0.395	0.395	0.000	0.000	0.000	0.000
168	A	208	ILE	0	0.016	0.001	23.743	-0.666	-0.666	0.000	0.000	0.000	0.000
169	A	209	PHE	0	-0.001	-0.007	26.306	0.606	0.606	0.000	0.000	0.000	0.000
170	A	210	PHE	0	0.011	-0.002	24.686	-0.660	-0.660	0.000	0.000	0.000	0.000
171	A	211	ARG	1	0.895	0.943	26.963	10.614	10.614	0.000	0.000	0.000	0.000
172	A	212	ALA	0	-0.012	0.000	25.989	-0.359	-0.359	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.851	0.899	28.101	9.868	9.868	0.000	0.000	0.000	0.000
174	A	214	TRP	0	0.016	-0.010	28.590	-0.716	-0.716	0.000	0.000	0.000	0.000
175	A	215	LYS	1	0.826	0.907	24.585	12.776	12.776	0.000	0.000	0.000	0.000
176	A	216	HIS	0	-0.073	-0.050	28.933	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	217	GLU	-1	-0.811	-0.857	32.505	-9.423	-9.423	0.000	0.000	0.000	0.000
178	A	218	PHE	0	-0.021	-0.005	34.384	0.080	0.080	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.776	-0.886	38.121	-7.385	-7.385	0.000	0.000	0.000	0.000
180	A	220	PRO	0	-0.045	-0.036	41.297	0.082	0.082	0.000	0.000	0.000	0.000
181	A	221	ASN	0	-0.076	-0.043	43.757	0.262	0.262	0.000	0.000	0.000	0.000
182	A	222	VAL	0	-0.033	-0.009	43.729	0.136	0.136	0.000	0.000	0.000	0.000
183	A	223	THR	0	-0.093	-0.067	42.512	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	224	LYS	1	0.891	0.946	44.871	6.880	6.880	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.947	-0.979	46.808	-6.653	-6.653	0.000	0.000	0.000	0.000
186	A	226	GLU	-1	-0.877	-0.918	46.171	-6.598	-6.598	0.000	0.000	0.000	0.000
187	A	227	ASP	-1	-0.854	-0.922	48.199	-6.349	-6.349	0.000	0.000	0.000	0.000
188	A	228	PHE	0	-0.041	-0.020	40.936	-0.236	-0.236	0.000	0.000	0.000	0.000
189	A	229	PHE	0	-0.007	-0.008	46.018	0.149	0.149	0.000	0.000	0.000	0.000
190	A	230	LEU	0	0.003	0.000	45.597	-0.183	-0.183	0.000	0.000	0.000	0.000
191	A	231	GLU	-1	-0.965	-0.988	45.975	-6.607	-6.607	0.000	0.000	0.000	0.000
192	A	232	LYS	1	0.890	0.941	48.088	6.741	6.741	0.000	0.000	0.000	0.000
193	A	233	ASN	0	-0.013	-0.012	50.080	0.101	0.101	0.000	0.000	0.000	0.000
194	A	234	SER	0	0.019	0.022	50.936	0.139	0.139	0.000	0.000	0.000	0.000
195	A	235	SER	0	-0.024	-0.023	49.975	-0.219	-0.219	0.000	0.000	0.000	0.000
196	A	236	VAL	0	0.013	0.017	48.057	0.136	0.136	0.000	0.000	0.000	0.000
197	A	237	LYS	1	0.898	0.936	49.190	6.202	6.202	0.000	0.000	0.000	0.000
198	A	238	VAL	0	0.008	0.001	44.083	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	239	PRO	0	-0.008	0.003	44.029	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	240	MET	0	-0.023	-0.004	42.115	-0.333	-0.333	0.000	0.000	0.000	0.000
201	A	241	MET	0	-0.020	0.006	36.592	0.097	0.097	0.000	0.000	0.000	0.000
202	A	242	PHE	0	-0.013	-0.016	40.321	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	243	ARG	1	0.928	0.956	33.310	9.376	9.376	0.000	0.000	0.000	0.000
204	A	244	SER	0	-0.014	-0.003	38.024	-0.167	-0.167	0.000	0.000	0.000	0.000
205	A	245	GLY	0	-0.001	-0.017	35.213	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	246	ILE	0	-0.052	-0.024	30.087	-0.087	-0.087	0.000	0.000	0.000	0.000
207	A	247	TYR	0	0.020	0.014	29.533	-0.294	-0.294	0.000	0.000	0.000	0.000
208	A	248	GLN	0	-0.006	-0.002	22.941	0.393	0.393	0.000	0.000	0.000	0.000
209	A	249	VAL	0	0.002	-0.008	27.592	0.040	0.040	0.000	0.000	0.000	0.000
210	A	250	GLY	0	0.085	0.035	29.240	-0.216	-0.216	0.000	0.000	0.000	0.000
211	A	251	TYR	0	-0.062	-0.049	30.234	0.132	0.132	0.000	0.000	0.000	0.000
212	A	252	ASP	-1	-0.746	-0.846	29.673	-11.094	-11.094	0.000	0.000	0.000	0.000
213	A	253	ASP	-1	-0.858	-0.932	31.448	-8.765	-8.765	0.000	0.000	0.000	0.000
214	A	254	LYS	1	0.918	0.972	28.883	11.089	11.089	0.000	0.000	0.000	0.000
215	A	255	LEU	0	-0.075	-0.041	29.723	0.173	0.173	0.000	0.000	0.000	0.000
216	A	256	SER	0	0.002	0.017	33.753	0.238	0.238	0.000	0.000	0.000	0.000
217	A	257	CYS	0	0.010	0.015	31.987	0.079	0.079	0.000	0.000	0.000	0.000
218	A	258	THR	0	0.029	0.026	33.134	-0.169	-0.169	0.000	0.000	0.000	0.000
219	A	259	ILE	0	-0.034	-0.016	26.868	-0.147	-0.147	0.000	0.000	0.000	0.000
220	A	260	LEU	0	0.022	0.012	29.781	0.054	0.054	0.000	0.000	0.000	0.000
221	A	261	GLU	0	-0.047	-0.025	22.030	-0.348	-0.348	0.000	0.000	0.000	0.000
222	A	262	ILE	0	0.021	0.020	27.235	0.156	0.156	0.000	0.000	0.000	0.000
223	A	263	PRO	0	-0.011	0.000	24.451	-0.215	-0.215	0.000	0.000	0.000	0.000
224	A	264	TYR	0	0.046	0.003	24.828	0.352	0.352	0.000	0.000	0.000	0.000
225	A	265	GLN	0	0.009	-0.003	25.018	-0.424	-0.424	0.000	0.000	0.000	0.000
226	A	266	LYS	1	0.955	0.967	19.504	14.919	14.919	0.000	0.000	0.000	0.000
227	A	267	ASN	0	0.006	0.005	17.316	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	268	ILE	0	-0.002	0.012	18.828	-0.741	-0.741	0.000	0.000	0.000	0.000
229	A	269	THR	0	-0.026	-0.017	21.513	0.564	0.564	0.000	0.000	0.000	0.000
230	A	270	ALA	0	0.030	0.033	23.870	-0.184	-0.184	0.000	0.000	0.000	0.000
231	A	271	ILE	0	-0.109	-0.068	22.339	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	272	PHE	0	0.036	-0.032	26.983	0.147	0.147	0.000	0.000	0.000	0.000
233	A	273	ILE	0	0.024	0.039	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	274	LEU	0	0.027	0.016	31.583	0.179	0.179	0.000	0.000	0.000	0.000
235	A	275	PRO	0	-0.031	-0.018	35.402	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	276	ASP	-1	-0.773	-0.869	37.176	-8.205	-8.205	0.000	0.000	0.000	0.000
237	A	277	GLU	-1	-0.928	-0.980	40.186	-6.915	-6.915	0.000	0.000	0.000	0.000
238	A	278	GLY	0	-0.021	-0.011	43.618	0.041	0.041	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.881	0.947	38.734	8.174	8.174	0.000	0.000	0.000	0.000
240	A	280	LEU	0	0.049	0.035	37.184	-0.221	-0.221	0.000	0.000	0.000	0.000
241	A	281	LYS	1	1.006	0.987	37.490	7.239	7.239	0.000	0.000	0.000	0.000
242	A	282	HIS	0	-0.054	-0.022	35.834	0.122	0.122	0.000	0.000	0.000	0.000
243	A	283	LEU	0	0.042	0.020	31.634	-0.248	-0.248	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.804	-0.903	33.163	-8.966	-8.966	0.000	0.000	0.000	0.000
245	A	285	LYS	1	0.886	0.939	33.416	8.333	8.333	0.000	0.000	0.000	0.000
246	A	286	GLY	0	0.034	0.024	32.650	-0.176	-0.176	0.000	0.000	0.000	0.000
247	A	287	LEU	0	-0.049	-0.006	28.793	-0.404	-0.404	0.000	0.000	0.000	0.000
248	A	288	GLN	0	-0.023	-0.011	25.206	0.577	0.577	0.000	0.000	0.000	0.000
249	A	289	VAL	0	0.077	0.028	20.928	-0.280	-0.280	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.838	-0.911	21.028	-15.510	-15.510	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.034	0.002	22.526	-0.149	-0.149	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.053	0.020	19.100	0.063	0.063	0.000	0.000	0.000	0.000
253	A	293	SER	0	-0.062	-0.041	18.946	-0.227	-0.227	0.000	0.000	0.000	0.000
254	A	294	ARG	1	0.850	0.883	20.468	11.686	11.686	0.000	0.000	0.000	0.000
255	A	295	TRP	0	0.032	0.009	23.678	0.041	0.041	0.000	0.000	0.000	0.000
256	A	296	LYS	1	0.806	0.902	19.082	16.074	16.074	0.000	0.000	0.000	0.000
257	A	297	THR	0	-0.086	-0.055	20.698	0.119	0.119	0.000	0.000	0.000	0.000
258	A	298	LEU	0	-0.002	0.006	22.828	0.328	0.328	0.000	0.000	0.000	0.000
259	A	299	LEU	0	-0.078	-0.013	22.704	0.440	0.440	0.000	0.000	0.000	0.000
260	A	300	SER	0	-0.007	-0.001	25.469	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	301	ARG	1	0.938	0.969	25.227	12.032	12.032	0.000	0.000	0.000	0.000
262	A	302	ARG	1	0.964	0.982	28.609	9.738	9.738	0.000	0.000	0.000	0.000
263	A	303	VAL	0	0.016	0.007	32.430	-0.191	-0.191	0.000	0.000	0.000	0.000
264	A	304	VAL	0	-0.037	-0.020	33.429	0.073	0.073	0.000	0.000	0.000	0.000
265	A	305	ASP	-1	-0.771	-0.869	36.243	-8.085	-8.085	0.000	0.000	0.000	0.000
266	A	306	VAL	0	-0.043	-0.009	34.109	0.097	0.097	0.000	0.000	0.000	0.000
267	A	307	SER	0	0.019	-0.005	37.566	0.215	0.215	0.000	0.000	0.000	0.000
268	A	308	VAL	0	0.025	0.005	35.245	-0.091	-0.091	0.000	0.000	0.000	0.000
269	A	309	PRO	0	0.048	0.039	38.231	0.093	0.093	0.000	0.000	0.000	0.000
270	A	310	ARG	1	0.827	0.879	38.467	7.274	7.274	0.000	0.000	0.000	0.000
271	A	311	LEU	0	-0.004	0.015	34.973	0.107	0.107	0.000	0.000	0.000	0.000
272	A	312	HIS	1	0.856	0.917	37.225	7.927	7.927	0.000	0.000	0.000	0.000
273	A	313	MET	0	-0.004	0.020	36.146	0.040	0.040	0.000	0.000	0.000	0.000
274	A	314	THR	0	0.033	0.008	36.854	-0.162	-0.162	0.000	0.000	0.000	0.000
275	A	315	GLY	0	-0.046	-0.020	36.338	0.100	0.100	0.000	0.000	0.000	0.000
276	A	316	THR	0	-0.013	-0.016	37.063	-0.175	-0.175	0.000	0.000	0.000	0.000
277	A	317	PHE	0	-0.014	-0.005	35.943	0.124	0.124	0.000	0.000	0.000	0.000
278	A	318	ASP	-1	-0.778	-0.886	37.407	-8.068	-8.068	0.000	0.000	0.000	0.000
279	A	319	LEU	0	-0.014	0.015	32.488	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	320	LYS	1	0.909	0.969	35.371	7.683	7.683	0.000	0.000	0.000	0.000
281	A	321	LYS	1	0.848	0.924	37.915	7.623	7.623	0.000	0.000	0.000	0.000
282	A	322	THR	-1	-0.719	-0.862	34.290	-8.927	-8.927	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.075	-0.049	30.362	-0.202	-0.202	0.000	0.000	0.000	0.000
284	A	324	SER	0	-0.001	-0.004	33.744	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	325	TYR	0	0.014	0.010	35.629	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	326	ILE	0	-0.093	-0.055	29.117	-0.060	-0.060	0.000	0.000	0.000	0.000
287	A	327	GLY	0	-0.011	0.002	31.614	-0.283	-0.283	0.000	0.000	0.000	0.000
288	A	328	VAL	0	-0.066	-0.023	29.317	-0.086	-0.086	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.019	-0.007	32.538	0.178	0.178	0.000	0.000	0.000	0.000
290	A	330	LYS	1	0.909	0.962	33.708	8.599	8.599	0.000	0.000	0.000	0.000
291	A	331	ILE	0	0.013	0.013	30.808	0.085	0.085	0.000	0.000	0.000	0.000
292	A	332	PHE	0	-0.002	-0.016	33.747	0.040	0.040	0.000	0.000	0.000	0.000
293	A	333	GLU	-1	-0.918	-0.933	37.203	-7.867	-7.867	0.000	0.000	0.000	0.000
294	A	334	GLU	-1	-0.875	-0.931	38.497	-7.267	-7.267	0.000	0.000	0.000	0.000
295	A	335	HIS	0	-0.012	-0.015	36.210	0.093	0.093	0.000	0.000	0.000	0.000
296	A	336	GLY	0	0.036	0.013	36.730	0.072	0.072	0.000	0.000	0.000	0.000
297	A	337	ASP	-1	-0.818	-0.889	31.480	-9.336	-9.336	0.000	0.000	0.000	0.000
298	A	338	LEU	0	0.007	0.001	30.519	-0.324	-0.324	0.000	0.000	0.000	0.000
299	A	339	THR	0	0.026	0.014	32.375	-0.117	-0.117	0.000	0.000	0.000	0.000
300	A	340	LYS	1	0.851	0.932	25.277	11.020	11.020	0.000	0.000	0.000	0.000
301	A	341	ILE	0	-0.019	0.015	28.939	-0.225	-0.225	0.000	0.000	0.000	0.000
302	A	342	ALA	0	0.014	-0.005	30.704	0.031	0.031	0.000	0.000	0.000	0.000
303	A	343	PRO	0	-0.004	0.002	32.960	0.105	0.105	0.000	0.000	0.000	0.000
304	A	344	HIS	0	-0.008	-0.003	35.014	0.223	0.223	0.000	0.000	0.000	0.000
305	A	345	ARG	1	0.874	0.924	37.646	7.994	7.994	0.000	0.000	0.000	0.000
306	A	346	SER	0	0.033	0.031	37.249	-0.265	-0.265	0.000	0.000	0.000	0.000
307	A	347	LEU	0	-0.028	-0.019	34.525	0.143	0.143	0.000	0.000	0.000	0.000
308	A	348	LYS	1	0.862	0.921	35.980	7.402	7.402	0.000	0.000	0.000	0.000
309	A	349	VAL	0	-0.073	-0.001	33.042	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	350	GLY	0	0.031	0.020	36.349	0.188	0.188	0.000	0.000	0.000	0.000
311	A	351	GLU	-1	-0.940	-0.979	39.123	-7.565	-7.565	0.000	0.000	0.000	0.000
312	A	352	ALA	0	-0.017	0.001	34.453	-0.216	-0.216	0.000	0.000	0.000	0.000
313	A	353	VAL	0	0.014	0.016	34.959	0.156	0.156	0.000	0.000	0.000	0.000
314	A	354	HIS	0	-0.028	-0.057	29.117	-0.270	-0.270	0.000	0.000	0.000	0.000
315	A	355	LYS	1	0.765	0.878	33.762	8.397	8.397	0.000	0.000	0.000	0.000
316	A	356	ALA	0	-0.019	-0.004	32.044	-0.338	-0.338	0.000	0.000	0.000	0.000
317	A	357	GLU	-1	-0.814	-0.895	33.154	-8.316	-8.316	0.000	0.000	0.000	0.000
318	A	358	LEU	0	-0.045	-0.012	31.559	-0.400	-0.400	0.000	0.000	0.000	0.000
319	A	359	LYS	1	0.906	0.939	34.065	9.076	9.076	0.000	0.000	0.000	0.000
320	A	360	MET	0	-0.007	0.004	31.674	-0.247	-0.247	0.000	0.000	0.000	0.000
321	A	361	ASP	-1	-0.873	-0.947	35.208	-8.585	-8.585	0.000	0.000	0.000	0.000
322	A	362	GLU	-1	-0.657	-0.808	35.872	-8.165	-8.165	0.000	0.000	0.000	0.000
323	A	363	ARG	1	0.929	0.975	35.251	8.252	8.252	0.000	0.000	0.000	0.000
324	A	364	GLY	0	0.054	0.011	31.945	-0.368	-0.368	0.000	0.000	0.000	0.000
325	A	365	THR	0	-0.053	-0.008	29.735	0.095	0.095	0.000	0.000	0.000	0.000
326	A	366	GLU	-1	-0.833	-0.909	30.420	-9.659	-9.659	0.000	0.000	0.000	0.000
327	A	367	GLY	0	-0.022	-0.008	29.978	0.346	0.346	0.000	0.000	0.000	0.000
328	A	368	ALA	0	-0.038	-0.025	29.616	-0.265	-0.265	0.000	0.000	0.000	0.000
329	A	369	ALA	0	0.022	-0.005	28.740	0.215	0.215	0.000	0.000	0.000	0.000
330	A	370	GLY	0	0.023	0.025	29.912	-0.222	-0.222	0.000	0.000	0.000	0.000
331	A	371	THR	-1	-0.630	-0.771	28.296	-10.936	-10.936	0.000	0.000	0.000	0.000
332	A	372	GLY	0	-0.026	-0.028	30.494	-0.174	-0.174	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.009	0.002	31.175	0.189	0.189	0.000	0.000	0.000	0.000
334	A	374	GLN	0	0.019	0.028	33.280	0.028	0.028	0.000	0.000	0.000	0.000
335	A	375	THR	0	0.165	0.050	30.911	0.099	0.099	0.000	0.000	0.000	0.000
336	A	376	LEU	0	-0.005	-0.030	30.567	0.070	0.070	0.000	0.000	0.000	0.000
337	A	377	PRO	0	-0.046	-0.036	27.895	0.141	0.141	0.000	0.000	0.000	0.000
338	A	378	MET	0	-0.051	-0.075	29.995	-0.204	-0.204	0.000	0.000	0.000	0.000
339	A	379	GLU	0	0.025	-0.040	29.314	0.257	0.257	0.000	0.000	0.000	0.000
340	A	380	THR	0	0.055	0.043	26.399	-0.638	-0.638	0.000	0.000	0.000	0.000
341	A	381	PRO	0	-0.037	0.032	28.602	0.229	0.229	0.000	0.000	0.000	0.000
342	A	382	LEU	0	-0.038	-0.058	28.720	-0.312	-0.312	0.000	0.000	0.000	0.000
343	A	383	VAL	0	0.028	0.129	30.411	-0.114	-0.114	0.000	0.000	0.000	0.000
344	A	384	VAL	0	-0.027	-0.116	32.953	0.043	0.043	0.000	0.000	0.000	0.000
345	A	385	LYS	1	0.861	0.943	35.563	7.353	7.353	0.000	0.000	0.000	0.000
346	A	386	ILE	0	-0.089	-0.034	35.589	0.050	0.050	0.000	0.000	0.000	0.000
347	A	387	ASP	-1	-0.784	-0.900	39.429	-7.450	-7.450	0.000	0.000	0.000	0.000
348	A	388	LYS	1	0.970	1.000	40.624	7.927	7.927	0.000	0.000	0.000	0.000
349	A	389	PRO	0	-0.038	-0.014	40.356	-0.259	-0.259	0.000	0.000	0.000	0.000
350	A	390	TYR	0	0.042	0.004	35.036	-0.073	-0.073	0.000	0.000	0.000	0.000
351	A	391	LEU	0	-0.021	0.039	32.545	0.028	0.028	0.000	0.000	0.000	0.000
352	A	392	LEU	0	0.075	0.004	29.984	0.053	0.053	0.000	0.000	0.000	0.000
353	A	393	LEU	0	-0.059	-0.009	23.585	-0.259	-0.259	0.000	0.000	0.000	0.000
354	A	394	ILE	0	-0.016	0.004	24.360	-0.286	-0.286	0.000	0.000	0.000	0.000
355	A	395	TYR	0	0.067	0.006	16.304	-0.433	-0.433	0.000	0.000	0.000	0.000
356	A	396	SER	0	-0.019	-0.022	16.161	0.407	0.407	0.000	0.000	0.000	0.000
357	A	397	GLU	-1	-0.799	-0.909	16.905	-17.445	-17.445	0.000	0.000	0.000	0.000
358	A	398	LYS	1	0.916	0.959	12.356	21.825	21.825	0.000	0.000	0.000	0.000
359	A	399	ILE	0	-0.011	-0.002	11.974	-2.521	-2.521	0.000	0.000	0.000	0.000
360	A	400	PRO	0	-0.001	0.003	11.516	1.349	1.349	0.000	0.000	0.000	0.000
361	A	401	SER	0	0.048	0.030	14.483	-0.166	-0.166	0.000	0.000	0.000	0.000
362	A	402	VAL	0	0.012	0.006	17.529	0.449	0.449	0.000	0.000	0.000	0.000
363	A	403	LEU	0	0.007	0.011	20.299	0.018	0.018	0.000	0.000	0.000	0.000
364	A	404	PHE	0	0.061	0.004	23.234	0.389	0.389	0.000	0.000	0.000	0.000
365	A	405	LEU	0	-0.092	-0.083	26.179	-0.127	-0.127	0.000	0.000	0.000	0.000
366	A	406	GLY	0	0.058	0.070	28.151	0.087	0.087	0.000	0.000	0.000	0.000
367	A	407	LYS	1	0.867	0.908	32.163	8.338	8.338	0.000	0.000	0.000	0.000
368	A	408	ILE	0	-0.010	-0.002	34.759	0.083	0.083	0.000	0.000	0.000	0.000
369	A	409	VAL	0	-0.010	-0.018	38.205	0.016	0.016	0.000	0.000	0.000	0.000
370	A	410	ASN	0	0.034	0.000	41.676	0.193	0.193	0.000	0.000	0.000	0.000
371	A	411	PRO	0	-0.014	0.005	40.168	-0.058	-0.058	0.000	0.000	0.000	0.000
372	A	412	ILE	0	-0.029	-0.008	41.626	-0.086	-0.086	0.000	0.000	0.000	0.000
373	A	413	GLY	-1	-0.856	-0.903	43.852	-7.395	-7.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLN)