FMO DATABASE

FMODB ID: N8VRQ

Calculation Name: 2PJZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q972R9

Base Structure: X-ray

Registration Date: 2025-10-04

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3490894.304878
FMO2-HF: Nuclear repulsion	3389550.95792
FMO2-HF: Total energy	-101343.346957
FMO2-MP2: Total energy	-101642.408013

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:1:MET)

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

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.
-143.969	-145.28	47.254	-22.023	-23.921	-0.228

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.708 / q_NPA : 0.844

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	3	GLN	0	-0.057	-0.047	2.155	-0.288	2.489	3.436	-1.800	-4.413	-0.010
4	A	4	LEU	0	0.007	0.010	4.601	1.391	1.437	0.000	-0.035	-0.012	0.000
27	A	27	GLU	-1	-0.845	-0.897	3.419	-34.880	-34.221	0.275	-0.188	-0.746	0.000
28	A	28	VAL	0	0.016	0.019	3.645	2.039	2.900	0.105	-0.374	-0.591	0.000
29	A	29	ASN	0	-0.017	-0.034	2.218	-19.653	-17.870	9.178	-4.811	-6.150	-0.040
30	A	30	GLY	0	-0.006	0.000	3.335	10.006	10.162	0.053	0.011	-0.220	0.000
61	A	61	PHE	0	-0.047	-0.020	4.665	2.140	2.275	-0.001	-0.006	-0.127	0.000
62	A	62	ILE	0	0.046	0.026	4.415	-6.747	-6.500	-0.001	-0.070	-0.176	0.000
63	A	63	ASN	0	0.003	-0.016	1.780	-26.580	-29.059	11.547	-4.908	-4.161	-0.051
64	A	64	GLY	0	0.036	0.028	3.410	7.359	7.612	0.006	0.132	-0.391	-0.001
149	A	149	ILE	0	-0.089	-0.043	2.634	-3.664	-3.084	0.405	-0.290	-0.695	-0.002
177	A	177	GLU	-1	-0.764	-0.869	1.741	-138.351	-144.680	22.251	-9.684	-6.239	-0.124
5	A	5	LYS	1	0.859	0.904	7.075	27.534	27.534	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.014	-0.005	10.425	1.193	1.193	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.011	0.003	11.217	0.686	0.686	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.044	0.029	14.289	0.535	0.535	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.045	-0.022	15.825	-0.337	-0.337	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.031	-0.010	19.770	0.464	0.464	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.051	-0.015	21.365	-0.361	-0.361	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.022	-0.009	24.886	0.377	0.377	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.052	0.034	28.631	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.924	0.940	29.849	8.508	8.508	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.001	0.004	29.666	0.264	0.264	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.011	0.001	29.798	-0.255	-0.255	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.877	-0.920	31.793	-8.810	-8.810	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.795	0.891	24.408	11.433	11.433	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.040	0.031	25.519	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.022	-0.058	22.492	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.005	0.020	17.881	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.772	-0.877	19.289	-13.352	-13.352	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.051	-0.033	17.055	0.299	0.299	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.027	0.022	13.035	-0.442	-0.442	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.041	-0.021	11.076	-1.483	-1.483	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.031	0.021	7.602	0.831	0.831	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.809	-0.874	5.665	-24.157	-24.157	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.785	0.895	6.981	21.092	21.092	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.027	-0.008	8.643	2.400	2.400	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.006	-0.006	11.063	0.051	0.051	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.026	-0.016	12.130	0.208	0.208	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.020	0.013	15.735	0.685	0.685	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.076	0.023	19.477	0.114	0.114	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.021	0.021	21.585	0.072	0.072	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.023	0.015	24.319	-0.836	-0.836	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.021	0.009	25.838	0.353	0.353	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.048	-0.042	22.411	-0.280	-0.280	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.061	0.018	21.221	-0.351	-0.351	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.809	0.936	18.007	13.880	13.880	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.022	-0.009	17.290	-0.905	-0.905	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.039	-0.021	18.322	-0.441	-0.441	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.032	0.015	13.561	-0.444	-0.444	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.029	0.023	12.011	-1.347	-1.347	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.867	0.925	14.129	13.577	13.577	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.014	0.006	14.747	-0.288	-0.288	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.008	-0.013	9.117	-0.768	-0.768	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.016	-0.013	11.210	-2.326	-2.326	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.007	0.008	13.257	0.683	0.683	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.064	-0.023	15.256	1.215	1.215	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.019	-0.017	17.613	1.197	1.197	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.011	0.002	17.380	-0.938	-0.938	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.048	-0.052	12.194	0.279	0.279	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.003	0.010	17.353	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.078	0.034	14.393	-0.678	-0.678	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.071	-0.033	10.662	0.664	0.664	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.047	0.028	8.045	-0.793	-0.793	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.034	-0.016	5.930	5.621	5.621	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.741	-0.851	7.960	-24.201	-24.201	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.048	0.022	8.972	1.322	1.322	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.781	0.877	11.317	19.897	19.897	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.900	0.947	12.827	21.516	21.516	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.032	0.001	9.266	0.065	0.065	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.949	0.976	13.621	16.457	16.457	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.018	-0.011	14.541	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.029	0.022	5.771	-2.236	-2.236	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.027	0.006	11.479	-1.038	-1.038	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.938	0.986	8.028	29.007	29.007	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.023	-0.016	7.342	-3.573	-3.573	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.023	0.021	9.189	3.096	3.096	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.001	-0.004	11.314	-0.978	-0.978	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.022	0.032	13.983	0.305	0.305	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.011	0.011	15.677	1.365	1.365	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.007	-0.022	18.708	0.119	0.119	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.799	-0.892	20.754	-14.442	-14.442	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.028	0.013	17.725	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.032	-0.027	17.086	0.270	0.270	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.896	-0.946	22.824	-11.468	-11.468	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.007	-0.009	26.424	0.362	0.362	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.020	-0.012	28.582	0.324	0.324	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.023	0.020	28.637	0.447	0.447	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.073	-0.063	30.881	0.031	0.031	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.036	0.010	26.603	-0.319	-0.319	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.043	0.016	27.314	-0.654	-0.654	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.806	-0.906	28.366	-10.247	-10.247	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.039	-0.014	23.190	-0.363	-0.363	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.021	-0.008	23.670	-0.619	-0.619	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.025	0.008	23.850	-0.238	-0.238	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.041	-0.007	22.316	-0.279	-0.279	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.017	-0.053	16.962	-1.040	-1.040	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.821	-0.892	19.647	-12.987	-12.987	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.911	-0.948	20.721	-13.854	-13.854	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.092	-0.043	17.688	-0.847	-0.847	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.787	0.869	12.772	21.423	21.423	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.046	0.045	15.607	-1.096	-1.096	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.114	-0.050	18.127	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.810	-0.901	19.309	-13.144	-13.144	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.848	0.885	21.455	11.460	11.460	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.890	-0.937	24.728	-10.989	-10.989	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.002	0.005	18.528	0.196	0.196	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.005	-0.017	22.060	0.088	0.088	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.021	-0.016	23.470	0.305	0.305	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.906	-0.924	24.086	-12.600	-12.600	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.006	0.013	18.326	0.278	0.278	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.011	-0.003	24.420	0.364	0.364	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.972	0.987	27.424	10.155	10.155	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.031	-0.010	26.210	0.410	0.410	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.018	-0.020	23.894	0.292	0.292	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.903	0.964	28.192	9.893	9.893	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.050	-0.016	27.562	0.257	0.257	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.050	0.032	31.550	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.852	-0.941	32.692	-9.800	-9.800	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.906	-0.955	33.802	-8.928	-8.928	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.046	-0.034	29.344	0.043	0.043	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.059	0.036	29.562	-0.213	-0.213	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.928	0.981	31.466	8.432	8.432	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.816	0.926	33.054	9.481	9.481	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.962	0.988	31.920	8.536	8.536	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.053	0.042	25.055	0.169	0.169	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.003	-0.007	29.560	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.890	0.953	31.683	8.798	8.798	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.054	-0.016	28.091	0.279	0.279	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.018	0.007	31.450	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.043	0.015	28.758	-0.278	-0.278	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.092	0.048	27.220	-0.438	-0.438	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.041	0.015	26.757	-0.294	-0.294	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.025	0.019	26.396	-0.550	-0.550	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.012	0.017	21.550	-0.455	-0.455	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.022	0.023	21.904	-0.706	-0.706	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.003	0.013	22.618	-0.479	-0.479	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.896	0.942	20.358	13.496	13.496	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.012	-0.029	17.181	-1.161	-1.161	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.018	-0.019	17.927	-0.708	-0.708	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.046	-0.023	19.314	-0.321	-0.321	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.027	-0.006	14.634	-0.666	-0.666	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.003	-0.014	13.621	-1.549	-1.549	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.048	0.020	15.638	-0.531	-0.531	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.009	0.004	14.006	0.582	0.582	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.014	0.002	14.054	-1.049	-1.049	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.047	0.005	9.559	-1.466	-1.466	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.894	-0.965	5.982	-34.984	-34.984	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.022	0.001	6.037	4.573	4.573	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.029	0.018	9.220	-1.331	-1.331	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.051	-0.028	11.229	2.028	2.028	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.796	-0.910	14.600	-15.876	-15.876	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.690	-0.816	17.767	-13.678	-13.678	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.006	-0.001	17.424	0.698	0.698	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.015	-0.015	18.962	0.323	0.323	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.837	-0.902	23.520	-11.337	-11.337	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.070	-0.058	25.861	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.014	0.009	24.861	0.311	0.311	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.812	-0.901	28.125	-10.111	-10.111	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.072	0.015	28.960	-0.365	-0.365	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.005	0.015	29.108	-0.260	-0.260	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.820	0.883	27.372	9.738	9.738	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.790	0.862	24.761	11.199	11.199	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.025	-0.024	23.775	-0.661	-0.661	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.067	-0.024	24.199	-0.355	-0.355	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.046	0.016	20.088	-0.444	-0.444	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.009	-0.004	19.773	-0.721	-0.721	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.937	0.963	19.033	11.413	11.413	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.017	-0.012	18.854	-0.457	-0.457	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.017	-0.006	14.860	-1.018	-1.018	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.740	0.866	14.380	14.403	14.403	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.927	-0.948	14.675	-17.100	-17.100	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.007	-0.010	13.565	-1.173	-1.173	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.038	0.015	9.612	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.927	0.977	7.448	35.885	35.885	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.029	-0.007	5.901	2.145	2.145	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.022	-0.002	7.417	0.663	0.663	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.001	0.021	10.258	1.084	1.084	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.011	-0.007	13.859	0.612	0.612	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.007	-0.039	16.486	0.831	0.831	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.775	0.876	20.089	12.491	12.491	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.866	-0.937	22.969	-11.543	-11.543	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.019	-0.006	23.628	-0.397	-0.397	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.832	-0.888	25.366	-11.586	-11.586	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.023	0.017	22.416	0.277	0.277	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.015	0.004	20.046	-0.441	-0.441	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.051	-0.027	22.219	-0.312	-0.312	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.019	0.013	22.134	0.073	0.073	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.022	0.007	16.426	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.984	0.991	18.625	11.411	11.411	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.809	-0.900	16.568	-16.343	-16.343	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.011	0.016	13.167	-1.644	-1.644	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.866	0.912	9.727	27.113	27.113	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.015	-0.008	13.987	-0.820	-0.820	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.034	0.008	10.263	-0.448	-0.448	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.015	0.003	15.928	0.150	0.150	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.050	-0.017	17.273	-0.313	-0.313	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.030	0.001	19.464	0.649	0.649	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.046	0.032	21.697	-0.316	-0.316	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.056	-0.031	22.352	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.969	1.000	18.617	12.400	12.400	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.007	-0.010	12.457	0.088	0.088	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.031	-0.022	15.209	-0.483	-0.483	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.048	0.028	15.532	0.209	0.209	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.044	-0.016	11.810	-0.269	-0.269	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.030	0.012	14.364	0.916	0.916	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.038	0.021	16.981	-0.995	-0.995	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.035	0.008	17.430	0.929	0.929	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.030	-0.023	19.875	0.994	0.994	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.899	-0.931	20.962	-12.775	-12.775	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.001	0.014	20.748	0.476	0.476	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.044	-0.015	23.575	0.563	0.563	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.931	-0.958	25.922	-10.248	-10.248	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.097	-0.048	25.897	0.356	0.356	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.012	-0.030	28.048	0.333	0.333	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.050	-0.020	26.956	-0.348	-0.348	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.024	-0.019	29.711	0.406	0.406	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.794	-0.883	30.370	-8.842	-8.842	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.014	0.005	31.449	0.216	0.216	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.903	-0.948	25.830	-10.999	-10.999	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.861	0.921	28.251	9.374	9.374	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.008	-0.021	27.526	-0.240	-0.240	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.920	-0.944	26.569	-10.760	-10.760	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.051	-0.019	24.666	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.032	-0.013	21.811	-0.299	-0.299	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.023	-0.015	18.154	-0.783	-0.783	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.005	0.007	21.337	0.559	0.559	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.035	-0.016	21.072	-0.610	-0.610	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.833	-0.902	22.897	-11.446	-11.446	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.022	-0.038	24.249	-0.464	-0.464	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.039	-0.017	26.936	0.460	0.460	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.878	-0.933	28.293	-9.654	-9.654	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.740	0.855	30.454	8.766	8.766	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.882	0.939	25.210	10.725	10.725	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.009	0.001	27.032	0.355	0.355	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.017	-0.019	26.002	-0.501	-0.501	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.017	-0.007	22.707	0.285	0.285	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.045	0.002	25.022	-0.262	-0.262	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.932	0.941	24.727	11.795	11.795	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.039	0.032	28.272	0.287	0.287	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.860	-0.917	31.901	-9.013	-9.013	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.007	0.002	31.787	0.223	0.223	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.003	-0.009	34.215	0.107	0.107	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.026	0.012	33.528	0.120	0.120	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.883	0.937	31.693	9.097	9.097	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.055	0.019	23.882	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.016	0.006	28.303	-0.107	-0.107	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.022	-0.010	29.195	0.112	0.112	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.005	0.011	28.354	0.235	0.235	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.001	-0.002	30.401	0.235	0.235	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.035	-0.038	28.875	-0.203	-0.203	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.065	0.040	22.785	0.220	0.220	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.013	-0.002	27.021	-0.182	-0.182	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.897	0.942	29.729	9.521	9.521	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.002	0.009	25.138	0.174	0.174	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.007	-0.013	25.903	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.014	0.002	31.052	0.235	0.235	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.075	-0.035	30.579	0.246	0.246	0.000	0.000	0.000	0.000
261	A	261	ILE	-1	-0.843	-0.885	30.331	-8.653	-8.653	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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