FMO DATABASE

FMODB ID: 7K4VK

Calculation Name: 2ZPY-A-Xray547

Preferred Name: CD44 antigen

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZPY

Chain ID: A

ChEMBL ID: CHEMBL3232693

UniProt ID: P15379

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4468450.754474
FMO2-HF: Nuclear repulsion	4346728.040896
FMO2-HF: Total energy	-121722.713578
FMO2-MP2: Total energy	-122080.913733

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
117.139	122.329	1.408	-2.924	-3.675	-0.03

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.824 / q_NPA : 1.906

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	5	ILE	0	-0.008	-0.006	2.560	-24.760	-20.299	1.395	-2.733	-3.123	-0.029
4	A	6	ASN	0	0.003	0.000	4.763	6.428	6.519	-0.001	-0.007	-0.083	0.000
20	A	22	PRO	0	0.001	-0.002	3.146	7.846	8.484	0.014	-0.184	-0.469	-0.001
5	A	7	VAL	0	-0.050	-0.041	7.152	1.242	1.242	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.926	0.963	10.742	35.401	35.401	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.064	-0.041	14.141	0.766	0.766	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.037	0.023	17.460	0.826	0.826	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.002	-0.003	20.839	0.121	0.121	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.037	-0.011	24.205	-0.377	-0.377	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.836	-0.897	26.540	-21.630	-21.630	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.008	0.018	23.367	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.883	-0.933	17.704	-32.264	-32.264	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.026	-0.015	17.894	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.827	-0.919	12.765	-43.655	-43.655	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.010	-0.017	12.182	0.255	0.255	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.008	0.003	7.305	-4.372	-4.372	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.030	-0.004	7.885	3.700	3.700	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.076	0.030	5.390	-11.648	-11.648	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.037	-0.033	6.155	4.124	4.124	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.035	0.021	8.849	4.967	4.967	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.039	-0.035	10.969	0.842	0.842	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.047	0.006	14.598	-0.841	-0.841	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.818	0.889	16.954	27.875	27.875	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.085	0.059	13.706	-0.607	-0.607	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.003	0.012	13.479	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.003	-0.007	15.916	0.294	0.294	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.773	-0.872	18.971	-27.744	-27.744	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.014	-0.006	14.558	2.720	2.720	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.003	0.018	17.842	0.611	0.611	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.007	0.006	20.131	0.879	0.879	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.947	0.979	19.091	31.202	31.202	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.063	-0.049	19.815	0.294	0.294	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.010	-0.001	22.326	0.460	0.460	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.025	0.025	25.434	0.978	0.978	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.036	0.000	26.818	0.777	0.777	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.924	0.940	27.566	19.340	19.340	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.737	-0.813	30.063	-18.166	-18.166	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.021	-0.026	26.452	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	43	TRP	0	0.017	0.003	28.196	-0.914	-0.914	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.079	0.055	30.212	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.003	0.015	26.366	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.037	-0.025	24.277	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.011	-0.002	17.648	-0.151	-0.151	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.005	-0.006	21.449	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.015	-0.026	17.591	-0.976	-0.976	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.035	0.028	18.642	1.598	1.598	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.722	-0.849	18.250	-28.431	-28.431	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.037	-0.055	17.870	0.962	0.962	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.758	0.869	19.284	27.680	27.680	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.048	0.037	21.852	0.985	0.985	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.052	-0.031	23.279	0.807	0.807	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.040	0.018	23.139	-1.445	-1.445	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.099	-0.048	21.748	1.445	1.445	0.000	0.000	0.000	0.000
56	A	58	TRP	0	0.043	0.021	22.484	-0.969	-0.969	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.009	0.002	16.223	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.878	0.934	19.848	27.290	27.290	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.080	0.038	19.183	-1.763	-1.763	0.000	0.000	0.000	0.000
60	A	62	ASN	0	0.036	0.012	18.872	-1.707	-1.707	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.924	0.965	17.521	28.327	28.327	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.959	0.984	10.990	43.924	43.924	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.055	0.031	11.519	1.442	1.442	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.000	-0.005	9.153	0.108	0.108	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.078	-0.036	11.194	-1.923	-1.923	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.007	-0.002	14.553	3.741	3.741	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.807	-0.873	16.025	-29.914	-29.914	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.004	0.010	13.481	1.276	1.276	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.879	0.936	14.300	31.361	31.361	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.935	0.960	10.258	46.369	46.369	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.832	-0.899	11.201	-34.743	-34.743	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.015	0.007	6.275	-11.295	-11.295	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.051	0.033	8.774	0.823	0.823	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.043	-0.019	8.452	3.082	3.082	0.000	0.000	0.000	0.000
75	A	77	GLN	0	0.037	0.024	11.559	2.409	2.409	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.042	-0.028	12.768	0.719	0.719	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.971	1.004	17.736	24.817	24.817	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.018	-0.011	21.305	-0.390	-0.390	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.869	0.932	22.969	24.141	24.141	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.065	0.037	26.592	-0.512	-0.512	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.823	0.913	26.640	22.251	22.251	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.036	-0.026	29.420	0.159	0.159	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.056	0.029	33.235	-0.377	-0.377	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.036	-0.010	36.361	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.779	-0.868	38.950	-14.744	-14.744	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.720	-0.837	42.476	-13.798	-13.798	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.024	-0.033	39.307	-0.370	-0.370	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.046	-0.042	41.219	-0.248	-0.248	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.980	-0.976	43.469	-13.934	-13.934	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.775	-0.887	38.423	-16.556	-16.556	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.087	-0.036	35.360	-0.710	-0.710	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.025	0.013	37.431	0.341	0.341	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.031	-0.032	31.466	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.700	-0.810	33.585	-19.120	-19.120	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.014	-0.002	27.975	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.033	-0.064	31.514	-0.658	-0.658	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.031	-0.005	32.822	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.773	0.840	29.180	20.315	20.315	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.045	-0.037	27.528	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.006	-0.003	31.314	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.033	0.024	34.061	0.097	0.097	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.030	-0.020	30.943	0.184	0.184	0.000	0.000	0.000	0.000
103	A	105	GLN	0	0.022	0.000	29.667	-0.527	-0.527	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.005	0.000	32.544	0.083	0.083	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.961	1.002	36.239	17.195	17.195	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.998	-1.002	30.129	-20.471	-20.471	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.008	-0.017	34.558	0.211	0.211	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.026	0.010	36.137	0.284	0.284	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.042	-0.025	37.755	0.329	0.329	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.034	-0.014	33.214	0.314	0.314	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.824	-0.932	37.550	-14.730	-14.730	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.983	-0.972	34.620	-17.537	-17.537	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.061	-0.027	37.913	0.023	0.023	0.000	0.000	0.000	0.000
114	A	116	TYR	0	0.013	-0.011	40.967	0.122	0.122	0.000	0.000	0.000	0.000
115	A	117	CYS	0	0.026	0.012	44.549	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.050	0.038	46.440	0.051	0.051	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.019	0.000	49.206	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.935	-0.957	50.362	-11.546	-11.546	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.049	0.014	47.488	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.002	-0.001	46.071	-0.233	-0.233	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.001	-0.005	46.537	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.015	0.024	48.719	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.011	-0.007	43.344	-0.186	-0.186	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.017	-0.022	44.019	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	127	SER	0	0.024	-0.006	45.004	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.051	0.015	44.515	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.040	-0.029	40.804	-0.334	-0.334	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.042	-0.017	41.684	-0.345	-0.345	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.031	0.018	44.149	0.011	0.011	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.014	-0.012	39.985	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.697	0.848	38.037	15.417	15.417	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.066	-0.070	40.574	-0.282	-0.282	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.005	0.028	43.634	0.151	0.151	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.753	-0.869	45.469	-12.505	-12.505	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.005	0.010	49.316	0.043	0.043	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.032	0.005	51.063	0.424	0.424	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.999	1.005	52.461	11.018	11.018	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.974	-0.990	53.849	-11.392	-11.392	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.058	-0.038	46.491	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	142	HIS	0	0.023	0.037	46.332	0.069	0.069	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.891	0.952	50.484	11.933	11.933	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.043	0.007	51.084	-0.213	-0.213	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.058	0.030	49.601	0.038	0.038	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.091	-0.067	46.587	-0.245	-0.245	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.033	0.025	45.050	-0.377	-0.377	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.006	0.009	44.954	-0.230	-0.230	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.060	-0.043	40.574	-0.184	-0.184	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.790	-0.854	40.195	-15.836	-15.836	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.861	0.924	35.355	17.135	17.135	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.004	-0.011	40.176	-0.313	-0.313	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.007	0.011	42.878	0.060	0.060	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.004	0.010	41.762	-0.207	-0.207	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.031	-0.025	41.793	0.211	0.211	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.889	0.955	44.001	13.994	13.994	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.040	-0.016	46.308	0.359	0.359	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.009	-0.008	45.189	0.320	0.320	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.917	-0.940	45.854	-13.384	-13.384	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.047	-0.026	50.010	0.064	0.064	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.046	-0.026	52.076	0.178	0.178	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.978	0.998	52.866	10.811	10.811	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.036	-0.016	53.415	0.244	0.244	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.004	-0.013	52.511	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.827	0.925	44.588	13.796	13.796	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.825	-0.929	50.125	-12.096	-12.096	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.057	0.039	52.603	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	168	TRP	0	-0.019	-0.013	49.626	0.077	0.077	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.841	-0.943	47.751	-13.165	-13.165	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.970	-0.975	50.702	-10.970	-10.970	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.924	0.954	53.281	11.221	11.221	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.006	-0.001	47.128	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.058	-0.037	50.795	-0.183	-0.183	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.005	-0.006	52.195	0.038	0.038	0.000	0.000	0.000	0.000
173	A	175	TRP	0	0.040	0.022	51.654	0.045	0.045	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.008	0.002	47.580	0.007	0.007	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.933	-0.969	50.831	-11.366	-11.366	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.957	-0.977	54.064	-11.247	-11.247	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.069	-0.011	48.265	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.891	0.953	50.349	11.535	11.535	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.044	-0.036	50.966	0.183	0.183	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.036	0.006	46.616	-0.182	-0.182	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.022	0.019	43.891	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.945	0.988	35.015	16.997	16.997	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.878	-0.965	38.684	-16.086	-16.086	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.832	-0.921	40.742	-14.200	-14.200	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.027	-0.027	42.933	0.179	0.179	0.000	0.000	0.000	0.000
186	A	188	MET	0	-0.074	-0.035	36.523	-0.269	-0.269	0.000	0.000	0.000	0.000
187	A	189	MET	0	-0.008	0.002	40.547	-0.326	-0.326	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.786	-0.872	42.245	-13.281	-13.281	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.001	-0.007	39.778	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.048	-0.040	37.418	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.815	0.893	41.682	13.392	13.392	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.013	0.021	45.098	0.218	0.218	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.042	-0.034	41.465	0.051	0.051	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.020	-0.030	42.423	-0.506	-0.506	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.893	-0.934	43.477	-13.235	-13.235	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.077	-0.030	43.411	0.248	0.248	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.862	-0.941	44.804	-13.362	-13.362	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.070	-0.020	41.287	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.018	0.029	39.042	-0.783	-0.783	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.012	-0.011	37.470	0.117	0.117	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.034	0.005	38.030	-0.312	-0.312	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.100	-0.061	33.606	-0.837	-0.837	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.043	0.005	36.615	0.021	0.021	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.082	-0.061	33.269	-0.831	-0.831	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.831	-0.885	38.076	-15.199	-15.199	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.086	-0.060	39.664	-0.357	-0.357	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.896	0.968	42.278	14.308	14.308	0.000	0.000	0.000	0.000
208	A	210	ASN	0	0.106	0.050	45.391	-0.201	-0.201	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.898	0.929	48.143	12.204	12.204	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.896	0.951	50.226	11.702	11.702	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.025	0.026	48.474	0.130	0.130	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.020	0.003	48.780	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.880	-0.942	44.825	-14.144	-14.144	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.003	-0.007	45.552	0.371	0.371	0.000	0.000	0.000	0.000
215	A	217	TRP	0	0.054	0.009	38.902	-0.699	-0.699	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.079	-0.029	39.203	0.228	0.228	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.067	0.033	40.175	-0.328	-0.328	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.089	-0.055	36.432	0.164	0.164	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.732	-0.865	37.950	-15.310	-15.310	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.031	0.003	39.072	-0.127	-0.127	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.020	0.013	39.981	0.031	0.031	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.004	-0.009	42.430	0.318	0.318	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.076	-0.035	39.597	-0.446	-0.446	0.000	0.000	0.000	0.000
224	A	226	ASN	0	0.054	0.025	43.158	0.697	0.697	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.068	-0.040	44.162	-0.336	-0.336	0.000	0.000	0.000	0.000
226	A	228	TYR	0	0.061	0.032	43.770	0.131	0.131	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.912	-0.969	47.535	-12.022	-12.022	0.000	0.000	0.000	0.000
228	A	230	HIS	0	-0.113	-0.081	43.375	0.055	0.055	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.872	-0.932	46.544	-12.620	-12.620	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.781	-0.882	49.200	-12.600	-12.600	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.846	0.929	40.197	15.133	15.133	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.002	0.016	45.677	-0.338	-0.338	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.036	0.010	48.121	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	236	PRO	0	-0.084	-0.030	47.587	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.919	0.974	49.637	12.647	12.647	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.062	-0.042	49.476	0.265	0.265	0.000	0.000	0.000	0.000
237	A	239	GLY	0	0.073	0.045	48.051	-0.301	-0.301	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.074	-0.045	45.959	0.246	0.246	0.000	0.000	0.000	0.000
239	A	241	PRO	0	0.107	0.058	45.704	-0.456	-0.456	0.000	0.000	0.000	0.000
240	A	242	TRP	0	-0.015	-0.022	39.309	0.027	0.027	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.002	0.002	45.106	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.922	-0.958	48.382	-12.052	-12.052	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.079	-0.033	43.716	0.094	0.094	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.856	0.940	46.443	12.537	12.537	0.000	0.000	0.000	0.000
245	A	247	ASN	0	-0.035	-0.037	42.496	-0.290	-0.290	0.000	0.000	0.000	0.000
246	A	248	ILE	0	0.064	0.043	39.353	0.173	0.173	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.032	-0.015	39.425	-0.190	-0.190	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.001	-0.008	32.640	0.014	0.014	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.022	-0.018	38.302	0.103	0.103	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.837	-0.918	36.024	-16.571	-16.571	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.985	0.994	36.736	14.870	14.870	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.853	0.951	38.592	14.300	14.300	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.050	0.014	37.408	-0.434	-0.434	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.042	-0.035	41.302	0.465	0.465	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.054	0.037	43.264	-0.330	-0.330	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.833	0.928	45.452	13.768	13.768	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.077	0.050	47.726	-0.223	-0.223	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.015	-0.021	48.612	0.092	0.092	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.850	-0.912	51.564	-10.953	-10.953	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.958	0.975	54.747	10.377	10.377	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.913	0.951	57.239	10.312	10.312	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.002	0.007	54.461	0.011	0.011	0.000	0.000	0.000	0.000
263	A	265	PRO	0	-0.006	0.002	54.312	-0.121	-0.121	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.817	-0.923	49.008	-12.914	-12.914	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.001	0.007	48.378	0.115	0.115	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.101	-0.059	45.919	-0.289	-0.289	0.000	0.000	0.000	0.000
267	A	269	PHE	0	0.039	0.013	43.417	0.238	0.238	0.000	0.000	0.000	0.000
268	A	270	TYR	0	-0.031	-0.026	41.994	-0.210	-0.210	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.098	0.064	37.379	0.095	0.095	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.034	0.012	36.842	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.936	0.952	32.723	17.482	17.482	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.081	0.056	31.487	-0.164	-0.164	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.801	0.876	24.076	23.606	23.606	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.017	0.024	30.469	-0.499	-0.499	0.000	0.000	0.000	0.000
275	A	277	ASN	0	0.043	0.006	33.212	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.904	0.961	26.875	21.976	21.976	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.915	0.967	28.039	20.456	20.456	0.000	0.000	0.000	0.000
278	A	280	ILE	0	0.065	0.051	30.915	-0.104	-0.104	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.032	0.024	33.321	0.056	0.056	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.042	-0.032	29.156	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.028	-0.007	31.102	-0.377	-0.377	0.000	0.000	0.000	0.000
282	A	284	CYS	0	-0.011	0.003	33.175	0.389	0.389	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.041	-0.019	31.549	-0.078	-0.078	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.043	0.025	32.305	0.176	0.176	0.000	0.000	0.000	0.000
285	A	287	ASN	0	0.004	-0.007	33.164	0.169	0.169	0.000	0.000	0.000	0.000
286	A	288	HIS	0	-0.003	0.011	36.343	0.329	0.329	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.973	-0.989	31.954	-19.321	-19.321	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.020	-0.025	33.164	0.190	0.190	0.000	0.000	0.000	0.000
289	A	291	TYR	0	0.034	0.031	36.847	0.357	0.357	0.000	0.000	0.000	0.000
290	A	292	MET	0	-0.020	-0.017	38.054	0.474	0.474	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.880	0.926	33.129	18.552	18.552	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.754	0.885	37.968	16.214	16.214	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.746	0.843	41.780	14.784	14.784	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.860	0.941	40.363	15.410	15.410	0.000	0.000	0.000	0.000
295	A	297	PRO	-1	-0.923	-0.944	37.361	-16.224	-16.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)