FMO DATABASE

FMODB ID: YR962

Calculation Name: 2DQ7-X-Xray547

Preferred Name: Tyrosine-protein kinase FYN

Target Type: SINGLE PROTEIN

Ligand Name: staurosporine | o-phosphotyrosine

Ligand 3-letter code: STU | PTR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DQ7

Chain ID: X

ChEMBL ID: CHEMBL1841

UniProt ID: P06241

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3690323.183556
FMO2-HF: Nuclear repulsion	3583624.148261
FMO2-HF: Total energy	-106699.035295
FMO2-MP2: Total energy	-107006.194259

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:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-93.258	-91.892	0.008	-0.6	-0.775	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.800 / q_NPA : 1.884

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	VAL	0	-0.007	-0.001	3.573	-7.622	-6.336	0.009	-0.592	-0.703	-0.002
5	A	5	GLU	-1	-0.828	-0.875	4.412	-53.042	-52.962	-0.001	-0.008	-0.072	0.000
4	A	4	TRP	0	0.018	0.007	6.349	5.251	5.251	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.038	-0.013	6.337	-2.994	-2.994	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.024	0.016	8.211	1.807	1.807	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.915	0.959	10.514	38.744	38.744	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.876	-0.944	13.169	-37.366	-37.366	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.061	-0.035	12.957	1.915	1.915	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.018	-0.014	14.112	1.400	1.400	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.001	0.010	17.302	1.290	1.290	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.014	0.010	19.584	0.635	0.635	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.045	-0.030	22.851	0.660	0.660	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.936	0.966	26.354	20.187	20.187	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.891	0.969	27.072	18.340	18.340	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.057	-0.036	25.657	0.707	0.707	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.023	0.006	28.143	0.779	0.779	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.032	-0.018	28.152	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.082	0.042	27.801	0.121	0.121	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.071	-0.031	28.563	0.439	0.439	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.046	-0.004	23.849	0.161	0.161	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.024	23.785	-0.997	-0.997	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.869	-0.905	24.093	-19.642	-19.642	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.038	0.034	23.490	-1.138	-1.138	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.008	-0.020	23.000	1.091	1.091	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.030	-0.005	23.410	-0.612	-0.612	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.074	0.015	21.887	0.416	0.416	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.069	-0.036	21.533	0.820	0.820	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.037	0.024	11.891	0.172	0.172	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.015	-0.013	14.035	0.279	0.279	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.002	0.007	17.979	0.766	0.766	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.063	-0.026	21.026	2.084	2.084	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.017	0.010	19.010	0.705	0.705	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.910	0.952	21.377	22.178	22.178	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.033	0.017	17.806	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.014	-0.007	21.039	1.153	1.153	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.012	0.002	17.812	-1.403	-1.403	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.806	0.898	19.389	26.369	26.369	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.038	-0.042	18.861	-1.342	-1.342	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.016	0.026	18.766	1.010	1.010	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.947	0.958	20.715	20.464	20.464	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.050	0.007	21.599	0.130	0.130	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.006	0.004	22.629	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.100	-0.032	24.523	0.943	0.943	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.015	-0.014	21.518	0.968	0.968	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.046	0.030	19.815	-0.993	-0.993	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.059	0.012	15.510	0.162	0.162	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.913	-0.950	14.965	-37.024	-37.024	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.014	-0.007	16.857	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.066	-0.030	16.823	0.739	0.739	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.022	0.001	12.164	-0.265	-0.265	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.900	-0.941	15.649	-28.598	-28.598	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.807	-0.882	18.122	-26.142	-26.142	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.016	0.004	13.933	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.041	0.002	11.967	-3.362	-3.362	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.017	0.006	15.307	0.136	0.136	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.020	-0.014	17.189	0.296	0.296	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.839	0.941	8.992	53.084	53.084	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.877	0.947	15.042	29.490	29.490	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.034	-0.007	17.553	1.078	1.078	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.886	0.944	14.246	36.240	36.240	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.062	0.023	21.248	0.206	0.206	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.866	-0.924	24.783	-21.611	-21.611	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.871	0.939	26.696	19.393	19.393	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.020	0.000	23.723	0.457	0.457	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.025	-0.008	21.877	-0.418	-0.418	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.025	0.007	17.803	-1.407	-1.407	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.002	0.001	13.389	0.099	0.099	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.059	-0.037	14.954	-0.699	-0.699	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.011	-0.021	10.989	-2.690	-2.690	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.026	-0.019	9.049	3.406	3.406	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.007	9.720	-2.543	-2.543	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.008	-0.056	8.666	4.475	4.475	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.897	-0.933	9.763	-46.238	-46.238	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.955	-0.963	12.140	-29.661	-29.661	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.065	-0.033	15.946	0.069	0.069	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.025	0.017	13.751	-0.342	-0.342	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.006	-0.017	14.290	2.437	2.437	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.022	0.019	13.969	-2.704	-2.704	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.031	-0.008	13.648	2.045	2.045	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.001	-0.007	15.922	-1.360	-1.360	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.780	-0.879	18.699	-24.078	-24.078	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.040	-0.023	21.514	0.592	0.592	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.007	0.017	24.373	0.149	0.149	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.035	-0.032	27.688	0.203	0.203	0.000	0.000	0.000	0.000
87	A	87	LYS	0	-0.040	-0.023	30.554	0.134	0.134	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.003	0.017	30.788	0.380	0.380	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.008	-0.021	31.848	-0.159	-0.159	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.057	0.020	33.479	0.427	0.427	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.046	-0.010	35.955	0.506	0.506	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.840	-0.918	36.584	-16.023	-16.023	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.038	0.021	36.688	0.395	0.395	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.047	-0.010	38.724	0.388	0.388	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.755	0.876	41.380	14.101	14.101	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.844	-0.902	41.295	-14.236	-14.236	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.087	-0.072	43.935	0.403	0.403	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.793	-0.892	40.295	-14.181	-14.181	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.055	0.005	41.007	0.129	0.129	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.884	0.957	41.969	12.897	12.897	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.074	-0.044	45.086	0.297	0.297	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.053	0.006	41.104	0.252	0.252	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.990	0.978	45.704	12.278	12.278	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.089	0.026	46.669	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.049	0.032	46.025	-0.233	-0.233	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	-0.004	42.859	-0.355	-0.355	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.042	-0.019	41.629	-0.336	-0.336	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.007	0.006	41.745	-0.273	-0.273	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.833	-0.913	38.818	-16.217	-16.217	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.032	-0.019	37.265	-0.498	-0.498	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.007	-0.003	36.864	-0.456	-0.456	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.072	0.041	37.791	-0.343	-0.343	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.002	-0.013	33.685	-1.143	-1.143	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.012	-0.013	33.054	-0.641	-0.641	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.005	0.007	33.409	-0.440	-0.440	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.030	33.056	-0.296	-0.296	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.032	-0.018	29.571	-0.577	-0.577	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.043	-0.019	29.488	-0.838	-0.838	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.033	0.024	31.709	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.070	-0.029	22.440	-0.525	-0.525	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.002	-0.011	26.605	-0.528	-0.528	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.810	-0.905	28.331	-17.404	-17.404	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.949	0.978	28.266	20.194	20.194	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.102	-0.035	24.045	-0.863	-0.863	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.002	0.018	25.562	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.025	0.000	20.405	-0.852	-0.852	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.029	0.000	27.180	0.826	0.826	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.035	-0.028	27.388	-0.228	-0.228	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.810	0.880	28.533	19.774	19.774	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.825	-0.882	30.436	-18.138	-18.138	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.044	0.034	32.212	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.812	0.864	32.878	18.255	18.255	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.042	-0.002	34.275	-0.425	-0.425	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.052	-0.024	34.169	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.078	-0.041	29.862	-0.462	-0.462	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	0.006	29.830	-0.607	-0.607	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.031	-0.014	26.546	0.314	0.314	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.042	0.016	30.508	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.022	0.011	30.698	-0.363	-0.363	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.028	-0.033	31.437	1.113	1.113	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.004	-0.006	33.394	-0.247	-0.247	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.029	0.018	36.047	0.060	0.060	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.001	0.026	29.959	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.021	-0.002	32.289	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.817	0.892	24.922	22.898	22.898	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.002	0.006	27.407	0.260	0.260	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.002	-0.009	25.262	-1.061	-1.061	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.867	-0.940	24.453	-22.484	-22.484	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.059	0.013	21.979	0.570	0.570	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.024	0.029	23.221	-0.441	-0.441	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.087	-0.047	24.201	0.136	0.136	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.055	0.053	24.325	0.596	0.596	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.844	0.916	24.419	22.939	22.939	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.023	0.020	22.394	0.079	0.079	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.080	-0.038	25.105	0.371	0.371	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.895	-0.941	26.454	-22.929	-22.929	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.937	-0.959	29.415	-18.047	-18.047	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.053	-0.061	32.978	0.619	0.619	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.859	-0.923	33.795	-16.558	-16.558	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.031	-0.016	29.007	-0.768	-0.768	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.023	0.004	32.051	0.225	0.225	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.039	-0.005	32.192	-0.467	-0.467	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.977	0.973	29.485	20.018	20.018	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.007	-0.009	33.678	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.016	0.023	35.972	0.397	0.397	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.093	-0.039	32.748	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.956	0.976	34.709	15.358	15.358	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.085	0.047	31.984	-0.254	-0.254	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.014	0.011	35.306	0.586	0.586	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.009	-0.011	38.313	0.106	0.106	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.792	0.908	41.734	13.348	13.348	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.039	-0.006	38.276	0.276	0.276	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.065	-0.016	37.813	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.056	0.038	39.318	0.351	0.351	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.003	0.010	41.242	-0.163	-0.163	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.700	-0.841	40.353	-15.073	-15.073	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.002	0.008	37.404	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.063	-0.047	38.982	-0.207	-0.207	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.059	-0.023	40.899	0.062	0.062	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.017	-0.010	41.626	0.184	0.184	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.005	0.011	37.575	-0.197	-0.197	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.902	0.956	36.117	15.163	15.163	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.038	-0.014	33.526	0.221	0.221	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.081	0.017	34.097	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.093	0.038	31.783	0.126	0.126	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.928	0.959	34.469	15.371	15.371	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.073	-0.040	36.189	0.375	0.375	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.723	-0.858	32.213	-18.717	-18.717	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.005	0.004	35.804	0.176	0.176	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.006	0.012	38.654	0.461	0.461	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.064	-0.054	36.651	0.175	0.175	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.020	0.008	36.502	0.077	0.077	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.064	0.032	38.719	0.214	0.214	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.091	-0.038	41.092	0.381	0.381	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.004	0.010	35.574	0.187	0.187	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.037	0.017	39.875	0.146	0.146	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.004	-0.011	42.707	0.434	0.434	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.810	-0.885	39.100	-15.530	-15.530	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.004	0.002	39.144	0.189	0.189	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.032	0.018	42.243	0.163	0.163	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.103	-0.079	45.820	0.312	0.312	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.886	0.950	44.711	13.394	13.394	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.063	0.030	42.217	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.907	0.967	42.916	12.681	12.681	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.002	0.000	43.788	-0.184	-0.184	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.030	0.012	42.457	0.379	0.379	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.025	-0.062	45.159	0.166	0.166	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.018	-0.015	48.860	0.031	0.031	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.013	0.012	50.401	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.009	0.045	50.458	0.162	0.162	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.008	-0.009	48.804	-0.519	-0.519	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.034	-0.014	42.710	0.161	0.161	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.942	0.978	46.898	12.324	12.324	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.787	-0.892	49.684	-11.555	-11.555	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.044	-0.030	46.181	0.054	0.054	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.016	-0.004	45.036	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.797	-0.864	48.553	-11.556	-11.556	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.013	-0.020	50.966	0.304	0.304	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.011	0.006	46.823	0.058	0.058	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.808	-0.888	50.094	-12.220	-12.220	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.803	0.882	50.934	11.138	11.138	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.012	0.021	52.562	0.202	0.202	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.055	-0.010	53.525	0.053	0.053	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.802	0.882	48.977	12.285	12.285	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.004	0.037	45.918	0.216	0.216	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.030	0.021	51.435	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	227	CYS	0	0.010	0.014	52.498	-0.250	-0.250	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.053	-0.029	49.379	0.179	0.179	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.002	-0.018	52.647	0.273	0.273	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.953	-0.976	52.595	-11.802	-11.802	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.011	0.026	50.331	-0.314	-0.314	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.014	0.003	50.395	0.231	0.231	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.083	0.022	52.067	-0.178	-0.178	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.008	0.002	51.860	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.044	0.024	46.320	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.005	-0.014	48.215	-0.104	-0.104	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.903	-0.966	50.226	-11.712	-11.712	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.005	0.005	43.738	-0.131	-0.131	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.039	-0.005	45.565	-0.201	-0.201	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.003	-0.010	46.764	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.012	0.020	46.725	0.033	0.033	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.025	-0.017	42.865	-0.282	-0.282	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.046	-0.027	43.895	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.920	0.969	46.595	13.107	13.107	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.796	0.880	46.448	11.952	11.952	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.825	-0.905	46.080	-13.591	-13.591	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.042	-0.040	41.420	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.857	-0.944	41.068	-15.370	-15.370	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.967	-0.971	43.743	-12.310	-12.310	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.728	0.859	40.667	14.819	14.819	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.001	0.016	42.405	-0.178	-0.178	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.014	-0.003	37.825	-0.096	-0.096	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.029	-0.012	34.833	0.283	0.283	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.903	-0.953	34.068	-17.482	-17.482	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.047	-0.008	37.464	0.325	0.325	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.022	-0.025	39.166	0.262	0.262	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.006	-0.005	34.826	-0.237	-0.237	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.031	0.012	38.799	0.285	0.285	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.006	-0.015	41.509	0.292	0.292	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.063	-0.040	40.667	0.261	0.261	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.998	-0.992	38.743	-15.947	-15.947	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.969	-0.969	42.240	-13.769	-13.769	0.000	0.000	0.000	0.000
263	A	263	TYR	-1	-1.005	-1.008	45.836	-12.430	-12.430	0.000	0.000	0.000	0.000

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