FMO DATABASE

FMODB ID: 7MYMK

Calculation Name: 4Z55-A-Xray518

Preferred Name: ALK tyrosine kinase receptor

Target Type: SINGLE PROTEIN

Ligand Name: n~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-n~4~-[2-(propan-2-ylsulfonyl)phenyl]-2h-pyrazolo[3,4-d]pyrimidine-4,6-diamine

ligand 3-letter code: 4LO

PDB ID: 4Z55

Chain ID: A

ChEMBL ID: CHEMBL4247

UniProt ID: Q9UM73

Base Structure: X-ray

Registration Date: 2025-03-25

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandResidueName	4LO
LigandFragmentNumber	308
LigandCharge	4LO=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4756484.037438
FMO2-HF: Nuclear repulsion	4630509.972886
FMO2-HF: Total energy	-125974.064552
FMO2-MP2: Total energy	-126330.075671

3D Structure

Snapshot

Ligand structure

4LO

Ligand Interaction

Ligand binding energy (frag 308 : frag 1-307)

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.
-264.7669	-211.0525	83.1029	-39.3946	-97.4227	0.2017

Interactive mode: IFIE and PIEDA for fragment #308(A:1503:4LO)

Summations of interaction energy for fragment #308(A:1503:4LO)

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.
-264.76	-211.047	83.104	-39.391	-97.422	-0.202

Interaction energy analysis for fragmet #308(A:1503:4LO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.929

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].
1	A	22	ASN	1	0.804	0.893	20.837	8.475	8.475	0.000	0.000	0.000	0.000
2	A	23	PRO	0	0.114	0.063	18.564	0.235	0.235	0.000	0.000	0.000	0.000
3	A	24	ASN	0	0.031	0.010	20.309	-0.143	-0.143	0.000	0.000	0.000	0.000
4	A	25	TYR	0	0.040	0.035	15.058	-0.067	-0.067	0.000	0.000	0.000	0.000
5	A	26	CYS	0	-0.023	0.010	19.194	0.172	0.172	0.000	0.000	0.000	0.000
6	A	27	PHE	0	0.058	0.018	16.291	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	28	ALA	0	0.052	0.030	19.553	0.203	0.203	0.000	0.000	0.000	0.000
8	A	29	GLY	0	0.002	0.011	21.325	0.196	0.196	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.799	0.881	21.486	8.677	8.677	0.000	0.000	0.000	0.000
10	A	31	THR	0	0.023	0.001	22.111	-0.234	-0.234	0.000	0.000	0.000	0.000
11	A	32	SER	0	-0.084	-0.042	18.634	0.029	0.029	0.000	0.000	0.000	0.000
12	A	33	SER	0	0.010	-0.015	20.218	0.029	0.029	0.000	0.000	0.000	0.000
13	A	34	ILE	0	0.067	0.008	18.159	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	35	SER	0	-0.018	-0.008	19.032	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	36	ASP	-1	-0.811	-0.869	17.975	-8.670	-8.670	0.000	0.000	0.000	0.000
16	A	37	LEU	0	0.024	0.021	13.562	-0.271	-0.271	0.000	0.000	0.000	0.000
17	A	38	LYS	1	0.911	0.941	13.407	11.165	11.165	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.739	-0.834	14.403	-10.762	-10.762	0.000	0.000	0.000	0.000
19	A	40	VAL	0	-0.019	-0.010	13.493	0.147	0.147	0.000	0.000	0.000	0.000
20	A	41	PRO	0	-0.002	-0.017	16.406	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.911	0.934	15.831	11.751	11.751	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.872	0.933	18.878	9.493	9.493	0.000	0.000	0.000	0.000
23	A	44	ASN	0	-0.034	-0.018	17.380	0.355	0.355	0.000	0.000	0.000	0.000
24	A	45	ILE	0	-0.031	-0.007	12.969	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	46	THR	0	0.002	-0.003	12.446	0.002	0.002	0.000	0.000	0.000	0.000
26	A	47	LEU	0	-0.020	-0.017	9.916	-0.556	-0.556	0.000	0.000	0.000	0.000
27	A	48	ILE	0	-0.039	-0.012	6.792	0.455	0.455	0.000	0.000	0.000	0.000
28	A	49	ARG	1	0.850	0.910	3.878	31.679	32.051	0.001	-0.034	-0.339	0.000
29	A	50	GLY	0	0.034	0.025	6.843	1.920	1.920	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.062	-0.027	2.322	-12.503	-5.891	5.019	-2.307	-9.324	0.009
31	A	52	GLY	0	0.004	-0.018	2.367	-20.105	-16.033	3.545	-3.112	-4.504	-0.034
32	A	53	HIS	0	-0.047	-0.018	2.821	7.402	7.353	0.319	1.020	-1.290	-0.003
33	A	54	GLY	0	0.055	0.017	2.628	-9.589	-5.936	1.412	-1.960	-3.106	-0.016
34	A	55	ALA	0	-0.039	-0.022	3.744	-1.709	-1.428	0.024	0.048	-0.353	0.001
35	A	56	PHE	0	-0.025	-0.018	6.234	0.151	0.151	0.000	0.000	0.000	0.000
36	A	57	GLY	0	0.066	0.041	7.203	0.370	0.370	0.000	0.000	0.000	0.000
37	A	58	GLU	-1	-0.830	-0.875	6.133	-24.155	-24.155	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.004	0.006	2.704	-1.202	2.453	4.753	-1.453	-6.955	0.012
39	A	60	TYR	0	-0.017	-0.038	5.004	-4.540	-4.215	-0.001	-0.015	-0.310	0.000
40	A	61	GLU	-1	-0.793	-0.890	2.766	-34.199	-32.309	0.560	-0.948	-1.503	-0.011
41	A	62	GLY	0	0.028	-0.001	5.501	0.757	0.757	0.000	0.000	0.000	0.000
42	A	63	GLN	0	-0.100	-0.045	8.016	-0.829	-0.829	0.000	0.000	0.000	0.000
43	A	64	VAL	0	0.039	0.015	10.708	0.629	0.629	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.018	0.015	12.154	0.302	0.302	0.000	0.000	0.000	0.000
45	A	66	GLY	0	0.010	-0.005	13.536	0.097	0.097	0.000	0.000	0.000	0.000
46	A	67	MET	0	-0.020	-0.023	16.755	0.242	0.242	0.000	0.000	0.000	0.000
47	A	68	PRO	0	-0.011	0.034	16.620	0.264	0.264	0.000	0.000	0.000	0.000
48	A	69	ASN	0	0.022	0.003	17.487	0.182	0.182	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.723	-0.857	13.470	-14.321	-14.321	0.000	0.000	0.000	0.000
50	A	71	PRO	0	-0.043	-0.017	15.541	-0.376	-0.376	0.000	0.000	0.000	0.000
51	A	72	SER	0	-0.078	-0.039	17.164	0.389	0.389	0.000	0.000	0.000	0.000
52	A	73	PRO	0	-0.021	0.020	12.625	0.315	0.315	0.000	0.000	0.000	0.000
53	A	74	LEU	0	-0.015	-0.013	10.041	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	75	GLN	0	0.012	0.004	6.588	-0.857	-0.857	0.000	0.000	0.000	0.000
55	A	76	VAL	0	-0.029	-0.032	5.534	0.152	0.152	0.000	0.000	0.000	0.000
56	A	77	ALA	0	0.020	0.023	2.843	-3.990	-2.256	3.086	-1.229	-3.590	0.009
57	A	78	VAL	0	-0.037	-0.024	4.776	1.549	1.983	0.000	-0.041	-0.393	0.000
58	A	79	LYS	1	0.862	0.920	2.387	-0.241	0.825	5.823	-1.912	-4.977	0.026
59	A	80	THR	0	-0.067	-0.058	6.066	0.217	0.217	0.000	0.000	0.000	0.000
60	A	81	LEU	0	0.002	0.010	8.309	0.107	0.107	0.000	0.000	0.000	0.000
61	A	82	PRO	0	0.008	-0.002	10.745	0.341	0.341	0.000	0.000	0.000	0.000
62	A	83	GLU	-1	-0.847	-0.936	13.986	-11.775	-11.775	0.000	0.000	0.000	0.000
63	A	84	VAL	0	-0.054	-0.023	16.068	0.413	0.413	0.000	0.000	0.000	0.000
64	A	85	CYS	0	-0.037	-0.006	14.440	-0.277	-0.277	0.000	0.000	0.000	0.000
65	A	86	SER	0	0.005	-0.028	15.933	0.499	0.499	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.878	-0.951	16.878	-9.241	-9.241	0.000	0.000	0.000	0.000
67	A	88	GLN	0	-0.033	-0.006	16.277	0.086	0.086	0.000	0.000	0.000	0.000
68	A	89	ASP	-1	-0.732	-0.847	12.595	-11.829	-11.829	0.000	0.000	0.000	0.000
69	A	90	GLU	-1	-0.738	-0.840	12.954	-10.449	-10.449	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.065	-0.036	15.073	0.086	0.086	0.000	0.000	0.000	0.000
71	A	92	ASP	-1	-0.828	-0.915	11.833	-10.730	-10.730	0.000	0.000	0.000	0.000
72	A	93	PHE	0	0.024	0.017	7.861	-0.170	-0.170	0.000	0.000	0.000	0.000
73	A	94	LEU	0	0.016	0.003	10.979	0.058	0.058	0.000	0.000	0.000	0.000
74	A	95	MET	0	-0.021	-0.010	13.702	0.046	0.046	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.805	-0.885	5.916	-10.521	-10.521	0.000	0.000	0.000	0.000
76	A	97	ALA	0	0.026	0.011	9.612	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	98	LEU	0	-0.060	-0.023	10.682	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	99	ILE	0	-0.004	-0.004	10.642	0.026	0.026	0.000	0.000	0.000	0.000
79	A	100	ILE	0	0.027	0.019	5.415	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.041	-0.026	9.571	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.751	0.874	11.792	10.172	10.172	0.000	0.000	0.000	0.000
82	A	103	PHE	0	0.027	0.031	9.639	0.142	0.142	0.000	0.000	0.000	0.000
83	A	104	ASN	0	-0.036	-0.032	12.289	-0.422	-0.422	0.000	0.000	0.000	0.000
84	A	105	HIS	0	0.101	0.061	12.475	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	106	GLN	0	0.032	0.016	11.450	-0.180	-0.180	0.000	0.000	0.000	0.000
86	A	107	ASN	0	-0.060	-0.045	10.425	0.015	0.015	0.000	0.000	0.000	0.000
87	A	108	ILE	0	-0.006	0.004	8.280	-0.676	-0.676	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.011	0.004	3.056	-2.359	-0.328	0.467	-0.684	-1.814	0.008
89	A	110	ARG	1	0.830	0.911	5.450	13.789	13.789	0.000	0.000	0.000	0.000
90	A	111	CYS	0	-0.027	-0.009	6.039	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	112	ILE	0	-0.008	0.004	6.549	0.132	0.132	0.000	0.000	0.000	0.000
92	A	113	GLY	0	-0.028	-0.033	9.415	0.457	0.457	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.007	0.009	9.852	-0.136	-0.136	0.000	0.000	0.000	0.000
94	A	115	SER	0	-0.027	-0.028	12.155	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.047	0.018	12.917	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	117	GLN	0	-0.063	-0.026	16.249	0.138	0.138	0.000	0.000	0.000	0.000
97	A	118	SER	0	-0.044	-0.034	18.381	0.169	0.169	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.036	0.012	17.643	-0.118	-0.118	0.000	0.000	0.000	0.000
99	A	120	PRO	0	0.078	0.047	13.912	0.021	0.021	0.000	0.000	0.000	0.000
100	A	121	ARG	1	0.771	0.859	13.610	10.280	10.280	0.000	0.000	0.000	0.000
101	A	122	PHE	0	0.006	-0.015	10.589	-0.491	-0.491	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.001	0.001	6.921	0.461	0.461	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.040	-0.009	7.061	-0.369	-0.369	0.000	0.000	0.000	0.000
104	A	125	LEU	0	0.037	0.011	2.606	-1.448	0.006	2.379	-0.875	-2.958	0.008
105	A	126	GLU	-1	-0.738	-0.862	3.767	-19.140	-18.272	0.007	-0.312	-0.563	0.000
106	A	127	LEU	0	-0.009	0.014	1.773	-16.957	-17.865	11.920	-4.924	-6.088	-0.045
107	A	128	MET	0	-0.034	0.007	2.260	-8.146	-5.806	7.119	-2.803	-6.656	0.027
108	A	129	ALA	0	0.046	0.017	2.177	-11.251	-8.885	5.408	-3.177	-4.598	-0.025
109	A	130	GLY	0	-0.029	-0.026	2.781	-0.817	-1.531	0.949	1.353	-1.587	-0.007
110	A	131	GLY	0	-0.021	0.003	2.569	-7.654	-4.891	4.766	-3.014	-4.515	0.009
111	A	132	ASP	-1	-0.786	-0.884	2.362	-53.931	-52.042	3.160	0.535	-5.584	-0.018
112	A	133	LEU	0	0.020	0.013	3.971	-3.708	-3.320	0.006	0.001	-0.395	0.000
113	A	134	LYS	1	0.793	0.871	6.197	27.723	27.723	0.000	0.000	0.000	0.000
114	A	135	SER	0	-0.074	-0.050	2.300	-4.871	-2.988	3.153	-1.777	-3.259	-0.014
115	A	136	PHE	0	0.059	0.043	4.290	3.034	3.264	-0.001	-0.022	-0.206	0.000
116	A	137	LEU	0	-0.014	-0.005	5.765	2.704	2.704	0.000	0.000	0.000	0.000
117	A	138	ARG	1	0.835	0.900	5.197	45.136	45.136	0.000	0.000	0.000	0.000
118	A	139	GLU	-1	-0.877	-0.960	2.151	-110.761	-106.843	8.339	-5.768	-6.488	-0.088
119	A	140	THR	0	-0.040	-0.017	6.390	2.018	2.018	0.000	0.000	0.000	0.000
120	A	141	ARG	1	0.828	0.904	9.166	26.244	26.244	0.000	0.000	0.000	0.000
121	A	142	PRO	0	0.039	0.013	12.080	-0.254	-0.254	0.000	0.000	0.000	0.000
122	A	143	ARG	1	0.802	0.884	14.345	18.479	18.479	0.000	0.000	0.000	0.000
123	A	144	PRO	0	0.012	0.009	11.340	1.082	1.082	0.000	0.000	0.000	0.000
124	A	145	SER	0	0.056	0.007	14.562	0.112	0.112	0.000	0.000	0.000	0.000
125	A	146	GLN	0	0.017	0.033	11.320	1.935	1.935	0.000	0.000	0.000	0.000
126	A	147	PRO	0	0.027	0.021	11.713	0.739	0.739	0.000	0.000	0.000	0.000
127	A	148	SER	0	-0.054	-0.034	14.009	0.846	0.846	0.000	0.000	0.000	0.000
128	A	149	SER	0	-0.064	-0.043	15.893	0.640	0.640	0.000	0.000	0.000	0.000
129	A	150	LEU	0	-0.050	0.004	12.953	0.145	0.145	0.000	0.000	0.000	0.000
130	A	151	ALA	0	0.064	0.015	16.895	0.585	0.585	0.000	0.000	0.000	0.000
131	A	152	MET	0	0.000	0.009	18.652	-1.022	-1.022	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.042	0.012	20.306	-0.230	-0.230	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.803	-0.881	15.471	-18.478	-18.478	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.016	-0.011	14.624	-0.629	-0.629	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.010	0.005	16.812	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	157	HIS	0	0.036	0.038	16.547	0.120	0.120	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.017	0.009	11.970	-0.115	-0.115	0.000	0.000	0.000	0.000
138	A	159	ALA	0	-0.003	-0.004	13.865	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	160	ARG	1	0.872	0.920	15.938	14.803	14.803	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.753	-0.860	13.101	-16.336	-16.336	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.014	-0.010	9.170	0.361	0.361	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.041	0.031	12.666	0.513	0.513	0.000	0.000	0.000	0.000
143	A	164	CYS	0	-0.034	-0.009	16.011	0.859	0.859	0.000	0.000	0.000	0.000
144	A	165	GLY	0	-0.014	-0.007	12.956	0.495	0.495	0.000	0.000	0.000	0.000
145	A	166	CYS	0	-0.069	-0.043	12.830	0.128	0.128	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.046	-0.036	14.811	0.519	0.519	0.000	0.000	0.000	0.000
147	A	168	TYR	0	0.081	0.049	14.139	0.371	0.371	0.000	0.000	0.000	0.000
148	A	169	LEU	0	-0.058	-0.018	11.897	0.327	0.327	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.769	-0.883	16.550	-10.141	-10.141	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.903	-0.941	19.712	-10.031	-10.031	0.000	0.000	0.000	0.000
151	A	172	ASN	0	-0.129	-0.076	18.425	0.584	0.584	0.000	0.000	0.000	0.000
152	A	173	HIS	0	-0.044	-0.012	20.541	0.127	0.127	0.000	0.000	0.000	0.000
153	A	174	PHE	0	-0.032	-0.010	12.014	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	175	ILE	0	-0.013	-0.005	16.442	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	176	HIS	0	-0.052	-0.043	7.661	0.840	0.840	0.000	0.000	0.000	0.000
156	A	177	ARG	1	0.866	0.916	11.785	11.128	11.128	0.000	0.000	0.000	0.000
157	A	178	ASP	-1	-0.796	-0.851	7.440	-20.345	-20.345	0.000	0.000	0.000	0.000
158	A	179	ILE	0	0.006	0.011	8.633	-1.350	-1.350	0.000	0.000	0.000	0.000
159	A	180	ALA	0	0.041	0.012	8.114	0.709	0.709	0.000	0.000	0.000	0.000
160	A	181	ALA	0	-0.002	-0.009	7.352	-1.221	-1.221	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.763	0.857	3.953	19.798	20.052	0.000	-0.028	-0.225	0.000
162	A	183	ASN	0	-0.012	-0.027	2.613	-8.664	-6.552	0.759	-1.142	-1.728	-0.015
163	A	184	CYS	0	-0.045	-0.004	4.063	2.890	3.163	0.000	-0.005	-0.267	0.000
164	A	185	LEU	0	0.004	0.010	2.268	-8.005	-4.667	5.141	-1.335	-7.144	0.008
165	A	186	LEU	0	0.002	-0.002	6.000	3.367	3.367	0.000	0.000	0.000	0.000
166	A	187	THR	0	0.001	-0.021	5.412	-1.439	-1.439	0.000	0.000	0.000	0.000
167	A	188	CYS	0	-0.012	0.000	5.636	-0.629	-0.629	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.056	0.010	5.570	0.817	0.817	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.008	0.017	8.067	1.138	1.138	0.000	0.000	0.000	0.000
170	A	191	PRO	0	0.058	0.006	11.438	0.057	0.057	0.000	0.000	0.000	0.000
171	A	192	GLY	0	-0.005	0.001	14.131	0.136	0.136	0.000	0.000	0.000	0.000
172	A	193	ARG	1	0.742	0.870	9.868	22.374	22.374	0.000	0.000	0.000	0.000
173	A	194	VAL	0	0.006	0.020	10.809	0.846	0.846	0.000	0.000	0.000	0.000
174	A	195	ALA	0	-0.010	0.004	9.928	-1.728	-1.728	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.794	0.883	6.141	18.471	18.471	0.000	0.000	0.000	0.000
176	A	197	ILE	0	0.017	0.007	6.898	-1.998	-1.998	0.000	0.000	0.000	0.000
177	A	198	GLY	0	0.015	-0.014	3.631	1.407	1.869	0.009	-0.087	-0.384	0.000
178	A	199	ASP	-1	-0.828	-0.919	2.169	-23.941	-19.483	4.978	-3.328	-6.107	-0.043
179	A	200	PHE	0	0.050	0.006	4.053	0.198	0.461	0.004	-0.056	-0.212	0.000
180	A	201	GLY	0	0.002	0.011	5.837	1.097	1.097	0.000	0.000	0.000	0.000
181	A	202	MET	0	0.029	0.018	7.513	1.059	1.059	0.000	0.000	0.000	0.000
182	A	203	ALA	0	0.040	0.028	10.262	0.785	0.785	0.000	0.000	0.000	0.000
183	A	204	ARG	1	0.719	0.830	7.979	13.025	13.025	0.000	0.000	0.000	0.000
184	A	205	ASP	-1	-0.796	-0.884	10.693	-12.363	-12.363	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.047	-0.017	13.432	0.491	0.491	0.000	0.000	0.000	0.000
186	A	207	TYR	0	0.019	0.009	15.196	0.577	0.577	0.000	0.000	0.000	0.000
187	A	208	ARG	1	0.827	0.898	15.878	10.340	10.340	0.000	0.000	0.000	0.000
188	A	209	ALA	0	-0.052	-0.021	17.996	0.260	0.260	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.016	0.031	18.804	0.299	0.299	0.000	0.000	0.000	0.000
190	A	211	TYR	0	-0.007	-0.024	19.227	-0.209	-0.209	0.000	0.000	0.000	0.000
191	A	212	TYR	0	0.033	0.010	14.673	-0.171	-0.171	0.000	0.000	0.000	0.000
192	A	213	ARG	1	0.868	0.920	15.596	9.324	9.324	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.836	0.945	9.833	13.082	13.082	0.000	0.000	0.000	0.000
194	A	215	GLY	0	-0.006	-0.020	13.188	-0.635	-0.635	0.000	0.000	0.000	0.000
195	A	216	GLY	0	0.038	0.007	14.700	0.621	0.621	0.000	0.000	0.000	0.000
196	A	217	CYS	0	-0.009	-0.017	16.470	-0.426	-0.426	0.000	0.000	0.000	0.000
197	A	218	ALA	0	0.005	0.003	17.923	-0.225	-0.225	0.000	0.000	0.000	0.000
198	A	219	MET	0	-0.054	-0.002	11.851	-0.263	-0.263	0.000	0.000	0.000	0.000
199	A	220	LEU	0	0.024	0.033	12.606	-0.734	-0.734	0.000	0.000	0.000	0.000
200	A	221	PRO	0	0.023	0.019	10.929	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	222	VAL	0	0.026	-0.020	13.022	0.027	0.027	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.787	0.889	15.155	16.008	16.008	0.000	0.000	0.000	0.000
203	A	224	TRP	0	-0.040	-0.034	11.378	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	225	MET	0	-0.024	0.014	14.977	0.031	0.031	0.000	0.000	0.000	0.000
205	A	226	PRO	0	0.014	0.030	17.456	0.062	0.062	0.000	0.000	0.000	0.000
206	A	227	PRO	0	0.066	0.008	21.170	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	228	GLU	-1	-0.694	-0.816	22.706	-10.261	-10.261	0.000	0.000	0.000	0.000
208	A	229	ALA	0	-0.006	0.009	18.759	0.092	0.092	0.000	0.000	0.000	0.000
209	A	230	PHE	0	-0.057	-0.044	19.666	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	231	MET	0	-0.074	-0.019	21.234	0.065	0.065	0.000	0.000	0.000	0.000
211	A	232	GLU	-1	-0.894	-0.955	24.982	-8.481	-8.481	0.000	0.000	0.000	0.000
212	A	233	GLY	0	-0.021	0.009	21.703	0.152	0.152	0.000	0.000	0.000	0.000
213	A	234	ILE	0	-0.043	-0.023	21.869	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	235	PHE	0	0.017	-0.023	16.603	-0.451	-0.451	0.000	0.000	0.000	0.000
215	A	236	THR	0	0.016	0.001	20.439	0.319	0.319	0.000	0.000	0.000	0.000
216	A	237	SER	0	0.111	0.032	19.134	-0.376	-0.376	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.834	0.919	19.559	8.939	8.939	0.000	0.000	0.000	0.000
218	A	239	THR	0	-0.060	-0.021	18.322	0.021	0.021	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.739	-0.858	15.119	-13.486	-13.486	0.000	0.000	0.000	0.000
220	A	241	THR	0	-0.053	-0.031	16.021	-0.784	-0.784	0.000	0.000	0.000	0.000
221	A	242	TRP	0	0.011	0.021	17.844	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	243	SER	0	-0.065	-0.042	13.288	-0.288	-0.288	0.000	0.000	0.000	0.000
223	A	244	PHE	0	0.027	0.005	13.718	-0.852	-0.852	0.000	0.000	0.000	0.000
224	A	245	GLY	0	0.037	0.004	15.270	-0.361	-0.361	0.000	0.000	0.000	0.000
225	A	246	VAL	0	-0.070	-0.021	14.584	-0.190	-0.190	0.000	0.000	0.000	0.000
226	A	247	LEU	0	0.001	0.003	10.392	-0.864	-0.864	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.010	0.007	13.692	-0.850	-0.850	0.000	0.000	0.000	0.000
228	A	249	TRP	0	0.050	0.011	16.657	-0.622	-0.622	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.763	-0.855	10.843	-23.940	-23.940	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.021	-0.008	13.061	-1.713	-1.713	0.000	0.000	0.000	0.000
231	A	252	PHE	0	0.022	-0.015	15.050	-0.562	-0.562	0.000	0.000	0.000	0.000
232	A	253	SER	0	-0.051	-0.030	16.125	0.197	0.197	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.011	-0.005	12.605	-0.292	-0.292	0.000	0.000	0.000	0.000
234	A	255	GLY	0	0.064	0.038	11.004	-1.581	-1.581	0.000	0.000	0.000	0.000
235	A	256	TYR	0	-0.005	0.014	11.781	-1.498	-1.498	0.000	0.000	0.000	0.000
236	A	257	MET	0	-0.008	0.011	13.339	-0.219	-0.219	0.000	0.000	0.000	0.000
237	A	258	PRO	0	0.048	0.018	13.804	0.986	0.986	0.000	0.000	0.000	0.000
238	A	259	TYR	0	0.061	0.000	16.759	0.301	0.301	0.000	0.000	0.000	0.000
239	A	260	PRO	0	0.058	0.029	19.700	-0.140	-0.140	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.085	-0.047	20.971	0.971	0.971	0.000	0.000	0.000	0.000
241	A	262	LYS	1	0.897	0.966	21.603	11.825	11.825	0.000	0.000	0.000	0.000
242	A	263	SER	0	-0.019	-0.029	19.729	-0.815	-0.815	0.000	0.000	0.000	0.000
243	A	264	ASN	0	0.044	-0.013	14.866	-0.339	-0.339	0.000	0.000	0.000	0.000
244	A	265	GLN	0	-0.011	-0.005	19.259	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.721	-0.833	22.905	-11.819	-11.819	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.043	-0.014	19.518	0.156	0.156	0.000	0.000	0.000	0.000
247	A	268	LEU	0	0.026	0.032	21.920	0.182	0.182	0.000	0.000	0.000	0.000
248	A	269	GLU	-1	-0.825	-0.894	23.289	-9.673	-9.673	0.000	0.000	0.000	0.000
249	A	270	PHE	0	-0.040	-0.003	24.451	0.324	0.324	0.000	0.000	0.000	0.000
250	A	271	VAL	0	-0.007	-0.001	21.779	0.241	0.241	0.000	0.000	0.000	0.000
251	A	272	THR	0	-0.019	-0.037	25.226	0.325	0.325	0.000	0.000	0.000	0.000
252	A	273	SER	0	-0.070	-0.037	27.813	0.389	0.389	0.000	0.000	0.000	0.000
253	A	274	GLY	0	-0.016	-0.001	28.902	0.160	0.160	0.000	0.000	0.000	0.000
254	A	275	GLY	0	-0.001	0.008	27.784	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	276	ARG	1	0.763	0.863	24.179	10.173	10.173	0.000	0.000	0.000	0.000
256	A	277	MET	0	-0.018	0.019	17.979	-0.230	-0.230	0.000	0.000	0.000	0.000
257	A	278	ASP	-1	-0.840	-0.899	23.535	-11.598	-11.598	0.000	0.000	0.000	0.000
258	A	279	PRO	0	0.006	-0.008	23.807	-0.645	-0.645	0.000	0.000	0.000	0.000
259	A	280	PRO	0	-0.026	-0.003	19.798	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	281	LYS	1	0.882	0.934	20.345	15.341	15.341	0.000	0.000	0.000	0.000
261	A	282	ASN	0	-0.034	-0.042	20.744	-0.510	-0.510	0.000	0.000	0.000	0.000
262	A	283	CYS	0	0.008	0.027	21.933	-0.231	-0.231	0.000	0.000	0.000	0.000
263	A	284	PRO	0	0.044	0.023	22.728	0.613	0.613	0.000	0.000	0.000	0.000
264	A	285	GLY	0	0.031	0.014	25.868	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	286	PRO	0	-0.030	-0.030	28.055	0.035	0.035	0.000	0.000	0.000	0.000
266	A	287	VAL	0	0.107	0.049	21.735	0.103	0.103	0.000	0.000	0.000	0.000
267	A	288	TYR	0	-0.028	-0.036	23.573	0.023	0.023	0.000	0.000	0.000	0.000
268	A	289	ARG	1	0.938	0.976	25.162	9.868	9.868	0.000	0.000	0.000	0.000
269	A	290	ILE	0	0.006	0.020	21.651	0.223	0.223	0.000	0.000	0.000	0.000
270	A	291	MET	0	-0.017	0.004	20.118	0.054	0.054	0.000	0.000	0.000	0.000
271	A	292	THR	0	-0.001	-0.019	22.418	0.260	0.260	0.000	0.000	0.000	0.000
272	A	293	GLN	0	0.011	0.031	25.393	0.282	0.282	0.000	0.000	0.000	0.000
273	A	294	CYS	0	-0.034	-0.023	20.318	0.107	0.107	0.000	0.000	0.000	0.000
274	A	295	TRP	0	-0.019	-0.017	19.048	0.064	0.064	0.000	0.000	0.000	0.000
275	A	296	GLN	0	0.026	0.010	23.614	0.440	0.440	0.000	0.000	0.000	0.000
276	A	297	HIS	0	0.029	0.024	25.880	-0.382	-0.382	0.000	0.000	0.000	0.000
277	A	298	GLN	0	-0.004	0.001	26.959	-0.133	-0.133	0.000	0.000	0.000	0.000
278	A	299	PRO	0	0.000	0.004	25.279	-0.155	-0.155	0.000	0.000	0.000	0.000
279	A	300	GLU	-1	-0.844	-0.922	26.438	-8.545	-8.545	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.879	-0.952	29.280	-8.313	-8.313	0.000	0.000	0.000	0.000
281	A	302	ARG	1	0.656	0.811	22.496	10.155	10.155	0.000	0.000	0.000	0.000
282	A	303	PRO	0	0.016	0.023	22.833	0.237	0.237	0.000	0.000	0.000	0.000
283	A	304	ASN	0	0.005	-0.020	22.638	-0.056	-0.056	0.000	0.000	0.000	0.000
284	A	305	PHE	0	0.025	-0.011	15.983	-0.147	-0.147	0.000	0.000	0.000	0.000
285	A	306	ALA	0	0.033	0.026	20.709	-0.199	-0.199	0.000	0.000	0.000	0.000
286	A	307	ILE	0	-0.024	-0.005	23.516	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	308	ILE	0	-0.039	-0.023	19.261	-0.058	-0.058	0.000	0.000	0.000	0.000
288	A	309	LEU	0	0.003	-0.008	18.941	-0.216	-0.216	0.000	0.000	0.000	0.000
289	A	310	GLU	-1	-0.828	-0.886	22.383	-9.390	-9.390	0.000	0.000	0.000	0.000
290	A	311	ARG	1	0.781	0.867	24.996	9.737	9.737	0.000	0.000	0.000	0.000
291	A	312	ILE	0	0.011	0.007	18.633	-0.145	-0.145	0.000	0.000	0.000	0.000
292	A	313	GLU	-1	-0.832	-0.930	22.783	-12.389	-12.389	0.000	0.000	0.000	0.000
293	A	314	TYR	0	-0.077	-0.041	25.029	0.168	0.168	0.000	0.000	0.000	0.000
294	A	315	CYS	0	-0.061	-0.036	24.512	0.113	0.113	0.000	0.000	0.000	0.000
295	A	316	THR	0	-0.086	-0.061	23.547	-0.274	-0.274	0.000	0.000	0.000	0.000
296	A	317	GLN	0	-0.031	-0.020	26.213	0.269	0.269	0.000	0.000	0.000	0.000
297	A	318	ASP	-1	-0.844	-0.893	29.309	-9.873	-9.873	0.000	0.000	0.000	0.000
298	A	319	PRO	0	0.053	0.013	29.391	-0.384	-0.384	0.000	0.000	0.000	0.000
299	A	320	ASP	-1	-0.871	-0.926	29.764	-9.971	-9.971	0.000	0.000	0.000	0.000
300	A	321	VAL	0	-0.050	-0.016	25.346	-0.455	-0.455	0.000	0.000	0.000	0.000
301	A	322	ILE	0	-0.033	-0.014	24.983	-0.585	-0.585	0.000	0.000	0.000	0.000
302	A	323	ASN	0	-0.079	-0.046	25.038	-0.467	-0.467	0.000	0.000	0.000	0.000
303	A	324	THR	0	-0.068	-0.026	23.925	0.090	0.090	0.000	0.000	0.000	0.000
304	A	325	ALA	0	0.015	0.006	22.920	-0.584	-0.584	0.000	0.000	0.000	0.000
305	A	326	LEU	0	0.027	0.013	16.180	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	327	PRO	0	-0.058	-0.021	17.079	0.428	0.428	0.000	0.000	0.000	0.000
307	A	328	ILE	-1	-0.788	-0.858	17.352	-17.902	-17.902	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #308(A:1503:4LO)