FMO DATABASE

FMODB ID: 3JR1L

Calculation Name: 4DK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57ZH3

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3331401.524209
FMO2-HF: Nuclear repulsion	3228798.54371
FMO2-HF: Total energy	-102602.980499
FMO2-MP2: Total energy	-102902.296473

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
2.793	4.693	-0.017	-0.876	-1.007	0.005

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.014

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	10	SER	0	0.012	-0.033	3.840	0.332	2.102	-0.015	-0.868	-0.887	0.005
4	A	11	PRO	0	0.067	0.009	5.021	0.531	0.531	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.007	0.006	7.975	0.295	0.295	0.000	0.000	0.000	0.000
6	A	13	ILE	0	0.000	0.010	8.220	0.240	0.240	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.012	0.007	6.466	0.323	0.323	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.916	0.969	10.496	0.625	0.625	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.006	0.014	13.432	0.126	0.126	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.026	0.019	11.224	0.096	0.096	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.028	0.018	14.726	0.101	0.101	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.872	-0.955	16.522	-0.413	-0.413	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.022	-0.009	17.324	0.056	0.056	0.000	0.000	0.000	0.000
14	A	21	GLN	0	0.101	0.068	18.751	0.011	0.011	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.795	-0.907	20.539	-0.208	-0.208	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.021	0.000	22.659	0.035	0.035	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.034	-0.014	22.248	0.030	0.030	0.000	0.000	0.000	0.000
18	A	25	ASN	0	-0.004	-0.003	23.066	0.019	0.019	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.068	-0.042	26.275	0.031	0.031	0.000	0.000	0.000	0.000
20	A	27	VAL	0	-0.065	-0.024	28.394	0.018	0.018	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.056	-0.014	29.627	0.014	0.014	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.858	-0.944	30.528	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.977	0.986	30.420	0.137	0.137	0.000	0.000	0.000	0.000
24	A	31	ASN	0	-0.070	-0.034	30.925	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	32	TRP	0	0.017	0.013	22.466	0.017	0.017	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.865	0.922	23.426	0.210	0.210	0.000	0.000	0.000	0.000
27	A	34	GLN	0	-0.012	-0.009	27.724	0.005	0.005	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.038	-0.017	30.966	0.014	0.014	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.860	0.945	26.570	0.100	0.100	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.895	0.949	26.942	0.053	0.053	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.082	0.033	21.909	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.028	0.005	22.721	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.805	-0.886	24.950	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	41	TRP	0	-0.007	-0.007	20.621	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.018	-0.026	20.464	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.006	0.001	21.530	0.009	0.009	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.007	-0.002	22.981	0.004	0.004	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.023	0.008	16.854	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	46	THR	0	-0.036	-0.014	20.462	0.015	0.015	0.000	0.000	0.000	0.000
40	A	47	MET	0	-0.054	-0.044	22.263	0.015	0.015	0.000	0.000	0.000	0.000
41	A	48	GLU	-1	-0.770	-0.883	21.161	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.018	-0.012	19.279	0.000	0.000	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.041	-0.023	21.025	0.014	0.014	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.929	-0.953	24.551	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	52	LEU	0	0.002	0.011	19.047	0.006	0.006	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.069	-0.032	21.368	0.012	0.012	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.923	-0.956	24.005	0.007	0.007	0.000	0.000	0.000	0.000
48	A	55	SER	0	-0.015	-0.011	24.601	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.008	-0.023	20.175	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	57	PRO	0	-0.119	-0.049	26.249	0.005	0.005	0.000	0.000	0.000	0.000
51	A	58	TRP	0	0.016	-0.006	27.012	0.018	0.018	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.885	0.960	28.817	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.065	0.024	30.637	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	61	TRP	0	-0.021	-0.007	33.636	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.899	0.951	35.607	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	63	ASN	0	0.004	0.009	36.227	0.006	0.006	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.024	-0.026	33.582	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.929	0.950	29.352	0.021	0.021	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.053	-0.002	30.998	0.004	0.004	0.000	0.000	0.000	0.000
60	A	67	GLN	0	-0.009	-0.020	23.713	0.004	0.004	0.000	0.000	0.000	0.000
61	A	68	PRO	0	0.024	0.015	23.272	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.898	-0.941	25.597	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.048	0.021	19.950	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	GLN	0	-0.007	-0.018	22.180	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	72	ASN	0	0.032	0.015	23.785	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	73	VAL	0	0.055	0.035	18.757	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.881	0.947	18.861	0.296	0.296	0.000	0.000	0.000	0.000
68	A	75	ILE	0	0.000	0.004	19.683	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.758	-0.881	21.237	-0.140	-0.140	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.085	-0.048	15.069	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.058	-0.050	16.933	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.878	-0.925	18.678	-0.248	-0.248	0.000	0.000	0.000	0.000
73	A	80	ILE	0	-0.040	-0.030	15.578	0.004	0.004	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.012	0.011	13.175	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.049	-0.038	16.176	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.014	0.010	19.316	0.011	0.011	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.008	-0.025	13.805	0.037	0.037	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.044	-0.020	13.522	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	86	SER	0	-0.003	-0.015	16.460	0.018	0.018	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.020	0.006	18.737	0.022	0.022	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.036	-0.017	14.821	0.032	0.032	0.000	0.000	0.000	0.000
82	A	89	MET	0	-0.097	-0.030	16.780	0.003	0.003	0.000	0.000	0.000	0.000
83	A	90	GLN	0	-0.099	-0.051	19.735	0.023	0.023	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.020	0.011	17.936	0.036	0.036	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.024	0.002	17.858	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.842	0.918	15.140	-0.690	-0.690	0.000	0.000	0.000	0.000
87	A	113	HIS	0	-0.010	0.003	17.825	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	114	TRP	0	0.023	0.010	17.401	0.069	0.069	0.000	0.000	0.000	0.000
89	A	115	CYS	0	-0.028	-0.004	15.407	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	116	TYR	0	0.035	0.010	17.630	0.047	0.047	0.000	0.000	0.000	0.000
91	A	117	PHE	0	0.034	0.005	12.927	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.810	-0.893	17.730	0.265	0.265	0.000	0.000	0.000	0.000
93	A	119	GLN	0	0.018	0.015	15.271	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	120	PRO	0	0.010	0.007	17.686	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	121	ARG	1	0.916	0.954	20.766	-0.137	-0.137	0.000	0.000	0.000	0.000
96	A	122	ALA	0	0.037	0.038	24.576	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	LEU	0	-0.016	-0.016	25.914	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	124	PRO	0	-0.021	-0.017	28.844	0.011	0.011	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.028	0.026	30.819	0.005	0.005	0.000	0.000	0.000	0.000
100	A	126	ALA	0	0.023	-0.003	31.772	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	127	GLY	0	-0.022	-0.015	32.983	0.010	0.010	0.000	0.000	0.000	0.000
102	A	128	GLY	0	-0.014	0.000	34.434	0.005	0.005	0.000	0.000	0.000	0.000
103	A	129	ALA	0	0.002	0.004	31.503	0.005	0.005	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.880	-0.959	33.558	0.157	0.157	0.000	0.000	0.000	0.000
105	A	131	TYR	0	-0.044	-0.028	35.431	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.011	0.005	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.023	0.005	33.228	0.011	0.011	0.000	0.000	0.000	0.000
108	A	134	CYS	0	-0.055	-0.031	34.188	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.021	-0.019	34.177	0.009	0.009	0.000	0.000	0.000	0.000
110	A	136	GLU	-1	-0.828	-0.888	30.818	0.222	0.222	0.000	0.000	0.000	0.000
111	A	137	THR	0	-0.080	-0.056	30.647	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	138	PRO	0	-0.017	-0.036	30.368	0.009	0.009	0.000	0.000	0.000	0.000
113	A	139	GLY	0	0.019	0.007	26.426	0.007	0.007	0.000	0.000	0.000	0.000
114	A	140	SER	0	0.009	0.020	25.321	0.027	0.027	0.000	0.000	0.000	0.000
115	A	141	SER	0	-0.036	-0.022	24.777	0.013	0.013	0.000	0.000	0.000	0.000
116	A	142	LEU	0	-0.093	-0.024	21.410	0.014	0.014	0.000	0.000	0.000	0.000
117	A	143	SER	0	0.011	-0.003	17.479	0.025	0.025	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.006	-0.008	18.686	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	145	PRO	0	-0.049	-0.032	18.030	0.049	0.049	0.000	0.000	0.000	0.000
120	A	146	VAL	0	0.066	0.057	12.545	0.026	0.026	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.037	-0.045	14.418	-0.159	-0.159	0.000	0.000	0.000	0.000
122	A	148	ALA	0	0.041	-0.014	13.138	0.125	0.125	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.971	-0.974	11.488	0.737	0.737	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.939	-0.970	9.840	1.060	1.060	0.000	0.000	0.000	0.000
125	A	151	CYS	0	-0.061	0.004	9.242	0.316	0.316	0.000	0.000	0.000	0.000
126	A	152	ASP	-1	-0.831	-0.901	5.087	4.166	4.220	-0.001	-0.003	-0.050	0.000
127	A	153	LEU	0	-0.028	-0.052	4.571	-0.963	-0.887	-0.001	-0.005	-0.070	0.000
128	A	154	ALA	0	-0.022	0.005	6.960	-0.554	-0.554	0.000	0.000	0.000	0.000
129	A	155	ASP	-1	-0.862	-0.924	8.909	1.420	1.420	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.106	-0.067	8.502	-0.327	-0.327	0.000	0.000	0.000	0.000
131	A	157	MET	0	-0.040	0.001	9.836	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	158	PHE	0	0.001	-0.007	11.705	0.111	0.111	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.010	0.026	8.739	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	160	PRO	0	-0.003	-0.006	13.978	0.053	0.053	0.000	0.000	0.000	0.000
135	A	161	LEU	0	0.024	-0.008	14.396	0.043	0.043	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.016	0.000	17.518	0.003	0.003	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.869	-0.926	19.866	0.125	0.125	0.000	0.000	0.000	0.000
138	A	164	THR	0	0.061	0.015	20.691	0.003	0.003	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.027	-0.018	22.172	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	166	ASN	0	0.035	0.023	17.178	0.063	0.063	0.000	0.000	0.000	0.000
141	A	167	ALA	0	0.015	0.033	17.706	0.028	0.028	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.035	-0.034	19.026	0.003	0.003	0.000	0.000	0.000	0.000
143	A	169	ALA	0	0.015	0.024	18.366	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	170	SER	0	0.041	0.005	14.668	0.043	0.043	0.000	0.000	0.000	0.000
145	A	171	PHE	0	0.024	-0.001	15.660	0.010	0.010	0.000	0.000	0.000	0.000
146	A	172	GLN	0	-0.009	-0.009	17.959	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	173	ASN	0	-0.027	-0.021	14.780	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	174	ILE	0	0.019	0.018	13.427	0.020	0.020	0.000	0.000	0.000	0.000
149	A	175	ILE	0	0.022	0.019	15.598	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.800	0.903	17.305	-0.296	-0.296	0.000	0.000	0.000	0.000
151	A	177	LEU	0	0.019	0.011	11.623	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	178	ALA	0	0.002	0.004	15.717	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	179	SER	0	-0.042	-0.013	17.857	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	180	LEU	0	-0.048	-0.012	17.095	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	181	GLN	0	-0.045	-0.027	18.232	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.922	0.976	12.180	-0.351	-0.351	0.000	0.000	0.000	0.000
157	A	183	PHE	0	0.017	0.001	12.964	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	184	GLN	0	0.014	0.001	9.431	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	185	LEU	0	0.040	0.021	7.011	-0.287	-0.287	0.000	0.000	0.000	0.000
160	A	186	VAL	0	0.031	0.019	9.232	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	187	THR	0	0.014	0.010	9.927	0.004	0.004	0.000	0.000	0.000	0.000
162	A	188	SER	0	0.007	0.003	5.497	-0.446	-0.446	0.000	0.000	0.000	0.000
163	A	189	ALA	0	0.020	0.018	7.421	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	190	VAL	0	0.014	-0.008	9.364	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	191	ILE	0	-0.041	-0.020	8.059	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	192	ALA	0	0.016	0.013	6.614	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	193	ALA	0	0.012	0.003	8.404	0.120	0.120	0.000	0.000	0.000	0.000
168	A	194	ALA	0	-0.039	-0.018	12.025	0.053	0.053	0.000	0.000	0.000	0.000
169	A	195	ASP	-1	-0.911	-0.962	9.373	-1.061	-1.061	0.000	0.000	0.000	0.000
170	A	196	ASP	-1	-0.817	-0.906	11.590	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.073	-0.032	13.021	0.064	0.064	0.000	0.000	0.000	0.000
172	A	198	GLY	0	-0.023	-0.008	15.034	0.030	0.030	0.000	0.000	0.000	0.000
173	A	199	PHE	0	-0.101	-0.053	15.222	0.001	0.001	0.000	0.000	0.000	0.000
174	A	200	ASN	0	0.063	0.030	13.258	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.034	0.015	12.852	0.034	0.034	0.000	0.000	0.000	0.000
176	A	202	VAL	0	0.019	0.005	10.192	0.064	0.064	0.000	0.000	0.000	0.000
177	A	203	ALA	0	0.024	0.004	13.435	0.094	0.094	0.000	0.000	0.000	0.000
178	A	204	TYR	0	0.015	0.008	16.260	0.087	0.087	0.000	0.000	0.000	0.000
179	A	205	TYR	0	-0.015	-0.017	16.198	0.057	0.057	0.000	0.000	0.000	0.000
180	A	206	VAL	0	0.009	0.006	16.506	0.066	0.066	0.000	0.000	0.000	0.000
181	A	207	ALA	0	0.026	0.007	19.155	0.061	0.061	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.966	0.982	21.437	0.338	0.338	0.000	0.000	0.000	0.000
183	A	209	HIS	0	-0.026	-0.004	21.186	0.041	0.041	0.000	0.000	0.000	0.000
184	A	210	THR	0	0.005	-0.006	23.170	0.034	0.034	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.012	-0.006	25.433	0.033	0.033	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.053	-0.036	26.200	0.026	0.026	0.000	0.000	0.000	0.000
187	A	213	GLY	0	0.030	0.024	27.789	0.021	0.021	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.017	-0.001	29.325	0.022	0.022	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.931	0.965	30.640	0.216	0.216	0.000	0.000	0.000	0.000
190	A	216	GLN	0	-0.038	-0.014	31.222	0.006	0.006	0.000	0.000	0.000	0.000
191	A	217	MET	0	-0.018	0.011	31.941	0.014	0.014	0.000	0.000	0.000	0.000
192	A	218	LYS	1	0.841	0.896	36.403	0.137	0.137	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.007	0.003	39.467	0.005	0.005	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.044	0.028	34.277	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.896	0.942	37.849	0.153	0.153	0.000	0.000	0.000	0.000
196	A	222	ASP	-1	-0.797	-0.863	39.884	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	223	GLY	0	0.009	0.014	41.318	0.006	0.006	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.087	-0.057	41.893	0.003	0.003	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.043	-0.016	36.444	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.002	0.004	38.370	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	227	LYS	1	0.874	0.933	33.704	0.184	0.184	0.000	0.000	0.000	0.000
202	A	228	VAL	0	0.022	0.014	32.829	0.013	0.013	0.000	0.000	0.000	0.000
203	A	229	GLN	0	-0.013	0.000	34.674	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	LYS	1	0.869	0.918	36.455	0.153	0.153	0.000	0.000	0.000	0.000
205	A	231	GLY	0	0.014	-0.004	38.755	0.002	0.002	0.000	0.000	0.000	0.000
206	A	232	VAL	0	0.012	0.034	32.240	0.004	0.004	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.812	-0.913	30.700	-0.206	-0.206	0.000	0.000	0.000	0.000
208	A	234	ASP	-1	-0.811	-0.921	29.825	-0.216	-0.216	0.000	0.000	0.000	0.000
209	A	235	ASN	0	-0.020	-0.031	25.985	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	236	GLU	-1	-0.896	-0.936	26.443	-0.265	-0.265	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.023	-0.022	27.845	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	238	LEU	0	-0.025	-0.018	23.889	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	239	HIS	0	-0.006	0.012	22.238	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	240	GLY	0	0.032	0.008	23.457	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	241	CYS	0	-0.114	-0.049	24.051	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	242	ILE	0	-0.009	-0.024	18.537	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	243	SER	0	-0.018	0.008	19.292	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	244	PRO	0	-0.060	-0.027	20.302	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	245	PHE	0	-0.099	-0.020	15.966	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	246	SER	0	0.048	0.030	13.094	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.070	0.009	7.193	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.911	-0.945	7.989	-2.362	-2.362	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.864	-0.925	9.678	-0.913	-0.913	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.113	-0.063	11.883	0.104	0.104	0.000	0.000	0.000	0.000
225	A	251	THR	0	-0.039	-0.035	7.596	-0.180	-0.180	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.078	0.045	8.126	-0.465	-0.465	0.000	0.000	0.000	0.000
227	A	253	GLU	-1	-0.842	-0.903	8.315	-1.384	-1.384	0.000	0.000	0.000	0.000
228	A	254	GLY	0	-0.014	0.002	10.245	0.256	0.256	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.020	-0.021	13.582	0.024	0.024	0.000	0.000	0.000	0.000
230	A	256	TYR	0	0.027	0.019	12.284	0.119	0.119	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.971	0.981	14.387	0.748	0.748	0.000	0.000	0.000	0.000
232	A	258	THR	0	-0.034	-0.031	17.672	0.083	0.083	0.000	0.000	0.000	0.000
233	A	259	LYS	1	0.987	1.006	15.729	0.760	0.760	0.000	0.000	0.000	0.000
234	A	260	TRP	0	-0.012	-0.024	12.524	0.120	0.120	0.000	0.000	0.000	0.000
235	A	261	ASP	-1	-0.830	-0.933	18.523	-0.367	-0.367	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.842	-0.917	21.089	-0.425	-0.425	0.000	0.000	0.000	0.000
237	A	263	ILE	0	-0.025	-0.004	17.438	0.043	0.043	0.000	0.000	0.000	0.000
238	A	264	MET	0	-0.025	-0.012	21.784	0.030	0.030	0.000	0.000	0.000	0.000
239	A	265	HIS	0	0.011	0.011	24.103	0.039	0.039	0.000	0.000	0.000	0.000
240	A	266	ARG	1	0.892	0.943	23.148	0.455	0.455	0.000	0.000	0.000	0.000
241	A	267	VAL	0	0.004	0.008	24.288	0.030	0.030	0.000	0.000	0.000	0.000
242	A	268	TYR	0	-0.001	-0.024	27.073	0.025	0.025	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.856	-0.912	29.707	-0.245	-0.245	0.000	0.000	0.000	0.000
244	A	270	ALA	0	-0.048	-0.012	29.547	0.021	0.021	0.000	0.000	0.000	0.000
245	A	271	PHE	0	-0.064	-0.050	28.406	0.021	0.021	0.000	0.000	0.000	0.000
246	A	272	GLY	0	0.013	0.028	32.877	0.011	0.011	0.000	0.000	0.000	0.000
247	A	273	THR	0	-0.048	-0.024	32.748	0.008	0.008	0.000	0.000	0.000	0.000
248	A	274	PRO	0	0.041	0.025	34.774	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	275	LYS	1	0.958	0.962	34.629	0.197	0.197	0.000	0.000	0.000	0.000
250	A	276	GLU	-1	-0.934	-0.979	34.641	-0.181	-0.181	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.926	-0.961	35.300	-0.173	-0.173	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.702	0.867	30.373	0.245	0.245	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.006	0.004	27.997	0.007	0.007	0.000	0.000	0.000	0.000
254	A	280	ASN	0	0.019	0.005	25.438	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	281	ILE	0	0.047	0.008	19.314	0.007	0.007	0.000	0.000	0.000	0.000
256	A	282	GLY	0	-0.043	-0.029	22.606	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	283	HIS	0	-0.056	-0.018	24.064	0.034	0.034	0.000	0.000	0.000	0.000
258	A	284	TRP	0	0.009	0.014	22.227	0.024	0.024	0.000	0.000	0.000	0.000
259	A	285	LEU	0	-0.061	-0.026	17.636	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	286	LYS	1	0.876	0.956	20.036	0.394	0.394	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)