FMO DATABASE

FMODB ID: LN4K9

Calculation Name: 4DK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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	-3333052.320343
FMO2-HF: Nuclear repulsion	3230448.309723
FMO2-HF: Total energy	-102604.01062
FMO2-MP2: Total energy	-102903.398462

3D Structure

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.
2.739	4.18	-0.015	-0.547	-0.878	0.003

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 : 0.004 / q_NPA : -0.008

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	-0.032	3.840	-0.472	0.771	-0.013	-0.536	-0.694	0.003
4	A	11	PRO	0	0.073	0.011	4.913	0.669	0.669	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.001	0.010	7.838	0.278	0.278	0.000	0.000	0.000	0.000
6	A	13	ILE	0	-0.008	0.013	8.165	0.213	0.213	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.032	0.018	6.505	0.205	0.205	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.866	0.923	10.506	0.210	0.210	0.000	0.000	0.000	0.000
9	A	16	SER	0	-0.026	-0.016	13.269	0.055	0.055	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.019	0.015	11.257	0.043	0.043	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.037	0.027	14.728	0.038	0.038	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.825	-0.910	16.529	-0.118	-0.118	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.017	-0.007	17.159	0.012	0.012	0.000	0.000	0.000	0.000
14	A	21	GLN	0	0.109	0.076	18.720	0.014	0.014	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.774	-0.875	20.540	0.003	0.003	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.016	0.009	22.665	0.003	0.003	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.034	-0.014	22.069	0.004	0.004	0.000	0.000	0.000	0.000
18	A	25	ASN	0	-0.001	0.001	22.996	0.004	0.004	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.067	-0.048	26.239	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	VAL	0	-0.067	-0.032	28.396	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.051	-0.009	29.566	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.826	-0.928	30.529	0.034	0.034	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.965	0.978	30.425	0.005	0.005	0.000	0.000	0.000	0.000
24	A	31	ASN	0	-0.083	-0.042	30.935	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	32	TRP	0	0.030	0.027	22.386	0.011	0.011	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.821	0.886	23.312	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	34	GLN	0	0.003	-0.004	27.736	0.009	0.009	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.033	-0.004	30.971	0.004	0.004	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.827	0.927	26.551	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.856	0.915	26.951	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.078	0.032	21.864	0.003	0.003	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.037	0.010	22.729	0.015	0.015	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.785	-0.875	24.958	0.110	0.110	0.000	0.000	0.000	0.000
34	A	41	TRP	0	-0.001	-0.006	20.602	0.002	0.002	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.006	-0.018	20.407	0.009	0.009	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.010	0.002	21.532	0.015	0.015	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.001	0.000	22.969	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.019	0.008	16.958	0.006	0.006	0.000	0.000	0.000	0.000
39	A	46	THR	0	-0.036	-0.021	20.454	0.020	0.020	0.000	0.000	0.000	0.000
40	A	47	MET	0	-0.042	-0.038	22.255	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	GLU	-1	-0.829	-0.905	21.067	0.176	0.176	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.018	-0.011	19.280	0.008	0.008	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.031	-0.019	21.007	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.929	-0.955	24.533	0.138	0.138	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.001	0.014	19.014	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.047	-0.015	21.466	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.834	-0.890	23.982	0.136	0.136	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.011	-0.003	24.865	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	56	TYR	0	0.003	-0.024	20.793	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	57	PRO	0	-0.109	-0.041	26.647	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	58	TRP	0	0.016	-0.021	27.095	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.761	0.884	28.939	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.069	0.023	30.408	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	61	TRP	0	-0.026	-0.007	33.254	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.896	0.952	35.774	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	63	ASN	0	0.008	0.010	36.554	0.005	0.005	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.035	-0.022	33.657	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.937	0.945	29.725	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.081	-0.017	31.577	0.004	0.004	0.000	0.000	0.000	0.000
60	A	67	GLN	0	-0.002	-0.021	24.490	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	68	PRO	0	0.017	0.010	24.066	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.872	-0.925	26.515	0.115	0.115	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.029	0.009	20.948	0.009	0.009	0.000	0.000	0.000	0.000
64	A	71	GLN	0	0.007	-0.008	23.164	0.021	0.021	0.000	0.000	0.000	0.000
65	A	72	ASN	0	-0.024	-0.016	24.589	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	73	VAL	0	0.055	0.036	19.580	0.011	0.011	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.860	0.933	19.671	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	75	ILE	0	0.000	0.009	20.268	0.005	0.005	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.730	-0.868	21.478	0.198	0.198	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.063	-0.035	15.163	0.023	0.023	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.055	-0.047	16.990	0.011	0.011	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.874	-0.933	18.911	0.131	0.131	0.000	0.000	0.000	0.000
73	A	80	ILE	0	-0.018	-0.014	15.569	0.002	0.002	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.017	0.006	13.211	0.003	0.003	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.031	-0.028	16.164	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.025	0.018	19.307	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.049	-0.014	14.413	0.003	0.003	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.006	-0.003	13.473	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	86	SER	0	-0.015	-0.025	16.461	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.014	0.001	18.744	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.035	-0.017	14.833	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	89	MET	0	-0.080	-0.024	16.793	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	90	GLN	0	-0.092	-0.039	19.750	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.018	0.009	17.920	0.006	0.006	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.022	0.001	17.804	0.004	0.004	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.790	0.882	15.381	-0.429	-0.429	0.000	0.000	0.000	0.000
87	A	113	HIS	0	-0.028	-0.021	17.861	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	114	TRP	0	0.019	0.008	17.445	0.057	0.057	0.000	0.000	0.000	0.000
89	A	115	CYS	0	-0.032	-0.006	15.577	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	116	TYR	0	0.033	0.009	17.641	0.011	0.011	0.000	0.000	0.000	0.000
91	A	117	PHE	0	0.043	0.006	13.004	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.792	-0.869	17.728	0.285	0.285	0.000	0.000	0.000	0.000
93	A	119	GLN	0	0.014	0.009	15.279	0.036	0.036	0.000	0.000	0.000	0.000
94	A	120	PRO	0	0.012	0.001	17.372	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	121	ARG	1	0.915	0.962	20.437	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	122	ALA	0	0.035	0.033	24.267	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	LEU	0	-0.010	-0.013	25.597	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	124	PRO	0	-0.027	-0.019	28.498	0.004	0.004	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.028	0.023	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	126	ALA	0	0.016	-0.005	31.731	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	127	GLY	0	-0.016	-0.012	33.040	0.002	0.002	0.000	0.000	0.000	0.000
102	A	128	GLY	0	-0.016	-0.005	34.470	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	129	ALA	0	0.002	0.002	31.528	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.838	-0.924	33.586	0.087	0.087	0.000	0.000	0.000	0.000
105	A	131	TYR	0	-0.076	-0.052	35.506	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.007	0.004	32.689	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.035	-0.002	33.291	0.008	0.008	0.000	0.000	0.000	0.000
108	A	134	CYS	0	-0.048	-0.018	34.252	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.021	-0.024	34.214	0.007	0.007	0.000	0.000	0.000	0.000
110	A	136	GLU	-1	-0.819	-0.893	30.828	0.142	0.142	0.000	0.000	0.000	0.000
111	A	137	THR	0	-0.082	-0.050	30.428	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	PRO	0	-0.018	-0.033	30.313	0.008	0.008	0.000	0.000	0.000	0.000
113	A	139	GLY	0	0.020	0.006	26.426	0.004	0.004	0.000	0.000	0.000	0.000
114	A	140	SER	0	0.008	0.019	25.321	0.019	0.019	0.000	0.000	0.000	0.000
115	A	141	SER	0	-0.040	-0.021	25.143	0.001	0.001	0.000	0.000	0.000	0.000
116	A	142	LEU	0	-0.098	-0.028	21.409	0.015	0.015	0.000	0.000	0.000	0.000
117	A	143	SER	0	0.015	-0.001	17.364	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.012	-0.010	18.530	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	145	PRO	0	-0.038	-0.022	17.820	0.042	0.042	0.000	0.000	0.000	0.000
120	A	146	VAL	0	0.044	0.042	12.275	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.018	-0.015	14.224	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	148	ALA	0	0.048	-0.007	13.075	0.110	0.110	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.945	-0.975	11.519	0.581	0.581	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.889	-0.932	9.883	0.566	0.566	0.000	0.000	0.000	0.000
125	A	151	CYS	0	-0.105	-0.022	8.972	0.181	0.181	0.000	0.000	0.000	0.000
126	A	152	ASP	-1	-0.861	-0.931	4.650	2.817	2.930	-0.001	-0.006	-0.106	0.000
127	A	153	LEU	0	-0.004	-0.022	4.580	-0.760	-0.675	-0.001	-0.005	-0.078	0.000
128	A	154	ALA	0	-0.010	-0.003	6.946	-0.428	-0.428	0.000	0.000	0.000	0.000
129	A	155	ASP	-1	-0.822	-0.894	8.751	0.974	0.974	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.100	-0.066	8.489	-0.185	-0.185	0.000	0.000	0.000	0.000
131	A	157	MET	0	-0.027	0.009	9.753	-0.161	-0.161	0.000	0.000	0.000	0.000
132	A	158	PHE	0	-0.001	-0.009	11.487	0.018	0.018	0.000	0.000	0.000	0.000
133	A	159	PHE	0	-0.001	0.025	8.972	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	160	PRO	0	-0.010	-0.013	14.181	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	161	LEU	0	0.028	-0.001	15.021	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.013	0.008	18.051	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.831	-0.906	20.235	0.198	0.198	0.000	0.000	0.000	0.000
138	A	164	THR	0	0.045	0.012	20.975	0.025	0.025	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.062	-0.032	22.408	0.010	0.010	0.000	0.000	0.000	0.000
140	A	166	ASN	0	0.040	0.014	17.477	0.021	0.021	0.000	0.000	0.000	0.000
141	A	167	ALA	0	0.014	0.033	17.835	0.054	0.054	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.031	-0.030	19.148	0.016	0.016	0.000	0.000	0.000	0.000
143	A	169	ALA	0	0.012	0.023	18.467	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	SER	0	0.044	0.009	14.650	0.051	0.051	0.000	0.000	0.000	0.000
145	A	171	PHE	0	0.019	-0.006	15.643	0.045	0.045	0.000	0.000	0.000	0.000
146	A	172	GLN	0	0.000	-0.009	17.939	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	173	ASN	0	-0.037	-0.023	14.758	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	174	ILE	0	0.022	0.019	13.293	0.017	0.017	0.000	0.000	0.000	0.000
149	A	175	ILE	0	0.024	0.020	15.588	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.781	0.893	17.281	-0.390	-0.390	0.000	0.000	0.000	0.000
151	A	177	LEU	0	0.022	0.013	11.606	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	178	ALA	0	-0.005	0.002	15.720	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	179	SER	0	-0.047	-0.026	17.858	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	180	LEU	0	-0.049	-0.014	17.368	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	181	GLN	0	-0.053	-0.032	18.244	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.909	0.975	12.132	-0.527	-0.527	0.000	0.000	0.000	0.000
157	A	183	PHE	0	0.012	-0.005	12.972	0.072	0.072	0.000	0.000	0.000	0.000
158	A	184	GLN	0	0.036	0.014	9.495	0.009	0.009	0.000	0.000	0.000	0.000
159	A	185	LEU	0	0.050	0.028	7.187	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	186	VAL	0	0.031	0.017	9.227	0.132	0.132	0.000	0.000	0.000	0.000
161	A	187	THR	0	-0.025	-0.020	9.948	0.011	0.011	0.000	0.000	0.000	0.000
162	A	188	SER	0	0.000	-0.013	5.375	-0.116	-0.116	0.000	0.000	0.000	0.000
163	A	189	ALA	0	0.025	0.017	7.408	0.268	0.268	0.000	0.000	0.000	0.000
164	A	190	VAL	0	0.005	-0.009	9.343	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	191	ILE	0	-0.040	-0.019	8.873	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	192	ALA	0	0.013	0.011	7.339	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	193	ALA	0	0.010	0.004	9.357	-0.163	-0.163	0.000	0.000	0.000	0.000
168	A	194	ALA	0	-0.038	-0.019	12.837	-0.102	-0.102	0.000	0.000	0.000	0.000
169	A	195	ASP	-1	-0.892	-0.956	10.526	0.372	0.372	0.000	0.000	0.000	0.000
170	A	196	ASP	-1	-0.801	-0.898	12.568	0.327	0.327	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.081	-0.034	13.942	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	198	GLY	0	-0.024	-0.010	16.000	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	199	PHE	0	-0.083	-0.047	16.230	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	200	ASN	0	0.057	0.028	14.197	0.075	0.075	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.042	0.016	13.533	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	202	VAL	0	0.016	0.006	10.912	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	203	ALA	0	0.022	0.006	14.254	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	204	TYR	0	0.023	0.002	17.023	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	205	TYR	0	-0.020	-0.025	16.601	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	206	VAL	0	0.009	0.008	17.003	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	207	ALA	0	0.024	0.009	19.676	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.944	0.972	22.121	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	209	HIS	0	-0.045	-0.018	21.164	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	210	THR	0	0.001	-0.008	23.446	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.013	-0.004	25.857	0.001	0.001	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.048	-0.035	26.370	0.005	0.005	0.000	0.000	0.000	0.000
187	A	213	GLY	0	0.041	0.030	28.011	0.001	0.001	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.021	0.001	29.819	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.929	0.966	31.080	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	216	GLN	0	-0.014	-0.002	31.127	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	217	MET	0	0.017	0.034	32.314	0.000	0.000	0.000	0.000	0.000	0.000
192	A	218	LYS	1	0.828	0.891	36.621	0.017	0.017	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.019	0.002	39.792	0.002	0.002	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.035	0.025	34.562	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.822	0.901	37.721	0.003	0.003	0.000	0.000	0.000	0.000
196	A	222	ASP	-1	-0.792	-0.855	40.255	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	223	GLY	0	0.006	0.014	41.867	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.092	-0.061	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.128	-0.090	37.065	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.002	0.001	39.116	0.003	0.003	0.000	0.000	0.000	0.000
201	A	227	LYS	1	0.855	0.915	34.346	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	228	VAL	0	0.015	0.013	33.252	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	GLN	0	-0.017	-0.007	35.372	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	230	LYS	1	0.875	0.920	37.238	0.018	0.018	0.000	0.000	0.000	0.000
205	A	231	GLY	0	0.020	0.002	39.673	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	VAL	0	0.008	0.032	33.132	0.003	0.003	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.773	-0.882	31.555	0.032	0.032	0.000	0.000	0.000	0.000
208	A	234	ASP	-1	-0.817	-0.921	30.680	0.010	0.010	0.000	0.000	0.000	0.000
209	A	235	ASN	0	-0.021	-0.033	27.006	0.001	0.001	0.000	0.000	0.000	0.000
210	A	236	GLU	-1	-0.862	-0.914	27.402	0.025	0.025	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.029	-0.016	28.715	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	238	LEU	0	-0.017	-0.014	24.831	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	239	HIS	0	-0.036	-0.018	23.133	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	240	GLY	0	0.025	0.007	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	241	CYS	0	-0.118	-0.053	24.799	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	242	ILE	0	-0.009	-0.020	19.606	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.007	0.016	19.898	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	244	PRO	0	-0.080	-0.034	20.831	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	245	PHE	0	-0.066	-0.014	16.377	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	246	SER	0	0.033	0.005	13.414	0.035	0.035	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.072	0.012	8.363	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.914	-0.940	8.240	-0.869	-0.869	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.821	-0.873	9.750	-0.389	-0.389	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.083	-0.052	12.233	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	251	THR	0	-0.035	-0.037	7.820	0.011	0.011	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.066	0.043	8.079	-0.392	-0.392	0.000	0.000	0.000	0.000
227	A	253	GLU	-1	-0.832	-0.902	8.415	-1.285	-1.285	0.000	0.000	0.000	0.000
228	A	254	GLY	0	-0.011	0.006	10.354	0.172	0.172	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.027	-0.025	13.658	0.073	0.073	0.000	0.000	0.000	0.000
230	A	256	TYR	0	0.043	0.032	12.239	0.083	0.083	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.957	0.979	14.341	0.403	0.403	0.000	0.000	0.000	0.000
232	A	258	THR	0	-0.033	-0.035	17.657	0.050	0.050	0.000	0.000	0.000	0.000
233	A	259	LYS	1	0.901	0.960	15.499	0.338	0.338	0.000	0.000	0.000	0.000
234	A	260	TRP	0	-0.020	-0.032	12.604	0.045	0.045	0.000	0.000	0.000	0.000
235	A	261	ASP	-1	-0.777	-0.898	18.769	-0.113	-0.113	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.818	-0.878	21.122	-0.119	-0.119	0.000	0.000	0.000	0.000
237	A	263	ILE	0	-0.017	0.001	18.018	0.021	0.021	0.000	0.000	0.000	0.000
238	A	264	MET	0	-0.023	-0.007	22.176	0.011	0.011	0.000	0.000	0.000	0.000
239	A	265	HIS	0	-0.019	-0.008	24.527	0.012	0.012	0.000	0.000	0.000	0.000
240	A	266	ARG	1	0.839	0.893	23.361	0.122	0.122	0.000	0.000	0.000	0.000
241	A	267	VAL	0	0.001	0.005	24.954	0.011	0.011	0.000	0.000	0.000	0.000
242	A	268	TYR	0	0.010	-0.023	27.658	0.006	0.006	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.824	-0.878	30.137	-0.059	-0.059	0.000	0.000	0.000	0.000
244	A	270	ALA	0	-0.045	-0.011	30.114	0.005	0.005	0.000	0.000	0.000	0.000
245	A	271	PHE	0	-0.041	-0.042	29.348	0.007	0.007	0.000	0.000	0.000	0.000
246	A	272	GLY	0	0.011	0.031	33.554	0.003	0.003	0.000	0.000	0.000	0.000
247	A	273	THR	0	-0.047	-0.024	33.079	0.002	0.002	0.000	0.000	0.000	0.000
248	A	274	PRO	0	0.041	0.027	35.268	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	LYS	1	0.964	0.969	34.729	0.069	0.069	0.000	0.000	0.000	0.000
250	A	276	GLU	-1	-0.920	-0.973	34.847	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.867	-0.901	35.460	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.712	0.858	30.575	0.061	0.061	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.011	0.002	28.073	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	280	ASN	0	0.003	-0.010	25.083	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	281	ILE	0	0.034	-0.006	19.282	0.006	0.006	0.000	0.000	0.000	0.000
256	A	282	GLY	0	-0.045	-0.027	22.606	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	283	HIS	0	-0.059	-0.020	24.028	0.009	0.009	0.000	0.000	0.000	0.000
258	A	284	TRP	0	0.009	0.007	22.268	0.015	0.015	0.000	0.000	0.000	0.000
259	A	285	LEU	0	-0.064	-0.027	17.574	0.000	0.000	0.000	0.000	0.000	0.000
260	A	286	LYS	1	0.883	0.959	19.933	0.074	0.074	0.000	0.000	0.000	0.000

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