FMO DATABASE

FMODB ID: 6Y1VZ

Calculation Name: 1JKW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JKW

Chain ID: A

ChEMBL ID:

UniProt ID: P51946

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3963970.827548
FMO2-HF: Nuclear repulsion	3849944.856553
FMO2-HF: Total energy	-114025.970996
FMO2-MP2: Total energy	-114352.56095

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:11:TRP)

Summations of interaction energy for fragment #1(A:11:TRP)

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.
-43.537	-28.934	23.817	-11.055	-27.365	-0.014

Interaction energy analysis for fragmet #1(A:11:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.017

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	13	PHE	0	-0.051	-0.024	2.179	-1.074	1.171	4.126	-1.820	-4.550	0.005
4	A	14	SER	0	0.032	0.008	6.004	-0.903	-0.903	0.000	0.000	0.000	0.000
5	A	15	SER	0	-0.019	-0.003	9.561	-0.383	-0.383	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.838	-0.932	10.300	1.191	1.191	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.895	-0.951	11.768	0.922	0.922	0.000	0.000	0.000	0.000
8	A	18	GLN	0	0.014	0.008	6.720	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	19	LEU	0	0.009	-0.008	6.221	0.065	0.065	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.002	0.019	8.130	-0.242	-0.242	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.947	0.963	11.082	-1.038	-1.038	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.014	0.013	4.445	-0.188	-0.073	-0.001	-0.005	-0.110	0.000
13	A	23	ARG	1	0.941	0.971	7.825	-1.651	-1.651	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.044	-0.003	9.497	-0.179	-0.179	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.914	-0.973	10.449	0.507	0.507	0.000	0.000	0.000	0.000
16	A	26	ALA	0	-0.024	0.000	8.954	-0.142	-0.142	0.000	0.000	0.000	0.000
17	A	27	ASN	0	-0.029	-0.022	10.891	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.915	0.959	14.216	-0.447	-0.447	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.983	0.998	11.513	0.414	0.414	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.044	0.022	14.510	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.917	0.960	16.057	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.035	-0.021	18.462	0.001	0.001	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.880	0.943	15.326	0.422	0.422	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.004	-0.001	19.489	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	35	VAL	0	-0.030	-0.018	21.600	0.005	0.005	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.040	-0.004	22.386	0.004	0.004	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.051	-0.024	21.364	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	GLY	0	0.029	0.005	25.104	0.000	0.000	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.839	0.935	27.273	0.133	0.133	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.004	-0.002	24.310	0.007	0.007	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.066	0.039	27.232	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.016	-0.015	24.803	0.007	0.007	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.040	-0.015	24.667	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.845	-0.913	26.298	0.025	0.025	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.028	-0.024	25.620	0.007	0.007	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.052	-0.033	23.926	0.009	0.009	0.000	0.000	0.000	0.000
37	A	47	PHE	0	-0.040	-0.028	20.647	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.007	-0.030	18.343	0.018	0.018	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.918	-0.956	18.973	0.221	0.221	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.007	0.005	14.442	0.016	0.016	0.000	0.000	0.000	0.000
41	A	51	HIS	0	0.031	-0.003	15.431	0.044	0.044	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.788	-0.898	17.455	0.187	0.187	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.753	-0.866	13.124	0.101	0.101	0.000	0.000	0.000	0.000
44	A	54	MET	0	0.016	0.008	11.159	0.023	0.023	0.000	0.000	0.000	0.000
45	A	55	THR	0	0.006	0.012	14.565	0.035	0.035	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.011	0.006	16.919	0.001	0.001	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.001	0.001	12.182	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.867	0.955	14.297	-0.510	-0.510	0.000	0.000	0.000	0.000
49	A	59	TYR	0	0.015	0.013	16.096	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.022	-0.012	15.813	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.781	-0.866	12.402	0.881	0.881	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.897	0.940	15.553	-0.379	-0.379	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.955	0.975	19.211	-0.090	-0.090	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.001	-0.003	14.247	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.022	0.000	16.917	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.974	-0.973	19.818	0.111	0.111	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.030	0.002	20.541	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.014	-0.013	18.902	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.135	-0.074	21.625	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.001	-0.011	24.159	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.024	-0.003	23.481	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.988	0.993	25.803	0.018	0.018	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.067	-0.015	26.547	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	ALA	0	0.032	-0.002	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	75	MET	0	0.028	0.029	19.896	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.005	0.015	19.741	0.038	0.038	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.963	0.949	18.227	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.084	-0.027	15.211	0.065	0.065	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.083	0.055	14.039	0.057	0.057	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.008	-0.017	14.644	0.042	0.042	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.029	-0.001	13.178	0.082	0.082	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.025	0.000	10.063	0.279	0.279	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.026	0.017	10.057	0.223	0.223	0.000	0.000	0.000	0.000
74	A	84	CYS	0	-0.046	-0.029	11.683	0.036	0.036	0.000	0.000	0.000	0.000
75	A	85	MET	0	-0.031	-0.001	3.926	-0.100	0.207	0.003	-0.068	-0.242	0.000
76	A	86	TYR	0	-0.028	-0.041	6.877	1.092	1.092	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.061	0.016	6.921	0.032	0.032	0.000	0.000	0.000	0.000
78	A	88	LYS	1	0.784	0.895	6.706	-1.374	-1.374	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.896	0.948	2.029	-10.321	-10.643	14.030	-3.925	-9.783	0.024
80	A	90	PHE	0	0.033	0.029	3.314	-3.550	-2.503	0.062	-0.275	-0.834	-0.002
81	A	91	TYR	0	0.002	-0.021	5.373	-0.654	-0.569	-0.001	-0.002	-0.082	0.000
82	A	92	LEU	0	-0.079	-0.023	2.430	-0.545	0.046	0.971	-0.292	-1.270	-0.001
83	A	93	ASN	0	-0.059	-0.047	3.242	-3.525	-1.963	0.050	-0.658	-0.953	-0.005
84	A	94	ASN	0	0.019	0.000	6.181	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.002	0.004	8.691	0.184	0.184	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.026	-0.014	12.168	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	97	MET	0	0.001	0.017	14.129	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.868	-0.907	13.427	-0.495	-0.495	0.000	0.000	0.000	0.000
89	A	99	TYR	0	0.020	0.015	11.136	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	100	HIS	0	0.084	0.045	14.089	0.057	0.057	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.038	0.025	13.820	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.867	0.905	14.970	0.116	0.116	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.029	-0.003	16.419	0.017	0.017	0.000	0.000	0.000	0.000
94	A	104	ILE	0	0.043	0.058	10.395	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	105	MET	0	-0.029	0.004	13.130	0.021	0.021	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.044	-0.030	14.783	0.014	0.014	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.036	0.001	13.262	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	108	CYS	0	-0.070	-0.021	10.884	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.022	0.017	12.897	0.009	0.009	0.000	0.000	0.000	0.000
100	A	110	PHE	0	0.027	0.002	16.282	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.043	0.021	9.782	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.003	0.001	13.279	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	113	CYS	0	-0.098	-0.035	14.135	0.019	0.019	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.885	0.952	15.533	0.422	0.422	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.005	0.002	10.809	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.877	-0.944	13.674	-0.233	-0.233	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.986	-0.986	15.817	-0.420	-0.420	0.000	0.000	0.000	0.000
108	A	118	PHE	0	-0.035	-0.015	18.945	0.057	0.057	0.000	0.000	0.000	0.000
109	A	119	ASN	0	-0.010	-0.024	20.880	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.048	-0.005	21.932	0.031	0.031	0.000	0.000	0.000	0.000
111	A	121	SER	0	0.007	-0.012	23.158	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.067	0.017	22.710	0.022	0.022	0.000	0.000	0.000	0.000
113	A	123	PRO	0	0.086	0.031	24.176	0.018	0.018	0.000	0.000	0.000	0.000
114	A	124	GLN	0	0.005	0.012	26.654	0.002	0.002	0.000	0.000	0.000	0.000
115	A	125	PHE	0	0.000	-0.010	18.998	0.023	0.023	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.006	0.010	23.423	0.028	0.028	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.050	0.034	25.389	0.016	0.016	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.083	-0.036	25.790	0.034	0.034	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.072	-0.022	23.226	0.028	0.028	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.930	0.971	25.242	0.012	0.012	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.876	-0.932	26.573	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.037	0.019	30.992	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.070	0.030	31.719	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	134	LEU	0	0.051	0.018	31.364	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.012	0.022	29.580	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.050	-0.037	27.242	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.852	-0.941	26.433	-0.235	-0.235	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.984	1.008	25.534	0.182	0.182	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.021	-0.022	22.784	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.035	-0.019	21.809	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.938	-0.970	21.878	-0.293	-0.293	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.053	-0.039	20.014	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	143	ILE	0	-0.020	0.003	16.719	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.006	0.004	16.937	-0.085	-0.085	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.961	-0.977	17.682	-0.554	-0.554	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.063	-0.038	13.391	-0.068	-0.068	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.902	-0.951	12.640	-1.060	-1.060	0.000	0.000	0.000	0.000
138	A	148	LEU	0	0.007	0.011	11.592	-0.226	-0.226	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.043	0.039	10.421	-0.354	-0.354	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.009	-0.015	7.727	-0.401	-0.401	0.000	0.000	0.000	0.000
141	A	151	ILE	0	0.000	-0.016	6.865	-0.680	-0.680	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.004	-0.016	6.697	-1.035	-1.035	0.000	0.000	0.000	0.000
143	A	153	GLN	0	-0.034	-0.014	5.287	-1.232	-1.100	-0.001	-0.012	-0.118	0.000
144	A	154	LEU	0	-0.063	-0.005	2.381	-4.007	-1.505	1.154	-1.309	-2.347	-0.006
145	A	155	ASN	0	-0.072	-0.050	2.460	-8.701	-5.969	1.527	-1.197	-3.063	-0.017
146	A	156	PHE	0	0.019	0.021	4.132	0.791	0.971	-0.001	-0.015	-0.165	0.000
147	A	157	HIS	0	-0.041	-0.013	2.405	-6.342	-3.392	1.897	-1.409	-3.438	-0.012
148	A	158	LEU	0	0.049	0.010	4.337	1.101	1.276	-0.001	-0.022	-0.152	0.000
149	A	159	ILE	0	0.019	0.037	6.728	0.782	0.782	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.012	0.000	6.312	0.013	0.013	0.000	0.000	0.000	0.000
151	A	161	HIS	0	-0.015	-0.002	7.525	0.042	0.042	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.017	-0.003	9.290	0.346	0.346	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.026	-0.013	11.695	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	164	TYR	0	0.075	0.011	14.076	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.999	1.017	15.693	0.054	0.054	0.000	0.000	0.000	0.000
156	A	166	PRO	0	0.011	-0.002	15.040	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	167	PHE	0	0.001	0.009	18.188	0.009	0.009	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.747	-0.857	19.904	0.108	0.108	0.000	0.000	0.000	0.000
159	A	169	GLY	0	-0.024	0.001	21.374	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	170	PHE	0	0.023	0.002	18.802	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.019	-0.008	23.613	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	172	ILE	0	-0.041	-0.014	25.764	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	173	ASP	-1	-0.789	-0.883	26.031	0.137	0.137	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.028	-0.031	26.980	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.952	0.980	29.258	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	176	THR	0	-0.062	-0.014	31.291	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.961	1.007	30.297	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	178	TYR	0	-0.037	-0.031	30.862	0.007	0.007	0.000	0.000	0.000	0.000
169	A	179	PRO	0	0.043	0.010	35.151	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	ILE	0	0.034	0.037	37.188	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.062	-0.020	31.683	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.872	-0.949	33.804	0.073	0.073	0.000	0.000	0.000	0.000
173	A	183	ASN	0	-0.010	0.004	35.267	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	184	PRO	0	-0.031	-0.040	30.016	0.010	0.010	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.937	-0.954	29.881	0.088	0.088	0.000	0.000	0.000	0.000
176	A	186	ILE	0	0.002	0.008	30.598	0.008	0.008	0.000	0.000	0.000	0.000
177	A	187	LEU	0	0.021	0.009	27.562	0.012	0.012	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.855	0.886	24.199	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	189	LYS	1	0.951	0.988	25.423	-0.147	-0.147	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.048	-0.010	26.240	0.015	0.015	0.000	0.000	0.000	0.000
181	A	191	ALA	0	-0.013	-0.020	23.104	0.027	0.027	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.891	-0.943	21.580	0.261	0.261	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.904	-0.957	21.383	0.246	0.246	0.000	0.000	0.000	0.000
184	A	194	PHE	0	-0.095	-0.064	19.971	0.030	0.030	0.000	0.000	0.000	0.000
185	A	195	LEU	0	0.042	0.020	16.139	0.053	0.053	0.000	0.000	0.000	0.000
186	A	196	ASN	0	0.011	0.001	17.065	0.086	0.086	0.000	0.000	0.000	0.000
187	A	197	ARG	1	0.916	0.963	18.134	-0.335	-0.335	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.012	0.017	13.996	0.048	0.048	0.000	0.000	0.000	0.000
189	A	199	ALA	0	0.007	0.017	13.216	0.115	0.115	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.011	-0.003	13.568	0.064	0.064	0.000	0.000	0.000	0.000
191	A	201	THR	0	-0.074	-0.034	14.012	0.014	0.014	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.770	-0.909	9.484	1.543	1.543	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.005	-0.011	9.352	0.253	0.253	0.000	0.000	0.000	0.000
194	A	204	TYR	0	0.007	-0.008	8.075	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	205	LEU	0	-0.007	0.000	3.880	-0.105	0.197	0.002	-0.046	-0.258	0.000
196	A	206	LEU	0	-0.006	-0.010	5.999	0.173	0.173	0.000	0.000	0.000	0.000
197	A	207	TYR	0	-0.024	0.000	8.720	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	208	THR	0	0.015	0.010	9.023	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	209	PRO	0	0.112	0.037	9.305	0.014	0.014	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.045	0.007	11.956	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	211	GLN	0	0.030	0.029	13.301	0.065	0.065	0.000	0.000	0.000	0.000
202	A	212	ILE	0	0.014	0.015	10.832	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.023	-0.002	15.044	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	214	LEU	0	0.031	0.008	17.530	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.037	-0.050	17.911	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	216	ALA	0	0.003	0.000	19.143	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	217	ILE	0	0.037	0.028	20.850	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.008	0.005	23.419	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.030	-0.029	22.790	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.062	-0.038	24.927	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.044	0.005	26.669	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.029	0.028	28.293	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	223	ARG	1	0.881	0.946	26.078	-0.250	-0.250	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.038	-0.028	30.294	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.007	0.017	32.851	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	226	ILE	0	-0.008	0.004	32.301	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	THR	0	0.000	-0.016	32.051	0.018	0.018	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.034	-0.003	28.939	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.931	-0.977	31.449	0.188	0.188	0.000	0.000	0.000	0.000
220	A	230	SER	0	0.002	0.010	32.692	0.008	0.008	0.000	0.000	0.000	0.000
221	A	231	TYR	0	-0.055	-0.045	25.257	0.009	0.009	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.014	-0.025	24.107	0.003	0.003	0.000	0.000	0.000	0.000
223	A	233	SER	0	0.012	-0.003	27.085	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.912	-0.947	29.356	0.127	0.127	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.044	-0.033	27.483	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	236	LEU	0	-0.052	-0.039	22.033	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	237	MET	0	0.025	0.035	25.275	0.016	0.016	0.000	0.000	0.000	0.000
228	A	238	LEU	0	-0.053	-0.016	22.535	0.010	0.010	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.901	0.929	19.754	-0.221	-0.221	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.932	-0.943	15.258	0.118	0.118	0.000	0.000	0.000	0.000
231	A	241	ASN	0	-0.009	-0.014	13.257	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.943	0.939	13.744	-0.427	-0.427	0.000	0.000	0.000	0.000
233	A	243	THR	0	-0.043	-0.036	15.693	0.048	0.048	0.000	0.000	0.000	0.000
234	A	244	CYS	0	0.028	0.046	18.858	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.054	0.010	22.548	0.013	0.013	0.000	0.000	0.000	0.000
236	A	246	SER	0	0.055	0.040	22.928	0.017	0.017	0.000	0.000	0.000	0.000
237	A	247	GLN	0	0.103	0.045	18.559	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	248	LEU	0	0.041	0.037	18.451	0.051	0.051	0.000	0.000	0.000	0.000
239	A	249	LEU	0	0.009	0.006	20.098	0.019	0.019	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.868	-0.937	20.585	0.480	0.480	0.000	0.000	0.000	0.000
241	A	251	ILE	0	-0.022	0.013	15.189	0.032	0.032	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.029	0.005	17.908	0.021	0.021	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.905	0.961	20.069	-0.374	-0.374	0.000	0.000	0.000	0.000
244	A	254	SER	0	-0.015	-0.028	17.130	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.018	0.006	14.864	0.010	0.010	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.928	0.953	17.499	-0.431	-0.431	0.000	0.000	0.000	0.000
247	A	257	ASN	0	-0.012	-0.008	20.241	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	258	LEU	0	0.021	0.014	13.844	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.023	0.000	18.070	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	260	LYS	1	0.808	0.899	19.661	-0.427	-0.427	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.925	0.974	18.312	-0.736	-0.736	0.000	0.000	0.000	0.000
252	A	262	TYR	0	0.048	0.032	16.673	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.922	-0.961	19.956	0.351	0.351	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.071	-0.050	20.146	0.023	0.023	0.000	0.000	0.000	0.000
255	A	265	PRO	0	0.030	0.030	19.549	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	266	ARG	1	1.023	0.995	21.826	-0.202	-0.202	0.000	0.000	0.000	0.000
257	A	267	SER	0	-0.038	-0.043	25.499	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.891	-0.946	27.531	0.125	0.125	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.844	-0.913	23.126	0.239	0.239	0.000	0.000	0.000	0.000
260	A	270	VAL	0	-0.019	-0.007	22.003	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	271	ALA	0	-0.017	-0.008	24.121	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.007	0.018	26.501	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	273	LEU	0	0.010	-0.009	20.487	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	274	LYS	1	0.833	0.924	22.670	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	275	GLN	0	0.059	0.043	23.706	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.892	0.958	23.347	-0.129	-0.129	0.000	0.000	0.000	0.000
267	A	277	LEU	0	0.006	-0.002	17.837	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	278	ASP	-1	-0.905	-0.964	21.781	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.936	1.005	24.276	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	280	CYS	0	-0.075	-0.039	21.206	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	281	HIS	0	-0.042	-0.029	17.384	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.102	-0.078	22.476	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.027	0.007	25.999	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.875	-0.959	24.916	-0.161	-0.161	0.000	0.000	0.000	0.000
275	A	285	LEU	0	0.007	0.001	21.843	0.009	0.009	0.000	0.000	0.000	0.000
276	A	286	ALA	0	-0.037	-0.029	19.368	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	287	LEU	0	-0.022	0.005	21.243	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:TRP)