FMO DATABASE

FMODB ID: 769JK

Calculation Name: 1WXQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WXQ

Chain ID: A

ChEMBL ID:

UniProt ID: O58261

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	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5294114.721359
FMO2-HF: Nuclear repulsion	5157789.119059
FMO2-HF: Total energy	-136325.6023
FMO2-MP2: Total energy	-136727.502836

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:1:MET)

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

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.
-9.262	-2.924	9.173	-3.444	-12.066	-0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.020	0.019	3.409	-1.161	0.794	0.192	-0.222	-1.925	-0.002
4	A	4	GLY	0	0.023	0.015	5.524	-0.509	-0.512	-0.001	-0.010	0.013	0.000
5	A	5	VAL	0	-0.017	-0.011	9.160	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.032	0.012	12.095	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.029	-0.002	15.175	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.813	0.942	18.633	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.008	-0.015	21.955	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.063	-0.063	24.157	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.025	0.032	20.577	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.008	0.002	21.134	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.943	0.992	16.300	-0.242	-0.242	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.057	0.026	16.595	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.041	0.002	17.751	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.058	0.022	11.100	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.059	0.031	11.379	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.001	0.026	14.043	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.091	-0.050	16.110	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.026	-0.018	10.798	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.006	-0.050	11.456	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.094	-0.022	13.042	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	37	ALA	0	-0.034	-0.019	15.912	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	38	ASN	0	0.038	0.015	14.643	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.026	0.013	9.895	0.048	0.048	0.000	0.000	0.000	0.000
26	A	40	GLY	0	-0.010	-0.010	11.141	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.050	-0.021	8.108	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	42	THR	0	0.034	0.027	6.378	0.090	0.090	0.000	0.000	0.000	0.000
29	A	43	TYR	0	-0.001	-0.021	7.723	-0.179	-0.179	0.000	0.000	0.000	0.000
30	A	44	ALA	0	-0.015	-0.014	5.445	0.086	0.086	0.000	0.000	0.000	0.000
31	A	45	ILE	0	-0.006	0.000	7.553	0.009	0.009	0.000	0.000	0.000	0.000
32	A	46	THR	0	-0.008	-0.001	10.924	0.069	0.069	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.853	-0.925	12.980	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	48	HIS	0	0.034	0.017	15.290	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	49	PRO	0	0.014	-0.012	15.303	0.039	0.039	0.000	0.000	0.000	0.000
36	A	50	CYS	0	-0.144	-0.032	18.179	0.029	0.029	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.958	0.970	21.110	0.204	0.204	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.943	-0.983	22.790	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.032	-0.011	24.989	0.012	0.012	0.000	0.000	0.000	0.000
40	A	54	GLY	0	-0.002	0.019	23.285	0.005	0.005	0.000	0.000	0.000	0.000
41	A	55	CYS	0	0.012	-0.011	24.362	0.006	0.006	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.041	-0.030	24.755	0.000	0.000	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.035	0.028	19.814	0.007	0.007	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.034	-0.010	21.520	0.010	0.010	0.000	0.000	0.000	0.000
45	A	59	PRO	0	-0.028	-0.009	16.297	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	60	GLN	0	-0.006	-0.010	16.209	0.049	0.049	0.000	0.000	0.000	0.000
47	A	61	ASN	0	-0.005	0.018	11.141	0.061	0.061	0.000	0.000	0.000	0.000
48	A	62	TYR	0	-0.082	-0.047	11.194	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	63	GLU	-1	-0.806	-0.896	12.507	-0.272	-0.272	0.000	0.000	0.000	0.000
50	A	64	TYR	0	-0.042	-0.012	14.910	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.921	0.936	16.384	0.281	0.281	0.000	0.000	0.000	0.000
52	A	66	ASN	0	0.023	0.024	18.613	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.008	0.011	20.432	0.006	0.006	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.018	-0.002	15.513	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	69	ALA	0	-0.053	-0.033	12.472	0.002	0.002	0.000	0.000	0.000	0.000
56	A	70	LEU	0	0.007	0.010	11.117	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	71	ILE	0	-0.013	-0.012	6.916	0.031	0.031	0.000	0.000	0.000	0.000
58	A	72	PRO	0	0.014	0.009	7.104	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.011	-0.004	2.380	-1.289	-1.169	1.812	-0.285	-1.646	-0.003
60	A	74	LYS	1	0.938	0.983	4.223	-0.590	-0.292	-0.001	-0.032	-0.265	0.000
61	A	75	MET	0	-0.030	0.001	5.458	0.309	0.309	0.000	0.000	0.000	0.000
62	A	76	VAL	0	0.019	0.009	8.102	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.916	-0.962	11.009	0.217	0.217	0.000	0.000	0.000	0.000
64	A	78	VAL	0	-0.009	-0.011	12.103	0.002	0.002	0.000	0.000	0.000	0.000
65	A	79	ALA	0	-0.006	0.002	14.883	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	95	PHE	0	-0.011	-0.020	17.796	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	96	LEU	0	0.043	0.037	17.114	0.029	0.029	0.000	0.000	0.000	0.000
68	A	97	ASP	-1	-0.982	-1.008	15.135	0.407	0.407	0.000	0.000	0.000	0.000
69	A	98	ASP	-1	-0.887	-0.936	13.082	0.462	0.462	0.000	0.000	0.000	0.000
70	A	99	LEU	0	-0.011	-0.016	10.578	0.116	0.116	0.000	0.000	0.000	0.000
71	A	100	ARG	1	0.914	0.968	9.819	-0.433	-0.433	0.000	0.000	0.000	0.000
72	A	101	MET	0	0.028	0.010	6.725	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	102	ALA	0	-0.018	0.012	5.568	0.247	0.247	0.000	0.000	0.000	0.000
74	A	103	SER	0	-0.019	-0.017	2.628	-5.561	-2.848	1.874	-1.815	-2.771	-0.019
75	A	104	ALA	0	0.027	0.004	4.487	-0.034	0.143	-0.001	-0.032	-0.144	0.000
76	A	105	LEU	0	-0.008	-0.006	6.721	0.110	0.110	0.000	0.000	0.000	0.000
77	A	106	ILE	0	-0.002	0.014	8.209	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	107	HIS	0	0.026	0.000	11.322	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.024	-0.006	14.885	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	109	VAL	0	0.034	0.018	17.229	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.744	-0.812	20.821	0.056	0.056	0.000	0.000	0.000	0.000
82	A	111	ALA	0	0.050	0.022	23.382	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.127	-0.097	24.943	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.046	0.030	27.331	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	114	LYS	1	0.890	0.963	28.946	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	115	THR	0	-0.058	-0.092	27.086	0.002	0.002	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.848	-0.938	29.289	0.081	0.081	0.000	0.000	0.000	0.000
88	A	117	PRO	0	0.032	0.045	27.361	0.007	0.007	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.910	-0.960	26.647	0.107	0.107	0.000	0.000	0.000	0.000
90	A	119	GLY	0	-0.060	-0.024	27.296	0.002	0.002	0.000	0.000	0.000	0.000
91	A	120	GLN	0	-0.042	-0.019	28.027	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	121	PRO	0	-0.011	-0.017	31.559	0.000	0.000	0.000	0.000	0.000	0.000
93	A	122	THR	0	0.053	0.042	32.220	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	123	ASP	-1	-0.969	-0.978	34.490	0.037	0.037	0.000	0.000	0.000	0.000
95	A	124	TYR	0	-0.050	-0.060	31.134	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	125	HIS	0	-0.002	0.009	27.847	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.875	-0.946	28.395	0.073	0.073	0.000	0.000	0.000	0.000
98	A	127	PRO	0	0.014	0.002	23.794	0.007	0.007	0.000	0.000	0.000	0.000
99	A	128	VAL	0	0.022	0.005	23.874	0.017	0.017	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.920	-0.938	24.819	0.095	0.095	0.000	0.000	0.000	0.000
101	A	130	ASP	-1	-0.871	-0.957	22.725	0.128	0.128	0.000	0.000	0.000	0.000
102	A	131	ILE	0	-0.084	-0.040	18.932	0.023	0.023	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.783	-0.882	20.428	0.137	0.137	0.000	0.000	0.000	0.000
104	A	133	PHE	0	-0.059	-0.017	22.370	0.009	0.009	0.000	0.000	0.000	0.000
105	A	134	LEU	0	0.016	-0.012	15.691	0.013	0.013	0.000	0.000	0.000	0.000
106	A	135	GLU	-1	-0.760	-0.830	18.483	0.199	0.199	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.873	0.916	19.519	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.927	-0.948	20.504	0.185	0.185	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.046	-0.027	14.584	0.018	0.018	0.000	0.000	0.000	0.000
110	A	139	ASP	-1	-0.745	-0.849	17.961	0.210	0.210	0.000	0.000	0.000	0.000
111	A	140	TYR	0	-0.004	-0.024	19.774	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	141	TRP	0	-0.039	-0.004	13.067	0.004	0.004	0.000	0.000	0.000	0.000
113	A	142	ILE	0	0.009	0.001	15.074	0.001	0.001	0.000	0.000	0.000	0.000
114	A	143	TYR	0	0.030	0.012	18.717	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	144	GLY	0	-0.047	-0.032	22.276	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	145	ILE	0	-0.084	-0.041	17.794	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	146	LEU	0	-0.002	0.022	20.056	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	147	SER	0	0.032	0.009	23.074	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.943	0.973	24.893	-0.187	-0.187	0.000	0.000	0.000	0.000
120	A	149	GLY	0	-0.014	-0.002	26.556	0.006	0.006	0.000	0.000	0.000	0.000
121	A	150	TRP	0	0.021	0.005	23.986	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.879	-0.927	28.459	0.076	0.076	0.000	0.000	0.000	0.000
123	A	152	LYS	1	0.792	0.878	31.403	-0.097	-0.097	0.000	0.000	0.000	0.000
124	A	153	PHE	0	0.032	0.010	23.562	0.004	0.004	0.000	0.000	0.000	0.000
125	A	154	ALA	0	0.087	0.030	28.757	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.974	0.972	30.275	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	156	ARG	1	0.817	0.927	25.419	-0.127	-0.127	0.000	0.000	0.000	0.000
128	A	157	ILE	0	0.029	0.019	26.293	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.880	0.948	30.423	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	159	LEU	0	-0.053	-0.036	33.242	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	160	GLN	0	0.033	-0.009	30.571	0.001	0.001	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.870	0.945	31.882	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	162	ILE	0	0.018	0.024	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	163	LYS	1	0.964	0.990	23.704	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	164	LEU	0	0.026	0.031	24.092	0.012	0.012	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.787	-0.917	20.437	0.078	0.078	0.000	0.000	0.000	0.000
137	A	166	SER	0	-0.006	0.002	19.773	0.017	0.017	0.000	0.000	0.000	0.000
138	A	167	ALA	0	0.014	-0.004	20.094	0.020	0.020	0.000	0.000	0.000	0.000
139	A	168	ILE	0	-0.006	-0.004	18.723	0.018	0.018	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.030	0.018	16.133	0.025	0.025	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.979	-0.967	16.007	0.235	0.235	0.000	0.000	0.000	0.000
142	A	171	HIS	0	-0.069	-0.034	17.543	0.046	0.046	0.000	0.000	0.000	0.000
143	A	172	LEU	0	0.015	-0.001	15.281	0.017	0.017	0.000	0.000	0.000	0.000
144	A	173	SER	0	0.001	-0.019	13.286	0.049	0.049	0.000	0.000	0.000	0.000
145	A	174	GLY	0	-0.087	-0.039	11.898	0.100	0.100	0.000	0.000	0.000	0.000
146	A	175	ILE	0	-0.042	-0.039	11.055	0.084	0.084	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.011	0.013	8.029	0.091	0.091	0.000	0.000	0.000	0.000
148	A	177	VAL	0	-0.053	-0.014	8.914	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	178	ASN	0	-0.080	-0.028	9.814	0.010	0.010	0.000	0.000	0.000	0.000
150	A	179	GLU	-1	-0.895	-0.970	12.821	0.075	0.075	0.000	0.000	0.000	0.000
151	A	180	ASN	0	-0.017	-0.022	13.348	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.776	-0.885	11.136	0.056	0.056	0.000	0.000	0.000	0.000
153	A	182	VAL	0	-0.037	-0.012	14.392	0.005	0.005	0.000	0.000	0.000	0.000
154	A	183	TRP	0	-0.019	-0.015	17.602	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.912	-0.963	15.049	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.018	0.023	17.544	0.000	0.000	0.000	0.000	0.000	0.000
157	A	186	MET	0	-0.045	-0.032	19.228	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	HIS	0	-0.056	-0.004	21.942	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	188	LYN	0	-0.005	0.011	19.130	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.055	-0.020	22.126	0.000	0.000	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.061	-0.022	25.142	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.019	0.018	23.679	0.002	0.002	0.000	0.000	0.000	0.000
163	A	192	PRO	0	-0.037	-0.014	27.384	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	193	GLU	-1	-0.853	-0.932	27.777	0.046	0.046	0.000	0.000	0.000	0.000
165	A	194	ASP	-1	-0.807	-0.880	28.878	0.065	0.065	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.090	0.049	27.677	0.000	0.000	0.000	0.000	0.000	0.000
167	A	196	THR	0	-0.121	-0.079	29.552	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	197	LYS	1	0.825	0.905	32.401	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	198	TRP	0	-0.008	-0.008	23.020	0.000	0.000	0.000	0.000	0.000	0.000
170	A	199	SER	0	-0.025	-0.024	30.227	0.001	0.001	0.000	0.000	0.000	0.000
171	A	200	GLN	0	0.045	0.000	29.267	0.011	0.011	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.898	-0.941	28.186	0.087	0.087	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.818	-0.887	27.209	0.080	0.080	0.000	0.000	0.000	0.000
174	A	203	LEU	0	-0.014	-0.011	24.704	0.008	0.008	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.006	0.010	23.305	0.012	0.012	0.000	0.000	0.000	0.000
176	A	205	ALA	0	0.029	0.022	22.711	0.010	0.010	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.004	-0.015	18.833	0.007	0.007	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.038	-0.024	19.269	0.011	0.011	0.000	0.000	0.000	0.000
179	A	208	SER	0	-0.030	-0.050	17.919	0.017	0.017	0.000	0.000	0.000	0.000
180	A	209	GLU	-1	-0.865	-0.933	17.205	0.123	0.123	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.002	0.006	13.972	0.006	0.006	0.000	0.000	0.000	0.000
182	A	211	ARG	1	0.846	0.931	13.260	-0.202	-0.202	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.856	0.899	12.653	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	213	VAL	0	-0.022	0.005	10.889	0.017	0.017	0.000	0.000	0.000	0.000
185	A	214	ASN	0	-0.038	0.007	9.052	0.041	0.041	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.735	0.842	8.262	-0.619	-0.619	0.000	0.000	0.000	0.000
187	A	216	PRO	0	0.000	0.040	8.050	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	217	MET	0	0.022	-0.030	9.554	0.180	0.180	0.000	0.000	0.000	0.000
189	A	218	VAL	0	-0.035	-0.007	10.313	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	219	ILE	0	0.030	0.017	12.522	0.021	0.021	0.000	0.000	0.000	0.000
191	A	220	ALA	0	-0.006	0.003	14.555	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	221	ALA	0	0.015	0.009	16.337	0.003	0.003	0.000	0.000	0.000	0.000
193	A	222	ASN	0	0.020	-0.030	19.027	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	223	LYS	1	0.813	0.913	20.672	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.052	0.029	22.604	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	225	ASP	-1	-0.869	-0.929	24.402	0.012	0.012	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.060	-0.020	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	227	ALA	0	-0.003	-0.003	27.051	0.003	0.003	0.000	0.000	0.000	0.000
199	A	228	SER	0	0.044	0.035	29.012	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	229	ASP	-1	-0.811	-0.917	28.442	0.006	0.006	0.000	0.000	0.000	0.000
201	A	230	GLU	-1	-1.018	-1.003	28.878	0.023	0.023	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.029	0.003	28.536	0.000	0.000	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.011	0.014	23.477	0.006	0.006	0.000	0.000	0.000	0.000
204	A	233	LYS	1	0.915	0.957	25.157	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	234	ARG	1	0.940	0.970	26.930	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	235	LEU	0	0.074	0.049	21.919	0.001	0.001	0.000	0.000	0.000	0.000
207	A	236	VAL	0	-0.018	-0.009	21.417	0.006	0.006	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.894	0.942	23.118	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.913	-0.957	25.421	0.071	0.071	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.712	-0.878	20.530	0.125	0.125	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.948	-0.968	19.343	0.061	0.061	0.000	0.000	0.000	0.000
212	A	241	LYS	1	0.828	0.914	21.491	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	242	ARG	1	0.758	0.859	21.119	-0.135	-0.135	0.000	0.000	0.000	0.000
214	A	243	GLY	0	-0.015	0.012	18.806	0.010	0.010	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.082	-0.071	15.331	0.042	0.042	0.000	0.000	0.000	0.000
216	A	245	ILE	0	0.007	0.008	12.953	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.015	-0.006	15.798	0.027	0.027	0.000	0.000	0.000	0.000
218	A	247	ILE	0	-0.012	-0.005	13.957	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	248	PRO	0	-0.013	0.004	17.713	0.012	0.012	0.000	0.000	0.000	0.000
220	A	249	THR	0	0.031	-0.002	16.751	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	250	SER	0	-0.005	0.012	19.301	0.009	0.009	0.000	0.000	0.000	0.000
222	A	251	ALA	0	0.003	-0.003	18.335	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	252	ALA	0	-0.013	-0.020	19.336	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	253	ALA	0	0.094	-0.001	22.098	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.862	-0.935	15.730	-0.127	-0.127	0.000	0.000	0.000	0.000
226	A	255	LEU	0	0.013	0.010	19.088	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	256	THR	0	-0.092	-0.037	20.242	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	257	LEU	0	0.007	-0.007	21.834	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	258	ARG	1	0.984	1.039	12.999	0.175	0.175	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.846	0.920	20.219	0.012	0.012	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.048	-0.021	22.818	0.012	0.012	0.000	0.000	0.000	0.000
232	A	261	ALA	0	0.047	0.019	22.567	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	262	LYS	1	0.946	0.955	24.630	0.054	0.054	0.000	0.000	0.000	0.000
234	A	263	ALA	0	-0.059	-0.018	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	264	GLY	0	0.024	0.008	27.779	0.004	0.004	0.000	0.000	0.000	0.000
236	A	265	PHE	0	-0.039	-0.008	24.006	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	266	ILE	0	-0.009	0.004	20.027	0.004	0.004	0.000	0.000	0.000	0.000
238	A	267	GLU	-1	-0.910	-0.966	18.385	-0.217	-0.217	0.000	0.000	0.000	0.000
239	A	268	TYR	0	-0.018	-0.013	15.871	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.037	-0.010	15.356	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	270	PRO	0	-0.007	0.027	18.892	0.019	0.019	0.000	0.000	0.000	0.000
242	A	288	ALA	0	0.053	0.005	33.147	0.001	0.001	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.009	0.000	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	290	MET	0	0.016	0.004	28.311	0.005	0.005	0.000	0.000	0.000	0.000
245	A	291	VAL	0	0.035	0.013	29.492	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	292	ILE	0	0.002	0.013	30.264	0.000	0.000	0.000	0.000	0.000	0.000
247	A	293	LYN	0	-0.014	0.025	24.761	0.003	0.003	0.000	0.000	0.000	0.000
248	A	294	GLU	-1	-0.910	-0.940	26.797	-0.055	-0.055	0.000	0.000	0.000	0.000
249	A	295	LYS	1	1.029	1.011	28.385	0.018	0.018	0.000	0.000	0.000	0.000
250	A	296	VAL	0	-0.119	-0.070	28.970	0.000	0.000	0.000	0.000	0.000	0.000
251	A	297	LEU	0	-0.053	-0.047	22.580	0.006	0.006	0.000	0.000	0.000	0.000
252	A	298	ASP	-1	-0.891	-0.927	25.143	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	299	ARG	1	0.680	0.842	26.731	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	300	PHE	0	-0.028	-0.043	22.142	0.004	0.004	0.000	0.000	0.000	0.000
255	A	301	GLY	0	0.032	0.035	22.404	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	302	SER	0	0.003	-0.004	18.704	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	303	THR	0	0.048	0.000	17.957	0.008	0.008	0.000	0.000	0.000	0.000
258	A	304	GLY	0	0.033	0.032	17.049	0.018	0.018	0.000	0.000	0.000	0.000
259	A	305	VAL	0	0.013	-0.006	12.822	0.012	0.012	0.000	0.000	0.000	0.000
260	A	306	GLN	0	-0.007	-0.006	9.918	0.034	0.034	0.000	0.000	0.000	0.000
261	A	307	GLU	-1	-0.931	-0.966	11.170	-0.075	-0.075	0.000	0.000	0.000	0.000
262	A	308	VAL	0	0.031	0.012	10.359	0.007	0.007	0.000	0.000	0.000	0.000
263	A	309	ILE	0	0.023	0.008	5.983	0.100	0.100	0.000	0.000	0.000	0.000
264	A	310	ASN	0	0.016	0.001	6.663	-0.132	-0.132	0.000	0.000	0.000	0.000
265	A	311	ARG	1	0.870	0.943	8.591	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	312	VAL	0	0.031	0.022	4.963	0.054	0.054	0.000	0.000	0.000	0.000
267	A	313	VAL	0	0.013	0.008	2.784	-0.372	0.318	0.138	-0.135	-0.693	0.000
268	A	314	PHE	0	0.004	-0.015	5.078	-0.228	-0.158	-0.001	-0.001	-0.067	0.000
269	A	315	ASP	-1	-0.942	-0.961	8.149	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	316	LEU	0	0.049	0.018	8.049	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	317	LEU	0	-0.030	-0.007	2.871	0.027	-0.574	2.898	-0.422	-1.876	-0.001
272	A	318	LYS	1	0.889	0.957	6.401	-0.258	-0.258	0.000	0.000	0.000	0.000
273	A	319	LEU	0	-0.004	-0.006	2.381	-1.316	-0.689	1.434	-0.329	-1.732	-0.002
274	A	320	ILE	0	-0.070	-0.042	6.645	0.182	0.182	0.000	0.000	0.000	0.000
275	A	321	PRO	0	0.024	0.025	8.863	-0.134	-0.134	0.000	0.000	0.000	0.000
276	A	322	VAL	0	0.003	0.004	9.987	0.126	0.126	0.000	0.000	0.000	0.000
277	A	323	TYR	0	0.033	0.014	12.442	-0.080	-0.080	0.000	0.000	0.000	0.000
278	A	324	PRO	0	-0.043	0.000	14.455	0.054	0.054	0.000	0.000	0.000	0.000
279	A	325	VAL	0	0.000	-0.006	17.488	0.002	0.002	0.000	0.000	0.000	0.000
280	A	326	HIS	0	-0.013	-0.011	20.958	0.003	0.003	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.817	-0.883	24.005	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	328	GLU	-1	-0.805	-0.920	24.888	-0.166	-0.166	0.000	0.000	0.000	0.000
283	A	329	ASN	0	-0.074	-0.038	25.858	0.010	0.010	0.000	0.000	0.000	0.000
284	A	330	LYS	1	0.787	0.869	28.306	0.136	0.136	0.000	0.000	0.000	0.000
285	A	331	LEU	0	-0.042	-0.015	22.253	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	332	THR	0	-0.032	-0.043	24.916	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	333	ASP	-1	-0.802	-0.886	24.543	-0.159	-0.159	0.000	0.000	0.000	0.000
288	A	334	GLN	0	-0.025	-0.026	22.414	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	335	PHE	0	-0.037	-0.038	21.442	0.014	0.014	0.000	0.000	0.000	0.000
290	A	336	GLY	0	0.036	0.034	25.533	0.007	0.007	0.000	0.000	0.000	0.000
291	A	337	ASN	0	-0.050	-0.019	22.428	0.008	0.008	0.000	0.000	0.000	0.000
292	A	338	VAL	0	0.026	0.011	22.587	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	339	LEU	0	-0.024	-0.021	18.175	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	340	PRO	0	0.017	0.027	17.845	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	341	HIS	0	0.061	-0.012	13.381	-0.066	-0.066	0.000	0.000	0.000	0.000
296	A	342	VAL	0	-0.017	0.009	9.620	0.033	0.033	0.000	0.000	0.000	0.000
297	A	343	PHE	0	0.005	-0.016	8.463	-0.121	-0.121	0.000	0.000	0.000	0.000
298	A	344	LEU	0	0.021	0.017	2.518	-0.314	-0.022	0.829	-0.161	-0.960	0.000
299	A	345	MET	0	-0.029	-0.009	6.277	-0.277	-0.277	0.000	0.000	0.000	0.000
300	A	346	LYS	1	0.983	1.001	6.943	0.323	0.323	0.000	0.000	0.000	0.000
301	A	347	LYS	1	0.903	0.966	7.995	0.438	0.438	0.000	0.000	0.000	0.000
302	A	348	GLY	0	0.071	0.033	11.343	0.021	0.021	0.000	0.000	0.000	0.000
303	A	349	SER	0	-0.058	-0.025	10.597	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	350	THR	0	0.056	0.031	13.190	0.032	0.032	0.000	0.000	0.000	0.000
305	A	351	PRO	0	-0.026	-0.039	15.108	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	352	ARG	1	0.892	0.960	16.615	0.134	0.134	0.000	0.000	0.000	0.000
307	A	353	ASP	-1	-0.799	-0.904	12.051	-0.324	-0.324	0.000	0.000	0.000	0.000
308	A	354	LEU	0	-0.060	-0.040	12.420	-0.055	-0.055	0.000	0.000	0.000	0.000
309	A	355	ALA	0	-0.001	-0.004	13.486	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	356	PHE	0	-0.001	-0.011	12.629	0.031	0.031	0.000	0.000	0.000	0.000
311	A	357	LYS	1	0.871	0.958	5.749	1.470	1.470	0.000	0.000	0.000	0.000
312	A	358	VAL	0	-0.063	-0.001	10.843	0.004	0.004	0.000	0.000	0.000	0.000
313	A	359	HIS	0	0.044	-0.001	13.803	0.026	0.026	0.000	0.000	0.000	0.000
314	A	360	THR	0	0.032	0.016	15.473	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	361	ASP	-1	-0.883	-0.948	16.643	-0.078	-0.078	0.000	0.000	0.000	0.000
316	A	362	LEU	0	-0.032	0.006	17.462	0.003	0.003	0.000	0.000	0.000	0.000
317	A	363	GLY	0	0.049	0.012	17.219	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	364	LYS	1	0.887	0.939	18.139	0.073	0.073	0.000	0.000	0.000	0.000
319	A	365	GLY	0	-0.035	-0.030	20.961	0.007	0.007	0.000	0.000	0.000	0.000
320	A	366	PHE	0	0.017	0.030	20.501	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	367	LEU	0	-0.056	-0.022	22.700	0.015	0.015	0.000	0.000	0.000	0.000
322	A	368	TYR	0	-0.034	-0.043	24.052	0.005	0.005	0.000	0.000	0.000	0.000
323	A	369	ALA	0	0.046	0.028	21.116	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	370	ILE	0	-0.006	-0.010	23.173	0.015	0.015	0.000	0.000	0.000	0.000
325	A	371	ASN	0	0.134	0.083	21.902	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	372	ALA	0	-0.022	-0.026	21.800	0.020	0.020	0.000	0.000	0.000	0.000
327	A	373	ARG	1	0.933	0.967	18.034	0.281	0.281	0.000	0.000	0.000	0.000
328	A	374	THR	0	-0.043	-0.027	24.304	0.017	0.017	0.000	0.000	0.000	0.000
329	A	375	LYS	1	0.917	0.956	26.220	0.138	0.138	0.000	0.000	0.000	0.000
330	A	376	ARG	1	0.951	0.984	27.334	0.117	0.117	0.000	0.000	0.000	0.000
331	A	377	ARG	1	0.907	0.957	26.655	0.104	0.104	0.000	0.000	0.000	0.000
332	A	378	VAL	0	-0.003	0.015	21.840	0.009	0.009	0.000	0.000	0.000	0.000
333	A	379	GLY	0	-0.039	-0.012	24.367	0.011	0.011	0.000	0.000	0.000	0.000
334	A	380	GLU	-1	-0.804	-0.934	21.266	-0.173	-0.173	0.000	0.000	0.000	0.000
335	A	381	ASP	-1	-0.899	-0.940	21.030	-0.138	-0.138	0.000	0.000	0.000	0.000
336	A	382	TYR	0	-0.159	-0.098	19.091	0.009	0.009	0.000	0.000	0.000	0.000
337	A	383	GLU	-1	-0.864	-0.942	16.706	-0.211	-0.211	0.000	0.000	0.000	0.000
338	A	384	LEU	0	-0.092	-0.040	12.866	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	385	GLN	0	0.012	0.002	14.895	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	386	PHE	0	-0.026	-0.030	10.192	-0.047	-0.047	0.000	0.000	0.000	0.000
341	A	387	ASN	0	-0.017	-0.012	13.124	0.008	0.008	0.000	0.000	0.000	0.000
342	A	388	ASP	-1	-0.777	-0.847	14.775	-0.251	-0.251	0.000	0.000	0.000	0.000
343	A	389	ILE	0	-0.028	-0.019	16.271	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	390	VAL	0	-0.029	-0.022	18.030	0.034	0.034	0.000	0.000	0.000	0.000
345	A	391	LYS	1	0.943	1.008	19.882	0.146	0.146	0.000	0.000	0.000	0.000
346	A	392	ILE	0	0.032	0.005	17.003	0.011	0.011	0.000	0.000	0.000	0.000
347	A	393	VAL	0	-0.055	-0.017	21.607	0.012	0.012	0.000	0.000	0.000	0.000
348	A	394	SER	0	0.036	-0.009	22.172	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	395	VAL	0	-0.052	0.004	24.551	0.004	0.004	0.000	0.000	0.000	0.000

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