FMO DATABASE

FMODB ID: Z63KN

Calculation Name: 2D3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D3W

Chain ID: A

ChEMBL ID:

UniProt ID: P77499

Base Structure: X-ray

Registration Date: 2023-09-20

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3061251.235712
FMO2-HF: Nuclear repulsion	2966396.173374
FMO2-HF: Total energy	-94855.062337
FMO2-MP2: Total energy	-95133.013522

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: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.
-21.238	-7.299	15.892	-8.949	-20.883	-0.049

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 : -0.051 / q_NPA : -0.016

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	SER	0	-0.050	-0.020	3.820	-1.000	0.959	-0.025	-0.929	-1.005	-0.002
4	A	4	ILE	0	-0.006	0.002	5.899	0.104	0.104	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.937	0.969	8.490	-0.752	-0.752	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.912	-0.966	12.109	0.190	0.190	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.005	0.005	13.546	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.062	-0.039	16.054	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.010	0.008	17.294	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.002	20.551	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.053	0.036	22.628	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.929	-0.960	25.106	0.052	0.052	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.855	-0.926	27.658	0.059	0.059	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.775	0.888	28.059	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.006	-0.002	25.370	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.009	0.008	21.330	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.038	0.009	16.473	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.867	0.938	20.423	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.005	0.006	18.229	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.071	-0.035	12.886	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.050	0.017	12.241	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.076	-0.049	8.392	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.816	-0.884	5.607	0.277	0.277	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.082	-0.046	3.181	-0.351	0.429	0.074	-0.200	-0.655	0.000
25	A	25	HIS	0	0.010	0.001	2.506	-6.719	-3.322	1.993	-2.599	-2.791	-0.027
26	A	26	PRO	0	0.016	-0.009	2.015	-0.567	0.231	5.225	-1.925	-4.098	0.004
27	A	27	GLY	0	0.020	0.031	2.926	1.975	0.582	0.094	1.730	-0.431	-0.001
28	A	28	GLU	-1	-0.831	-0.901	5.514	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.012	-0.011	6.732	0.245	0.245	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.784	0.876	7.088	-0.197	-0.197	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.030	0.022	11.065	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.019	-0.002	11.971	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.007	-0.026	15.644	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.089	0.038	19.392	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.030	0.030	22.151	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.059	0.008	24.150	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.001	0.022	25.550	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.053	-0.031	22.306	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.067	-0.023	19.900	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.778	0.901	17.265	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.047	0.026	16.989	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.046	0.022	18.106	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.016	-0.009	12.064	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.031	-0.022	13.285	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.054	0.027	13.813	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.033	0.017	13.933	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.029	-0.011	8.615	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.017	-0.009	11.348	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.048	0.028	12.874	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.814	0.894	15.382	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.985	-1.002	18.136	0.092	0.092	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.849	-0.907	17.023	0.130	0.130	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.072	-0.031	19.390	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.919	-0.958	21.534	0.083	0.083	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.003	-0.003	16.769	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.023	-0.001	19.993	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.002	-0.017	20.175	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.049	0.029	16.363	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.054	-0.021	12.121	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.042	0.003	8.667	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.941	-0.961	7.334	1.046	1.046	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.000	-0.020	2.073	-2.210	-1.788	3.419	-1.087	-2.754	-0.006
63	A	63	LYS	1	0.797	0.903	2.714	-0.133	1.498	0.352	-0.606	-1.377	0.003
64	A	64	GLY	0	-0.003	0.003	3.704	-0.181	-0.029	0.011	0.001	-0.164	0.000
65	A	65	LYS	1	0.818	0.894	6.649	-0.351	-0.351	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.833	-0.910	8.645	0.229	0.229	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.026	7.591	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.016	-0.018	10.410	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.021	0.008	13.786	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.064	-0.022	10.753	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.057	0.038	14.664	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.010	-0.017	14.715	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.904	-0.955	14.348	0.067	0.067	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.847	-0.917	14.182	0.049	0.049	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.798	0.894	10.434	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.025	0.015	9.705	0.048	0.048	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.035	-0.016	11.390	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.852	-0.929	7.501	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.009	-0.001	6.800	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.024	-0.003	6.074	0.290	0.290	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.038	0.021	7.967	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.008	10.534	0.082	0.082	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.020	0.027	13.338	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.040	-0.027	16.454	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.017	-0.011	19.527	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.025	0.001	21.063	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.015	0.000	24.997	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.001	-0.015	27.831	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.938	-0.972	31.137	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.019	0.036	29.971	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.018	-0.017	33.392	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.022	-0.013	34.240	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.047	-0.014	28.393	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.043	0.032	29.375	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.060	0.015	25.293	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.036	0.019	24.495	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.062	-0.019	24.611	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.026	-0.022	21.443	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.048	0.031	18.230	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.037	0.044	20.154	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.107	-0.030	21.246	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.015	0.006	18.357	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.014	-0.009	15.297	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.056	0.015	16.901	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.024	0.009	18.986	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.040	0.022	12.854	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.822	0.895	14.461	0.212	0.212	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.026	-0.034	16.043	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.064	0.008	12.288	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.831	0.919	10.164	0.269	0.269	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.058	-0.021	14.170	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.081	-0.039	11.865	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.939	-0.957	16.981	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.060	-0.029	19.164	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.076	0.028	19.457	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.842	-0.920	22.574	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.855	0.880	25.514	0.051	0.051	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.058	-0.009	27.774	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.776	-0.880	23.328	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.070	-0.041	19.992	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.035	-0.014	22.973	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.814	-0.901	24.400	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.005	0.005	16.753	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.057	-0.048	20.331	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.884	-0.930	21.881	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.955	-0.963	19.002	-0.222	-0.222	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.861	0.922	14.495	0.296	0.296	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.028	0.006	19.159	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.000	0.014	22.005	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.068	-0.013	15.280	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.053	-0.043	16.012	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.870	0.935	19.874	0.128	0.128	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.039	-0.009	20.813	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.038	-0.035	24.114	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.855	-0.943	26.443	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.914	-0.941	28.113	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.034	-0.016	22.789	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.015	-0.003	22.997	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.078	-0.034	26.863	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.915	0.982	28.482	0.045	0.045	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.004	-0.005	31.205	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.031	-0.015	30.587	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.014	0.002	33.621	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.082	0.021	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.034	-0.006	33.178	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.009	-0.003	30.627	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.016	29.295	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.043	0.027	27.301	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.036	0.003	24.866	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.803	-0.900	24.359	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.843	0.928	20.868	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.889	0.934	19.631	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.886	0.948	19.553	0.036	0.036	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.002	-0.005	20.403	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.800	-0.902	17.237	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.057	-0.026	15.371	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.025	0.003	15.626	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.016	0.001	16.460	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.027	0.004	10.758	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.021	-0.024	11.924	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.038	-0.022	13.472	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.003	-0.001	12.981	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.897	-0.929	10.242	-0.363	-0.363	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.003	0.012	7.885	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.881	-0.951	2.462	-3.898	-2.850	0.444	-0.404	-1.088	-0.002
166	A	166	LEU	0	0.028	0.002	2.958	-3.801	-1.288	1.477	-1.293	-2.698	-0.004
167	A	167	CYS	0	-0.052	-0.016	4.651	-0.890	-0.859	0.013	-0.003	-0.040	0.000
168	A	168	ILE	0	0.011	0.012	8.196	0.048	0.048	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.019	-0.022	10.535	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.839	-0.908	13.796	0.115	0.115	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.736	-0.867	16.813	0.034	0.034	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.164	-0.098	19.358	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.832	-0.912	21.475	0.049	0.049	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.033	-0.037	24.336	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.038	-0.022	27.494	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.010	0.001	22.911	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.780	-0.894	27.345	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.013	-0.029	26.350	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.926	-0.965	26.093	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.008	-0.009	23.869	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.054	-0.023	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.892	0.960	20.956	0.064	0.064	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.010	0.006	20.050	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.045	0.021	16.125	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.041	-0.018	16.190	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.839	-0.940	16.668	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.003	0.003	16.092	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.007	-0.004	10.982	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.019	-0.021	12.146	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.049	-0.031	13.840	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.029	0.000	10.586	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.792	0.929	9.214	0.102	0.102	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.860	-0.915	6.983	-1.312	-1.312	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.001	-0.019	8.015	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.868	0.914	5.132	1.190	1.190	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.900	0.965	2.328	-2.110	-1.129	1.071	-0.803	-1.249	-0.007
197	A	197	SER	0	-0.046	-0.031	2.626	-0.851	0.602	1.744	-0.838	-2.359	-0.007
198	A	198	PHE	0	-0.009	-0.014	4.093	0.194	0.361	0.000	0.007	-0.174	0.000
199	A	199	ILE	0	0.000	0.001	7.046	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.010	0.007	9.620	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.001	0.002	13.222	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.002	0.001	16.027	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.038	0.014	19.071	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.031	-0.005	21.801	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.069	-0.071	22.741	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	ARG	1	1.026	1.023	22.980	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.042	0.005	16.838	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.059	0.012	17.120	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.961	-0.982	19.230	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.080	0.004	19.851	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.015	0.020	13.735	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.881	0.961	15.419	0.061	0.061	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.012	0.006	13.491	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.817	-0.901	10.745	-0.238	-0.238	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.031	-0.012	9.877	0.021	0.021	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.012	-0.003	13.289	0.022	0.022	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.057	0.028	11.323	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.019	-0.008	15.785	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.035	0.002	16.103	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.006	-0.028	19.258	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.013	-0.006	22.687	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.064	0.034	20.818	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.903	0.963	18.514	-0.093	-0.093	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.028	0.010	13.271	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.026	-0.001	17.480	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.942	0.970	19.418	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.004	-0.003	15.026	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.009	0.003	16.903	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.726	-0.809	15.698	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.012	-0.013	17.304	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.066	-0.070	19.138	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.060	-0.033	19.339	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.064	0.006	21.417	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.825	0.907	23.688	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.005	-0.010	22.838	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.008	-0.005	22.943	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.951	-0.963	26.859	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.862	-0.901	29.438	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.081	-0.049	28.645	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.032	0.012	31.560	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	TYR	0	-0.015	-0.014	27.643	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.052	0.035	28.160	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.067	-0.022	28.043	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.071	-0.023	24.188	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)