FMO DATABASE

FMODB ID: Z6Q9N

Calculation Name: 3DSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1N9

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5443996.49495
FMO2-HF: Nuclear repulsion	5310192.317908
FMO2-HF: Total energy	-133804.177042
FMO2-MP2: Total energy	-134203.209478

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.
-28.424	-15.018	9.527	-8.536	-14.395	-0.046

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 : -0.003 / q_NPA : 0.015

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	PHE	0	-0.010	0.002	3.815	-0.510	2.418	-0.020	-1.453	-1.455	0.006
4	A	4	ALA	0	0.028	0.027	5.813	-0.100	-0.100	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.026	-0.002	9.555	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.010	-0.014	11.552	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.006	15.093	0.085	0.085	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.833	-0.913	18.032	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.008	0.000	18.104	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.033	-0.029	22.099	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.050	0.013	22.640	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.026	0.001	26.151	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.063	-0.031	29.092	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.902	-0.929	30.830	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.009	-0.002	31.448	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.088	-0.065	34.450	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.008	0.004	37.751	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.891	0.949	37.150	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.102	0.045	35.976	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.010	-0.013	34.818	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.793	0.911	30.048	0.084	0.084	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.869	-0.946	31.190	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.988	-1.001	29.867	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.753	-0.858	29.115	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.006	0.000	26.185	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.053	-0.030	24.793	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.935	-0.958	24.452	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.031	0.015	23.426	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.010	-0.025	17.377	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.937	0.975	19.615	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.003	-0.003	20.269	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.003	0.002	16.970	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	-0.011	15.060	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.896	-0.950	15.615	-0.274	-0.274	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.039	-0.018	15.142	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.005	-0.004	11.562	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.003	0.007	11.499	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.032	-0.015	12.939	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.973	-0.986	10.334	-1.379	-1.379	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.033	-0.017	8.759	-0.276	-0.276	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.056	-0.017	6.585	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.791	-0.898	2.393	-9.619	-6.260	3.243	-3.127	-3.474	-0.041
43	A	43	PHE	0	-0.013	-0.027	2.459	-0.531	0.388	0.491	-0.285	-1.125	0.001
44	A	44	ILE	0	0.000	0.001	6.908	-0.518	-0.518	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.011	0.002	8.291	0.232	0.232	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.014	-0.005	11.024	-0.159	-0.159	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.048	0.018	14.820	0.060	0.060	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.007	0.004	16.259	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.806	-0.894	19.711	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.049	0.043	19.037	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.005	-0.001	21.503	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.022	-0.010	25.250	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.013	-0.012	28.160	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.012	0.022	28.433	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.896	0.945	29.514	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.024	0.024	27.794	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.054	0.026	31.031	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.074	0.017	31.504	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.003	0.007	31.499	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.040	0.025	27.847	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.013	-0.010	26.429	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.929	0.957	27.008	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.947	0.978	26.866	0.054	0.054	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.039	0.024	23.042	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.009	0.003	22.319	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.025	-0.015	22.758	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.000	21.153	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.020	-0.003	17.355	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.024	18.002	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.048	0.043	17.170	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.017	0.013	13.560	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.858	0.943	14.286	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.973	-0.989	16.294	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.067	-0.026	13.307	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.065	-0.034	12.264	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.016	0.016	8.888	0.145	0.145	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.035	0.003	8.453	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.023	0.002	9.994	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.013	0.004	7.840	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.014	-0.011	12.407	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.003	0.022	15.599	0.047	0.047	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.839	-0.925	18.208	0.227	0.227	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.004	-0.029	21.738	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.034	23.207	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.759	0.867	26.267	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.710	-0.868	23.017	0.128	0.128	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.892	0.959	25.433	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.013	0.001	26.672	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.089	-0.049	28.871	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.948	0.951	31.470	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.024	0.020	31.560	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.070	0.034	27.585	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.038	-0.019	23.842	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.024	-0.005	24.649	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.012	0.000	19.413	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.031	0.004	21.824	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.013	0.026	23.607	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.029	-0.026	21.142	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.751	-0.846	18.959	0.435	0.435	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.910	-0.932	20.976	0.252	0.252	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.104	-0.052	22.878	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.014	-0.006	18.909	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.037	-0.016	17.619	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.004	15.972	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.008	0.000	13.592	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.043	-0.023	15.009	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.003	0.013	13.294	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.004	-0.005	16.858	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.080	-0.027	19.908	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.843	0.903	19.787	-0.421	-0.421	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.977	0.980	24.977	-0.175	-0.175	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.950	-0.965	25.929	0.241	0.241	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.901	0.963	22.721	-0.347	-0.347	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.020	-0.020	19.011	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.870	-0.953	18.116	0.622	0.622	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.038	-0.027	15.998	0.029	0.029	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.898	-0.946	12.352	0.707	0.707	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.017	0.000	9.298	0.158	0.158	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.020	-0.002	12.095	0.108	0.108	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.051	0.037	14.548	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.044	-0.010	16.384	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.926	-0.964	19.311	0.521	0.521	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.907	0.953	21.047	-0.452	-0.452	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.032	0.022	23.261	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.003	-0.005	26.434	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.054	-0.042	27.388	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.025	0.023	29.760	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.952	-0.975	26.092	0.225	0.225	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.023	-0.022	22.887	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.005	-0.015	18.783	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.025	-0.006	16.861	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.906	0.954	13.408	-0.762	-0.762	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.066	0.022	11.334	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.014	-0.001	8.585	0.171	0.171	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.020	-0.012	2.695	-3.023	-3.694	4.409	-0.886	-2.852	0.008
136	A	136	LYS	1	0.906	0.949	2.980	-1.061	0.185	0.121	-0.293	-1.073	0.001
137	A	137	ASP	-1	-0.884	-0.937	2.846	-1.165	0.696	0.284	-0.969	-1.176	-0.011
138	A	138	LEU	0	-0.032	-0.005	3.519	-1.361	-0.332	0.765	-0.363	-1.431	0.000
139	A	139	GLU	-1	-0.853	-0.905	5.409	0.888	0.913	-0.001	-0.009	-0.014	0.000
140	A	140	ILE	0	-0.021	-0.021	6.986	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.038	-0.011	10.285	-0.332	-0.332	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.062	0.015	13.892	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.068	-0.034	16.570	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.965	1.006	19.565	-0.226	-0.226	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.013	0.013	21.842	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.101	-0.037	24.228	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.047	0.005	27.076	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.114	0.041	30.112	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.004	-0.005	31.577	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.009	-0.006	26.167	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.058	0.003	24.375	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.896	-0.932	29.985	0.101	0.101	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.076	-0.033	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.127	-0.060	30.122	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	LYS	1	1.043	1.023	30.081	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.862	-0.941	28.053	0.172	0.172	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.044	-0.017	25.814	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.033	0.014	21.286	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.965	0.994	21.877	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.791	0.902	23.617	-0.190	-0.190	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.057	-0.029	21.759	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.032	-0.009	17.496	0.029	0.029	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.959	0.978	18.384	-0.397	-0.397	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.003	0.019	14.010	0.057	0.057	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.005	-0.004	10.540	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.890	-0.949	10.226	0.925	0.925	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.008	0.003	4.970	-0.944	-0.875	-0.001	-0.020	-0.048	0.000
168	A	168	ALA	0	0.028	0.016	8.401	0.232	0.232	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.003	0.006	5.755	-0.332	-0.332	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.025	0.002	10.070	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.028	-0.005	12.606	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.018	-0.017	14.448	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.796	0.908	18.156	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.018	-0.012	20.661	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.059	0.062	22.769	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.014	0.002	21.899	0.014	0.014	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.975	0.974	25.246	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.785	-0.895	25.614	0.020	0.020	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.078	-0.027	22.646	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.000	-0.018	26.048	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.937	-0.966	28.884	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.054	-0.018	28.147	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.749	0.850	24.309	0.116	0.116	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.070	-0.020	30.919	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.969	-0.979	28.869	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.916	-0.966	32.820	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.083	-0.044	30.422	0.013	0.013	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.022	0.023	28.163	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.909	-0.955	26.691	0.079	0.079	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.010	0.006	22.650	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.011	0.003	26.629	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.002	-0.025	20.893	0.019	0.019	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.011	0.006	22.863	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.858	-0.934	25.136	0.128	0.128	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.029	-0.015	18.806	0.030	0.030	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.010	0.014	18.390	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.909	-0.950	18.342	0.174	0.174	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.015	-0.002	15.929	0.037	0.037	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.041	-0.038	12.273	0.050	0.050	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.032	0.048	7.259	-0.135	-0.135	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.017	-0.038	8.491	-0.349	-0.349	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.032	-0.033	10.554	0.184	0.184	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.013	-0.005	11.255	-0.118	-0.118	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.010	-0.004	13.382	0.072	0.072	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.041	-0.001	16.906	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.071	-0.033	19.349	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.012	0.019	23.006	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	HIS	0	0.053	0.023	22.797	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.837	0.923	24.435	0.082	0.082	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.928	1.003	19.470	0.384	0.384	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.010	-0.028	20.197	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.817	-0.882	17.132	-0.479	-0.479	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.007	0.005	18.375	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.042	-0.018	16.836	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.006	-0.031	17.173	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.019	0.009	16.673	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.016	0.010	16.403	0.028	0.028	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.011	-0.024	12.404	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.022	-0.008	10.975	0.018	0.018	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.002	0.003	13.666	0.090	0.090	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.003	-0.001	13.471	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.008	-0.037	16.094	0.053	0.053	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.030	0.004	15.673	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.054	-0.012	17.699	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.032	0.004	20.229	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.006	-0.004	18.612	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.774	-0.906	22.480	-0.146	-0.146	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.797	0.909	26.292	0.163	0.163	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.020	0.026	27.852	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.774	-0.912	29.936	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.060	-0.043	33.281	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.017	0.000	34.463	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.836	-0.918	28.106	-0.135	-0.135	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.028	-0.006	31.202	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.969	-1.000	31.157	-0.168	-0.168	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.051	0.028	32.530	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.883	0.947	35.781	0.087	0.087	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.025	0.014	38.645	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.911	-0.979	40.739	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.078	-0.031	44.705	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.924	-0.965	48.009	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.026	0.026	50.566	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.032	-0.004	51.809	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.954	0.943	46.701	0.087	0.087	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.014	-0.007	44.823	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.940	0.990	43.387	0.077	0.077	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.865	-0.938	38.561	-0.123	-0.123	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.918	0.963	34.083	0.120	0.120	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.002	0.004	32.280	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.028	0.001	31.416	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.021	-0.011	25.718	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	ASN	0	0.018	0.000	24.060	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.817	0.908	23.215	0.158	0.158	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.045	0.026	19.940	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.025	0.004	13.043	0.058	0.058	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.045	-0.026	12.504	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.004	0.016	9.212	0.050	0.050	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.040	-0.021	6.661	0.106	0.106	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.904	-0.949	4.604	-4.626	-4.418	-0.001	-0.041	-0.167	0.000
260	A	260	ASP	-1	-0.890	-0.936	2.828	-7.876	-5.809	0.237	-1.036	-1.268	-0.010
261	A	261	PHE	0	-0.034	-0.036	4.139	1.167	1.533	0.000	-0.054	-0.312	0.000
262	A	262	LYS	1	0.960	0.982	6.855	1.806	1.806	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.033	-0.008	9.337	-0.252	-0.252	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.957	0.970	11.455	1.401	1.401	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.037	-0.017	13.518	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.015	-0.004	14.723	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.972	-0.986	17.541	-0.310	-0.310	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.014	-0.004	19.912	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.922	0.945	22.589	0.285	0.285	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.040	0.043	25.405	0.009	0.009	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.756	0.844	28.104	0.096	0.096	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.010	0.008	31.583	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.004	-0.003	33.083	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.028	0.011	34.767	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.802	-0.895	37.810	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.027	0.009	39.591	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.923	0.963	43.162	0.055	0.055	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.004	-0.006	45.314	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.920	0.957	49.064	0.045	0.045	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.043	0.029	51.757	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.073	-0.033	55.441	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.857	-0.937	57.463	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.824	-0.921	58.067	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.918	-0.963	55.681	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.006	0.001	52.644	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.944	0.957	53.475	0.036	0.036	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.897	0.941	55.201	0.054	0.054	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.003	0.013	50.343	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.068	0.025	49.680	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.960	0.990	50.581	0.051	0.051	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.838	0.915	50.036	0.070	0.070	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.038	0.022	44.559	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.030	0.009	45.997	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.051	-0.021	46.241	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.032	-0.010	42.510	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.008	0.013	41.216	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.030	0.035	37.887	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	LYS	1	1.001	0.970	40.620	0.094	0.094	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.027	0.009	34.799	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.035	0.036	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.001	0.013	36.016	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.016	0.008	37.960	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.831	0.921	39.199	0.061	0.061	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.013	-0.008	41.979	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.027	-0.020	42.209	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.021	0.007	46.378	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.004	0.001	50.146	0.003	0.003	0.000	0.000	0.000	0.000
308	A	308	TRP	0	0.044	0.026	52.326	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.957	0.959	55.802	0.032	0.032	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.953	0.965	59.319	0.026	0.026	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.019	-0.001	57.818	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.030	0.019	55.768	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.833	-0.912	57.301	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.031	-0.019	51.890	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.016	-0.026	53.629	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.846	-0.930	54.644	-0.042	-0.042	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.033	-0.025	50.319	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.863	0.915	49.792	0.032	0.032	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.927	-0.944	50.048	-0.039	-0.039	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.080	-0.024	51.719	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.051	-0.022	46.191	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.006	0.013	46.630	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.040	-0.020	41.851	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.899	-0.941	38.738	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.036	-0.016	39.497	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.045	0.020	41.469	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.908	0.981	42.333	0.038	0.038	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.001	-0.008	44.200	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.864	-0.927	43.873	-0.033	-0.033	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.042	-0.027	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	TRP	0	0.006	-0.001	44.949	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.958	0.982	52.326	0.020	0.020	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.002	0.008	54.111	0.000	0.000	0.000	0.000	0.000	0.000

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