FMO DATABASE

FMODB ID: LNML9

Calculation Name: 1UIR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UIR

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK28

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	OptAll
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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5045784.269696
FMO2-HF: Nuclear repulsion	4920273.472357
FMO2-HF: Total energy	-125510.797339
FMO2-MP2: Total energy	-125878.30131

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.
-0.812	3.405	4.37	-2.587	-6	-0.006

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 : 0.016 / q_NPA : 0.011

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	TYR	0	0.038	0.027	3.462	-2.820	-0.570	0.036	-1.193	-1.094	0.004
4	A	4	GLY	0	-0.010	-0.009	5.298	0.328	0.409	-0.001	-0.005	-0.074	0.000
5	A	5	MET	0	-0.033	-0.002	6.305	0.025	0.025	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.021	-0.036	2.666	-2.401	-1.115	3.449	-1.141	-3.595	-0.008
7	A	7	PHE	0	0.007	0.008	5.911	0.207	0.207	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.029	-0.025	5.059	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.761	-0.847	8.229	0.421	0.421	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.041	-0.024	10.960	0.212	0.212	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.028	-0.011	12.667	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.017	-0.041	15.354	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.013	0.020	15.936	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.106	-0.070	15.712	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.887	-0.906	12.740	0.935	0.935	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.034	-0.031	8.379	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.026	-0.002	8.340	0.481	0.481	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.002	2.425	-1.242	-0.821	0.887	-0.238	-1.070	-0.002
19	A	19	ARG	1	0.775	0.859	4.583	-0.550	-0.371	-0.001	-0.010	-0.167	0.000
20	A	20	ARG	1	0.818	0.887	5.043	2.495	2.495	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.035	-0.004	6.077	0.473	0.473	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.857	-0.913	9.388	-1.327	-1.327	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.829	0.881	11.407	0.378	0.378	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.027	0.024	13.507	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.117	-0.045	15.553	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	-0.001	18.674	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.039	-0.020	17.206	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.020	-0.004	19.300	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.835	0.928	21.155	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.024	0.010	23.810	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.078	-0.053	26.776	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.057	-0.022	27.803	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.009	-0.009	22.911	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.884	-0.932	19.268	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.051	-0.041	19.215	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.009	-0.011	14.773	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	0.027	16.193	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.015	-0.014	10.542	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.748	-0.861	14.327	-0.235	-0.235	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.024	-0.027	10.694	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.872	0.899	10.026	1.021	1.021	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.005	0.008	11.928	0.051	0.051	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.057	0.019	11.782	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.017	0.019	15.030	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.815	0.884	14.974	0.113	0.113	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.024	-0.007	12.810	0.067	0.067	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.004	-0.004	15.692	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.019	-0.006	12.561	0.040	0.040	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.024	0.003	16.451	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.769	-0.898	18.508	0.083	0.083	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.793	0.889	14.800	-0.163	-0.163	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.786	-0.884	14.195	0.301	0.301	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.071	-0.045	13.580	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.013	0.015	16.286	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.011	-0.038	18.709	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.091	-0.068	15.493	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.763	-0.856	18.334	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.740	0.858	16.624	0.093	0.093	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.796	-0.883	19.090	0.225	0.225	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.727	-0.833	21.113	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.033	-0.010	23.200	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.001	0.005	22.040	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.019	0.001	23.629	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.847	0.900	24.983	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.761	-0.887	28.483	0.082	0.082	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.029	-0.032	27.984	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.022	0.008	29.064	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.014	0.005	31.183	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.006	0.007	33.322	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.018	0.008	34.063	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.016	0.020	36.944	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.006	0.004	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.006	0.014	38.151	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.016	-0.015	41.116	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.018	0.023	42.962	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.029	-0.019	45.003	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.840	-0.918	47.510	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.010	0.012	42.956	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.849	0.928	45.272	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.770	0.855	45.410	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.008	-0.004	39.154	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.002	0.015	38.988	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.024	-0.006	33.430	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.006	0.005	33.797	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.045	0.027	30.495	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.055	0.020	28.373	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.020	0.004	28.067	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.819	-0.901	23.766	0.048	0.048	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.018	0.004	26.890	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.018	-0.011	27.445	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.016	-0.038	29.417	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.029	0.014	31.277	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.725	0.841	27.444	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.770	-0.871	30.931	0.055	0.055	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.022	0.002	33.897	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.005	-0.005	36.892	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.776	0.893	32.135	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.005	-0.008	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.007	-0.008	41.549	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.024	-0.029	44.830	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.052	-0.005	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.781	-0.864	44.824	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.794	0.875	44.283	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.021	0.006	39.193	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.013	0.002	40.205	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.030	-0.008	31.361	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.002	0.001	36.265	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.844	-0.937	29.937	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.041	0.025	30.448	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.760	-0.850	27.269	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.040	0.005	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.859	-0.919	26.825	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.016	0.004	23.481	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.020	26.840	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.847	-0.912	29.516	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.062	-0.023	23.326	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.054	0.021	25.357	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.839	0.903	26.353	0.028	0.028	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.879	0.946	26.771	0.123	0.123	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.037	-0.023	22.991	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.009	0.022	21.631	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.030	0.018	24.622	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.817	-0.905	23.491	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.019	-0.006	19.489	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.018	0.013	26.564	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.092	-0.052	28.013	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.046	0.028	31.590	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.034	-0.014	33.480	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.028	-0.038	30.586	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.919	-0.956	36.135	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.796	-0.868	38.915	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.030	-0.026	40.828	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.744	0.860	41.211	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.020	0.002	38.818	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.042	-0.033	40.412	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.013	0.012	34.264	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.059	-0.029	37.562	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.014	-0.004	33.667	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.778	-0.882	36.304	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.785	-0.895	35.869	0.046	0.046	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.004	0.009	35.525	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.753	0.855	37.488	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.006	-0.001	39.886	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.002	-0.010	40.505	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.013	-0.024	39.975	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.870	-0.954	43.374	0.046	0.046	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.734	0.866	42.722	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.032	0.001	44.826	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.918	-0.960	47.642	0.025	0.025	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.832	-0.861	46.159	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.869	0.918	47.076	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.041	-0.043	43.669	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.818	-0.893	45.552	0.042	0.042	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.006	-0.006	39.331	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.005	0.002	38.196	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.005	-0.004	33.214	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.001	-0.012	32.450	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.794	-0.882	27.802	0.103	0.103	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.043	0.025	28.159	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.075	0.041	23.556	0.017	0.017	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.779	-0.876	23.988	0.208	0.208	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.039	-0.006	25.516	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.012	-0.002	21.863	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.028	0.023	25.077	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.893	-0.924	26.357	0.109	0.109	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.878	-0.944	27.314	0.090	0.090	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.028	0.023	26.003	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.051	0.018	29.019	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.018	0.009	29.004	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.773	0.879	30.867	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.026	-0.015	32.820	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.026	-0.013	32.367	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.030	-0.026	28.354	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.044	-0.019	34.452	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.014	-0.016	38.059	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.827	-0.919	40.975	0.071	0.071	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.032	0.032	35.739	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.070	0.018	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.822	0.906	40.734	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.010	0.012	41.563	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.006	0.008	39.037	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.797	0.882	42.500	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.049	-0.020	45.314	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.794	0.888	44.613	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.010	0.019	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.021	-0.013	46.693	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.015	-0.014	49.187	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.009	-0.012	50.020	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.004	0.007	46.483	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.061	-0.022	41.442	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.018	0.001	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.011	0.001	36.386	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.015	0.000	32.343	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.041	0.021	26.204	0.023	0.023	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.094	-0.056	28.740	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.123	0.059	25.622	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.035	0.002	19.483	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.071	-0.032	23.773	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.013	-0.004	19.164	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.012	-0.017	22.979	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	-0.008	21.782	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.062	0.038	23.054	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.064	-0.021	25.370	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.838	0.871	27.117	-0.186	-0.186	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.033	0.028	25.256	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.026	0.028	28.311	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.001	-0.008	29.981	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.016	0.019	32.359	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.020	0.037	30.685	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.019	-0.001	33.696	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.786	0.871	35.855	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.002	-0.016	36.370	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.012	0.008	36.442	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.880	0.942	39.191	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.839	-0.886	41.637	0.086	0.086	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.038	-0.011	42.011	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.006	-0.003	41.424	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.901	0.969	44.679	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.067	-0.045	44.854	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.031	0.019	38.503	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.791	0.867	39.009	-0.103	-0.103	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.050	0.011	33.675	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.088	-0.050	31.749	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.836	0.917	27.948	-0.208	-0.208	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.009	-0.006	26.433	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.001	0.010	18.201	0.050	0.050	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.030	0.027	20.249	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.011	-0.018	17.574	0.039	0.039	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.010	0.009	15.789	0.067	0.067	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.007	-0.005	15.428	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.053	-0.024	10.687	0.112	0.112	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.045	0.025	15.667	0.048	0.048	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.039	-0.017	19.030	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.054	0.018	20.350	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.022	0.000	24.924	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.042	-0.017	26.385	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.007	0.001	31.121	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.008	0.005	34.887	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.004	-0.004	38.176	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.019	-0.013	41.153	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.777	-0.887	44.848	0.073	0.073	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.060	-0.020	48.335	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.027	-0.010	45.561	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.771	-0.864	44.314	0.099	0.099	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.007	0.002	41.605	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.046	0.028	40.239	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.039	-0.001	42.066	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.004	-0.016	38.934	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.010	0.010	44.296	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.913	-0.970	46.268	0.074	0.074	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.016	0.012	45.127	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.021	-0.009	45.919	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.026	0.017	39.468	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.814	-0.915	40.656	0.069	0.069	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.074	-0.029	42.858	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.906	0.942	43.845	-0.065	-0.065	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.011	0.006	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.833	0.903	41.730	-0.061	-0.061	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.918	-0.946	44.183	0.042	0.042	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.757	0.852	42.756	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.073	-0.030	42.757	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.010	0.022	37.833	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.026	0.016	35.596	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.058	-0.014	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.894	0.935	25.176	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	266	HIS	0	-0.057	-0.009	26.859	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.001	0.006	29.216	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.032	0.007	32.275	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.059	0.031	35.367	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.033	0.015	36.372	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.053	-0.037	26.985	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.002	-0.003	33.144	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.887	-0.959	34.677	0.104	0.104	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.013	-0.011	33.453	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.041	0.005	30.685	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.018	0.002	32.411	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.030	0.003	34.433	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.016	0.004	32.193	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.001	0.014	29.479	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.910	0.924	32.761	-0.194	-0.194	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.877	-0.944	29.450	0.262	0.262	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.061	0.021	29.287	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.006	0.000	32.167	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.807	-0.883	35.380	0.185	0.185	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.074	-0.037	32.202	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.009	34.135	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.956	-0.976	36.319	0.125	0.125	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.804	0.889	35.378	-0.200	-0.200	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.745	-0.823	34.537	0.169	0.169	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.058	-0.048	37.818	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.072	-0.016	35.161	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.010	0.004	38.111	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.000	0.016	35.814	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.024	-0.005	37.927	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.761	-0.857	39.796	0.068	0.068	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.084	-0.035	41.281	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.017	-0.017	39.550	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.031	0.057	35.457	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.022	-0.024	30.161	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.069	-0.062	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.005	0.006	24.927	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.020	-0.045	26.137	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.034	0.005	21.477	0.012	0.012	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.848	-0.905	20.947	0.396	0.396	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.015	-0.002	22.878	0.029	0.029	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.802	-0.862	23.796	0.219	0.219	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.026	-0.003	27.541	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.797	0.879	29.948	-0.194	-0.194	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.048	-0.053	32.524	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.018	0.026	35.711	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.045	0.022	37.420	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.047	-0.028	32.405	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)