FMO DATABASE

FMODB ID: MN32Z

Calculation Name: 1Q5R-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q5R

Chain ID: I

ChEMBL ID:

UniProt ID: Q53080

Base Structure: X-ray

Registration Date: 2023-09-21

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2968909.331437
FMO2-HF: Nuclear repulsion	2876964.683718
FMO2-HF: Total energy	-91944.647719
FMO2-MP2: Total energy	-92218.015477

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(I:-49:LEU)

Summations of interaction energy for fragment #1(I:-49:LEU)

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.
-4.043	-1.786	0.022	-1.08	-1.198	0

Interaction energy analysis for fragmet #1(I:-49:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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].
3	I	-47	PHE	0	0.018	-0.002	3.339	-3.351	-1.094	0.022	-1.080	-1.198
4	I	-46	GLY	0	0.012	0.024	5.855	0.362	0.362	0.000	0.000	0.000
5	I	-45	SER	0	-0.084	-0.053	7.686	0.111	0.111	0.000	0.000	0.000
6	I	-44	ASN	0	0.030	0.002	11.436	-0.116	-0.116	0.000	0.000	0.000
7	I	-43	LEU	0	-0.046	-0.016	13.913	0.010	0.010	0.000	0.000	0.000
8	I	-42	SER	0	-0.002	-0.015	12.942	0.004	0.004	0.000	0.000	0.000
9	I	-41	SER	0	-0.023	-0.031	14.015	0.051	0.051	0.000	0.000	0.000
10	I	-40	PHE	0	0.074	0.014	9.863	0.006	0.006	0.000	0.000	0.000
11	I	-39	THR	0	0.001	-0.026	13.076	0.066	0.066	0.000	0.000	0.000
12	I	-38	ASP	-1	-0.892	-0.933	14.688	-0.071	-0.071	0.000	0.000	0.000
13	I	-37	TYR	0	-0.019	-0.003	6.149	0.061	0.061	0.000	0.000	0.000
14	I	-36	LEU	0	-0.004	-0.003	11.427	0.128	0.128	0.000	0.000	0.000
15	I	-35	ARG	1	0.925	0.955	12.911	0.024	0.024	0.000	0.000	0.000
16	I	-34	GLY	0	-0.011	-0.003	12.900	0.018	0.018	0.000	0.000	0.000
17	I	-33	HIS	1	0.755	0.869	7.316	-0.566	-0.566	0.000	0.000	0.000
18	I	-32	ALA	0	-0.013	0.007	10.313	0.161	0.161	0.000	0.000	0.000
19	I	-31	PRO	0	-0.001	0.005	12.684	-0.073	-0.073	0.000	0.000	0.000
20	I	-30	GLU	-1	-0.873	-0.946	13.873	0.475	0.475	0.000	0.000	0.000
21	I	-29	LEU	0	-0.043	-0.022	12.684	-0.028	-0.028	0.000	0.000	0.000
22	I	-28	LEU	0	-0.044	0.011	16.847	-0.046	-0.046	0.000	0.000	0.000
23	I	-27	PRO	0	0.013	-0.002	19.056	0.009	0.009	0.000	0.000	0.000
24	I	-26	GLU	-1	-0.918	-0.966	21.738	0.082	0.082	0.000	0.000	0.000
25	I	-25	ASN	0	-0.068	-0.017	20.759	-0.005	-0.005	0.000	0.000	0.000
26	I	-24	ARG	1	0.962	0.991	22.425	-0.103	-0.103	0.000	0.000	0.000
27	I	-6	ASP	-1	-0.808	-0.888	38.959	0.035	0.035	0.000	0.000	0.000
28	I	-5	LEU	0	-0.026	-0.018	33.849	0.000	0.000	0.000	0.000	0.000
29	I	-4	ALA	0	-0.009	-0.010	33.046	0.005	0.005	0.000	0.000	0.000
30	I	-3	PRO	0	-0.003	-0.005	33.730	-0.004	-0.004	0.000	0.000	0.000
31	I	-2	HIS	1	0.783	0.873	34.381	-0.029	-0.029	0.000	0.000	0.000
32	I	-1	GLY	0	-0.064	-0.033	34.577	-0.002	-0.002	0.000	0.000	0.000
33	I	1	THR	0	0.004	0.022	35.327	0.000	0.000	0.000	0.000	0.000
34	I	2	THR	0	-0.009	0.000	37.477	-0.001	-0.001	0.000	0.000	0.000
35	I	3	ILE	0	-0.048	-0.017	34.062	-0.002	-0.002	0.000	0.000	0.000
36	I	4	VAL	0	0.003	0.000	38.362	0.000	0.000	0.000	0.000	0.000
37	I	5	ALA	0	-0.012	-0.001	37.541	-0.002	-0.002	0.000	0.000	0.000
38	I	6	LEU	0	-0.009	-0.006	39.326	0.002	0.002	0.000	0.000	0.000
39	I	7	THR	0	0.010	0.013	40.309	-0.004	-0.004	0.000	0.000	0.000
40	I	8	TYR	0	-0.007	-0.014	39.661	0.003	0.003	0.000	0.000	0.000
41	I	9	LYS	1	0.958	0.978	42.514	0.037	0.037	0.000	0.000	0.000
42	I	10	GLY	0	-0.033	0.000	41.234	-0.002	-0.002	0.000	0.000	0.000
43	I	11	GLY	0	0.129	0.049	37.816	-0.003	-0.003	0.000	0.000	0.000
44	I	12	VAL	0	-0.080	-0.002	35.440	0.004	0.004	0.000	0.000	0.000
45	I	13	LEU	0	-0.031	-0.010	36.719	-0.002	-0.002	0.000	0.000	0.000
46	I	14	LEU	0	-0.014	-0.004	32.620	0.003	0.003	0.000	0.000	0.000
47	I	15	ALA	0	0.029	0.004	36.577	-0.001	-0.001	0.000	0.000	0.000
48	I	16	GLY	0	-0.034	-0.021	36.678	0.001	0.001	0.000	0.000	0.000
49	I	17	ASP	-1	-0.776	-0.903	37.717	0.003	0.003	0.000	0.000	0.000
50	I	18	ARG	1	0.857	0.925	35.197	0.001	0.001	0.000	0.000	0.000
51	I	19	ARG	1	0.867	0.965	38.318	-0.009	-0.009	0.000	0.000	0.000
52	I	20	ALA	0	0.029	0.025	36.214	0.000	0.000	0.000	0.000	0.000
53	I	21	THR	0	-0.007	0.000	38.055	0.002	0.002	0.000	0.000	0.000
54	I	22	GLN	0	0.025	-0.004	37.469	0.003	0.003	0.000	0.000	0.000
55	I	23	GLY	0	0.013	0.027	40.151	0.001	0.001	0.000	0.000	0.000
56	I	24	ASN	0	-0.019	-0.022	43.358	0.000	0.000	0.000	0.000	0.000
57	I	25	LEU	0	-0.031	-0.012	42.989	-0.002	-0.002	0.000	0.000	0.000
58	I	26	ILE	0	-0.019	-0.013	41.850	0.000	0.000	0.000	0.000	0.000
59	I	27	ALA	0	-0.031	-0.026	37.475	0.001	0.001	0.000	0.000	0.000
60	I	28	SER	0	-0.007	-0.006	35.796	0.001	0.001	0.000	0.000	0.000
61	I	29	ARG	1	0.922	0.938	38.065	-0.014	-0.014	0.000	0.000	0.000
62	I	30	ASP	-1	-0.869	-0.911	35.759	0.014	0.014	0.000	0.000	0.000
63	I	31	VAL	0	0.020	0.009	32.931	0.000	0.000	0.000	0.000	0.000
64	I	32	GLU	-1	-0.917	-0.948	30.688	-0.014	-0.014	0.000	0.000	0.000
65	I	33	ALA	0	-0.041	-0.029	31.122	0.001	0.001	0.000	0.000	0.000
66	I	34	VAL	0	-0.010	-0.006	31.559	-0.001	-0.001	0.000	0.000	0.000
67	I	35	TYR	0	0.008	-0.006	25.933	0.003	0.003	0.000	0.000	0.000
68	I	36	VAL	0	0.026	0.014	26.414	-0.001	-0.001	0.000	0.000	0.000
69	I	37	THR	0	-0.060	-0.042	24.082	0.002	0.002	0.000	0.000	0.000
70	I	38	ASP	-1	-0.826	-0.933	22.818	-0.142	-0.142	0.000	0.000	0.000
71	I	39	GLU	-1	-0.905	-0.926	24.206	-0.110	-0.110	0.000	0.000	0.000
72	I	40	TYR	0	0.016	0.018	26.200	0.008	0.008	0.000	0.000	0.000
73	I	41	SER	0	-0.065	-0.078	26.727	0.005	0.005	0.000	0.000	0.000
74	I	42	ALA	0	0.044	0.034	27.802	-0.002	-0.002	0.000	0.000	0.000
75	I	43	ALA	0	-0.009	-0.014	28.320	0.001	0.001	0.000	0.000	0.000
76	I	44	GLY	0	0.025	0.028	29.811	0.002	0.002	0.000	0.000	0.000
77	I	45	ILE	0	-0.070	-0.038	27.234	0.000	0.000	0.000	0.000	0.000
78	I	46	ALA	0	0.018	0.024	31.605	0.004	0.004	0.000	0.000	0.000
79	I	47	GLY	0	0.049	0.029	33.841	0.001	0.001	0.000	0.000	0.000
80	I	48	THR	0	0.044	0.006	30.898	0.001	0.001	0.000	0.000	0.000
81	I	49	ALA	0	0.057	0.021	30.699	0.000	0.000	0.000	0.000	0.000
82	I	50	GLY	0	-0.003	0.008	28.049	-0.001	-0.001	0.000	0.000	0.000
83	I	51	ILE	0	-0.006	-0.011	26.385	0.002	0.002	0.000	0.000	0.000
84	I	52	ALA	0	0.034	0.010	26.077	-0.003	-0.003	0.000	0.000	0.000
85	I	53	ILE	0	0.004	0.007	24.129	-0.007	-0.007	0.000	0.000	0.000
86	I	54	GLU	-1	-0.938	-0.973	20.562	0.102	0.102	0.000	0.000	0.000
87	I	55	LEU	0	0.005	-0.006	21.760	-0.008	-0.008	0.000	0.000	0.000
88	I	56	VAL	0	0.042	0.015	22.831	-0.013	-0.013	0.000	0.000	0.000
89	I	57	ARG	1	0.947	0.986	16.858	-0.052	-0.052	0.000	0.000	0.000
90	I	58	LEU	0	-0.011	-0.006	16.546	-0.018	-0.018	0.000	0.000	0.000
91	I	59	PHE	0	0.015	-0.012	18.569	-0.026	-0.026	0.000	0.000	0.000
92	I	60	ALA	0	0.050	0.039	20.031	-0.019	-0.019	0.000	0.000	0.000
93	I	61	VAL	0	-0.030	-0.014	13.762	-0.024	-0.024	0.000	0.000	0.000
94	I	62	GLU	-1	-0.824	-0.904	16.113	-0.195	-0.195	0.000	0.000	0.000
95	I	63	LEU	0	0.004	0.005	17.145	-0.036	-0.036	0.000	0.000	0.000
96	I	64	GLU	-1	-0.877	-0.941	16.507	-0.222	-0.222	0.000	0.000	0.000
97	I	65	HIS	0	-0.131	-0.075	9.028	-0.071	-0.071	0.000	0.000	0.000
98	I	66	TYR	0	0.045	0.022	14.104	-0.054	-0.054	0.000	0.000	0.000
99	I	67	GLU	-1	-0.867	-0.928	16.195	-0.251	-0.251	0.000	0.000	0.000
100	I	68	LYS	1	0.851	0.924	11.503	0.361	0.361	0.000	0.000	0.000
101	I	69	ILE	0	-0.102	-0.032	9.855	-0.091	-0.091	0.000	0.000	0.000
102	I	70	GLU	-1	-0.860	-0.922	13.589	-0.416	-0.416	0.000	0.000	0.000
103	I	71	GLY	0	-0.075	-0.020	16.725	0.023	0.023	0.000	0.000	0.000
104	I	72	VAL	0	-0.026	-0.019	18.262	0.033	0.033	0.000	0.000	0.000
105	I	73	PRO	0	0.025	0.033	20.184	-0.016	-0.016	0.000	0.000	0.000
106	I	74	LEU	0	-0.026	-0.025	20.502	0.007	0.007	0.000	0.000	0.000
107	I	75	THR	0	0.061	0.039	23.404	0.007	0.007	0.000	0.000	0.000
108	I	76	PHE	0	0.060	0.034	26.582	0.000	0.000	0.000	0.000	0.000
109	I	77	ASP	-1	-0.800	-0.907	28.414	-0.074	-0.074	0.000	0.000	0.000
110	I	78	GLY	0	-0.009	-0.010	25.476	0.006	0.006	0.000	0.000	0.000
111	I	79	LYS	1	0.902	0.956	23.844	0.120	0.120	0.000	0.000	0.000
112	I	80	ALA	0	0.033	0.004	25.354	0.010	0.010	0.000	0.000	0.000
113	I	81	ASN	0	-0.057	-0.045	26.286	0.021	0.021	0.000	0.000	0.000
114	I	82	ARG	1	0.879	0.963	18.967	0.112	0.112	0.000	0.000	0.000
115	I	83	LEU	0	0.056	0.022	23.963	0.013	0.013	0.000	0.000	0.000
116	I	84	ALA	0	0.011	0.026	25.832	0.013	0.013	0.000	0.000	0.000
117	I	85	SER	0	-0.077	-0.042	23.364	0.009	0.009	0.000	0.000	0.000
118	I	86	MET	0	-0.014	0.009	21.208	0.016	0.016	0.000	0.000	0.000
119	I	87	VAL	0	0.019	0.023	24.345	0.015	0.015	0.000	0.000	0.000
120	I	88	ARG	1	0.949	0.960	26.558	-0.003	-0.003	0.000	0.000	0.000
121	I	89	GLY	0	-0.032	-0.006	24.811	0.007	0.007	0.000	0.000	0.000
122	I	90	ASN	0	0.000	-0.009	25.865	0.021	0.021	0.000	0.000	0.000
123	I	91	LEU	0	0.015	0.019	27.706	0.003	0.003	0.000	0.000	0.000
124	I	92	GLY	0	0.045	0.011	29.510	0.000	0.000	0.000	0.000	0.000
125	I	93	ALA	0	0.025	0.005	28.872	0.001	0.001	0.000	0.000	0.000
126	I	94	ALA	0	-0.037	-0.020	30.880	-0.003	-0.003	0.000	0.000	0.000
127	I	95	MET	0	-0.044	-0.023	33.334	-0.002	-0.002	0.000	0.000	0.000
128	I	96	GLN	0	-0.058	-0.021	31.865	0.002	0.002	0.000	0.000	0.000
129	I	97	GLY	0	0.000	0.007	35.657	0.002	0.002	0.000	0.000	0.000
130	I	98	LEU	0	-0.055	-0.032	30.497	-0.001	-0.001	0.000	0.000	0.000
131	I	99	ALA	0	-0.008	0.009	31.509	0.001	0.001	0.000	0.000	0.000
132	I	100	VAL	0	-0.047	-0.041	28.723	0.001	0.001	0.000	0.000	0.000
133	I	101	VAL	0	-0.005	-0.003	31.799	-0.001	-0.001	0.000	0.000	0.000
134	I	102	PRO	0	-0.010	0.003	29.421	0.000	0.000	0.000	0.000	0.000
135	I	103	LEU	0	-0.007	-0.008	31.777	0.000	0.000	0.000	0.000	0.000
136	I	104	LEU	0	-0.029	-0.004	28.373	-0.001	-0.001	0.000	0.000	0.000
137	I	105	VAL	0	0.029	0.009	31.762	0.002	0.002	0.000	0.000	0.000
138	I	106	GLY	0	0.036	-0.008	31.384	-0.004	-0.004	0.000	0.000	0.000
139	I	107	TYR	0	-0.047	0.003	31.944	0.005	0.005	0.000	0.000	0.000
140	I	108	ASP	-1	-0.876	-0.980	32.074	-0.093	-0.093	0.000	0.000	0.000
141	I	109	LEU	0	0.023	0.001	28.726	0.002	0.002	0.000	0.000	0.000
142	I	110	ASP	-1	-0.996	-0.969	30.109	-0.122	-0.122	0.000	0.000	0.000
143	I	111	ALA	0	-0.019	-0.002	33.371	0.004	0.004	0.000	0.000	0.000
144	I	112	ASP	-1	-0.949	-0.972	36.765	-0.069	-0.069	0.000	0.000	0.000
145	I	113	ASP	-1	-0.937	-0.989	40.247	-0.049	-0.049	0.000	0.000	0.000
146	I	114	GLU	-1	-0.876	-0.937	37.630	-0.076	-0.076	0.000	0.000	0.000
147	I	115	SER	0	-0.105	-0.055	40.489	0.002	0.002	0.000	0.000	0.000
148	I	116	ARG	1	0.869	0.921	41.812	0.045	0.045	0.000	0.000	0.000
149	I	117	ALA	0	0.098	0.070	36.484	0.001	0.001	0.000	0.000	0.000
150	I	118	GLY	0	-0.034	0.004	36.284	-0.003	-0.003	0.000	0.000	0.000
151	I	119	ARG	1	0.746	0.865	33.320	0.069	0.069	0.000	0.000	0.000
152	I	120	ILE	0	0.003	-0.008	35.551	0.000	0.000	0.000	0.000	0.000
153	I	121	VAL	0	-0.005	-0.002	32.480	0.001	0.001	0.000	0.000	0.000
154	I	122	SER	0	-0.054	-0.027	34.317	0.002	0.002	0.000	0.000	0.000
155	I	123	TYR	0	-0.020	-0.044	29.263	-0.003	-0.003	0.000	0.000	0.000
156	I	124	ASP	-1	-0.846	-0.893	34.288	0.000	0.000	0.000	0.000	0.000
157	I	125	VAL	0	0.000	-0.025	33.455	0.001	0.001	0.000	0.000	0.000
158	I	126	VAL	0	-0.032	-0.028	32.630	0.005	0.005	0.000	0.000	0.000
159	I	127	GLY	0	-0.005	-0.005	30.792	0.000	0.000	0.000	0.000	0.000
160	I	128	GLY	0	-0.030	0.010	31.396	-0.006	-0.006	0.000	0.000	0.000
161	I	129	ARG	1	0.934	0.964	30.221	0.058	0.058	0.000	0.000	0.000
162	I	130	TYR	0	-0.062	-0.040	34.042	-0.001	-0.001	0.000	0.000	0.000
163	I	131	GLU	-1	-0.848	-0.914	36.039	-0.051	-0.051	0.000	0.000	0.000
164	I	132	GLU	-1	-0.845	-0.921	38.217	-0.019	-0.019	0.000	0.000	0.000
165	I	133	ARG	1	0.893	0.957	40.628	0.038	0.038	0.000	0.000	0.000
166	I	134	ALA	0	0.035	0.017	42.759	0.001	0.001	0.000	0.000	0.000
167	I	135	GLY	0	-0.008	-0.009	43.765	0.001	0.001	0.000	0.000	0.000
168	I	136	TYR	0	0.003	-0.005	42.551	-0.001	-0.001	0.000	0.000	0.000
169	I	137	HIS	0	0.006	0.000	39.097	0.002	0.002	0.000	0.000	0.000
170	I	138	ALA	0	-0.004	0.005	40.108	-0.001	-0.001	0.000	0.000	0.000
171	I	139	VAL	0	0.015	0.005	35.860	0.001	0.001	0.000	0.000	0.000
172	I	140	GLY	0	0.062	0.028	39.061	0.000	0.000	0.000	0.000	0.000
173	I	141	SER	0	-0.061	-0.037	39.644	-0.001	-0.001	0.000	0.000	0.000
174	I	142	GLY	0	0.092	0.048	42.849	0.000	0.000	0.000	0.000	0.000
175	I	143	SER	0	-0.099	-0.039	41.635	-0.003	-0.003	0.000	0.000	0.000
176	I	144	LEU	0	0.009	-0.004	43.549	-0.002	-0.002	0.000	0.000	0.000
177	I	145	PHE	0	0.050	0.027	46.852	-0.001	-0.001	0.000	0.000	0.000
178	I	146	ALA	0	0.070	0.032	44.733	-0.001	-0.001	0.000	0.000	0.000
179	I	147	LYS	1	0.925	0.963	43.465	0.007	0.007	0.000	0.000	0.000
180	I	148	SER	0	-0.058	-0.031	46.829	-0.002	-0.002	0.000	0.000	0.000
181	I	149	ALA	0	0.041	0.040	49.394	-0.001	-0.001	0.000	0.000	0.000
182	I	150	LEU	0	0.031	0.019	45.254	-0.001	-0.001	0.000	0.000	0.000
183	I	151	LYS	1	0.854	0.931	48.980	0.010	0.010	0.000	0.000	0.000
184	I	152	LYS	1	0.827	0.904	51.215	0.010	0.010	0.000	0.000	0.000
185	I	153	ILE	0	0.036	0.022	49.560	-0.001	-0.001	0.000	0.000	0.000
186	I	154	TYR	0	-0.066	-0.023	45.201	-0.001	-0.001	0.000	0.000	0.000
187	I	155	SER	0	-0.044	-0.019	49.936	0.001	0.001	0.000	0.000	0.000
188	I	156	PRO	0	0.000	-0.022	48.248	-0.001	-0.001	0.000	0.000	0.000
189	I	157	ASP	-1	-0.917	-0.946	46.870	-0.038	-0.038	0.000	0.000	0.000
190	I	158	SER	0	-0.086	-0.041	46.814	0.001	0.001	0.000	0.000	0.000
191	I	159	ASP	-1	-0.867	-0.944	46.204	-0.032	-0.032	0.000	0.000	0.000
192	I	160	GLU	-1	-0.890	-0.951	39.652	-0.043	-0.043	0.000	0.000	0.000
193	I	161	GLU	-1	-0.911	-0.974	43.718	-0.024	-0.024	0.000	0.000	0.000
194	I	162	THR	0	-0.018	-0.009	46.032	0.003	0.003	0.000	0.000	0.000
195	I	163	ALA	0	0.027	0.021	43.882	0.002	0.002	0.000	0.000	0.000
196	I	164	LEU	0	0.044	0.016	40.621	0.002	0.002	0.000	0.000	0.000
197	I	165	ARG	1	0.948	0.979	43.781	0.018	0.018	0.000	0.000	0.000
198	I	166	ALA	0	0.034	0.019	46.866	0.002	0.002	0.000	0.000	0.000
199	I	167	ALA	0	-0.009	-0.003	42.455	0.002	0.002	0.000	0.000	0.000
200	I	168	ILE	0	-0.008	-0.003	43.401	0.003	0.003	0.000	0.000	0.000
201	I	169	GLU	-1	-0.885	-0.943	45.220	-0.010	-0.010	0.000	0.000	0.000
202	I	170	SER	0	-0.029	-0.021	45.413	0.002	0.002	0.000	0.000	0.000
203	I	171	LEU	0	-0.034	-0.032	41.335	0.002	0.002	0.000	0.000	0.000
204	I	172	TYR	0	-0.025	-0.027	45.620	0.003	0.003	0.000	0.000	0.000
205	I	173	ASP	-1	-0.841	-0.916	48.930	-0.005	-0.005	0.000	0.000	0.000
206	I	174	ALA	0	-0.077	-0.042	46.181	0.001	0.001	0.000	0.000	0.000
207	I	175	ALA	0	-0.104	-0.046	47.303	0.002	0.002	0.000	0.000	0.000
208	I	176	ASP	-1	-0.917	-0.925	48.438	0.001	0.001	0.000	0.000	0.000
209	I	177	ASP	-1	-0.941	-0.970	51.165	0.003	0.003	0.000	0.000	0.000
210	I	178	ASP	-1	-0.793	-0.875	45.032	0.012	0.012	0.000	0.000	0.000
211	I	179	SER	0	-0.036	-0.025	47.611	0.001	0.001	0.000	0.000	0.000
212	I	180	ALA	0	-0.087	-0.071	42.771	0.001	0.001	0.000	0.000	0.000
213	I	181	THR	0	-0.039	-0.027	42.587	0.000	0.000	0.000	0.000	0.000
214	I	182	GLY	0	-0.059	-0.051	44.260	0.001	0.001	0.000	0.000	0.000
215	I	183	GLY	0	0.048	0.016	43.997	0.000	0.000	0.000	0.000	0.000
216	I	184	PRO	0	-0.022	-0.003	45.036	0.001	0.001	0.000	0.000	0.000
217	I	185	ASP	-1	-0.818	-0.896	46.393	0.006	0.006	0.000	0.000	0.000
218	I	186	LEU	0	0.035	-0.002	47.978	0.000	0.000	0.000	0.000	0.000
219	I	187	THR	0	-0.067	-0.031	50.190	0.000	0.000	0.000	0.000	0.000
220	I	188	ARG	1	0.814	0.913	46.774	-0.009	-0.009	0.000	0.000	0.000
221	I	189	GLY	0	-0.031	0.002	46.180	0.001	0.001	0.000	0.000	0.000
222	I	190	ILE	0	-0.023	-0.001	41.688	0.001	0.001	0.000	0.000	0.000
223	I	191	TYR	0	0.033	0.006	41.923	-0.001	-0.001	0.000	0.000	0.000
224	I	192	PRO	0	0.006	-0.005	40.175	0.001	0.001	0.000	0.000	0.000
225	I	193	THR	0	0.048	0.042	33.717	0.000	0.000	0.000	0.000	0.000
226	I	194	ALA	0	0.016	-0.004	36.583	0.001	0.001	0.000	0.000	0.000
227	I	195	VAL	0	-0.018	-0.007	31.463	-0.001	-0.001	0.000	0.000	0.000
228	I	196	THR	0	-0.023	0.009	34.686	0.001	0.001	0.000	0.000	0.000
229	I	197	ILE	0	0.016	0.026	31.191	-0.004	-0.004	0.000	0.000	0.000
230	I	198	THR	0	0.002	-0.009	34.402	0.003	0.003	0.000	0.000	0.000
231	I	199	GLN	0	0.021	0.021	34.009	-0.004	-0.004	0.000	0.000	0.000
232	I	200	ALA	0	-0.044	-0.034	33.496	-0.005	-0.005	0.000	0.000	0.000
233	I	201	GLY	0	0.066	0.043	30.650	-0.005	-0.005	0.000	0.000	0.000
234	I	202	ALA	0	-0.056	-0.035	29.236	0.009	0.009	0.000	0.000	0.000
235	I	203	VAL	0	0.015	0.004	30.433	-0.003	-0.003	0.000	0.000	0.000
236	I	204	HIS	0	0.001	-0.003	28.342	0.000	0.000	0.000	0.000	0.000
237	I	205	VAL	0	-0.022	0.005	33.497	0.000	0.000	0.000	0.000	0.000
238	I	206	SER	0	0.038	0.028	36.830	0.002	0.002	0.000	0.000	0.000
239	I	207	GLU	-1	-0.869	-0.955	38.631	-0.007	-0.007	0.000	0.000	0.000
240	I	208	GLU	-1	-0.966	-0.982	40.460	-0.020	-0.020	0.000	0.000	0.000
241	I	209	THR	0	0.031	0.002	41.546	0.001	0.001	0.000	0.000	0.000
242	I	210	THR	0	-0.002	0.005	40.740	0.000	0.000	0.000	0.000	0.000
243	I	211	SER	0	-0.026	-0.030	43.383	0.001	0.001	0.000	0.000	0.000
244	I	212	GLU	-1	-0.904	-0.942	45.871	-0.015	-0.015	0.000	0.000	0.000
245	I	213	LEU	0	0.014	0.000	44.948	0.001	0.001	0.000	0.000	0.000
246	I	214	ALA	0	-0.007	0.002	46.746	0.001	0.001	0.000	0.000	0.000
247	I	215	ARG	1	0.920	0.954	48.074	0.011	0.011	0.000	0.000	0.000
248	I	216	ARG	1	0.831	0.909	51.160	0.018	0.018	0.000	0.000	0.000
249	I	217	ILE	0	-0.050	-0.017	48.453	0.000	0.000	0.000	0.000	0.000
250	I	218	VAL	0	-0.040	-0.016	52.668	0.001	0.001	0.000	0.000	0.000
251	I	219	ALA	0	-0.025	0.003	55.001	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:-49:LEU)