FMO DATABASE

FMODB ID: 82GLY

Calculation Name: 1I1R-A-Xray372

Preferred Name: Interleukin-6 receptor subunit beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1I1R

Chain ID: A

ChEMBL ID: CHEMBL3124734

UniProt ID: P40189

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3652699.757027
FMO2-HF: Nuclear repulsion	3531524.100158
FMO2-HF: Total energy	-121175.656869
FMO2-MP2: Total energy	-121527.285155

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)

Summations of interaction energy for fragment #1(A:2: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.
-4.361	-2.036	0.118	-0.735	-1.709	0

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.021

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	A	4	ASP	-1	-0.887	-0.949	2.873	-5.643	-3.437	0.119	-0.725	-1.601
4	A	5	PRO	0	0.052	0.029	4.975	0.548	0.667	-0.001	-0.010	-0.108
5	A	6	CYS	0	-0.054	0.003	8.603	0.052	0.052	0.000	0.000	0.000
6	A	7	GLY	0	0.046	-0.002	11.462	0.032	0.032	0.000	0.000	0.000
7	A	8	TYR	0	-0.024	0.004	12.453	-0.076	-0.076	0.000	0.000	0.000
8	A	9	ILE	0	0.000	0.013	14.423	0.057	0.057	0.000	0.000	0.000
9	A	10	SER	0	-0.050	0.001	17.182	-0.041	-0.041	0.000	0.000	0.000
10	A	11	PRO	0	0.019	-0.015	19.167	0.028	0.028	0.000	0.000	0.000
11	A	12	GLU	-1	-0.841	-0.915	14.892	-0.474	-0.474	0.000	0.000	0.000
12	A	13	SER	0	0.045	0.017	17.863	0.014	0.014	0.000	0.000	0.000
13	A	14	PRO	0	-0.098	-0.028	20.356	0.008	0.008	0.000	0.000	0.000
14	A	15	VAL	0	0.051	0.020	23.770	0.009	0.009	0.000	0.000	0.000
15	A	16	VAL	0	-0.026	-0.028	26.985	-0.002	-0.002	0.000	0.000	0.000
16	A	17	GLN	0	0.007	0.001	29.943	0.003	0.003	0.000	0.000	0.000
17	A	18	LEU	0	-0.031	-0.005	33.665	0.000	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.001	-0.012	35.813	-0.001	-0.001	0.000	0.000	0.000
19	A	20	SER	0	-0.075	-0.026	33.237	-0.001	-0.001	0.000	0.000	0.000
20	A	21	ASN	0	0.013	-0.009	33.335	0.005	0.005	0.000	0.000	0.000
21	A	22	PHE	0	0.002	-0.005	23.724	-0.006	-0.006	0.000	0.000	0.000
22	A	23	THR	0	-0.017	-0.014	26.510	0.008	0.008	0.000	0.000	0.000
23	A	24	ALA	0	-0.012	0.018	22.970	-0.015	-0.015	0.000	0.000	0.000
24	A	25	VAL	0	0.006	-0.020	21.307	0.018	0.018	0.000	0.000	0.000
25	A	26	CYS	0	-0.072	-0.013	18.685	-0.017	-0.017	0.000	0.000	0.000
26	A	27	VAL	0	-0.033	-0.018	15.526	0.031	0.031	0.000	0.000	0.000
27	A	28	LEU	0	0.035	0.013	15.323	-0.046	-0.046	0.000	0.000	0.000
28	A	29	LYS	1	0.833	0.900	6.965	1.139	1.139	0.000	0.000	0.000
29	A	30	GLU	-1	-0.766	-0.867	13.356	-0.120	-0.120	0.000	0.000	0.000
30	A	31	LYS	1	0.997	0.999	8.760	0.145	0.145	0.000	0.000	0.000
31	A	33	MET	0	-0.028	-0.002	13.549	0.043	0.043	0.000	0.000	0.000
32	A	34	ASP	-1	-0.887	-0.940	15.952	-0.050	-0.050	0.000	0.000	0.000
33	A	35	TYR	0	-0.089	-0.042	13.719	0.048	0.048	0.000	0.000	0.000
34	A	36	PHE	0	-0.010	-0.023	13.516	0.025	0.025	0.000	0.000	0.000
35	A	37	HIS	0	-0.030	0.008	18.150	-0.010	-0.010	0.000	0.000	0.000
36	A	38	VAL	0	-0.026	-0.006	18.846	0.000	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.022	-0.004	20.663	-0.013	-0.013	0.000	0.000	0.000
38	A	40	ALA	0	0.070	0.041	21.886	0.006	0.006	0.000	0.000	0.000
39	A	41	ASN	0	-0.054	-0.043	23.029	0.001	0.001	0.000	0.000	0.000
40	A	42	TYR	0	-0.055	-0.027	22.463	0.006	0.006	0.000	0.000	0.000
41	A	43	ILE	0	-0.021	0.001	19.443	0.003	0.003	0.000	0.000	0.000
42	A	44	VAL	0	-0.023	-0.013	23.071	0.009	0.009	0.000	0.000	0.000
43	A	45	TRP	0	0.005	-0.012	22.040	-0.019	-0.019	0.000	0.000	0.000
44	A	46	LYS	1	0.862	0.927	24.712	0.066	0.066	0.000	0.000	0.000
45	A	47	THR	0	0.041	0.014	25.360	-0.016	-0.016	0.000	0.000	0.000
46	A	48	ASN	0	0.002	0.009	27.002	0.004	0.004	0.000	0.000	0.000
47	A	49	HIS	0	-0.012	-0.015	25.438	0.012	0.012	0.000	0.000	0.000
48	A	50	PHE	0	-0.004	0.016	28.383	0.010	0.010	0.000	0.000	0.000
49	A	51	THR	0	-0.029	-0.032	28.375	-0.009	-0.009	0.000	0.000	0.000
50	A	52	ILE	0	0.001	0.006	27.780	0.004	0.004	0.000	0.000	0.000
51	A	53	PRO	0	0.012	0.019	30.434	0.001	0.001	0.000	0.000	0.000
52	A	54	LYS	1	0.957	0.943	30.719	0.043	0.043	0.000	0.000	0.000
53	A	55	GLU	-1	-0.861	-0.918	31.761	-0.055	-0.055	0.000	0.000	0.000
54	A	56	GLN	0	-0.035	-0.018	32.351	0.003	0.003	0.000	0.000	0.000
55	A	57	TYR	0	-0.067	-0.029	27.732	-0.010	-0.010	0.000	0.000	0.000
56	A	58	THR	0	-0.009	0.007	28.649	0.009	0.009	0.000	0.000	0.000
57	A	59	ILE	0	-0.022	-0.015	26.093	-0.012	-0.012	0.000	0.000	0.000
58	A	60	ILE	0	0.001	0.009	23.195	0.005	0.005	0.000	0.000	0.000
59	A	61	ASN	0	0.026	0.002	22.323	0.000	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.859	0.891	19.650	0.121	0.121	0.000	0.000	0.000
61	A	63	THR	0	0.028	0.011	17.850	0.015	0.015	0.000	0.000	0.000
62	A	64	ALA	0	-0.011	-0.006	19.672	-0.021	-0.021	0.000	0.000	0.000
63	A	65	SER	0	0.064	0.045	21.899	0.020	0.020	0.000	0.000	0.000
64	A	66	SER	0	-0.014	-0.008	23.347	-0.019	-0.019	0.000	0.000	0.000
65	A	67	VAL	0	0.048	0.030	25.798	0.015	0.015	0.000	0.000	0.000
66	A	68	THR	0	0.029	0.004	27.871	-0.015	-0.015	0.000	0.000	0.000
67	A	69	PHE	0	-0.015	0.010	27.035	0.009	0.009	0.000	0.000	0.000
68	A	70	THR	0	-0.003	-0.023	31.984	-0.005	-0.005	0.000	0.000	0.000
69	A	71	ASP	-1	-0.885	-0.949	35.175	-0.074	-0.074	0.000	0.000	0.000
70	A	72	ILE	0	-0.024	-0.002	30.327	0.003	0.003	0.000	0.000	0.000
71	A	73	ALA	0	0.073	0.033	34.670	0.001	0.001	0.000	0.000	0.000
72	A	74	SER	0	-0.052	-0.010	32.173	0.005	0.005	0.000	0.000	0.000
73	A	75	LEU	0	0.051	0.012	32.656	-0.006	-0.006	0.000	0.000	0.000
74	A	76	ASN	0	-0.036	-0.024	26.525	-0.010	-0.010	0.000	0.000	0.000
75	A	77	ILE	0	-0.008	0.007	26.982	0.012	0.012	0.000	0.000	0.000
76	A	78	GLN	0	0.037	0.041	22.427	-0.002	-0.002	0.000	0.000	0.000
77	A	79	LEU	0	-0.020	-0.016	22.859	0.017	0.017	0.000	0.000	0.000
78	A	80	THR	0	-0.001	-0.005	20.297	-0.021	-0.021	0.000	0.000	0.000
79	A	82	ASN	0	0.039	0.001	18.865	-0.032	-0.032	0.000	0.000	0.000
80	A	83	ILE	0	0.042	0.029	16.702	-0.006	-0.006	0.000	0.000	0.000
81	A	84	LEU	0	-0.034	-0.021	20.726	0.016	0.016	0.000	0.000	0.000
82	A	85	THR	0	-0.039	-0.024	18.521	0.006	0.006	0.000	0.000	0.000
83	A	86	PHE	0	0.040	-0.007	21.909	0.006	0.006	0.000	0.000	0.000
84	A	87	GLY	0	0.008	0.009	23.878	0.011	0.011	0.000	0.000	0.000
85	A	88	GLN	0	-0.081	-0.040	26.538	-0.003	-0.003	0.000	0.000	0.000
86	A	89	LEU	0	0.030	0.038	20.345	0.001	0.001	0.000	0.000	0.000
87	A	90	GLU	-1	-0.794	-0.866	22.577	-0.058	-0.058	0.000	0.000	0.000
88	A	91	GLN	0	-0.010	-0.011	15.406	0.023	0.023	0.000	0.000	0.000
89	A	92	ASN	0	-0.053	-0.042	16.816	-0.034	-0.034	0.000	0.000	0.000
90	A	93	VAL	0	-0.063	-0.016	14.642	-0.005	-0.005	0.000	0.000	0.000
91	A	94	TYR	0	-0.009	-0.043	11.449	-0.088	-0.088	0.000	0.000	0.000
92	A	95	GLY	0	0.000	-0.005	15.806	0.063	0.063	0.000	0.000	0.000
93	A	96	ILE	0	0.013	0.025	17.322	-0.036	-0.036	0.000	0.000	0.000
94	A	97	THR	0	-0.010	-0.009	19.873	0.036	0.036	0.000	0.000	0.000
95	A	98	ILE	0	-0.031	-0.018	22.933	-0.013	-0.013	0.000	0.000	0.000
96	A	99	ILE	0	-0.001	0.004	25.084	0.016	0.016	0.000	0.000	0.000
97	A	100	SER	0	-0.020	-0.007	27.828	-0.003	-0.003	0.000	0.000	0.000
98	A	101	GLY	0	0.054	0.028	31.168	0.004	0.004	0.000	0.000	0.000
99	A	102	LEU	0	-0.048	-0.018	34.074	0.001	0.001	0.000	0.000	0.000
100	A	103	PRO	0	0.062	0.043	34.908	-0.002	-0.002	0.000	0.000	0.000
101	A	104	PRO	0	0.006	0.009	34.983	0.008	0.008	0.000	0.000	0.000
102	A	105	GLU	-1	-0.841	-0.910	38.068	-0.067	-0.067	0.000	0.000	0.000
103	A	106	LYS	1	0.844	0.910	41.411	0.066	0.066	0.000	0.000	0.000
104	A	107	PRO	0	-0.021	-0.001	41.399	0.004	0.004	0.000	0.000	0.000
105	A	108	LYS	1	0.898	0.936	44.401	0.061	0.061	0.000	0.000	0.000
106	A	109	ASN	0	-0.042	-0.037	48.175	0.001	0.001	0.000	0.000	0.000
107	A	110	LEU	0	-0.023	0.018	46.071	0.001	0.001	0.000	0.000	0.000
108	A	111	SER	0	-0.032	-0.009	49.342	0.002	0.002	0.000	0.000	0.000
109	A	112	CYS	0	-0.047	-0.009	46.419	0.000	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.005	0.007	51.636	0.002	0.002	0.000	0.000	0.000
111	A	114	VAL	0	0.037	0.012	52.448	-0.001	-0.001	0.000	0.000	0.000
112	A	115	ASN	0	-0.003	0.008	53.941	0.000	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.718	-0.869	55.111	-0.027	-0.027	0.000	0.000	0.000
114	A	117	GLY	0	-0.019	-0.009	55.768	0.001	0.001	0.000	0.000	0.000
115	A	118	LYS	1	0.889	0.947	51.336	0.033	0.033	0.000	0.000	0.000
116	A	119	LYS	1	0.853	0.925	46.356	0.045	0.045	0.000	0.000	0.000
117	A	120	MET	0	-0.013	-0.001	47.746	0.001	0.001	0.000	0.000	0.000
118	A	121	ARG	1	0.866	0.922	47.731	0.041	0.041	0.000	0.000	0.000
119	A	123	GLU	-1	-0.748	-0.853	46.868	-0.049	-0.049	0.000	0.000	0.000
120	A	124	TRP	0	-0.019	-0.011	41.454	0.000	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.831	-0.890	46.987	-0.052	-0.052	0.000	0.000	0.000
122	A	126	GLY	0	-0.017	-0.021	43.591	-0.003	-0.003	0.000	0.000	0.000
123	A	127	GLY	0	-0.056	-0.037	43.241	0.003	0.003	0.000	0.000	0.000
124	A	128	ARG	1	0.851	0.925	39.258	0.085	0.085	0.000	0.000	0.000
125	A	129	GLU	-1	-0.804	-0.889	38.630	-0.082	-0.082	0.000	0.000	0.000
126	A	130	THR	0	-0.070	-0.045	35.979	-0.001	-0.001	0.000	0.000	0.000
127	A	131	HIS	0	-0.009	-0.024	35.313	-0.006	-0.006	0.000	0.000	0.000
128	A	132	LEU	0	0.000	0.012	30.018	-0.007	-0.007	0.000	0.000	0.000
129	A	133	GLU	-1	-0.948	-0.965	29.327	-0.123	-0.123	0.000	0.000	0.000
130	A	134	THR	0	-0.032	-0.032	31.733	-0.007	-0.007	0.000	0.000	0.000
131	A	135	ASN	0	-0.035	-0.006	30.350	0.007	0.007	0.000	0.000	0.000
132	A	136	PHE	0	0.059	0.016	34.420	0.000	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.027	-0.019	35.437	0.001	0.001	0.000	0.000	0.000
134	A	138	LEU	0	-0.011	0.004	37.963	0.001	0.001	0.000	0.000	0.000
135	A	139	LYS	1	0.828	0.905	35.644	0.096	0.096	0.000	0.000	0.000
136	A	140	SER	0	0.023	0.005	41.286	0.004	0.004	0.000	0.000	0.000
137	A	141	GLU	-1	-0.885	-0.939	41.951	-0.075	-0.075	0.000	0.000	0.000
138	A	142	TRP	0	0.079	0.034	45.146	0.002	0.002	0.000	0.000	0.000
139	A	143	ALA	0	0.002	-0.013	46.570	-0.002	-0.002	0.000	0.000	0.000
140	A	144	THR	0	-0.010	-0.014	46.838	-0.001	-0.001	0.000	0.000	0.000
141	A	145	HIS	0	0.000	0.006	42.409	-0.001	-0.001	0.000	0.000	0.000
142	A	146	LYS	1	0.889	0.952	38.222	0.079	0.079	0.000	0.000	0.000
143	A	147	PHE	0	-0.055	-0.021	41.521	0.001	0.001	0.000	0.000	0.000
144	A	148	ALA	0	0.005	0.007	38.543	-0.004	-0.004	0.000	0.000	0.000
145	A	149	ASP	-1	-0.820	-0.901	35.763	-0.090	-0.090	0.000	0.000	0.000
146	A	150	CYS	0	-0.068	-0.026	38.069	-0.002	-0.002	0.000	0.000	0.000
147	A	151	LYS	1	0.887	0.942	30.828	0.117	0.117	0.000	0.000	0.000
148	A	152	ALA	0	0.030	0.008	37.131	0.003	0.003	0.000	0.000	0.000
149	A	153	LYS	1	0.898	0.948	37.172	0.056	0.056	0.000	0.000	0.000
150	A	154	ARG	1	0.981	0.981	33.195	0.080	0.080	0.000	0.000	0.000
151	A	155	ASP	-1	-0.891	-0.939	37.616	-0.059	-0.059	0.000	0.000	0.000
152	A	156	THR	0	-0.038	-0.023	41.122	0.002	0.002	0.000	0.000	0.000
153	A	157	PRO	0	0.048	0.026	39.603	-0.001	-0.001	0.000	0.000	0.000
154	A	158	THR	0	0.003	-0.004	41.146	-0.003	-0.003	0.000	0.000	0.000
155	A	159	SER	0	-0.006	-0.032	43.617	0.002	0.002	0.000	0.000	0.000
156	A	161	THR	0	-0.056	-0.025	43.533	0.004	0.004	0.000	0.000	0.000
157	A	162	VAL	0	-0.026	-0.003	43.206	-0.002	-0.002	0.000	0.000	0.000
158	A	163	ASP	-1	-0.810	-0.919	40.789	-0.057	-0.057	0.000	0.000	0.000
159	A	164	TYR	0	0.025	0.007	43.534	0.004	0.004	0.000	0.000	0.000
160	A	165	SER	0	-0.051	-0.046	45.883	0.000	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.033	0.012	49.665	-0.002	-0.002	0.000	0.000	0.000
162	A	167	VAL	0	-0.010	0.009	50.979	0.002	0.002	0.000	0.000	0.000
163	A	168	TYR	0	-0.011	-0.020	53.474	-0.001	-0.001	0.000	0.000	0.000
164	A	169	PHE	0	0.000	-0.007	56.695	0.000	0.000	0.000	0.000	0.000
165	A	170	VAL	0	0.000	0.015	52.582	0.000	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.078	-0.042	53.535	0.001	0.001	0.000	0.000	0.000
167	A	172	ILE	0	-0.050	-0.022	47.135	-0.001	-0.001	0.000	0.000	0.000
168	A	173	GLU	-1	-0.787	-0.859	46.282	-0.058	-0.058	0.000	0.000	0.000
169	A	174	VAL	0	-0.019	-0.033	45.657	-0.002	-0.002	0.000	0.000	0.000
170	A	175	TRP	0	0.000	-0.006	39.950	0.002	0.002	0.000	0.000	0.000
171	A	176	VAL	0	0.028	0.024	41.023	-0.002	-0.002	0.000	0.000	0.000
172	A	177	GLU	-1	-0.834	-0.907	34.784	-0.109	-0.109	0.000	0.000	0.000
173	A	178	ALA	0	0.003	-0.002	37.394	0.000	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.846	-0.934	30.782	-0.143	-0.143	0.000	0.000	0.000
175	A	180	ASN	0	0.018	0.005	31.312	-0.004	-0.004	0.000	0.000	0.000
176	A	181	ALA	0	0.030	0.015	27.339	-0.001	-0.001	0.000	0.000	0.000
177	A	182	LEU	0	-0.016	0.019	28.641	-0.006	-0.006	0.000	0.000	0.000
178	A	183	GLY	0	-0.035	-0.027	31.215	0.005	0.005	0.000	0.000	0.000
179	A	184	LYS	1	0.813	0.905	31.523	0.132	0.132	0.000	0.000	0.000
180	A	185	VAL	0	-0.039	-0.015	34.435	0.003	0.003	0.000	0.000	0.000
181	A	186	THR	0	0.008	0.003	38.126	-0.001	-0.001	0.000	0.000	0.000
182	A	187	SER	0	-0.007	0.000	40.847	0.001	0.001	0.000	0.000	0.000
183	A	188	ASP	-1	-0.847	-0.920	44.414	-0.065	-0.065	0.000	0.000	0.000
184	A	189	HIS	1	0.834	0.902	42.732	0.070	0.070	0.000	0.000	0.000
185	A	190	ILE	0	-0.013	0.004	47.507	0.002	0.002	0.000	0.000	0.000
186	A	191	ASN	0	0.008	-0.015	49.675	0.001	0.001	0.000	0.000	0.000
187	A	192	PHE	0	-0.025	-0.020	50.535	0.002	0.002	0.000	0.000	0.000
188	A	193	ASP	-1	-0.690	-0.837	53.726	-0.038	-0.038	0.000	0.000	0.000
189	A	194	PRO	0	0.015	-0.013	52.574	0.001	0.001	0.000	0.000	0.000
190	A	195	VAL	0	-0.045	-0.005	55.223	0.001	0.001	0.000	0.000	0.000
191	A	196	TYR	0	-0.034	-0.019	58.414	0.002	0.002	0.000	0.000	0.000
192	A	197	LYS	1	0.895	0.953	54.789	0.041	0.041	0.000	0.000	0.000
193	A	198	VAL	0	0.040	0.022	56.722	-0.001	-0.001	0.000	0.000	0.000
194	A	199	LYS	1	0.775	0.905	58.115	0.031	0.031	0.000	0.000	0.000
195	A	200	PRO	0	-0.031	-0.016	59.493	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.022	-0.013	59.335	0.000	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.003	0.008	62.572	0.000	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.043	-0.034	65.996	0.000	0.000	0.000	0.000	0.000
199	A	204	HIS	0	0.035	0.017	66.997	0.001	0.001	0.000	0.000	0.000
200	A	205	ASN	0	-0.008	-0.016	69.660	0.000	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.021	-0.005	72.592	0.000	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.029	-0.015	74.833	0.001	0.001	0.000	0.000	0.000
203	A	208	VAL	0	-0.012	0.002	78.438	0.000	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.011	-0.012	81.648	0.000	0.000	0.000	0.000	0.000
205	A	210	ASN	0	-0.003	0.001	84.729	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.027	-0.023	86.923	0.000	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.909	-0.957	88.881	-0.012	-0.012	0.000	0.000	0.000
208	A	213	GLU	-1	-0.878	-0.936	92.031	-0.010	-0.010	0.000	0.000	0.000
209	A	214	LEU	0	-0.024	-0.009	93.823	0.000	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.019	-0.032	93.707	0.000	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.004	-0.005	91.883	0.000	0.000	0.000	0.000	0.000
212	A	217	ILE	0	-0.023	-0.017	88.345	0.000	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.015	0.006	84.772	0.000	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.912	0.972	82.619	0.014	0.014	0.000	0.000	0.000
215	A	220	LEU	0	0.019	0.013	78.158	0.000	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.011	-0.025	78.392	0.000	0.000	0.000	0.000	0.000
217	A	222	TRP	0	-0.017	-0.001	72.259	0.000	0.000	0.000	0.000	0.000
218	A	223	THR	0	-0.015	-0.002	69.482	0.000	0.000	0.000	0.000	0.000
219	A	224	ASN	0	-0.018	0.003	69.267	-0.001	-0.001	0.000	0.000	0.000
220	A	225	PRO	0	0.063	0.037	64.046	0.000	0.000	0.000	0.000	0.000
221	A	226	SER	0	0.032	-0.017	62.461	0.000	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.018	0.024	59.538	0.000	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.933	0.976	62.885	0.021	0.021	0.000	0.000	0.000
224	A	229	SER	0	-0.092	-0.052	63.293	0.000	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.055	-0.021	60.027	0.000	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.003	0.000	62.527	-0.001	-0.001	0.000	0.000	0.000
227	A	232	ILE	0	0.012	0.015	65.283	0.001	0.001	0.000	0.000	0.000
228	A	233	LEU	0	-0.035	-0.025	66.115	-0.001	-0.001	0.000	0.000	0.000
229	A	234	LYS	1	0.889	0.947	69.290	0.026	0.026	0.000	0.000	0.000
230	A	235	TYR	0	-0.007	-0.039	70.271	0.000	0.000	0.000	0.000	0.000
231	A	236	ASN	0	-0.036	-0.005	71.499	-0.001	-0.001	0.000	0.000	0.000
232	A	237	ILE	0	0.078	0.035	73.334	0.000	0.000	0.000	0.000	0.000
233	A	238	GLN	0	0.008	0.006	73.442	0.000	0.000	0.000	0.000	0.000
234	A	239	TYR	0	0.020	0.007	76.877	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.911	0.975	77.060	0.016	0.016	0.000	0.000	0.000
236	A	241	THR	0	0.050	0.019	81.714	0.000	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.813	0.876	80.509	0.013	0.013	0.000	0.000	0.000
238	A	243	ASP	-1	-0.905	-0.957	82.261	-0.013	-0.013	0.000	0.000	0.000
239	A	244	ALA	0	-0.078	-0.015	82.664	0.000	0.000	0.000	0.000	0.000
240	A	245	SER	0	0.019	0.000	79.845	0.000	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.010	-0.006	78.004	-0.001	-0.001	0.000	0.000	0.000
242	A	247	TRP	0	-0.055	-0.026	74.638	0.000	0.000	0.000	0.000	0.000
243	A	248	SER	0	0.003	0.019	78.312	0.000	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.028	-0.044	74.596	-0.001	-0.001	0.000	0.000	0.000
245	A	250	ILE	0	-0.013	0.017	78.871	0.000	0.000	0.000	0.000	0.000
246	A	251	PRO	0	0.050	0.025	78.697	-0.001	-0.001	0.000	0.000	0.000
247	A	252	PRO	0	-0.008	-0.014	75.050	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.901	-0.953	77.028	-0.020	-0.020	0.000	0.000	0.000
249	A	254	ASP	-1	-0.865	-0.927	79.011	-0.017	-0.017	0.000	0.000	0.000
250	A	255	THR	0	-0.104	-0.065	75.871	0.000	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.004	0.000	74.681	-0.001	-0.001	0.000	0.000	0.000
252	A	257	SER	0	0.010	-0.002	73.619	-0.001	-0.001	0.000	0.000	0.000
253	A	258	THR	0	-0.001	0.000	71.129	0.000	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.891	0.951	73.447	0.018	0.018	0.000	0.000	0.000
255	A	260	SER	0	0.015	0.016	74.453	-0.001	-0.001	0.000	0.000	0.000
256	A	261	SER	0	-0.009	-0.010	76.119	0.001	0.001	0.000	0.000	0.000
257	A	262	PHE	0	0.003	-0.004	79.246	-0.001	-0.001	0.000	0.000	0.000
258	A	263	THR	0	0.031	0.032	81.338	0.000	0.000	0.000	0.000	0.000
259	A	264	VAL	0	-0.019	-0.001	82.223	0.000	0.000	0.000	0.000	0.000
260	A	265	GLN	0	0.030	0.002	85.117	0.000	0.000	0.000	0.000	0.000
261	A	266	ASP	-1	-0.912	-0.945	88.220	-0.014	-0.014	0.000	0.000	0.000
262	A	267	LEU	0	-0.082	-0.027	85.732	0.000	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.918	0.946	89.742	0.013	0.013	0.000	0.000	0.000
264	A	269	PRO	0	0.087	0.039	91.395	0.000	0.000	0.000	0.000	0.000
265	A	270	PHE	0	-0.001	0.008	92.449	0.000	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.080	-0.029	87.861	0.000	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.783	-0.876	83.077	-0.013	-0.013	0.000	0.000	0.000
268	A	273	TYR	0	-0.011	-0.015	83.156	0.000	0.000	0.000	0.000	0.000
269	A	274	VAL	0	-0.004	0.007	77.101	0.000	0.000	0.000	0.000	0.000
270	A	275	PHE	0	-0.006	-0.026	77.661	0.000	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.902	0.966	71.365	0.020	0.020	0.000	0.000	0.000
272	A	277	ILE	0	-0.009	0.003	71.669	0.000	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.897	0.958	67.344	0.024	0.024	0.000	0.000	0.000
274	A	279	CYS	0	-0.023	-0.015	66.935	0.000	0.000	0.000	0.000	0.000
275	A	280	MET	0	-0.003	0.007	64.219	-0.001	-0.001	0.000	0.000	0.000
276	A	281	LYS	1	0.834	0.914	63.265	0.030	0.030	0.000	0.000	0.000
277	A	282	GLU	-1	-0.707	-0.878	65.955	-0.027	-0.027	0.000	0.000	0.000
278	A	283	ASP	-1	-0.782	-0.871	65.957	-0.029	-0.029	0.000	0.000	0.000
279	A	284	GLY	0	-0.110	-0.051	67.153	0.000	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.843	0.930	62.419	0.030	0.030	0.000	0.000	0.000
281	A	286	GLY	0	0.051	0.023	60.226	0.000	0.000	0.000	0.000	0.000
282	A	287	TYR	0	-0.103	-0.082	55.373	0.000	0.000	0.000	0.000	0.000
283	A	288	TRP	0	0.011	0.000	61.535	0.001	0.001	0.000	0.000	0.000
284	A	289	SER	0	0.005	0.007	62.787	-0.001	-0.001	0.000	0.000	0.000
285	A	290	ASP	-1	-0.824	-0.901	61.285	-0.028	-0.028	0.000	0.000	0.000
286	A	291	TRP	0	-0.007	-0.019	64.458	0.000	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.002	0.004	67.162	0.000	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.938	-0.958	67.837	-0.019	-0.019	0.000	0.000	0.000
289	A	294	GLU	-1	-0.879	-0.972	70.398	-0.018	-0.018	0.000	0.000	0.000
290	A	295	ALA	0	-0.010	0.000	73.785	0.000	0.000	0.000	0.000	0.000
291	A	296	SER	0	0.012	-0.007	76.848	0.000	0.000	0.000	0.000	0.000
292	A	297	GLY	0	0.021	0.009	80.372	0.000	0.000	0.000	0.000	0.000
293	A	298	ILE	0	-0.009	0.001	83.822	0.000	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.010	0.023	87.409	0.000	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.006	-0.012	90.202	0.000	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.947	-0.969	93.561	-0.009	-0.009	0.000	0.000	0.000
297	A	302	ASP	-1	-0.909	-0.931	96.532	-0.010	-0.010	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)