FMO DATABASE

FMODB ID: GN811

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	OptH
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	-3653659.839702
FMO2-HF: Nuclear repulsion	3532486.19245
FMO2-HF: Total energy	-121173.647252
FMO2-MP2: Total energy	-121525.455678

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.
-11.048	-9.956	6.433	-3.361	-4.164	-0.029

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 : -0.035 / q_NPA : -0.024

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	4	ASP	-1	-0.870	-0.948	2.160	-12.849	-11.866	6.434	-3.353	-4.065	-0.029
4	A	5	PRO	0	-0.015	-0.001	5.030	0.925	1.034	-0.001	-0.008	-0.099	0.000
5	A	6	CYS	0	-0.046	-0.007	8.645	0.092	0.092	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.030	-0.011	11.488	0.068	0.068	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.024	0.001	12.239	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.011	0.017	14.288	0.085	0.085	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.061	-0.004	16.757	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.014	-0.015	18.667	0.037	0.037	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.781	-0.839	14.577	-0.681	-0.681	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.035	0.003	17.496	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.103	-0.029	20.018	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.061	0.026	23.278	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.041	-0.033	26.508	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.020	0.005	29.399	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.060	-0.011	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.038	0.002	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.076	-0.026	32.652	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.030	0.009	32.799	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.001	-0.007	23.231	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.018	-0.008	25.868	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.017	0.013	22.707	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.011	-0.013	20.720	0.024	0.024	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.051	-0.013	18.512	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.040	-0.019	15.434	0.046	0.046	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.031	0.008	15.337	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.914	0.946	7.163	1.537	1.537	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.797	-0.911	13.354	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.980	0.994	8.633	0.132	0.132	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.024	-0.003	13.549	0.054	0.054	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.876	-0.936	15.981	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.107	-0.047	13.800	0.059	0.059	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.018	-0.022	13.763	0.026	0.026	0.000	0.000	0.000	0.000
35	A	37	HIS	0	-0.011	0.013	18.171	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.016	0.000	18.933	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.010	-0.001	20.664	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.059	0.026	21.892	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.031	-0.027	23.043	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.042	-0.026	22.418	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.020	0.002	19.729	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.035	-0.011	23.100	0.014	0.014	0.000	0.000	0.000	0.000
43	A	45	TRP	0	-0.006	-0.032	21.943	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.937	0.972	24.610	0.138	0.138	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.030	-0.001	25.256	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.007	0.020	26.912	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.002	-0.015	25.927	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.012	0.010	28.256	0.014	0.014	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.022	-0.025	28.653	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.020	0.002	27.323	0.008	0.008	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.027	0.034	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	LYS	1	1.020	0.991	30.713	0.075	0.075	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.919	-0.959	31.794	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.037	-0.021	32.246	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.067	-0.033	27.727	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.033	0.001	28.644	0.009	0.009	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.006	-0.005	26.095	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.011	0.001	22.829	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.040	0.020	21.831	0.004	0.004	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.891	0.926	19.734	0.153	0.153	0.000	0.000	0.000	0.000
61	A	63	THR	0	0.042	0.011	18.015	0.015	0.015	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.028	-0.016	19.573	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.071	0.053	21.755	0.029	0.029	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.022	-0.004	23.189	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.068	0.037	25.557	0.021	0.021	0.000	0.000	0.000	0.000
66	A	68	THR	0	0.027	0.001	27.575	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.017	0.005	27.139	0.011	0.011	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.007	-0.035	31.780	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.905	-0.961	34.850	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.030	-0.004	30.309	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.071	0.035	34.464	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.058	-0.015	32.048	0.006	0.006	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.064	0.018	32.599	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.049	-0.027	26.556	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.009	0.025	27.194	0.015	0.015	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.031	0.037	21.786	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.022	-0.020	22.737	0.024	0.024	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.009	-0.004	20.361	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	82	ASN	0	0.059	0.030	18.832	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.034	0.025	16.966	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.015	-0.014	20.758	0.016	0.016	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.033	-0.026	18.606	0.010	0.010	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.019	-0.017	21.935	0.010	0.010	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.008	0.008	23.910	0.011	0.011	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.082	-0.041	26.540	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.020	0.035	20.155	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.901	-0.944	22.613	-0.117	-0.117	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.005	-0.012	15.605	0.020	0.020	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.030	-0.038	16.434	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.083	-0.023	14.661	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.045	-0.100	11.592	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.003	0.001	15.704	0.090	0.090	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.006	0.026	17.244	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.011	-0.012	19.803	0.048	0.048	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.029	-0.016	22.865	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.007	0.004	25.541	0.020	0.020	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.020	-0.008	27.701	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.046	0.023	30.908	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.044	-0.021	33.740	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.049	0.046	34.289	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.010	-0.002	34.391	0.009	0.009	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.892	-0.946	37.438	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.950	0.968	40.794	0.092	0.092	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.024	-0.002	40.773	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.975	0.981	43.802	0.084	0.084	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.071	-0.051	47.572	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.029	0.016	45.937	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.034	-0.011	48.976	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	CYS	0	-0.057	-0.020	46.022	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.004	0.001	51.274	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.030	0.012	52.070	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.002	-0.001	53.549	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.741	-0.878	54.721	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.026	-0.010	55.384	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.889	0.946	50.943	0.047	0.047	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.895	0.970	45.776	0.057	0.057	0.000	0.000	0.000	0.000
117	A	120	MET	0	-0.012	0.003	47.377	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.923	0.966	47.338	0.057	0.057	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.751	-0.864	46.450	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	124	TRP	0	-0.021	-0.015	41.094	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.801	-0.872	46.528	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.018	-0.020	43.132	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.065	-0.043	42.684	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.876	0.949	38.829	0.114	0.114	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.783	-0.879	38.205	-0.118	-0.118	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.073	-0.045	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	131	HIS	0	0.001	-0.021	35.022	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.017	-0.003	29.763	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.948	-0.965	28.449	-0.179	-0.179	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.032	-0.029	31.348	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.047	-0.019	29.654	0.012	0.012	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.041	0.010	33.969	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.021	-0.018	34.938	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.008	0.005	37.604	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.837	0.893	35.983	0.114	0.114	0.000	0.000	0.000	0.000
136	A	140	SER	0	0.032	0.018	41.025	0.005	0.005	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.878	-0.937	41.970	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	142	TRP	0	0.087	0.040	44.980	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.006	-0.013	46.468	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.012	-0.014	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	HIS	0	-0.004	0.000	42.406	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.880	0.952	38.160	0.095	0.095	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.047	-0.013	41.376	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.015	0.011	38.310	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.813	-0.878	35.297	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	150	CYS	0	-0.063	-0.023	37.758	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.933	0.970	30.312	0.156	0.156	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.031	0.008	36.731	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	LYS	1	0.894	0.945	36.692	0.079	0.079	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.984	0.978	32.424	0.121	0.121	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.874	-0.926	37.050	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.060	-0.030	40.536	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.048	0.021	39.149	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.011	0.001	40.634	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.038	-0.042	43.138	0.004	0.004	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.052	-0.026	43.111	0.005	0.005	0.000	0.000	0.000	0.000
157	A	162	VAL	0	-0.035	-0.002	42.862	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.847	-0.940	40.307	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	164	TYR	0	0.034	-0.021	43.263	0.005	0.005	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.066	-0.058	45.602	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.031	0.008	49.382	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.010	0.012	50.652	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	TYR	0	-0.016	-0.021	53.253	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	PHE	0	-0.008	-0.017	56.469	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	VAL	0	0.016	0.025	52.350	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.081	-0.058	53.288	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.053	-0.019	47.033	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.818	-0.888	45.913	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.012	-0.027	45.241	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	175	TRP	0	-0.017	-0.015	39.497	0.002	0.002	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.031	0.023	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.945	-0.972	35.230	-0.134	-0.134	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.004	-0.003	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.921	-0.984	29.961	-0.189	-0.189	0.000	0.000	0.000	0.000
175	A	180	ASN	0	0.021	0.016	30.747	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	181	ALA	0	0.033	0.012	26.853	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.034	0.012	28.031	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	183	GLY	0	-0.038	-0.027	30.604	0.008	0.008	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.947	0.989	30.667	0.168	0.168	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.051	-0.021	33.869	0.005	0.005	0.000	0.000	0.000	0.000
181	A	186	THR	0	0.019	0.010	37.568	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	187	SER	0	-0.032	-0.012	40.300	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ASP	-1	-0.903	-0.952	43.853	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	189	HIS	1	0.819	0.903	42.232	0.087	0.087	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.002	0.011	47.060	0.003	0.003	0.000	0.000	0.000	0.000
186	A	191	ASN	0	0.011	-0.007	49.425	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.027	-0.024	50.249	0.003	0.003	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.693	-0.828	53.503	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.019	-0.014	52.444	0.001	0.001	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.039	-0.004	54.953	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	TYR	0	-0.057	-0.030	58.146	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.900	0.957	54.440	0.053	0.053	0.000	0.000	0.000	0.000
193	A	198	VAL	0	0.051	0.026	56.370	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.865	0.973	57.663	0.044	0.044	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.021	-0.013	59.093	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.020	0.000	59.208	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.018	0.002	62.150	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.049	-0.033	65.559	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	HIS	0	0.037	0.016	67.118	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ASN	0	0.005	-0.007	69.217	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.035	-0.012	72.145	0.001	0.001	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.017	-0.007	74.377	0.001	0.001	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.005	0.008	77.979	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.022	-0.018	81.182	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	ASN	0	-0.011	-0.011	84.277	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.031	-0.019	86.535	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.904	-0.960	88.457	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.902	-0.950	91.611	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.015	-0.005	93.391	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.025	-0.028	93.248	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.014	0.004	91.439	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	ILE	0	-0.021	-0.013	87.839	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.031	-0.001	84.260	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.911	0.972	82.502	0.019	0.019	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.023	0.008	77.430	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.070	-0.036	77.996	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	TRP	0	0.040	0.016	71.819	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	THR	0	-0.013	0.000	68.953	0.001	0.001	0.000	0.000	0.000	0.000
219	A	224	ASN	0	-0.011	0.019	68.732	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.039	0.030	63.664	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	SER	0	0.058	-0.006	62.037	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.021	0.029	59.195	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.949	0.980	62.556	0.028	0.028	0.000	0.000	0.000	0.000
224	A	229	SER	0	-0.104	-0.054	62.943	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.036	-0.012	59.712	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.014	-0.006	62.192	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.023	0.020	64.998	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.037	-0.033	65.873	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.933	1.015	68.770	0.035	0.035	0.000	0.000	0.000	0.000
230	A	235	TYR	0	-0.014	-0.066	69.896	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	ASN	0	-0.030	-0.001	71.095	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	237	ILE	0	0.081	0.037	72.897	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	GLN	0	0.010	0.010	73.075	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	TYR	0	0.024	0.007	76.406	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.937	0.988	75.965	0.024	0.024	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.034	0.013	81.199	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.968	0.968	79.065	0.020	0.020	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.901	-0.952	81.693	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.093	-0.021	82.069	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	SER	0	0.019	0.000	79.257	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.038	-0.018	77.464	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	TRP	0	-0.031	-0.019	73.640	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	SER	0	0.002	0.017	77.800	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.030	-0.046	74.327	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.022	0.012	78.420	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	PRO	0	0.039	0.019	78.276	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	PRO	0	-0.015	-0.020	74.708	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.902	-0.946	76.659	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.857	-0.927	78.655	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.109	-0.066	75.370	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.007	-0.007	74.334	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	SER	0	0.012	0.004	73.310	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	THR	0	0.005	0.000	70.825	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.887	0.952	73.122	0.024	0.024	0.000	0.000	0.000	0.000
255	A	260	SER	0	0.020	0.008	74.090	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.021	-0.014	75.749	0.001	0.001	0.000	0.000	0.000	0.000
257	A	262	PHE	0	0.010	0.002	78.859	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.053	0.038	80.940	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	VAL	0	-0.024	0.001	81.803	0.000	0.000	0.000	0.000	0.000	0.000
260	A	265	GLN	0	0.028	-0.004	84.683	0.001	0.001	0.000	0.000	0.000	0.000
261	A	266	ASP	-1	-0.908	-0.939	87.771	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	267	LEU	0	-0.098	-0.045	85.154	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.929	0.950	88.699	0.019	0.019	0.000	0.000	0.000	0.000
264	A	269	PRO	0	0.079	0.038	90.893	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.003	0.015	91.466	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.072	-0.029	87.295	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.910	-0.959	82.982	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.007	-0.006	82.624	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	VAL	0	0.002	0.011	76.562	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	PHE	0	-0.016	-0.030	77.170	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.905	0.962	70.255	0.029	0.029	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.012	-0.005	71.021	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.909	0.967	66.737	0.033	0.033	0.000	0.000	0.000	0.000
274	A	279	CYS	0	-0.021	-0.009	66.830	0.001	0.001	0.000	0.000	0.000	0.000
275	A	280	MET	0	-0.019	-0.001	63.722	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.863	0.940	62.718	0.039	0.039	0.000	0.000	0.000	0.000
277	A	282	GLU	-1	-0.846	-0.966	65.626	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.774	-0.869	65.571	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	284	GLY	0	-0.097	-0.068	66.816	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.893	0.960	62.139	0.038	0.038	0.000	0.000	0.000	0.000
281	A	286	GLY	0	0.052	0.020	59.881	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	TYR	0	-0.105	-0.075	55.016	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	TRP	0	0.023	0.003	61.142	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.004	0.000	62.351	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	ASP	-1	-0.918	-0.957	60.951	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	291	TRP	0	-0.030	-0.039	63.985	0.001	0.001	0.000	0.000	0.000	0.000
287	A	292	SER	0	0.005	0.012	66.672	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.939	-0.961	67.441	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	294	GLU	-1	-0.917	-0.984	69.895	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	295	ALA	0	-0.009	-0.002	73.272	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	SER	0	0.005	-0.013	76.346	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	GLY	0	0.021	0.002	79.859	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	ILE	0	0.004	0.010	83.320	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	THR	0	-0.011	0.016	86.900	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	TYR	0	0.021	0.010	89.710	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.938	-0.970	93.069	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.917	-0.943	96.026	-0.015	-0.015	0.000	0.000	0.000	0.000

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