FMO DATABASE

FMODB ID: N1Z4Q

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	OptAll
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	-3647074.146716
FMO2-HF: Nuclear repulsion	3525897.518121
FMO2-HF: Total energy	-121176.628595
FMO2-MP2: Total energy	-121528.132071

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.
-3.265	-0.904	0.411	-0.834	-1.939	-0.001

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 : -0.008 / q_NPA : -0.023

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	-0.821	-0.895	2.602	-4.727	-2.526	0.412	-0.814	-1.800	-0.001
4	A	5	PRO	0	0.036	0.025	4.523	0.527	0.687	-0.001	-0.020	-0.139	0.000
5	A	6	CYS	0	-0.058	-0.016	8.253	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.037	-0.004	10.942	0.012	0.012	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.030	-0.001	11.632	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.003	0.006	13.863	0.054	0.054	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.033	0.005	16.941	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.029	-0.009	19.241	0.024	0.024	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.830	-0.878	14.787	-0.385	-0.385	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.025	-0.018	17.717	0.024	0.024	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.091	-0.024	20.138	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.042	0.014	23.645	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.017	-0.017	26.830	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.028	-0.022	29.848	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.001	0.018	33.615	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.023	-0.011	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.063	-0.034	33.550	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.012	-0.006	33.599	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.013	0.005	23.930	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.012	-0.018	26.297	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.001	0.026	22.757	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.010	-0.020	20.894	0.016	0.016	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.090	-0.003	18.340	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.016	-0.012	14.963	0.025	0.025	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.046	0.017	14.747	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.793	0.879	6.210	1.230	1.230	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.776	-0.871	12.721	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.998	0.993	9.049	0.223	0.223	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.044	-0.007	13.457	0.045	0.045	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.887	-0.946	15.321	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.084	-0.031	13.315	0.051	0.051	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.013	-0.024	12.933	0.029	0.029	0.000	0.000	0.000	0.000
35	A	37	HIS	0	-0.017	0.002	17.841	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.001	0.018	18.231	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.019	-0.010	20.482	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.043	0.019	21.625	0.006	0.006	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.062	-0.050	22.761	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.029	-0.002	22.471	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.029	-0.011	19.382	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.029	-0.016	22.841	0.008	0.008	0.000	0.000	0.000	0.000
43	A	45	TRP	0	0.006	0.000	21.839	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.835	0.902	24.344	0.035	0.035	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.009	0.002	25.004	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.012	-0.003	27.149	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.003	-0.006	24.991	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.018	0.012	27.982	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.025	-0.028	27.988	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.008	0.026	27.577	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.019	0.020	30.075	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.945	0.936	30.383	0.031	0.031	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.865	-0.925	31.382	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.024	-0.012	31.984	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.053	-0.023	27.411	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.024	-0.009	28.139	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.004	0.006	25.622	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.012	0.015	23.115	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.006	-0.009	22.138	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.871	0.896	19.409	0.123	0.123	0.000	0.000	0.000	0.000
61	A	63	THR	0	0.040	0.022	17.402	0.018	0.018	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.012	0.001	19.018	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.035	0.017	21.299	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.022	-0.025	22.690	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.049	0.030	25.215	0.014	0.014	0.000	0.000	0.000	0.000
66	A	68	THR	0	0.011	0.008	27.456	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.011	0.006	26.971	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.009	-0.026	32.131	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.878	-0.943	35.423	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.021	-0.005	30.609	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.064	0.028	34.879	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.046	-0.022	32.318	0.005	0.005	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.044	0.031	32.633	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.048	-0.025	26.503	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.007	0.014	27.103	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.066	0.051	22.650	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.021	-0.020	23.148	0.013	0.013	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.001	-0.001	20.002	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	82	ASN	0	0.041	0.002	18.425	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.033	0.014	16.484	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.005	0.005	20.625	0.018	0.018	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.041	-0.027	18.421	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.030	-0.007	21.806	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	GLY	0	-0.002	0.002	23.744	0.012	0.012	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.065	-0.032	25.829	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.031	0.033	20.169	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.789	-0.857	21.695	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.025	-0.012	15.261	0.023	0.023	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.065	-0.051	16.111	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.053	-0.013	14.325	0.008	0.008	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.018	-0.046	11.410	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.024	-0.010	15.364	0.056	0.056	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.039	0.035	17.147	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.041	-0.035	19.721	0.032	0.032	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.001	0.021	22.932	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.013	-0.003	24.840	0.012	0.012	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.046	-0.045	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.066	0.030	31.311	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.047	-0.024	34.170	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.064	0.038	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.005	0.010	34.794	0.007	0.007	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.813	-0.891	37.793	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.826	0.891	41.277	0.056	0.056	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.027	-0.003	41.316	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.840	0.905	44.282	0.051	0.051	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.043	-0.047	48.105	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.039	0.014	46.562	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.017	0.000	49.648	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	CYS	0	-0.028	-0.011	47.095	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.010	0.001	52.186	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.037	0.014	52.907	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.021	0.020	54.492	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.725	-0.857	55.662	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.003	0.001	56.573	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.878	0.940	52.029	0.025	0.025	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.860	0.932	47.090	0.036	0.036	0.000	0.000	0.000	0.000
117	A	120	MET	0	-0.011	0.006	48.432	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.831	0.904	48.347	0.033	0.033	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.735	-0.837	47.170	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	124	TRP	0	-0.014	-0.015	41.601	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.828	-0.892	46.745	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.003	-0.013	43.796	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.037	-0.027	42.997	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.848	0.923	39.084	0.072	0.072	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.829	-0.903	38.499	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.075	-0.055	35.692	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	HIS	0	0.016	-0.011	35.126	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.006	0.013	29.725	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.942	-0.958	29.308	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.038	-0.018	31.619	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.024	-0.009	30.370	0.008	0.008	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.060	0.019	34.485	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.012	-0.016	35.944	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.007	0.012	38.536	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.820	0.911	36.182	0.083	0.083	0.000	0.000	0.000	0.000
136	A	140	SER	0	0.001	-0.001	41.678	0.004	0.004	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.862	-0.934	42.191	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	142	TRP	0	0.064	0.024	45.529	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.003	-0.009	46.863	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.028	-0.016	47.388	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	HIS	0	-0.007	-0.001	43.126	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.857	0.937	38.436	0.068	0.068	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.027	-0.003	41.871	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.018	0.007	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.820	-0.908	36.675	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	150	CYS	0	-0.074	-0.029	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.908	0.950	31.332	0.095	0.095	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.030	0.010	37.667	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	LYS	1	0.901	0.954	37.412	0.044	0.044	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.897	0.916	33.295	0.056	0.056	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.804	-0.883	37.422	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.040	-0.025	40.808	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.026	0.022	39.220	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.015	0.002	40.992	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.005	-0.026	43.751	0.002	0.002	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.036	-0.023	44.150	0.003	0.003	0.000	0.000	0.000	0.000
157	A	162	VAL	0	-0.032	-0.008	43.866	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.808	-0.909	41.321	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	164	TYR	0	0.039	0.012	43.921	0.004	0.004	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.054	-0.046	46.178	0.001	0.001	0.000	0.000	0.000	0.000
161	A	166	THR	0	0.019	0.002	49.999	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.003	0.010	51.737	0.001	0.001	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.002	-0.007	54.058	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	PHE	0	-0.007	-0.016	57.208	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	VAL	0	-0.013	-0.001	53.250	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.080	-0.043	54.151	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.065	-0.020	47.500	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.767	-0.854	46.642	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.016	-0.033	46.246	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	175	TRP	0	-0.012	-0.011	40.249	0.001	0.001	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.037	0.018	41.159	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.821	-0.887	34.798	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.005	-0.010	37.117	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.857	-0.929	30.740	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	180	ASN	0	0.011	-0.001	30.946	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	ALA	0	0.036	0.014	26.848	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.015	0.023	28.424	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	183	GLY	0	-0.024	-0.015	31.150	0.003	0.003	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.807	0.893	31.540	0.115	0.115	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.031	-0.007	34.395	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	THR	0	-0.006	-0.014	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	187	SER	0	-0.005	-0.011	40.884	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ASP	-1	-0.825	-0.894	44.502	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	189	HIS	1	0.813	0.901	43.133	0.060	0.060	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.002	0.012	48.022	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	ASN	0	0.004	-0.010	50.166	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	PHE	0	0.001	-0.008	51.147	0.002	0.002	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.726	-0.850	54.207	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.011	-0.012	53.006	0.001	0.001	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.005	0.005	55.664	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	TYR	0	-0.026	-0.010	58.982	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.847	0.925	54.884	0.033	0.033	0.000	0.000	0.000	0.000
193	A	198	VAL	0	0.024	0.021	57.329	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.772	0.887	58.549	0.024	0.024	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.025	-0.016	59.827	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.036	-0.034	59.765	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.007	0.009	63.071	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.036	-0.027	66.643	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	HIS	0	0.033	0.013	66.977	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	ASN	0	-0.005	-0.022	70.332	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.028	0.007	73.091	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.015	-0.006	75.207	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.011	-0.015	78.777	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.009	-0.005	82.202	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	ASN	0	0.016	0.010	85.448	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.038	-0.028	87.300	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.903	-0.961	89.363	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.873	-0.911	92.679	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.023	-0.025	94.246	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.039	-0.040	93.910	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.015	0.008	92.495	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	ILE	0	-0.019	-0.003	88.819	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.026	-0.009	85.424	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.915	0.979	83.358	0.011	0.011	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.025	0.019	78.443	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.013	-0.029	79.090	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	TRP	0	-0.007	-0.001	72.796	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	THR	0	-0.012	0.004	69.890	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.012	0.011	70.001	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.096	0.053	64.717	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	SER	0	0.012	-0.002	62.677	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.017	0.013	59.959	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.858	0.921	63.386	0.017	0.017	0.000	0.000	0.000	0.000
224	A	229	SER	0	-0.072	-0.039	63.638	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.062	-0.022	60.366	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.018	-0.011	63.172	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.002	0.009	65.869	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.037	-0.030	66.750	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.870	0.940	69.850	0.022	0.022	0.000	0.000	0.000	0.000
230	A	235	TYR	0	-0.012	-0.049	70.562	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	ASN	0	-0.046	-0.012	72.131	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ILE	0	0.081	0.037	73.609	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	GLN	0	-0.015	0.000	73.538	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	TYR	0	0.017	-0.003	76.973	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.875	0.950	77.465	0.012	0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.027	-0.009	82.042	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.794	0.872	80.760	0.009	0.009	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.843	-0.911	81.841	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.035	0.006	83.067	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	SER	0	0.032	0.006	79.698	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.047	-0.024	78.164	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	TRP	0	-0.038	-0.016	75.160	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	SER	0	0.014	0.026	78.633	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.023	-0.037	74.902	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.003	0.018	79.208	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	PRO	0	0.045	0.024	78.861	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	PRO	0	-0.027	-0.021	75.084	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.881	-0.943	76.985	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.860	-0.925	79.267	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.090	-0.058	76.090	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.029	0.018	74.995	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	SER	0	-0.012	-0.018	73.936	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	THR	0	0.023	0.014	71.650	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.889	0.950	73.952	0.015	0.015	0.000	0.000	0.000	0.000
255	A	260	SER	0	0.029	0.018	75.119	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.018	-0.004	76.630	0.001	0.001	0.000	0.000	0.000	0.000
257	A	262	PHE	0	-0.004	-0.014	79.823	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.036	0.035	81.905	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	VAL	0	-0.046	-0.016	82.603	0.000	0.000	0.000	0.000	0.000	0.000
260	A	265	GLN	0	0.026	0.004	85.568	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	ASP	-1	-0.912	-0.958	88.564	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	267	LEU	0	-0.062	-0.012	86.194	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.901	0.935	90.061	0.010	0.010	0.000	0.000	0.000	0.000
264	A	269	PRO	0	0.101	0.053	91.984	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	PHE	0	-0.038	-0.008	93.074	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.055	-0.020	88.189	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.788	-0.873	83.456	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.016	-0.017	83.739	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	VAL	0	-0.020	-0.003	77.591	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	PHE	0	0.022	-0.004	78.249	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.847	0.928	72.240	0.015	0.015	0.000	0.000	0.000	0.000
272	A	277	ILE	0	0.000	0.002	71.867	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.892	0.964	67.843	0.019	0.019	0.000	0.000	0.000	0.000
274	A	279	CYS	0	-0.039	-0.023	67.330	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	MET	0	0.004	0.012	64.996	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.870	0.935	63.680	0.025	0.025	0.000	0.000	0.000	0.000
277	A	282	GLU	-1	-0.726	-0.852	66.612	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.769	-0.880	66.691	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	284	GLY	0	-0.090	-0.041	67.554	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.846	0.921	62.947	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	GLY	0	0.041	0.009	61.026	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	TYR	0	-0.082	-0.051	55.930	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	TRP	0	-0.005	-0.005	62.111	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	SER	0	0.000	-0.006	63.139	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	ASP	-1	-0.815	-0.897	61.961	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	291	TRP	0	0.009	-0.005	64.911	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.024	-0.027	67.452	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.921	-0.949	67.998	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	GLU	-1	-0.859	-0.929	70.840	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	295	ALA	0	-0.002	0.008	74.131	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	SER	0	0.001	-0.021	77.221	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	GLY	0	0.008	0.007	80.829	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	ILE	0	-0.009	-0.005	84.421	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.024	0.019	88.074	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.023	-0.033	90.782	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.944	-0.969	94.172	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.901	-0.921	97.238	-0.008	-0.008	0.000	0.000	0.000	0.000

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