FMO DATABASE

FMODB ID: N3M8Q

Calculation Name: 1I1R-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3661208.524931
FMO2-HF: Nuclear repulsion	3539864.081999
FMO2-HF: Total energy	-121344.442933
FMO2-MP2: Total energy	-121696.754606

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:1:ACE )

Summations of interaction energy for fragment #1(A:1:ACE )

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.
-1.109	0.587	-0.003	-0.838	-0.854	-0.003

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.027

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	LEU	0	-0.034	0.005	3.847	-0.126	1.570	-0.003	-0.838	-0.854	-0.003
4	A	4	ASP	-1	-0.862	-0.941	5.386	-1.126	-1.126	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.017	-0.003	7.276	0.265	0.265	0.000	0.000	0.000	0.000
6	A	32	CYS	0	-0.043	-0.006	10.436	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.027	-0.011	12.909	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.027	-0.001	15.151	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.014	0.018	17.557	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.059	-0.004	21.146	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.014	-0.016	23.241	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.781	-0.838	19.500	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.034	0.002	22.649	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.105	-0.030	25.115	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.063	0.027	28.538	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.044	-0.034	31.874	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.022	0.004	34.683	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.060	-0.010	38.434	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.039	0.002	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.076	-0.026	37.658	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.029	0.009	37.180	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.002	-0.007	27.769	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.018	-0.008	29.889	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.019	0.012	26.394	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.014	-0.013	24.069	0.008	0.008	0.000	0.000	0.000	0.000
26	A	81	CYS	0	-0.053	-0.016	20.948	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.035	-0.017	18.430	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.022	0.003	17.195	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.915	0.946	10.094	0.232	0.232	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.798	-0.911	15.102	0.067	0.067	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.981	0.995	8.058	-0.384	-0.384	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.022	-0.002	13.814	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.874	-0.935	15.461	0.135	0.135	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.111	-0.048	13.123	0.034	0.034	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.019	-0.023	14.078	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.009	0.014	17.981	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.018	0.000	19.137	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.011	-0.002	21.075	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.062	0.028	22.745	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.034	-0.028	24.478	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.041	-0.026	23.169	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.023	0.001	21.302	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.032	-0.011	24.509	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	TRP	0	-0.005	-0.032	24.974	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.935	0.972	26.440	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.032	-0.001	27.932	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.007	0.020	29.903	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.005	-0.015	27.825	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.010	0.011	30.464	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.020	-0.025	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.020	0.001	29.993	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.024	0.032	32.229	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	LYS	1	1.020	0.992	32.030	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.918	-0.958	33.420	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.037	-0.021	34.555	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.069	-0.033	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.030	0.002	30.944	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.005	-0.005	27.982	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.013	0.001	26.038	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.040	0.019	24.689	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.893	0.927	20.968	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.040	0.011	20.075	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.027	-0.016	21.660	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.073	0.052	24.121	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.023	-0.004	25.869	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.069	0.037	28.423	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.023	-0.001	30.986	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.013	0.006	30.504	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.005	-0.035	35.467	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.907	-0.962	38.850	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.032	-0.004	34.577	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.075	0.036	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.061	-0.016	35.868	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.066	0.019	36.819	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.048	-0.025	30.773	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.009	0.024	30.741	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.031	0.038	24.828	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.019	-0.019	26.191	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.014	-0.005	22.616	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	82	ASN	0	0.061	0.031	20.744	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.031	0.024	17.685	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.010	-0.013	21.651	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.034	-0.026	18.806	0.006	0.006	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.020	-0.016	22.167	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.008	0.008	23.833	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.084	-0.041	26.505	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.020	0.035	20.358	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.901	-0.943	23.145	0.024	0.024	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.005	-0.012	15.908	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.030	-0.038	18.497	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.086	-0.024	16.482	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.045	-0.100	15.492	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.008	0.002	18.509	0.020	0.020	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.006	0.025	21.078	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.010	-0.012	23.795	0.012	0.012	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.035	-0.018	27.042	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.012	0.006	29.876	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.022	-0.008	32.388	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.049	0.024	35.806	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.052	-0.025	38.900	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.053	0.047	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.013	0.000	40.445	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.888	-0.945	43.452	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.946	0.967	46.954	0.035	0.035	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.025	-0.001	47.049	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.975	0.981	49.999	0.031	0.031	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.070	-0.052	53.792	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.029	0.017	52.201	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.032	-0.011	55.131	0.001	0.001	0.000	0.000	0.000	0.000
110	A	122	CYS	0	-0.059	-0.021	52.221	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.003	0.002	57.492	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.027	0.010	58.226	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.004	-0.001	59.629	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.738	-0.876	60.754	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.027	-0.010	61.310	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.890	0.946	56.897	0.027	0.027	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.891	0.969	51.782	0.036	0.036	0.000	0.000	0.000	0.000
118	A	120	MET	0	-0.010	0.004	53.685	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.925	0.968	53.441	0.028	0.028	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.752	-0.865	52.529	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	124	TRP	0	-0.021	-0.015	47.094	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.798	-0.872	52.416	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.022	-0.021	48.870	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.065	-0.043	48.555	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.876	0.948	44.666	0.037	0.037	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.783	-0.879	43.281	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.068	-0.043	41.161	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	HIS	0	-0.002	-0.023	39.987	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.018	-0.003	35.095	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.948	-0.965	34.016	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.035	-0.030	36.969	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.048	-0.020	35.635	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.044	0.012	39.928	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.021	-0.018	41.160	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.009	0.005	43.836	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.834	0.892	42.408	0.055	0.055	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.035	0.019	47.415	0.003	0.003	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.879	-0.938	48.427	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	142	TRP	0	0.088	0.039	51.428	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.008	-0.012	52.914	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.014	-0.013	53.217	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.003	-0.001	48.719	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.878	0.951	44.616	0.051	0.051	0.000	0.000	0.000	0.000
144	A	147	PHE	0	-0.045	-0.013	47.763	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.013	0.010	44.593	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.812	-0.877	41.705	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	160	CYS	0	-0.065	-0.025	44.029	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.938	0.972	36.466	0.071	0.071	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.026	0.007	42.860	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.896	0.945	42.582	0.042	0.042	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.983	0.977	37.764	0.057	0.057	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.874	-0.926	42.515	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.061	-0.031	45.826	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.049	0.022	44.795	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.006	0.000	46.378	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.038	-0.041	49.018	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.046	-0.024	49.155	0.003	0.003	0.000	0.000	0.000	0.000
158	A	162	VAL	0	-0.037	-0.003	49.050	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.847	-0.939	46.423	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	164	TYR	0	0.033	-0.021	49.389	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.066	-0.057	51.786	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	THR	0	0.031	0.008	55.552	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	VAL	0	-0.008	0.013	56.950	0.001	0.001	0.000	0.000	0.000	0.000
164	A	168	TYR	0	-0.016	-0.021	59.568	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.011	-0.018	62.817	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.016	0.026	58.761	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ASN	0	-0.081	-0.059	59.743	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.051	-0.018	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.820	-0.888	52.416	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.009	-0.027	51.596	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.016	-0.014	46.009	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.024	0.021	46.525	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.945	-0.973	41.616	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.000	-0.003	43.066	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.915	-0.982	36.422	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	180	ASN	0	0.021	0.015	36.715	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.032	0.013	32.704	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.037	0.012	34.148	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.036	-0.026	36.638	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.948	0.990	37.374	0.068	0.068	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.047	-0.020	40.371	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	THR	0	0.013	0.007	44.103	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	SER	0	-0.034	-0.013	46.838	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.900	-0.950	50.315	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	189	HIS	1	0.819	0.903	48.863	0.040	0.040	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.003	0.010	53.610	0.002	0.002	0.000	0.000	0.000	0.000
187	A	191	ASN	0	0.012	-0.006	55.841	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	PHE	0	-0.026	-0.024	56.604	0.002	0.002	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.693	-0.829	59.925	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.016	-0.015	58.816	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.037	-0.003	61.309	0.001	0.001	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.057	-0.030	64.509	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.902	0.957	60.757	0.026	0.026	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.052	0.026	62.590	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.864	0.973	63.713	0.023	0.023	0.000	0.000	0.000	0.000
196	A	200	PRO	0	-0.023	-0.014	65.141	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	ASN	0	0.018	0.000	65.025	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	PRO	0	-0.019	0.002	68.056	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.050	-0.033	71.413	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	HIS	0	0.038	0.015	72.763	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	ASN	0	0.008	-0.006	74.885	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.037	-0.011	77.704	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	SER	0	-0.015	-0.007	79.996	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.006	0.008	83.540	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.021	-0.019	86.759	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.010	-0.011	89.868	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	SER	0	-0.033	-0.020	92.312	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.906	-0.961	94.196	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.899	-0.949	97.416	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.016	-0.005	99.192	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.024	-0.026	98.928	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	SER	0	0.014	0.005	97.169	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.022	-0.013	93.685	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.031	-0.001	89.895	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.915	0.973	88.402	0.012	0.012	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.016	0.006	83.273	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.066	-0.035	83.823	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	TRP	0	0.042	0.017	77.735	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.013	-0.001	74.768	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ASN	0	-0.013	0.018	74.783	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	PRO	0	0.042	0.031	69.666	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	SER	0	0.060	-0.006	68.011	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.021	0.029	65.331	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.947	0.980	68.674	0.019	0.019	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.102	-0.052	69.074	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	VAL	0	-0.036	-0.012	65.939	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.018	-0.008	68.464	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	ILE	0	0.026	0.021	71.276	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.035	-0.032	72.017	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.932	1.015	74.978	0.018	0.018	0.000	0.000	0.000	0.000
231	A	235	TYR	0	-0.013	-0.066	76.036	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.028	-0.001	77.100	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.077	0.035	78.859	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLN	0	0.008	0.010	78.909	0.000	0.000	0.000	0.000	0.000	0.000
235	A	239	TYR	0	0.027	0.008	82.233	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.935	0.987	81.305	0.012	0.012	0.000	0.000	0.000	0.000
237	A	241	THR	0	0.036	0.014	86.783	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.967	0.968	84.168	0.011	0.011	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.903	-0.952	86.886	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.092	-0.021	87.512	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	SER	0	0.020	0.000	84.534	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.039	-0.018	82.965	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	TRP	0	-0.034	-0.020	79.128	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	SER	0	0.004	0.017	83.456	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.027	-0.046	80.273	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.025	0.010	84.382	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	PRO	0	0.041	0.020	84.315	0.000	0.000	0.000	0.000	0.000	0.000
248	A	252	PRO	0	-0.012	-0.019	80.856	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.906	-0.947	82.822	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.858	-0.927	84.869	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	255	THR	0	-0.112	-0.068	81.504	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	ALA	0	-0.001	-0.004	80.556	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	SER	0	0.009	0.002	79.566	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	THR	0	0.005	0.001	77.045	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	ARG	1	0.889	0.952	79.315	0.014	0.014	0.000	0.000	0.000	0.000
256	A	260	SER	0	0.016	0.007	80.160	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.019	-0.014	81.762	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	PHE	0	0.010	0.002	84.842	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	THR	0	0.054	0.038	86.947	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.025	0.000	87.666	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	GLN	0	0.029	-0.003	90.604	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.908	-0.939	93.677	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.097	-0.045	90.904	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	LYS	1	0.928	0.949	94.223	0.010	0.010	0.000	0.000	0.000	0.000
265	A	269	PRO	0	0.083	0.039	96.460	0.000	0.000	0.000	0.000	0.000	0.000
266	A	270	PHE	0	0.002	0.016	96.686	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.075	-0.030	92.736	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.910	-0.960	88.164	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	273	TYR	0	-0.006	-0.006	88.204	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	VAL	0	0.003	0.012	82.013	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	PHE	0	-0.014	-0.029	82.797	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	ARG	1	0.906	0.963	75.816	0.015	0.015	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.014	-0.006	76.890	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.909	0.968	72.672	0.017	0.017	0.000	0.000	0.000	0.000
275	A	279	CYS	0	-0.026	-0.011	72.885	0.000	0.000	0.000	0.000	0.000	0.000
276	A	280	MET	0	-0.016	-0.001	69.920	0.000	0.000	0.000	0.000	0.000	0.000
277	A	281	LYS	1	0.866	0.941	69.034	0.021	0.021	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.849	-0.966	71.882	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	283	ASP	-1	-0.773	-0.869	71.903	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	284	GLY	0	-0.100	-0.069	73.080	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.894	0.961	68.473	0.020	0.020	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.053	0.020	66.129	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	TYR	0	-0.104	-0.075	61.208	0.001	0.001	0.000	0.000	0.000	0.000
284	A	288	TRP	0	0.021	0.001	67.274	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.001	0.001	68.329	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.917	-0.957	66.645	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	291	TRP	0	-0.035	-0.041	69.787	0.000	0.000	0.000	0.000	0.000	0.000
288	A	292	SER	0	0.005	0.011	72.309	0.000	0.000	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.934	-0.959	72.750	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.919	-0.985	75.355	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.007	-0.001	78.717	0.000	0.000	0.000	0.000	0.000	0.000
292	A	296	SER	0	0.001	-0.015	81.793	0.000	0.000	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.022	0.003	85.237	0.000	0.000	0.000	0.000	0.000	0.000
294	A	298	ILE	0	0.003	0.010	88.741	0.000	0.000	0.000	0.000	0.000	0.000
295	A	299	THR	0	-0.014	0.015	92.299	0.000	0.000	0.000	0.000	0.000	0.000
296	A	300	TYR	0	0.027	0.011	95.226	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	GLU	-1	-0.940	-0.972	98.539	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.898	-0.955	101.449	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	303	NME	0	-0.019	0.012	103.759	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:ACE )