FMO DATABASE

FMODB ID: QN8NY

Calculation Name: 1G0Y-R-Xray372

Preferred Name: Interleukin-1 receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1G0Y

Chain ID: R

ChEMBL ID: CHEMBL1959

UniProt ID: P14778

Base Structure: X-ray

Registration Date: 2023-09-26

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4519918.948461
FMO2-HF: Nuclear repulsion	4394303.41389
FMO2-HF: Total energy	-125615.534571
FMO2-MP2: Total energy	-125979.743179

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(R:6:CYS)

Summations of interaction energy for fragment #1(R:6:CYS)

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.
-31.796	-25.853	25.712	-16.115	-15.537	0

Interaction energy analysis for fragmet #1(R:6:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.157 / q_NPA : -0.124

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	R	8	GLU	-1	-0.884	-0.931	3.834	-1.234	0.187	-0.010	-0.588	-0.824	0.000
4	R	9	ARG	1	0.892	0.919	5.862	1.213	1.213	0.000	0.000	0.000	0.000
5	R	10	GLU	-1	-0.897	-0.935	9.323	0.091	0.091	0.000	0.000	0.000	0.000
6	R	11	GLU	-1	-0.864	-0.933	12.062	-0.622	-0.622	0.000	0.000	0.000	0.000
7	R	12	LYS	1	0.939	0.963	15.381	0.276	0.276	0.000	0.000	0.000	0.000
8	R	13	ILE	0	-0.104	-0.045	17.898	0.056	0.056	0.000	0.000	0.000	0.000
9	R	14	ILE	0	0.025	0.018	19.530	0.027	0.027	0.000	0.000	0.000	0.000
10	R	15	LEU	0	0.005	0.004	21.382	-0.014	-0.014	0.000	0.000	0.000	0.000
11	R	16	VAL	0	-0.032	-0.019	23.169	0.038	0.038	0.000	0.000	0.000	0.000
12	R	17	SER	0	-0.021	-0.020	26.070	-0.002	-0.002	0.000	0.000	0.000	0.000
13	R	18	SER	0	0.011	-0.004	27.843	0.001	0.001	0.000	0.000	0.000	0.000
14	R	19	ALA	0	-0.042	-0.012	29.397	0.018	0.018	0.000	0.000	0.000	0.000
15	R	20	ASN	0	-0.123	-0.078	30.375	-0.001	-0.001	0.000	0.000	0.000	0.000
16	R	21	GLU	-1	-0.814	-0.863	29.973	0.161	0.161	0.000	0.000	0.000	0.000
17	R	22	ILE	0	-0.033	0.006	26.318	0.024	0.024	0.000	0.000	0.000	0.000
18	R	23	ASP	-1	-0.862	-0.926	24.075	0.230	0.230	0.000	0.000	0.000	0.000
19	R	24	VAL	0	-0.020	-0.001	19.983	0.051	0.051	0.000	0.000	0.000	0.000
20	R	25	ARG	1	0.851	0.898	17.662	-0.302	-0.302	0.000	0.000	0.000	0.000
21	R	26	PRO	0	0.011	0.021	16.153	0.112	0.112	0.000	0.000	0.000	0.000
22	R	27	CYS	0	-0.013	-0.015	9.216	0.270	0.270	0.000	0.000	0.000	0.000
23	R	28	PRO	0	-0.012	0.013	13.035	0.014	0.014	0.000	0.000	0.000	0.000
24	R	29	LEU	0	0.008	0.006	8.224	-0.126	-0.126	0.000	0.000	0.000	0.000
25	R	30	ASN	0	-0.003	-0.012	11.118	0.068	0.068	0.000	0.000	0.000	0.000
26	R	31	PRO	0	0.027	-0.013	11.981	0.111	0.111	0.000	0.000	0.000	0.000
27	R	32	ASN	0	-0.062	-0.030	8.778	0.361	0.361	0.000	0.000	0.000	0.000
28	R	33	GLU	-1	-0.814	-0.897	7.132	-2.169	-2.169	0.000	0.000	0.000	0.000
29	R	34	HIS	0	0.007	0.025	7.425	0.909	0.909	0.000	0.000	0.000	0.000
30	R	35	LYS	1	0.864	0.919	6.628	-0.333	-0.333	0.000	0.000	0.000	0.000
31	R	36	GLY	0	0.008	0.004	8.354	0.085	0.085	0.000	0.000	0.000	0.000
32	R	37	THR	0	-0.023	-0.011	6.562	0.920	0.920	0.000	0.000	0.000	0.000
33	R	38	ILE	0	0.100	0.060	6.676	0.637	0.637	0.000	0.000	0.000	0.000
34	R	39	THR	0	-0.127	-0.060	7.604	0.010	0.010	0.000	0.000	0.000	0.000
35	R	40	TRP	0	0.110	0.059	8.876	0.024	0.024	0.000	0.000	0.000	0.000
36	R	41	TYR	0	-0.058	-0.023	7.889	0.360	0.360	0.000	0.000	0.000	0.000
37	R	42	LYS	1	0.939	0.956	12.771	-1.095	-1.095	0.000	0.000	0.000	0.000
38	R	43	ASP	-1	-0.771	-0.891	13.069	0.494	0.494	0.000	0.000	0.000	0.000
39	R	44	ASP	-1	-0.836	-0.891	10.971	0.789	0.789	0.000	0.000	0.000	0.000
40	R	45	SER	0	-0.011	0.007	8.033	0.124	0.124	0.000	0.000	0.000	0.000
41	R	46	LYS	1	0.814	0.861	10.077	-0.930	-0.930	0.000	0.000	0.000	0.000
42	R	47	THR	0	-0.001	0.018	12.235	0.212	0.212	0.000	0.000	0.000	0.000
43	R	48	PRO	0	0.024	0.006	11.319	-0.118	-0.118	0.000	0.000	0.000	0.000
44	R	49	VAL	0	-0.084	-0.047	13.318	-0.142	-0.142	0.000	0.000	0.000	0.000
45	R	50	SER	0	0.042	0.029	15.783	0.083	0.083	0.000	0.000	0.000	0.000
46	R	51	THR	0	0.046	0.017	15.829	-0.007	-0.007	0.000	0.000	0.000	0.000
47	R	52	GLU	-1	-0.967	-0.975	18.501	0.636	0.636	0.000	0.000	0.000	0.000
48	R	53	GLN	0	0.013	-0.023	21.106	-0.059	-0.059	0.000	0.000	0.000	0.000
49	R	54	ALA	0	-0.012	0.014	23.956	-0.040	-0.040	0.000	0.000	0.000	0.000
50	R	55	SER	0	0.037	-0.013	23.115	-0.009	-0.009	0.000	0.000	0.000	0.000
51	R	56	ARG	1	0.786	0.902	24.261	-0.362	-0.362	0.000	0.000	0.000	0.000
52	R	57	ILE	0	0.000	0.022	19.378	-0.011	-0.011	0.000	0.000	0.000	0.000
53	R	58	HIS	0	-0.051	-0.013	19.299	0.042	0.042	0.000	0.000	0.000	0.000
54	R	59	GLN	0	0.020	0.004	11.820	-0.032	-0.032	0.000	0.000	0.000	0.000
55	R	60	HIS	0	0.027	-0.008	17.237	0.065	0.065	0.000	0.000	0.000	0.000
56	R	61	LYS	1	0.932	0.972	17.710	-0.583	-0.583	0.000	0.000	0.000	0.000
57	R	62	GLU	-1	-0.929	-0.972	11.778	1.645	1.645	0.000	0.000	0.000	0.000
58	R	63	LYS	1	0.829	0.951	14.072	-0.605	-0.605	0.000	0.000	0.000	0.000
59	R	64	LEU	0	-0.001	0.005	15.836	0.089	0.089	0.000	0.000	0.000	0.000
60	R	65	TRP	0	-0.028	-0.021	17.406	-0.117	-0.117	0.000	0.000	0.000	0.000
61	R	66	PHE	0	-0.012	0.000	19.312	0.035	0.035	0.000	0.000	0.000	0.000
62	R	67	VAL	0	0.038	-0.010	23.465	-0.040	-0.040	0.000	0.000	0.000	0.000
63	R	68	PRO	0	-0.034	-0.019	26.597	-0.020	-0.020	0.000	0.000	0.000	0.000
64	R	69	ALA	0	0.025	0.026	26.101	-0.019	-0.019	0.000	0.000	0.000	0.000
65	R	70	LYS	1	0.883	0.937	26.934	-0.304	-0.304	0.000	0.000	0.000	0.000
66	R	71	VAL	0	0.094	0.034	26.826	0.007	0.007	0.000	0.000	0.000	0.000
67	R	72	GLU	-1	-0.868	-0.901	26.158	0.288	0.288	0.000	0.000	0.000	0.000
68	R	73	ASP	-1	-0.743	-0.866	22.765	0.402	0.402	0.000	0.000	0.000	0.000
69	R	74	SER	0	-0.030	-0.004	21.463	0.016	0.016	0.000	0.000	0.000	0.000
70	R	75	GLY	0	0.003	0.002	19.193	0.001	0.001	0.000	0.000	0.000	0.000
71	R	76	HIS	0	0.010	0.024	13.851	-0.034	-0.034	0.000	0.000	0.000	0.000
72	R	77	TYR	0	-0.061	-0.056	13.843	0.106	0.106	0.000	0.000	0.000	0.000
73	R	78	TYR	0	-0.028	-0.033	8.204	-0.095	-0.095	0.000	0.000	0.000	0.000
74	R	80	VAL	0	-0.008	-0.023	3.022	-0.927	-0.158	0.237	-0.193	-0.813	-0.001
75	R	81	VAL	0	0.051	0.032	3.939	-0.349	0.638	0.002	-0.465	-0.523	-0.001
76	R	82	ARG	1	0.876	0.949	1.917	-4.537	-9.883	22.193	-10.260	-6.586	-0.019
77	R	83	ASN	0	0.005	0.015	2.219	-8.647	-8.420	2.934	-0.873	-2.288	0.022
78	R	84	SER	0	-0.020	-0.021	3.008	-6.421	-5.003	0.091	-0.784	-0.724	0.009
79	R	85	SER	0	0.002	0.009	3.800	-2.605	0.180	-0.041	-1.558	-1.187	-0.005
82	R	89	ARG	1	0.871	0.946	2.966	-2.259	1.434	0.307	-1.378	-2.621	-0.005
83	R	90	ILE	0	0.040	0.013	5.282	-0.723	-0.734	-0.001	-0.016	0.029	0.000
84	R	91	LYS	1	0.872	0.948	8.937	0.368	0.368	0.000	0.000	0.000	0.000
85	R	92	ILE	0	-0.001	-0.022	11.145	-0.110	-0.110	0.000	0.000	0.000	0.000
86	R	93	SER	0	0.018	0.016	14.768	-0.033	-0.033	0.000	0.000	0.000	0.000
87	R	94	ALA	0	-0.057	-0.024	17.583	-0.023	-0.023	0.000	0.000	0.000	0.000
88	R	95	LYS	1	0.892	0.943	20.569	-0.055	-0.055	0.000	0.000	0.000	0.000
89	R	96	PHE	0	0.058	0.024	22.208	-0.011	-0.011	0.000	0.000	0.000	0.000
90	R	97	VAL	0	-0.045	-0.028	26.894	-0.004	-0.004	0.000	0.000	0.000	0.000
91	R	98	GLU	-1	-0.828	-0.909	30.394	0.166	0.166	0.000	0.000	0.000	0.000
92	R	99	ASN	0	-0.037	-0.020	33.863	-0.010	-0.010	0.000	0.000	0.000	0.000
93	R	100	GLU	-1	-0.844	-0.909	36.806	0.051	0.051	0.000	0.000	0.000	0.000
94	R	101	PRO	0	0.005	-0.014	38.816	0.002	0.002	0.000	0.000	0.000	0.000
95	R	102	ASN	0	-0.067	-0.032	42.252	-0.003	-0.003	0.000	0.000	0.000	0.000
96	R	103	LEU	0	0.040	0.030	40.647	-0.007	-0.007	0.000	0.000	0.000	0.000
97	R	104	CYS	0	-0.058	-0.025	40.792	0.005	0.005	0.000	0.000	0.000	0.000
98	R	105	TYR	0	0.075	0.008	36.567	0.004	0.004	0.000	0.000	0.000	0.000
99	R	106	ASN	0	0.001	-0.008	33.463	-0.013	-0.013	0.000	0.000	0.000	0.000
100	R	107	ALA	0	0.030	-0.006	34.265	0.001	0.001	0.000	0.000	0.000	0.000
101	R	108	GLN	0	-0.028	-0.021	29.585	-0.010	-0.010	0.000	0.000	0.000	0.000
102	R	109	ALA	0	-0.005	0.008	29.872	-0.005	-0.005	0.000	0.000	0.000	0.000
103	R	110	ILE	0	-0.068	-0.004	30.907	0.004	0.004	0.000	0.000	0.000	0.000
104	R	111	PHE	0	0.028	0.008	27.549	-0.016	-0.016	0.000	0.000	0.000	0.000
105	R	112	LYS	1	0.851	0.889	32.217	0.028	0.028	0.000	0.000	0.000	0.000
106	R	113	GLN	0	-0.012	0.005	32.439	-0.015	-0.015	0.000	0.000	0.000	0.000
107	R	114	LYS	1	0.877	0.925	28.273	0.180	0.180	0.000	0.000	0.000	0.000
108	R	115	LEU	0	0.010	-0.004	31.721	-0.009	-0.009	0.000	0.000	0.000	0.000
109	R	116	PRO	0	0.029	0.042	34.091	0.010	0.010	0.000	0.000	0.000	0.000
110	R	117	VAL	0	-0.024	-0.008	35.156	-0.009	-0.009	0.000	0.000	0.000	0.000
111	R	118	ALA	0	-0.006	-0.003	37.815	0.000	0.000	0.000	0.000	0.000	0.000
112	R	119	GLY	0	0.012	0.000	41.186	0.008	0.008	0.000	0.000	0.000	0.000
113	R	120	ASP	-1	-0.804	-0.890	43.551	-0.009	-0.009	0.000	0.000	0.000	0.000
114	R	121	GLY	0	-0.018	-0.002	42.971	0.003	0.003	0.000	0.000	0.000	0.000
115	R	122	GLY	0	-0.030	-0.014	39.334	-0.006	-0.006	0.000	0.000	0.000	0.000
116	R	123	LEU	0	-0.041	-0.013	37.208	-0.003	-0.003	0.000	0.000	0.000	0.000
117	R	124	VAL	0	0.026	0.004	32.267	0.007	0.007	0.000	0.000	0.000	0.000
118	R	125	CYS	0	-0.094	-0.005	33.048	-0.002	-0.002	0.000	0.000	0.000	0.000
119	R	126	PRO	0	-0.004	0.012	28.445	0.008	0.008	0.000	0.000	0.000	0.000
120	R	127	TYR	0	0.016	-0.016	22.983	0.014	0.014	0.000	0.000	0.000	0.000
121	R	128	MET	0	0.060	0.027	26.540	0.027	0.027	0.000	0.000	0.000	0.000
122	R	129	GLU	-1	-0.904	-0.948	22.107	0.279	0.279	0.000	0.000	0.000	0.000
123	R	130	PHE	0	0.093	0.021	19.554	0.036	0.036	0.000	0.000	0.000	0.000
124	R	131	PHE	0	0.027	0.009	24.203	0.033	0.033	0.000	0.000	0.000	0.000
125	R	132	LYN	0	0.004	0.003	27.390	-0.014	-0.014	0.000	0.000	0.000	0.000
126	R	133	ASN	0	-0.095	-0.066	23.696	0.019	0.019	0.000	0.000	0.000	0.000
127	R	134	GLU	-1	-0.838	-0.906	27.845	0.282	0.282	0.000	0.000	0.000	0.000
128	R	135	ASN	0	-0.051	-0.043	30.711	-0.008	-0.008	0.000	0.000	0.000	0.000
129	R	136	ASN	0	-0.022	-0.017	29.435	-0.004	-0.004	0.000	0.000	0.000	0.000
130	R	137	GLU	-1	-0.815	-0.883	30.978	0.124	0.124	0.000	0.000	0.000	0.000
131	R	138	LEU	0	-0.001	0.001	30.556	0.011	0.011	0.000	0.000	0.000	0.000
132	R	139	PRO	0	0.000	0.011	32.188	-0.013	-0.013	0.000	0.000	0.000	0.000
133	R	140	LYS	1	0.870	0.916	35.289	-0.145	-0.145	0.000	0.000	0.000	0.000
134	R	141	LEU	0	0.028	0.024	34.050	0.005	0.005	0.000	0.000	0.000	0.000
135	R	142	GLN	0	-0.040	-0.007	38.146	-0.008	-0.008	0.000	0.000	0.000	0.000
136	R	143	TRP	0	0.033	0.003	36.439	0.000	0.000	0.000	0.000	0.000	0.000
137	R	144	TYR	0	0.007	-0.001	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
138	R	145	LYS	1	0.958	0.990	42.371	-0.027	-0.027	0.000	0.000	0.000	0.000
139	R	146	ASP	-1	-0.880	-0.934	43.840	0.030	0.030	0.000	0.000	0.000	0.000
140	R	148	LYS	1	0.882	0.954	44.534	-0.039	-0.039	0.000	0.000	0.000	0.000
141	R	149	PRO	0	0.028	-0.001	45.826	-0.002	-0.002	0.000	0.000	0.000	0.000
142	R	150	LEU	0	-0.036	0.002	43.789	-0.006	-0.006	0.000	0.000	0.000	0.000
143	R	151	LEU	0	-0.012	-0.008	46.558	0.005	0.005	0.000	0.000	0.000	0.000
144	R	152	LEU	0	-0.029	-0.001	43.022	-0.005	-0.005	0.000	0.000	0.000	0.000
145	R	153	ASP	-1	-0.728	-0.864	47.476	0.044	0.044	0.000	0.000	0.000	0.000
146	R	154	ASN	0	-0.032	-0.005	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
147	R	155	ILE	0	-0.020	-0.010	49.997	-0.004	-0.004	0.000	0.000	0.000	0.000
148	R	156	HIS	1	0.803	0.897	51.015	-0.036	-0.036	0.000	0.000	0.000	0.000
149	R	157	PHE	0	0.063	0.017	45.601	-0.003	-0.003	0.000	0.000	0.000	0.000
150	R	158	SER	0	-0.026	-0.020	45.346	0.003	0.003	0.000	0.000	0.000	0.000
151	R	159	GLY	0	0.039	0.023	41.846	-0.002	-0.002	0.000	0.000	0.000	0.000
152	R	160	VAL	0	-0.016	-0.007	39.222	0.004	0.004	0.000	0.000	0.000	0.000
153	R	161	LYS	1	0.798	0.887	35.137	-0.129	-0.129	0.000	0.000	0.000	0.000
154	R	162	ASP	-1	-0.762	-0.873	32.147	0.080	0.080	0.000	0.000	0.000	0.000
155	R	163	ARG	1	0.885	0.928	34.783	-0.056	-0.056	0.000	0.000	0.000	0.000
156	R	164	LEU	0	-0.029	-0.004	37.295	0.007	0.007	0.000	0.000	0.000	0.000
157	R	165	ILE	0	-0.030	-0.019	40.518	-0.008	-0.008	0.000	0.000	0.000	0.000
158	R	166	VAL	0	0.039	-0.003	43.255	0.006	0.006	0.000	0.000	0.000	0.000
159	R	167	MET	0	-0.022	0.000	45.804	-0.006	-0.006	0.000	0.000	0.000	0.000
160	R	168	ASN	0	0.021	0.008	49.279	0.002	0.002	0.000	0.000	0.000	0.000
161	R	169	VAL	0	-0.002	0.010	51.476	0.000	0.000	0.000	0.000	0.000	0.000
162	R	170	ALA	0	-0.008	0.007	53.560	-0.003	-0.003	0.000	0.000	0.000	0.000
163	R	171	GLU	-1	-0.935	-0.988	51.640	0.022	0.022	0.000	0.000	0.000	0.000
164	R	172	LYS	1	0.840	0.941	48.878	-0.015	-0.015	0.000	0.000	0.000	0.000
165	R	173	HIS	0	0.035	-0.017	46.330	0.006	0.006	0.000	0.000	0.000	0.000
166	R	174	ARG	1	0.870	0.940	45.532	0.016	0.016	0.000	0.000	0.000	0.000
167	R	175	GLY	0	0.069	0.036	44.155	0.004	0.004	0.000	0.000	0.000	0.000
168	R	176	ASN	0	-0.004	-0.007	38.837	-0.004	-0.004	0.000	0.000	0.000	0.000
169	R	177	TYR	0	-0.044	-0.039	39.639	0.008	0.008	0.000	0.000	0.000	0.000
170	R	178	THR	0	0.037	0.024	37.142	-0.004	-0.004	0.000	0.000	0.000	0.000
171	R	180	HIS	0	0.056	0.006	35.769	0.005	0.005	0.000	0.000	0.000	0.000
172	R	181	ALA	0	0.003	0.008	33.499	-0.005	-0.005	0.000	0.000	0.000	0.000
173	R	182	SER	0	-0.020	-0.023	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
174	R	183	TYR	0	0.021	0.030	28.203	0.011	0.011	0.000	0.000	0.000	0.000
175	R	184	THR	0	-0.019	-0.012	32.709	-0.003	-0.003	0.000	0.000	0.000	0.000
176	R	185	TYR	0	-0.019	-0.022	24.378	0.006	0.006	0.000	0.000	0.000	0.000
177	R	186	LEU	0	-0.023	-0.018	28.252	-0.010	-0.010	0.000	0.000	0.000	0.000
178	R	187	GLY	0	-0.009	-0.003	32.357	-0.010	-0.010	0.000	0.000	0.000	0.000
179	R	188	LYS	1	0.927	0.962	33.341	-0.309	-0.309	0.000	0.000	0.000	0.000
180	R	189	GLN	0	-0.019	-0.006	33.906	0.005	0.005	0.000	0.000	0.000	0.000
181	R	190	TYR	0	-0.003	0.003	31.359	-0.007	-0.007	0.000	0.000	0.000	0.000
182	R	191	PRO	0	0.015	0.008	33.678	0.001	0.001	0.000	0.000	0.000	0.000
183	R	192	ILE	0	0.031	0.016	29.805	0.015	0.015	0.000	0.000	0.000	0.000
184	R	193	THR	0	-0.043	-0.040	32.148	-0.019	-0.019	0.000	0.000	0.000	0.000
185	R	194	ARG	1	0.832	0.914	26.906	-0.175	-0.175	0.000	0.000	0.000	0.000
186	R	195	VAL	0	0.041	0.010	33.229	-0.002	-0.002	0.000	0.000	0.000	0.000
187	R	196	ILE	0	-0.045	-0.013	33.927	-0.007	-0.007	0.000	0.000	0.000	0.000
188	R	197	GLU	-1	-0.810	-0.887	36.181	-0.012	-0.012	0.000	0.000	0.000	0.000
189	R	198	PHE	0	-0.020	-0.004	38.614	-0.007	-0.007	0.000	0.000	0.000	0.000
190	R	199	ILE	0	0.017	-0.011	40.340	0.001	0.001	0.000	0.000	0.000	0.000
191	R	200	THR	0	0.000	0.000	43.253	0.004	0.004	0.000	0.000	0.000	0.000
192	R	201	LEU	0	-0.023	-0.007	41.718	-0.002	-0.002	0.000	0.000	0.000	0.000
193	R	202	GLU	-1	-0.896	-0.961	42.614	-0.031	-0.031	0.000	0.000	0.000	0.000
194	R	203	GLU	-1	-0.916	-0.945	44.425	-0.047	-0.047	0.000	0.000	0.000	0.000
195	R	204	ASN	0	-0.048	-0.016	46.663	-0.006	-0.006	0.000	0.000	0.000	0.000
196	R	205	LYS	1	0.909	0.944	42.577	0.118	0.118	0.000	0.000	0.000	0.000
197	R	206	PRO	0	-0.012	0.010	41.529	-0.009	-0.009	0.000	0.000	0.000	0.000
198	R	207	THR	0	-0.021	-0.013	37.251	0.002	0.002	0.000	0.000	0.000	0.000
199	R	208	ARG	1	0.878	0.946	32.803	0.159	0.159	0.000	0.000	0.000	0.000
200	R	209	PRO	0	0.013	0.017	32.030	0.007	0.007	0.000	0.000	0.000	0.000
201	R	210	VAL	0	-0.031	-0.029	28.017	0.003	0.003	0.000	0.000	0.000	0.000
202	R	211	ILE	0	-0.018	-0.012	24.337	-0.002	-0.002	0.000	0.000	0.000	0.000
203	R	212	VAL	0	-0.058	-0.031	23.221	0.011	0.011	0.000	0.000	0.000	0.000
204	R	213	SER	0	-0.095	-0.032	19.445	-0.006	-0.006	0.000	0.000	0.000	0.000
205	R	214	PRO	0	0.042	0.022	19.471	-0.011	-0.011	0.000	0.000	0.000	0.000
206	R	215	ALA	0	0.045	0.025	18.989	0.081	0.081	0.000	0.000	0.000	0.000
207	R	216	ASN	0	-0.057	-0.030	19.303	0.005	0.005	0.000	0.000	0.000	0.000
208	R	217	GLU	-1	-0.834	-0.888	14.566	-0.971	-0.971	0.000	0.000	0.000	0.000
209	R	218	THR	0	-0.041	-0.013	13.004	-0.067	-0.067	0.000	0.000	0.000	0.000
210	R	219	MET	0	0.049	0.030	8.562	-0.190	-0.190	0.000	0.000	0.000	0.000
211	R	220	GLU	-1	-0.821	-0.881	5.367	-0.279	-0.279	0.000	0.000	0.000	0.000
212	R	221	VAL	0	0.013	-0.005	7.863	-0.865	-0.865	0.000	0.000	0.000	0.000
213	R	222	ASP	-1	-0.850	-0.911	8.237	-2.873	-2.873	0.000	0.000	0.000	0.000
214	R	223	LEU	0	-0.017	-0.007	10.403	-0.043	-0.043	0.000	0.000	0.000	0.000
215	R	224	GLY	0	0.014	0.026	13.403	0.056	0.056	0.000	0.000	0.000	0.000
216	R	225	SER	0	-0.041	-0.023	11.810	-0.013	-0.013	0.000	0.000	0.000	0.000
217	R	226	GLN	0	0.038	0.034	13.841	0.303	0.303	0.000	0.000	0.000	0.000
218	R	227	ILE	0	-0.045	-0.031	12.844	-0.315	-0.315	0.000	0.000	0.000	0.000
219	R	228	GLN	0	0.000	-0.014	15.390	0.154	0.154	0.000	0.000	0.000	0.000
220	R	229	LEU	0	-0.015	0.004	16.136	-0.122	-0.122	0.000	0.000	0.000	0.000
221	R	230	ILE	0	0.025	0.015	16.581	0.130	0.130	0.000	0.000	0.000	0.000
222	R	231	CYS	0	-0.003	0.036	19.857	0.057	0.057	0.000	0.000	0.000	0.000
223	R	232	ASN	0	0.025	0.001	22.327	0.033	0.033	0.000	0.000	0.000	0.000
224	R	233	VAL	0	0.019	0.007	24.056	0.025	0.025	0.000	0.000	0.000	0.000
225	R	234	THR	0	-0.032	-0.023	27.504	0.010	0.010	0.000	0.000	0.000	0.000
226	R	235	GLY	0	-0.008	-0.008	29.729	0.015	0.015	0.000	0.000	0.000	0.000
227	R	236	GLN	0	0.003	0.013	33.384	0.014	0.014	0.000	0.000	0.000	0.000
228	R	237	LEU	0	0.046	0.000	34.244	-0.014	-0.014	0.000	0.000	0.000	0.000
229	R	238	SER	0	-0.053	-0.010	36.155	-0.004	-0.004	0.000	0.000	0.000	0.000
230	R	239	ASP	-1	-0.933	-0.967	34.207	-0.188	-0.188	0.000	0.000	0.000	0.000
231	R	240	ILE	0	0.000	-0.009	33.392	-0.008	-0.008	0.000	0.000	0.000	0.000
232	R	241	ALA	0	0.043	0.016	27.967	0.006	0.006	0.000	0.000	0.000	0.000
233	R	242	TYR	0	-0.012	0.010	28.965	-0.002	-0.002	0.000	0.000	0.000	0.000
234	R	243	TRP	0	0.017	-0.006	20.453	0.011	0.011	0.000	0.000	0.000	0.000
235	R	244	LYS	1	0.877	0.946	26.558	0.357	0.357	0.000	0.000	0.000	0.000
236	R	245	TRP	0	0.013	-0.008	21.498	-0.014	-0.014	0.000	0.000	0.000	0.000
237	R	246	ASN	0	-0.006	0.004	25.776	0.038	0.038	0.000	0.000	0.000	0.000
238	R	247	GLY	0	-0.013	-0.002	27.469	0.026	0.026	0.000	0.000	0.000	0.000
239	R	248	SER	0	-0.045	-0.031	29.489	0.035	0.035	0.000	0.000	0.000	0.000
240	R	249	VAL	0	-0.023	-0.015	29.455	-0.025	-0.025	0.000	0.000	0.000	0.000
241	R	250	ILE	0	0.005	0.009	25.702	0.003	0.003	0.000	0.000	0.000	0.000
242	R	251	ASP	-1	-0.893	-0.948	29.373	-0.354	-0.354	0.000	0.000	0.000	0.000
243	R	252	GLU	-1	-0.989	-0.997	31.224	-0.343	-0.343	0.000	0.000	0.000	0.000
244	R	253	ASP	-1	-0.934	-0.968	33.376	-0.374	-0.374	0.000	0.000	0.000	0.000
245	R	254	ASP	-1	-0.951	-0.967	27.154	-0.578	-0.578	0.000	0.000	0.000	0.000
246	R	255	PRO	0	-0.052	-0.018	27.817	-0.015	-0.015	0.000	0.000	0.000	0.000
247	R	256	VAL	0	-0.036	-0.008	21.941	-0.032	-0.032	0.000	0.000	0.000	0.000
248	R	257	LEU	0	-0.090	-0.052	22.197	-0.078	-0.078	0.000	0.000	0.000	0.000
249	R	258	GLY	0	0.080	0.047	24.640	0.051	0.051	0.000	0.000	0.000	0.000
250	R	259	GLU	-1	-0.801	-0.913	25.020	-0.548	-0.548	0.000	0.000	0.000	0.000
251	R	260	ASP	-1	-0.848	-0.905	25.282	-0.589	-0.589	0.000	0.000	0.000	0.000
252	R	261	TYR	0	-0.082	-0.066	26.722	-0.010	-0.010	0.000	0.000	0.000	0.000
253	R	262	TYR	0	-0.024	-0.019	24.927	0.037	0.037	0.000	0.000	0.000	0.000
254	R	263	SER	0	-0.016	-0.026	29.047	0.015	0.015	0.000	0.000	0.000	0.000
255	R	264	VAL	0	-0.017	-0.002	27.026	0.005	0.005	0.000	0.000	0.000	0.000
256	R	265	GLU	-1	-0.840	-0.938	30.378	-0.152	-0.152	0.000	0.000	0.000	0.000
257	R	266	ASN	0	-0.030	-0.022	32.490	0.013	0.013	0.000	0.000	0.000	0.000
258	R	267	PRO	0	-0.024	-0.018	34.012	0.011	0.011	0.000	0.000	0.000	0.000
259	R	268	ALA	0	-0.019	0.001	34.773	0.009	0.009	0.000	0.000	0.000	0.000
260	R	269	ASN	0	-0.050	-0.041	35.482	0.003	0.003	0.000	0.000	0.000	0.000
261	R	270	LYN	0	0.131	0.090	35.861	-0.011	-0.011	0.000	0.000	0.000	0.000
262	R	271	ARG	1	0.863	0.921	36.781	0.087	0.087	0.000	0.000	0.000	0.000
263	R	272	ARG	1	0.844	0.922	31.709	0.080	0.080	0.000	0.000	0.000	0.000
264	R	273	SER	0	0.070	0.052	32.047	0.010	0.010	0.000	0.000	0.000	0.000
265	R	274	THR	0	-0.050	-0.027	26.631	-0.007	-0.007	0.000	0.000	0.000	0.000
266	R	275	LEU	0	-0.036	-0.011	28.164	0.003	0.003	0.000	0.000	0.000	0.000
267	R	276	ILE	0	0.013	0.005	23.206	-0.018	-0.018	0.000	0.000	0.000	0.000
268	R	277	THR	0	0.011	-0.001	24.611	0.029	0.029	0.000	0.000	0.000	0.000
269	R	278	VAL	0	-0.047	-0.012	21.210	-0.037	-0.037	0.000	0.000	0.000	0.000
270	R	279	LEU	0	0.039	0.033	21.556	0.041	0.041	0.000	0.000	0.000	0.000
271	R	280	ASN	0	-0.043	-0.030	20.434	-0.194	-0.194	0.000	0.000	0.000	0.000
272	R	281	ILE	0	0.018	0.003	17.996	0.060	0.060	0.000	0.000	0.000	0.000
273	R	282	SER	0	0.054	0.021	19.144	-0.119	-0.119	0.000	0.000	0.000	0.000
274	R	283	GLU	-1	-0.962	-0.991	18.055	-0.959	-0.959	0.000	0.000	0.000	0.000
275	R	284	ILE	0	-0.026	-0.005	13.083	0.115	0.115	0.000	0.000	0.000	0.000
276	R	285	GLU	-1	-0.693	-0.817	17.014	-0.633	-0.633	0.000	0.000	0.000	0.000
277	R	286	SER	0	-0.045	-0.033	17.851	-0.004	-0.004	0.000	0.000	0.000	0.000
278	R	287	ARG	1	0.789	0.860	18.843	0.674	0.674	0.000	0.000	0.000	0.000
279	R	288	PHE	0	0.021	-0.009	18.359	0.048	0.048	0.000	0.000	0.000	0.000
280	R	289	TYR	0	-0.072	-0.055	11.837	0.066	0.066	0.000	0.000	0.000	0.000
281	R	290	LYS	1	0.881	0.955	17.481	0.456	0.456	0.000	0.000	0.000	0.000
282	R	291	HIS	0	0.001	0.003	20.834	0.035	0.035	0.000	0.000	0.000	0.000
283	R	292	PRO	0	0.018	0.026	19.988	-0.066	-0.066	0.000	0.000	0.000	0.000
284	R	293	PHE	0	0.027	0.020	19.097	0.043	0.043	0.000	0.000	0.000	0.000
285	R	294	THR	0	-0.071	-0.049	21.982	0.012	0.012	0.000	0.000	0.000	0.000
286	R	296	PHE	0	-0.004	-0.021	26.086	0.045	0.045	0.000	0.000	0.000	0.000
287	R	297	ALA	0	0.092	0.036	29.706	-0.009	-0.009	0.000	0.000	0.000	0.000
288	R	298	LYS	1	0.913	0.966	31.828	0.222	0.222	0.000	0.000	0.000	0.000
289	R	299	ASN	0	0.129	0.042	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
290	R	300	THR	0	-0.111	-0.047	38.480	0.015	0.015	0.000	0.000	0.000	0.000
291	R	301	HIS	0	-0.002	-0.004	40.037	0.017	0.017	0.000	0.000	0.000	0.000
292	R	302	GLY	0	-0.008	-0.008	37.943	0.009	0.009	0.000	0.000	0.000	0.000
293	R	303	ILE	0	-0.026	-0.028	33.285	-0.006	-0.006	0.000	0.000	0.000	0.000
294	R	304	ASP	-1	-0.801	-0.865	29.561	-0.200	-0.200	0.000	0.000	0.000	0.000
295	R	305	ALA	0	0.017	-0.007	28.498	-0.015	-0.015	0.000	0.000	0.000	0.000
296	R	306	ALA	0	-0.018	0.010	23.633	0.028	0.028	0.000	0.000	0.000	0.000
297	R	307	TYR	0	-0.013	-0.015	19.072	0.010	0.010	0.000	0.000	0.000	0.000
298	R	308	ILE	0	0.076	0.038	15.932	0.007	0.007	0.000	0.000	0.000	0.000
299	R	309	GLN	0	-0.089	-0.057	16.431	0.085	0.085	0.000	0.000	0.000	0.000
300	R	310	LEU	0	0.044	0.027	13.841	-0.072	-0.072	0.000	0.000	0.000	0.000
301	R	311	ILE	0	-0.013	-0.014	10.222	0.159	0.159	0.000	0.000	0.000	0.000
302	R	312	TYR	0	0.054	0.006	10.894	-0.197	-0.197	0.000	0.000	0.000	0.000
303	R	313	PRO	0	-0.024	-0.016	6.245	0.102	0.102	0.000	0.000	0.000	0.000
304	R	314	VAL	0	-0.026	-0.001	6.573	0.077	0.077	0.000	0.000	0.000	0.000
305	R	315	THR	0	-0.031	-0.007	8.495	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:6:CYS)