FMO DATABASE

FMODB ID: K2R23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4528115.469486
FMO2-HF: Nuclear repulsion	4402498.163902
FMO2-HF: Total energy	-125617.305585
FMO2-MP2: Total energy	-125981.417712

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.
-32.529	-18.785	8.861	-9.5	-13.105	-0.012

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 : -0.163 / q_NPA : -0.096

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	-0.820	-0.900	3.903	-2.595	-1.361	-0.006	-0.507	-0.721	0.000
4	R	9	ARG	1	0.850	0.909	6.385	1.545	1.545	0.000	0.000	0.000	0.000
5	R	10	GLU	-1	-0.854	-0.913	9.889	-0.266	-0.266	0.000	0.000	0.000	0.000
6	R	11	GLU	-1	-0.841	-0.929	12.637	-0.630	-0.630	0.000	0.000	0.000	0.000
7	R	12	LYS	1	0.945	0.986	15.858	0.374	0.374	0.000	0.000	0.000	0.000
8	R	13	ILE	0	-0.080	-0.034	18.110	0.066	0.066	0.000	0.000	0.000	0.000
9	R	14	ILE	0	0.019	0.000	19.748	0.011	0.011	0.000	0.000	0.000	0.000
10	R	15	LEU	0	-0.013	0.015	21.512	0.008	0.008	0.000	0.000	0.000	0.000
11	R	16	VAL	0	-0.003	-0.001	23.414	0.032	0.032	0.000	0.000	0.000	0.000
12	R	17	SER	0	-0.057	-0.033	26.103	0.007	0.007	0.000	0.000	0.000	0.000
13	R	18	SER	0	0.040	-0.006	28.036	-0.007	-0.007	0.000	0.000	0.000	0.000
14	R	19	ALA	0	-0.028	-0.008	29.173	0.013	0.013	0.000	0.000	0.000	0.000
15	R	20	ASN	0	-0.122	-0.077	30.510	0.002	0.002	0.000	0.000	0.000	0.000
16	R	21	GLU	-1	-0.794	-0.841	29.980	0.120	0.120	0.000	0.000	0.000	0.000
17	R	22	ILE	0	-0.044	-0.007	26.363	0.019	0.019	0.000	0.000	0.000	0.000
18	R	23	ASP	-1	-0.815	-0.903	23.628	0.155	0.155	0.000	0.000	0.000	0.000
19	R	24	VAL	0	-0.043	-0.020	20.273	0.040	0.040	0.000	0.000	0.000	0.000
20	R	25	ARG	1	0.827	0.897	17.714	-0.173	-0.173	0.000	0.000	0.000	0.000
21	R	26	PRO	0	0.006	0.014	16.123	0.091	0.091	0.000	0.000	0.000	0.000
22	R	27	CYS	0	-0.017	0.006	9.183	0.290	0.290	0.000	0.000	0.000	0.000
23	R	28	PRO	0	-0.036	-0.004	12.898	0.069	0.069	0.000	0.000	0.000	0.000
24	R	29	LEU	0	0.014	0.006	7.899	-0.132	-0.132	0.000	0.000	0.000	0.000
25	R	30	ASN	0	0.001	-0.017	11.003	0.139	0.139	0.000	0.000	0.000	0.000
26	R	31	PRO	0	0.025	-0.010	11.462	0.122	0.122	0.000	0.000	0.000	0.000
27	R	32	ASN	0	-0.046	-0.022	9.213	0.242	0.242	0.000	0.000	0.000	0.000
28	R	33	GLU	-1	-0.814	-0.876	6.880	-1.713	-1.713	0.000	0.000	0.000	0.000
29	R	34	HIS	0	0.001	0.004	7.068	0.863	0.863	0.000	0.000	0.000	0.000
30	R	35	LYS	1	0.848	0.908	6.602	-1.982	-1.982	0.000	0.000	0.000	0.000
31	R	36	GLY	0	0.022	0.015	8.028	0.232	0.232	0.000	0.000	0.000	0.000
32	R	37	THR	0	-0.055	-0.019	6.699	1.051	1.051	0.000	0.000	0.000	0.000
33	R	38	ILE	0	0.083	0.044	6.768	0.665	0.665	0.000	0.000	0.000	0.000
34	R	39	THR	0	-0.115	-0.049	7.572	0.105	0.105	0.000	0.000	0.000	0.000
35	R	40	TRP	0	0.065	0.036	8.647	-0.044	-0.044	0.000	0.000	0.000	0.000
36	R	41	TYR	0	-0.053	-0.009	7.588	0.348	0.348	0.000	0.000	0.000	0.000
37	R	42	LYS	1	0.876	0.921	12.310	-0.865	-0.865	0.000	0.000	0.000	0.000
38	R	43	ASP	-1	-0.743	-0.874	13.099	0.133	0.133	0.000	0.000	0.000	0.000
39	R	44	ASP	-1	-0.847	-0.907	11.364	0.517	0.517	0.000	0.000	0.000	0.000
40	R	45	SER	0	-0.020	0.003	8.310	0.083	0.083	0.000	0.000	0.000	0.000
41	R	46	LYS	1	0.820	0.885	10.303	-0.518	-0.518	0.000	0.000	0.000	0.000
42	R	47	THR	0	0.014	-0.002	12.100	0.176	0.176	0.000	0.000	0.000	0.000
43	R	48	PRO	0	0.056	0.027	11.410	-0.094	-0.094	0.000	0.000	0.000	0.000
44	R	49	VAL	0	-0.046	-0.015	13.255	-0.145	-0.145	0.000	0.000	0.000	0.000
45	R	50	SER	0	0.011	0.008	15.635	0.095	0.095	0.000	0.000	0.000	0.000
46	R	51	THR	0	0.026	0.005	15.735	-0.026	-0.026	0.000	0.000	0.000	0.000
47	R	52	GLU	-1	-0.911	-0.947	18.363	0.530	0.530	0.000	0.000	0.000	0.000
48	R	53	GLN	0	0.043	0.016	21.403	-0.056	-0.056	0.000	0.000	0.000	0.000
49	R	54	ALA	0	0.004	0.001	24.069	-0.032	-0.032	0.000	0.000	0.000	0.000
50	R	55	SER	0	-0.060	-0.030	22.612	-0.035	-0.035	0.000	0.000	0.000	0.000
51	R	56	ARG	1	0.790	0.872	24.350	-0.264	-0.264	0.000	0.000	0.000	0.000
52	R	57	ILE	0	0.013	0.022	19.148	-0.014	-0.014	0.000	0.000	0.000	0.000
53	R	58	HIS	0	-0.026	-0.011	19.014	0.037	0.037	0.000	0.000	0.000	0.000
54	R	59	GLN	0	0.015	0.003	11.630	-0.058	-0.058	0.000	0.000	0.000	0.000
55	R	60	HIS	0	0.032	-0.002	16.813	0.077	0.077	0.000	0.000	0.000	0.000
56	R	61	LYS	1	0.891	0.940	17.906	-0.526	-0.526	0.000	0.000	0.000	0.000
57	R	62	GLU	-1	-0.872	-0.942	11.341	1.853	1.853	0.000	0.000	0.000	0.000
58	R	63	LYS	1	0.855	0.957	14.008	-0.553	-0.553	0.000	0.000	0.000	0.000
59	R	64	LEU	0	0.010	0.010	15.454	0.075	0.075	0.000	0.000	0.000	0.000
60	R	65	TRP	0	-0.040	-0.019	17.134	-0.101	-0.101	0.000	0.000	0.000	0.000
61	R	66	PHE	0	0.015	-0.004	19.159	0.031	0.031	0.000	0.000	0.000	0.000
62	R	67	VAL	0	0.030	0.008	23.452	-0.029	-0.029	0.000	0.000	0.000	0.000
63	R	68	PRO	0	-0.021	-0.013	26.627	-0.017	-0.017	0.000	0.000	0.000	0.000
64	R	69	ALA	0	0.027	0.016	26.022	-0.014	-0.014	0.000	0.000	0.000	0.000
65	R	70	LYS	1	0.893	0.942	26.957	-0.211	-0.211	0.000	0.000	0.000	0.000
66	R	71	VAL	0	0.065	0.030	27.052	0.004	0.004	0.000	0.000	0.000	0.000
67	R	72	GLU	-1	-0.786	-0.870	26.322	0.190	0.190	0.000	0.000	0.000	0.000
68	R	73	ASP	-1	-0.825	-0.880	23.208	0.280	0.280	0.000	0.000	0.000	0.000
69	R	74	SER	0	-0.037	-0.021	21.964	0.004	0.004	0.000	0.000	0.000	0.000
70	R	75	GLY	0	0.018	0.009	19.556	0.004	0.004	0.000	0.000	0.000	0.000
71	R	76	HIS	0	-0.019	0.006	14.212	-0.032	-0.032	0.000	0.000	0.000	0.000
72	R	77	TYR	0	-0.052	-0.051	14.120	0.104	0.104	0.000	0.000	0.000	0.000
73	R	78	TYR	0	-0.044	-0.037	8.510	-0.132	-0.132	0.000	0.000	0.000	0.000
74	R	80	VAL	0	-0.006	-0.024	3.028	-1.042	-0.271	0.275	-0.194	-0.851	-0.001
75	R	81	VAL	0	0.049	0.042	3.461	0.430	0.967	0.007	-0.152	-0.392	0.000
76	R	82	ARG	1	0.876	0.908	2.262	-11.081	-8.555	7.323	-4.529	-5.320	-0.026
77	R	83	ASN	0	0.052	0.048	2.666	-6.325	-4.418	0.957	-1.052	-1.811	0.014
78	R	84	SER	0	-0.013	-0.003	2.884	-7.908	-6.456	0.132	-0.783	-0.801	0.009
79	R	85	SER	0	0.001	-0.008	3.850	-1.041	1.347	-0.025	-1.303	-1.061	-0.005
82	R	89	ARG	1	0.857	0.931	2.943	1.232	4.120	0.202	-0.953	-2.138	-0.003
83	R	90	ILE	0	0.057	0.019	5.630	-0.459	-0.450	-0.002	-0.014	0.007	0.000
84	R	91	LYS	1	0.868	0.944	9.422	0.725	0.725	0.000	0.000	0.000	0.000
85	R	92	ILE	0	-0.027	-0.031	11.550	-0.062	-0.062	0.000	0.000	0.000	0.000
86	R	93	SER	0	-0.045	-0.017	15.196	0.046	0.046	0.000	0.000	0.000	0.000
87	R	94	ALA	0	-0.003	0.006	17.918	-0.004	-0.004	0.000	0.000	0.000	0.000
88	R	95	LYS	1	0.886	0.930	20.636	0.012	0.012	0.000	0.000	0.000	0.000
89	R	96	PHE	0	0.026	0.019	22.474	-0.005	-0.005	0.000	0.000	0.000	0.000
90	R	97	VAL	0	-0.047	-0.031	27.178	-0.003	-0.003	0.000	0.000	0.000	0.000
91	R	98	GLU	-1	-0.838	-0.915	30.702	0.113	0.113	0.000	0.000	0.000	0.000
92	R	99	ASN	0	-0.029	-0.016	34.249	-0.010	-0.010	0.000	0.000	0.000	0.000
93	R	100	GLU	-1	-0.846	-0.914	37.272	0.014	0.014	0.000	0.000	0.000	0.000
94	R	101	PRO	0	-0.002	-0.017	39.274	0.003	0.003	0.000	0.000	0.000	0.000
95	R	102	ASN	0	-0.051	-0.023	42.770	-0.002	-0.002	0.000	0.000	0.000	0.000
96	R	103	LEU	0	0.003	0.017	41.038	-0.003	-0.003	0.000	0.000	0.000	0.000
97	R	104	CYS	0	-0.047	-0.027	40.886	0.004	0.004	0.000	0.000	0.000	0.000
98	R	105	TYR	0	0.073	0.020	36.599	0.005	0.005	0.000	0.000	0.000	0.000
99	R	106	ASN	0	0.030	0.007	33.638	-0.011	-0.011	0.000	0.000	0.000	0.000
100	R	107	ALA	0	0.035	0.005	34.423	-0.001	-0.001	0.000	0.000	0.000	0.000
101	R	108	GLN	0	-0.060	-0.036	29.997	-0.015	-0.015	0.000	0.000	0.000	0.000
102	R	109	ALA	0	0.001	0.004	30.029	-0.006	-0.006	0.000	0.000	0.000	0.000
103	R	110	ILE	0	-0.061	-0.002	31.429	0.008	0.008	0.000	0.000	0.000	0.000
104	R	111	PHE	0	0.020	0.003	27.685	-0.015	-0.015	0.000	0.000	0.000	0.000
105	R	112	LYS	1	0.856	0.892	32.177	0.046	0.046	0.000	0.000	0.000	0.000
106	R	113	GLN	0	0.006	0.009	32.433	-0.013	-0.013	0.000	0.000	0.000	0.000
107	R	114	LYS	1	0.876	0.920	28.254	0.191	0.191	0.000	0.000	0.000	0.000
108	R	115	LEU	0	0.011	0.004	31.559	-0.009	-0.009	0.000	0.000	0.000	0.000
109	R	116	PRO	0	0.026	0.039	33.817	0.009	0.009	0.000	0.000	0.000	0.000
110	R	117	VAL	0	0.001	0.008	35.149	-0.006	-0.006	0.000	0.000	0.000	0.000
111	R	118	ALA	0	-0.011	-0.006	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
112	R	119	GLY	0	0.017	-0.001	41.043	0.008	0.008	0.000	0.000	0.000	0.000
113	R	120	ASP	-1	-0.802	-0.892	43.328	-0.010	-0.010	0.000	0.000	0.000	0.000
114	R	121	GLY	0	0.018	-0.007	42.357	0.002	0.002	0.000	0.000	0.000	0.000
115	R	122	GLY	0	-0.049	-0.017	39.549	-0.003	-0.003	0.000	0.000	0.000	0.000
116	R	123	LEU	0	-0.001	0.012	37.321	-0.003	-0.003	0.000	0.000	0.000	0.000
117	R	124	VAL	0	0.019	-0.001	31.906	0.008	0.008	0.000	0.000	0.000	0.000
118	R	125	CYS	0	-0.073	-0.008	32.803	-0.005	-0.005	0.000	0.000	0.000	0.000
119	R	126	PRO	0	-0.006	0.009	28.098	0.010	0.010	0.000	0.000	0.000	0.000
120	R	127	TYR	0	0.025	-0.009	22.745	0.010	0.010	0.000	0.000	0.000	0.000
121	R	128	MET	0	0.061	0.033	26.087	0.021	0.021	0.000	0.000	0.000	0.000
122	R	129	GLU	-1	-0.886	-0.935	21.662	0.296	0.296	0.000	0.000	0.000	0.000
123	R	130	PHE	0	0.059	0.007	19.814	0.031	0.031	0.000	0.000	0.000	0.000
124	R	131	PHE	0	0.042	0.016	24.029	0.029	0.029	0.000	0.000	0.000	0.000
125	R	132	LYN	0	0.012	0.003	27.049	-0.016	-0.016	0.000	0.000	0.000	0.000
126	R	133	ASN	0	-0.035	-0.029	23.706	0.034	0.034	0.000	0.000	0.000	0.000
127	R	134	GLU	-1	-0.799	-0.890	27.792	0.245	0.245	0.000	0.000	0.000	0.000
128	R	135	ASN	0	-0.065	-0.039	31.056	-0.008	-0.008	0.000	0.000	0.000	0.000
129	R	136	ASN	0	-0.030	-0.008	29.153	0.010	0.010	0.000	0.000	0.000	0.000
130	R	137	GLU	-1	-0.799	-0.875	30.850	0.121	0.121	0.000	0.000	0.000	0.000
131	R	138	LEU	0	0.002	-0.002	30.331	0.008	0.008	0.000	0.000	0.000	0.000
132	R	139	PRO	0	0.001	0.010	32.014	-0.011	-0.011	0.000	0.000	0.000	0.000
133	R	140	LYS	1	0.842	0.887	35.105	-0.138	-0.138	0.000	0.000	0.000	0.000
134	R	141	LEU	0	0.016	0.025	33.723	0.001	0.001	0.000	0.000	0.000	0.000
135	R	142	GLN	0	-0.048	-0.010	37.812	-0.005	-0.005	0.000	0.000	0.000	0.000
136	R	143	TRP	0	0.040	0.007	36.224	-0.001	-0.001	0.000	0.000	0.000	0.000
137	R	144	TYR	0	-0.014	-0.010	40.716	-0.001	-0.001	0.000	0.000	0.000	0.000
138	R	145	LYS	1	0.872	0.938	42.332	-0.016	-0.016	0.000	0.000	0.000	0.000
139	R	146	ASP	-1	-0.842	-0.916	43.835	0.011	0.011	0.000	0.000	0.000	0.000
140	R	148	LYS	1	0.883	0.951	44.352	-0.021	-0.021	0.000	0.000	0.000	0.000
141	R	149	PRO	0	0.034	0.006	45.414	-0.001	-0.001	0.000	0.000	0.000	0.000
142	R	150	LEU	0	-0.045	-0.006	43.514	-0.005	-0.005	0.000	0.000	0.000	0.000
143	R	151	LEU	0	-0.001	-0.004	46.168	0.006	0.006	0.000	0.000	0.000	0.000
144	R	152	LEU	0	-0.027	-0.008	42.757	-0.004	-0.004	0.000	0.000	0.000	0.000
145	R	153	ASP	-1	-0.714	-0.854	47.190	0.037	0.037	0.000	0.000	0.000	0.000
146	R	154	ASN	0	-0.039	-0.005	47.738	0.000	0.000	0.000	0.000	0.000	0.000
147	R	155	ILE	0	-0.026	-0.013	49.857	-0.003	-0.003	0.000	0.000	0.000	0.000
148	R	156	HIS	1	0.790	0.886	50.809	-0.029	-0.029	0.000	0.000	0.000	0.000
149	R	157	PHE	0	0.049	0.010	45.649	-0.003	-0.003	0.000	0.000	0.000	0.000
150	R	158	SER	0	-0.005	-0.006	45.261	0.004	0.004	0.000	0.000	0.000	0.000
151	R	159	GLY	0	0.036	0.021	41.412	-0.003	-0.003	0.000	0.000	0.000	0.000
152	R	160	VAL	0	-0.032	-0.017	38.849	0.005	0.005	0.000	0.000	0.000	0.000
153	R	161	LYS	1	0.821	0.906	34.858	-0.130	-0.130	0.000	0.000	0.000	0.000
154	R	162	ASP	-1	-0.758	-0.869	32.278	0.077	0.077	0.000	0.000	0.000	0.000
155	R	163	ARG	1	0.855	0.912	34.280	-0.065	-0.065	0.000	0.000	0.000	0.000
156	R	164	LEU	0	-0.023	0.002	37.135	0.006	0.006	0.000	0.000	0.000	0.000
157	R	165	ILE	0	-0.044	-0.029	40.426	-0.008	-0.008	0.000	0.000	0.000	0.000
158	R	166	VAL	0	0.018	0.001	43.090	0.004	0.004	0.000	0.000	0.000	0.000
159	R	167	MET	0	-0.009	0.010	45.694	-0.003	-0.003	0.000	0.000	0.000	0.000
160	R	168	ASN	0	0.012	0.019	49.069	0.001	0.001	0.000	0.000	0.000	0.000
161	R	169	VAL	0	-0.044	-0.029	51.368	-0.001	-0.001	0.000	0.000	0.000	0.000
162	R	170	ALA	0	0.001	0.005	52.978	-0.003	-0.003	0.000	0.000	0.000	0.000
163	R	171	GLU	-1	-0.878	-0.950	50.888	0.015	0.015	0.000	0.000	0.000	0.000
164	R	172	LYS	1	0.846	0.911	48.111	-0.006	-0.006	0.000	0.000	0.000	0.000
165	R	173	HIS	0	0.001	-0.003	46.212	0.004	0.004	0.000	0.000	0.000	0.000
166	R	174	ARG	1	0.857	0.947	45.224	0.021	0.021	0.000	0.000	0.000	0.000
167	R	175	GLY	0	0.045	0.026	43.911	0.004	0.004	0.000	0.000	0.000	0.000
168	R	176	ASN	0	-0.027	-0.022	38.846	-0.003	-0.003	0.000	0.000	0.000	0.000
169	R	177	TYR	0	-0.037	-0.037	39.543	0.007	0.007	0.000	0.000	0.000	0.000
170	R	178	THR	0	0.027	0.010	37.047	-0.004	-0.004	0.000	0.000	0.000	0.000
171	R	180	HIS	0	0.069	0.012	35.620	0.001	0.001	0.000	0.000	0.000	0.000
172	R	181	ALA	0	0.000	-0.002	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
173	R	182	SER	0	-0.016	-0.029	34.493	-0.002	-0.002	0.000	0.000	0.000	0.000
174	R	183	TYR	0	-0.008	0.015	28.257	0.012	0.012	0.000	0.000	0.000	0.000
175	R	184	THR	0	-0.010	-0.023	32.413	-0.004	-0.004	0.000	0.000	0.000	0.000
176	R	185	TYR	0	-0.032	-0.029	24.244	0.013	0.013	0.000	0.000	0.000	0.000
177	R	186	LEU	0	-0.003	0.001	27.944	-0.012	-0.012	0.000	0.000	0.000	0.000
178	R	187	GLY	0	-0.005	-0.003	31.978	-0.011	-0.011	0.000	0.000	0.000	0.000
179	R	188	LYS	1	0.904	0.963	33.146	-0.264	-0.264	0.000	0.000	0.000	0.000
180	R	189	GLN	0	0.021	0.028	33.969	0.002	0.002	0.000	0.000	0.000	0.000
181	R	190	TYR	0	-0.018	-0.017	31.462	-0.008	-0.008	0.000	0.000	0.000	0.000
182	R	191	PRO	0	0.003	0.009	33.512	0.003	0.003	0.000	0.000	0.000	0.000
183	R	192	ILE	0	-0.001	0.010	29.533	0.012	0.012	0.000	0.000	0.000	0.000
184	R	193	THR	0	-0.053	-0.052	32.064	-0.013	-0.013	0.000	0.000	0.000	0.000
185	R	194	ARG	1	0.818	0.898	26.356	-0.130	-0.130	0.000	0.000	0.000	0.000
186	R	195	VAL	0	0.023	0.010	32.837	0.001	0.001	0.000	0.000	0.000	0.000
187	R	196	ILE	0	-0.032	-0.006	33.735	-0.007	-0.007	0.000	0.000	0.000	0.000
188	R	197	GLU	-1	-0.790	-0.874	36.012	-0.027	-0.027	0.000	0.000	0.000	0.000
189	R	198	PHE	0	-0.025	-0.006	38.347	-0.005	-0.005	0.000	0.000	0.000	0.000
190	R	199	ILE	0	0.034	0.007	39.763	0.001	0.001	0.000	0.000	0.000	0.000
191	R	200	THR	0	0.028	0.004	43.090	0.004	0.004	0.000	0.000	0.000	0.000
192	R	201	LEU	0	-0.029	-0.002	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
193	R	202	GLU	-1	-0.853	-0.942	42.005	-0.028	-0.028	0.000	0.000	0.000	0.000
194	R	203	GLU	-1	-0.900	-0.932	44.168	-0.044	-0.044	0.000	0.000	0.000	0.000
195	R	204	ASN	0	-0.054	-0.028	46.049	-0.003	-0.003	0.000	0.000	0.000	0.000
196	R	205	LYS	1	0.878	0.920	41.844	0.107	0.107	0.000	0.000	0.000	0.000
197	R	206	PRO	0	0.022	0.019	41.256	-0.009	-0.009	0.000	0.000	0.000	0.000
198	R	207	THR	0	-0.020	0.001	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
199	R	208	ARG	1	0.851	0.917	32.702	0.155	0.155	0.000	0.000	0.000	0.000
200	R	209	PRO	0	0.019	0.021	32.104	0.007	0.007	0.000	0.000	0.000	0.000
201	R	210	VAL	0	-0.047	-0.036	27.715	0.002	0.002	0.000	0.000	0.000	0.000
202	R	211	ILE	0	-0.005	-0.002	24.246	0.002	0.002	0.000	0.000	0.000	0.000
203	R	212	VAL	0	-0.086	-0.047	23.378	0.019	0.019	0.000	0.000	0.000	0.000
204	R	213	SER	0	-0.058	-0.018	19.311	0.001	0.001	0.000	0.000	0.000	0.000
205	R	214	PRO	0	0.045	0.007	19.112	-0.025	-0.025	0.000	0.000	0.000	0.000
206	R	215	ALA	0	0.029	0.031	18.026	0.076	0.076	0.000	0.000	0.000	0.000
207	R	216	ASN	0	-0.078	-0.038	20.076	0.036	0.036	0.000	0.000	0.000	0.000
208	R	217	GLU	-1	-0.829	-0.887	14.358	-1.030	-1.030	0.000	0.000	0.000	0.000
209	R	218	THR	0	-0.055	-0.042	13.613	-0.025	-0.025	0.000	0.000	0.000	0.000
210	R	219	MET	0	0.039	0.008	8.606	-0.187	-0.187	0.000	0.000	0.000	0.000
211	R	220	GLU	-1	-0.806	-0.877	5.688	-0.811	-0.779	-0.002	-0.013	-0.017	0.000
212	R	221	VAL	0	0.010	-0.007	7.470	-0.799	-0.799	0.000	0.000	0.000	0.000
213	R	222	ASP	-1	-0.839	-0.900	8.201	-2.346	-2.346	0.000	0.000	0.000	0.000
214	R	223	LEU	0	0.021	0.009	10.384	-0.057	-0.057	0.000	0.000	0.000	0.000
215	R	224	GLY	0	-0.001	0.019	12.912	0.090	0.090	0.000	0.000	0.000	0.000
216	R	225	SER	0	-0.080	-0.036	10.873	-0.053	-0.053	0.000	0.000	0.000	0.000
217	R	226	GLN	0	0.023	0.011	13.025	0.320	0.320	0.000	0.000	0.000	0.000
218	R	227	ILE	0	-0.054	-0.028	12.412	-0.282	-0.282	0.000	0.000	0.000	0.000
219	R	228	GLN	0	0.002	-0.010	15.513	0.164	0.164	0.000	0.000	0.000	0.000
220	R	229	LEU	0	-0.017	0.002	16.649	-0.116	-0.116	0.000	0.000	0.000	0.000
221	R	230	ILE	0	0.029	0.015	17.022	0.113	0.113	0.000	0.000	0.000	0.000
222	R	231	CYS	0	-0.032	0.028	20.327	0.063	0.063	0.000	0.000	0.000	0.000
223	R	232	ASN	0	0.034	0.006	22.554	0.031	0.031	0.000	0.000	0.000	0.000
224	R	233	VAL	0	0.012	0.001	24.150	0.005	0.005	0.000	0.000	0.000	0.000
225	R	234	THR	0	-0.020	-0.005	27.324	0.017	0.017	0.000	0.000	0.000	0.000
226	R	235	GLY	0	-0.003	-0.017	29.608	0.002	0.002	0.000	0.000	0.000	0.000
227	R	236	GLN	0	-0.012	0.009	33.383	0.019	0.019	0.000	0.000	0.000	0.000
228	R	237	LEU	0	0.041	-0.003	34.073	-0.012	-0.012	0.000	0.000	0.000	0.000
229	R	238	SER	0	-0.075	-0.032	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
230	R	239	ASP	-1	-0.881	-0.928	34.687	-0.155	-0.155	0.000	0.000	0.000	0.000
231	R	240	ILE	0	0.014	0.006	34.072	-0.008	-0.008	0.000	0.000	0.000	0.000
232	R	241	ALA	0	0.025	-0.008	28.757	0.006	0.006	0.000	0.000	0.000	0.000
233	R	242	TYR	0	-0.001	0.020	29.249	0.002	0.002	0.000	0.000	0.000	0.000
234	R	243	TRP	0	0.003	-0.018	20.540	-0.007	-0.007	0.000	0.000	0.000	0.000
235	R	244	LYS	1	0.858	0.930	26.271	0.336	0.336	0.000	0.000	0.000	0.000
236	R	245	TRP	0	0.026	0.012	21.228	-0.010	-0.010	0.000	0.000	0.000	0.000
237	R	246	ASN	0	0.019	0.016	25.383	0.043	0.043	0.000	0.000	0.000	0.000
238	R	247	GLY	0	0.000	0.003	27.293	0.022	0.022	0.000	0.000	0.000	0.000
239	R	248	SER	0	-0.055	-0.025	29.425	0.034	0.034	0.000	0.000	0.000	0.000
240	R	249	VAL	0	-0.027	-0.021	29.148	-0.022	-0.022	0.000	0.000	0.000	0.000
241	R	250	ILE	0	-0.005	0.002	25.364	-0.002	-0.002	0.000	0.000	0.000	0.000
242	R	251	ASP	-1	-0.906	-0.954	28.982	-0.311	-0.311	0.000	0.000	0.000	0.000
243	R	252	GLU	-1	-0.981	-0.997	30.620	-0.303	-0.303	0.000	0.000	0.000	0.000
244	R	253	ASP	-1	-0.917	-0.953	32.580	-0.331	-0.331	0.000	0.000	0.000	0.000
245	R	254	ASP	-1	-0.873	-0.936	26.536	-0.525	-0.525	0.000	0.000	0.000	0.000
246	R	255	PRO	0	-0.042	-0.018	27.433	-0.014	-0.014	0.000	0.000	0.000	0.000
247	R	256	VAL	0	-0.053	-0.020	21.686	-0.031	-0.031	0.000	0.000	0.000	0.000
248	R	257	LEU	0	-0.101	-0.048	21.902	-0.074	-0.074	0.000	0.000	0.000	0.000
249	R	258	GLY	0	0.091	0.047	24.224	0.045	0.045	0.000	0.000	0.000	0.000
250	R	259	GLU	-1	-0.804	-0.903	24.935	-0.488	-0.488	0.000	0.000	0.000	0.000
251	R	260	ASP	-1	-0.834	-0.898	25.484	-0.501	-0.501	0.000	0.000	0.000	0.000
252	R	261	TYR	0	-0.084	-0.071	27.242	-0.005	-0.005	0.000	0.000	0.000	0.000
253	R	262	TYR	0	-0.009	-0.008	25.340	0.034	0.034	0.000	0.000	0.000	0.000
254	R	263	SER	0	-0.026	-0.021	29.655	0.010	0.010	0.000	0.000	0.000	0.000
255	R	264	VAL	0	-0.012	-0.001	27.242	0.004	0.004	0.000	0.000	0.000	0.000
256	R	265	GLU	-1	-0.716	-0.866	30.418	-0.116	-0.116	0.000	0.000	0.000	0.000
257	R	266	ASN	0	-0.048	-0.026	32.173	0.016	0.016	0.000	0.000	0.000	0.000
258	R	267	PRO	0	-0.010	-0.018	33.779	0.007	0.007	0.000	0.000	0.000	0.000
259	R	268	ALA	0	-0.005	0.015	34.661	0.007	0.007	0.000	0.000	0.000	0.000
260	R	269	ASN	0	-0.079	-0.060	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
261	R	270	LYN	0	0.095	0.068	35.522	-0.011	-0.011	0.000	0.000	0.000	0.000
262	R	271	ARG	1	0.816	0.910	37.049	0.072	0.072	0.000	0.000	0.000	0.000
263	R	272	ARG	1	0.831	0.904	31.334	0.063	0.063	0.000	0.000	0.000	0.000
264	R	273	SER	0	0.017	0.009	31.837	0.011	0.011	0.000	0.000	0.000	0.000
265	R	274	THR	0	-0.034	-0.017	26.856	-0.007	-0.007	0.000	0.000	0.000	0.000
266	R	275	LEU	0	-0.022	-0.007	28.463	0.003	0.003	0.000	0.000	0.000	0.000
267	R	276	ILE	0	-0.021	-0.011	23.621	-0.013	-0.013	0.000	0.000	0.000	0.000
268	R	277	THR	0	-0.001	-0.010	25.433	0.018	0.018	0.000	0.000	0.000	0.000
269	R	278	VAL	0	-0.033	-0.005	21.809	-0.034	-0.034	0.000	0.000	0.000	0.000
270	R	279	LEU	0	0.019	0.020	20.982	0.037	0.037	0.000	0.000	0.000	0.000
271	R	280	ASN	0	-0.035	-0.026	20.555	-0.167	-0.167	0.000	0.000	0.000	0.000
272	R	281	ILE	0	0.023	0.004	17.466	0.056	0.056	0.000	0.000	0.000	0.000
273	R	282	SER	0	0.049	0.013	18.273	-0.118	-0.118	0.000	0.000	0.000	0.000
274	R	283	GLU	-1	-0.943	-0.974	17.502	-0.808	-0.808	0.000	0.000	0.000	0.000
275	R	284	ILE	0	-0.037	-0.011	12.655	0.089	0.089	0.000	0.000	0.000	0.000
276	R	285	GLU	-1	-0.748	-0.862	16.612	-0.573	-0.573	0.000	0.000	0.000	0.000
277	R	286	SER	0	-0.014	-0.022	18.245	-0.017	-0.017	0.000	0.000	0.000	0.000
278	R	287	ARG	1	0.754	0.866	19.254	0.577	0.577	0.000	0.000	0.000	0.000
279	R	288	PHE	0	0.058	0.014	18.230	0.035	0.035	0.000	0.000	0.000	0.000
280	R	289	TYR	0	-0.067	-0.051	12.114	0.068	0.068	0.000	0.000	0.000	0.000
281	R	290	LYS	1	0.885	0.955	17.857	0.430	0.430	0.000	0.000	0.000	0.000
282	R	291	HIS	0	-0.014	-0.009	20.982	0.035	0.035	0.000	0.000	0.000	0.000
283	R	292	PRO	0	0.027	0.033	20.141	-0.057	-0.057	0.000	0.000	0.000	0.000
284	R	293	PHE	0	0.037	0.030	18.746	0.050	0.050	0.000	0.000	0.000	0.000
285	R	294	THR	0	-0.042	-0.038	21.498	-0.008	-0.008	0.000	0.000	0.000	0.000
286	R	296	PHE	0	-0.008	-0.027	25.966	0.035	0.035	0.000	0.000	0.000	0.000
287	R	297	ALA	0	0.057	0.030	29.635	-0.005	-0.005	0.000	0.000	0.000	0.000
288	R	298	LYS	1	0.923	0.956	31.923	0.201	0.201	0.000	0.000	0.000	0.000
289	R	299	ASN	0	0.050	0.020	35.752	-0.001	-0.001	0.000	0.000	0.000	0.000
290	R	300	THR	0	-0.068	-0.043	38.487	0.015	0.015	0.000	0.000	0.000	0.000
291	R	301	HIS	0	-0.003	0.009	40.317	0.012	0.012	0.000	0.000	0.000	0.000
292	R	302	GLY	0	0.015	0.001	37.615	0.007	0.007	0.000	0.000	0.000	0.000
293	R	303	ILE	0	-0.020	-0.014	33.334	-0.004	-0.004	0.000	0.000	0.000	0.000
294	R	304	ASP	-1	-0.789	-0.856	29.399	-0.200	-0.200	0.000	0.000	0.000	0.000
295	R	305	ALA	0	0.030	0.001	28.403	-0.011	-0.011	0.000	0.000	0.000	0.000
296	R	306	ALA	0	-0.032	0.003	23.504	0.023	0.023	0.000	0.000	0.000	0.000
297	R	307	TYR	0	-0.003	-0.008	19.194	0.014	0.014	0.000	0.000	0.000	0.000
298	R	308	ILE	0	0.039	0.019	15.633	0.000	0.000	0.000	0.000	0.000	0.000
299	R	309	GLN	0	-0.088	-0.054	16.622	0.072	0.072	0.000	0.000	0.000	0.000
300	R	310	LEU	0	0.050	0.030	13.719	-0.093	-0.093	0.000	0.000	0.000	0.000
301	R	311	ILE	0	-0.024	-0.009	10.318	0.175	0.175	0.000	0.000	0.000	0.000
302	R	312	TYR	0	0.067	0.018	11.125	-0.180	-0.180	0.000	0.000	0.000	0.000
303	R	313	PRO	0	-0.043	-0.027	6.923	0.026	0.026	0.000	0.000	0.000	0.000
304	R	314	VAL	0	-0.013	0.006	7.087	0.050	0.050	0.000	0.000	0.000	0.000
305	R	315	THR	0	-0.036	-0.014	9.100	0.099	0.099	0.000	0.000	0.000	0.000

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