FMO DATABASE

FMODB ID: RY1Y8

Calculation Name: 1G0Y-R-Xray372

Preferred Name: Interleukin-1 receptor

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4520132.005822
FMO2-HF: Nuclear repulsion	4394518.833908
FMO2-HF: Total energy	-125613.171914
FMO2-MP2: Total energy	-125977.521891

3D Structure Molmil

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.
-30.036	-25.164	29.221	-17.183	-16.91	-0.003

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 : -0.164 / q_NPA : -0.123

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	-0.966	-0.968	3.834	-1.637	-0.158	-0.009	-0.600	-0.871	0.000
4	R	9	ARG	1	0.943	0.960	5.790	1.155	1.155	0.000	0.000	0.000	0.000
5	R	10	GLU	-1	-0.923	-0.970	9.266	0.173	0.173	0.000	0.000	0.000	0.000
6	R	11	GLU	-1	-0.869	-0.935	12.003	-0.507	-0.507	0.000	0.000	0.000	0.000
7	R	12	LYS	1	0.926	0.975	15.331	0.240	0.240	0.000	0.000	0.000	0.000
8	R	13	ILE	0	-0.098	-0.048	17.837	0.050	0.050	0.000	0.000	0.000	0.000
9	R	14	ILE	0	0.024	0.024	19.486	0.028	0.028	0.000	0.000	0.000	0.000
10	R	15	LEU	0	-0.008	-0.008	21.343	-0.016	-0.016	0.000	0.000	0.000	0.000
11	R	16	VAL	0	-0.029	-0.026	23.138	0.036	0.036	0.000	0.000	0.000	0.000
12	R	17	SER	0	-0.009	-0.014	25.823	-0.002	-0.002	0.000	0.000	0.000	0.000
13	R	18	SER	0	0.035	0.034	27.823	0.007	0.007	0.000	0.000	0.000	0.000
14	R	19	ALA	0	-0.026	-0.004	29.389	0.018	0.018	0.000	0.000	0.000	0.000
15	R	20	ASN	0	-0.122	-0.068	30.338	-0.003	-0.003	0.000	0.000	0.000	0.000
16	R	21	GLU	-1	-0.828	-0.897	29.909	0.166	0.166	0.000	0.000	0.000	0.000
17	R	22	ILE	0	-0.056	-0.007	26.416	0.024	0.024	0.000	0.000	0.000	0.000
18	R	23	ASP	-1	-0.860	-0.928	23.978	0.242	0.242	0.000	0.000	0.000	0.000
19	R	24	VAL	0	-0.025	-0.002	20.027	0.050	0.050	0.000	0.000	0.000	0.000
20	R	25	ARG	1	0.843	0.893	17.475	-0.320	-0.320	0.000	0.000	0.000	0.000
21	R	26	PRO	0	0.007	0.016	16.164	0.113	0.113	0.000	0.000	0.000	0.000
22	R	27	CYS	0	-0.031	-0.018	9.203	0.260	0.260	0.000	0.000	0.000	0.000
23	R	28	PRO	0	-0.009	0.018	13.083	0.004	0.004	0.000	0.000	0.000	0.000
24	R	29	LEU	0	0.015	0.005	8.135	-0.120	-0.120	0.000	0.000	0.000	0.000
25	R	30	ASN	0	0.025	0.022	11.172	0.129	0.129	0.000	0.000	0.000	0.000
26	R	31	PRO	0	0.027	-0.016	12.043	0.111	0.111	0.000	0.000	0.000	0.000
27	R	32	ASN	0	-0.068	-0.034	8.924	0.350	0.350	0.000	0.000	0.000	0.000
28	R	33	GLU	-1	-0.855	-0.932	7.284	-2.094	-2.094	0.000	0.000	0.000	0.000
29	R	34	HIS	0	0.013	0.027	7.482	0.950	0.950	0.000	0.000	0.000	0.000
30	R	35	LYS	1	0.875	0.937	6.500	-0.376	-0.376	0.000	0.000	0.000	0.000
31	R	36	GLY	0	0.010	0.002	8.354	0.100	0.100	0.000	0.000	0.000	0.000
32	R	37	THR	0	-0.025	-0.013	6.562	0.957	0.957	0.000	0.000	0.000	0.000
33	R	38	ILE	0	0.114	0.065	6.662	0.631	0.631	0.000	0.000	0.000	0.000
34	R	39	THR	0	-0.143	-0.074	7.660	-0.015	-0.015	0.000	0.000	0.000	0.000
35	R	40	TRP	0	0.091	0.048	8.871	0.043	0.043	0.000	0.000	0.000	0.000
36	R	41	TYR	0	-0.053	-0.022	7.875	0.364	0.364	0.000	0.000	0.000	0.000
37	R	42	LYS	1	0.970	0.981	12.755	-1.028	-1.028	0.000	0.000	0.000	0.000
38	R	43	ASP	-1	-0.818	-0.928	13.059	0.555	0.555	0.000	0.000	0.000	0.000
39	R	44	ASP	-1	-0.789	-0.904	10.961	0.804	0.804	0.000	0.000	0.000	0.000
40	R	45	SER	0	-0.037	-0.020	7.999	0.149	0.149	0.000	0.000	0.000	0.000
41	R	46	LYS	1	0.808	0.898	10.077	-1.067	-1.067	0.000	0.000	0.000	0.000
42	R	47	THR	0	-0.007	0.018	12.200	0.201	0.201	0.000	0.000	0.000	0.000
43	R	48	PRO	0	0.007	-0.017	11.332	-0.091	-0.091	0.000	0.000	0.000	0.000
44	R	49	VAL	0	-0.080	-0.036	13.310	-0.140	-0.140	0.000	0.000	0.000	0.000
45	R	50	SER	0	0.045	0.029	15.783	0.085	0.085	0.000	0.000	0.000	0.000
46	R	51	THR	0	0.009	0.007	15.964	-0.049	-0.049	0.000	0.000	0.000	0.000
47	R	52	GLU	-1	-0.927	-0.972	18.511	0.645	0.645	0.000	0.000	0.000	0.000
48	R	53	GLN	0	-0.004	-0.022	20.654	-0.064	-0.064	0.000	0.000	0.000	0.000
49	R	54	ALA	0	-0.021	0.017	23.968	-0.039	-0.039	0.000	0.000	0.000	0.000
50	R	55	SER	0	0.029	-0.016	23.159	0.011	0.011	0.000	0.000	0.000	0.000
51	R	56	ARG	1	0.867	0.916	24.261	-0.376	-0.376	0.000	0.000	0.000	0.000
52	R	57	ILE	0	-0.018	0.018	19.346	-0.012	-0.012	0.000	0.000	0.000	0.000
53	R	58	HIS	0	-0.066	-0.018	19.298	0.040	0.040	0.000	0.000	0.000	0.000
54	R	59	GLN	0	0.033	0.012	11.824	-0.045	-0.045	0.000	0.000	0.000	0.000
55	R	60	HIS	0	0.038	-0.005	17.244	0.053	0.053	0.000	0.000	0.000	0.000
56	R	61	LYS	1	0.925	0.962	17.691	-0.586	-0.586	0.000	0.000	0.000	0.000
57	R	62	GLU	-1	-0.917	-0.970	11.569	1.556	1.556	0.000	0.000	0.000	0.000
58	R	63	LYS	1	0.839	0.962	14.065	-0.629	-0.629	0.000	0.000	0.000	0.000
59	R	64	LEU	0	0.006	0.005	15.771	0.086	0.086	0.000	0.000	0.000	0.000
60	R	65	TRP	0	-0.015	-0.012	17.405	-0.104	-0.104	0.000	0.000	0.000	0.000
61	R	66	PHE	0	-0.010	0.002	19.392	0.034	0.034	0.000	0.000	0.000	0.000
62	R	67	VAL	0	0.023	-0.020	23.459	-0.038	-0.038	0.000	0.000	0.000	0.000
63	R	68	PRO	0	-0.047	-0.027	26.595	-0.019	-0.019	0.000	0.000	0.000	0.000
64	R	69	ALA	0	0.038	0.036	26.075	-0.018	-0.018	0.000	0.000	0.000	0.000
65	R	70	LYS	1	0.925	0.985	26.903	-0.307	-0.307	0.000	0.000	0.000	0.000
66	R	71	VAL	0	0.102	0.038	26.814	0.008	0.008	0.000	0.000	0.000	0.000
67	R	72	GLU	-1	-0.958	-0.969	26.249	0.288	0.288	0.000	0.000	0.000	0.000
68	R	73	ASP	-1	-0.727	-0.849	22.753	0.407	0.407	0.000	0.000	0.000	0.000
69	R	74	SER	0	-0.048	-0.017	21.446	0.019	0.019	0.000	0.000	0.000	0.000
70	R	75	GLY	0	0.010	0.005	19.162	0.001	0.001	0.000	0.000	0.000	0.000
71	R	76	HIS	0	0.024	0.034	13.862	-0.044	-0.044	0.000	0.000	0.000	0.000
72	R	77	TYR	0	-0.047	-0.048	13.854	0.103	0.103	0.000	0.000	0.000	0.000
73	R	78	TYR	0	-0.033	-0.011	8.389	-0.056	-0.056	0.000	0.000	0.000	0.000
74	R	80	VAL	0	-0.001	-0.016	3.075	-0.771	-0.034	0.163	-0.178	-0.722	-0.001
75	R	81	VAL	0	0.055	0.035	3.877	-0.433	0.594	0.003	-0.473	-0.556	-0.001
76	R	82	ARG	1	0.873	0.948	1.920	-4.433	-11.423	25.410	-11.138	-7.283	-0.020
77	R	83	ASN	0	-0.022	0.012	2.213	-7.276	-7.235	2.995	-0.801	-2.235	0.021
78	R	84	SER	0	0.004	-0.016	2.991	-6.129	-4.725	0.098	-0.773	-0.728	0.009
79	R	85	SER	0	0.007	0.015	3.800	-1.739	1.110	-0.039	-1.574	-1.237	-0.006
82	R	89	ARG	1	0.944	0.987	2.853	-3.897	0.428	0.601	-1.628	-3.297	-0.005
83	R	90	ILE	0	0.045	0.021	5.156	-0.709	-0.709	-0.001	-0.018	0.019	0.000
84	R	91	LYS	1	0.910	0.978	8.914	0.272	0.272	0.000	0.000	0.000	0.000
85	R	92	ILE	0	-0.009	-0.027	11.105	-0.104	-0.104	0.000	0.000	0.000	0.000
86	R	93	SER	0	0.001	0.003	14.735	-0.056	-0.056	0.000	0.000	0.000	0.000
87	R	94	ALA	0	-0.037	-0.013	17.544	-0.024	-0.024	0.000	0.000	0.000	0.000
88	R	95	LYS	1	0.922	0.965	20.541	-0.080	-0.080	0.000	0.000	0.000	0.000
89	R	96	PHE	0	0.045	0.018	22.109	-0.012	-0.012	0.000	0.000	0.000	0.000
90	R	97	VAL	0	-0.044	-0.026	26.871	-0.004	-0.004	0.000	0.000	0.000	0.000
91	R	98	GLU	-1	-0.856	-0.932	30.366	0.166	0.166	0.000	0.000	0.000	0.000
92	R	99	ASN	0	-0.046	-0.029	33.839	-0.008	-0.008	0.000	0.000	0.000	0.000
93	R	100	GLU	-1	-0.845	-0.915	36.779	0.059	0.059	0.000	0.000	0.000	0.000
94	R	101	PRO	0	0.003	-0.013	38.783	0.002	0.002	0.000	0.000	0.000	0.000
95	R	102	ASN	0	-0.059	-0.027	42.220	-0.003	-0.003	0.000	0.000	0.000	0.000
96	R	103	LEU	0	0.040	0.024	40.577	-0.006	-0.006	0.000	0.000	0.000	0.000
97	R	104	CYS	0	-0.070	-0.040	40.769	0.005	0.005	0.000	0.000	0.000	0.000
98	R	105	TYR	0	0.082	0.020	36.532	0.004	0.004	0.000	0.000	0.000	0.000
99	R	106	ASN	0	0.012	-0.009	33.296	-0.012	-0.012	0.000	0.000	0.000	0.000
100	R	107	ALA	0	0.025	-0.001	34.232	0.001	0.001	0.000	0.000	0.000	0.000
101	R	108	GLN	0	-0.029	-0.026	29.147	-0.008	-0.008	0.000	0.000	0.000	0.000
102	R	109	ALA	0	-0.004	0.006	29.847	-0.004	-0.004	0.000	0.000	0.000	0.000
103	R	110	ILE	0	-0.067	0.000	30.876	0.004	0.004	0.000	0.000	0.000	0.000
104	R	111	PHE	0	0.035	0.009	27.501	-0.014	-0.014	0.000	0.000	0.000	0.000
105	R	112	LYS	1	0.972	0.964	32.192	0.023	0.023	0.000	0.000	0.000	0.000
106	R	113	GLN	0	-0.023	-0.003	32.473	-0.014	-0.014	0.000	0.000	0.000	0.000
107	R	114	LYS	1	0.973	0.982	28.006	0.136	0.136	0.000	0.000	0.000	0.000
108	R	115	LEU	0	0.028	0.008	31.573	-0.009	-0.009	0.000	0.000	0.000	0.000
109	R	116	PRO	0	0.009	0.033	34.139	0.010	0.010	0.000	0.000	0.000	0.000
110	R	117	VAL	0	-0.041	-0.027	35.264	-0.009	-0.009	0.000	0.000	0.000	0.000
111	R	118	ALA	0	-0.004	-0.002	37.861	0.000	0.000	0.000	0.000	0.000	0.000
112	R	119	GLY	0	0.006	-0.005	41.233	0.007	0.007	0.000	0.000	0.000	0.000
113	R	120	ASP	-1	-0.856	-0.914	43.594	-0.006	-0.006	0.000	0.000	0.000	0.000
114	R	121	GLY	0	-0.019	-0.001	43.007	0.003	0.003	0.000	0.000	0.000	0.000
115	R	122	GLY	0	-0.035	-0.019	39.374	-0.006	-0.006	0.000	0.000	0.000	0.000
116	R	123	LEU	0	-0.051	-0.013	37.243	-0.002	-0.002	0.000	0.000	0.000	0.000
117	R	124	VAL	0	0.021	0.006	32.028	0.006	0.006	0.000	0.000	0.000	0.000
118	R	125	CYS	0	-0.083	-0.002	33.036	-0.003	-0.003	0.000	0.000	0.000	0.000
119	R	126	PRO	0	-0.002	0.018	28.522	0.009	0.009	0.000	0.000	0.000	0.000
120	R	127	TYR	0	0.030	-0.008	23.112	0.014	0.014	0.000	0.000	0.000	0.000
121	R	128	MET	0	0.074	0.030	26.558	0.027	0.027	0.000	0.000	0.000	0.000
122	R	129	GLU	-1	-0.920	-0.955	22.459	0.247	0.247	0.000	0.000	0.000	0.000
123	R	130	PHE	0	0.074	0.009	19.223	0.036	0.036	0.000	0.000	0.000	0.000
124	R	131	PHE	0	-0.008	-0.010	24.211	0.029	0.029	0.000	0.000	0.000	0.000
125	R	132	LYN	0	0.031	0.011	27.380	-0.016	-0.016	0.000	0.000	0.000	0.000
126	R	133	ASN	0	-0.066	-0.036	23.374	-0.022	-0.022	0.000	0.000	0.000	0.000
127	R	134	GLU	-1	-0.872	-0.925	27.848	0.269	0.269	0.000	0.000	0.000	0.000
128	R	135	ASN	0	-0.053	-0.044	30.709	-0.003	-0.003	0.000	0.000	0.000	0.000
129	R	136	ASN	0	-0.018	-0.017	29.221	-0.003	-0.003	0.000	0.000	0.000	0.000
130	R	137	GLU	-1	-0.937	-0.959	30.989	0.126	0.126	0.000	0.000	0.000	0.000
131	R	138	LEU	0	-0.038	-0.012	30.738	0.011	0.011	0.000	0.000	0.000	0.000
132	R	139	PRO	0	0.017	0.019	32.112	-0.014	-0.014	0.000	0.000	0.000	0.000
133	R	140	LYS	1	0.955	0.953	35.296	-0.132	-0.132	0.000	0.000	0.000	0.000
134	R	141	LEU	0	0.033	0.024	34.175	0.006	0.006	0.000	0.000	0.000	0.000
135	R	142	GLN	0	-0.043	-0.007	38.157	-0.009	-0.009	0.000	0.000	0.000	0.000
136	R	143	TRP	0	0.047	0.011	36.540	0.001	0.001	0.000	0.000	0.000	0.000
137	R	144	TYR	0	0.017	0.010	40.884	-0.003	-0.003	0.000	0.000	0.000	0.000
138	R	145	LYS	1	0.942	0.978	42.386	-0.031	-0.031	0.000	0.000	0.000	0.000
139	R	146	ASP	-1	-0.896	-0.944	43.771	0.035	0.035	0.000	0.000	0.000	0.000
140	R	148	LYS	1	0.880	0.959	44.478	-0.044	-0.044	0.000	0.000	0.000	0.000
141	R	149	PRO	0	0.023	-0.005	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
142	R	150	LEU	0	-0.027	0.002	44.069	-0.006	-0.006	0.000	0.000	0.000	0.000
143	R	151	LEU	0	-0.014	-0.008	46.571	0.005	0.005	0.000	0.000	0.000	0.000
144	R	152	LEU	0	-0.035	0.003	43.081	-0.005	-0.005	0.000	0.000	0.000	0.000
145	R	153	ASP	-1	-0.748	-0.890	47.494	0.046	0.046	0.000	0.000	0.000	0.000
146	R	154	ASN	0	-0.019	-0.004	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
147	R	155	ILE	0	-0.021	-0.003	50.022	-0.004	-0.004	0.000	0.000	0.000	0.000
148	R	156	HIS	1	0.817	0.908	50.995	-0.038	-0.038	0.000	0.000	0.000	0.000
149	R	157	PHE	0	0.076	0.027	45.474	-0.003	-0.003	0.000	0.000	0.000	0.000
150	R	158	SER	0	-0.028	-0.017	45.374	0.003	0.003	0.000	0.000	0.000	0.000
151	R	159	GLY	0	0.035	0.018	41.866	-0.001	-0.001	0.000	0.000	0.000	0.000
152	R	160	VAL	0	-0.027	-0.007	39.210	0.003	0.003	0.000	0.000	0.000	0.000
153	R	161	LYS	1	0.824	0.914	35.028	-0.128	-0.128	0.000	0.000	0.000	0.000
154	R	162	ASP	-1	-0.800	-0.912	31.860	0.086	0.086	0.000	0.000	0.000	0.000
155	R	163	ARG	1	0.926	0.965	34.807	-0.056	-0.056	0.000	0.000	0.000	0.000
156	R	164	LEU	0	-0.019	-0.001	37.323	0.006	0.006	0.000	0.000	0.000	0.000
157	R	165	ILE	0	-0.029	-0.020	40.544	-0.008	-0.008	0.000	0.000	0.000	0.000
158	R	166	VAL	0	0.041	-0.004	43.286	0.006	0.006	0.000	0.000	0.000	0.000
159	R	167	MET	0	-0.021	-0.001	45.834	-0.005	-0.005	0.000	0.000	0.000	0.000
160	R	168	ASN	0	0.057	0.019	49.312	0.003	0.003	0.000	0.000	0.000	0.000
161	R	169	VAL	0	-0.012	0.013	51.512	0.000	0.000	0.000	0.000	0.000	0.000
162	R	170	ALA	0	-0.015	0.004	53.593	-0.003	-0.003	0.000	0.000	0.000	0.000
163	R	171	GLU	-1	-0.946	-0.990	51.738	0.024	0.024	0.000	0.000	0.000	0.000
164	R	172	LYS	1	0.907	0.970	49.280	-0.019	-0.019	0.000	0.000	0.000	0.000
165	R	173	HIS	0	0.093	0.019	46.446	0.006	0.006	0.000	0.000	0.000	0.000
166	R	174	ARG	1	0.862	0.941	45.581	0.009	0.009	0.000	0.000	0.000	0.000
167	R	175	GLY	0	0.037	0.016	44.166	0.003	0.003	0.000	0.000	0.000	0.000
168	R	176	ASN	0	0.025	0.016	39.169	-0.006	-0.006	0.000	0.000	0.000	0.000
169	R	177	TYR	0	-0.044	-0.038	39.671	0.007	0.007	0.000	0.000	0.000	0.000
170	R	178	THR	0	0.029	0.022	37.061	0.001	0.001	0.000	0.000	0.000	0.000
171	R	180	HIS	0	0.046	0.001	35.776	0.004	0.004	0.000	0.000	0.000	0.000
172	R	181	ALA	0	0.013	0.012	33.482	-0.005	-0.005	0.000	0.000	0.000	0.000
173	R	182	SER	0	-0.029	-0.024	34.934	-0.001	-0.001	0.000	0.000	0.000	0.000
174	R	183	TYR	0	0.038	0.045	27.659	0.000	0.000	0.000	0.000	0.000	0.000
175	R	184	THR	0	0.012	0.001	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
176	R	185	TYR	0	-0.005	-0.008	24.546	0.005	0.005	0.000	0.000	0.000	0.000
177	R	186	LEU	0	-0.034	-0.022	28.349	-0.008	-0.008	0.000	0.000	0.000	0.000
178	R	187	GLY	0	-0.004	0.000	32.367	-0.009	-0.009	0.000	0.000	0.000	0.000
179	R	188	LYS	1	0.942	0.967	33.268	-0.301	-0.301	0.000	0.000	0.000	0.000
180	R	189	GLN	0	-0.026	-0.009	33.912	0.005	0.005	0.000	0.000	0.000	0.000
181	R	190	TYR	0	0.007	0.012	30.999	-0.006	-0.006	0.000	0.000	0.000	0.000
182	R	191	PRO	0	0.012	-0.002	33.679	0.001	0.001	0.000	0.000	0.000	0.000
183	R	192	ILE	0	0.025	0.021	29.735	0.016	0.016	0.000	0.000	0.000	0.000
184	R	193	THR	0	-0.044	-0.036	32.170	-0.018	-0.018	0.000	0.000	0.000	0.000
185	R	194	ARG	1	0.836	0.911	27.185	-0.173	-0.173	0.000	0.000	0.000	0.000
186	R	195	VAL	0	0.035	0.005	33.240	-0.003	-0.003	0.000	0.000	0.000	0.000
187	R	196	ILE	0	-0.047	-0.014	34.023	-0.006	-0.006	0.000	0.000	0.000	0.000
188	R	197	GLU	-1	-0.917	-0.952	36.203	0.002	0.002	0.000	0.000	0.000	0.000
189	R	198	PHE	0	-0.039	-0.014	38.643	-0.006	-0.006	0.000	0.000	0.000	0.000
190	R	199	ILE	0	0.011	-0.014	40.409	0.001	0.001	0.000	0.000	0.000	0.000
191	R	200	THR	0	-0.027	-0.028	43.287	0.003	0.003	0.000	0.000	0.000	0.000
192	R	201	LEU	0	-0.006	-0.001	41.722	-0.002	-0.002	0.000	0.000	0.000	0.000
193	R	202	GLU	-1	-0.912	-0.964	42.658	-0.026	-0.026	0.000	0.000	0.000	0.000
194	R	203	GLU	-1	-0.931	-0.948	44.471	-0.039	-0.039	0.000	0.000	0.000	0.000
195	R	204	ASN	0	-0.023	-0.004	46.715	-0.004	-0.004	0.000	0.000	0.000	0.000
196	R	205	LYS	1	0.911	0.934	42.647	0.104	0.104	0.000	0.000	0.000	0.000
197	R	206	PRO	0	0.001	0.018	41.441	-0.009	-0.009	0.000	0.000	0.000	0.000
198	R	207	THR	0	-0.031	-0.019	37.177	0.002	0.002	0.000	0.000	0.000	0.000
199	R	208	ARG	1	0.929	0.975	33.221	0.139	0.139	0.000	0.000	0.000	0.000
200	R	209	PRO	0	-0.012	0.014	32.072	0.008	0.008	0.000	0.000	0.000	0.000
201	R	210	VAL	0	-0.005	-0.017	27.997	0.005	0.005	0.000	0.000	0.000	0.000
202	R	211	ILE	0	-0.034	-0.007	24.314	-0.006	-0.006	0.000	0.000	0.000	0.000
203	R	212	VAL	0	-0.076	-0.040	23.229	0.011	0.011	0.000	0.000	0.000	0.000
204	R	213	SER	0	-0.102	-0.034	19.629	0.002	0.002	0.000	0.000	0.000	0.000
205	R	214	PRO	0	0.015	0.011	19.462	-0.015	-0.015	0.000	0.000	0.000	0.000
206	R	215	ALA	0	0.042	0.026	19.009	0.078	0.078	0.000	0.000	0.000	0.000
207	R	216	ASN	0	-0.062	-0.033	19.253	0.011	0.011	0.000	0.000	0.000	0.000
208	R	217	GLU	-1	-0.794	-0.898	14.695	-0.706	-0.706	0.000	0.000	0.000	0.000
209	R	218	THR	0	0.010	0.015	11.909	-0.004	-0.004	0.000	0.000	0.000	0.000
210	R	219	MET	0	-0.014	-0.004	8.392	-0.130	-0.130	0.000	0.000	0.000	0.000
211	R	220	GLU	-1	-0.904	-0.932	5.784	0.160	0.160	0.000	0.000	0.000	0.000
212	R	221	VAL	0	-0.005	-0.005	7.897	-0.810	-0.810	0.000	0.000	0.000	0.000
213	R	222	ASP	-1	-0.929	-0.977	8.196	-2.614	-2.614	0.000	0.000	0.000	0.000
214	R	223	LEU	0	-0.028	-0.007	10.422	-0.047	-0.047	0.000	0.000	0.000	0.000
215	R	224	GLY	0	0.021	0.028	13.390	0.052	0.052	0.000	0.000	0.000	0.000
216	R	225	SER	0	-0.042	-0.020	11.798	-0.010	-0.010	0.000	0.000	0.000	0.000
217	R	226	GLN	0	0.057	0.042	13.854	0.331	0.331	0.000	0.000	0.000	0.000
218	R	227	ILE	0	-0.061	-0.038	12.960	-0.313	-0.313	0.000	0.000	0.000	0.000
219	R	228	GLN	0	-0.006	-0.011	15.383	0.183	0.183	0.000	0.000	0.000	0.000
220	R	229	LEU	0	-0.020	-0.002	16.128	-0.116	-0.116	0.000	0.000	0.000	0.000
221	R	230	ILE	0	0.043	0.024	16.930	0.116	0.116	0.000	0.000	0.000	0.000
222	R	231	CYS	0	0.003	0.034	19.847	0.052	0.052	0.000	0.000	0.000	0.000
223	R	232	ASN	0	0.030	0.001	22.248	0.023	0.023	0.000	0.000	0.000	0.000
224	R	233	VAL	0	0.025	0.010	24.045	0.025	0.025	0.000	0.000	0.000	0.000
225	R	234	THR	0	-0.030	-0.023	27.469	0.008	0.008	0.000	0.000	0.000	0.000
226	R	235	GLY	0	0.002	-0.004	29.765	0.016	0.016	0.000	0.000	0.000	0.000
227	R	236	GLN	0	-0.060	-0.014	33.373	0.012	0.012	0.000	0.000	0.000	0.000
228	R	237	LEU	0	0.057	0.008	34.906	-0.012	-0.012	0.000	0.000	0.000	0.000
229	R	238	SER	0	-0.050	-0.016	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
230	R	239	ASP	-1	-0.923	-0.956	34.153	-0.179	-0.179	0.000	0.000	0.000	0.000
231	R	240	ILE	0	-0.020	-0.020	33.380	-0.008	-0.008	0.000	0.000	0.000	0.000
232	R	241	ALA	0	0.056	0.026	27.890	0.007	0.007	0.000	0.000	0.000	0.000
233	R	242	TYR	0	-0.013	0.005	28.959	0.002	0.002	0.000	0.000	0.000	0.000
234	R	243	TRP	0	0.007	-0.008	20.774	0.019	0.019	0.000	0.000	0.000	0.000
235	R	244	LYS	1	0.884	0.945	26.601	0.333	0.333	0.000	0.000	0.000	0.000
236	R	245	TRP	0	0.022	-0.006	21.830	-0.018	-0.018	0.000	0.000	0.000	0.000
237	R	246	ASN	0	0.006	0.009	25.801	0.036	0.036	0.000	0.000	0.000	0.000
238	R	247	GLY	0	-0.023	-0.004	27.504	0.024	0.024	0.000	0.000	0.000	0.000
239	R	248	SER	0	-0.075	-0.050	29.531	0.030	0.030	0.000	0.000	0.000	0.000
240	R	249	VAL	0	-0.019	-0.005	29.489	-0.023	-0.023	0.000	0.000	0.000	0.000
241	R	250	ILE	0	0.013	0.011	25.868	0.003	0.003	0.000	0.000	0.000	0.000
242	R	251	ASP	-1	-0.898	-0.955	29.405	-0.341	-0.341	0.000	0.000	0.000	0.000
243	R	252	GLU	-1	-0.991	-1.002	31.252	-0.334	-0.334	0.000	0.000	0.000	0.000
244	R	253	ASP	-1	-0.932	-0.957	33.401	-0.357	-0.357	0.000	0.000	0.000	0.000
245	R	254	ASP	-1	-0.963	-0.985	27.390	-0.542	-0.542	0.000	0.000	0.000	0.000
246	R	255	PRO	0	-0.054	-0.015	27.676	-0.017	-0.017	0.000	0.000	0.000	0.000
247	R	256	VAL	0	-0.047	-0.012	21.917	-0.032	-0.032	0.000	0.000	0.000	0.000
248	R	257	LEU	0	-0.055	-0.039	22.302	-0.080	-0.080	0.000	0.000	0.000	0.000
249	R	258	GLY	0	0.089	0.055	24.636	0.048	0.048	0.000	0.000	0.000	0.000
250	R	259	GLU	-1	-0.827	-0.938	25.013	-0.517	-0.517	0.000	0.000	0.000	0.000
251	R	260	ASP	-1	-0.880	-0.929	25.716	-0.547	-0.547	0.000	0.000	0.000	0.000
252	R	261	TYR	0	-0.050	-0.035	26.713	-0.012	-0.012	0.000	0.000	0.000	0.000
253	R	262	TYR	0	-0.016	-0.012	24.806	0.013	0.013	0.000	0.000	0.000	0.000
254	R	263	SER	0	-0.031	-0.031	29.036	0.013	0.013	0.000	0.000	0.000	0.000
255	R	264	VAL	0	-0.006	0.005	27.106	0.005	0.005	0.000	0.000	0.000	0.000
256	R	265	GLU	-1	-0.872	-0.955	30.366	-0.139	-0.139	0.000	0.000	0.000	0.000
257	R	266	ASN	0	-0.034	-0.022	32.651	0.010	0.010	0.000	0.000	0.000	0.000
258	R	267	PRO	0	-0.014	-0.012	34.072	0.011	0.011	0.000	0.000	0.000	0.000
259	R	268	ALA	0	-0.011	0.003	34.856	0.009	0.009	0.000	0.000	0.000	0.000
260	R	269	ASN	0	-0.033	-0.031	35.540	0.004	0.004	0.000	0.000	0.000	0.000
261	R	270	LYN	0	0.124	0.090	35.924	-0.011	-0.011	0.000	0.000	0.000	0.000
262	R	271	ARG	1	0.906	0.934	36.833	0.081	0.081	0.000	0.000	0.000	0.000
263	R	272	ARG	1	0.869	0.946	31.726	0.071	0.071	0.000	0.000	0.000	0.000
264	R	273	SER	0	0.056	0.038	32.112	0.009	0.009	0.000	0.000	0.000	0.000
265	R	274	THR	0	-0.042	-0.017	26.585	-0.006	-0.006	0.000	0.000	0.000	0.000
266	R	275	LEU	0	-0.025	-0.014	28.148	0.002	0.002	0.000	0.000	0.000	0.000
267	R	276	ILE	0	0.018	0.012	23.107	-0.015	-0.015	0.000	0.000	0.000	0.000
268	R	277	THR	0	0.009	-0.001	24.619	0.028	0.028	0.000	0.000	0.000	0.000
269	R	278	VAL	0	-0.048	-0.011	21.326	-0.035	-0.035	0.000	0.000	0.000	0.000
270	R	279	LEU	0	0.051	0.032	21.619	0.041	0.041	0.000	0.000	0.000	0.000
271	R	280	ASN	0	-0.051	-0.030	20.418	-0.191	-0.191	0.000	0.000	0.000	0.000
272	R	281	ILE	0	0.012	0.000	18.183	0.062	0.062	0.000	0.000	0.000	0.000
273	R	282	SER	0	0.016	0.018	19.140	-0.131	-0.131	0.000	0.000	0.000	0.000
274	R	283	GLU	-1	-0.929	-0.985	18.076	-0.956	-0.956	0.000	0.000	0.000	0.000
275	R	284	ILE	0	-0.039	-0.009	13.198	0.105	0.105	0.000	0.000	0.000	0.000
276	R	285	GLU	-1	-0.746	-0.878	17.037	-0.637	-0.637	0.000	0.000	0.000	0.000
277	R	286	SER	0	-0.038	-0.035	17.886	-0.001	-0.001	0.000	0.000	0.000	0.000
278	R	287	ARG	1	0.845	0.921	18.867	0.631	0.631	0.000	0.000	0.000	0.000
279	R	288	PHE	0	0.018	-0.007	18.337	0.053	0.053	0.000	0.000	0.000	0.000
280	R	289	TYR	0	-0.045	-0.022	12.172	0.064	0.064	0.000	0.000	0.000	0.000
281	R	290	LYS	1	0.882	0.950	17.513	0.420	0.420	0.000	0.000	0.000	0.000
282	R	291	HIS	0	-0.012	0.000	20.867	0.035	0.035	0.000	0.000	0.000	0.000
283	R	292	PRO	0	-0.005	0.010	20.025	-0.061	-0.061	0.000	0.000	0.000	0.000
284	R	293	PHE	0	0.043	0.029	18.786	0.041	0.041	0.000	0.000	0.000	0.000
285	R	294	THR	0	-0.067	-0.049	22.019	0.013	0.013	0.000	0.000	0.000	0.000
286	R	296	PHE	0	-0.010	-0.022	26.077	0.043	0.043	0.000	0.000	0.000	0.000
287	R	297	ALA	0	0.094	0.040	29.697	-0.010	-0.010	0.000	0.000	0.000	0.000
288	R	298	LYS	1	0.914	0.967	31.817	0.205	0.205	0.000	0.000	0.000	0.000
289	R	299	ASN	0	0.173	0.060	35.645	-0.005	-0.005	0.000	0.000	0.000	0.000
290	R	300	THR	0	-0.137	-0.060	38.469	0.014	0.014	0.000	0.000	0.000	0.000
291	R	301	HIS	0	-0.003	0.006	40.024	0.016	0.016	0.000	0.000	0.000	0.000
292	R	302	GLY	0	-0.016	-0.028	37.885	0.010	0.010	0.000	0.000	0.000	0.000
293	R	303	ILE	0	-0.030	-0.021	33.190	-0.005	-0.005	0.000	0.000	0.000	0.000
294	R	304	ASP	-1	-0.910	-0.942	29.460	-0.196	-0.196	0.000	0.000	0.000	0.000
295	R	305	ALA	0	0.000	-0.024	28.383	-0.016	-0.016	0.000	0.000	0.000	0.000
296	R	306	ALA	0	-0.009	0.022	23.513	0.026	0.026	0.000	0.000	0.000	0.000
297	R	307	TYR	0	-0.014	-0.020	19.076	0.008	0.008	0.000	0.000	0.000	0.000
298	R	308	ILE	0	0.058	0.032	16.047	-0.001	-0.001	0.000	0.000	0.000	0.000
299	R	309	GLN	0	-0.054	-0.031	16.507	0.065	0.065	0.000	0.000	0.000	0.000
300	R	310	LEU	0	0.031	0.016	13.880	-0.062	-0.062	0.000	0.000	0.000	0.000
301	R	311	ILE	0	-0.014	-0.015	10.487	0.139	0.139	0.000	0.000	0.000	0.000
302	R	312	TYR	0	0.049	0.000	10.928	-0.183	-0.183	0.000	0.000	0.000	0.000
303	R	313	PRO	0	-0.008	-0.007	6.309	0.141	0.141	0.000	0.000	0.000	0.000
304	R	314	VAL	0	-0.008	0.014	6.638	0.048	0.048	0.000	0.000	0.000	0.000
305	R	315	THR	0	-0.034	-0.011	8.507	-0.104	-0.104	0.000	0.000	0.000	0.000

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