FMO DATABASE

FMODB ID: N6VRQ

Calculation Name: 4XNW-C-Xray547

Preferred Name: Purinergic receptor P2Y1

Target Type: SINGLE PROTEIN

Ligand Name: [(1r,2s,4s,5s)-4-[2-iodo-6-(methylamino)-9h-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate | zinc ion

Ligand 3-letter code: 2ID | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XNW

Chain ID: C

ChEMBL ID: CHEMBL4315

UniProt ID: P47900

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5419531.214717
FMO2-HF: Nuclear repulsion	5277387.593403
FMO2-HF: Total energy	-142143.621314
FMO2-MP2: Total energy	-142549.448816

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(C:38:SER)

Summations of interaction energy for fragment #1(C:38:SER)

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.
147.897	150.281	-0.008	-1.061	-1.316	-0.004

Interaction energy analysis for fragmet #1(C:38:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.920

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	C	40	PHE	0	0.052	0.015	3.556	4.205	6.207	-0.005	-0.999	-0.998	-0.004
4	C	41	LYS	1	0.904	0.949	4.218	30.987	31.142	-0.001	-0.039	-0.115	0.000
302	C	291	GLN	0	-0.003	0.005	3.753	3.621	3.747	-0.001	-0.017	-0.109	0.000
303	C	292	THR	0	0.050	0.011	4.796	-6.234	-6.133	-0.001	-0.006	-0.094	0.000
5	C	42	CYS	0	-0.081	-0.004	7.073	2.317	2.317	0.000	0.000	0.000	0.000
6	C	43	ALA	0	0.006	0.012	9.765	0.375	0.375	0.000	0.000	0.000	0.000
7	C	44	LEU	0	-0.029	-0.012	13.268	0.048	0.048	0.000	0.000	0.000	0.000
8	C	45	THR	0	-0.003	-0.026	14.924	0.807	0.807	0.000	0.000	0.000	0.000
9	C	46	LYS	1	0.850	0.919	18.434	14.792	14.792	0.000	0.000	0.000	0.000
10	C	47	THR	0	0.045	0.024	20.565	0.470	0.470	0.000	0.000	0.000	0.000
11	C	48	GLY	0	0.018	0.012	23.794	0.395	0.395	0.000	0.000	0.000	0.000
12	C	49	PHE	0	0.048	0.017	23.914	0.292	0.292	0.000	0.000	0.000	0.000
13	C	50	GLN	0	-0.014	-0.012	21.655	0.139	0.139	0.000	0.000	0.000	0.000
14	C	51	PHE	0	-0.034	-0.028	23.988	-0.043	-0.043	0.000	0.000	0.000	0.000
15	C	52	TYR	0	0.016	0.015	28.899	0.302	0.302	0.000	0.000	0.000	0.000
16	C	53	TYR	0	0.049	0.011	28.025	0.079	0.079	0.000	0.000	0.000	0.000
17	C	54	LEU	0	-0.006	0.012	25.843	0.178	0.178	0.000	0.000	0.000	0.000
18	C	55	PRO	0	0.000	0.013	30.442	0.160	0.160	0.000	0.000	0.000	0.000
19	C	56	ALA	0	0.033	0.022	33.075	0.249	0.249	0.000	0.000	0.000	0.000
20	C	57	VAL	0	0.006	0.000	32.650	0.211	0.211	0.000	0.000	0.000	0.000
21	C	58	TYR	0	-0.004	-0.025	28.317	0.053	0.053	0.000	0.000	0.000	0.000
22	C	59	ILE	0	0.037	0.017	34.594	0.165	0.165	0.000	0.000	0.000	0.000
23	C	60	LEU	0	-0.006	0.006	37.944	0.208	0.208	0.000	0.000	0.000	0.000
24	C	61	VAL	0	-0.009	-0.015	34.891	0.156	0.156	0.000	0.000	0.000	0.000
25	C	62	PHE	0	-0.018	-0.008	37.904	0.137	0.137	0.000	0.000	0.000	0.000
26	C	63	ILE	0	0.026	0.012	39.306	0.159	0.159	0.000	0.000	0.000	0.000
27	C	64	ILE	0	0.010	0.001	41.511	0.155	0.155	0.000	0.000	0.000	0.000
28	C	65	GLY	0	0.049	0.022	40.525	0.119	0.119	0.000	0.000	0.000	0.000
29	C	66	PHE	0	-0.012	0.010	41.591	0.090	0.090	0.000	0.000	0.000	0.000
30	C	67	LEU	0	0.021	0.023	43.557	0.141	0.141	0.000	0.000	0.000	0.000
31	C	68	GLY	0	0.027	0.015	45.393	0.130	0.130	0.000	0.000	0.000	0.000
32	C	69	ASN	0	-0.005	-0.035	41.463	0.155	0.155	0.000	0.000	0.000	0.000
33	C	70	SER	0	0.004	-0.005	45.251	0.078	0.078	0.000	0.000	0.000	0.000
34	C	71	VAL	0	-0.014	-0.004	47.911	0.141	0.141	0.000	0.000	0.000	0.000
35	C	72	ALA	0	0.004	0.008	47.032	0.119	0.119	0.000	0.000	0.000	0.000
36	C	73	ILE	0	0.011	0.006	45.047	0.113	0.113	0.000	0.000	0.000	0.000
37	C	74	TRP	0	0.038	0.020	49.367	0.110	0.110	0.000	0.000	0.000	0.000
38	C	75	MET	0	-0.026	-0.012	52.430	0.174	0.174	0.000	0.000	0.000	0.000
39	C	76	PHE	0	0.013	-0.009	47.967	0.112	0.112	0.000	0.000	0.000	0.000
40	C	77	VAL	0	0.028	0.022	51.921	0.093	0.093	0.000	0.000	0.000	0.000
41	C	78	PHE	0	-0.015	-0.010	54.518	0.124	0.124	0.000	0.000	0.000	0.000
42	C	79	HIS	0	0.022	0.012	56.650	0.146	0.146	0.000	0.000	0.000	0.000
43	C	80	MET	0	-0.038	0.016	53.600	0.097	0.097	0.000	0.000	0.000	0.000
44	C	81	LYS	1	0.846	0.929	57.017	5.360	5.360	0.000	0.000	0.000	0.000
45	C	82	PRO	0	-0.009	-0.004	58.866	0.057	0.057	0.000	0.000	0.000	0.000
46	C	83	TRP	0	-0.007	-0.013	49.940	-0.055	-0.055	0.000	0.000	0.000	0.000
47	C	84	SER	0	-0.002	-0.042	53.026	0.029	0.029	0.000	0.000	0.000	0.000
48	C	85	GLY	0	0.033	-0.015	50.373	-0.063	-0.063	0.000	0.000	0.000	0.000
49	C	86	ILE	0	0.018	0.020	47.861	-0.135	-0.135	0.000	0.000	0.000	0.000
50	C	87	SER	0	0.008	-0.006	47.989	-0.087	-0.087	0.000	0.000	0.000	0.000
51	C	88	VAL	0	-0.030	-0.002	46.988	-0.050	-0.050	0.000	0.000	0.000	0.000
52	C	89	TYR	0	0.011	0.010	43.812	-0.122	-0.122	0.000	0.000	0.000	0.000
53	C	90	MET	0	-0.008	0.015	43.804	-0.097	-0.097	0.000	0.000	0.000	0.000
54	C	91	PHE	0	0.003	0.014	45.135	-0.063	-0.063	0.000	0.000	0.000	0.000
55	C	92	ASN	0	-0.013	-0.015	42.081	-0.148	-0.148	0.000	0.000	0.000	0.000
56	C	93	LEU	0	0.002	0.014	39.037	-0.149	-0.149	0.000	0.000	0.000	0.000
57	C	94	ALA	0	0.029	0.023	40.909	-0.119	-0.119	0.000	0.000	0.000	0.000
58	C	95	LEU	0	-0.013	-0.006	42.577	-0.046	-0.046	0.000	0.000	0.000	0.000
59	C	96	ALA	0	0.020	0.001	37.384	-0.112	-0.112	0.000	0.000	0.000	0.000
60	C	97	ASP	-1	-0.784	-0.849	37.361	-8.424	-8.424	0.000	0.000	0.000	0.000
61	C	98	PHE	0	-0.015	-0.004	38.804	-0.100	-0.100	0.000	0.000	0.000	0.000
62	C	99	LEU	0	-0.004	-0.010	38.543	-0.062	-0.062	0.000	0.000	0.000	0.000
63	C	100	TYR	0	0.000	-0.004	31.183	-0.248	-0.248	0.000	0.000	0.000	0.000
64	C	101	VAL	0	0.009	0.017	35.522	-0.171	-0.171	0.000	0.000	0.000	0.000
65	C	102	LEU	0	0.013	-0.007	37.706	-0.036	-0.036	0.000	0.000	0.000	0.000
66	C	103	THR	0	-0.068	-0.036	33.209	-0.145	-0.145	0.000	0.000	0.000	0.000
67	C	104	LEU	0	-0.009	0.019	32.835	-0.250	-0.250	0.000	0.000	0.000	0.000
68	C	105	PRO	0	0.018	0.008	34.101	-0.201	-0.201	0.000	0.000	0.000	0.000
69	C	106	ALA	0	0.048	0.033	32.420	-0.057	-0.057	0.000	0.000	0.000	0.000
70	C	107	LEU	0	-0.020	-0.007	27.293	-0.374	-0.374	0.000	0.000	0.000	0.000
71	C	108	ILE	0	-0.023	-0.015	30.426	-0.246	-0.246	0.000	0.000	0.000	0.000
72	C	109	PHE	0	0.026	0.016	32.207	-0.109	-0.109	0.000	0.000	0.000	0.000
73	C	110	TYR	0	0.009	0.007	22.584	-0.306	-0.306	0.000	0.000	0.000	0.000
74	C	111	TYR	0	-0.028	-0.026	23.838	-0.372	-0.372	0.000	0.000	0.000	0.000
75	C	112	PHE	0	0.057	0.020	28.997	-0.101	-0.101	0.000	0.000	0.000	0.000
76	C	113	ASN	0	-0.072	-0.021	29.989	0.226	0.226	0.000	0.000	0.000	0.000
77	C	114	LYS	1	0.945	0.968	27.091	9.540	9.540	0.000	0.000	0.000	0.000
78	C	115	THR	0	-0.085	-0.041	23.561	-0.926	-0.926	0.000	0.000	0.000	0.000
79	C	116	ASP	-1	-0.812	-0.882	24.357	-12.034	-12.034	0.000	0.000	0.000	0.000
80	C	117	TRP	0	-0.068	-0.053	25.895	0.434	0.434	0.000	0.000	0.000	0.000
81	C	118	ILE	0	0.059	0.022	27.613	-0.188	-0.188	0.000	0.000	0.000	0.000
82	C	119	PHE	0	-0.008	0.001	30.497	0.156	0.156	0.000	0.000	0.000	0.000
83	C	120	GLY	0	0.046	0.032	28.632	0.122	0.122	0.000	0.000	0.000	0.000
84	C	121	ASP	-1	-0.786	-0.906	24.670	-12.644	-12.644	0.000	0.000	0.000	0.000
85	C	122	ALA	0	0.046	0.022	27.195	-0.120	-0.120	0.000	0.000	0.000	0.000
86	C	123	MET	0	0.034	0.023	29.905	0.181	0.181	0.000	0.000	0.000	0.000
87	C	124	CYS	0	-0.022	0.024	21.812	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	125	LYS	1	0.865	0.919	23.367	12.980	12.980	0.000	0.000	0.000	0.000
89	C	126	LEU	0	0.022	0.015	27.117	0.021	0.021	0.000	0.000	0.000	0.000
90	C	127	GLN	0	-0.014	-0.022	28.118	0.198	0.198	0.000	0.000	0.000	0.000
91	C	128	ARG	1	0.794	0.886	23.692	12.299	12.299	0.000	0.000	0.000	0.000
92	C	129	PHE	0	0.014	0.016	26.888	0.075	0.075	0.000	0.000	0.000	0.000
93	C	130	ILE	0	0.045	0.013	28.947	0.138	0.138	0.000	0.000	0.000	0.000
94	C	131	PHE	0	-0.016	0.009	25.509	0.119	0.119	0.000	0.000	0.000	0.000
95	C	132	HIS	0	-0.023	-0.032	23.633	0.220	0.220	0.000	0.000	0.000	0.000
96	C	133	VAL	0	0.008	0.005	28.293	0.128	0.128	0.000	0.000	0.000	0.000
97	C	134	ASN	0	-0.064	-0.042	31.710	0.084	0.084	0.000	0.000	0.000	0.000
98	C	135	LEU	0	-0.015	0.016	26.676	0.219	0.219	0.000	0.000	0.000	0.000
99	C	136	TYR	0	0.019	-0.029	25.124	0.024	0.024	0.000	0.000	0.000	0.000
100	C	137	GLY	0	0.042	0.026	31.411	0.212	0.212	0.000	0.000	0.000	0.000
101	C	138	SER	0	-0.051	-0.039	34.610	0.360	0.360	0.000	0.000	0.000	0.000
102	C	139	ILE	0	0.004	0.017	30.577	0.227	0.227	0.000	0.000	0.000	0.000
103	C	140	LEU	0	0.041	0.033	33.824	0.228	0.228	0.000	0.000	0.000	0.000
104	C	141	PHE	0	0.025	0.009	36.567	0.294	0.294	0.000	0.000	0.000	0.000
105	C	142	LEU	0	0.021	0.013	36.671	0.253	0.253	0.000	0.000	0.000	0.000
106	C	143	THR	0	0.006	0.006	36.840	0.138	0.138	0.000	0.000	0.000	0.000
107	C	144	CYS	0	-0.079	-0.035	39.426	0.191	0.191	0.000	0.000	0.000	0.000
108	C	145	ILE	0	-0.014	-0.019	42.378	0.226	0.226	0.000	0.000	0.000	0.000
109	C	146	SER	0	-0.005	-0.007	41.428	0.197	0.197	0.000	0.000	0.000	0.000
110	C	147	ALA	0	0.075	0.032	42.933	0.152	0.152	0.000	0.000	0.000	0.000
111	C	148	HIS	0	-0.049	-0.012	44.747	0.101	0.101	0.000	0.000	0.000	0.000
112	C	149	ARG	1	0.864	0.916	47.269	6.351	6.351	0.000	0.000	0.000	0.000
113	C	150	TYR	0	0.036	0.020	46.306	0.124	0.124	0.000	0.000	0.000	0.000
114	C	151	SER	0	-0.046	-0.034	48.299	0.119	0.119	0.000	0.000	0.000	0.000
115	C	152	GLY	0	-0.042	-0.025	50.551	0.124	0.124	0.000	0.000	0.000	0.000
116	C	153	VAL	0	0.005	0.005	51.102	0.122	0.122	0.000	0.000	0.000	0.000
117	C	154	VAL	0	-0.003	0.003	49.761	0.086	0.086	0.000	0.000	0.000	0.000
118	C	155	TYR	0	-0.028	-0.008	49.986	0.121	0.121	0.000	0.000	0.000	0.000
119	C	156	PRO	0	0.055	0.046	54.850	0.023	0.023	0.000	0.000	0.000	0.000
120	C	157	LEU	0	0.027	-0.004	57.098	-0.019	-0.019	0.000	0.000	0.000	0.000
121	C	158	LYS	1	0.968	0.985	56.464	5.528	5.528	0.000	0.000	0.000	0.000
122	C	159	SER	0	-0.014	-0.014	53.402	-0.099	-0.099	0.000	0.000	0.000	0.000
123	C	160	LEU	0	0.030	0.025	54.758	-0.099	-0.099	0.000	0.000	0.000	0.000
124	C	161	GLY	0	-0.002	0.000	56.349	-0.035	-0.035	0.000	0.000	0.000	0.000
125	C	162	ARG	1	0.956	0.960	49.269	6.125	6.125	0.000	0.000	0.000	0.000
126	C	163	LEU	0	0.030	0.024	50.406	-0.118	-0.118	0.000	0.000	0.000	0.000
127	C	164	LYS	1	0.935	0.988	52.676	5.708	5.708	0.000	0.000	0.000	0.000
128	C	165	LYS	1	0.928	0.944	52.323	5.581	5.581	0.000	0.000	0.000	0.000
129	C	166	LYS	1	0.968	0.981	51.440	5.594	5.594	0.000	0.000	0.000	0.000
130	C	167	ASN	0	0.000	0.004	49.689	-0.058	-0.058	0.000	0.000	0.000	0.000
131	C	168	ALA	0	0.045	0.043	47.366	-0.129	-0.129	0.000	0.000	0.000	0.000
132	C	169	ILE	0	0.005	0.012	46.538	-0.137	-0.137	0.000	0.000	0.000	0.000
133	C	170	CYS	0	-0.009	0.001	46.358	-0.169	-0.169	0.000	0.000	0.000	0.000
134	C	171	ILE	0	0.042	0.014	42.651	-0.151	-0.151	0.000	0.000	0.000	0.000
135	C	172	SER	0	0.014	-0.020	42.182	-0.208	-0.208	0.000	0.000	0.000	0.000
136	C	173	VAL	0	-0.021	-0.003	41.630	-0.171	-0.171	0.000	0.000	0.000	0.000
137	C	174	LEU	0	0.009	0.007	40.692	-0.182	-0.182	0.000	0.000	0.000	0.000
138	C	175	VAL	0	-0.005	0.002	37.155	-0.254	-0.254	0.000	0.000	0.000	0.000
139	C	176	TRP	0	-0.019	-0.028	36.628	-0.356	-0.356	0.000	0.000	0.000	0.000
140	C	177	LEU	0	0.002	0.009	36.493	-0.237	-0.237	0.000	0.000	0.000	0.000
141	C	178	ILE	0	0.003	-0.002	33.613	-0.272	-0.272	0.000	0.000	0.000	0.000
142	C	179	VAL	0	0.004	0.002	31.674	-0.377	-0.377	0.000	0.000	0.000	0.000
143	C	180	VAL	0	-0.009	-0.002	31.509	-0.353	-0.353	0.000	0.000	0.000	0.000
144	C	181	VAL	0	0.022	0.009	31.560	-0.301	-0.301	0.000	0.000	0.000	0.000
145	C	182	ALA	0	0.025	0.021	28.779	-0.407	-0.407	0.000	0.000	0.000	0.000
146	C	183	ILE	0	-0.009	0.002	26.774	-0.601	-0.601	0.000	0.000	0.000	0.000
147	C	184	SER	0	-0.011	-0.005	27.335	-0.350	-0.350	0.000	0.000	0.000	0.000
148	C	185	PRO	0	0.005	0.008	23.702	-0.207	-0.207	0.000	0.000	0.000	0.000
149	C	186	ILE	0	-0.016	-0.002	23.017	-0.651	-0.651	0.000	0.000	0.000	0.000
150	C	187	LEU	0	0.012	0.023	24.238	-0.252	-0.252	0.000	0.000	0.000	0.000
151	C	188	PHE	0	-0.023	0.008	18.829	0.061	0.061	0.000	0.000	0.000	0.000
152	C	189	TYR	0	-0.011	-0.025	17.294	-0.085	-0.085	0.000	0.000	0.000	0.000
153	C	190	SER	0	-0.028	-0.008	19.613	-0.620	-0.620	0.000	0.000	0.000	0.000
154	C	191	GLY	0	0.073	0.022	21.736	0.260	0.260	0.000	0.000	0.000	0.000
155	C	192	THR	0	-0.030	-0.024	22.185	-0.068	-0.068	0.000	0.000	0.000	0.000
156	C	193	GLY	0	0.024	0.007	19.271	-0.489	-0.489	0.000	0.000	0.000	0.000
157	C	194	VAL	0	-0.005	0.016	20.245	0.177	0.177	0.000	0.000	0.000	0.000
158	C	195	ARG	1	0.772	0.882	18.529	12.883	12.883	0.000	0.000	0.000	0.000
159	C	196	LYS	1	1.000	0.981	14.101	20.681	20.681	0.000	0.000	0.000	0.000
160	C	197	ASN	0	0.019	0.006	19.296	0.042	0.042	0.000	0.000	0.000	0.000
161	C	198	LYS	1	0.983	0.984	21.779	14.726	14.726	0.000	0.000	0.000	0.000
162	C	199	THR	0	0.006	0.038	23.052	0.093	0.093	0.000	0.000	0.000	0.000
163	C	200	ILE	0	-0.001	-0.006	22.759	-0.858	-0.858	0.000	0.000	0.000	0.000
164	C	201	THR	0	-0.038	-0.029	18.677	0.196	0.196	0.000	0.000	0.000	0.000
165	C	203	TYR	0	-0.030	-0.020	15.417	-0.051	-0.051	0.000	0.000	0.000	0.000
166	C	204	ASP	-1	-0.763	-0.882	20.013	-12.637	-12.637	0.000	0.000	0.000	0.000
167	C	205	THR	0	-0.049	-0.029	16.427	-0.421	-0.421	0.000	0.000	0.000	0.000
168	C	206	THR	0	0.011	0.003	14.628	0.247	0.247	0.000	0.000	0.000	0.000
169	C	207	SER	0	0.044	0.027	14.231	-0.821	-0.821	0.000	0.000	0.000	0.000
170	C	208	ASP	-1	-0.850	-0.950	8.767	-28.523	-28.523	0.000	0.000	0.000	0.000
171	C	209	GLU	-1	-0.879	-0.907	9.793	-22.456	-22.456	0.000	0.000	0.000	0.000
172	C	210	TYR	0	0.050	0.013	11.369	0.016	0.016	0.000	0.000	0.000	0.000
173	C	211	LEU	0	-0.041	-0.016	9.584	0.959	0.959	0.000	0.000	0.000	0.000
174	C	212	ARG	1	0.896	0.929	5.957	35.010	35.010	0.000	0.000	0.000	0.000
175	C	213	SER	0	-0.003	0.010	11.831	1.473	1.473	0.000	0.000	0.000	0.000
176	C	214	TYR	0	0.068	0.046	15.235	0.978	0.978	0.000	0.000	0.000	0.000
177	C	215	PHE	0	-0.008	-0.012	13.388	0.826	0.826	0.000	0.000	0.000	0.000
178	C	216	ILE	0	0.060	0.030	15.384	0.929	0.929	0.000	0.000	0.000	0.000
179	C	217	TYR	0	0.012	-0.010	17.708	0.745	0.745	0.000	0.000	0.000	0.000
180	C	218	SER	0	0.044	0.021	18.230	0.710	0.710	0.000	0.000	0.000	0.000
181	C	219	MET	0	-0.058	-0.005	17.675	0.637	0.637	0.000	0.000	0.000	0.000
182	C	220	CYS	0	-0.017	-0.010	20.711	0.717	0.717	0.000	0.000	0.000	0.000
183	C	221	THR	0	0.006	0.004	23.475	0.380	0.380	0.000	0.000	0.000	0.000
184	C	222	THR	0	-0.004	-0.013	22.244	0.543	0.543	0.000	0.000	0.000	0.000
185	C	223	VAL	0	0.041	0.016	23.976	0.474	0.474	0.000	0.000	0.000	0.000
186	C	224	ALA	0	-0.006	-0.005	26.448	0.457	0.457	0.000	0.000	0.000	0.000
187	C	225	MET	0	-0.033	-0.016	28.230	0.508	0.508	0.000	0.000	0.000	0.000
188	C	226	PHE	0	0.019	0.002	26.625	0.171	0.171	0.000	0.000	0.000	0.000
189	C	227	CYS	0	-0.056	-0.022	26.608	0.206	0.206	0.000	0.000	0.000	0.000
190	C	228	VAL	0	0.028	0.016	29.484	0.311	0.311	0.000	0.000	0.000	0.000
191	C	229	PRO	0	-0.008	-0.005	31.475	0.297	0.297	0.000	0.000	0.000	0.000
192	C	230	LEU	0	0.037	0.029	31.040	0.275	0.275	0.000	0.000	0.000	0.000
193	C	231	VAL	0	0.011	0.005	32.715	0.257	0.257	0.000	0.000	0.000	0.000
194	C	232	LEU	0	-0.018	-0.005	35.309	0.298	0.298	0.000	0.000	0.000	0.000
195	C	233	ILE	0	-0.017	0.001	36.219	0.275	0.275	0.000	0.000	0.000	0.000
196	C	234	LEU	0	0.019	0.005	35.167	0.235	0.235	0.000	0.000	0.000	0.000
197	C	235	GLY	0	0.010	0.017	39.138	0.194	0.194	0.000	0.000	0.000	0.000
198	C	236	CYS	0	-0.085	-0.049	41.231	0.250	0.250	0.000	0.000	0.000	0.000
199	C	237	TYR	0	0.025	-0.015	40.577	0.183	0.183	0.000	0.000	0.000	0.000
200	C	238	GLY	0	0.045	0.031	43.064	0.150	0.150	0.000	0.000	0.000	0.000
201	C	239	LEU	0	-0.045	-0.028	44.640	0.194	0.194	0.000	0.000	0.000	0.000
202	C	240	ILE	0	0.000	0.001	45.947	0.165	0.165	0.000	0.000	0.000	0.000
203	C	241	VAL	0	0.008	0.004	46.435	0.150	0.150	0.000	0.000	0.000	0.000
204	C	242	ARG	1	0.980	0.995	48.784	6.358	6.358	0.000	0.000	0.000	0.000
205	C	243	ALA	0	-0.005	-0.007	50.674	0.127	0.127	0.000	0.000	0.000	0.000
206	C	244	LEU	0	-0.030	-0.022	51.012	0.126	0.126	0.000	0.000	0.000	0.000
207	C	245	ILE	0	-0.011	0.013	51.991	0.093	0.093	0.000	0.000	0.000	0.000
208	C	246	TYR	0	-0.021	-0.004	53.508	0.025	0.025	0.000	0.000	0.000	0.000
209	C	247	LYS	1	0.819	0.914	56.850	5.292	5.292	0.000	0.000	0.000	0.000
210	C	1001	MET	0	0.062	0.046	58.918	-0.041	-0.041	0.000	0.000	0.000	0.000
211	C	1002	LYS	1	0.777	0.875	57.094	5.414	5.414	0.000	0.000	0.000	0.000
212	C	1003	LYS	1	0.908	0.962	62.496	4.889	4.889	0.000	0.000	0.000	0.000
213	C	1004	TYR	0	0.002	-0.019	63.145	-0.072	-0.072	0.000	0.000	0.000	0.000
214	C	1005	THR	0	-0.048	-0.024	67.645	0.075	0.075	0.000	0.000	0.000	0.000
215	C	1006	CYS	0	0.008	0.018	70.031	-0.009	-0.009	0.000	0.000	0.000	0.000
216	C	1007	THR	0	-0.028	-0.042	70.699	0.040	0.040	0.000	0.000	0.000	0.000
217	C	1008	VAL	0	0.012	0.006	73.207	0.019	0.019	0.000	0.000	0.000	0.000
218	C	1009	CYS	0	-0.062	-0.029	76.118	0.035	0.035	0.000	0.000	0.000	0.000
219	C	1010	GLY	0	-0.011	0.005	73.028	0.009	0.009	0.000	0.000	0.000	0.000
220	C	1011	TYR	0	0.048	0.008	73.018	-0.052	-0.052	0.000	0.000	0.000	0.000
221	C	1012	ILE	0	-0.056	-0.028	68.549	-0.056	-0.056	0.000	0.000	0.000	0.000
222	C	1013	TYR	0	0.042	0.016	68.907	0.045	0.045	0.000	0.000	0.000	0.000
223	C	1014	ASN	0	-0.027	-0.062	67.275	-0.181	-0.181	0.000	0.000	0.000	0.000
224	C	1015	PRO	0	0.059	0.028	65.073	0.045	0.045	0.000	0.000	0.000	0.000
225	C	1016	GLU	-1	-0.972	-0.977	63.561	-4.975	-4.975	0.000	0.000	0.000	0.000
226	C	1017	ASP	-1	-0.857	-0.916	67.934	-4.492	-4.492	0.000	0.000	0.000	0.000
227	C	1018	GLY	0	-0.018	-0.006	71.229	0.051	0.051	0.000	0.000	0.000	0.000
228	C	1019	ASP	-1	-0.858	-0.933	72.881	-4.085	-4.085	0.000	0.000	0.000	0.000
229	C	1020	PRO	0	-0.003	-0.006	75.903	0.040	0.040	0.000	0.000	0.000	0.000
230	C	1021	ASP	-1	-0.921	-0.946	78.291	-3.872	-3.872	0.000	0.000	0.000	0.000
231	C	1022	ASN	0	-0.098	-0.059	79.714	0.096	0.096	0.000	0.000	0.000	0.000
232	C	1023	GLY	0	0.004	0.005	79.694	-0.013	-0.013	0.000	0.000	0.000	0.000
233	C	1024	VAL	0	-0.030	-0.004	73.426	-0.048	-0.048	0.000	0.000	0.000	0.000
234	C	1025	ASN	0	0.038	0.009	73.518	0.021	0.021	0.000	0.000	0.000	0.000
235	C	1026	PRO	0	0.005	0.015	71.735	-0.057	-0.057	0.000	0.000	0.000	0.000
236	C	1027	GLY	0	-0.042	-0.020	67.589	-0.011	-0.011	0.000	0.000	0.000	0.000
237	C	1028	THR	0	-0.018	-0.009	67.545	-0.053	-0.053	0.000	0.000	0.000	0.000
238	C	1029	ASP	-1	-0.822	-0.913	63.622	-4.985	-4.985	0.000	0.000	0.000	0.000
239	C	1030	PHE	0	0.030	0.010	66.639	0.046	0.046	0.000	0.000	0.000	0.000
240	C	1031	LYS	1	0.786	0.885	62.551	5.031	5.031	0.000	0.000	0.000	0.000
241	C	1032	ASP	-1	-0.870	-0.943	66.831	-4.742	-4.742	0.000	0.000	0.000	0.000
242	C	1033	ILE	0	-0.052	-0.004	69.638	0.056	0.056	0.000	0.000	0.000	0.000
243	C	1034	PRO	0	0.035	0.024	72.853	-0.034	-0.034	0.000	0.000	0.000	0.000
244	C	1035	ASP	-1	-0.908	-0.968	73.707	-4.311	-4.311	0.000	0.000	0.000	0.000
245	C	1036	ASP	-1	-0.964	-0.977	76.149	-3.981	-3.981	0.000	0.000	0.000	0.000
246	C	1037	TRP	0	-0.058	-0.028	74.388	0.009	0.009	0.000	0.000	0.000	0.000
247	C	1038	VAL	0	-0.007	-0.011	77.775	-0.026	-0.026	0.000	0.000	0.000	0.000
248	C	1039	CYS	0	-0.062	0.001	76.837	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	1040	PRO	0	0.046	0.025	77.456	0.055	0.055	0.000	0.000	0.000	0.000
250	C	1041	LEU	0	-0.025	-0.036	78.372	0.035	0.035	0.000	0.000	0.000	0.000
251	C	1042	CYS	0	-0.104	-0.053	79.637	0.017	0.017	0.000	0.000	0.000	0.000
252	C	1043	GLY	0	0.038	0.027	81.850	0.028	0.028	0.000	0.000	0.000	0.000
253	C	1044	VAL	0	-0.015	-0.005	77.349	0.010	0.010	0.000	0.000	0.000	0.000
254	C	1045	GLY	0	0.110	0.051	77.753	-0.018	-0.018	0.000	0.000	0.000	0.000
255	C	1046	LYS	1	0.876	0.928	70.534	4.412	4.412	0.000	0.000	0.000	0.000
256	C	1047	ASP	-1	-0.875	-0.929	72.205	-4.259	-4.259	0.000	0.000	0.000	0.000
257	C	1048	GLN	0	-0.070	-0.026	72.468	-0.038	-0.038	0.000	0.000	0.000	0.000
258	C	1049	PHE	0	0.007	0.001	70.240	0.003	0.003	0.000	0.000	0.000	0.000
259	C	1050	GLU	-1	-0.940	-0.958	66.204	-4.787	-4.787	0.000	0.000	0.000	0.000
260	C	1051	GLU	-1	-0.825	-0.892	60.177	-5.193	-5.193	0.000	0.000	0.000	0.000
261	C	1052	VAL	0	-0.023	-0.008	62.897	-0.047	-0.047	0.000	0.000	0.000	0.000
262	C	1053	GLU	-1	-0.810	-0.891	56.235	-5.613	-5.613	0.000	0.000	0.000	0.000
263	C	1054	GLU	-1	-0.921	-0.967	58.329	-5.437	-5.437	0.000	0.000	0.000	0.000
264	C	253	PRO	0	-0.018	-0.028	57.293	-0.117	-0.117	0.000	0.000	0.000	0.000
265	C	254	LEU	0	-0.004	0.001	53.451	-0.118	-0.118	0.000	0.000	0.000	0.000
266	C	255	ARG	1	0.923	0.962	53.258	5.383	5.383	0.000	0.000	0.000	0.000
267	C	256	ARG	1	0.927	0.967	52.431	5.298	5.298	0.000	0.000	0.000	0.000
268	C	257	LYS	1	0.815	0.908	51.336	5.648	5.648	0.000	0.000	0.000	0.000
269	C	258	SER	0	-0.022	-0.032	48.861	-0.178	-0.178	0.000	0.000	0.000	0.000
270	C	259	ILE	0	0.029	0.018	47.709	-0.177	-0.177	0.000	0.000	0.000	0.000
271	C	260	TYR	0	0.010	-0.003	47.268	-0.105	-0.105	0.000	0.000	0.000	0.000
272	C	261	LEU	0	-0.029	-0.016	43.630	-0.144	-0.144	0.000	0.000	0.000	0.000
273	C	262	VAL	0	0.005	0.006	43.247	-0.197	-0.197	0.000	0.000	0.000	0.000
274	C	263	ILE	0	0.029	0.016	42.206	-0.201	-0.201	0.000	0.000	0.000	0.000
275	C	264	ILE	0	-0.009	0.006	41.800	-0.186	-0.186	0.000	0.000	0.000	0.000
276	C	265	VAL	0	0.018	0.004	38.316	-0.223	-0.223	0.000	0.000	0.000	0.000
277	C	266	LEU	0	0.005	0.002	37.609	-0.288	-0.288	0.000	0.000	0.000	0.000
278	C	267	THR	0	-0.007	-0.005	36.759	-0.235	-0.235	0.000	0.000	0.000	0.000
279	C	268	VAL	0	0.004	0.001	35.293	-0.214	-0.214	0.000	0.000	0.000	0.000
280	C	269	PHE	0	0.008	-0.015	32.177	-0.354	-0.354	0.000	0.000	0.000	0.000
281	C	270	ALA	0	-0.011	0.001	31.987	-0.362	-0.362	0.000	0.000	0.000	0.000
282	C	271	VAL	0	-0.022	-0.005	31.968	-0.255	-0.255	0.000	0.000	0.000	0.000
283	C	272	SER	0	-0.022	-0.019	30.898	-0.190	-0.190	0.000	0.000	0.000	0.000
284	C	273	TYR	0	0.015	-0.010	29.213	-0.333	-0.333	0.000	0.000	0.000	0.000
285	C	274	ILE	0	0.010	0.008	27.771	-0.464	-0.464	0.000	0.000	0.000	0.000
286	C	275	PRO	0	0.009	0.006	26.232	-0.574	-0.574	0.000	0.000	0.000	0.000
287	C	276	PHE	0	0.046	0.019	23.501	-0.670	-0.670	0.000	0.000	0.000	0.000
288	C	277	HIS	0	0.022	0.015	22.832	-0.776	-0.776	0.000	0.000	0.000	0.000
289	C	278	VAL	0	0.020	0.030	21.545	-0.767	-0.767	0.000	0.000	0.000	0.000
290	C	279	MET	0	-0.010	-0.002	19.268	-0.826	-0.826	0.000	0.000	0.000	0.000
291	C	280	LYS	1	0.880	0.934	18.432	13.723	13.723	0.000	0.000	0.000	0.000
292	C	281	THR	0	-0.016	-0.019	17.162	-1.104	-1.104	0.000	0.000	0.000	0.000
293	C	282	MET	0	-0.006	-0.009	15.497	-1.067	-1.067	0.000	0.000	0.000	0.000
294	C	283	ASN	0	0.030	0.002	14.041	-1.375	-1.375	0.000	0.000	0.000	0.000
295	C	284	LEU	0	-0.049	-0.018	12.791	-1.411	-1.411	0.000	0.000	0.000	0.000
296	C	285	ARG	1	0.875	0.920	10.905	19.896	19.896	0.000	0.000	0.000	0.000
297	C	286	ALA	0	0.016	0.016	9.622	-2.318	-2.318	0.000	0.000	0.000	0.000
298	C	287	ARG	1	0.777	0.882	8.458	20.204	20.204	0.000	0.000	0.000	0.000
299	C	288	LEU	0	-0.070	-0.018	6.534	-3.715	-3.715	0.000	0.000	0.000	0.000
300	C	289	ASP	-1	-0.750	-0.856	5.203	-34.563	-34.563	0.000	0.000	0.000	0.000
301	C	290	PHE	0	-0.016	-0.004	6.991	-1.011	-1.011	0.000	0.000	0.000	0.000
304	C	293	PRO	0	0.059	0.008	7.181	2.522	2.522	0.000	0.000	0.000	0.000
305	C	294	ALA	0	0.015	0.013	10.158	1.507	1.507	0.000	0.000	0.000	0.000
306	C	295	MET	0	0.018	0.019	10.316	1.678	1.678	0.000	0.000	0.000	0.000
307	C	297	ALA	0	0.125	0.065	12.684	0.663	0.663	0.000	0.000	0.000	0.000
308	C	298	PHE	0	-0.048	-0.020	14.473	1.190	1.190	0.000	0.000	0.000	0.000
309	C	299	ASN	0	0.014	-0.021	9.893	1.608	1.608	0.000	0.000	0.000	0.000
310	C	300	ASP	-1	-0.764	-0.865	14.016	-17.225	-17.225	0.000	0.000	0.000	0.000
311	C	301	ARG	1	0.930	0.960	16.655	14.842	14.842	0.000	0.000	0.000	0.000
312	C	302	VAL	0	-0.014	0.021	15.395	0.715	0.715	0.000	0.000	0.000	0.000
313	C	303	TYR	0	0.045	0.021	15.801	0.787	0.787	0.000	0.000	0.000	0.000
314	C	304	ALA	0	0.000	-0.007	17.665	0.612	0.612	0.000	0.000	0.000	0.000
315	C	305	THR	0	0.031	-0.009	20.944	0.764	0.764	0.000	0.000	0.000	0.000
316	C	306	TYR	0	-0.028	-0.007	18.146	0.093	0.093	0.000	0.000	0.000	0.000
317	C	307	GLN	0	-0.038	-0.006	20.010	0.717	0.717	0.000	0.000	0.000	0.000
318	C	308	VAL	0	0.032	0.014	23.436	0.361	0.361	0.000	0.000	0.000	0.000
319	C	309	THR	0	-0.017	-0.015	23.737	0.254	0.254	0.000	0.000	0.000	0.000
320	C	310	ARG	1	0.852	0.909	20.457	13.541	13.541	0.000	0.000	0.000	0.000
321	C	311	GLY	0	0.014	0.017	25.875	0.267	0.267	0.000	0.000	0.000	0.000
322	C	312	LEU	0	-0.009	-0.008	28.980	0.276	0.276	0.000	0.000	0.000	0.000
323	C	313	ALA	0	0.010	0.016	27.589	0.315	0.315	0.000	0.000	0.000	0.000
324	C	314	SER	0	-0.014	0.002	29.727	0.144	0.144	0.000	0.000	0.000	0.000
325	C	315	LEU	0	0.018	0.011	32.419	0.262	0.262	0.000	0.000	0.000	0.000
326	C	316	ASN	0	0.048	0.008	32.593	0.242	0.242	0.000	0.000	0.000	0.000
327	C	317	SER	0	-0.023	-0.019	36.175	0.173	0.173	0.000	0.000	0.000	0.000
328	C	318	CYS	0	-0.057	-0.022	38.071	0.132	0.132	0.000	0.000	0.000	0.000
329	C	319	VAL	0	-0.012	0.009	38.770	0.181	0.181	0.000	0.000	0.000	0.000
330	C	320	ASN	0	0.003	-0.032	37.817	0.201	0.201	0.000	0.000	0.000	0.000
331	C	321	PRO	0	0.003	-0.013	41.610	0.154	0.154	0.000	0.000	0.000	0.000
332	C	322	ILE	0	0.005	0.009	43.851	0.173	0.173	0.000	0.000	0.000	0.000
333	C	323	LEU	0	0.001	-0.002	41.328	0.142	0.142	0.000	0.000	0.000	0.000
334	C	324	TYR	0	0.009	-0.021	42.727	0.152	0.152	0.000	0.000	0.000	0.000
335	C	325	PHE	0	-0.034	-0.021	48.136	0.142	0.142	0.000	0.000	0.000	0.000
336	C	326	LEU	0	-0.008	0.027	48.618	0.120	0.120	0.000	0.000	0.000	0.000
337	C	327	ALA	0	0.044	0.021	47.023	0.080	0.080	0.000	0.000	0.000	0.000
338	C	328	GLY	0	0.042	0.036	49.109	-0.003	-0.003	0.000	0.000	0.000	0.000
339	C	329	ASP	-1	-0.807	-0.883	50.405	-5.870	-5.870	0.000	0.000	0.000	0.000
340	C	330	THR	0	0.016	-0.004	53.857	-0.064	-0.064	0.000	0.000	0.000	0.000
341	C	331	PHE	0	0.020	0.004	51.308	0.097	0.097	0.000	0.000	0.000	0.000
342	C	332	ARG	1	0.912	0.951	57.338	5.352	5.352	0.000	0.000	0.000	0.000
343	C	333	ARG	1	0.965	0.996	60.304	5.126	5.126	0.000	0.000	0.000	0.000
344	C	334	ARG	1	0.936	0.975	62.200	4.715	4.715	0.000	0.000	0.000	0.000
345	C	335	LEU	0	-0.002	-0.010	62.973	-0.038	-0.038	0.000	0.000	0.000	0.000
346	C	336	SER	0	0.009	0.004	66.180	0.008	0.008	0.000	0.000	0.000	0.000
347	C	337	ARG	1	0.899	0.940	65.048	4.736	4.736	0.000	0.000	0.000	0.000
348	C	338	ALA	-1	-0.840	-0.896	70.251	-4.453	-4.453	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:38:SER)