FMO DATABASE

FMODB ID: QL4LY

Calculation Name: 3EC1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

Ligand 3-letter code: GDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EC1

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWU7

Base Structure: X-ray

Registration Date: 2025-10-05

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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4499450.648851
FMO2-HF: Nuclear repulsion	4378168.075547
FMO2-HF: Total energy	-121282.573304
FMO2-MP2: Total energy	-121634.670003

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(A:59:ASP)

Summations of interaction energy for fragment #1(A:59:ASP)

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.
10.961	13.149	5.15	-3.724	-3.614	-0.008

Interaction energy analysis for fragmet #1(A:59:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.031

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	61	PHE	0	0.042	0.008	3.288	-1.809	0.327	0.013	-0.898	-1.252	0.002
4	A	62	LEU	0	-0.041	-0.013	2.030	1.451	1.267	5.138	-2.770	-2.184	-0.010
5	A	63	SER	0	-0.022	-0.012	4.319	3.588	3.824	-0.001	-0.056	-0.178	0.000
6	A	64	MET	0	0.016	0.016	6.332	1.317	1.317	0.000	0.000	0.000	0.000
7	A	65	LEU	0	-0.024	-0.026	7.721	0.805	0.805	0.000	0.000	0.000	0.000
8	A	66	HIS	0	-0.039	-0.021	8.295	0.305	0.305	0.000	0.000	0.000	0.000
9	A	67	ARG	1	0.973	0.992	10.070	0.871	0.871	0.000	0.000	0.000	0.000
10	A	68	ILE	0	-0.035	-0.010	12.091	0.272	0.272	0.000	0.000	0.000	0.000
11	A	69	GLY	0	0.027	0.042	13.099	0.215	0.215	0.000	0.000	0.000	0.000
12	A	70	GLU	-1	-0.896	-0.949	13.773	-0.607	-0.607	0.000	0.000	0.000	0.000
13	A	71	SER	0	-0.074	-0.049	16.260	0.178	0.178	0.000	0.000	0.000	0.000
14	A	72	LYS	1	0.859	0.922	18.447	0.818	0.818	0.000	0.000	0.000	0.000
15	A	73	ALA	0	0.007	0.015	19.491	0.038	0.038	0.000	0.000	0.000	0.000
16	A	74	LEU	0	-0.003	0.010	20.090	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	75	VAL	0	0.011	-0.001	16.880	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	76	VAL	0	-0.004	-0.008	19.827	0.069	0.069	0.000	0.000	0.000	0.000
19	A	77	ASN	0	0.042	0.017	17.204	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	78	ILE	0	-0.034	-0.015	19.225	0.140	0.140	0.000	0.000	0.000	0.000
21	A	79	VAL	0	-0.003	-0.014	19.217	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	80	ASP	-1	-0.783	-0.896	21.321	-0.813	-0.813	0.000	0.000	0.000	0.000
23	A	81	ILE	0	-0.024	-0.009	23.601	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	82	PHE	0	-0.055	-0.037	26.532	0.046	0.046	0.000	0.000	0.000	0.000
25	A	83	ASP	-1	-0.790	-0.906	22.296	-1.232	-1.232	0.000	0.000	0.000	0.000
26	A	84	PHE	0	0.042	0.042	21.668	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	85	ASN	0	0.021	0.000	20.720	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	86	GLY	0	0.043	0.017	18.553	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	87	SER	0	-0.030	-0.025	17.715	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	88	PHE	0	0.030	0.022	16.755	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	89	ILE	0	0.027	0.018	11.062	-0.206	-0.206	0.000	0.000	0.000	0.000
32	A	90	PRO	0	0.000	-0.004	12.215	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	91	GLY	0	-0.016	-0.019	10.163	-0.673	-0.673	0.000	0.000	0.000	0.000
34	A	92	LEU	0	0.031	0.021	11.130	0.048	0.048	0.000	0.000	0.000	0.000
35	A	93	PRO	0	0.023	0.008	13.105	0.075	0.075	0.000	0.000	0.000	0.000
36	A	94	ARG	1	0.897	0.957	8.811	4.360	4.360	0.000	0.000	0.000	0.000
37	A	95	PHE	0	-0.010	-0.009	7.333	-0.345	-0.345	0.000	0.000	0.000	0.000
38	A	96	ALA	0	0.003	0.002	12.655	0.245	0.245	0.000	0.000	0.000	0.000
39	A	97	ALA	0	-0.011	-0.001	15.644	0.142	0.142	0.000	0.000	0.000	0.000
40	A	98	ASP	-1	-0.841	-0.909	18.356	-0.757	-0.757	0.000	0.000	0.000	0.000
41	A	99	ASN	0	-0.061	-0.030	17.273	0.031	0.031	0.000	0.000	0.000	0.000
42	A	100	PRO	0	0.016	0.031	20.411	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	101	ILE	0	0.029	-0.003	18.766	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	102	LEU	0	-0.025	-0.008	22.140	0.078	0.078	0.000	0.000	0.000	0.000
45	A	103	LEU	0	-0.010	0.004	21.557	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	104	VAL	0	0.000	-0.015	23.143	0.115	0.115	0.000	0.000	0.000	0.000
47	A	105	GLY	0	0.021	0.007	23.867	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	106	ASN	0	0.030	-0.004	24.184	0.152	0.152	0.000	0.000	0.000	0.000
49	A	107	LYS	1	0.834	0.888	23.556	0.939	0.939	0.000	0.000	0.000	0.000
50	A	108	ALA	0	0.025	0.009	28.990	0.026	0.026	0.000	0.000	0.000	0.000
51	A	109	ASP	-1	-0.882	-0.920	31.922	-0.506	-0.506	0.000	0.000	0.000	0.000
52	A	110	LEU	0	-0.008	-0.002	29.962	0.028	0.028	0.000	0.000	0.000	0.000
53	A	111	LEU	0	-0.022	-0.002	32.496	0.004	0.004	0.000	0.000	0.000	0.000
54	A	112	PRO	0	0.022	0.016	34.832	0.025	0.025	0.000	0.000	0.000	0.000
55	A	113	ARG	1	0.886	0.918	38.421	0.325	0.325	0.000	0.000	0.000	0.000
56	A	114	SER	0	0.001	0.007	40.791	0.013	0.013	0.000	0.000	0.000	0.000
57	A	115	VAL	0	-0.020	-0.006	35.458	0.004	0.004	0.000	0.000	0.000	0.000
58	A	116	LYS	1	0.830	0.898	38.927	0.394	0.394	0.000	0.000	0.000	0.000
59	A	117	TYR	0	0.092	0.032	35.391	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	118	PRO	0	0.027	0.005	35.466	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	119	LYS	1	0.767	0.897	36.594	0.439	0.439	0.000	0.000	0.000	0.000
62	A	120	LEU	0	0.056	0.028	30.039	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	121	LEU	0	0.040	0.011	30.957	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	122	ARG	1	0.899	0.954	31.488	0.488	0.488	0.000	0.000	0.000	0.000
65	A	123	TRP	0	-0.015	-0.009	27.524	0.001	0.001	0.000	0.000	0.000	0.000
66	A	124	MET	0	0.019	0.009	26.749	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	125	ARG	1	0.967	1.004	26.496	0.642	0.642	0.000	0.000	0.000	0.000
68	A	126	ARG	1	0.966	0.986	27.160	0.629	0.629	0.000	0.000	0.000	0.000
69	A	127	MET	0	-0.006	-0.002	24.381	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	128	ALA	0	-0.003	0.003	22.889	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	129	GLU	-1	-0.840	-0.957	23.018	-0.942	-0.942	0.000	0.000	0.000	0.000
72	A	130	GLU	-1	-1.035	-1.006	24.713	-0.941	-0.941	0.000	0.000	0.000	0.000
73	A	131	LEU	0	-0.063	-0.024	19.850	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	132	GLY	0	0.001	0.002	19.713	-0.173	-0.173	0.000	0.000	0.000	0.000
75	A	133	LEU	0	-0.058	-0.023	18.855	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	134	CYS	0	0.017	0.004	21.021	0.090	0.090	0.000	0.000	0.000	0.000
77	A	135	PRO	0	-0.075	-0.023	24.012	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	136	VAL	0	0.023	0.019	24.913	0.069	0.069	0.000	0.000	0.000	0.000
79	A	137	ASP	-1	-0.844	-0.900	26.950	-0.555	-0.555	0.000	0.000	0.000	0.000
80	A	138	VAL	0	-0.057	-0.039	26.967	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	139	CYS	0	-0.038	-0.010	27.783	0.088	0.088	0.000	0.000	0.000	0.000
82	A	140	LEU	0	-0.046	-0.020	28.274	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	141	VAL	0	-0.011	-0.006	27.194	0.045	0.045	0.000	0.000	0.000	0.000
84	A	142	SER	0	-0.070	-0.056	29.697	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	143	ALA	0	0.068	0.029	26.473	0.036	0.036	0.000	0.000	0.000	0.000
86	A	144	ALA	0	-0.009	0.005	28.482	0.037	0.037	0.000	0.000	0.000	0.000
87	A	145	LYS	1	0.920	0.952	30.678	0.442	0.442	0.000	0.000	0.000	0.000
88	A	146	GLY	0	0.055	0.043	32.313	0.029	0.029	0.000	0.000	0.000	0.000
89	A	147	ILE	0	0.012	0.001	33.366	0.004	0.004	0.000	0.000	0.000	0.000
90	A	148	GLY	0	0.017	-0.001	32.489	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	149	MET	0	0.003	0.000	27.577	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	150	ALA	0	0.057	0.038	31.956	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	151	LYS	1	0.999	0.992	32.611	0.534	0.534	0.000	0.000	0.000	0.000
94	A	152	VAL	0	-0.001	-0.004	27.375	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	153	MET	0	0.026	0.019	27.274	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	154	GLU	-1	-0.953	-0.964	30.948	-0.382	-0.382	0.000	0.000	0.000	0.000
97	A	155	ALA	0	-0.032	-0.020	29.915	0.000	0.000	0.000	0.000	0.000	0.000
98	A	156	ILE	0	0.018	-0.001	25.495	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	157	ASN	0	-0.016	-0.011	28.100	0.004	0.004	0.000	0.000	0.000	0.000
100	A	158	ARG	1	0.928	0.975	30.745	0.491	0.491	0.000	0.000	0.000	0.000
101	A	159	TYR	0	-0.070	-0.085	27.220	0.022	0.022	0.000	0.000	0.000	0.000
102	A	160	ARG	1	0.882	0.952	25.925	0.395	0.395	0.000	0.000	0.000	0.000
103	A	161	GLU	-1	-0.956	-0.961	27.035	-0.464	-0.464	0.000	0.000	0.000	0.000
104	A	162	GLY	0	-0.014	-0.018	29.191	0.038	0.038	0.000	0.000	0.000	0.000
105	A	163	GLY	0	-0.015	0.006	25.853	0.028	0.028	0.000	0.000	0.000	0.000
106	A	164	ASP	-1	-0.780	-0.883	21.644	-0.462	-0.462	0.000	0.000	0.000	0.000
107	A	165	VAL	0	-0.041	-0.033	21.680	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	166	TYR	0	0.017	0.026	16.168	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	167	VAL	0	-0.031	-0.011	18.424	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	168	VAL	0	0.008	-0.008	13.363	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	169	GLY	0	0.045	0.004	14.651	0.230	0.230	0.000	0.000	0.000	0.000
112	A	170	CYS	0	-0.034	0.012	13.835	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	171	THR	0	0.066	0.041	13.786	0.238	0.238	0.000	0.000	0.000	0.000
114	A	172	ASN	0	-0.075	-0.052	16.199	0.109	0.109	0.000	0.000	0.000	0.000
115	A	173	VAL	0	0.009	0.032	18.402	0.144	0.144	0.000	0.000	0.000	0.000
116	A	174	GLY	0	-0.008	-0.011	20.697	0.111	0.111	0.000	0.000	0.000	0.000
117	A	175	LYS	1	0.853	0.937	15.439	1.601	1.601	0.000	0.000	0.000	0.000
118	A	176	SER	0	0.085	0.034	19.470	0.032	0.032	0.000	0.000	0.000	0.000
119	A	177	THR	0	-0.046	-0.017	21.528	0.062	0.062	0.000	0.000	0.000	0.000
120	A	178	PHE	0	0.004	-0.010	23.014	0.064	0.064	0.000	0.000	0.000	0.000
121	A	179	ILE	0	0.026	0.019	20.344	0.056	0.056	0.000	0.000	0.000	0.000
122	A	180	ASN	0	0.021	0.005	23.766	0.053	0.053	0.000	0.000	0.000	0.000
123	A	181	ARG	1	0.872	0.924	26.257	0.489	0.489	0.000	0.000	0.000	0.000
124	A	182	ILE	0	0.017	0.016	24.835	0.031	0.031	0.000	0.000	0.000	0.000
125	A	183	ILE	0	0.039	0.020	23.323	0.032	0.032	0.000	0.000	0.000	0.000
126	A	184	GLU	-1	-0.993	-0.973	27.644	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	185	GLU	-1	-0.815	-0.897	31.123	-0.285	-0.285	0.000	0.000	0.000	0.000
128	A	186	ALA	0	-0.016	-0.007	29.192	0.023	0.023	0.000	0.000	0.000	0.000
129	A	187	THR	0	0.009	-0.012	30.432	0.038	0.038	0.000	0.000	0.000	0.000
130	A	188	GLY	0	-0.036	-0.011	32.650	0.026	0.026	0.000	0.000	0.000	0.000
131	A	189	LYS	1	0.784	0.873	33.629	0.310	0.310	0.000	0.000	0.000	0.000
132	A	190	GLY	0	-0.007	0.006	35.532	0.009	0.009	0.000	0.000	0.000	0.000
133	A	191	ASN	0	-0.070	-0.039	30.306	0.023	0.023	0.000	0.000	0.000	0.000
134	A	192	VAL	0	0.008	-0.001	28.400	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	193	ILE	0	-0.034	-0.018	24.493	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	194	THR	0	-0.002	0.006	22.207	0.067	0.067	0.000	0.000	0.000	0.000
137	A	195	THR	0	-0.044	-0.022	19.010	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	196	SER	0	-0.029	-0.037	18.085	0.110	0.110	0.000	0.000	0.000	0.000
139	A	197	TYR	0	0.016	0.012	12.703	0.019	0.019	0.000	0.000	0.000	0.000
140	A	198	PHE	0	0.046	0.018	10.504	-0.159	-0.159	0.000	0.000	0.000	0.000
141	A	199	PRO	0	-0.061	-0.049	11.371	0.210	0.210	0.000	0.000	0.000	0.000
142	A	200	GLY	0	0.002	0.029	7.575	0.163	0.163	0.000	0.000	0.000	0.000
143	A	201	THR	0	-0.067	-0.054	7.724	0.991	0.991	0.000	0.000	0.000	0.000
144	A	202	THR	0	-0.023	-0.007	6.863	-0.553	-0.553	0.000	0.000	0.000	0.000
145	A	203	LEU	0	-0.077	-0.037	6.556	-0.980	-0.980	0.000	0.000	0.000	0.000
146	A	204	ASP	-1	-0.863	-0.925	10.423	0.264	0.264	0.000	0.000	0.000	0.000
147	A	205	MET	0	-0.096	-0.045	13.871	-0.499	-0.499	0.000	0.000	0.000	0.000
148	A	206	ILE	0	-0.041	-0.024	15.855	0.177	0.177	0.000	0.000	0.000	0.000
149	A	207	GLU	-1	-0.838	-0.885	19.577	-0.209	-0.209	0.000	0.000	0.000	0.000
150	A	208	ILE	0	-0.013	-0.021	21.793	0.065	0.065	0.000	0.000	0.000	0.000
151	A	209	PRO	0	0.021	0.013	24.937	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	210	LEU	0	-0.056	-0.023	25.979	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	211	GLU	-1	-0.859	-0.935	29.377	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	212	SER	0	-0.120	-0.069	31.546	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	213	GLY	0	-0.001	0.003	29.814	0.004	0.004	0.000	0.000	0.000	0.000
156	A	214	ALA	0	-0.006	0.028	26.491	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	215	THR	0	-0.013	-0.023	22.220	0.041	0.041	0.000	0.000	0.000	0.000
158	A	216	LEU	0	-0.032	-0.013	21.496	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	217	TYR	0	0.009	-0.010	17.610	0.048	0.048	0.000	0.000	0.000	0.000
160	A	218	ASP	-1	-0.870	-0.936	17.993	-1.320	-1.320	0.000	0.000	0.000	0.000
161	A	219	THR	0	0.057	0.017	11.744	0.105	0.105	0.000	0.000	0.000	0.000
162	A	220	PRO	0	0.045	0.007	10.091	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	221	GLY	0	-0.056	-0.028	11.907	-0.401	-0.401	0.000	0.000	0.000	0.000
164	A	222	ILE	0	-0.027	-0.018	9.617	0.114	0.114	0.000	0.000	0.000	0.000
165	A	223	ILE	0	0.024	0.006	8.440	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	224	ASN	0	0.009	-0.002	10.161	0.181	0.181	0.000	0.000	0.000	0.000
167	A	225	HIS	0	-0.004	-0.009	11.270	-0.456	-0.456	0.000	0.000	0.000	0.000
168	A	226	HIS	0	-0.035	0.007	13.805	0.137	0.137	0.000	0.000	0.000	0.000
169	A	227	GLN	0	0.025	0.004	17.208	0.222	0.222	0.000	0.000	0.000	0.000
170	A	228	MET	0	-0.015	-0.005	19.654	0.043	0.043	0.000	0.000	0.000	0.000
171	A	229	ALA	0	-0.059	-0.043	20.741	0.056	0.056	0.000	0.000	0.000	0.000
172	A	230	HIS	0	-0.033	-0.003	15.903	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	231	PHE	0	-0.037	-0.003	19.498	0.011	0.011	0.000	0.000	0.000	0.000
174	A	232	VAL	0	0.048	0.005	22.506	0.102	0.102	0.000	0.000	0.000	0.000
175	A	233	ASP	-1	-0.753	-0.867	23.633	-0.505	-0.505	0.000	0.000	0.000	0.000
176	A	234	ALA	0	0.011	-0.004	24.225	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	235	ARG	1	0.799	0.888	26.041	0.355	0.355	0.000	0.000	0.000	0.000
178	A	236	ASP	-1	-0.739	-0.856	28.776	-0.444	-0.444	0.000	0.000	0.000	0.000
179	A	237	LEU	0	0.029	0.019	22.972	0.003	0.003	0.000	0.000	0.000	0.000
180	A	238	LYS	1	0.886	0.935	27.378	0.419	0.419	0.000	0.000	0.000	0.000
181	A	239	ILE	0	-0.024	-0.003	30.307	0.014	0.014	0.000	0.000	0.000	0.000
182	A	240	ILE	0	0.018	0.011	27.269	0.011	0.011	0.000	0.000	0.000	0.000
183	A	241	THR	0	-0.034	-0.007	27.802	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	242	PRO	0	-0.005	0.012	29.879	0.043	0.043	0.000	0.000	0.000	0.000
185	A	243	LYS	1	0.906	0.950	32.339	0.355	0.355	0.000	0.000	0.000	0.000
186	A	244	ARG	1	0.895	0.936	34.578	0.353	0.353	0.000	0.000	0.000	0.000
187	A	245	GLU	-1	-0.757	-0.848	35.602	-0.392	-0.392	0.000	0.000	0.000	0.000
188	A	246	ILE	0	-0.029	0.002	32.923	0.018	0.018	0.000	0.000	0.000	0.000
189	A	247	HIS	0	0.001	0.001	37.427	0.006	0.006	0.000	0.000	0.000	0.000
190	A	248	PRO	0	0.003	-0.001	40.429	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	249	ARG	1	0.835	0.915	37.402	0.425	0.425	0.000	0.000	0.000	0.000
192	A	250	VAL	0	-0.006	-0.001	42.810	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	251	TYR	0	0.041	0.013	41.020	0.021	0.021	0.000	0.000	0.000	0.000
194	A	252	GLN	0	0.031	0.015	45.873	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	253	LEU	0	-0.005	0.000	43.200	0.008	0.008	0.000	0.000	0.000	0.000
196	A	254	ASN	0	0.004	-0.009	47.924	0.004	0.004	0.000	0.000	0.000	0.000
197	A	255	GLU	-1	-0.772	-0.894	47.626	-0.286	-0.286	0.000	0.000	0.000	0.000
198	A	256	GLY	0	0.055	0.039	46.755	0.012	0.012	0.000	0.000	0.000	0.000
199	A	257	GLN	0	-0.025	0.003	45.776	0.002	0.002	0.000	0.000	0.000	0.000
200	A	258	THR	0	0.012	-0.014	39.991	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	259	LEU	0	-0.051	-0.024	39.654	0.019	0.019	0.000	0.000	0.000	0.000
202	A	260	PHE	0	0.026	0.003	36.025	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	261	PHE	0	-0.002	-0.015	33.705	0.024	0.024	0.000	0.000	0.000	0.000
204	A	262	GLY	0	0.052	0.029	33.497	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	263	GLY	0	0.015	-0.009	33.493	0.024	0.024	0.000	0.000	0.000	0.000
206	A	264	LEU	0	-0.015	0.001	28.159	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	265	ALA	0	0.009	-0.001	29.745	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	266	ARG	1	0.773	0.874	32.041	0.466	0.466	0.000	0.000	0.000	0.000
209	A	267	LEU	0	-0.011	0.002	34.794	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	268	ASP	-1	-0.734	-0.834	37.501	-0.381	-0.381	0.000	0.000	0.000	0.000
211	A	269	TYR	0	-0.053	-0.054	40.284	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	270	ILE	0	-0.016	-0.009	41.113	0.020	0.020	0.000	0.000	0.000	0.000
213	A	271	LYS	1	0.937	0.953	44.423	0.294	0.294	0.000	0.000	0.000	0.000
214	A	272	GLY	0	0.021	0.020	45.950	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	273	GLY	0	0.044	0.034	48.491	0.003	0.003	0.000	0.000	0.000	0.000
216	A	274	ARG	1	0.923	0.985	49.739	0.228	0.228	0.000	0.000	0.000	0.000
217	A	275	ARG	1	0.793	0.894	45.070	0.335	0.335	0.000	0.000	0.000	0.000
218	A	276	SER	0	0.001	-0.005	47.220	0.004	0.004	0.000	0.000	0.000	0.000
219	A	277	PHE	0	0.003	0.005	40.912	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	278	VAL	0	-0.016	-0.007	41.747	0.012	0.012	0.000	0.000	0.000	0.000
221	A	279	CYS	0	-0.033	0.000	37.257	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	280	TYR	0	0.027	-0.002	36.349	0.028	0.028	0.000	0.000	0.000	0.000
223	A	281	MET	0	0.044	0.017	33.550	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	282	ALA	0	0.069	0.042	32.424	0.032	0.032	0.000	0.000	0.000	0.000
225	A	283	ASN	0	-0.053	-0.030	34.501	0.002	0.002	0.000	0.000	0.000	0.000
226	A	284	GLU	-1	-0.860	-0.938	35.172	-0.397	-0.397	0.000	0.000	0.000	0.000
227	A	285	LEU	0	0.011	0.017	32.294	0.011	0.011	0.000	0.000	0.000	0.000
228	A	286	THR	0	0.022	0.018	35.613	0.016	0.016	0.000	0.000	0.000	0.000
229	A	287	VAL	0	-0.046	-0.022	37.499	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	288	HIS	0	0.022	0.025	38.604	0.035	0.035	0.000	0.000	0.000	0.000
231	A	289	ARG	1	0.838	0.893	41.452	0.275	0.275	0.000	0.000	0.000	0.000
232	A	290	THR	0	-0.012	0.004	42.918	0.021	0.021	0.000	0.000	0.000	0.000
233	A	291	LYS	1	0.948	0.978	45.479	0.222	0.222	0.000	0.000	0.000	0.000
234	A	292	LEU	0	0.049	0.028	41.787	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	293	GLU	-1	-0.846	-0.937	43.937	-0.274	-0.274	0.000	0.000	0.000	0.000
236	A	294	LYS	1	0.871	0.925	45.666	0.252	0.252	0.000	0.000	0.000	0.000
237	A	295	ALA	0	0.003	0.014	40.504	0.000	0.000	0.000	0.000	0.000	0.000
238	A	296	ASP	-1	-0.813	-0.898	38.416	-0.383	-0.383	0.000	0.000	0.000	0.000
239	A	297	SER	0	-0.025	-0.017	40.003	0.006	0.006	0.000	0.000	0.000	0.000
240	A	298	LEU	0	-0.036	-0.004	41.151	0.013	0.013	0.000	0.000	0.000	0.000
241	A	299	TYR	0	0.001	-0.024	31.820	0.006	0.006	0.000	0.000	0.000	0.000
242	A	300	ALA	0	-0.012	-0.015	37.484	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	301	ASN	0	-0.034	-0.011	38.556	0.014	0.014	0.000	0.000	0.000	0.000
244	A	302	GLN	0	-0.005	-0.013	39.665	0.012	0.012	0.000	0.000	0.000	0.000
245	A	303	LEU	0	0.022	0.034	31.752	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	304	GLY	0	-0.035	-0.023	34.788	0.014	0.014	0.000	0.000	0.000	0.000
247	A	305	GLU	-1	-0.892	-0.951	35.504	-0.238	-0.238	0.000	0.000	0.000	0.000
248	A	306	LEU	0	0.000	0.020	38.877	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	307	LEU	0	-0.071	-0.034	36.466	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	308	SER	0	-0.005	0.011	34.372	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	309	PRO	0	-0.014	-0.009	30.666	0.009	0.009	0.000	0.000	0.000	0.000
252	A	310	PRO	0	0.039	0.026	28.938	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	311	SER	0	0.042	0.001	30.883	0.041	0.041	0.000	0.000	0.000	0.000
254	A	312	LYS	1	0.908	0.963	31.966	0.260	0.260	0.000	0.000	0.000	0.000
255	A	313	ARG	1	0.851	0.929	29.976	0.269	0.269	0.000	0.000	0.000	0.000
256	A	314	TYR	0	-0.037	-0.049	26.646	0.016	0.016	0.000	0.000	0.000	0.000
257	A	315	ALA	0	0.059	0.031	28.602	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	316	ALA	0	-0.057	-0.021	29.764	0.006	0.006	0.000	0.000	0.000	0.000
259	A	317	GLU	-1	-0.943	-0.972	23.031	-0.723	-0.723	0.000	0.000	0.000	0.000
260	A	318	PHE	0	0.019	0.009	25.190	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	319	PRO	0	-0.024	-0.007	22.878	0.029	0.029	0.000	0.000	0.000	0.000
262	A	320	PRO	0	-0.015	-0.011	25.792	0.018	0.018	0.000	0.000	0.000	0.000
263	A	321	LEU	0	-0.029	-0.005	27.550	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	322	VAL	0	-0.013	-0.009	26.284	0.032	0.032	0.000	0.000	0.000	0.000
265	A	323	PRO	0	-0.012	0.007	29.555	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	324	ARG	1	0.912	0.946	28.566	0.759	0.759	0.000	0.000	0.000	0.000
267	A	325	SER	0	-0.010	-0.004	32.833	0.025	0.025	0.000	0.000	0.000	0.000
268	A	326	LEU	0	0.018	0.000	33.053	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	327	SER	0	0.007	0.003	37.021	0.031	0.031	0.000	0.000	0.000	0.000
270	A	328	VAL	0	0.001	0.009	39.072	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	329	LYS	1	0.868	0.937	39.752	0.452	0.452	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.844	-0.923	40.900	-0.403	-0.403	0.000	0.000	0.000	0.000
273	A	331	ARG	1	0.940	0.961	42.865	0.324	0.324	0.000	0.000	0.000	0.000
274	A	332	LYS	1	0.891	0.951	42.218	0.353	0.353	0.000	0.000	0.000	0.000
275	A	333	THR	0	0.032	0.023	38.021	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	334	ASP	-1	-0.746	-0.823	34.866	-0.516	-0.516	0.000	0.000	0.000	0.000
277	A	335	ILE	0	0.026	0.002	34.198	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	336	VAL	0	-0.023	-0.021	28.924	0.023	0.023	0.000	0.000	0.000	0.000
279	A	337	PHE	0	0.011	-0.003	29.268	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	338	SER	0	0.001	-0.018	23.907	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	339	GLY	0	0.015	-0.009	24.847	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	340	LEU	0	-0.037	-0.016	25.671	0.044	0.044	0.000	0.000	0.000	0.000
283	A	341	GLY	0	-0.002	-0.005	29.384	0.049	0.049	0.000	0.000	0.000	0.000
284	A	342	TRP	0	-0.020	-0.006	31.185	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	343	VAL	0	0.009	0.007	33.918	0.034	0.034	0.000	0.000	0.000	0.000
286	A	344	THR	0	-0.051	-0.036	37.487	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	345	CYS	0	-0.004	0.011	39.734	0.019	0.019	0.000	0.000	0.000	0.000
288	A	346	ASN	0	0.000	-0.019	42.260	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	347	ASP	-1	-0.858	-0.920	45.206	-0.308	-0.308	0.000	0.000	0.000	0.000
290	A	348	PRO	0	-0.027	-0.013	44.717	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	349	GLY	0	0.017	-0.005	44.771	0.016	0.016	0.000	0.000	0.000	0.000
292	A	350	ALA	0	-0.033	0.002	42.430	0.009	0.009	0.000	0.000	0.000	0.000
293	A	351	GLN	0	0.018	0.006	40.768	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	352	LEU	0	-0.009	-0.026	38.200	0.014	0.014	0.000	0.000	0.000	0.000
295	A	353	VAL	0	0.018	0.010	35.900	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	354	VAL	0	-0.033	-0.003	32.227	0.017	0.017	0.000	0.000	0.000	0.000
297	A	355	HIS	0	0.013	-0.016	31.627	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	356	ALA	0	0.036	0.015	27.757	0.018	0.018	0.000	0.000	0.000	0.000
299	A	357	PRO	0	0.072	0.049	24.144	0.004	0.004	0.000	0.000	0.000	0.000
300	A	358	LYS	1	0.992	0.985	20.552	1.088	1.088	0.000	0.000	0.000	0.000
301	A	359	GLY	0	-0.005	0.000	20.083	-0.072	-0.072	0.000	0.000	0.000	0.000
302	A	360	VAL	0	-0.014	0.010	20.801	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	361	ASP	-1	-0.853	-0.932	23.097	-0.948	-0.948	0.000	0.000	0.000	0.000
304	A	362	VAL	0	-0.008	0.001	25.166	0.044	0.044	0.000	0.000	0.000	0.000
305	A	363	PHE	0	-0.016	0.016	26.674	0.039	0.039	0.000	0.000	0.000	0.000
306	A	364	ILE	0	0.001	-0.009	30.738	0.035	0.035	0.000	0.000	0.000	0.000
307	A	365	ARG	1	0.821	0.926	30.663	0.647	0.647	0.000	0.000	0.000	0.000
308	A	366	GLN	0	0.030	0.002	34.291	0.016	0.016	0.000	0.000	0.000	0.000
309	A	367	SER	0	-0.035	-0.038	36.151	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	368	LEU	0	0.004	0.002	32.698	0.015	0.015	0.000	0.000	0.000	0.000
311	A	369	ILE	-1	-0.857	-0.905	37.340	-0.385	-0.385	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:ASP)