FMO DATABASE

FMODB ID: 5556Z

Calculation Name: 2QOR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-monophosphate | pyrophosphate 2-

Ligand 3-letter code: 5GP | POP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QOR

Chain ID: A

ChEMBL ID:

UniProt ID: A5K709

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2328654.923036
FMO2-HF: Nuclear repulsion	2249194.425926
FMO2-HF: Total energy	-79460.49711
FMO2-MP2: Total energy	-79692.092755

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:1:MET)

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

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.
0.96899999999998	2.207	-0.002	-0.528	-0.708	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.913

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	3	ARG	1	0.971	0.990	3.805	33.112	34.350	-0.002	-0.528	-0.708	-0.001
4	A	4	ILE	0	0.028	0.021	6.575	0.394	0.394	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.037	0.042	8.670	0.665	0.665	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.014	0.008	11.128	1.625	1.625	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.014	0.035	14.568	0.345	0.345	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.033	-0.019	17.657	0.562	0.562	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.005	0.006	20.344	0.385	0.385	0.000	0.000	0.000	0.000
10	A	10	CYS	0	0.010	0.023	23.873	0.312	0.312	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.052	0.024	26.793	0.085	0.085	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.026	0.033	30.379	0.028	0.028	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.006	-0.013	33.976	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.012	-0.001	36.004	0.214	0.214	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.019	0.001	32.118	0.188	0.188	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.019	0.010	33.780	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.885	0.960	28.543	10.182	10.182	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.105	0.057	29.027	-0.240	-0.240	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.072	-0.041	30.263	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.007	0.007	27.960	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.028	0.019	24.722	-0.205	-0.205	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.913	0.949	26.262	9.765	9.765	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.883	0.974	28.740	9.717	9.717	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.036	0.024	21.869	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.012	-0.019	22.848	-0.272	-0.272	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.050	-0.029	25.126	0.217	0.217	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.813	-0.843	24.577	-11.425	-11.425	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.013	-0.005	20.466	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.030	0.024	21.257	-0.675	-0.675	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.065	-0.067	20.260	-0.192	-0.192	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.742	0.865	17.005	13.991	13.991	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.029	0.010	16.419	-1.116	-1.116	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.835	0.913	18.355	15.205	15.205	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.044	-0.018	19.828	-0.474	-0.474	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.024	0.006	20.955	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.040	-0.012	22.812	0.421	0.421	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.007	0.009	26.228	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.034	-0.001	27.291	0.503	0.503	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.018	-0.031	30.027	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.011	0.003	33.288	0.060	0.060	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.751	0.873	34.724	9.232	9.232	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.012	-0.004	38.594	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.898	0.971	38.251	8.025	8.025	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.762	0.849	39.398	8.042	8.042	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.921	-0.969	40.581	-7.113	-7.113	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.927	0.947	40.073	7.307	7.307	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.738	-0.803	35.962	-8.958	-8.958	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.022	-0.028	34.554	0.332	0.332	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.013	0.000	33.785	-0.469	-0.469	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.015	0.006	30.432	0.104	0.104	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.042	-0.012	29.624	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.833	-0.916	29.168	-9.945	-9.945	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.002	-0.015	29.956	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.026	-0.022	26.031	0.500	0.500	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.024	-0.029	31.677	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.013	-0.001	33.393	0.048	0.048	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.758	-0.870	36.188	-8.039	-8.039	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.949	0.935	37.059	7.767	7.767	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.859	-0.914	37.320	-8.021	-8.021	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.877	-0.945	35.370	-8.905	-8.905	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.085	-0.038	30.069	-0.305	-0.305	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.855	-0.929	32.507	-8.938	-8.938	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.873	0.923	33.489	8.119	8.119	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.954	0.979	29.389	9.799	9.799	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.027	-0.007	28.390	-0.422	-0.422	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.803	0.897	28.853	8.557	8.557	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.937	-0.962	29.315	-10.239	-10.239	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.001	0.009	25.678	-0.414	-0.414	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.018	23.958	-0.958	-0.958	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.032	-0.021	23.522	-0.450	-0.450	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.043	-0.019	17.446	-0.304	-0.304	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.831	-0.897	21.188	-12.943	-12.943	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.001	-0.016	23.994	0.327	0.327	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.721	-0.818	27.773	-10.093	-10.093	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.864	0.931	30.814	8.604	8.604	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.029	0.019	33.422	0.150	0.150	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	-0.027	35.438	0.120	0.120	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.063	-0.052	39.022	0.149	0.149	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.026	0.003	37.157	0.131	0.131	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.023	0.012	33.206	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.009	-0.007	30.046	0.156	0.156	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.067	0.030	27.128	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.027	-0.009	21.005	0.110	0.110	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.013	-0.012	23.316	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.888	0.937	19.077	14.427	14.427	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.084	0.040	18.776	-0.685	-0.685	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.780	-0.844	20.074	-13.549	-13.549	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.015	-0.004	11.621	-0.710	-0.710	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.906	-0.962	15.157	-20.043	-20.043	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.019	-0.011	15.793	-0.620	-0.620	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.010	-0.001	16.195	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.032	-0.021	10.505	-1.241	-1.241	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.031	-0.014	12.584	-1.215	-1.215	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.894	-0.960	14.987	-15.008	-15.008	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.044	-0.014	11.800	0.252	0.252	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.800	0.917	12.275	14.827	14.827	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.024	-0.003	13.107	-1.330	-1.330	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.010	0.006	14.554	1.440	1.440	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.006	0.001	16.765	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.038	-0.001	17.080	0.483	0.483	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.885	-0.959	22.028	-10.556	-10.556	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.046	-0.005	22.141	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.011	-0.017	26.689	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.069	0.018	27.140	-0.428	-0.428	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.039	-0.041	27.213	-0.334	-0.334	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.060	0.048	25.656	-0.251	-0.251	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.031	-0.029	22.435	-0.653	-0.653	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.824	0.921	22.157	10.264	10.264	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.048	0.002	22.434	-0.593	-0.593	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.025	-0.025	18.116	-0.660	-0.660	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.824	0.929	17.974	14.488	14.488	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.944	-0.956	18.206	-13.827	-13.827	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.040	-0.009	17.025	-0.422	-0.422	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.935	0.952	14.565	15.596	15.596	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.005	0.001	13.221	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.018	-0.015	12.054	-1.476	-1.476	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.038	-0.018	7.850	1.694	1.694	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.858	-0.925	10.132	-24.151	-24.151	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.024	-0.024	11.858	-0.574	-0.574	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.016	0.006	13.441	0.725	0.725	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.034	0.010	16.525	0.545	0.545	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.004	-0.004	20.069	0.375	0.375	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.001	-0.001	23.082	0.317	0.317	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.011	-0.016	26.758	0.201	0.201	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.978	0.977	29.489	9.606	9.606	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.004	0.000	32.881	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.020	0.014	36.357	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.026	0.003	38.536	0.109	0.109	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.056	0.019	38.752	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.894	-0.944	41.551	-6.728	-6.728	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.063	0.032	41.150	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.021	-0.002	37.063	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.016	-0.006	40.962	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.021	0.009	43.979	0.132	0.132	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.882	0.933	37.933	8.103	8.103	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.042	-0.020	39.704	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.966	0.972	43.103	6.637	6.637	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.028	-0.009	45.047	0.205	0.205	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.820	0.919	37.525	8.060	8.060	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.013	-0.003	45.467	0.075	0.075	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.005	0.001	45.955	0.072	0.072	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.795	-0.857	41.221	-7.922	-7.922	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.979	0.978	45.992	6.506	6.506	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.048	0.007	47.049	-0.144	-0.144	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.811	-0.879	46.379	-6.940	-6.940	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.805	-0.891	43.102	-7.501	-7.501	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.023	-0.013	42.656	-0.222	-0.222	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.003	-0.016	43.631	-0.149	-0.149	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.840	0.916	41.145	7.169	7.169	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.864	0.925	36.856	8.116	8.116	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.028	-0.005	39.401	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.025	0.026	41.468	-0.116	-0.116	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.842	-0.921	36.183	-8.982	-8.982	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.012	0.000	36.633	-0.182	-0.182	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.040	-0.027	37.200	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.841	0.917	33.317	9.258	9.258	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.875	-0.974	32.425	-9.783	-9.783	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.069	-0.053	32.696	-0.343	-0.343	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.852	-0.905	35.080	-8.718	-8.718	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.740	-0.862	30.792	-10.056	-10.056	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.013	-0.004	29.119	-0.400	-0.400	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.919	-0.973	28.013	-10.222	-10.222	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.819	0.921	28.383	8.904	8.904	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.016	-0.001	24.538	-0.260	-0.260	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.002	0.015	23.063	-0.597	-0.597	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.036	-0.038	21.752	-0.754	-0.754	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.023	0.014	16.826	0.301	0.301	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.044	-0.043	20.636	0.097	0.097	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.010	-0.011	23.536	0.113	0.113	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.011	0.023	26.841	0.163	0.163	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.012	-0.009	28.896	0.142	0.142	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.022	-0.032	32.241	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.853	-0.906	33.820	-8.386	-8.386	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.807	-0.909	36.059	-8.092	-8.092	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.020	0.002	33.315	-0.293	-0.293	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.030	-0.011	32.910	-0.323	-0.323	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.806	0.866	31.612	8.992	8.992	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.013	-0.015	29.971	-0.266	-0.266	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.048	-0.069	25.869	-0.354	-0.354	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.010	-0.001	27.746	-0.394	-0.394	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.733	-0.831	27.187	-10.611	-10.611	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.023	-0.011	23.500	-0.439	-0.439	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.847	0.892	23.217	10.740	10.740	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.931	-0.958	22.368	-11.391	-11.391	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.005	0.008	19.545	-0.669	-0.669	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.025	-0.014	18.836	-0.817	-0.817	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.026	-0.025	17.606	-0.850	-0.850	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.020	0.000	17.622	-0.506	-0.506	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.050	-0.031	15.752	-0.574	-0.574	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.078	-0.057	12.285	-0.819	-0.819	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.033	0.021	11.309	0.675	0.675	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	-0.015	8.364	1.616	1.616	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.052	-0.006	13.173	0.473	0.473	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.980	0.980	16.577	14.097	14.097	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.051	0.027	20.005	-0.264	-0.264	0.000	0.000	0.000	0.000
196	A	196	GLY	-1	-0.813	-0.880	22.205	-13.737	-13.737	0.000	0.000	0.000	0.000

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