FMO DATABASE

FMODB ID: N8MLQ

Calculation Name: 7MPP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-monophosphate

Ligand 3-letter code: 5GP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7MPP

Chain ID: A

ChEMBL ID:

UniProt ID:

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2448604.396566
FMO2-HF: Nuclear repulsion	2366695.433547
FMO2-HF: Total energy	-81908.963018
FMO2-MP2: Total energy	-82147.849083

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.
-146.752	-144.434	11.621	-7.52	-6.42	-0.086

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 : 0.784 / q_NPA : 0.874

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	GLU	-1	-0.845	-0.908	3.857	-30.107	-28.662	-0.015	-0.579	-0.851	0.001
4	A	4	ILE	0	-0.030	-0.017	3.859	1.136	1.321	-0.001	-0.035	-0.149	0.000
146	A	146	ARG	1	0.921	0.938	4.288	47.966	48.134	-0.001	-0.013	-0.154	0.000
150	A	150	GLU	-1	-0.815	-0.904	1.799	-113.098	-112.565	11.639	-6.893	-5.280	-0.087
151	A	151	TYR	0	-0.050	-0.010	5.132	0.262	0.249	-0.001	0.000	0.014	0.000
5	A	5	ARG	1	0.778	0.842	7.372	25.024	25.024	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.003	-0.001	9.371	0.797	0.797	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.031	-0.029	12.025	1.707	1.707	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.009	-0.020	15.856	0.482	0.482	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.000	0.012	18.978	0.639	0.639	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.765	-0.900	21.002	-13.399	-13.399	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.009	0.019	17.064	-0.677	-0.677	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.013	0.004	18.544	0.899	0.899	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.027	-0.019	20.992	0.332	0.332	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.002	-0.011	21.292	-0.434	-0.434	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.909	-0.952	21.119	-13.304	-13.304	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.027	-0.012	15.669	0.747	0.747	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.034	-0.061	14.878	-0.327	-0.327	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.848	0.937	21.045	13.302	13.302	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.004	0.006	19.493	0.050	0.050	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.832	-0.913	23.676	-11.880	-11.880	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.047	-0.023	22.336	0.308	0.308	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.002	0.010	18.361	-0.678	-0.678	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.030	0.004	15.321	0.532	0.532	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.023	-0.033	16.985	-0.361	-0.361	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.866	-0.937	14.616	-19.659	-19.659	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.065	-0.052	16.999	0.147	0.147	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.821	-0.891	14.605	-20.446	-20.446	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.020	-0.042	17.810	0.453	0.453	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.016	-0.018	20.650	-0.348	-0.348	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.010	0.000	23.154	0.334	0.334	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.033	0.017	23.314	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.031	0.017	26.118	0.233	0.233	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.054	0.021	27.370	0.086	0.086	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.053	-0.029	28.912	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.750	0.853	28.735	10.891	10.891	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.817	-0.874	25.537	-11.563	-11.563	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.804	0.889	22.140	13.667	13.667	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.088	0.047	20.894	-0.449	-0.449	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.146	-0.053	19.444	0.591	0.591	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.005	-0.004	13.874	-0.414	-0.414	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.031	0.023	16.972	0.840	0.840	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.044	-0.030	12.011	-0.363	-0.363	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.005	-0.006	13.717	1.487	1.487	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.011	-0.018	11.967	-1.887	-1.887	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.032	-0.005	13.852	1.803	1.803	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.016	0.019	14.509	1.181	1.181	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.842	-0.889	13.531	-23.794	-23.794	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.025	-0.007	10.389	-0.755	-0.755	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.074	-0.051	8.732	-4.392	-4.392	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.014	0.009	8.550	1.943	1.943	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.791	-0.822	10.434	-22.740	-22.740	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.003	-0.008	9.596	0.373	0.373	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.001	0.010	12.775	0.078	0.078	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.026	0.014	15.307	-0.506	-0.506	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.001	0.010	17.653	0.875	0.875	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.052	0.033	21.290	0.049	0.049	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.974	0.968	24.070	10.854	10.854	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.021	-0.014	26.784	0.283	0.283	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.064	-0.033	23.395	0.118	0.118	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.922	0.948	27.943	10.097	10.097	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.007	0.001	28.558	0.106	0.106	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.080	0.043	23.374	-0.265	-0.265	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.003	0.005	25.486	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.045	-0.035	23.301	0.686	0.686	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.056	0.025	20.224	0.056	0.056	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.015	-0.008	23.068	0.173	0.173	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.925	0.978	26.631	11.109	11.109	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.047	0.031	21.076	0.230	0.230	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.021	-0.011	22.768	0.180	0.180	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.034	-0.042	25.982	0.333	0.333	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.913	-0.950	27.709	-10.467	-10.467	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.929	0.948	28.685	8.942	8.942	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.908	-0.951	30.390	-9.714	-9.714	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.050	0.000	23.782	-0.312	-0.312	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.029	-0.020	24.813	0.194	0.194	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.779	0.903	22.418	11.370	11.370	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.027	-0.012	19.239	0.599	0.599	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.083	0.045	19.359	-0.723	-0.723	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.006	-0.009	18.355	0.390	0.390	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.016	-0.039	20.162	0.068	0.068	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.100	0.030	22.969	0.057	0.057	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.766	0.850	23.835	10.385	10.385	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.023	0.002	21.504	0.562	0.562	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.779	-0.887	20.139	-14.978	-14.978	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.002	-0.010	23.199	0.217	0.217	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.032	0.021	26.401	0.360	0.360	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.005	0.003	22.996	0.332	0.332	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.013	0.011	21.713	0.136	0.136	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.013	0.011	25.698	0.251	0.251	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.048	-0.014	29.066	0.446	0.446	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.079	-0.040	25.703	0.206	0.206	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.031	-0.037	23.517	0.267	0.267	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.012	0.010	29.328	0.208	0.208	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.034	-0.019	29.508	0.298	0.298	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.013	0.006	29.123	-0.507	-0.507	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.031	-0.008	25.882	0.191	0.191	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.889	-0.960	28.946	-9.824	-9.824	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.032	0.004	28.568	0.127	0.127	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.007	-0.006	26.067	-0.522	-0.522	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.025	0.006	23.321	0.312	0.312	0.000	0.000	0.000	0.000
101	A	101	CYS	-1	-0.885	-0.815	23.380	-13.632	-13.632	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.045	-0.014	19.537	0.319	0.319	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.876	0.921	22.548	13.400	13.400	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.030	-0.024	24.333	0.436	0.436	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.031	0.018	24.937	0.350	0.350	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.013	-0.002	23.890	0.131	0.131	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.902	0.949	25.978	10.855	10.855	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.016	0.025	29.237	0.415	0.415	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.038	-0.037	27.596	0.160	0.160	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.772	0.868	23.815	13.254	13.254	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.019	28.447	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.050	-0.034	26.212	0.454	0.454	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.007	-0.008	26.443	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.845	-0.909	29.709	-9.980	-9.980	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.796	0.880	24.522	12.048	12.048	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.021	0.040	24.374	-0.791	-0.791	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.012	-0.002	21.168	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.047	0.024	14.485	0.169	0.169	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.911	0.959	14.475	19.839	19.839	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.849	-0.903	16.726	-13.812	-13.812	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.014	0.004	18.759	0.107	0.107	0.000	0.000	0.000	0.000
122	A	122	CYS	0	0.006	0.005	14.057	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.005	0.014	16.203	-0.434	-0.434	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.807	-0.875	17.300	-12.668	-12.668	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.037	-0.018	19.531	0.415	0.415	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.044	-0.019	14.720	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.036	-0.001	15.520	-0.766	-0.766	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.010	0.002	10.389	-1.438	-1.438	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.021	-0.024	10.841	2.823	2.823	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.059	0.037	10.215	-2.649	-2.649	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.027	-0.018	10.146	3.061	3.061	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.882	0.922	11.525	20.682	20.682	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.028	-0.003	12.498	-0.360	-0.360	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.031	-0.002	10.178	1.922	1.922	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.023	0.045	13.339	0.185	0.185	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.035	-0.013	15.854	1.204	1.204	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.026	-0.017	15.216	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.845	-0.937	17.477	-14.494	-14.494	0.000	0.000	0.000	0.000
139	A	139	TRP	0	0.015	0.003	11.871	-1.627	-1.627	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.045	-0.029	18.106	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.012	0.009	17.781	0.543	0.543	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.952	-0.968	18.983	-14.501	-14.501	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.022	-0.003	14.610	-0.554	-0.554	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.006	0.020	12.504	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.005	-0.017	11.211	-1.768	-1.768	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.000	0.000	6.407	-4.593	-4.593	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.025	0.026	7.632	-1.714	-1.714	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.053	0.027	6.768	-0.291	-0.291	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.076	0.036	8.269	0.835	0.835	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.025	0.009	5.965	1.714	1.714	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.099	-0.067	5.981	0.476	0.476	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.786	-0.893	8.084	-21.311	-21.311	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.016	-0.012	10.850	1.862	1.862	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.045	-0.019	6.214	0.672	0.672	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.029	-0.021	7.370	0.337	0.337	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.001	0.005	13.251	1.502	1.502	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.030	0.015	16.442	0.405	0.405	0.000	0.000	0.000	0.000
161	A	161	ARG	1	1.009	1.003	12.759	22.306	22.306	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.035	-0.014	16.477	0.675	0.675	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.883	0.934	19.419	13.689	13.689	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.877	-0.937	20.969	-14.173	-14.173	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.001	0.002	20.358	0.638	0.638	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.031	-0.037	21.414	0.564	0.564	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.834	-0.911	25.503	-11.554	-11.554	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.930	-0.954	26.290	-11.654	-11.654	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.857	0.917	25.496	12.421	12.421	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.020	-0.018	28.605	0.410	0.410	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.841	0.914	31.470	9.763	9.763	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.780	0.864	30.884	10.259	10.259	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.832	-0.894	32.960	-9.375	-9.375	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.949	-0.962	35.654	-7.727	-7.727	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.867	0.923	33.424	9.344	9.344	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.804	-0.888	32.613	-9.525	-9.525	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.012	-0.006	33.985	-0.171	-0.171	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.049	0.025	35.126	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.049	0.025	30.320	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.946	0.984	31.874	8.726	8.726	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.003	-0.001	33.294	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.043	-0.028	31.973	0.054	0.054	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.026	-0.022	27.308	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.031	-0.004	30.836	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.022	0.019	33.883	0.143	0.143	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.021	0.004	26.618	0.043	0.043	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.054	0.022	30.333	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.005	0.013	31.697	0.107	0.107	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.779	0.859	32.062	9.282	9.282	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.048	0.027	29.388	0.038	0.038	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.013	-0.023	31.248	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.002	-0.006	34.331	0.156	0.156	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.773	-0.837	31.063	-9.825	-9.825	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.057	-0.015	30.395	0.078	0.078	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.025	-0.011	34.030	0.183	0.183	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.004	0.015	36.603	0.243	0.243	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.008	-0.013	37.579	0.129	0.129	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.057	-0.046	32.966	0.029	0.029	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.907	-0.925	34.080	-9.612	-9.612	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.001	36.294	0.162	0.162	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.861	-0.933	37.592	-8.513	-8.513	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.040	-0.022	38.507	0.181	0.181	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.060	-0.037	37.395	0.178	0.178	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.009	0.018	41.232	0.100	0.100	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.058	-0.030	42.952	0.050	0.050	0.000	0.000	0.000	0.000
206	A	206	SER	-1	-0.944	-0.966	44.080	-7.165	-7.165	0.000	0.000	0.000	0.000

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