FMO DATABASE

FMODB ID: KQLN3

Calculation Name: 1I4D-A-Xray549

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: GDP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1I4D

Chain ID: A

ChEMBL ID:

UniProt ID: P53365

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1749422.28114
FMO2-HF: Nuclear repulsion	1674190.125079
FMO2-HF: Total energy	-75232.156061
FMO2-MP2: Total energy	-75453.557066

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:23:SER)

Summations of interaction energy for fragment #1(A:23: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.
-148.78	-147.091	-0.021	-0.732	-0.935	-0.001

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.925

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	25	THR	0	-0.019	-0.027	3.862	0.918	2.446	-0.019	-0.723	-0.786	-0.001
122	A	144	THR	0	-0.002	-0.011	4.548	-3.567	-3.504	-0.001	-0.008	-0.054	0.000
125	A	147	GLU	-1	-0.995	-0.996	5.029	-45.032	-44.934	-0.001	-0.001	-0.095	0.000
4	A	26	VAL	0	-0.062	-0.034	5.944	1.974	1.974	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.724	-0.806	8.650	-21.753	-21.753	0.000	0.000	0.000	0.000
6	A	28	LEU	0	0.037	0.017	11.958	1.424	1.424	0.000	0.000	0.000	0.000
7	A	29	GLU	-1	-0.871	-0.945	13.242	-18.097	-18.097	0.000	0.000	0.000	0.000
8	A	30	LEU	0	-0.020	0.003	15.856	1.150	1.150	0.000	0.000	0.000	0.000
9	A	31	GLU	-1	-0.739	-0.842	10.752	-28.432	-28.432	0.000	0.000	0.000	0.000
10	A	32	LEU	0	0.022	0.015	15.262	0.734	0.734	0.000	0.000	0.000	0.000
11	A	33	GLN	0	-0.055	-0.038	17.730	1.441	1.441	0.000	0.000	0.000	0.000
12	A	34	ILE	0	-0.001	0.009	16.501	0.880	0.880	0.000	0.000	0.000	0.000
13	A	35	GLU	-1	-0.816	-0.913	17.058	-17.133	-17.133	0.000	0.000	0.000	0.000
14	A	36	LEU	0	-0.006	0.002	19.339	0.760	0.760	0.000	0.000	0.000	0.000
15	A	37	LEU	0	-0.003	0.008	22.572	0.827	0.827	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.799	0.851	16.505	18.381	18.381	0.000	0.000	0.000	0.000
17	A	39	GLU	-1	-0.876	-0.914	23.142	-11.808	-11.808	0.000	0.000	0.000	0.000
18	A	40	THR	0	-0.040	-0.022	24.746	0.710	0.710	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.830	0.923	26.312	11.689	11.689	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.939	0.961	21.384	14.082	14.082	0.000	0.000	0.000	0.000
21	A	43	LYS	1	0.834	0.908	27.352	11.798	11.798	0.000	0.000	0.000	0.000
22	A	44	TYR	0	0.012	-0.008	30.731	0.451	0.451	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.862	-0.956	29.395	-10.459	-10.459	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.028	-0.004	32.679	0.385	0.385	0.000	0.000	0.000	0.000
25	A	47	VAL	0	0.029	0.004	34.388	0.296	0.296	0.000	0.000	0.000	0.000
26	A	48	LEU	0	-0.049	-0.013	35.618	0.301	0.301	0.000	0.000	0.000	0.000
27	A	49	GLN	0	-0.019	-0.009	35.949	0.302	0.302	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.010	0.009	38.465	0.255	0.255	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.036	0.022	40.710	0.226	0.226	0.000	0.000	0.000	0.000
30	A	52	ARG	1	0.942	0.977	36.920	8.567	8.567	0.000	0.000	0.000	0.000
31	A	53	ALA	0	0.011	0.007	42.805	0.176	0.176	0.000	0.000	0.000	0.000
32	A	54	LEU	0	0.007	0.005	44.580	0.169	0.169	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.025	-0.022	46.006	0.188	0.188	0.000	0.000	0.000	0.000
34	A	56	ALA	0	0.007	0.002	47.417	0.158	0.158	0.000	0.000	0.000	0.000
35	A	57	HIS	0	0.013	0.009	46.360	0.225	0.225	0.000	0.000	0.000	0.000
36	A	58	LEU	0	0.019	0.005	50.054	0.138	0.138	0.000	0.000	0.000	0.000
37	A	59	TYR	0	-0.001	0.002	52.143	0.134	0.134	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.015	-0.005	52.479	0.124	0.124	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.029	-0.002	53.787	0.112	0.112	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.017	0.008	56.153	0.114	0.114	0.000	0.000	0.000	0.000
41	A	63	GLN	0	0.027	0.011	56.876	0.048	0.048	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.028	-0.018	58.433	0.106	0.106	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.025	-0.023	59.867	0.035	0.035	0.000	0.000	0.000	0.000
44	A	66	HIS	0	-0.006	0.004	62.665	0.035	0.035	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.026	0.011	64.212	0.089	0.089	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.028	-0.010	64.631	0.078	0.078	0.000	0.000	0.000	0.000
47	A	69	GLY	0	0.040	0.018	66.719	0.072	0.072	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.906	-0.961	68.542	-4.580	-4.580	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.041	-0.019	69.822	0.086	0.086	0.000	0.000	0.000	0.000
50	A	72	PHE	0	-0.007	-0.014	67.974	0.065	0.065	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.015	0.007	72.600	0.068	0.068	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.861	-0.905	74.554	-4.129	-4.129	0.000	0.000	0.000	0.000
53	A	75	LEU	0	0.007	-0.006	73.591	0.069	0.069	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.053	-0.036	76.604	0.067	0.067	0.000	0.000	0.000	0.000
55	A	77	GLN	0	-0.055	-0.031	78.347	0.067	0.067	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.793	0.872	79.126	4.160	4.160	0.000	0.000	0.000	0.000
57	A	79	SER	0	0.001	0.010	79.879	0.035	0.035	0.000	0.000	0.000	0.000
58	A	80	PRO	0	-0.003	-0.015	81.821	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.923	-0.964	83.884	-3.746	-3.746	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.034	0.004	78.129	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	83	GLN	0	-0.032	-0.006	78.703	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.913	-0.936	78.656	-4.020	-4.020	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.851	-0.938	75.414	-4.195	-4.195	0.000	0.000	0.000	0.000
64	A	86	PHE	0	-0.016	-0.002	73.562	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.050	0.015	73.643	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	88	TYR	0	-0.043	-0.015	72.477	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	89	ASN	0	-0.035	-0.039	69.500	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.014	-0.004	69.037	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	91	GLU	-1	-0.821	-0.908	69.320	-4.560	-4.560	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.003	0.003	66.789	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	93	GLN	0	-0.012	0.004	63.794	-0.193	-0.193	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.841	0.910	64.485	4.440	4.440	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.042	-0.007	64.332	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.007	-0.012	60.671	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	97	CYS	0	-0.049	-0.003	60.130	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	98	LYS	1	1.021	1.013	60.077	4.783	4.783	0.000	0.000	0.000	0.000
77	A	99	ASN	0	-0.038	-0.039	59.637	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	100	GLY	0	0.038	0.007	56.474	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	101	GLU	-1	-0.917	-0.968	55.573	-5.483	-5.483	0.000	0.000	0.000	0.000
80	A	102	THR	0	-0.055	-0.019	55.611	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	103	LEU	0	-0.020	-0.005	50.898	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	104	LEU	0	0.020	0.014	50.669	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.017	0.013	50.860	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	106	ALA	0	-0.016	-0.010	50.369	-0.142	-0.142	0.000	0.000	0.000	0.000
85	A	107	VAL	0	-0.008	-0.011	46.054	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.018	0.002	45.932	-0.312	-0.312	0.000	0.000	0.000	0.000
87	A	109	PHE	0	-0.015	0.001	45.846	-0.188	-0.188	0.000	0.000	0.000	0.000
88	A	110	PHE	0	0.029	0.022	41.200	-0.205	-0.205	0.000	0.000	0.000	0.000
89	A	111	VAL	0	0.011	0.007	41.505	-0.267	-0.267	0.000	0.000	0.000	0.000
90	A	112	SER	0	-0.013	-0.003	40.918	-0.304	-0.304	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.017	-0.021	41.106	-0.183	-0.183	0.000	0.000	0.000	0.000
92	A	114	ILE	0	0.013	0.003	36.583	-0.257	-0.257	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.020	0.004	36.544	-0.435	-0.435	0.000	0.000	0.000	0.000
94	A	116	THR	0	-0.031	-0.011	36.396	-0.232	-0.232	0.000	0.000	0.000	0.000
95	A	117	LEU	0	-0.030	-0.020	33.968	-0.233	-0.233	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.015	0.000	31.562	-0.356	-0.356	0.000	0.000	0.000	0.000
97	A	119	THR	0	0.003	-0.012	31.569	-0.471	-0.471	0.000	0.000	0.000	0.000
98	A	120	LYS	1	0.950	0.991	33.172	8.813	8.813	0.000	0.000	0.000	0.000
99	A	121	THR	0	-0.061	-0.034	32.321	-0.193	-0.193	0.000	0.000	0.000	0.000
100	A	122	MET	0	0.032	0.018	28.072	-0.327	-0.327	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.811	-0.906	27.013	-12.398	-12.398	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.843	-0.900	27.740	-11.182	-11.182	0.000	0.000	0.000	0.000
103	A	125	THR	0	0.027	0.011	24.763	-0.360	-0.360	0.000	0.000	0.000	0.000
104	A	126	LEU	0	0.005	-0.003	23.288	-0.683	-0.683	0.000	0.000	0.000	0.000
105	A	127	MET	0	-0.027	0.009	23.452	-0.510	-0.510	0.000	0.000	0.000	0.000
106	A	128	THR	0	-0.018	-0.025	22.823	-0.488	-0.488	0.000	0.000	0.000	0.000
107	A	129	VAL	0	-0.010	-0.026	19.141	-0.629	-0.629	0.000	0.000	0.000	0.000
108	A	130	LYS	1	0.888	0.971	18.638	12.685	12.685	0.000	0.000	0.000	0.000
109	A	131	GLN	0	-0.015	-0.002	18.393	-0.582	-0.582	0.000	0.000	0.000	0.000
110	A	132	TYR	0	-0.014	-0.036	13.071	-0.831	-0.831	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.839	-0.886	13.383	-19.682	-19.682	0.000	0.000	0.000	0.000
112	A	134	ALA	0	0.014	0.012	13.198	-1.627	-1.627	0.000	0.000	0.000	0.000
113	A	135	ALA	0	0.033	0.008	13.980	-1.024	-1.024	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.862	0.938	8.706	27.556	27.556	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.006	0.004	8.818	-2.701	-2.701	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.862	-0.930	9.992	-19.177	-19.177	0.000	0.000	0.000	0.000
117	A	139	TYR	0	-0.034	-0.017	9.631	-0.779	-0.779	0.000	0.000	0.000	0.000
118	A	140	ASP	-1	-0.798	-0.884	5.501	-44.687	-44.687	0.000	0.000	0.000	0.000
119	A	141	ALA	0	-0.022	0.013	6.148	-3.215	-3.215	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.065	0.029	8.481	0.212	0.212	0.000	0.000	0.000	0.000
121	A	143	ARG	1	0.891	0.948	5.788	35.656	35.656	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.884	-0.940	6.085	-22.469	-22.469	0.000	0.000	0.000	0.000
124	A	146	LEU	0	-0.107	-0.065	9.773	1.854	1.854	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.984	-0.995	7.344	-29.822	-29.822	0.000	0.000	0.000	0.000
127	A	149	LEU	0	-0.124	-0.051	9.798	1.984	1.984	0.000	0.000	0.000	0.000
128	A	150	SER	-1	-0.978	-0.970	12.022	-17.983	-17.983	0.000	0.000	0.000	0.000
129	A	163	GLU	0	-0.014	-0.027	21.390	0.771	0.771	0.000	0.000	0.000	0.000
130	A	164	SER	0	0.058	0.015	21.463	-0.298	-0.298	0.000	0.000	0.000	0.000
131	A	165	ALA	0	0.047	0.043	16.654	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	166	GLN	0	0.054	0.032	16.602	-0.542	-0.542	0.000	0.000	0.000	0.000
133	A	167	ALA	0	0.015	0.004	17.656	-0.359	-0.359	0.000	0.000	0.000	0.000
134	A	168	THR	0	0.008	0.005	16.457	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	169	PHE	0	0.044	0.029	9.772	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	170	GLN	0	-0.095	-0.051	14.323	-1.008	-1.008	0.000	0.000	0.000	0.000
137	A	171	ALA	0	0.054	0.024	16.822	-0.212	-0.212	0.000	0.000	0.000	0.000
138	A	172	HIS	0	-0.049	-0.039	13.302	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	173	ARG	1	0.855	0.925	12.940	18.667	18.667	0.000	0.000	0.000	0.000
140	A	174	ASP	-1	-0.828	-0.909	14.145	-15.462	-15.462	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.847	0.914	17.101	16.789	16.789	0.000	0.000	0.000	0.000
142	A	176	TYR	0	-0.029	-0.041	11.864	0.145	0.145	0.000	0.000	0.000	0.000
143	A	177	GLU	-1	-0.869	-0.936	14.708	-18.303	-18.303	0.000	0.000	0.000	0.000
144	A	178	LYS	1	0.810	0.900	16.658	13.390	13.390	0.000	0.000	0.000	0.000
145	A	179	LEU	0	-0.020	-0.019	18.073	0.530	0.530	0.000	0.000	0.000	0.000
146	A	180	ARG	1	0.892	0.940	14.287	19.750	19.750	0.000	0.000	0.000	0.000
147	A	181	GLY	0	0.007	0.013	17.953	0.284	0.284	0.000	0.000	0.000	0.000
148	A	182	ASP	-1	-0.823	-0.909	21.354	-12.391	-12.391	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.003	0.002	19.563	0.537	0.537	0.000	0.000	0.000	0.000
150	A	184	ALA	0	0.009	0.007	20.817	0.408	0.408	0.000	0.000	0.000	0.000
151	A	185	ILE	0	-0.032	-0.006	22.544	0.542	0.542	0.000	0.000	0.000	0.000
152	A	186	LYS	1	0.845	0.901	25.465	11.842	11.842	0.000	0.000	0.000	0.000
153	A	187	LEU	0	0.012	0.006	20.966	0.440	0.440	0.000	0.000	0.000	0.000
154	A	188	LYS	1	0.914	0.975	25.613	11.316	11.316	0.000	0.000	0.000	0.000
155	A	189	PHE	0	0.086	0.027	28.052	0.292	0.292	0.000	0.000	0.000	0.000
156	A	190	LEU	0	-0.023	0.011	27.115	0.429	0.429	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.837	-0.914	28.224	-10.675	-10.675	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.940	-0.969	30.287	-9.113	-9.113	0.000	0.000	0.000	0.000
159	A	193	ASN	0	-0.051	-0.051	33.431	0.602	0.602	0.000	0.000	0.000	0.000
160	A	194	LYS	1	0.830	0.915	29.366	10.979	10.979	0.000	0.000	0.000	0.000
161	A	195	ILE	0	0.011	0.012	33.027	0.263	0.263	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.960	0.984	36.090	8.015	8.015	0.000	0.000	0.000	0.000
163	A	197	VAL	0	-0.032	-0.019	37.580	0.286	0.286	0.000	0.000	0.000	0.000
164	A	198	MET	0	0.029	0.011	35.694	0.254	0.254	0.000	0.000	0.000	0.000
165	A	199	HIS	0	0.020	0.023	38.884	0.070	0.070	0.000	0.000	0.000	0.000
166	A	200	LYS	1	0.960	0.982	41.243	7.199	7.199	0.000	0.000	0.000	0.000
167	A	201	GLN	0	-0.010	-0.018	41.270	0.279	0.279	0.000	0.000	0.000	0.000
168	A	202	LEU	0	0.017	0.009	38.808	0.136	0.136	0.000	0.000	0.000	0.000
169	A	203	LEU	0	0.027	0.027	43.280	0.160	0.160	0.000	0.000	0.000	0.000
170	A	204	LEU	0	-0.020	-0.013	46.430	0.178	0.178	0.000	0.000	0.000	0.000
171	A	205	PHE	0	0.023	0.016	45.255	0.148	0.148	0.000	0.000	0.000	0.000
172	A	206	HIS	0	0.049	0.024	46.904	0.016	0.016	0.000	0.000	0.000	0.000
173	A	207	ASN	0	-0.055	-0.033	48.535	0.249	0.249	0.000	0.000	0.000	0.000
174	A	208	ALA	0	-0.005	0.007	50.299	0.143	0.143	0.000	0.000	0.000	0.000
175	A	209	VAL	0	0.009	0.000	48.940	0.119	0.119	0.000	0.000	0.000	0.000
176	A	210	SER	0	-0.001	-0.014	51.904	0.119	0.119	0.000	0.000	0.000	0.000
177	A	211	ALA	0	-0.018	-0.012	54.120	0.134	0.134	0.000	0.000	0.000	0.000
178	A	212	TYR	0	-0.032	0.001	54.909	0.105	0.105	0.000	0.000	0.000	0.000
179	A	213	PHE	0	0.005	0.008	53.712	0.052	0.052	0.000	0.000	0.000	0.000
180	A	214	ALA	0	-0.028	-0.014	58.426	0.109	0.109	0.000	0.000	0.000	0.000
181	A	215	GLY	0	-0.020	-0.017	60.167	0.102	0.102	0.000	0.000	0.000	0.000
182	A	216	ASN	0	0.022	0.006	59.143	0.152	0.152	0.000	0.000	0.000	0.000
183	A	217	GLN	0	0.056	0.019	62.332	0.114	0.114	0.000	0.000	0.000	0.000
184	A	218	LYS	1	0.896	0.947	63.924	5.110	5.110	0.000	0.000	0.000	0.000
185	A	219	GLN	0	-0.043	-0.027	66.315	0.056	0.056	0.000	0.000	0.000	0.000
186	A	220	LEU	0	-0.035	-0.011	64.394	0.041	0.041	0.000	0.000	0.000	0.000
187	A	221	GLU	-1	-0.989	-0.995	67.631	-4.789	-4.789	0.000	0.000	0.000	0.000
188	A	222	GLN	-1	-0.973	-0.954	69.465	-4.351	-4.351	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:23:SER)