FMO DATABASE

FMODB ID: 97Q82

Calculation Name: 4LPS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | malonate ion | phosphate ion | nickel (ii) ion

Ligand 3-letter code: GDP | MLI | PO4 | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LPS

Chain ID: A

ChEMBL ID:

UniProt ID: O25560

Base Structure: X-ray

Registration Date: 2025-10-04

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2653961.909024
FMO2-HF: Nuclear repulsion	2567172.895051
FMO2-HF: Total energy	-86789.013973
FMO2-MP2: Total energy	-87034.992927

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:28:SER)

Summations of interaction energy for fragment #1(A:28: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.
-168.102	-163.158	13.483	-10.128	-8.298	-0.105

Interaction energy analysis for fragmet #1(A:28:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / 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	A	30	ASN	0	0.026	-0.002	3.858	11.524	12.927	-0.006	-0.533	-0.865	0.000
4	A	31	ASP	-1	-0.770	-0.897	1.917	-106.897	-104.468	13.147	-9.171	-6.405	-0.101
5	A	32	ILE	0	-0.008	-0.002	2.544	6.157	7.225	0.343	-0.420	-0.990	-0.004
6	A	33	LYS	1	0.884	0.946	5.184	30.108	30.152	-0.001	-0.004	-0.038	0.000
7	A	34	ALA	0	-0.004	-0.007	6.749	4.213	4.213	0.000	0.000	0.000	0.000
8	A	35	ALA	0	-0.019	-0.006	7.261	3.680	3.680	0.000	0.000	0.000	0.000
9	A	36	GLU	-1	-0.878	-0.947	9.005	-25.439	-25.439	0.000	0.000	0.000	0.000
10	A	37	MET	0	-0.041	-0.018	10.940	2.749	2.749	0.000	0.000	0.000	0.000
11	A	38	LYS	1	0.945	0.983	11.743	23.487	23.487	0.000	0.000	0.000	0.000
12	A	39	GLU	-1	-0.950	-0.978	12.651	-19.738	-19.738	0.000	0.000	0.000	0.000
13	A	40	ARG	1	0.774	0.859	15.183	18.334	18.334	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.031	-0.032	13.690	1.443	1.443	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.001	0.001	16.407	0.946	0.946	0.000	0.000	0.000	0.000
16	A	43	LYS	1	0.888	0.952	17.843	17.182	17.182	0.000	0.000	0.000	0.000
17	A	44	GLU	-1	-0.847	-0.912	20.990	-12.569	-12.569	0.000	0.000	0.000	0.000
18	A	45	GLY	0	-0.008	0.011	22.554	0.481	0.481	0.000	0.000	0.000	0.000
19	A	46	LEU	0	-0.071	-0.031	20.761	0.286	0.286	0.000	0.000	0.000	0.000
20	A	47	TYR	0	-0.046	-0.047	20.797	-0.519	-0.519	0.000	0.000	0.000	0.000
21	A	48	VAL	0	-0.002	0.001	16.825	0.316	0.316	0.000	0.000	0.000	0.000
22	A	49	LEU	0	0.007	0.008	18.523	-0.441	-0.441	0.000	0.000	0.000	0.000
23	A	50	ASN	0	0.021	-0.003	14.283	0.826	0.826	0.000	0.000	0.000	0.000
24	A	51	PHE	0	0.028	0.005	17.750	0.117	0.117	0.000	0.000	0.000	0.000
25	A	52	MET	0	0.002	0.010	15.127	-0.485	-0.485	0.000	0.000	0.000	0.000
26	A	53	SER	0	0.018	-0.021	19.589	0.552	0.552	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.033	0.005	21.797	-0.630	-0.630	0.000	0.000	0.000	0.000
28	A	55	PRO	0	0.016	0.009	23.930	0.109	0.109	0.000	0.000	0.000	0.000
29	A	56	GLY	0	0.013	0.019	26.113	0.302	0.302	0.000	0.000	0.000	0.000
30	A	57	SER	0	-0.025	-0.035	26.395	0.335	0.335	0.000	0.000	0.000	0.000
31	A	58	GLY	0	0.010	0.000	28.402	0.136	0.136	0.000	0.000	0.000	0.000
32	A	59	LYS	1	0.845	0.925	21.990	13.578	13.578	0.000	0.000	0.000	0.000
33	A	60	THR	0	0.061	0.032	26.900	0.240	0.240	0.000	0.000	0.000	0.000
34	A	61	THR	0	-0.041	-0.022	28.717	0.162	0.162	0.000	0.000	0.000	0.000
35	A	62	MET	0	-0.010	0.012	25.474	0.268	0.268	0.000	0.000	0.000	0.000
36	A	63	LEU	0	0.008	0.011	25.146	0.134	0.134	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.788	-0.890	29.671	-9.227	-9.227	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.035	-0.031	33.221	0.188	0.188	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.024	0.010	28.564	0.185	0.185	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.009	0.014	32.491	0.075	0.075	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.853	-0.908	33.810	-8.263	-8.263	0.000	0.000	0.000	0.000
42	A	69	PHE	0	-0.029	-0.008	34.534	0.233	0.233	0.000	0.000	0.000	0.000
43	A	70	LYS	1	0.842	0.904	35.101	8.424	8.424	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.809	-0.886	35.453	-8.983	-8.983	0.000	0.000	0.000	0.000
45	A	72	PHE	0	-0.015	-0.008	27.018	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.935	0.969	30.668	9.645	9.645	0.000	0.000	0.000	0.000
47	A	74	PHE	0	-0.027	-0.020	26.505	-0.395	-0.395	0.000	0.000	0.000	0.000
48	A	75	CYS	0	-0.007	0.020	25.075	0.180	0.180	0.000	0.000	0.000	0.000
49	A	76	VAL	0	-0.006	-0.017	24.123	-0.382	-0.382	0.000	0.000	0.000	0.000
50	A	77	VAL	0	0.006	0.003	19.029	0.228	0.228	0.000	0.000	0.000	0.000
51	A	78	GLU	0	-0.018	-0.058	21.388	-0.388	-0.388	0.000	0.000	0.000	0.000
52	A	79	GLY	0	0.023	0.007	19.652	-0.333	-0.333	0.000	0.000	0.000	0.000
53	A	80	ASP	-1	-0.867	-0.907	20.644	-12.623	-12.623	0.000	0.000	0.000	0.000
54	A	81	LEU	0	0.010	0.033	21.002	-0.264	-0.264	0.000	0.000	0.000	0.000
55	A	82	GLN	0	0.028	-0.010	23.154	-0.208	-0.208	0.000	0.000	0.000	0.000
56	A	83	THR	0	-0.063	-0.035	26.526	0.365	0.365	0.000	0.000	0.000	0.000
57	A	84	ASN	0	0.095	0.041	27.568	-0.382	-0.382	0.000	0.000	0.000	0.000
58	A	85	ARG	1	0.973	1.000	29.509	9.782	9.782	0.000	0.000	0.000	0.000
59	A	86	ASP	-1	-0.774	-0.883	27.258	-10.764	-10.764	0.000	0.000	0.000	0.000
60	A	87	ALA	0	0.026	0.011	27.242	0.097	0.097	0.000	0.000	0.000	0.000
61	A	88	ASP	-1	-0.830	-0.913	29.062	-9.527	-9.527	0.000	0.000	0.000	0.000
62	A	89	ARG	1	0.696	0.834	31.043	10.294	10.294	0.000	0.000	0.000	0.000
63	A	90	LEU	0	0.009	0.009	28.049	0.260	0.260	0.000	0.000	0.000	0.000
64	A	91	ARG	1	0.822	0.889	29.105	10.693	10.693	0.000	0.000	0.000	0.000
65	A	92	LYS	1	0.890	0.951	33.691	8.217	8.217	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.783	0.884	34.618	8.939	8.939	0.000	0.000	0.000	0.000
67	A	94	GLY	0	-0.006	0.006	35.891	0.048	0.048	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.016	-0.001	29.352	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	96	SER	0	0.010	0.004	29.231	0.053	0.053	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.013	0.019	27.067	-0.471	-0.471	0.000	0.000	0.000	0.000
71	A	98	HIS	1	0.803	0.869	24.708	12.164	12.164	0.000	0.000	0.000	0.000
72	A	99	GLN	0	-0.053	-0.034	23.926	0.079	0.079	0.000	0.000	0.000	0.000
73	A	100	ILE	0	0.008	0.012	17.737	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	101	THR	0	-0.053	-0.026	21.647	0.348	0.348	0.000	0.000	0.000	0.000
75	A	102	THR	0	-0.019	-0.044	17.732	0.182	0.182	0.000	0.000	0.000	0.000
76	A	103	GLY	0	0.014	0.018	19.957	-0.442	-0.442	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.970	-1.004	20.700	-13.286	-13.286	0.000	0.000	0.000	0.000
78	A	105	ALA	0	-0.044	-0.007	15.592	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	106	CYS	-1	-0.704	-0.756	15.925	-19.430	-19.430	0.000	0.000	0.000	0.000
80	A	107	HIS	1	0.710	0.786	11.603	24.038	24.038	0.000	0.000	0.000	0.000
81	A	108	LEU	0	0.047	0.031	14.486	0.068	0.068	0.000	0.000	0.000	0.000
82	A	109	GLU	-1	-0.868	-0.932	9.953	-30.874	-30.874	0.000	0.000	0.000	0.000
83	A	110	ALA	0	0.042	0.021	8.793	2.267	2.267	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.027	-0.031	10.736	0.721	0.721	0.000	0.000	0.000	0.000
85	A	112	MET	0	-0.059	-0.009	12.328	1.786	1.786	0.000	0.000	0.000	0.000
86	A	113	ILE	0	0.017	0.010	14.006	1.507	1.507	0.000	0.000	0.000	0.000
87	A	114	GLU	-1	-0.833	-0.905	14.943	-19.792	-19.792	0.000	0.000	0.000	0.000
88	A	115	GLY	0	0.058	0.028	16.776	0.888	0.888	0.000	0.000	0.000	0.000
89	A	116	ALA	0	-0.014	-0.013	19.611	0.875	0.875	0.000	0.000	0.000	0.000
90	A	117	PHE	0	-0.017	-0.015	18.707	0.619	0.619	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.797	-0.882	20.266	-15.071	-15.071	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.018	-0.008	22.507	0.672	0.672	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.004	-0.006	22.903	0.533	0.533	0.000	0.000	0.000	0.000
94	A	121	LYS	1	0.862	0.926	23.419	13.320	13.320	0.000	0.000	0.000	0.000
95	A	122	ASP	-1	-0.915	-0.952	25.728	-11.445	-11.445	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.897	-0.923	28.457	-10.578	-10.578	0.000	0.000	0.000	0.000
97	A	124	GLY	0	0.003	0.006	29.502	0.339	0.339	0.000	0.000	0.000	0.000
98	A	125	ALA	0	-0.011	-0.012	27.730	0.254	0.254	0.000	0.000	0.000	0.000
99	A	126	LEU	0	-0.004	0.003	22.516	0.031	0.031	0.000	0.000	0.000	0.000
100	A	127	GLU	-1	-0.910	-0.956	26.336	-10.067	-10.067	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.825	0.919	29.169	9.938	9.938	0.000	0.000	0.000	0.000
102	A	129	SER	0	-0.059	-0.026	26.403	0.211	0.211	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.845	-0.911	26.893	-10.716	-10.716	0.000	0.000	0.000	0.000
104	A	131	PHE	0	-0.004	-0.015	24.094	-0.485	-0.485	0.000	0.000	0.000	0.000
105	A	132	LEU	0	0.021	0.014	18.796	0.284	0.284	0.000	0.000	0.000	0.000
106	A	133	ILE	0	-0.019	-0.011	21.097	-0.590	-0.590	0.000	0.000	0.000	0.000
107	A	134	ILE	0	0.020	0.006	16.064	0.093	0.093	0.000	0.000	0.000	0.000
108	A	135	GLU	-1	-0.757	-0.831	19.775	-12.460	-12.460	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.015	-0.017	14.349	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	137	VAL	0	0.026	0.018	18.023	0.883	0.883	0.000	0.000	0.000	0.000
111	A	138	GLY	0	-0.053	-0.024	19.492	-0.248	-0.248	0.000	0.000	0.000	0.000
112	A	139	ASN	0	-0.014	-0.045	17.291	0.631	0.631	0.000	0.000	0.000	0.000
113	A	140	LEU	0	0.008	0.012	18.581	-0.673	-0.673	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.030	0.006	15.627	-0.207	-0.207	0.000	0.000	0.000	0.000
115	A	142	CYS	0	-0.026	-0.026	13.525	-0.683	-0.683	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.007	-0.001	12.161	-2.143	-2.143	0.000	0.000	0.000	0.000
117	A	144	SER	0	-0.032	-0.026	12.168	-1.231	-1.231	0.000	0.000	0.000	0.000
118	A	145	SER	0	-0.006	0.009	8.383	0.486	0.486	0.000	0.000	0.000	0.000
119	A	146	TYR	0	-0.074	-0.043	7.369	-4.255	-4.255	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.047	0.042	6.857	6.089	6.089	0.000	0.000	0.000	0.000
121	A	148	LEU	0	0.023	0.008	8.630	-1.675	-1.675	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.025	0.020	10.311	1.401	1.401	0.000	0.000	0.000	0.000
123	A	150	ALA	0	-0.064	-0.031	11.348	1.487	1.487	0.000	0.000	0.000	0.000
124	A	151	ALA	0	-0.017	0.010	14.388	-0.713	-0.713	0.000	0.000	0.000	0.000
125	A	152	MET	0	-0.021	-0.011	17.152	0.590	0.590	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.003	0.004	13.989	-0.926	-0.926	0.000	0.000	0.000	0.000
127	A	154	ILE	0	-0.020	-0.004	17.330	0.553	0.553	0.000	0.000	0.000	0.000
128	A	155	VAL	0	0.026	0.016	19.155	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	156	LEU	0	-0.044	-0.022	21.651	0.645	0.645	0.000	0.000	0.000	0.000
130	A	157	LEU	0	-0.004	-0.003	24.549	-0.340	-0.340	0.000	0.000	0.000	0.000
131	A	158	SER	0	-0.047	-0.057	26.904	0.484	0.484	0.000	0.000	0.000	0.000
132	A	159	VAL	0	0.027	0.013	30.284	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	160	PRO	0	-0.042	-0.034	33.117	0.035	0.035	0.000	0.000	0.000	0.000
134	A	161	GLU	-1	-0.767	-0.794	26.810	-11.597	-11.597	0.000	0.000	0.000	0.000
135	A	162	GLY	0	-0.001	0.004	30.745	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.813	-0.912	30.472	-9.507	-9.507	0.000	0.000	0.000	0.000
137	A	164	ASP	-1	-0.764	-0.876	30.391	-10.559	-10.559	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.794	0.882	25.932	10.261	10.261	0.000	0.000	0.000	0.000
139	A	166	VAL	0	0.017	0.014	24.119	-0.516	-0.516	0.000	0.000	0.000	0.000
140	A	167	LEU	0	-0.001	-0.009	23.291	-0.602	-0.602	0.000	0.000	0.000	0.000
141	A	168	LYS	1	0.833	0.917	24.038	10.537	10.537	0.000	0.000	0.000	0.000
142	A	169	TYR	0	-0.009	0.002	20.168	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	170	PRO	0	0.052	0.027	19.051	-0.477	-0.477	0.000	0.000	0.000	0.000
144	A	171	THR	0	0.045	0.003	13.034	0.417	0.417	0.000	0.000	0.000	0.000
145	A	172	MET	0	0.002	0.015	15.425	-0.895	-0.895	0.000	0.000	0.000	0.000
146	A	173	PHE	0	0.005	-0.008	17.153	0.051	0.051	0.000	0.000	0.000	0.000
147	A	174	MET	0	-0.019	-0.004	16.293	0.415	0.415	0.000	0.000	0.000	0.000
148	A	175	CYS	0	-0.058	-0.018	13.354	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	176	ALA	0	-0.021	0.004	15.150	-0.155	-0.155	0.000	0.000	0.000	0.000
150	A	177	ASP	-1	-0.730	-0.827	17.137	-18.216	-18.216	0.000	0.000	0.000	0.000
151	A	178	ALA	0	-0.013	-0.013	19.874	0.794	0.794	0.000	0.000	0.000	0.000
152	A	179	VAL	0	0.010	0.006	22.279	-0.477	-0.477	0.000	0.000	0.000	0.000
153	A	180	ILE	0	-0.009	-0.012	24.661	0.532	0.532	0.000	0.000	0.000	0.000
154	A	181	ILE	0	0.028	0.019	27.479	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	182	SER	0	0.002	-0.011	29.496	0.380	0.380	0.000	0.000	0.000	0.000
156	A	183	LYS	1	0.845	0.914	31.273	9.934	9.934	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.063	0.025	34.710	0.169	0.169	0.000	0.000	0.000	0.000
158	A	185	ASP	-1	-0.800	-0.868	36.182	-8.163	-8.163	0.000	0.000	0.000	0.000
159	A	186	MET	0	-0.048	-0.025	37.217	0.283	0.283	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.017	-0.010	36.640	0.017	0.017	0.000	0.000	0.000	0.000
161	A	188	GLU	-1	-0.934	-0.957	38.846	-6.967	-6.967	0.000	0.000	0.000	0.000
162	A	189	VAL	0	0.012	0.002	41.019	0.036	0.036	0.000	0.000	0.000	0.000
163	A	190	PHE	0	-0.007	-0.010	37.175	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	191	ASN	0	-0.072	-0.028	39.040	0.023	0.023	0.000	0.000	0.000	0.000
165	A	192	PHE	0	-0.016	0.008	31.254	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	193	ARG	1	0.877	0.913	35.143	8.849	8.849	0.000	0.000	0.000	0.000
167	A	194	VAL	0	0.032	-0.006	33.651	-0.269	-0.269	0.000	0.000	0.000	0.000
168	A	195	SER	0	-0.032	-0.003	33.348	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	196	GLN	0	0.023	0.030	31.012	0.161	0.161	0.000	0.000	0.000	0.000
170	A	197	VAL	0	0.041	0.012	28.132	-0.324	-0.324	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.925	0.971	28.636	10.040	10.040	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.858	-0.954	29.706	-9.305	-9.305	0.000	0.000	0.000	0.000
173	A	200	ASP	-1	-0.816	-0.886	26.920	-10.889	-10.889	0.000	0.000	0.000	0.000
174	A	201	MET	0	0.015	0.015	22.270	-0.512	-0.512	0.000	0.000	0.000	0.000
175	A	202	GLN	0	-0.055	-0.029	25.485	-0.286	-0.286	0.000	0.000	0.000	0.000
176	A	203	LYS	1	0.798	0.883	26.473	10.712	10.712	0.000	0.000	0.000	0.000
177	A	204	LEU	0	-0.049	-0.015	21.010	-0.276	-0.276	0.000	0.000	0.000	0.000
178	A	205	LYS	1	0.838	0.923	17.028	16.766	16.766	0.000	0.000	0.000	0.000
179	A	206	PRO	0	-0.005	0.004	22.537	0.295	0.295	0.000	0.000	0.000	0.000
180	A	207	GLU	-1	-0.891	-0.952	20.831	-14.054	-14.054	0.000	0.000	0.000	0.000
181	A	208	ALA	0	-0.007	0.004	22.417	0.024	0.024	0.000	0.000	0.000	0.000
182	A	209	PRO	0	-0.059	-0.017	24.191	0.552	0.552	0.000	0.000	0.000	0.000
183	A	210	ILE	0	-0.006	-0.020	26.120	-0.317	-0.317	0.000	0.000	0.000	0.000
184	A	211	PHE	0	-0.010	0.003	27.169	0.429	0.429	0.000	0.000	0.000	0.000
185	A	212	LEU	0	-0.011	0.001	30.647	-0.131	-0.131	0.000	0.000	0.000	0.000
186	A	213	MET	0	0.020	0.004	29.636	0.033	0.033	0.000	0.000	0.000	0.000
187	A	214	SER	0	-0.044	-0.054	33.575	0.028	0.028	0.000	0.000	0.000	0.000
188	A	215	SER	0	0.022	0.022	35.380	0.058	0.058	0.000	0.000	0.000	0.000
189	A	216	LYS	1	0.843	0.904	36.763	7.967	7.967	0.000	0.000	0.000	0.000
190	A	217	ASP	-1	-0.845	-0.921	38.295	-7.967	-7.967	0.000	0.000	0.000	0.000
191	A	218	PRO	0	0.029	0.004	37.700	-0.256	-0.256	0.000	0.000	0.000	0.000
192	A	219	LYS	1	0.871	0.932	37.839	8.045	8.045	0.000	0.000	0.000	0.000
193	A	220	SER	0	0.033	0.012	34.560	-0.280	-0.280	0.000	0.000	0.000	0.000
194	A	221	LEU	0	-0.045	-0.026	32.157	-0.355	-0.355	0.000	0.000	0.000	0.000
195	A	222	GLU	-1	-0.923	-0.957	33.326	-8.374	-8.374	0.000	0.000	0.000	0.000
196	A	223	ASP	-1	-0.842	-0.905	34.509	-8.763	-8.763	0.000	0.000	0.000	0.000
197	A	224	PHE	0	0.003	-0.002	25.236	-0.284	-0.284	0.000	0.000	0.000	0.000
198	A	225	LYS	1	0.833	0.902	29.736	8.662	8.662	0.000	0.000	0.000	0.000
199	A	226	ASN	0	0.005	-0.008	30.907	-0.201	-0.201	0.000	0.000	0.000	0.000
200	A	227	PHE	0	0.015	0.007	25.086	-0.108	-0.108	0.000	0.000	0.000	0.000
201	A	228	LEU	0	0.017	0.006	24.670	-0.377	-0.377	0.000	0.000	0.000	0.000
202	A	229	LEU	0	-0.043	-0.021	26.982	-0.279	-0.279	0.000	0.000	0.000	0.000
203	A	230	GLU	-1	-0.863	-0.905	29.230	-10.121	-10.121	0.000	0.000	0.000	0.000
204	A	231	LYS	1	0.811	0.892	23.644	11.901	11.901	0.000	0.000	0.000	0.000
205	A	232	LYS	1	0.836	0.920	24.330	11.694	11.694	0.000	0.000	0.000	0.000
206	A	233	ARG	1	0.794	0.887	25.498	9.827	9.827	0.000	0.000	0.000	0.000
207	A	234	GLU	-1	-0.831	-0.909	25.632	-11.798	-11.798	0.000	0.000	0.000	0.000
208	A	235	ASN	0	-0.019	0.004	20.821	-0.636	-0.636	0.000	0.000	0.000	0.000
209	A	236	TYR	0	-0.028	-0.015	18.797	-0.289	-0.289	0.000	0.000	0.000	0.000
210	A	237	GLN	0	-0.027	-0.032	16.397	-1.466	-1.466	0.000	0.000	0.000	0.000
211	A	238	SER	0	-0.026	-0.027	14.636	-0.671	-0.671	0.000	0.000	0.000	0.000
212	A	239	THR	0	-0.055	-0.036	12.784	-0.984	-0.984	0.000	0.000	0.000	0.000
213	A	240	HIS	0	0.008	0.021	11.286	0.279	0.279	0.000	0.000	0.000	0.000
214	A	241	SER	0	-0.036	-0.020	7.417	-2.789	-2.789	0.000	0.000	0.000	0.000
215	A	242	PHE	-1	-0.922	-0.958	6.179	-39.105	-39.105	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:28:SER)