FMO DATABASE

FMODB ID: 67L9Z

Calculation Name: 2P51-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P51

Chain ID: A

ChEMBL ID:

UniProt ID: O74856

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3577688.177488
FMO2-HF: Nuclear repulsion	3475351.129777
FMO2-HF: Total energy	-102337.047711
FMO2-MP2: Total energy	-102635.67276

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:17:SER)

Summations of interaction energy for fragment #1(A:17: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.
-170.596	-164.424	1.361	-3.306	-4.227	0.001

Interaction energy analysis for fragmet #1(A:17: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 : 0.918

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	19	ILE	0	0.024	0.039	2.483	2.572	8.012	1.357	-3.055	-3.742	0.002
4	A	20	SER	0	-0.002	-0.006	3.779	-8.617	-8.254	0.007	-0.177	-0.193	-0.001
5	A	21	PRO	0	-0.006	0.009	4.798	0.483	0.572	-0.001	-0.004	-0.084	0.000
84	A	100	VAL	0	-0.066	-0.029	4.242	-3.949	-3.834	-0.001	-0.013	-0.102	0.000
85	A	101	GLU	-1	-0.903	-0.969	3.984	-34.209	-34.044	-0.001	-0.057	-0.106	0.000
6	A	22	ILE	0	0.040	0.015	6.224	2.341	2.341	0.000	0.000	0.000	0.000
7	A	23	ARG	1	0.782	0.856	7.847	23.943	23.943	0.000	0.000	0.000	0.000
8	A	24	ASP	-1	-0.828	-0.894	10.960	-17.610	-17.610	0.000	0.000	0.000	0.000
9	A	25	VAL	0	-0.049	-0.013	14.461	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	26	TRP	0	0.060	0.011	17.111	0.623	0.623	0.000	0.000	0.000	0.000
11	A	27	SER	0	0.020	-0.011	20.454	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	28	THR	0	-0.042	-0.023	20.799	0.009	0.009	0.000	0.000	0.000	0.000
13	A	29	ASN	0	-0.008	-0.009	15.002	0.730	0.730	0.000	0.000	0.000	0.000
14	A	30	LEU	0	0.050	0.033	18.116	-0.564	-0.564	0.000	0.000	0.000	0.000
15	A	31	GLN	0	0.050	0.016	19.564	-0.483	-0.483	0.000	0.000	0.000	0.000
16	A	32	GLN	0	-0.069	-0.029	15.278	-0.598	-0.598	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.742	-0.844	12.740	-21.106	-21.106	0.000	0.000	0.000	0.000
18	A	34	MET	0	0.029	0.029	15.718	-0.604	-0.604	0.000	0.000	0.000	0.000
19	A	35	ASN	0	0.014	-0.001	18.441	0.228	0.228	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.054	-0.007	10.239	-0.192	-0.192	0.000	0.000	0.000	0.000
21	A	37	ILE	0	0.048	0.030	14.621	-0.376	-0.376	0.000	0.000	0.000	0.000
22	A	38	MET	0	-0.006	0.010	15.718	0.103	0.103	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.110	-0.054	14.890	0.045	0.045	0.000	0.000	0.000	0.000
24	A	40	LEU	0	-0.050	-0.029	11.061	-0.414	-0.414	0.000	0.000	0.000	0.000
25	A	41	ILE	0	0.022	0.018	15.329	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	42	GLU	-1	-0.930	-0.962	18.118	-12.544	-12.544	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.824	0.903	12.617	18.844	18.844	0.000	0.000	0.000	0.000
28	A	44	TYR	0	-0.077	-0.040	11.282	-0.824	-0.824	0.000	0.000	0.000	0.000
29	A	45	PRO	0	0.078	0.050	16.229	-0.163	-0.163	0.000	0.000	0.000	0.000
30	A	46	VAL	0	-0.024	-0.004	18.335	0.767	0.767	0.000	0.000	0.000	0.000
31	A	47	VAL	0	0.016	0.012	17.504	-1.164	-1.164	0.000	0.000	0.000	0.000
32	A	48	SER	0	-0.006	-0.007	17.456	0.867	0.867	0.000	0.000	0.000	0.000
33	A	49	MET	0	-0.091	-0.030	18.252	-0.628	-0.628	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.831	-0.933	20.463	-13.432	-13.432	0.000	0.000	0.000	0.000
35	A	51	THR	0	-0.057	-0.062	21.828	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	52	GLU	-1	-0.763	-0.865	22.272	-12.820	-12.820	0.000	0.000	0.000	0.000
37	A	53	PHE	0	0.045	0.018	24.977	0.249	0.249	0.000	0.000	0.000	0.000
38	A	54	PRO	0	0.003	0.017	28.648	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	55	GLY	0	-0.007	-0.008	30.876	0.337	0.337	0.000	0.000	0.000	0.000
40	A	56	VAL	0	-0.043	-0.037	32.661	0.082	0.082	0.000	0.000	0.000	0.000
41	A	57	VAL	0	0.025	0.017	36.331	0.045	0.045	0.000	0.000	0.000	0.000
42	A	58	ALA	0	-0.017	-0.004	39.402	0.237	0.237	0.000	0.000	0.000	0.000
43	A	59	ARG	1	0.913	0.964	39.601	7.605	7.605	0.000	0.000	0.000	0.000
44	A	60	PRO	0	0.029	0.030	43.234	0.140	0.140	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.008	-0.016	46.223	0.037	0.037	0.000	0.000	0.000	0.000
46	A	62	GLY	0	0.001	0.001	49.816	0.035	0.035	0.000	0.000	0.000	0.000
47	A	63	VAL	0	-0.055	-0.029	51.297	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	64	PHE	0	0.029	0.006	47.169	0.004	0.004	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.822	0.893	46.938	6.721	6.721	0.000	0.000	0.000	0.000
50	A	66	SER	0	-0.011	-0.010	45.830	0.011	0.011	0.000	0.000	0.000	0.000
51	A	67	SER	0	-0.042	-0.023	43.226	0.013	0.013	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.802	-0.905	41.419	-7.672	-7.672	0.000	0.000	0.000	0.000
53	A	69	ASP	-1	-0.767	-0.877	41.850	-6.963	-6.963	0.000	0.000	0.000	0.000
54	A	70	TYR	0	-0.013	0.004	43.598	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	71	HIS	1	0.757	0.871	38.731	7.740	7.740	0.000	0.000	0.000	0.000
56	A	72	TYR	0	0.033	0.002	37.704	-0.217	-0.217	0.000	0.000	0.000	0.000
57	A	73	GLN	0	0.016	-0.004	40.025	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	74	THR	0	-0.067	-0.049	38.835	0.055	0.055	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.016	0.019	34.738	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	76	ARG	1	0.920	0.968	36.975	7.112	7.112	0.000	0.000	0.000	0.000
61	A	77	ALA	0	0.009	0.011	38.777	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	78	ASN	0	-0.055	-0.044	36.509	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.057	0.032	32.767	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	80	ASP	-1	-0.818	-0.896	34.927	-8.057	-8.057	0.000	0.000	0.000	0.000
65	A	81	SER	0	-0.088	-0.055	37.322	0.016	0.016	0.000	0.000	0.000	0.000
66	A	82	LEU	0	-0.021	0.001	33.886	0.020	0.020	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.849	0.915	31.050	8.926	8.926	0.000	0.000	0.000	0.000
68	A	84	ILE	0	0.009	0.008	25.497	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	85	ILE	0	-0.013	-0.001	24.513	0.082	0.082	0.000	0.000	0.000	0.000
70	A	86	GLN	0	-0.011	-0.038	18.962	-0.334	-0.334	0.000	0.000	0.000	0.000
71	A	87	ILE	0	0.022	0.023	20.738	0.457	0.457	0.000	0.000	0.000	0.000
72	A	88	GLY	0	-0.041	0.000	17.495	-0.652	-0.652	0.000	0.000	0.000	0.000
73	A	89	LEU	0	-0.004	-0.024	16.279	0.762	0.762	0.000	0.000	0.000	0.000
74	A	90	ALA	0	-0.003	0.007	13.528	-1.328	-1.328	0.000	0.000	0.000	0.000
75	A	91	LEU	0	0.023	0.020	12.953	1.068	1.068	0.000	0.000	0.000	0.000
76	A	92	SER	0	-0.057	-0.037	12.911	-1.749	-1.749	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.748	-0.844	14.872	-17.651	-17.651	0.000	0.000	0.000	0.000
78	A	94	GLU	-1	-0.913	-0.972	16.924	-13.242	-13.242	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.935	-0.963	17.855	-13.696	-13.696	0.000	0.000	0.000	0.000
80	A	96	GLY	0	-0.010	0.004	15.890	-0.349	-0.349	0.000	0.000	0.000	0.000
81	A	97	ASN	0	-0.136	-0.083	11.920	-2.757	-2.757	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.017	0.006	9.199	1.096	1.096	0.000	0.000	0.000	0.000
83	A	99	PRO	0	0.006	0.008	8.779	-1.059	-1.059	0.000	0.000	0.000	0.000
86	A	102	ALA	0	-0.010	-0.022	6.212	-0.447	-0.447	0.000	0.000	0.000	0.000
87	A	103	CYS	0	-0.071	-0.020	6.995	-0.486	-0.486	0.000	0.000	0.000	0.000
88	A	104	THR	0	-0.035	-0.033	8.587	2.878	2.878	0.000	0.000	0.000	0.000
89	A	105	TRP	0	0.029	0.009	10.812	-1.794	-1.794	0.000	0.000	0.000	0.000
90	A	106	GLN	0	0.002	-0.018	13.443	0.585	0.585	0.000	0.000	0.000	0.000
91	A	107	PHE	0	-0.005	0.001	16.098	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	108	ASN	0	-0.012	-0.015	17.595	0.620	0.620	0.000	0.000	0.000	0.000
93	A	109	PHE	0	-0.004	-0.007	21.376	0.223	0.223	0.000	0.000	0.000	0.000
94	A	110	THR	0	-0.030	-0.002	25.082	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	111	PHE	0	-0.019	-0.024	28.305	0.176	0.176	0.000	0.000	0.000	0.000
96	A	112	ASN	0	0.003	0.002	30.201	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.005	-0.007	30.776	0.166	0.166	0.000	0.000	0.000	0.000
98	A	114	GLN	0	-0.104	-0.042	34.330	0.092	0.092	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.874	-0.932	37.038	-7.853	-7.853	0.000	0.000	0.000	0.000
100	A	116	ASP	-1	-0.828	-0.886	33.796	-8.833	-8.833	0.000	0.000	0.000	0.000
101	A	117	MET	0	-0.044	-0.026	36.583	0.132	0.132	0.000	0.000	0.000	0.000
102	A	118	TYR	0	-0.023	-0.045	33.857	-0.288	-0.288	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.013	0.024	34.581	0.267	0.267	0.000	0.000	0.000	0.000
104	A	120	PRO	0	0.011	-0.006	34.108	-0.318	-0.318	0.000	0.000	0.000	0.000
105	A	121	GLU	-1	-0.892	-0.952	33.724	-8.753	-8.753	0.000	0.000	0.000	0.000
106	A	122	SER	0	-0.018	-0.011	30.576	-0.356	-0.356	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.039	0.034	29.269	-0.432	-0.432	0.000	0.000	0.000	0.000
108	A	124	GLU	-1	-0.863	-0.896	29.145	-10.494	-10.494	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.031	-0.016	26.928	-0.323	-0.323	0.000	0.000	0.000	0.000
110	A	126	LEU	0	0.025	0.026	24.350	-0.521	-0.521	0.000	0.000	0.000	0.000
111	A	127	THR	0	-0.022	-0.024	24.354	-0.543	-0.543	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.783	0.866	24.904	10.007	10.007	0.000	0.000	0.000	0.000
113	A	129	SER	0	-0.035	-0.018	21.788	-0.388	-0.388	0.000	0.000	0.000	0.000
114	A	130	GLY	0	-0.037	0.000	20.340	-0.875	-0.875	0.000	0.000	0.000	0.000
115	A	131	ILE	0	-0.003	0.005	20.703	-0.482	-0.482	0.000	0.000	0.000	0.000
116	A	132	ASP	-1	-0.881	-0.944	22.191	-12.067	-12.067	0.000	0.000	0.000	0.000
117	A	133	PHE	0	0.071	0.002	23.922	0.072	0.072	0.000	0.000	0.000	0.000
118	A	134	LYS	1	0.904	0.969	27.096	11.103	11.103	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.909	0.971	18.925	15.247	15.247	0.000	0.000	0.000	0.000
120	A	136	HIS	0	-0.029	-0.031	22.831	-0.437	-0.437	0.000	0.000	0.000	0.000
121	A	137	GLN	0	0.011	0.029	25.976	0.272	0.272	0.000	0.000	0.000	0.000
122	A	138	GLU	-1	-0.978	-0.991	27.223	-9.734	-9.734	0.000	0.000	0.000	0.000
123	A	139	VAL	0	-0.041	-0.025	22.978	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.023	0.034	23.941	-0.538	-0.538	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.051	-0.031	20.555	0.292	0.292	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.816	-0.916	25.124	-9.476	-9.476	0.000	0.000	0.000	0.000
127	A	143	PRO	0	-0.035	-0.037	27.487	-0.209	-0.209	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.021	0.021	28.400	-0.109	-0.109	0.000	0.000	0.000	0.000
129	A	145	ASP	-1	-0.859	-0.928	26.765	-10.284	-10.284	0.000	0.000	0.000	0.000
130	A	146	PHE	0	-0.028	-0.027	20.613	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	147	ALA	0	0.012	0.017	24.985	-0.224	-0.224	0.000	0.000	0.000	0.000
132	A	148	GLU	-1	-0.959	-0.973	27.556	-9.428	-9.428	0.000	0.000	0.000	0.000
133	A	149	LEU	0	-0.010	-0.012	22.926	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	150	LEU	0	-0.022	-0.009	22.529	-0.254	-0.254	0.000	0.000	0.000	0.000
135	A	151	ILE	0	-0.002	0.004	24.616	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	152	GLY	0	-0.030	-0.008	27.112	0.121	0.121	0.000	0.000	0.000	0.000
137	A	153	SER	0	-0.049	-0.059	21.572	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.020	0.012	22.606	-0.397	-0.397	0.000	0.000	0.000	0.000
139	A	155	LEU	0	-0.013	-0.010	18.712	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.011	0.003	23.111	0.085	0.085	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.065	-0.044	26.689	0.094	0.094	0.000	0.000	0.000	0.000
142	A	158	GLN	0	-0.072	-0.024	26.297	0.453	0.453	0.000	0.000	0.000	0.000
143	A	159	GLU	-1	-0.986	-0.999	27.749	-9.971	-9.971	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.890	-0.942	25.722	-10.606	-10.606	0.000	0.000	0.000	0.000
145	A	161	VAL	0	-0.029	-0.002	21.689	-0.635	-0.635	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.027	0.002	22.681	0.672	0.672	0.000	0.000	0.000	0.000
147	A	163	TRP	0	0.014	-0.017	22.185	-0.780	-0.780	0.000	0.000	0.000	0.000
148	A	164	ILE	0	-0.021	-0.016	21.141	0.561	0.561	0.000	0.000	0.000	0.000
149	A	165	THR	0	0.016	0.009	22.333	-0.206	-0.206	0.000	0.000	0.000	0.000
150	A	166	PHE	0	0.017	-0.021	24.333	0.198	0.198	0.000	0.000	0.000	0.000
151	A	167	HIS	0	-0.072	-0.045	25.986	0.034	0.034	0.000	0.000	0.000	0.000
152	A	168	SER	0	0.028	0.001	27.931	0.227	0.227	0.000	0.000	0.000	0.000
153	A	169	GLY	0	0.022	0.014	28.957	0.031	0.031	0.000	0.000	0.000	0.000
154	A	170	TYR	0	0.009	-0.020	30.444	0.287	0.287	0.000	0.000	0.000	0.000
155	A	171	ASP	-1	-0.792	-0.870	25.670	-11.637	-11.637	0.000	0.000	0.000	0.000
156	A	172	PHE	0	0.025	-0.006	26.708	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	173	ALA	0	-0.014	0.002	29.148	0.191	0.191	0.000	0.000	0.000	0.000
158	A	174	TYR	0	-0.005	-0.024	28.044	0.173	0.173	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.024	0.010	23.633	0.038	0.038	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.005	0.012	28.050	0.131	0.131	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.852	0.938	31.603	9.106	9.106	0.000	0.000	0.000	0.000
162	A	178	ALA	0	-0.046	-0.016	28.360	0.169	0.169	0.000	0.000	0.000	0.000
163	A	179	MET	0	-0.022	-0.010	28.608	0.052	0.052	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.062	-0.039	31.033	0.261	0.261	0.000	0.000	0.000	0.000
165	A	181	GLN	0	-0.062	-0.036	31.586	0.378	0.378	0.000	0.000	0.000	0.000
166	A	182	ILE	0	-0.039	-0.010	35.553	0.273	0.273	0.000	0.000	0.000	0.000
167	A	183	PRO	0	-0.049	-0.029	37.515	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	184	LEU	0	0.019	0.006	34.775	0.042	0.042	0.000	0.000	0.000	0.000
169	A	185	PRO	0	0.005	0.008	38.632	0.196	0.196	0.000	0.000	0.000	0.000
170	A	186	ALA	0	-0.003	0.008	41.638	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.807	-0.884	44.024	-6.590	-6.590	0.000	0.000	0.000	0.000
172	A	188	TYR	0	0.059	0.027	35.668	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.857	-0.947	40.321	-7.132	-7.132	0.000	0.000	0.000	0.000
174	A	190	GLU	-1	-0.999	-1.003	41.785	-7.152	-7.152	0.000	0.000	0.000	0.000
175	A	191	PHE	0	0.032	0.010	33.439	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	192	TYR	0	-0.008	-0.019	35.138	-0.078	-0.078	0.000	0.000	0.000	0.000
177	A	193	LYS	1	0.899	0.958	36.457	7.189	7.189	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.025	0.007	35.590	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	195	LEU	0	0.005	0.012	30.576	-0.174	-0.174	0.000	0.000	0.000	0.000
180	A	196	CYS	0	-0.049	-0.032	32.216	-0.309	-0.309	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.031	-0.004	33.571	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	198	TYR	0	0.026	0.006	29.644	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	199	PHE	0	0.006	-0.005	25.456	-0.353	-0.353	0.000	0.000	0.000	0.000
184	A	200	PRO	0	0.023	0.034	28.952	0.087	0.087	0.000	0.000	0.000	0.000
185	A	201	LYS	1	0.960	0.987	25.492	11.856	11.856	0.000	0.000	0.000	0.000
186	A	202	ASN	0	-0.036	-0.030	26.916	-0.503	-0.503	0.000	0.000	0.000	0.000
187	A	203	TYR	0	0.048	0.018	26.146	0.314	0.314	0.000	0.000	0.000	0.000
188	A	204	ASP	-1	-0.691	-0.793	26.562	-11.091	-11.091	0.000	0.000	0.000	0.000
189	A	205	ILE	0	0.021	-0.005	22.574	0.382	0.382	0.000	0.000	0.000	0.000
190	A	206	LYS	1	0.839	0.939	27.124	10.482	10.482	0.000	0.000	0.000	0.000
191	A	207	TYR	0	0.006	0.001	29.815	0.391	0.391	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.023	-0.002	27.480	0.249	0.249	0.000	0.000	0.000	0.000
193	A	209	MET	0	-0.002	0.002	26.743	0.308	0.308	0.000	0.000	0.000	0.000
194	A	210	LYS	1	0.874	0.943	30.745	8.950	8.950	0.000	0.000	0.000	0.000
195	A	211	SER	0	-0.035	-0.025	33.792	0.349	0.349	0.000	0.000	0.000	0.000
196	A	212	VAL	0	-0.025	0.001	34.322	0.270	0.270	0.000	0.000	0.000	0.000
197	A	213	LEU	0	-0.025	-0.009	30.232	0.174	0.174	0.000	0.000	0.000	0.000
198	A	214	ASN	0	-0.071	-0.019	34.282	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	215	ASN	0	0.042	0.021	29.255	0.208	0.208	0.000	0.000	0.000	0.000
200	A	216	SER	0	0.002	-0.024	31.887	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	217	LYS	1	0.823	0.920	28.050	10.966	10.966	0.000	0.000	0.000	0.000
202	A	218	GLY	0	0.025	0.009	27.774	0.102	0.102	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.024	0.017	20.690	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	220	GLN	0	0.036	0.009	19.163	-0.744	-0.744	0.000	0.000	0.000	0.000
205	A	221	ASP	-1	-0.855	-0.932	22.720	-11.714	-11.714	0.000	0.000	0.000	0.000
206	A	222	ILE	0	-0.033	-0.027	23.494	0.081	0.081	0.000	0.000	0.000	0.000
207	A	223	ALA	0	0.030	0.021	19.176	-0.142	-0.142	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.858	-0.920	21.089	-15.067	-15.067	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.906	-0.943	22.466	-11.322	-11.322	0.000	0.000	0.000	0.000
210	A	226	LEU	0	-0.052	-0.024	22.045	0.218	0.218	0.000	0.000	0.000	0.000
211	A	227	GLN	0	-0.056	-0.024	19.917	-0.504	-0.504	0.000	0.000	0.000	0.000
212	A	228	ILE	0	-0.026	0.001	16.255	-1.143	-1.143	0.000	0.000	0.000	0.000
213	A	229	HIS	0	0.016	0.004	11.080	1.338	1.338	0.000	0.000	0.000	0.000
214	A	230	ARG	1	0.802	0.881	13.717	16.160	16.160	0.000	0.000	0.000	0.000
215	A	231	ILE	0	-0.025	-0.017	7.191	-1.616	-1.616	0.000	0.000	0.000	0.000
216	A	232	GLY	0	0.026	0.029	11.067	0.803	0.803	0.000	0.000	0.000	0.000
217	A	233	PRO	0	-0.004	0.001	12.692	0.329	0.329	0.000	0.000	0.000	0.000
218	A	234	GLN	0	0.002	-0.018	16.496	0.189	0.189	0.000	0.000	0.000	0.000
219	A	235	HIS	1	0.778	0.885	19.263	12.966	12.966	0.000	0.000	0.000	0.000
220	A	236	GLN	0	0.039	0.000	17.689	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.073	0.062	17.968	-0.907	-0.907	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.025	0.011	15.097	-0.236	-0.236	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.055	-0.028	13.921	-0.749	-0.749	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.743	-0.863	14.995	-15.735	-15.735	0.000	0.000	0.000	0.000
225	A	241	ALA	0	0.041	0.035	16.819	0.296	0.296	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.006	-0.011	10.219	-0.437	-0.437	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.044	-0.024	14.722	-0.404	-0.404	0.000	0.000	0.000	0.000
228	A	244	THR	0	-0.019	-0.021	16.805	0.647	0.647	0.000	0.000	0.000	0.000
229	A	245	ALA	0	0.023	0.014	15.580	0.495	0.495	0.000	0.000	0.000	0.000
230	A	246	ARG	1	0.907	0.945	9.265	26.930	26.930	0.000	0.000	0.000	0.000
231	A	247	ILE	0	-0.006	-0.001	16.903	0.561	0.561	0.000	0.000	0.000	0.000
232	A	248	PHE	0	0.018	0.012	20.556	0.754	0.754	0.000	0.000	0.000	0.000
233	A	249	PHE	0	0.044	0.030	17.592	0.525	0.525	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.805	-0.875	19.672	-14.576	-14.576	0.000	0.000	0.000	0.000
235	A	251	ILE	0	-0.041	-0.037	21.318	0.767	0.767	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.819	0.903	21.728	14.265	14.265	0.000	0.000	0.000	0.000
237	A	253	SER	0	-0.020	0.007	22.170	0.634	0.634	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.786	0.865	22.379	14.115	14.115	0.000	0.000	0.000	0.000
239	A	255	TYR	0	-0.060	-0.040	26.791	0.312	0.312	0.000	0.000	0.000	0.000
240	A	256	PHE	0	-0.033	-0.029	27.831	0.459	0.459	0.000	0.000	0.000	0.000
241	A	257	ASP	-1	-0.927	-0.939	28.121	-10.573	-10.573	0.000	0.000	0.000	0.000
242	A	258	GLY	0	0.019	0.016	24.939	0.017	0.017	0.000	0.000	0.000	0.000
243	A	259	SER	0	-0.040	-0.031	25.830	-0.222	-0.222	0.000	0.000	0.000	0.000
244	A	260	ILE	0	-0.035	-0.013	25.830	0.321	0.321	0.000	0.000	0.000	0.000
245	A	261	ASP	-1	-0.780	-0.856	29.148	-8.582	-8.582	0.000	0.000	0.000	0.000
246	A	262	SER	0	0.039	0.008	32.575	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	263	ARG	1	0.799	0.862	34.312	8.390	8.390	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.047	-0.015	31.572	0.010	0.010	0.000	0.000	0.000	0.000
249	A	265	LEU	0	-0.015	0.012	30.403	-0.224	-0.224	0.000	0.000	0.000	0.000
250	A	266	ASN	0	0.002	-0.007	31.238	0.088	0.088	0.000	0.000	0.000	0.000
251	A	267	GLN	0	-0.063	-0.002	32.607	0.437	0.437	0.000	0.000	0.000	0.000
252	A	268	LEU	0	0.037	0.009	30.702	-0.302	-0.302	0.000	0.000	0.000	0.000
253	A	269	TYR	0	-0.065	-0.052	32.280	0.327	0.327	0.000	0.000	0.000	0.000
254	A	270	GLY	0	-0.034	-0.005	33.930	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	271	LEU	-1	-0.865	-0.913	34.829	-7.952	-7.952	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)