FMO DATABASE

FMODB ID: KQJZ3

Calculation Name: 1B54-A-Xray549

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B54

Chain ID: A

ChEMBL ID:

UniProt ID: P38197

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3233289.128146
FMO2-HF: Nuclear repulsion	3136788.137741
FMO2-HF: Total energy	-96500.990405
FMO2-MP2: Total energy	-96783.726879

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-97.986	-95.025	2.869	-3.187	-2.643	-0.03

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.916

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	6	THR	0	0.003	0.002	3.319	-8.280	-7.138	0.004	-0.680	-0.466	-0.003
54	A	57	GLN	0	-0.033	-0.018	2.318	-18.031	-16.336	2.867	-2.485	-2.077	-0.027
79	A	82	LEU	0	-0.051	-0.022	4.541	-8.112	-8.009	-0.001	-0.013	-0.089	0.000
80	A	83	PRO	0	0.011	0.010	4.782	2.670	2.691	-0.001	-0.009	-0.011	0.000
4	A	7	TYR	0	-0.078	-0.083	5.641	5.664	5.664	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.802	-0.895	8.495	-21.459	-21.459	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.834	-0.900	11.073	-27.040	-27.040	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.850	-0.918	13.229	-16.363	-16.363	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.704	0.799	13.316	19.572	19.572	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.825	0.888	10.354	25.757	25.757	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.033	-0.023	12.693	0.487	0.487	0.000	0.000	0.000	0.000
11	A	14	GLN	0	-0.013	-0.006	16.135	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.012	-0.004	13.233	0.633	0.633	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.016	-0.007	12.256	0.528	0.528	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.004	0.010	16.276	0.812	0.812	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.022	-0.011	19.467	1.019	1.019	0.000	0.000	0.000	0.000
16	A	19	TYR	0	0.016	0.003	17.341	0.515	0.515	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.774	-0.862	18.943	-15.374	-15.374	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.051	-0.023	21.268	0.817	0.817	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.018	0.004	22.561	0.613	0.613	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.788	0.872	20.402	14.838	14.838	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.844	-0.925	23.827	-12.084	-12.084	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.011	-0.003	26.800	0.553	0.553	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.006	-0.005	25.683	0.439	0.439	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.034	-0.025	25.251	0.444	0.444	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.024	-0.005	29.107	0.358	0.358	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.810	-0.888	31.968	-8.719	-8.719	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.004	-0.009	31.195	0.296	0.296	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.883	0.951	32.247	9.876	9.876	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.047	-0.030	35.068	0.414	0.414	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.015	0.014	37.637	0.278	0.278	0.000	0.000	0.000	0.000
31	A	34	HIS	0	0.027	0.029	37.959	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.017	0.008	34.150	0.147	0.147	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.067	-0.043	36.927	0.006	0.006	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.718	-0.850	31.943	-9.849	-9.849	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.084	-0.058	33.040	0.306	0.306	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.022	-0.003	29.538	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.060	-0.028	31.058	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.826	0.892	26.460	10.521	10.521	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.020	0.040	27.972	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.051	-0.017	20.606	-0.272	-0.272	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.043	0.022	20.696	0.287	0.287	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.068	-0.028	18.832	-0.796	-0.796	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.040	0.021	15.560	0.472	0.472	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.051	-0.036	17.360	-0.602	-0.602	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.018	-0.021	14.215	0.213	0.213	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.869	0.938	15.778	12.880	12.880	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.042	-0.041	17.948	0.410	0.410	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.880	0.973	14.566	16.795	16.795	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.023	0.016	11.495	-0.607	-0.607	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.055	0.002	7.424	-0.321	-0.321	0.000	0.000	0.000	0.000
51	A	54	SER	0	0.041	0.019	7.295	-3.187	-3.187	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.786	-0.879	8.325	-23.375	-23.375	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.034	-0.019	9.010	0.757	0.757	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.021	0.037	6.583	0.073	0.073	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.012	-0.007	9.198	1.504	1.504	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.075	-0.069	6.863	0.840	0.840	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.780	-0.863	5.514	-50.783	-50.783	0.000	0.000	0.000	0.000
59	A	62	HIS	1	0.777	0.887	8.637	22.570	22.570	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.021	0.011	11.778	1.917	1.917	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.043	-0.013	12.920	1.364	1.364	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.830	0.891	10.778	24.734	24.734	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.821	-0.883	13.912	-15.016	-15.016	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.054	0.029	11.404	0.259	0.259	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.011	-0.003	15.727	0.545	0.545	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.729	-0.849	14.831	-19.442	-19.442	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.022	-0.005	18.525	0.436	0.436	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.042	0.013	20.124	0.774	0.774	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.004	-0.001	19.402	-0.666	-0.666	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.004	-0.020	17.933	0.013	0.013	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.820	-0.893	15.601	-18.366	-18.366	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.006	0.007	14.618	-1.170	-1.170	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.014	-0.002	14.245	-1.080	-1.080	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.821	-0.888	13.440	-20.205	-20.205	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.804	0.906	10.239	18.759	18.759	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.027	-0.020	9.370	-2.483	-2.483	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.803	0.888	10.553	19.682	19.682	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.050	-0.013	6.969	-1.653	-1.653	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.855	-0.930	7.359	-23.662	-23.662	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.834	-0.878	10.345	-25.044	-25.044	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.038	-0.015	8.289	1.236	1.236	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.827	0.915	12.251	17.445	17.445	0.000	0.000	0.000	0.000
85	A	88	TRP	0	0.034	0.010	10.243	1.049	1.049	0.000	0.000	0.000	0.000
86	A	89	HIS	1	0.788	0.859	16.356	15.513	15.513	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.010	-0.010	19.450	-0.342	-0.342	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.012	0.000	21.390	0.603	0.603	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.018	0.013	23.889	0.262	0.262	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.005	0.015	25.246	0.301	0.301	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.029	0.032	26.257	-0.231	-0.231	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.018	-0.005	28.104	0.120	0.120	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.047	0.002	29.327	-0.184	-0.184	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.022	0.000	30.249	-0.208	-0.208	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.994	0.999	24.104	12.153	12.153	0.000	0.000	0.000	0.000
96	A	99	CYS	0	-0.004	0.011	25.389	-0.403	-0.403	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.962	0.987	26.185	10.752	10.752	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.887	-0.943	22.403	-12.679	-12.679	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.004	0.000	20.363	-0.520	-0.520	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.035	0.012	21.158	-0.497	-0.497	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.840	0.928	20.841	12.988	12.988	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.032	0.029	15.513	-0.353	-0.353	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.074	0.048	15.606	0.616	0.616	0.000	0.000	0.000	0.000
104	A	107	ASN	0	0.008	0.006	11.955	1.834	1.834	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.051	-0.022	16.394	-0.332	-0.332	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.012	0.012	18.516	0.712	0.712	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.052	-0.038	20.176	0.774	0.774	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.014	0.000	21.910	-0.523	-0.523	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.727	-0.784	24.017	-11.997	-11.997	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.010	-0.012	26.876	0.238	0.238	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.024	-0.014	28.735	0.146	0.146	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.728	-0.839	31.297	-9.192	-9.192	0.000	0.000	0.000	0.000
113	A	116	SER	0	0.073	0.027	34.445	0.222	0.222	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.064	0.041	35.422	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.933	0.963	35.869	8.062	8.062	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.755	0.854	31.373	9.408	9.408	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.079	0.050	31.818	-0.286	-0.286	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.892	0.945	32.658	7.833	7.833	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.793	0.893	31.158	9.123	9.123	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.005	0.008	25.502	-0.231	-0.231	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.035	0.018	28.765	-0.508	-0.508	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.753	-0.854	30.771	-9.305	-9.305	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.063	-0.062	27.774	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.824	0.909	20.598	13.488	13.488	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.031	0.017	26.886	-0.235	-0.235	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.751	0.875	28.551	10.051	10.051	0.000	0.000	0.000	0.000
127	A	130	PHE	0	-0.045	-0.038	23.962	0.067	0.067	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.000	-0.002	19.824	-0.362	-0.362	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.014	0.005	24.107	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.871	-0.935	24.300	-11.501	-11.501	0.000	0.000	0.000	0.000
131	A	134	CYS	0	-0.082	-0.019	20.876	-0.567	-0.567	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.004	-0.014	22.338	0.919	0.919	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.001	-0.001	23.831	-0.304	-0.304	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.030	0.005	22.983	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.011	0.012	24.044	0.628	0.628	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.045	-0.012	25.619	-0.338	-0.338	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.040	-0.027	27.287	0.461	0.461	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.033	0.009	29.789	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.047	-0.017	31.070	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.020	0.005	33.016	0.179	0.179	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.029	-0.001	35.853	-0.318	-0.318	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.011	-0.007	37.232	0.087	0.087	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.039	0.007	38.618	0.097	0.097	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.002	-0.015	40.322	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.882	-0.947	41.373	-7.411	-7.411	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.927	-0.961	42.044	-7.275	-7.275	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.008	-0.017	36.302	-0.327	-0.327	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.892	0.944	31.816	9.538	9.538	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.064	-0.038	32.724	-0.252	-0.252	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.023	-0.018	34.768	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.006	0.001	35.492	0.175	0.175	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.070	0.025	38.599	-0.159	-0.159	0.000	0.000	0.000	0.000
153	A	156	ASN	0	0.020	0.017	41.903	0.174	0.174	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.817	-0.917	43.320	-6.816	-6.816	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.010	0.018	44.612	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.875	-0.945	40.410	-7.813	-7.813	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.032	-0.020	39.404	-0.207	-0.207	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.006	-0.025	40.385	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.894	-0.949	42.112	-6.992	-6.992	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.095	-0.047	36.048	-0.165	-0.165	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.019	-0.014	36.796	-0.227	-0.227	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.905	-0.946	38.998	-7.290	-7.290	0.000	0.000	0.000	0.000
163	A	166	PHE	0	0.029	0.004	34.483	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.027	-0.050	31.283	-0.205	-0.205	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.043	-0.005	35.993	-0.208	-0.208	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.007	0.000	38.767	0.169	0.169	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.882	-0.952	38.171	-7.890	-7.890	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.922	-0.951	37.359	-8.185	-8.185	0.000	0.000	0.000	0.000
169	A	172	CYS	0	-0.083	-0.017	33.211	-0.356	-0.356	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.958	0.989	33.107	8.712	8.712	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.003	-0.005	28.342	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.058	-0.040	27.406	-0.546	-0.546	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.993	0.995	27.741	11.171	11.171	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.037	0.038	29.462	-0.346	-0.346	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.042	-0.021	28.212	-0.160	-0.160	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.075	0.015	30.486	0.179	0.179	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.017	0.030	32.101	0.051	0.051	0.000	0.000	0.000	0.000
178	A	181	MET	0	-0.080	-0.032	27.562	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	182	THR	0	0.047	-0.001	31.503	0.190	0.190	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.022	-0.026	29.660	-0.430	-0.430	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.017	0.023	32.135	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	185	SER	-1	-0.698	-0.838	35.214	-7.810	-7.810	0.000	0.000	0.000	0.000
183	A	186	TRP	0	0.001	0.014	34.998	0.129	0.129	0.000	0.000	0.000	0.000
184	A	187	ASN	0	-0.091	-0.032	37.070	0.233	0.233	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.023	-0.017	40.249	0.184	0.184	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.039	-0.009	38.823	0.065	0.065	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.025	0.005	39.343	0.058	0.058	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.855	-0.951	34.749	-8.941	-8.941	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.850	-0.941	34.503	-8.873	-8.873	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.043	-0.009	36.568	0.215	0.215	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.796	0.894	38.355	8.072	8.072	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.823	-0.912	41.559	-7.339	-7.339	0.000	0.000	0.000	0.000
193	A	196	ASN	0	0.029	0.022	36.448	0.262	0.262	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.894	0.913	40.462	7.459	7.459	0.000	0.000	0.000	0.000
195	A	198	ASP	0	-0.075	-0.039	36.881	0.008	0.008	0.000	0.000	0.000	0.000
196	A	199	PHE	0	0.006	-0.001	33.452	-0.119	-0.119	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.073	0.040	37.754	0.007	0.007	0.000	0.000	0.000	0.000
198	A	201	THR	0	-0.020	-0.016	40.421	0.139	0.139	0.000	0.000	0.000	0.000
199	A	202	LEU	0	0.004	-0.010	33.739	0.006	0.006	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.039	-0.009	38.283	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.865	-0.941	40.057	-7.130	-7.130	0.000	0.000	0.000	0.000
202	A	205	TRP	0	0.047	0.008	39.673	0.077	0.077	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.807	0.885	36.622	8.483	8.483	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.910	0.960	39.696	7.716	7.716	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.845	0.924	43.148	7.080	7.080	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.017	0.002	38.956	0.092	0.092	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.737	-0.848	39.195	-8.085	-8.085	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.032	-0.016	42.032	0.080	0.080	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.883	0.970	45.133	6.793	6.793	0.000	0.000	0.000	0.000
210	A	213	PHE	0	-0.025	-0.031	41.917	0.090	0.090	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.014	0.027	42.834	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	215	THR	0	-0.052	-0.036	37.867	-0.120	-0.120	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.019	-0.036	37.361	0.167	0.167	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.058	-0.007	34.568	-0.282	-0.282	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.913	0.958	26.481	11.455	11.455	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.014	0.017	32.325	0.058	0.058	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.042	-0.036	26.916	-0.333	-0.333	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.014	0.009	29.528	0.181	0.181	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.098	0.053	30.191	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.030	-0.019	27.074	-0.665	-0.665	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.009	-0.055	25.641	0.061	0.061	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.020	0.021	27.594	0.095	0.095	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.792	-0.904	30.948	-9.526	-9.526	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.025	-0.018	28.484	0.193	0.193	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.921	0.969	30.507	10.031	10.031	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.795	-0.895	33.010	-8.040	-8.040	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.011	0.015	31.742	0.151	0.151	0.000	0.000	0.000	0.000
228	A	231	ILE	0	-0.035	-0.020	29.293	0.044	0.044	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.806	0.889	33.345	8.843	8.843	0.000	0.000	0.000	0.000
230	A	233	GLN	0	-0.067	-0.040	36.679	0.274	0.274	0.000	0.000	0.000	0.000
231	A	234	GLY	0	-0.007	0.003	35.679	0.073	0.073	0.000	0.000	0.000	0.000
232	A	235	THR	0	-0.075	-0.040	30.144	-0.053	-0.053	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.008	-0.012	30.036	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	237	GLU	0	-0.113	-0.108	24.227	-0.464	-0.464	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.025	0.032	25.056	0.320	0.320	0.000	0.000	0.000	0.000
236	A	239	ARG	1	0.783	0.869	23.281	10.732	10.732	0.000	0.000	0.000	0.000
237	A	240	ILE	0	0.029	0.013	22.651	0.323	0.323	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.024	0.018	20.301	-0.755	-0.755	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.028	-0.015	20.796	-0.670	-0.670	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.827	-0.891	22.788	-12.347	-12.347	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.044	-0.006	17.459	-0.193	-0.193	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.020	-0.028	13.778	-0.498	-0.498	0.000	0.000	0.000	0.000
243	A	246	GLY	-1	-0.762	-0.842	18.685	-15.752	-15.752	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)