FMO DATABASE

FMODB ID: 3ZY1L

Calculation Name: 7BA4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7BA4

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	377
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6095393.235619
FMO2-HF: Nuclear repulsion	5952128.750908
FMO2-HF: Total energy	-143264.484712
FMO2-MP2: Total energy	-143685.166475

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
5.994	7.992	0.016	-0.923	-1.09	0.001

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.033

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	11	PRO	0	0.012	-0.004	3.469	1.789	3.787	0.016	-0.923	-1.090	0.001
4	A	12	ALA	0	0.032	0.025	6.088	0.734	0.734	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.024	0.006	7.222	0.063	0.063	0.000	0.000	0.000	0.000
6	A	14	ALA	0	0.040	0.023	10.704	0.452	0.452	0.000	0.000	0.000	0.000
7	A	15	PHE	0	0.032	0.012	14.198	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.043	0.006	16.518	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.018	0.005	13.809	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	18	ARG	1	0.869	0.911	10.797	-0.772	-0.772	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.014	0.003	14.976	0.016	0.016	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.030	-0.017	17.874	0.002	0.002	0.000	0.000	0.000	0.000
13	A	21	HIS	0	0.010	-0.013	14.246	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.033	0.033	13.348	-0.125	-0.125	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.017	0.012	13.022	0.095	0.095	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.074	-0.052	14.467	0.021	0.021	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.019	0.000	14.773	-0.225	-0.225	0.000	0.000	0.000	0.000
18	A	26	PRO	0	-0.017	-0.005	16.803	0.132	0.132	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.794	-0.876	19.761	-0.543	-0.543	0.000	0.000	0.000	0.000
20	A	28	PRO	0	-0.034	-0.024	19.630	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.044	-0.007	22.025	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.072	-0.067	25.429	0.004	0.004	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.013	0.018	22.689	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.037	-0.013	23.506	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	33	ILE	0	0.025	-0.001	20.513	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.030	-0.005	21.348	0.007	0.007	0.000	0.000	0.000	0.000
27	A	35	PRO	0	0.028	0.007	21.554	0.005	0.005	0.000	0.000	0.000	0.000
28	A	36	PRO	0	0.047	0.028	24.093	0.043	0.043	0.000	0.000	0.000	0.000
29	A	37	ILE	0	0.007	0.015	27.323	0.032	0.032	0.000	0.000	0.000	0.000
30	A	38	TYR	0	0.020	0.007	26.104	0.013	0.013	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.022	-0.013	30.408	0.038	0.038	0.000	0.000	0.000	0.000
32	A	40	ASN	0	-0.036	-0.036	32.021	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	41	SER	0	-0.034	-0.015	33.591	0.013	0.013	0.000	0.000	0.000	0.000
34	A	42	THR	0	-0.010	0.002	35.300	0.023	0.023	0.000	0.000	0.000	0.000
35	A	43	TYR	0	-0.016	-0.021	29.555	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.021	-0.003	33.391	0.014	0.014	0.000	0.000	0.000	0.000
37	A	45	GLN	-1	-0.914	-0.942	32.241	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.932	0.956	32.093	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	59	SER	0	0.034	0.031	28.701	0.000	0.000	0.000	0.000	0.000	0.000
40	A	60	HIS	0	0.023	0.019	25.600	0.024	0.024	0.000	0.000	0.000	0.000
41	A	61	ASN	0	0.043	0.005	25.963	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	62	PRO	0	0.026	0.023	23.442	0.030	0.030	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.008	-0.006	23.060	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.835	0.906	24.488	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	65	TRP	0	0.021	0.007	20.957	0.024	0.024	0.000	0.000	0.000	0.000
46	A	66	ALA	0	-0.029	-0.003	19.718	0.038	0.038	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.009	0.019	20.079	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	68	GLU	-1	-0.758	-0.871	21.072	0.343	0.343	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.874	0.921	15.378	0.242	0.242	0.000	0.000	0.000	0.000
50	A	70	CYS	0	-0.054	0.002	16.076	0.072	0.072	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.030	-0.012	17.256	0.094	0.094	0.000	0.000	0.000	0.000
52	A	72	ALA	0	0.001	0.007	16.583	0.082	0.082	0.000	0.000	0.000	0.000
53	A	73	ASP	-1	-0.828	-0.889	11.613	0.926	0.926	0.000	0.000	0.000	0.000
54	A	74	LEU	0	-0.034	-0.024	14.422	0.115	0.115	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.721	-0.888	16.970	0.727	0.727	0.000	0.000	0.000	0.000
56	A	76	GLY	0	-0.004	0.011	14.141	0.059	0.059	0.000	0.000	0.000	0.000
57	A	77	GLY	0	-0.008	-0.009	14.846	0.217	0.217	0.000	0.000	0.000	0.000
58	A	78	THR	0	-0.108	-0.071	12.942	0.129	0.129	0.000	0.000	0.000	0.000
59	A	79	GLN	0	0.000	0.005	14.977	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	80	ALA	0	-0.004	0.004	18.246	0.017	0.017	0.000	0.000	0.000	0.000
61	A	81	PHE	0	-0.026	-0.002	21.359	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.006	-0.006	24.934	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	83	PHE	0	0.001	-0.026	27.324	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	84	ALA	0	0.036	0.014	31.152	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	85	SER	0	0.028	0.007	33.920	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	86	GLY	0	0.063	0.029	32.195	0.024	0.024	0.000	0.000	0.000	0.000
67	A	87	LEU	0	0.005	0.012	33.253	0.026	0.026	0.000	0.000	0.000	0.000
68	A	88	ALA	0	0.007	0.024	34.505	0.012	0.012	0.000	0.000	0.000	0.000
69	A	89	ALA	0	0.019	0.022	29.496	0.017	0.017	0.000	0.000	0.000	0.000
70	A	90	ILE	0	-0.006	-0.001	31.319	0.031	0.031	0.000	0.000	0.000	0.000
71	A	91	SER	0	-0.041	-0.041	33.094	0.011	0.011	0.000	0.000	0.000	0.000
72	A	92	SER	0	0.011	-0.003	31.280	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	93	VAL	0	0.012	0.005	28.256	0.026	0.026	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.014	-0.020	30.936	0.018	0.018	0.000	0.000	0.000	0.000
75	A	95	GLU	-1	-0.913	-0.933	33.873	0.305	0.305	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.025	-0.005	27.859	0.009	0.009	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.054	-0.021	31.974	0.026	0.026	0.000	0.000	0.000	0.000
78	A	98	ASP	-1	-0.839	-0.905	35.027	0.433	0.433	0.000	0.000	0.000	0.000
79	A	99	ALA	0	-0.040	-0.033	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	100	GLY	0	-0.033	-0.007	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.006	-0.002	37.809	0.011	0.011	0.000	0.000	0.000	0.000
82	A	102	HIS	0	-0.039	-0.008	39.624	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	103	ILE	0	-0.024	-0.014	35.641	0.031	0.031	0.000	0.000	0.000	0.000
84	A	104	VAL	0	0.014	0.027	36.560	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	105	SER	0	-0.008	-0.025	35.913	0.034	0.034	0.000	0.000	0.000	0.000
86	A	106	GLY	0	0.044	0.042	36.294	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	107	ASN	0	0.010	-0.011	37.854	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	108	ASP	-1	-0.808	-0.887	38.395	0.316	0.316	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.052	0.003	37.163	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	110	TYR	0	0.053	0.006	37.301	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	111	GLY	0	0.015	0.004	39.156	0.005	0.005	0.000	0.000	0.000	0.000
92	A	112	GLY	0	-0.007	-0.003	40.472	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	113	THR	0	0.046	0.011	35.910	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	114	PHE	0	0.029	0.027	38.652	0.004	0.004	0.000	0.000	0.000	0.000
95	A	115	ARG	1	0.888	0.930	41.667	-0.174	-0.174	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.026	-0.012	37.204	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.030	0.012	35.782	0.002	0.002	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.746	-0.884	41.593	0.257	0.257	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.786	0.891	45.183	-0.181	-0.181	0.000	0.000	0.000	0.000
100	A	120	VAL	0	-0.071	-0.025	42.869	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	121	ARG	1	0.849	0.911	36.842	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.886	0.947	42.593	-0.227	-0.227	0.000	0.000	0.000	0.000
103	A	123	ARG	1	0.893	0.952	44.974	-0.198	-0.198	0.000	0.000	0.000	0.000
104	A	124	SER	0	-0.040	-0.044	43.212	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	125	ALA	0	0.029	0.025	40.961	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	126	GLY	0	0.009	0.007	42.873	0.013	0.013	0.000	0.000	0.000	0.000
107	A	127	HIS	0	0.021	0.020	37.772	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	128	ARG	1	0.825	0.898	41.983	-0.303	-0.303	0.000	0.000	0.000	0.000
109	A	129	PHE	0	0.045	0.023	38.282	0.018	0.018	0.000	0.000	0.000	0.000
110	A	130	SER	0	-0.004	-0.001	41.078	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	131	PHE	0	-0.034	-0.029	40.509	0.014	0.014	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.019	0.012	38.629	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.821	-0.892	40.539	0.321	0.321	0.000	0.000	0.000	0.000
114	A	134	PRO	0	-0.023	-0.020	35.910	0.018	0.018	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.122	-0.081	36.206	0.024	0.024	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.834	-0.909	38.274	0.372	0.372	0.000	0.000	0.000	0.000
117	A	137	LEU	0	0.031	-0.006	33.532	0.011	0.011	0.000	0.000	0.000	0.000
118	A	138	GLN	0	-0.012	0.010	37.238	0.021	0.021	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.011	-0.012	40.107	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PHE	0	-0.017	-0.018	34.705	0.004	0.004	0.000	0.000	0.000	0.000
121	A	141	GLU	-1	-0.841	-0.917	36.090	0.559	0.559	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.041	-0.019	37.686	0.004	0.004	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.002	0.008	39.742	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	144	LEU	0	-0.049	-0.014	33.960	0.003	0.003	0.000	0.000	0.000	0.000
125	A	145	THR	0	0.003	-0.003	37.979	0.014	0.014	0.000	0.000	0.000	0.000
126	A	146	PRO	0	0.042	0.008	38.277	0.018	0.018	0.000	0.000	0.000	0.000
127	A	147	GLU	-1	-0.859	-0.912	38.389	0.449	0.449	0.000	0.000	0.000	0.000
128	A	148	THR	0	-0.053	-0.023	35.509	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	149	ARG	1	0.815	0.903	34.263	-0.468	-0.468	0.000	0.000	0.000	0.000
130	A	150	MET	0	-0.049	-0.013	30.736	0.024	0.024	0.000	0.000	0.000	0.000
131	A	151	VAL	0	0.029	0.011	31.588	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	152	TRP	0	0.014	-0.003	31.432	0.035	0.035	0.000	0.000	0.000	0.000
133	A	153	VAL	0	0.011	0.003	29.894	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.823	-0.907	31.715	0.328	0.328	0.000	0.000	0.000	0.000
135	A	155	THR	0	-0.014	0.012	29.602	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	156	PRO	0	-0.004	-0.016	30.342	0.025	0.025	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.033	-0.018	33.712	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	158	ASN	0	0.021	0.023	36.586	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	159	PRO	0	0.007	0.002	39.235	0.004	0.004	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.001	-0.003	40.984	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	161	LEU	0	-0.026	-0.002	36.241	0.004	0.004	0.000	0.000	0.000	0.000
142	A	162	ARG	1	0.931	0.989	36.807	-0.245	-0.245	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.007	-0.014	32.341	0.010	0.010	0.000	0.000	0.000	0.000
144	A	164	THR	0	0.068	0.028	31.837	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	165	ASP	-1	-0.860	-0.920	29.155	0.675	0.675	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.008	-0.010	25.607	0.020	0.020	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.981	0.996	20.091	-1.074	-1.074	0.000	0.000	0.000	0.000
148	A	168	ALA	0	-0.009	0.000	26.279	0.031	0.031	0.000	0.000	0.000	0.000
149	A	169	ILE	0	0.038	0.018	29.761	0.008	0.008	0.000	0.000	0.000	0.000
150	A	170	ALA	0	0.033	0.035	24.588	0.004	0.004	0.000	0.000	0.000	0.000
151	A	171	GLN	0	-0.053	-0.040	25.535	0.064	0.064	0.000	0.000	0.000	0.000
152	A	172	LEU	0	-0.012	0.005	27.389	0.002	0.002	0.000	0.000	0.000	0.000
153	A	173	CYS	0	-0.037	-0.021	28.484	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.963	0.981	20.960	-1.367	-1.367	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.052	-0.020	27.291	0.016	0.016	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.782	0.876	29.718	-0.622	-0.622	0.000	0.000	0.000	0.000
157	A	177	GLY	0	-0.008	0.012	28.887	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	178	ILE	0	-0.055	-0.016	29.967	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	179	ILE	0	0.004	0.006	27.275	0.048	0.048	0.000	0.000	0.000	0.000
160	A	180	SER	0	0.000	-0.025	26.018	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.008	-0.026	26.671	0.048	0.048	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.033	0.012	26.499	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	183	ASP	-1	-0.854	-0.901	27.740	0.388	0.388	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.007	-0.029	23.908	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	185	THR	0	-0.048	-0.055	27.876	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	186	PHE	0	-0.015	-0.024	29.889	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	187	ALA	0	0.006	0.028	27.372	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	188	SER	0	0.000	-0.013	25.128	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	189	PRO	0	0.065	0.020	19.889	0.006	0.006	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.008	0.010	20.447	0.063	0.063	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.059	-0.002	21.948	0.018	0.018	0.000	0.000	0.000	0.000
172	A	192	GLN	0	0.003	-0.016	22.605	0.041	0.041	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.811	0.903	16.785	-1.040	-1.040	0.000	0.000	0.000	0.000
174	A	194	PRO	0	0.022	0.005	20.526	0.113	0.113	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.004	0.027	18.437	0.029	0.029	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.825	-0.891	15.401	1.577	1.577	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.130	-0.065	17.962	0.028	0.028	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.008	0.001	20.383	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	199	PHE	0	-0.025	-0.024	21.511	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.862	-0.896	21.467	1.170	1.170	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.024	-0.029	22.421	0.038	0.038	0.000	0.000	0.000	0.000
182	A	202	VAL	0	-0.009	0.005	22.705	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	203	VAL	0	-0.027	-0.018	24.878	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	204	HIS	0	-0.007	-0.017	23.953	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	205	SER	0	-0.008	-0.015	28.677	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.004	-0.019	27.035	0.001	0.001	0.000	0.000	0.000	0.000
187	A	207	THR	0	0.014	0.006	29.619	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	208	LYS	1	0.922	0.995	31.766	-0.197	-0.197	0.000	0.000	0.000	0.000
189	A	209	TYR	0	0.088	0.047	28.612	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	210	LEU	0	-0.009	0.005	23.840	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	211	ASN	0	-0.008	-0.019	26.922	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	212	GLY	0	0.013	0.009	29.304	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	213	HIS	0	-0.095	-0.053	29.809	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	214	SER	0	-0.065	-0.068	34.055	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	ASP	-1	-0.844	-0.910	34.420	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	216	VAL	0	-0.052	-0.011	31.958	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	217	ILE	0	-0.039	-0.027	34.570	0.020	0.020	0.000	0.000	0.000	0.000
198	A	218	GLY	0	0.053	0.017	31.849	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	219	GLY	0	-0.064	-0.037	30.259	0.010	0.010	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.050	-0.017	23.115	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	221	ALA	0	0.043	0.033	25.731	0.009	0.009	0.000	0.000	0.000	0.000
202	A	222	ILE	0	-0.047	-0.029	19.318	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.064	0.035	19.767	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	224	GLY	0	0.094	0.044	16.965	0.083	0.083	0.000	0.000	0.000	0.000
205	A	225	ASP	-1	-0.937	-0.957	14.013	2.733	2.733	0.000	0.000	0.000	0.000
206	A	226	ASN	0	0.018	0.000	16.078	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.018	0.011	18.652	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	228	ASP	-1	-0.734	-0.849	20.569	0.716	0.716	0.000	0.000	0.000	0.000
209	A	229	LEU	0	0.022	-0.003	22.833	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	230	ARG	1	0.856	0.928	15.194	-1.576	-1.576	0.000	0.000	0.000	0.000
211	A	231	GLU	-1	-0.946	-0.965	22.540	0.760	0.760	0.000	0.000	0.000	0.000
212	A	232	ARG	1	0.832	0.899	24.989	-0.773	-0.773	0.000	0.000	0.000	0.000
213	A	233	LEU	0	0.027	0.009	24.548	-0.070	-0.070	0.000	0.000	0.000	0.000
214	A	234	GLY	0	0.011	0.008	25.665	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	235	PHE	0	-0.017	-0.006	26.488	-0.071	-0.071	0.000	0.000	0.000	0.000
216	A	236	LEU	0	0.022	0.019	29.776	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	237	GLN	0	-0.067	-0.044	26.451	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	238	ASN	0	-0.043	-0.031	27.482	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	239	SER	0	-0.042	-0.020	31.684	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	240	VAL	0	-0.002	0.001	34.439	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	241	GLY	0	-0.029	-0.009	34.273	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	242	ALA	0	0.005	0.010	34.704	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	243	ILE	0	-0.020	-0.016	29.891	0.011	0.011	0.000	0.000	0.000	0.000
224	A	244	SER	0	-0.022	-0.005	29.311	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	245	GLY	0	0.053	0.030	31.119	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	246	PRO	0	0.006	-0.004	29.789	0.004	0.004	0.000	0.000	0.000	0.000
227	A	247	PHE	0	0.046	0.004	30.026	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	248	ASP	-1	-0.815	-0.904	31.582	0.016	0.016	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.007	0.005	26.754	0.007	0.007	0.000	0.000	0.000	0.000
230	A	250	PHE	0	0.013	-0.003	26.945	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.006	0.002	27.715	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	252	THR	0	0.017	0.000	26.223	0.003	0.003	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.030	-0.018	20.995	0.001	0.001	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.938	0.973	24.149	0.163	0.163	0.000	0.000	0.000	0.000
235	A	255	GLY	0	0.046	0.023	26.638	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	256	VAL	0	-0.009	-0.001	21.433	0.002	0.002	0.000	0.000	0.000	0.000
237	A	257	LYS	1	0.853	0.951	20.968	0.332	0.332	0.000	0.000	0.000	0.000
238	A	258	THR	0	0.004	0.002	23.219	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	259	LEU	0	0.006	0.015	21.823	0.019	0.019	0.000	0.000	0.000	0.000
240	A	260	ALA	0	-0.010	-0.018	21.123	0.034	0.034	0.000	0.000	0.000	0.000
241	A	261	LEU	0	0.020	0.010	23.262	0.019	0.019	0.000	0.000	0.000	0.000
242	A	262	ARG	1	0.836	0.911	26.310	0.011	0.011	0.000	0.000	0.000	0.000
243	A	263	MET	0	0.002	0.004	25.396	0.011	0.011	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.957	-0.964	25.403	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	265	ARG	1	0.940	0.988	27.643	0.095	0.095	0.000	0.000	0.000	0.000
246	A	266	HIS	0	-0.010	-0.028	29.832	0.006	0.006	0.000	0.000	0.000	0.000
247	A	267	CYS	0	-0.075	-0.021	28.781	0.028	0.028	0.000	0.000	0.000	0.000
248	A	268	SER	0	0.010	-0.007	31.409	0.000	0.000	0.000	0.000	0.000	0.000
249	A	269	ASN	0	-0.039	-0.029	33.098	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	270	ALA	0	0.019	0.011	34.807	0.002	0.002	0.000	0.000	0.000	0.000
251	A	271	LEU	0	0.000	0.007	33.254	0.008	0.008	0.000	0.000	0.000	0.000
252	A	272	ALA	0	0.009	0.005	36.246	0.002	0.002	0.000	0.000	0.000	0.000
253	A	273	LEU	0	0.003	-0.001	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	274	ALA	0	0.008	0.007	38.997	0.001	0.001	0.000	0.000	0.000	0.000
255	A	275	GLN	0	-0.011	-0.023	37.363	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	276	TRP	0	-0.022	-0.003	41.770	0.000	0.000	0.000	0.000	0.000	0.000
257	A	277	LEU	0	0.021	0.004	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	278	GLU	-1	-0.860	-0.904	43.848	0.145	0.145	0.000	0.000	0.000	0.000
259	A	279	ARG	1	0.899	0.951	43.422	-0.075	-0.075	0.000	0.000	0.000	0.000
260	A	280	GLN	0	-0.040	-0.010	48.154	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	281	PRO	0	0.027	0.017	50.950	0.006	0.006	0.000	0.000	0.000	0.000
262	A	282	GLN	0	0.036	0.004	52.971	0.005	0.005	0.000	0.000	0.000	0.000
263	A	283	VAL	0	-0.018	0.002	47.713	0.004	0.004	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.066	-0.031	51.167	0.000	0.000	0.000	0.000	0.000	0.000
265	A	285	ARG	1	0.912	0.957	44.606	-0.179	-0.179	0.000	0.000	0.000	0.000
266	A	286	VAL	0	0.029	0.020	41.860	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	287	TYR	0	-0.073	-0.050	41.163	0.016	0.016	0.000	0.000	0.000	0.000
268	A	288	TYR	0	0.050	-0.008	33.647	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	289	PRO	0	0.011	0.009	33.268	0.001	0.001	0.000	0.000	0.000	0.000
270	A	290	GLY	0	-0.001	-0.003	34.386	0.015	0.015	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.036	-0.008	35.151	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	292	ALA	0	-0.008	-0.016	38.797	0.016	0.016	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.036	-0.037	40.215	0.011	0.011	0.000	0.000	0.000	0.000
274	A	294	HIS	0	-0.038	-0.022	37.386	0.003	0.003	0.000	0.000	0.000	0.000
275	A	295	PRO	0	-0.009	-0.022	39.620	0.010	0.010	0.000	0.000	0.000	0.000
276	A	296	GLN	0	0.029	0.011	35.841	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	297	HIS	0	0.005	-0.003	34.714	0.024	0.024	0.000	0.000	0.000	0.000
278	A	298	GLU	-1	-0.835	-0.912	33.926	0.393	0.393	0.000	0.000	0.000	0.000
279	A	299	LEU	0	-0.012	-0.001	30.018	0.020	0.020	0.000	0.000	0.000	0.000
280	A	300	ALA	0	0.040	0.012	30.228	0.033	0.033	0.000	0.000	0.000	0.000
281	A	301	LYS	1	0.849	0.924	29.415	-0.314	-0.314	0.000	0.000	0.000	0.000
282	A	302	ARG	1	0.828	0.913	27.388	-0.482	-0.482	0.000	0.000	0.000	0.000
283	A	303	GLN	0	-0.018	0.000	25.751	0.099	0.099	0.000	0.000	0.000	0.000
284	A	304	MET	0	-0.045	-0.010	25.340	0.024	0.024	0.000	0.000	0.000	0.000
285	A	305	ARG	1	0.818	0.931	20.844	-0.348	-0.348	0.000	0.000	0.000	0.000
286	A	306	GLY	0	0.022	0.001	24.867	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	307	PHE	0	0.006	-0.020	28.019	0.028	0.028	0.000	0.000	0.000	0.000
288	A	308	GLY	0	0.081	0.032	30.277	0.008	0.008	0.000	0.000	0.000	0.000
289	A	309	GLY	0	0.050	0.027	31.361	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	310	MET	0	-0.097	-0.001	33.847	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	311	ILE	0	0.010	0.000	36.463	0.010	0.010	0.000	0.000	0.000	0.000
292	A	312	SER	0	-0.015	-0.016	39.564	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	313	LEU	0	-0.009	-0.004	42.712	0.003	0.003	0.000	0.000	0.000	0.000
294	A	314	ASP	-1	-0.803	-0.877	46.011	0.144	0.144	0.000	0.000	0.000	0.000
295	A	315	LEU	0	0.026	0.007	49.618	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	316	ARG	1	0.863	0.940	52.443	-0.090	-0.090	0.000	0.000	0.000	0.000
297	A	317	CYS	0	-0.028	-0.008	55.852	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	318	ASP	-1	-0.805	-0.895	57.101	0.075	0.075	0.000	0.000	0.000	0.000
299	A	319	LEU	0	0.038	0.017	54.731	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	320	ALA	0	-0.026	-0.018	56.778	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	321	GLY	0	-0.007	-0.014	57.971	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	322	ALA	0	0.037	0.011	52.814	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	323	ARG	1	0.914	0.962	53.349	-0.079	-0.079	0.000	0.000	0.000	0.000
304	A	324	ARG	1	1.011	1.008	54.975	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	325	PHE	0	-0.009	0.003	48.463	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	326	LEU	0	0.000	-0.008	48.715	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	327	GLU	-1	-0.915	-0.962	51.690	0.040	0.040	0.000	0.000	0.000	0.000
308	A	328	ASN	0	-0.066	-0.037	53.825	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	329	VAL	0	-0.021	0.020	48.343	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	330	ARG	1	0.762	0.849	49.454	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	331	ILE	0	-0.030	0.004	43.450	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	332	PHE	0	-0.016	-0.019	41.310	0.003	0.003	0.000	0.000	0.000	0.000
313	A	333	SER	0	-0.003	0.004	44.043	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	334	LEU	0	-0.036	-0.022	44.868	0.009	0.009	0.000	0.000	0.000	0.000
315	A	335	ALA	0	-0.008	-0.009	43.259	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	336	GLU	-1	-0.916	-0.947	43.524	0.120	0.120	0.000	0.000	0.000	0.000
317	A	337	SER	0	-0.082	-0.031	38.137	0.024	0.024	0.000	0.000	0.000	0.000
318	A	338	LEU	0	-0.015	-0.031	34.457	0.002	0.002	0.000	0.000	0.000	0.000
319	A	339	GLY	0	0.017	-0.018	33.183	0.011	0.011	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.011	0.028	32.672	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	341	VAL	0	-0.016	-0.019	32.778	0.004	0.004	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.799	-0.869	34.963	0.009	0.009	0.000	0.000	0.000	0.000
323	A	343	SER	0	0.004	-0.025	38.447	0.021	0.021	0.000	0.000	0.000	0.000
324	A	344	LEU	0	-0.049	-0.002	39.163	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	345	ILE	0	-0.033	-0.021	41.888	0.010	0.010	0.000	0.000	0.000	0.000
326	A	346	GLU	-1	-0.847	-0.937	44.032	0.133	0.133	0.000	0.000	0.000	0.000
327	A	347	HIS	1	0.877	0.940	46.265	-0.113	-0.113	0.000	0.000	0.000	0.000
328	A	348	PRO	0	-0.018	-0.007	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	349	ALA	0	0.014	0.011	46.856	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	350	ILE	0	-0.001	0.005	48.356	0.009	0.009	0.000	0.000	0.000	0.000
331	A	351	MET	0	-0.032	-0.027	44.305	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	352	THR	0	0.037	0.020	50.049	0.006	0.006	0.000	0.000	0.000	0.000
333	A	353	HIS	0	-0.025	0.004	52.419	0.002	0.002	0.000	0.000	0.000	0.000
334	A	354	ALA	0	0.047	0.009	51.405	0.003	0.003	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.037	-0.017	52.934	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	356	ILE	0	-0.015	-0.008	50.030	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	357	PRO	0	0.070	0.022	52.735	0.006	0.006	0.000	0.000	0.000	0.000
338	A	358	ALA	0	0.007	0.022	49.164	0.002	0.002	0.000	0.000	0.000	0.000
339	A	359	GLU	-1	-0.794	-0.874	47.649	0.186	0.186	0.000	0.000	0.000	0.000
340	A	360	THR	0	-0.076	-0.045	49.175	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	361	ARG	1	0.815	0.908	41.772	-0.240	-0.240	0.000	0.000	0.000	0.000
342	A	362	ALA	0	0.032	0.008	48.935	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	363	ASP	-1	-0.810	-0.909	48.543	0.179	0.179	0.000	0.000	0.000	0.000
344	A	364	LEU	0	-0.034	0.004	42.257	0.006	0.006	0.000	0.000	0.000	0.000
345	A	365	GLY	0	-0.019	-0.019	46.708	0.007	0.007	0.000	0.000	0.000	0.000
346	A	366	ILE	0	-0.054	-0.041	45.708	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	367	GLY	0	0.059	0.039	48.948	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	368	ASP	-1	-0.858	-0.954	51.409	0.105	0.105	0.000	0.000	0.000	0.000
349	A	369	SER	0	-0.094	-0.053	53.162	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	370	LEU	0	0.003	0.016	45.593	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	371	ILE	0	-0.038	-0.019	45.941	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	372	ARG	1	0.845	0.918	40.079	-0.136	-0.136	0.000	0.000	0.000	0.000
353	A	373	LEU	0	0.019	0.004	41.205	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	374	SER	0	-0.018	-0.020	36.345	0.016	0.016	0.000	0.000	0.000	0.000
355	A	375	VAL	0	0.007	0.004	36.713	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	376	GLY	0	0.068	0.048	35.613	0.010	0.010	0.000	0.000	0.000	0.000
357	A	377	VAL	0	-0.086	-0.062	31.785	0.002	0.002	0.000	0.000	0.000	0.000
358	A	378	GLU	-1	-0.768	-0.871	34.941	-0.027	-0.027	0.000	0.000	0.000	0.000
359	A	379	ALA	0	0.012	0.016	37.749	0.004	0.004	0.000	0.000	0.000	0.000
360	A	380	LEU	0	0.002	0.006	38.074	0.013	0.013	0.000	0.000	0.000	0.000
361	A	381	GLU	-1	-0.877	-0.954	40.337	-0.047	-0.047	0.000	0.000	0.000	0.000
362	A	382	ASP	-1	-0.870	-0.936	43.520	-0.046	-0.046	0.000	0.000	0.000	0.000
363	A	383	LEU	0	-0.027	-0.012	39.448	0.009	0.009	0.000	0.000	0.000	0.000
364	A	384	GLN	0	-0.010	-0.011	43.244	0.008	0.008	0.000	0.000	0.000	0.000
365	A	385	ALA	0	0.009	0.009	45.371	0.006	0.006	0.000	0.000	0.000	0.000
366	A	386	ASP	-1	-0.738	-0.865	46.793	0.016	0.016	0.000	0.000	0.000	0.000
367	A	387	LEU	0	0.011	0.002	43.937	0.006	0.006	0.000	0.000	0.000	0.000
368	A	388	ALA	0	0.000	0.000	48.387	0.004	0.004	0.000	0.000	0.000	0.000
369	A	389	GLN	0	-0.068	-0.045	50.932	0.003	0.003	0.000	0.000	0.000	0.000
370	A	390	ALA	0	0.002	0.009	51.243	0.001	0.001	0.000	0.000	0.000	0.000
371	A	391	LEU	0	0.001	-0.012	49.354	0.004	0.004	0.000	0.000	0.000	0.000
372	A	392	ALA	0	-0.042	-0.019	53.474	0.003	0.003	0.000	0.000	0.000	0.000
373	A	393	LYS	1	0.825	0.922	56.026	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	394	ILE	0	-0.073	-0.022	53.723	0.002	0.002	0.000	0.000	0.000	0.000
375	A	395	HIS	0	-0.032	-0.018	58.158	0.000	0.000	0.000	0.000	0.000	0.000
376	A	396	HIS	0	-0.031	-0.012	56.900	0.006	0.006	0.000	0.000	0.000	0.000
377	A	397	HIS	-1	-0.931	-0.954	61.796	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)