FMO DATABASE

FMODB ID: 9R1J2

Calculation Name: 4XAU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

PDB ID: 4XAU

Chain ID: A

ChEMBL ID:

UniProt ID: Q0H2X1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6130360.427112
FMO2-HF: Nuclear repulsion	5985179.981262
FMO2-HF: Total energy	-145180.44585
FMO2-MP2: Total energy	-145603.837093

3D Structure

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2: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.
-142.44	-141.202	-0.019	-0.535	-0.683	-0.002

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.911

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	0	HIS	0	0.041	0.031	3.836	-2.325	-1.087	-0.019	-0.535	-0.683	-0.002
4	A	1	MET	0	-0.008	0.002	6.075	-5.725	-5.725	0.000	0.000	0.000	0.000
5	A	2	ILE	0	0.011	0.027	8.691	2.341	2.341	0.000	0.000	0.000	0.000
6	A	3	PRO	0	-0.029	-0.019	12.437	0.029	0.029	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.007	-0.014	14.504	0.855	0.855	0.000	0.000	0.000	0.000
8	A	5	PHE	0	0.034	0.003	17.721	1.019	1.019	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.903	0.959	16.458	17.215	17.215	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.001	0.008	20.301	0.592	0.592	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.007	0.020	22.847	-0.430	-0.430	0.000	0.000	0.000	0.000
12	A	9	VAL	0	-0.028	-0.030	25.379	0.406	0.406	0.000	0.000	0.000	0.000
13	A	10	SER	0	0.026	0.027	27.189	-0.292	-0.292	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.009	-0.005	29.087	0.046	0.046	0.000	0.000	0.000	0.000
15	A	12	THR	0	0.043	0.018	30.427	0.075	0.075	0.000	0.000	0.000	0.000
16	A	13	ALA	0	-0.008	-0.011	31.004	0.313	0.313	0.000	0.000	0.000	0.000
17	A	14	LEU	0	-0.016	-0.007	31.084	0.159	0.159	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.862	-0.933	33.450	-8.929	-8.929	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.861	0.925	36.602	8.337	8.337	0.000	0.000	0.000	0.000
20	A	17	VAL	0	-0.008	-0.001	34.337	0.214	0.214	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.010	-0.003	37.282	0.196	0.196	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.863	-0.934	38.898	-7.560	-7.560	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.027	-0.005	40.056	0.222	0.222	0.000	0.000	0.000	0.000
24	A	21	PHE	0	-0.032	-0.018	36.669	0.146	0.146	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.019	-0.003	41.943	0.173	0.173	0.000	0.000	0.000	0.000
26	A	23	SER	0	-0.069	-0.041	44.715	0.222	0.222	0.000	0.000	0.000	0.000
27	A	24	GLY	0	-0.008	0.000	45.541	0.166	0.166	0.000	0.000	0.000	0.000
28	A	25	TYR	0	-0.084	-0.053	46.218	0.037	0.037	0.000	0.000	0.000	0.000
29	A	26	LEU	0	0.036	0.012	40.462	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	27	GLY	0	-0.009	0.006	42.444	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	28	GLN	0	0.053	0.038	44.126	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	29	GLY	0	-0.015	-0.012	45.743	0.213	0.213	0.000	0.000	0.000	0.000
33	A	30	PRO	0	0.036	0.025	47.079	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.851	0.899	41.963	7.509	7.509	0.000	0.000	0.000	0.000
35	A	32	VAL	0	0.002	-0.010	42.473	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	33	ALA	0	0.017	0.018	44.045	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.785	-0.857	43.382	-7.446	-7.446	0.000	0.000	0.000	0.000
38	A	35	PHE	0	0.046	0.010	36.677	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.715	-0.820	42.425	-7.166	-7.166	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.019	-0.020	44.682	0.084	0.084	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.014	-0.010	42.144	0.038	0.038	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.022	-0.016	38.445	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.013	0.008	42.445	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	41	ALA	0	-0.047	-0.025	45.502	0.060	0.060	0.000	0.000	0.000	0.000
45	A	42	ARG	1	0.795	0.876	37.748	8.435	8.435	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.015	-0.003	39.989	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	44	GLY	0	0.001	0.012	43.836	0.068	0.068	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.032	-0.022	46.645	0.305	0.305	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.001	-0.011	47.710	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.837	0.932	49.707	6.182	6.182	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.007	0.002	44.355	-0.131	-0.131	0.000	0.000	0.000	0.000
52	A	49	VAL	0	0.000	0.000	44.827	0.124	0.124	0.000	0.000	0.000	0.000
53	A	50	SER	0	-0.066	-0.050	40.841	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.021	-0.031	38.854	0.192	0.192	0.000	0.000	0.000	0.000
55	A	52	HIS	0	-0.031	-0.031	36.062	-0.380	-0.380	0.000	0.000	0.000	0.000
56	A	53	SER	0	0.055	0.042	34.223	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.070	0.027	34.541	0.233	0.233	0.000	0.000	0.000	0.000
58	A	55	THR	0	0.027	0.011	34.060	0.149	0.149	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.030	-0.011	36.638	0.277	0.277	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.006	0.018	39.012	0.238	0.238	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.036	0.015	36.686	0.210	0.210	0.000	0.000	0.000	0.000
62	A	59	CYS	0	-0.061	-0.029	39.924	0.159	0.159	0.000	0.000	0.000	0.000
63	A	60	LEU	0	-0.024	-0.006	42.645	0.186	0.186	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.007	-0.012	43.445	0.177	0.177	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.003	-0.002	42.594	0.152	0.152	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.820	0.925	46.284	6.938	6.938	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.022	-0.001	48.112	0.160	0.160	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.046	-0.013	47.924	0.141	0.141	0.000	0.000	0.000	0.000
69	A	66	ASP	-1	-0.912	-0.944	51.682	-5.585	-5.585	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.031	-0.002	54.116	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.012	0.019	55.976	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.943	-0.978	54.640	-5.927	-5.927	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.894	-0.958	54.753	-5.579	-5.579	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.823	0.933	53.793	5.744	5.744	0.000	0.000	0.000	0.000
75	A	72	ASP	-1	-0.734	-0.860	51.176	-6.401	-6.401	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.766	-0.806	47.935	-6.637	-6.637	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.006	-0.006	43.812	0.063	0.063	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.017	0.002	44.629	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	76	SER	0	0.034	-0.009	38.657	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	77	THR	0	0.016	0.014	35.804	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.004	0.000	34.624	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.016	0.002	29.280	-0.357	-0.357	0.000	0.000	0.000	0.000
83	A	80	THR	0	0.020	-0.004	31.936	0.141	0.141	0.000	0.000	0.000	0.000
84	A	81	PHE	0	0.015	0.007	26.928	-0.220	-0.220	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.729	-0.833	28.995	-10.752	-10.752	0.000	0.000	0.000	0.000
86	A	83	ALA	0	-0.076	-0.031	32.080	0.348	0.348	0.000	0.000	0.000	0.000
87	A	84	THR	0	-0.008	-0.021	34.085	0.192	0.192	0.000	0.000	0.000	0.000
88	A	85	ASN	0	0.028	0.015	35.027	0.550	0.550	0.000	0.000	0.000	0.000
89	A	86	TRP	0	-0.022	-0.031	32.967	0.265	0.265	0.000	0.000	0.000	0.000
90	A	87	ALA	0	0.014	0.012	37.649	0.193	0.193	0.000	0.000	0.000	0.000
91	A	88	ILE	0	0.021	0.016	39.938	0.221	0.221	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.005	0.001	38.884	0.176	0.176	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.030	-0.012	40.902	0.165	0.165	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.842	-0.919	42.897	-6.581	-6.581	0.000	0.000	0.000	0.000
95	A	92	GLY	0	-0.022	-0.002	45.488	0.192	0.192	0.000	0.000	0.000	0.000
96	A	93	ARG	1	0.819	0.906	45.825	6.617	6.617	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.793	0.871	45.368	6.325	6.325	0.000	0.000	0.000	0.000
98	A	95	ILE	0	0.003	-0.004	39.466	0.035	0.035	0.000	0.000	0.000	0.000
99	A	96	THR	0	-0.057	-0.051	43.637	0.021	0.021	0.000	0.000	0.000	0.000
100	A	97	TRP	0	-0.012	-0.013	37.116	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	98	VAL	0	-0.002	-0.004	41.132	0.167	0.167	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.732	-0.863	38.579	-8.514	-8.514	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.061	-0.030	33.772	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	101	ASP	-1	-0.772	-0.863	37.229	-8.331	-8.331	0.000	0.000	0.000	0.000
105	A	102	PRO	0	0.009	-0.006	34.844	-0.267	-0.267	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.025	-0.001	34.326	-0.303	-0.303	0.000	0.000	0.000	0.000
107	A	104	THR	0	-0.023	-0.039	34.618	-0.258	-0.258	0.000	0.000	0.000	0.000
108	A	105	LEU	0	-0.013	-0.004	29.358	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	106	THR	0	-0.023	-0.008	33.370	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	107	MET	0	-0.015	0.000	36.088	0.086	0.086	0.000	0.000	0.000	0.000
111	A	108	ASP	-1	-0.826	-0.911	38.980	-7.376	-7.376	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.029	-0.009	41.459	0.141	0.141	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.811	-0.879	44.663	-6.672	-6.672	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.821	-0.912	43.562	-7.154	-7.154	0.000	0.000	0.000	0.000
115	A	112	LEU	0	0.000	-0.006	44.565	0.088	0.088	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.850	-0.910	46.240	-6.126	-6.126	0.000	0.000	0.000	0.000
117	A	114	ARG	1	0.838	0.930	45.504	7.015	7.015	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.785	0.879	43.858	7.377	7.377	0.000	0.000	0.000	0.000
119	A	116	ILE	0	-0.025	0.009	49.345	0.014	0.014	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.013	-0.028	51.403	0.178	0.178	0.000	0.000	0.000	0.000
121	A	118	PRO	0	-0.046	-0.053	53.933	0.014	0.014	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.037	0.025	53.065	0.060	0.060	0.000	0.000	0.000	0.000
123	A	120	THR	0	-0.049	-0.027	49.233	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	121	ARG	1	0.807	0.904	49.603	6.300	6.300	0.000	0.000	0.000	0.000
125	A	122	ALA	0	0.001	-0.011	47.163	0.056	0.056	0.000	0.000	0.000	0.000
126	A	123	ILE	0	0.001	-0.002	43.963	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	124	ILE	0	-0.007	0.005	39.348	0.008	0.008	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.002	-0.002	40.120	-0.102	-0.102	0.000	0.000	0.000	0.000
129	A	126	VAL	0	0.024	0.002	33.718	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	127	HIS	0	-0.012	-0.005	35.671	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	128	TRP	0	0.040	0.013	27.860	-0.255	-0.255	0.000	0.000	0.000	0.000
132	A	129	THR	0	-0.007	-0.028	26.844	0.156	0.156	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.011	0.011	29.062	-0.282	-0.282	0.000	0.000	0.000	0.000
134	A	131	TYR	0	-0.011	0.004	31.764	0.221	0.221	0.000	0.000	0.000	0.000
135	A	132	PRO	0	0.010	-0.005	34.032	0.072	0.072	0.000	0.000	0.000	0.000
136	A	133	VAL	0	0.047	0.017	37.756	0.065	0.065	0.000	0.000	0.000	0.000
137	A	134	ASP	-1	-0.872	-0.929	40.008	-7.085	-7.085	0.000	0.000	0.000	0.000
138	A	135	LEU	0	-0.004	0.004	42.650	0.151	0.151	0.000	0.000	0.000	0.000
139	A	136	ASP	-1	-0.785	-0.885	45.488	-6.483	-6.483	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.777	0.871	45.867	7.014	7.014	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.008	0.003	44.444	0.104	0.104	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.016	0.008	47.887	0.104	0.104	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.055	0.025	50.916	0.120	0.120	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.068	-0.035	48.097	0.126	0.126	0.000	0.000	0.000	0.000
145	A	142	LEU	0	-0.002	-0.002	49.231	0.115	0.115	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.842	-0.903	53.206	-5.755	-5.755	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.737	0.849	52.255	6.193	6.193	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.030	0.011	54.560	0.106	0.106	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.878	-0.922	56.594	-5.534	-5.534	0.000	0.000	0.000	0.000
150	A	147	ARG	1	0.889	0.938	58.522	5.516	5.516	0.000	0.000	0.000	0.000
151	A	148	GLU	-1	-0.959	-0.961	59.528	-5.348	-5.348	0.000	0.000	0.000	0.000
152	A	149	HIS	1	0.859	0.913	57.215	5.604	5.604	0.000	0.000	0.000	0.000
153	A	150	GLY	0	0.003	0.024	61.049	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	151	PHE	0	-0.022	-0.010	53.829	0.008	0.008	0.000	0.000	0.000	0.000
155	A	152	ARG	1	0.824	0.882	52.723	5.922	5.922	0.000	0.000	0.000	0.000
156	A	153	PRO	0	-0.031	-0.014	50.833	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	154	ALA	0	0.026	0.026	49.824	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	155	VAL	0	-0.004	-0.003	44.817	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.022	-0.016	41.539	0.036	0.036	0.000	0.000	0.000	0.000
160	A	157	GLU	-1	-0.720	-0.863	40.572	-7.677	-7.677	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.843	-0.917	35.000	-9.229	-9.229	0.000	0.000	0.000	0.000
162	A	159	CYS	0	0.015	-0.003	36.048	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	160	ALA	0	-0.039	-0.010	31.890	-0.196	-0.196	0.000	0.000	0.000	0.000
164	A	161	HIS	0	-0.033	-0.019	28.209	-0.239	-0.239	0.000	0.000	0.000	0.000
165	A	162	ALA	0	0.038	0.005	30.890	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	163	TRP	0	0.054	0.022	32.646	0.375	0.375	0.000	0.000	0.000	0.000
167	A	164	GLY	0	0.040	0.031	34.049	-0.197	-0.197	0.000	0.000	0.000	0.000
168	A	165	ALA	0	-0.007	0.025	35.316	0.031	0.031	0.000	0.000	0.000	0.000
169	A	166	SER	0	-0.020	-0.012	37.002	0.275	0.275	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.010	-0.030	40.047	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	168	ARG	1	0.825	0.875	42.708	7.078	7.078	0.000	0.000	0.000	0.000
172	A	169	GLY	0	-0.013	0.004	44.402	0.163	0.163	0.000	0.000	0.000	0.000
173	A	170	VAL	0	-0.015	0.012	45.506	0.046	0.046	0.000	0.000	0.000	0.000
174	A	171	PRO	0	0.016	0.008	41.883	-0.166	-0.166	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.033	-0.001	37.775	0.152	0.152	0.000	0.000	0.000	0.000
176	A	173	GLY	0	0.021	-0.011	41.721	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	174	SER	0	-0.043	-0.025	43.856	0.211	0.211	0.000	0.000	0.000	0.000
178	A	175	HIS	0	-0.039	-0.020	43.514	0.112	0.112	0.000	0.000	0.000	0.000
179	A	176	GLY	0	-0.001	0.004	47.605	0.069	0.069	0.000	0.000	0.000	0.000
180	A	177	ASN	0	-0.034	-0.026	45.537	0.226	0.226	0.000	0.000	0.000	0.000
181	A	178	MET	0	-0.032	0.005	45.718	0.024	0.024	0.000	0.000	0.000	0.000
182	A	179	CYS	0	-0.057	0.020	41.339	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	180	VAL	0	0.014	0.000	37.699	0.061	0.061	0.000	0.000	0.000	0.000
184	A	181	PHE	0	0.004	0.012	36.105	-0.258	-0.258	0.000	0.000	0.000	0.000
185	A	182	SER	0	-0.029	-0.024	32.015	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	183	PHE	0	0.035	0.005	32.107	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	184	GLN	0	0.096	0.059	25.509	-0.183	-0.183	0.000	0.000	0.000	0.000
188	A	185	ALA	0	-0.010	-0.006	25.303	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	186	LEU	0	-0.031	-0.022	21.283	-0.304	-0.304	0.000	0.000	0.000	0.000
190	A	187	LYS	1	0.849	0.942	24.845	11.399	11.399	0.000	0.000	0.000	0.000
191	A	188	HIS	0	-0.019	-0.009	27.980	0.060	0.060	0.000	0.000	0.000	0.000
192	A	189	LEU	0	0.003	0.022	29.087	0.005	0.005	0.000	0.000	0.000	0.000
193	A	190	THR	0	-0.003	-0.011	27.573	0.003	0.003	0.000	0.000	0.000	0.000
194	A	191	CYS	0	-0.014	0.002	30.851	0.142	0.142	0.000	0.000	0.000	0.000
195	A	192	GLY	0	0.012	0.016	29.269	0.169	0.169	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.913	-0.988	29.477	-10.614	-10.614	0.000	0.000	0.000	0.000
197	A	194	GLY	0	0.037	0.014	32.140	0.256	0.256	0.000	0.000	0.000	0.000
198	A	195	GLY	0	-0.014	-0.008	34.556	-0.267	-0.267	0.000	0.000	0.000	0.000
199	A	196	LEU	0	-0.038	-0.014	36.925	0.176	0.176	0.000	0.000	0.000	0.000
200	A	197	LEU	0	0.001	0.019	40.098	-0.110	-0.110	0.000	0.000	0.000	0.000
201	A	198	THR	0	0.021	-0.001	42.605	0.053	0.053	0.000	0.000	0.000	0.000
202	A	199	LEU	0	-0.012	-0.008	45.173	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	200	PRO	0	0.030	0.029	48.689	0.031	0.031	0.000	0.000	0.000	0.000
204	A	201	GLY	0	0.025	0.002	51.028	0.108	0.108	0.000	0.000	0.000	0.000
205	A	202	ASP	-1	-0.826	-0.930	53.531	-5.877	-5.877	0.000	0.000	0.000	0.000
206	A	203	GLU	-1	-0.888	-0.933	55.216	-5.646	-5.646	0.000	0.000	0.000	0.000
207	A	204	LEU	0	0.038	0.002	51.056	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	205	HIS	0	-0.011	0.002	49.317	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	206	GLU	-1	-0.879	-0.942	51.742	-5.880	-5.880	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.782	0.861	53.583	5.826	5.826	0.000	0.000	0.000	0.000
211	A	208	ALA	0	0.011	0.001	47.986	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	209	MET	0	-0.018	-0.004	48.906	-0.213	-0.213	0.000	0.000	0.000	0.000
213	A	210	LEU	0	0.022	0.023	50.403	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	211	ARG	1	0.799	0.872	50.037	6.150	6.150	0.000	0.000	0.000	0.000
215	A	212	ARG	1	0.731	0.841	44.728	6.872	6.872	0.000	0.000	0.000	0.000
216	A	213	PHE	0	-0.071	-0.048	46.132	-0.177	-0.177	0.000	0.000	0.000	0.000
217	A	214	TYR	0	-0.007	-0.024	46.706	0.089	0.089	0.000	0.000	0.000	0.000
218	A	215	GLY	0	0.074	0.045	50.456	0.089	0.089	0.000	0.000	0.000	0.000
219	A	216	ILE	0	-0.096	-0.032	52.714	0.135	0.135	0.000	0.000	0.000	0.000
220	A	217	ASP	-1	-0.726	-0.857	53.478	-5.778	-5.778	0.000	0.000	0.000	0.000
221	A	218	ARG	1	0.822	0.904	49.197	6.584	6.584	0.000	0.000	0.000	0.000
222	A	219	THR	0	-0.093	-0.056	54.227	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	220	ALA	0	0.034	0.037	57.261	0.097	0.097	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.820	-0.923	59.189	-5.220	-5.220	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.917	0.942	52.836	6.033	6.033	0.000	0.000	0.000	0.000
226	A	223	LEU	0	-0.048	-0.012	59.448	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	224	ARG	1	0.857	0.924	61.281	5.057	5.057	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.005	0.013	61.902	0.063	0.063	0.000	0.000	0.000	0.000
229	A	226	ALA	0	-0.026	-0.004	62.963	0.030	0.030	0.000	0.000	0.000	0.000
230	A	227	TYR	0	-0.030	-0.027	57.174	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	228	ASP	-1	-0.880	-0.944	60.789	-5.223	-5.223	0.000	0.000	0.000	0.000
232	A	229	VAL	0	-0.091	-0.037	55.284	-0.095	-0.095	0.000	0.000	0.000	0.000
233	A	230	ALA	0	0.046	0.032	58.161	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	231	GLU	-1	-0.767	-0.847	54.487	-5.944	-5.944	0.000	0.000	0.000	0.000
235	A	232	TRP	0	0.016	0.018	48.364	-0.123	-0.123	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.031	0.015	49.415	-0.055	-0.055	0.000	0.000	0.000	0.000
237	A	234	LEU	0	-0.025	-0.012	44.420	0.027	0.027	0.000	0.000	0.000	0.000
238	A	235	LYS	1	0.894	0.946	42.205	7.557	7.557	0.000	0.000	0.000	0.000
239	A	236	TRP	0	0.065	0.022	41.541	-0.144	-0.144	0.000	0.000	0.000	0.000
240	A	237	HIS	0	-0.019	0.004	41.764	-0.232	-0.232	0.000	0.000	0.000	0.000
241	A	238	MET	0	-0.002	0.023	38.417	-0.225	-0.225	0.000	0.000	0.000	0.000
242	A	239	THR	0	-0.017	-0.023	39.939	0.189	0.189	0.000	0.000	0.000	0.000
243	A	240	ASP	-1	-0.721	-0.878	40.161	-7.455	-7.455	0.000	0.000	0.000	0.000
244	A	241	LEU	0	-0.010	0.001	36.293	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	242	ASN	0	-0.025	-0.016	34.038	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	243	ALA	0	0.023	0.003	36.143	-0.161	-0.161	0.000	0.000	0.000	0.000
247	A	244	ALA	0	-0.003	0.000	37.689	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	245	ILE	0	-0.015	0.000	31.266	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	246	GLY	0	0.051	0.018	33.799	-0.181	-0.181	0.000	0.000	0.000	0.000
250	A	247	LEU	0	-0.057	-0.044	35.302	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	248	ALA	0	-0.021	0.015	33.804	0.100	0.100	0.000	0.000	0.000	0.000
252	A	249	ASN	0	0.005	-0.011	29.520	-0.255	-0.255	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.010	-0.016	32.775	-0.131	-0.131	0.000	0.000	0.000	0.000
254	A	251	GLU	-1	-0.935	-0.952	35.141	-8.298	-8.298	0.000	0.000	0.000	0.000
255	A	252	THR	0	-0.097	-0.052	30.356	-0.258	-0.258	0.000	0.000	0.000	0.000
256	A	253	VAL	0	0.001	0.003	30.859	-0.205	-0.205	0.000	0.000	0.000	0.000
257	A	254	ASP	-1	-0.795	-0.866	31.616	-9.004	-9.004	0.000	0.000	0.000	0.000
258	A	255	GLU	-1	-0.790	-0.855	29.891	-10.408	-10.408	0.000	0.000	0.000	0.000
259	A	256	GLN	0	-0.008	-0.009	26.843	-0.323	-0.323	0.000	0.000	0.000	0.000
260	A	257	LEU	0	-0.031	-0.014	28.097	-0.355	-0.355	0.000	0.000	0.000	0.000
261	A	258	ARG	1	0.786	0.849	29.669	10.367	10.367	0.000	0.000	0.000	0.000
262	A	259	LEU	0	0.026	0.009	25.521	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	260	HIS	0	-0.073	-0.032	24.692	-0.543	-0.543	0.000	0.000	0.000	0.000
264	A	261	ARG	1	0.800	0.883	27.099	9.177	9.177	0.000	0.000	0.000	0.000
265	A	262	GLU	-1	-0.849	-0.900	27.540	-11.214	-11.214	0.000	0.000	0.000	0.000
266	A	263	ASN	0	-0.006	-0.007	22.934	0.069	0.069	0.000	0.000	0.000	0.000
267	A	264	ALA	0	0.001	0.006	25.211	-0.243	-0.243	0.000	0.000	0.000	0.000
268	A	265	ALA	0	0.014	0.007	27.209	0.059	0.059	0.000	0.000	0.000	0.000
269	A	266	PHE	0	-0.024	-0.010	21.669	0.154	0.154	0.000	0.000	0.000	0.000
270	A	267	TYR	0	-0.020	-0.032	19.757	-0.161	-0.161	0.000	0.000	0.000	0.000
271	A	268	ASP	-1	-0.819	-0.886	25.427	-10.574	-10.574	0.000	0.000	0.000	0.000
272	A	269	LYS	1	0.811	0.914	28.683	10.906	10.906	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.845	-0.916	24.495	-11.281	-11.281	0.000	0.000	0.000	0.000
274	A	271	LEU	0	-0.008	0.005	21.672	-0.394	-0.394	0.000	0.000	0.000	0.000
275	A	272	THR	0	-0.032	-0.004	25.721	0.226	0.226	0.000	0.000	0.000	0.000
276	A	273	GLY	0	-0.010	-0.010	28.445	-0.156	-0.156	0.000	0.000	0.000	0.000
277	A	274	VAL	0	0.011	0.009	23.498	-0.142	-0.142	0.000	0.000	0.000	0.000
278	A	275	PRO	0	-0.028	-0.029	26.094	0.184	0.184	0.000	0.000	0.000	0.000
279	A	276	GLY	0	0.047	0.038	25.753	-0.419	-0.419	0.000	0.000	0.000	0.000
280	A	277	LEU	0	-0.018	-0.002	22.949	-0.350	-0.350	0.000	0.000	0.000	0.000
281	A	278	GLU	-1	-0.853	-0.916	26.545	-9.393	-9.393	0.000	0.000	0.000	0.000
282	A	279	LEU	0	0.013	0.003	26.853	-0.219	-0.219	0.000	0.000	0.000	0.000
283	A	280	LEU	0	-0.014	-0.007	29.099	0.257	0.257	0.000	0.000	0.000	0.000
284	A	281	GLN	0	-0.038	-0.013	31.950	0.019	0.019	0.000	0.000	0.000	0.000
285	A	282	ARG	1	0.860	0.935	28.368	10.801	10.801	0.000	0.000	0.000	0.000
286	A	283	SER	0	-0.009	-0.041	35.922	0.132	0.132	0.000	0.000	0.000	0.000
287	A	284	PRO	0	0.024	0.004	39.032	-0.096	-0.096	0.000	0.000	0.000	0.000
288	A	285	ASP	-1	-0.813	-0.829	40.630	-7.432	-7.432	0.000	0.000	0.000	0.000
289	A	286	ARG	1	0.774	0.854	38.304	8.000	8.000	0.000	0.000	0.000	0.000
290	A	287	GLU	-1	-0.858	-0.918	35.979	-8.860	-8.860	0.000	0.000	0.000	0.000
291	A	288	GLY	0	0.050	0.015	33.705	0.054	0.054	0.000	0.000	0.000	0.000
292	A	289	SER	0	-0.040	-0.044	31.552	0.047	0.047	0.000	0.000	0.000	0.000
293	A	290	PHE	0	0.016	0.014	27.199	-0.285	-0.285	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.012	0.008	24.638	-0.340	-0.340	0.000	0.000	0.000	0.000
295	A	292	VAL	0	-0.027	-0.011	21.956	-0.566	-0.566	0.000	0.000	0.000	0.000
296	A	293	TYR	0	-0.038	-0.063	23.153	0.503	0.503	0.000	0.000	0.000	0.000
297	A	294	ASP	-1	-0.794	-0.858	23.740	-12.572	-12.572	0.000	0.000	0.000	0.000
298	A	295	VAL	0	-0.014	-0.011	23.480	0.393	0.393	0.000	0.000	0.000	0.000
299	A	296	LYS	1	0.819	0.916	26.170	9.794	9.794	0.000	0.000	0.000	0.000
300	A	297	VAL	0	-0.025	-0.021	22.157	0.020	0.020	0.000	0.000	0.000	0.000
301	A	298	ASP	-1	-0.832	-0.922	25.472	-10.765	-10.765	0.000	0.000	0.000	0.000
302	A	299	ASP	-1	-0.865	-0.954	23.346	-14.114	-14.114	0.000	0.000	0.000	0.000
303	A	300	ARG	1	0.859	0.935	21.509	12.285	12.285	0.000	0.000	0.000	0.000
304	A	301	PRO	0	-0.053	-0.032	20.308	-0.830	-0.830	0.000	0.000	0.000	0.000
305	A	302	ALA	0	-0.027	-0.009	18.663	-1.104	-1.104	0.000	0.000	0.000	0.000
306	A	303	PHE	0	0.059	0.031	17.356	-1.266	-1.266	0.000	0.000	0.000	0.000
307	A	304	HIS	0	0.024	-0.006	16.511	-1.342	-1.342	0.000	0.000	0.000	0.000
308	A	305	ARG	1	0.956	0.994	13.750	15.943	15.943	0.000	0.000	0.000	0.000
309	A	306	LYS	1	0.837	0.926	12.492	16.618	16.618	0.000	0.000	0.000	0.000
310	A	307	MET	0	-0.016	-0.003	12.290	-1.359	-1.359	0.000	0.000	0.000	0.000
311	A	308	GLU	-1	-0.939	-0.972	10.210	-26.126	-26.126	0.000	0.000	0.000	0.000
312	A	309	ALA	0	-0.064	-0.034	8.090	-4.487	-4.487	0.000	0.000	0.000	0.000
313	A	310	ALA	0	-0.023	0.003	7.342	-3.507	-3.507	0.000	0.000	0.000	0.000
314	A	311	GLY	0	-0.011	0.010	7.377	-0.863	-0.863	0.000	0.000	0.000	0.000
315	A	312	ILE	0	-0.015	-0.021	8.017	1.762	1.762	0.000	0.000	0.000	0.000
316	A	313	MET	0	-0.002	0.020	11.847	0.444	0.444	0.000	0.000	0.000	0.000
317	A	314	ALA	0	0.035	0.019	13.595	1.364	1.364	0.000	0.000	0.000	0.000
318	A	315	GLY	0	-0.007	-0.009	16.532	-0.609	-0.609	0.000	0.000	0.000	0.000
319	A	316	LEU	0	0.001	0.010	19.228	0.641	0.641	0.000	0.000	0.000	0.000
320	A	317	VAL	0	-0.038	-0.017	21.725	-0.431	-0.431	0.000	0.000	0.000	0.000
321	A	318	SER	0	-0.007	-0.036	24.108	-0.221	-0.221	0.000	0.000	0.000	0.000
322	A	319	ARG	1	0.801	0.903	26.094	10.697	10.697	0.000	0.000	0.000	0.000
323	A	320	ARG	1	0.794	0.871	27.559	9.697	9.697	0.000	0.000	0.000	0.000
324	A	321	ASN	0	-0.001	-0.018	30.956	0.311	0.311	0.000	0.000	0.000	0.000
325	A	322	ASP	-1	-0.717	-0.839	33.168	-8.999	-8.999	0.000	0.000	0.000	0.000
326	A	323	GLU	-1	-0.876	-0.926	30.264	-10.353	-10.353	0.000	0.000	0.000	0.000
327	A	324	HIS	0	-0.084	-0.043	28.782	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	325	SER	0	0.002	-0.014	33.596	0.248	0.248	0.000	0.000	0.000	0.000
329	A	326	CYS	0	-0.060	-0.022	35.855	0.198	0.198	0.000	0.000	0.000	0.000
330	A	327	VAL	0	0.046	0.014	36.563	0.226	0.226	0.000	0.000	0.000	0.000
331	A	328	ALA	0	0.015	0.019	38.331	0.061	0.061	0.000	0.000	0.000	0.000
332	A	329	HIS	0	-0.033	-0.021	39.629	0.014	0.014	0.000	0.000	0.000	0.000
333	A	330	LEU	0	-0.002	0.000	41.199	0.186	0.186	0.000	0.000	0.000	0.000
334	A	331	ARG	1	0.821	0.917	35.216	8.811	8.811	0.000	0.000	0.000	0.000
335	A	332	THR	0	0.002	-0.007	40.640	0.219	0.219	0.000	0.000	0.000	0.000
336	A	333	SER	0	-0.029	-0.006	40.527	-0.260	-0.260	0.000	0.000	0.000	0.000
337	A	334	LEU	0	-0.039	-0.012	37.667	0.140	0.140	0.000	0.000	0.000	0.000
338	A	335	PRO	0	0.053	0.026	37.885	-0.229	-0.229	0.000	0.000	0.000	0.000
339	A	336	GLY	0	0.025	0.014	37.914	-0.143	-0.143	0.000	0.000	0.000	0.000
340	A	337	LEU	0	0.022	0.005	32.002	-0.314	-0.314	0.000	0.000	0.000	0.000
341	A	338	ASP	-1	-0.852	-0.934	33.292	-9.152	-9.152	0.000	0.000	0.000	0.000
342	A	339	SER	0	-0.092	-0.029	34.047	-0.148	-0.148	0.000	0.000	0.000	0.000
343	A	340	VAL	0	0.025	-0.001	30.913	-0.183	-0.183	0.000	0.000	0.000	0.000
344	A	341	TYR	0	0.019	0.013	27.651	-0.536	-0.536	0.000	0.000	0.000	0.000
345	A	342	ASP	-1	-0.907	-0.961	27.244	-11.172	-11.172	0.000	0.000	0.000	0.000
346	A	343	ARG	1	0.843	0.908	26.140	9.933	9.933	0.000	0.000	0.000	0.000
347	A	344	MET	0	-0.051	-0.003	25.700	-0.421	-0.421	0.000	0.000	0.000	0.000
348	A	345	VAL	0	-0.021	-0.007	19.875	-0.501	-0.501	0.000	0.000	0.000	0.000
349	A	346	SER	0	-0.006	-0.010	21.759	0.355	0.355	0.000	0.000	0.000	0.000
350	A	347	LEU	0	-0.005	-0.012	18.593	-1.030	-1.030	0.000	0.000	0.000	0.000
351	A	348	PRO	0	0.023	0.000	15.790	0.857	0.857	0.000	0.000	0.000	0.000
352	A	349	VAL	0	0.009	0.012	19.033	0.009	0.009	0.000	0.000	0.000	0.000
353	A	350	GLY	0	0.058	0.021	21.221	0.478	0.478	0.000	0.000	0.000	0.000
354	A	351	TRP	0	0.016	-0.011	22.052	-0.648	-0.648	0.000	0.000	0.000	0.000
355	A	352	TRP	0	-0.072	-0.030	17.131	0.503	0.503	0.000	0.000	0.000	0.000
356	A	353	LEU	0	-0.068	-0.008	17.115	-1.125	-1.125	0.000	0.000	0.000	0.000
357	A	354	THR	0	-0.022	-0.037	16.500	0.964	0.964	0.000	0.000	0.000	0.000
358	A	355	GLU	-1	-0.868	-0.941	19.106	-12.922	-12.922	0.000	0.000	0.000	0.000
359	A	356	GLN	0	0.047	0.021	14.272	0.422	0.422	0.000	0.000	0.000	0.000
360	A	357	ASP	-1	-0.811	-0.884	13.763	-22.367	-22.367	0.000	0.000	0.000	0.000
361	A	358	ARG	1	0.804	0.896	15.867	12.664	12.664	0.000	0.000	0.000	0.000
362	A	359	GLU	-1	-0.910	-0.966	18.260	-14.716	-14.716	0.000	0.000	0.000	0.000
363	A	360	HIS	0	-0.046	-0.022	9.879	1.550	1.550	0.000	0.000	0.000	0.000
364	A	361	VAL	0	0.002	0.005	15.067	-0.461	-0.461	0.000	0.000	0.000	0.000
365	A	362	VAL	0	0.012	0.007	16.509	0.304	0.304	0.000	0.000	0.000	0.000
366	A	363	ALA	0	-0.016	-0.008	16.061	0.383	0.383	0.000	0.000	0.000	0.000
367	A	364	THR	0	-0.047	-0.026	13.385	-0.430	-0.430	0.000	0.000	0.000	0.000
368	A	365	ILE	0	0.002	0.004	15.447	0.240	0.240	0.000	0.000	0.000	0.000
369	A	366	ARG	1	0.825	0.886	18.777	12.735	12.735	0.000	0.000	0.000	0.000
370	A	367	SER	0	-0.106	-0.044	16.832	0.265	0.265	0.000	0.000	0.000	0.000
371	A	368	GLY	0	0.000	0.007	18.925	-0.206	-0.206	0.000	0.000	0.000	0.000
372	A	369	TRP	-1	-0.952	-0.974	18.208	-16.438	-16.438	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY)