FMO DATABASE

FMODB ID: 643RZ

Calculation Name: 1MDX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | 2-oxoglutaric acid | glycerol

Ligand 3-letter code: PLP | AKG | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MDX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZNF3

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	376
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6041915.215118
FMO2-HF: Nuclear repulsion	5898336.016778
FMO2-HF: Total energy	-143579.19834
FMO2-MP2: Total energy	-143997.171536

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.
-28.7	-28.713	13.655	-6.987	-6.654	0.068

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 : -0.007 / q_NPA : -0.011

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	LEU	0	0.031	0.037	3.647	8.517	11.949	0.092	-1.374	-2.150	0.002
4	A	12	PRO	0	-0.022	-0.008	4.696	-5.188	-5.131	-0.001	-0.018	-0.038	0.000
7	A	15	ARG	1	0.920	0.963	3.467	-25.934	-24.976	0.013	-0.486	-0.485	0.004
316	A	324	ILE	0	0.009	0.001	5.408	5.271	5.336	-0.001	-0.008	-0.056	0.000
363	A	371	ASP	-1	-0.851	-0.913	5.175	19.465	19.574	-0.001	0.000	-0.107	0.000
366	A	374	ARG	1	0.799	0.906	1.732	-30.480	-35.114	13.553	-5.101	-3.818	0.062
5	A	13	PHE	0	0.057	0.018	8.341	0.669	0.669	0.000	0.000	0.000	0.000
6	A	14	SER	0	0.003	-0.004	11.259	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	16	PRO	0	0.028	0.026	11.369	-0.324	-0.324	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.064	0.038	13.630	0.289	0.289	0.000	0.000	0.000	0.000
10	A	18	MET	0	-0.109	-0.045	14.993	-0.581	-0.581	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.054	0.023	15.646	0.299	0.299	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.019	-0.018	18.181	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.819	-0.908	20.998	1.751	1.751	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.728	-0.840	20.480	1.922	1.922	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.010	0.006	20.349	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.014	0.005	22.708	-0.144	-0.144	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.002	0.016	25.732	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.011	-0.007	23.550	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.823	0.901	26.465	-0.776	-0.776	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.007	-0.014	28.195	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.038	-0.006	29.927	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.035	-0.012	27.146	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.840	-0.915	31.491	0.587	0.587	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.076	-0.042	33.831	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	33	GLY	0	0.012	0.013	35.255	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	34	TRP	0	-0.075	-0.039	36.489	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.048	0.009	31.969	0.036	0.036	0.000	0.000	0.000	0.000
28	A	36	THR	0	-0.023	-0.017	32.406	0.055	0.055	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.003	-0.014	34.810	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.027	0.018	36.303	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.000	0.023	36.771	0.016	0.016	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.838	0.908	32.005	-0.749	-0.749	0.000	0.000	0.000	0.000
33	A	41	ASN	0	-0.029	-0.049	33.461	0.035	0.035	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.057	0.043	35.029	0.014	0.014	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.841	-0.912	34.587	0.745	0.745	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.018	0.002	29.781	0.019	0.019	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.808	-0.910	33.403	0.625	0.625	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.035	0.019	36.292	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.041	-0.021	32.952	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	48	PHE	0	0.059	0.014	28.868	0.032	0.032	0.000	0.000	0.000	0.000
41	A	49	CYS	0	-0.042	0.008	34.455	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.917	0.949	36.496	-0.732	-0.732	0.000	0.000	0.000	0.000
43	A	51	LEU	0	-0.041	0.002	30.449	0.003	0.003	0.000	0.000	0.000	0.000
44	A	52	THR	0	-0.026	-0.032	34.558	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.005	-0.005	36.472	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.021	0.004	39.423	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	55	GLN	0	-0.042	-0.037	41.150	0.004	0.004	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.030	-0.012	41.891	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.015	0.009	36.471	0.023	0.023	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.030	-0.012	37.287	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	59	ALA	0	-0.018	-0.004	32.839	0.032	0.032	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.007	-0.013	32.125	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	61	SER	0	0.007	-0.009	30.195	0.068	0.068	0.000	0.000	0.000	0.000
54	A	62	SER	0	0.026	0.013	28.408	0.040	0.040	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.065	0.023	28.456	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.012	-0.003	29.193	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.026	0.017	31.573	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.017	0.010	33.146	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	67	MET	0	0.039	0.013	34.136	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	68	HIS	0	0.021	0.034	35.858	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.001	-0.008	37.469	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.002	0.008	38.775	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.015	0.000	38.771	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	72	MET	0	0.021	0.022	41.845	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.033	-0.012	43.314	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.068	-0.045	43.553	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.049	-0.008	46.565	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.056	-0.016	43.882	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.021	-0.006	46.079	0.006	0.006	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.956	-0.978	47.683	0.183	0.183	0.000	0.000	0.000	0.000
71	A	79	GLY	0	-0.037	-0.013	49.268	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.847	-0.915	47.565	0.273	0.273	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.890	-0.939	45.728	0.257	0.257	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.028	-0.018	40.296	0.012	0.012	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.023	0.031	40.665	0.004	0.004	0.000	0.000	0.000	0.000
76	A	84	THR	0	-0.005	-0.016	35.378	0.043	0.043	0.000	0.000	0.000	0.000
77	A	85	PRO	0	0.031	0.036	33.309	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.017	-0.009	34.017	0.011	0.011	0.000	0.000	0.000	0.000
79	A	87	MET	0	-0.019	0.007	28.105	0.030	0.030	0.000	0.000	0.000	0.000
80	A	88	THR	0	0.021	0.001	28.735	0.077	0.077	0.000	0.000	0.000	0.000
81	A	89	TRP	0	0.008	0.013	25.528	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.036	-0.003	28.179	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.075	-0.014	29.555	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.073	0.024	31.358	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.026	0.017	33.006	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	94	ASN	0	0.033	0.020	32.535	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	95	MET	0	-0.032	-0.009	33.675	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.027	0.024	37.378	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	97	VAL	0	-0.026	-0.019	38.805	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.069	-0.044	36.649	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.040	-0.005	40.825	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	100	GLY	0	-0.010	-0.001	43.538	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.007	0.029	43.625	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.010	-0.026	43.837	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.050	-0.019	39.164	0.011	0.011	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.031	0.014	41.168	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	105	MET	0	-0.061	-0.029	36.796	0.031	0.031	0.000	0.000	0.000	0.000
98	A	106	VAL	0	0.043	0.028	38.472	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.738	-0.852	35.884	0.449	0.449	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.098	-0.060	31.774	0.016	0.016	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.784	-0.885	33.826	0.577	0.577	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.860	0.927	32.793	-0.366	-0.366	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.813	-0.890	30.234	0.629	0.629	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.068	-0.045	29.250	0.073	0.073	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.031	-0.015	26.535	0.062	0.062	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.042	0.003	30.555	0.014	0.014	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.017	0.010	33.064	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.018	0.011	36.384	0.005	0.005	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.044	0.001	39.426	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.901	-0.936	42.809	0.311	0.311	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.015	-0.016	38.753	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.021	-0.005	39.786	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.772	-0.883	43.508	0.301	0.301	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.026	-0.015	46.140	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	123	ALA	0	-0.034	-0.018	44.590	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.049	-0.005	46.619	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	THR	0	-0.016	-0.022	48.631	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	126	PRO	0	-0.009	-0.020	51.141	0.009	0.009	0.000	0.000	0.000	0.000
119	A	127	GLN	0	0.020	0.004	50.346	0.004	0.004	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.011	0.005	45.773	0.012	0.012	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.883	0.950	46.781	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.011	-0.012	42.122	0.013	0.013	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.025	0.022	40.611	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.012	-0.016	35.250	0.019	0.019	0.000	0.000	0.000	0.000
125	A	133	PRO	0	-0.005	0.006	36.134	0.009	0.009	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.003	-0.013	29.602	0.025	0.025	0.000	0.000	0.000	0.000
127	A	135	HIS	0	-0.029	-0.017	30.306	0.011	0.011	0.000	0.000	0.000	0.000
128	A	136	TYR	0	0.033	-0.006	25.119	0.092	0.092	0.000	0.000	0.000	0.000
129	A	137	ALA	0	0.007	-0.002	22.980	0.024	0.024	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.021	0.012	23.598	0.160	0.160	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.006	0.026	26.018	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	140	PRO	0	-0.005	-0.006	28.835	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	141	ALA	0	0.092	0.023	32.353	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.852	-0.914	34.901	0.548	0.548	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.061	-0.029	36.636	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.807	-0.901	39.832	0.515	0.515	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.021	0.012	42.574	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	146	ILE	0	0.001	-0.004	38.599	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	147	TYR	0	-0.064	-0.058	39.610	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.060	0.042	44.616	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.026	-0.011	44.746	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.025	0.013	46.154	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.968	-0.999	47.223	0.383	0.383	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.819	0.926	50.181	-0.308	-0.308	0.000	0.000	0.000	0.000
145	A	153	TYR	0	-0.099	-0.086	49.722	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	154	GLY	0	-0.019	0.010	51.507	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.047	-0.023	45.854	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	PRO	0	-0.028	-0.013	44.911	0.019	0.019	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.030	0.017	40.081	0.004	0.004	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.040	-0.023	37.164	0.008	0.008	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.749	-0.872	35.170	0.700	0.700	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.870	-0.937	29.933	0.927	0.927	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.036	0.002	30.379	0.028	0.028	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.039	-0.020	26.744	0.093	0.093	0.000	0.000	0.000	0.000
155	A	163	HIS	0	-0.020	-0.014	24.383	0.193	0.193	0.000	0.000	0.000	0.000
156	A	164	ALA	0	0.045	0.018	25.108	0.088	0.088	0.000	0.000	0.000	0.000
157	A	165	THR	0	0.004	0.001	25.702	-0.102	-0.102	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.042	0.014	26.206	0.119	0.119	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.052	-0.018	28.247	0.018	0.018	0.000	0.000	0.000	0.000
160	A	168	SER	0	-0.038	-0.033	29.822	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	169	TYR	0	-0.012	-0.030	33.076	0.028	0.028	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.825	0.913	35.905	-0.578	-0.578	0.000	0.000	0.000	0.000
163	A	171	GLY	0	0.049	0.042	38.060	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.810	0.923	38.368	-0.600	-0.600	0.000	0.000	0.000	0.000
165	A	173	HIS	1	0.913	0.959	32.317	-0.909	-0.909	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.038	0.015	32.108	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.038	0.005	34.553	0.023	0.023	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.030	-0.003	36.568	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.876	0.935	39.120	-0.597	-0.597	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.069	0.053	40.719	0.021	0.021	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.022	-0.013	38.997	0.006	0.006	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.001	0.022	34.687	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.018	0.000	31.968	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.016	0.013	28.988	0.038	0.038	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.030	-0.033	25.555	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.002	0.003	24.090	0.060	0.060	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.069	0.037	19.421	0.185	0.185	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.005	0.000	16.855	0.129	0.129	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.064	-0.022	15.742	0.311	0.311	0.000	0.000	0.000	0.000
180	A	188	LYS	1	0.895	0.966	17.479	-1.371	-1.371	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.053	-0.050	19.252	0.235	0.235	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.007	0.020	20.767	0.069	0.069	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.050	-0.031	18.075	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	192	CYS	0	-0.038	-0.027	21.508	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.006	0.011	19.990	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.870	-0.954	20.988	1.155	1.155	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.053	0.018	24.266	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.037	-0.018	27.071	0.063	0.063	0.000	0.000	0.000	0.000
189	A	197	ILE	0	-0.048	-0.006	29.483	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.027	0.035	32.648	0.023	0.023	0.000	0.000	0.000	0.000
191	A	199	VAL	0	-0.032	-0.020	34.845	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	200	THR	0	0.004	-0.027	37.585	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.767	-0.876	41.281	0.491	0.491	0.000	0.000	0.000	0.000
194	A	202	ASN	0	-0.003	-0.004	44.515	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.019	0.016	45.785	0.011	0.011	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.078	0.022	47.220	0.014	0.014	0.000	0.000	0.000	0.000
197	A	205	PHE	0	-0.022	-0.006	41.339	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.023	0.002	42.822	0.011	0.011	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.903	-0.956	43.480	0.406	0.406	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.891	0.950	45.657	-0.344	-0.344	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.002	0.002	39.543	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ARG	1	0.834	0.923	40.466	-0.494	-0.494	0.000	0.000	0.000	0.000
203	A	211	SER	0	0.034	0.022	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.010	-0.009	42.246	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.836	0.939	36.782	-0.582	-0.582	0.000	0.000	0.000	0.000
206	A	214	PHE	0	-0.023	-0.027	38.766	0.016	0.016	0.000	0.000	0.000	0.000
207	A	215	HIS	0	-0.027	-0.031	41.036	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.066	0.043	43.680	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.054	-0.024	45.011	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.041	0.034	47.439	0.016	0.016	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.103	-0.052	44.096	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.762	-0.871	44.328	0.437	0.437	0.000	0.000	0.000	0.000
213	A	221	ALA	0	-0.032	-0.004	41.223	0.006	0.006	0.000	0.000	0.000	0.000
214	A	222	TRP	0	0.014	-0.010	43.094	0.004	0.004	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.890	-0.941	46.641	0.326	0.326	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.844	0.915	41.896	-0.477	-0.477	0.000	0.000	0.000	0.000
217	A	225	GLN	0	0.020	0.002	45.104	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.011	-0.040	41.448	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	227	GLY	0	-0.031	-0.021	42.433	0.006	0.006	0.000	0.000	0.000	0.000
220	A	228	GLY	0	-0.053	-0.020	42.589	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.834	0.928	43.960	-0.283	-0.283	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.081	0.051	45.620	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.005	0.002	49.323	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	232	GLN	0	-0.020	-0.034	51.474	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.030	0.010	49.535	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.924	-0.961	51.299	0.216	0.216	0.000	0.000	0.000	0.000
227	A	235	VAL	0	-0.042	-0.033	48.426	0.014	0.014	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.009	0.007	50.446	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.020	-0.003	49.926	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.033	-0.014	47.618	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.060	0.036	44.044	0.007	0.007	0.000	0.000	0.000	0.000
232	A	240	TYR	0	-0.016	-0.009	38.803	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.878	0.951	35.977	-0.421	-0.421	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.046	-0.053	34.361	0.021	0.021	0.000	0.000	0.000	0.000
235	A	243	ASN	0	-0.002	-0.001	34.642	0.012	0.012	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.029	0.027	28.325	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	PRO	0	0.019	0.022	29.705	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.686	-0.842	30.595	0.729	0.729	0.000	0.000	0.000	0.000
239	A	247	LEU	0	0.007	0.004	26.994	0.054	0.054	0.000	0.000	0.000	0.000
240	A	248	ASN	0	-0.029	-0.025	24.843	0.003	0.003	0.000	0.000	0.000	0.000
241	A	249	ALA	0	0.042	0.005	26.603	0.092	0.092	0.000	0.000	0.000	0.000
242	A	250	ALA	0	0.021	0.001	28.179	0.040	0.040	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.014	0.004	21.686	0.054	0.054	0.000	0.000	0.000	0.000
244	A	252	ALA	0	0.013	0.005	24.274	0.103	0.103	0.000	0.000	0.000	0.000
245	A	253	LEU	0	-0.012	-0.002	25.721	0.037	0.037	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.008	0.005	24.615	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	GLN	0	-0.030	-0.042	18.919	0.112	0.112	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.032	-0.015	23.515	0.048	0.048	0.000	0.000	0.000	0.000
249	A	257	GLN	0	-0.042	-0.017	26.768	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.817	0.884	19.750	-2.132	-2.132	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.006	0.007	23.612	0.105	0.105	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.890	-0.947	23.914	1.423	1.423	0.000	0.000	0.000	0.000
253	A	261	ALA	0	-0.027	-0.011	22.246	0.048	0.048	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.021	-0.013	18.276	0.227	0.227	0.000	0.000	0.000	0.000
255	A	263	ASN	0	0.033	0.010	19.607	0.320	0.320	0.000	0.000	0.000	0.000
256	A	264	ALA	0	0.004	0.015	21.883	0.023	0.023	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.860	0.925	13.668	-4.051	-4.051	0.000	0.000	0.000	0.000
258	A	266	ARG	1	0.864	0.947	17.293	-2.625	-2.625	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.038	0.006	18.637	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	268	ALA	0	-0.029	-0.008	19.383	-0.090	-0.090	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.030	0.012	13.724	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	270	ALA	0	-0.011	0.000	17.219	-0.059	-0.059	0.000	0.000	0.000	0.000
263	A	271	ALA	0	-0.023	-0.008	19.668	-0.171	-0.171	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.042	-0.026	15.723	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	273	TYR	0	-0.029	-0.051	12.725	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	274	HIS	0	-0.036	-0.018	18.582	-0.147	-0.147	0.000	0.000	0.000	0.000
267	A	275	GLN	0	-0.026	-0.008	21.570	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.023	0.003	18.392	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	277	MET	0	-0.062	-0.026	18.186	-0.113	-0.113	0.000	0.000	0.000	0.000
270	A	278	ALA	0	-0.029	0.001	22.059	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	279	ASP	-1	-0.954	-0.968	22.104	0.771	0.771	0.000	0.000	0.000	0.000
272	A	280	LEU	0	-0.023	-0.015	18.308	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.016	0.017	22.176	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	282	PHE	0	0.022	-0.004	19.006	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	283	GLN	0	0.029	0.003	23.206	0.004	0.004	0.000	0.000	0.000	0.000
276	A	284	PRO	0	0.031	0.019	22.347	0.015	0.015	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.016	0.009	24.066	-0.103	-0.103	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.012	-0.008	26.275	0.030	0.030	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.019	-0.011	27.122	0.044	0.044	0.000	0.000	0.000	0.000
280	A	288	PRO	0	0.013	0.011	30.265	-0.057	-0.057	0.000	0.000	0.000	0.000
281	A	289	SER	0	-0.008	-0.012	33.498	0.019	0.019	0.000	0.000	0.000	0.000
282	A	290	TRP	0	-0.042	-0.010	34.780	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	291	GLU	-1	-0.874	-0.946	35.595	0.733	0.733	0.000	0.000	0.000	0.000
284	A	292	HIS	0	-0.046	-0.045	30.028	0.051	0.051	0.000	0.000	0.000	0.000
285	A	293	ILE	0	-0.013	0.009	28.809	0.013	0.013	0.000	0.000	0.000	0.000
286	A	294	HIS	0	0.049	0.018	24.222	0.008	0.008	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.014	-0.002	24.915	0.076	0.076	0.000	0.000	0.000	0.000
288	A	296	TRP	0	0.026	0.002	20.555	0.201	0.201	0.000	0.000	0.000	0.000
289	A	297	HIS	0	-0.001	0.004	19.989	0.334	0.334	0.000	0.000	0.000	0.000
290	A	298	LEU	0	-0.043	-0.032	17.837	0.246	0.246	0.000	0.000	0.000	0.000
291	A	299	PHE	0	0.063	0.035	17.123	-0.159	-0.159	0.000	0.000	0.000	0.000
292	A	300	ILE	0	-0.063	-0.024	18.084	0.122	0.122	0.000	0.000	0.000	0.000
293	A	301	ILE	0	0.025	0.009	18.065	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	302	ARG	1	0.743	0.836	21.593	-0.797	-0.797	0.000	0.000	0.000	0.000
295	A	303	VAL	0	-0.009	-0.016	20.376	0.028	0.028	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.784	-0.885	23.825	0.222	0.222	0.000	0.000	0.000	0.000
297	A	305	GLU	-1	-0.893	-0.952	26.911	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	306	ALA	0	-0.035	-0.012	27.877	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	307	ARG	1	0.840	0.919	27.368	-0.512	-0.512	0.000	0.000	0.000	0.000
300	A	308	CYS	0	-0.066	-0.032	23.874	0.053	0.053	0.000	0.000	0.000	0.000
301	A	309	GLY	0	0.032	0.034	24.937	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	310	ILE	0	-0.013	-0.015	20.220	-0.087	-0.087	0.000	0.000	0.000	0.000
303	A	311	THR	0	0.045	0.024	24.105	0.087	0.087	0.000	0.000	0.000	0.000
304	A	312	ARG	1	0.833	0.893	20.547	-0.514	-0.514	0.000	0.000	0.000	0.000
305	A	313	ASP	-1	-0.842	-0.914	19.898	0.246	0.246	0.000	0.000	0.000	0.000
306	A	314	ALA	0	-0.011	-0.006	19.416	-0.075	-0.075	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.039	0.029	16.629	-0.136	-0.136	0.000	0.000	0.000	0.000
308	A	316	MET	0	-0.012	-0.009	15.370	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	317	ALA	0	-0.018	0.000	14.402	-0.053	-0.053	0.000	0.000	0.000	0.000
310	A	318	SER	0	0.019	0.019	13.936	-0.552	-0.552	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.047	0.013	11.684	-0.371	-0.371	0.000	0.000	0.000	0.000
312	A	320	LYS	1	0.951	0.984	10.130	1.560	1.560	0.000	0.000	0.000	0.000
313	A	321	THR	0	-0.076	-0.053	9.358	-1.219	-1.219	0.000	0.000	0.000	0.000
314	A	322	LYS	1	0.863	0.959	8.262	-0.503	-0.503	0.000	0.000	0.000	0.000
315	A	323	GLY	0	-0.023	-0.014	5.340	-0.433	-0.433	0.000	0.000	0.000	0.000
317	A	325	GLY	0	-0.031	-0.025	7.854	-1.571	-1.571	0.000	0.000	0.000	0.000
318	A	326	THR	0	0.026	-0.002	10.197	0.516	0.516	0.000	0.000	0.000	0.000
319	A	327	GLY	0	-0.015	0.000	13.512	-0.208	-0.208	0.000	0.000	0.000	0.000
320	A	328	LEU	0	0.020	0.001	16.629	-0.099	-0.099	0.000	0.000	0.000	0.000
321	A	329	HIS	0	-0.047	-0.018	17.648	-0.128	-0.128	0.000	0.000	0.000	0.000
322	A	330	PHE	0	0.075	0.027	22.459	0.056	0.056	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.903	0.957	25.051	-0.317	-0.317	0.000	0.000	0.000	0.000
324	A	332	ALA	0	0.055	0.033	26.685	0.001	0.001	0.000	0.000	0.000	0.000
325	A	333	ALA	0	0.037	0.027	30.154	-0.057	-0.057	0.000	0.000	0.000	0.000
326	A	334	HIS	0	0.052	0.011	32.126	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	335	THR	0	-0.003	0.006	30.879	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	336	GLN	0	-0.058	-0.043	27.843	-0.075	-0.075	0.000	0.000	0.000	0.000
329	A	337	LYS	1	0.821	0.878	32.451	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	338	TYR	0	0.053	0.031	34.902	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	339	TYR	0	0.024	-0.003	34.387	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	340	ARG	1	0.920	0.962	32.962	-0.133	-0.133	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.878	-0.918	38.293	0.063	0.063	0.000	0.000	0.000	0.000
334	A	342	ARG	1	0.848	0.934	40.562	-0.244	-0.244	0.000	0.000	0.000	0.000
335	A	343	PHE	0	0.001	-0.005	39.943	0.002	0.002	0.000	0.000	0.000	0.000
336	A	344	PRO	0	0.012	0.012	41.406	0.009	0.009	0.000	0.000	0.000	0.000
337	A	345	THR	0	-0.043	-0.028	42.583	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	346	LEU	0	-0.022	0.005	38.993	0.004	0.004	0.000	0.000	0.000	0.000
339	A	347	THR	0	-0.008	-0.002	39.314	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.053	-0.037	36.374	0.009	0.009	0.000	0.000	0.000	0.000
341	A	349	PRO	0	0.082	0.031	35.822	0.024	0.024	0.000	0.000	0.000	0.000
342	A	350	ASP	-1	-0.824	-0.893	34.513	0.421	0.421	0.000	0.000	0.000	0.000
343	A	351	THR	0	-0.037	-0.055	31.996	0.058	0.058	0.000	0.000	0.000	0.000
344	A	352	GLU	-1	-0.859	-0.917	31.009	0.309	0.309	0.000	0.000	0.000	0.000
345	A	353	TRP	0	0.022	0.013	30.160	0.021	0.021	0.000	0.000	0.000	0.000
346	A	354	ASN	0	0.027	-0.011	28.112	0.056	0.056	0.000	0.000	0.000	0.000
347	A	355	SER	0	0.013	0.014	26.848	0.052	0.052	0.000	0.000	0.000	0.000
348	A	356	GLU	-1	-0.953	-0.964	26.385	0.268	0.268	0.000	0.000	0.000	0.000
349	A	357	ARG	1	0.755	0.856	25.200	-0.360	-0.360	0.000	0.000	0.000	0.000
350	A	358	ILE	0	-0.037	-0.006	23.114	0.064	0.064	0.000	0.000	0.000	0.000
351	A	359	CYS	0	-0.030	-0.005	17.786	-0.045	-0.045	0.000	0.000	0.000	0.000
352	A	360	SER	0	-0.027	-0.011	16.815	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	361	LEU	0	0.063	0.034	13.924	0.119	0.119	0.000	0.000	0.000	0.000
354	A	362	PRO	0	-0.034	-0.017	9.333	-0.110	-0.110	0.000	0.000	0.000	0.000
355	A	363	LEU	0	-0.017	0.013	11.735	-0.121	-0.121	0.000	0.000	0.000	0.000
356	A	364	PHE	0	-0.003	0.005	7.564	-0.164	-0.164	0.000	0.000	0.000	0.000
357	A	365	PRO	0	0.024	0.011	13.484	0.262	0.262	0.000	0.000	0.000	0.000
358	A	366	ASP	-1	-0.886	-0.951	11.210	4.606	4.606	0.000	0.000	0.000	0.000
359	A	367	MET	0	-0.093	-0.007	8.755	1.136	1.136	0.000	0.000	0.000	0.000
360	A	368	THR	0	-0.001	-0.034	7.957	-1.869	-1.869	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.797	-0.910	10.242	3.800	3.800	0.000	0.000	0.000	0.000
362	A	370	SER	0	-0.030	-0.005	7.264	-0.631	-0.631	0.000	0.000	0.000	0.000
364	A	372	PHE	0	0.051	0.009	7.124	-0.816	-0.816	0.000	0.000	0.000	0.000
365	A	373	ASP	-1	-0.870	-0.940	10.745	1.768	1.768	0.000	0.000	0.000	0.000
367	A	375	VAL	0	-0.029	-0.019	8.948	-0.902	-0.902	0.000	0.000	0.000	0.000
368	A	376	ILE	0	0.024	0.016	10.775	-0.764	-0.764	0.000	0.000	0.000	0.000
369	A	377	THR	0	0.016	0.006	11.720	-0.637	-0.637	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.091	-0.056	10.682	-0.577	-0.577	0.000	0.000	0.000	0.000
371	A	379	LEU	0	-0.026	-0.017	12.772	-0.367	-0.367	0.000	0.000	0.000	0.000
372	A	380	HIS	0	0.067	0.022	15.860	-0.307	-0.307	0.000	0.000	0.000	0.000
373	A	381	GLN	0	-0.095	-0.047	13.929	-0.483	-0.483	0.000	0.000	0.000	0.000
374	A	382	ILE	0	-0.079	-0.039	16.788	-0.270	-0.270	0.000	0.000	0.000	0.000
375	A	383	ALA	0	-0.030	-0.002	18.821	0.009	0.009	0.000	0.000	0.000	0.000
376	A	384	GLY	-1	-0.938	-0.950	21.386	-0.072	-0.072	0.000	0.000	0.000	0.000

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