FMO DATABASE

FMODB ID: 6ZRKZ

Calculation Name: 1IBJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | sulfate ion | carbonate ion

Ligand 3-letter code: PLP | SO4 | CO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IBJ

Chain ID: A

ChEMBL ID:

UniProt ID: P53780

Base Structure: X-ray

Registration Date: 2025-10-03

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	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6060443.776821
FMO2-HF: Nuclear repulsion	5915534.465687
FMO2-HF: Total energy	-144909.311134
FMO2-MP2: Total energy	-145330.443953

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:85:ALA)

Summations of interaction energy for fragment #1(A:85:ALA)

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.
42.731	44.218	0.002	-0.492	-0.998	0.001

Interaction energy analysis for fragmet #1(A:85:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.927

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	87	VAL	0	0.062	0.031	3.848	0.828	1.812	-0.012	-0.402	-0.570	0.001
5	A	89	THR	0	-0.003	-0.001	3.263	0.551	0.901	0.015	-0.076	-0.290	0.000
6	A	90	LEU	0	-0.023	-0.006	4.557	1.493	1.646	-0.001	-0.014	-0.138	0.000
4	A	88	SER	0	0.057	0.020	6.647	0.587	0.587	0.000	0.000	0.000	0.000
7	A	91	LEU	0	-0.026	-0.008	5.425	3.488	3.488	0.000	0.000	0.000	0.000
8	A	92	VAL	0	0.007	0.003	8.030	2.556	2.556	0.000	0.000	0.000	0.000
9	A	93	ASN	0	-0.081	-0.037	6.608	1.603	1.603	0.000	0.000	0.000	0.000
10	A	94	LEU	0	0.017	0.016	8.633	0.928	0.928	0.000	0.000	0.000	0.000
11	A	95	ASP	-1	-0.834	-0.892	10.685	-22.580	-22.580	0.000	0.000	0.000	0.000
12	A	96	ASN	0	0.003	0.014	12.474	0.981	0.981	0.000	0.000	0.000	0.000
13	A	97	LYS	1	0.925	0.932	12.605	21.475	21.475	0.000	0.000	0.000	0.000
14	A	98	PHE	0	0.003	0.003	17.656	0.446	0.446	0.000	0.000	0.000	0.000
15	A	99	ASP	-1	-0.847	-0.930	19.958	-12.571	-12.571	0.000	0.000	0.000	0.000
16	A	100	PRO	0	-0.037	-0.017	21.325	-0.296	-0.296	0.000	0.000	0.000	0.000
17	A	101	PHE	0	-0.049	-0.029	23.069	0.360	0.360	0.000	0.000	0.000	0.000
18	A	102	ASP	-1	-0.931	-0.941	18.187	-15.317	-15.317	0.000	0.000	0.000	0.000
19	A	103	ALA	0	-0.002	0.005	19.001	-0.215	-0.215	0.000	0.000	0.000	0.000
20	A	104	MET	0	-0.023	-0.030	14.613	-0.722	-0.722	0.000	0.000	0.000	0.000
21	A	105	SER	0	-0.076	-0.044	16.815	-0.737	-0.737	0.000	0.000	0.000	0.000
22	A	106	THR	0	-0.006	-0.019	16.953	0.265	0.265	0.000	0.000	0.000	0.000
23	A	107	PRO	0	0.024	0.016	19.168	0.476	0.476	0.000	0.000	0.000	0.000
24	A	108	LEU	0	-0.003	0.010	22.860	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	109	TYR	0	0.035	0.017	24.179	0.679	0.679	0.000	0.000	0.000	0.000
26	A	110	GLN	0	0.003	-0.001	27.095	-0.213	-0.213	0.000	0.000	0.000	0.000
27	A	111	THR	0	-0.008	-0.013	29.841	0.459	0.459	0.000	0.000	0.000	0.000
28	A	112	ALA	0	0.011	0.024	31.655	-0.221	-0.221	0.000	0.000	0.000	0.000
29	A	113	THR	0	0.011	-0.001	33.521	-0.154	-0.154	0.000	0.000	0.000	0.000
30	A	114	PHE	0	0.000	0.015	27.934	-0.147	-0.147	0.000	0.000	0.000	0.000
31	A	115	LYS	1	0.934	0.967	33.454	8.581	8.581	0.000	0.000	0.000	0.000
32	A	116	GLN	0	0.020	0.002	33.471	-0.318	-0.318	0.000	0.000	0.000	0.000
33	A	117	PRO	0	-0.014	0.003	34.250	0.150	0.150	0.000	0.000	0.000	0.000
34	A	118	SER	0	-0.032	-0.063	36.647	0.210	0.210	0.000	0.000	0.000	0.000
35	A	119	ALA	0	-0.020	-0.011	40.014	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	120	ILE	0	-0.044	-0.017	40.913	0.113	0.113	0.000	0.000	0.000	0.000
37	A	121	GLU	-1	-0.865	-0.880	35.752	-8.239	-8.239	0.000	0.000	0.000	0.000
38	A	122	ASN	0	0.025	0.000	33.194	0.228	0.228	0.000	0.000	0.000	0.000
39	A	123	GLY	0	0.002	-0.003	31.906	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	124	PRO	0	-0.062	-0.041	26.223	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	125	TYR	0	-0.056	-0.044	22.705	-0.243	-0.243	0.000	0.000	0.000	0.000
42	A	126	ASP	-1	-0.839	-0.902	29.339	-9.248	-9.248	0.000	0.000	0.000	0.000
43	A	127	TYR	0	-0.012	-0.026	31.662	0.267	0.267	0.000	0.000	0.000	0.000
44	A	128	THR	0	0.035	0.002	28.470	-0.377	-0.377	0.000	0.000	0.000	0.000
45	A	129	ARG	1	0.865	0.938	28.830	8.526	8.526	0.000	0.000	0.000	0.000
46	A	130	SER	0	0.019	0.005	29.797	0.029	0.029	0.000	0.000	0.000	0.000
47	A	131	GLY	0	0.026	0.019	25.874	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	132	ASN	0	-0.038	-0.046	24.502	0.035	0.035	0.000	0.000	0.000	0.000
49	A	133	PRO	0	0.052	0.057	22.071	-0.467	-0.467	0.000	0.000	0.000	0.000
50	A	134	THR	0	-0.001	-0.007	20.530	-0.535	-0.535	0.000	0.000	0.000	0.000
51	A	135	ARG	1	0.827	0.917	20.387	11.341	11.341	0.000	0.000	0.000	0.000
52	A	136	ASP	-1	-0.769	-0.874	19.620	-14.091	-14.091	0.000	0.000	0.000	0.000
53	A	137	ALA	0	-0.024	-0.012	16.259	-1.081	-1.081	0.000	0.000	0.000	0.000
54	A	138	LEU	0	-0.033	-0.009	15.066	-1.318	-1.318	0.000	0.000	0.000	0.000
55	A	139	GLU	-1	-0.761	-0.890	15.621	-14.772	-14.772	0.000	0.000	0.000	0.000
56	A	140	SER	0	-0.005	-0.002	13.223	-1.452	-1.452	0.000	0.000	0.000	0.000
57	A	141	LEU	0	-0.033	-0.020	9.654	-1.782	-1.782	0.000	0.000	0.000	0.000
58	A	142	LEU	0	0.034	-0.008	11.233	-1.686	-1.686	0.000	0.000	0.000	0.000
59	A	143	ALA	0	0.005	0.009	13.477	-0.403	-0.403	0.000	0.000	0.000	0.000
60	A	144	LYS	1	0.849	0.922	7.899	25.349	25.349	0.000	0.000	0.000	0.000
61	A	145	LEU	0	-0.051	-0.017	8.912	-2.831	-2.831	0.000	0.000	0.000	0.000
62	A	146	ASP	-1	-0.817	-0.917	10.386	-20.759	-20.759	0.000	0.000	0.000	0.000
63	A	147	LYS	1	0.904	0.964	7.860	33.660	33.660	0.000	0.000	0.000	0.000
64	A	148	ALA	0	0.001	0.016	12.438	1.318	1.318	0.000	0.000	0.000	0.000
65	A	149	ASP	-1	-0.833	-0.890	14.420	-18.088	-18.088	0.000	0.000	0.000	0.000
66	A	150	ARG	1	0.898	0.944	16.469	13.478	13.478	0.000	0.000	0.000	0.000
67	A	151	ALA	0	0.006	0.002	16.749	0.080	0.080	0.000	0.000	0.000	0.000
68	A	152	PHE	0	-0.010	0.004	18.580	0.233	0.233	0.000	0.000	0.000	0.000
69	A	153	CYS	0	-0.042	-0.019	20.058	-0.198	-0.198	0.000	0.000	0.000	0.000
70	A	154	PHE	0	0.047	0.003	22.675	0.492	0.492	0.000	0.000	0.000	0.000
71	A	155	THR	0	0.036	0.006	26.171	-0.268	-0.268	0.000	0.000	0.000	0.000
72	A	156	SER	0	0.043	0.017	28.149	0.099	0.099	0.000	0.000	0.000	0.000
73	A	157	GLY	0	0.055	0.006	26.661	-0.164	-0.164	0.000	0.000	0.000	0.000
74	A	158	MET	0	-0.015	0.004	27.578	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	159	ALA	0	0.016	0.016	29.647	0.169	0.169	0.000	0.000	0.000	0.000
76	A	160	ALA	0	0.035	0.025	25.563	0.046	0.046	0.000	0.000	0.000	0.000
77	A	161	LEU	0	0.023	-0.003	27.564	0.034	0.034	0.000	0.000	0.000	0.000
78	A	162	SER	0	-0.033	-0.009	29.664	0.337	0.337	0.000	0.000	0.000	0.000
79	A	163	ALA	0	0.022	0.013	28.659	0.200	0.200	0.000	0.000	0.000	0.000
80	A	164	VAL	0	0.000	-0.014	26.869	0.086	0.086	0.000	0.000	0.000	0.000
81	A	165	THR	0	-0.017	-0.008	29.766	0.260	0.260	0.000	0.000	0.000	0.000
82	A	166	HIS	1	0.816	0.899	33.171	9.170	9.170	0.000	0.000	0.000	0.000
83	A	167	LEU	0	0.013	0.016	28.589	0.073	0.073	0.000	0.000	0.000	0.000
84	A	168	ILE	0	-0.085	-0.032	32.955	0.104	0.104	0.000	0.000	0.000	0.000
85	A	169	LYS	1	0.827	0.898	35.463	8.906	8.906	0.000	0.000	0.000	0.000
86	A	170	ASN	0	0.012	-0.001	39.665	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	171	GLY	0	-0.005	-0.003	43.357	0.075	0.075	0.000	0.000	0.000	0.000
88	A	172	GLU	-1	-0.822	-0.878	37.524	-8.599	-8.599	0.000	0.000	0.000	0.000
89	A	173	GLU	-1	-0.793	-0.886	39.228	-7.908	-7.908	0.000	0.000	0.000	0.000
90	A	174	ILE	0	-0.009	-0.005	34.583	-0.295	-0.295	0.000	0.000	0.000	0.000
91	A	175	VAL	0	0.027	0.020	34.695	0.238	0.238	0.000	0.000	0.000	0.000
92	A	176	ALA	0	-0.010	-0.018	33.655	-0.375	-0.375	0.000	0.000	0.000	0.000
93	A	177	GLY	0	0.049	0.031	33.205	0.247	0.247	0.000	0.000	0.000	0.000
94	A	178	ASP	-1	-0.909	-0.977	34.492	-8.145	-8.145	0.000	0.000	0.000	0.000
95	A	179	ASP	-1	-0.970	-1.000	32.153	-9.843	-9.843	0.000	0.000	0.000	0.000
96	A	180	VAL	0	0.021	0.037	31.775	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	181	TYR	0	0.000	-0.007	31.161	0.402	0.402	0.000	0.000	0.000	0.000
98	A	182	GLY	0	0.053	0.018	33.187	0.120	0.120	0.000	0.000	0.000	0.000
99	A	183	GLY	0	-0.035	-0.022	34.423	0.217	0.217	0.000	0.000	0.000	0.000
100	A	184	SER	0	0.053	0.004	31.203	0.147	0.147	0.000	0.000	0.000	0.000
101	A	185	ASP	-1	-0.859	-0.896	34.218	-8.059	-8.059	0.000	0.000	0.000	0.000
102	A	186	ARG	1	0.977	1.001	37.508	8.209	8.209	0.000	0.000	0.000	0.000
103	A	187	LEU	0	-0.015	-0.009	33.851	0.189	0.189	0.000	0.000	0.000	0.000
104	A	188	LEU	0	0.013	-0.001	34.528	0.179	0.179	0.000	0.000	0.000	0.000
105	A	189	SER	0	0.032	0.013	38.359	0.217	0.217	0.000	0.000	0.000	0.000
106	A	190	GLN	0	-0.024	-0.019	41.490	0.252	0.252	0.000	0.000	0.000	0.000
107	A	191	VAL	0	-0.062	-0.024	38.914	0.154	0.154	0.000	0.000	0.000	0.000
108	A	192	VAL	0	0.034	0.021	37.169	0.080	0.080	0.000	0.000	0.000	0.000
109	A	193	PRO	0	0.047	0.023	40.001	0.073	0.073	0.000	0.000	0.000	0.000
110	A	194	ARG	1	0.841	0.918	43.392	7.355	7.355	0.000	0.000	0.000	0.000
111	A	195	SER	0	-0.026	-0.003	40.974	0.062	0.062	0.000	0.000	0.000	0.000
112	A	196	GLY	0	0.020	0.001	43.048	0.008	0.008	0.000	0.000	0.000	0.000
113	A	197	VAL	0	-0.055	-0.005	38.424	0.028	0.028	0.000	0.000	0.000	0.000
114	A	198	VAL	0	0.010	-0.001	41.874	0.086	0.086	0.000	0.000	0.000	0.000
115	A	199	VAL	0	-0.016	-0.015	38.548	-0.252	-0.252	0.000	0.000	0.000	0.000
116	A	200	LYS	1	0.834	0.924	39.465	7.995	7.995	0.000	0.000	0.000	0.000
117	A	201	ARG	1	0.795	0.889	37.314	8.268	8.268	0.000	0.000	0.000	0.000
118	A	202	VAL	0	0.091	0.048	36.461	0.170	0.170	0.000	0.000	0.000	0.000
119	A	203	ASN	0	0.058	0.051	36.034	-0.518	-0.518	0.000	0.000	0.000	0.000
120	A	204	THR	0	-0.002	-0.023	31.355	0.053	0.053	0.000	0.000	0.000	0.000
121	A	205	THR	0	-0.077	-0.052	31.883	-0.181	-0.181	0.000	0.000	0.000	0.000
122	A	206	LYS	1	0.830	0.927	33.323	7.983	7.983	0.000	0.000	0.000	0.000
123	A	207	LEU	0	0.044	0.003	31.234	0.029	0.029	0.000	0.000	0.000	0.000
124	A	208	ASP	-1	-0.870	-0.931	35.195	-8.264	-8.264	0.000	0.000	0.000	0.000
125	A	209	GLU	-1	-0.814	-0.913	38.336	-7.954	-7.954	0.000	0.000	0.000	0.000
126	A	210	VAL	0	-0.024	-0.014	32.858	0.023	0.023	0.000	0.000	0.000	0.000
127	A	211	ALA	0	-0.007	-0.009	36.248	0.022	0.022	0.000	0.000	0.000	0.000
128	A	212	ALA	0	-0.031	-0.008	37.765	0.129	0.129	0.000	0.000	0.000	0.000
129	A	213	ALA	0	-0.038	-0.007	38.152	0.164	0.164	0.000	0.000	0.000	0.000
130	A	214	ILE	0	-0.036	-0.024	33.625	0.053	0.053	0.000	0.000	0.000	0.000
131	A	215	GLY	0	0.038	0.026	37.928	0.127	0.127	0.000	0.000	0.000	0.000
132	A	216	PRO	0	0.015	-0.005	38.928	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	217	GLN	0	0.028	0.007	40.021	-0.187	-0.187	0.000	0.000	0.000	0.000
134	A	218	THR	0	-0.035	-0.021	34.967	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	219	LYS	1	0.861	0.929	34.638	8.455	8.455	0.000	0.000	0.000	0.000
136	A	220	LEU	0	-0.032	-0.009	29.400	-0.333	-0.333	0.000	0.000	0.000	0.000
137	A	221	VAL	0	0.034	0.023	30.317	0.318	0.318	0.000	0.000	0.000	0.000
138	A	222	TRP	0	-0.009	-0.015	29.502	-0.360	-0.360	0.000	0.000	0.000	0.000
139	A	223	LEU	0	0.019	-0.007	26.488	0.280	0.280	0.000	0.000	0.000	0.000
140	A	224	GLU	-1	-0.857	-0.927	26.912	-11.041	-11.041	0.000	0.000	0.000	0.000
141	A	225	SER	0	0.013	0.007	25.112	0.487	0.487	0.000	0.000	0.000	0.000
142	A	226	PRO	0	-0.020	-0.010	23.859	-0.563	-0.563	0.000	0.000	0.000	0.000
143	A	227	THR	0	-0.001	0.022	27.066	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	228	ASN	0	0.020	0.022	29.516	0.356	0.356	0.000	0.000	0.000	0.000
145	A	229	PRO	0	0.009	-0.005	32.037	0.232	0.232	0.000	0.000	0.000	0.000
146	A	230	ARG	1	0.870	0.906	33.080	8.585	8.585	0.000	0.000	0.000	0.000
147	A	231	GLN	0	0.034	0.017	27.618	-0.163	-0.163	0.000	0.000	0.000	0.000
148	A	232	GLN	0	0.007	0.028	30.252	0.200	0.200	0.000	0.000	0.000	0.000
149	A	233	ILE	0	0.021	0.007	26.111	-0.323	-0.323	0.000	0.000	0.000	0.000
150	A	234	SER	0	0.063	0.042	27.787	0.497	0.497	0.000	0.000	0.000	0.000
151	A	235	ASP	-1	-0.803	-0.893	26.289	-12.546	-12.546	0.000	0.000	0.000	0.000
152	A	236	ILE	0	0.034	0.007	22.111	0.237	0.237	0.000	0.000	0.000	0.000
153	A	237	ARG	1	0.877	0.951	18.583	15.493	15.493	0.000	0.000	0.000	0.000
154	A	238	LYS	1	0.909	0.937	24.609	11.310	11.310	0.000	0.000	0.000	0.000
155	A	239	ILE	0	0.006	0.007	28.056	0.331	0.331	0.000	0.000	0.000	0.000
156	A	240	SER	0	-0.022	-0.022	25.060	0.203	0.203	0.000	0.000	0.000	0.000
157	A	241	GLU	-1	-0.944	-0.961	27.130	-10.893	-10.893	0.000	0.000	0.000	0.000
158	A	242	MET	0	-0.030	-0.015	28.823	0.334	0.334	0.000	0.000	0.000	0.000
159	A	243	ALA	0	0.021	0.010	29.449	0.271	0.271	0.000	0.000	0.000	0.000
160	A	244	HIS	1	0.794	0.882	24.803	12.135	12.135	0.000	0.000	0.000	0.000
161	A	245	ALA	0	-0.003	0.009	30.288	0.149	0.149	0.000	0.000	0.000	0.000
162	A	246	GLN	0	-0.010	0.002	33.254	0.373	0.373	0.000	0.000	0.000	0.000
163	A	247	GLY	0	-0.047	-0.012	32.913	0.178	0.178	0.000	0.000	0.000	0.000
164	A	248	ALA	0	-0.056	-0.017	32.442	0.013	0.013	0.000	0.000	0.000	0.000
165	A	249	LEU	0	-0.004	-0.008	27.495	-0.365	-0.365	0.000	0.000	0.000	0.000
166	A	250	VAL	0	-0.010	-0.011	25.380	0.295	0.295	0.000	0.000	0.000	0.000
167	A	251	LEU	0	-0.014	-0.004	24.986	-0.503	-0.503	0.000	0.000	0.000	0.000
168	A	252	VAL	0	0.006	-0.004	22.603	0.267	0.267	0.000	0.000	0.000	0.000
169	A	253	ASP	-1	-0.811	-0.867	23.479	-12.913	-12.913	0.000	0.000	0.000	0.000
170	A	254	ASN	0	0.029	-0.013	17.586	0.412	0.412	0.000	0.000	0.000	0.000
171	A	255	SER	0	-0.027	-0.060	20.995	-0.644	-0.644	0.000	0.000	0.000	0.000
172	A	256	ILE	0	-0.062	-0.028	22.408	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	257	MET	0	-0.031	0.016	19.019	0.122	0.122	0.000	0.000	0.000	0.000
174	A	258	SER	0	0.008	-0.008	16.957	-1.231	-1.231	0.000	0.000	0.000	0.000
175	A	259	PRO	0	0.063	0.016	12.467	-0.427	-0.427	0.000	0.000	0.000	0.000
176	A	260	VAL	0	-0.059	-0.026	11.198	-2.093	-2.093	0.000	0.000	0.000	0.000
177	A	261	LEU	0	-0.068	-0.021	12.999	-0.668	-0.668	0.000	0.000	0.000	0.000
178	A	262	SER	0	0.020	0.007	15.584	0.297	0.297	0.000	0.000	0.000	0.000
179	A	263	ARG	1	0.859	0.922	9.945	27.786	27.786	0.000	0.000	0.000	0.000
180	A	264	PRO	0	0.056	0.015	15.229	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	265	LEU	0	0.006	0.027	16.337	0.615	0.615	0.000	0.000	0.000	0.000
182	A	266	GLU	-1	-0.864	-0.919	11.385	-26.637	-26.637	0.000	0.000	0.000	0.000
183	A	267	LEU	0	-0.097	-0.040	16.357	0.249	0.249	0.000	0.000	0.000	0.000
184	A	268	GLY	0	0.042	0.024	19.735	0.789	0.789	0.000	0.000	0.000	0.000
185	A	269	ALA	0	0.006	0.016	21.231	0.665	0.665	0.000	0.000	0.000	0.000
186	A	270	ASP	-1	-0.805	-0.909	21.280	-13.038	-13.038	0.000	0.000	0.000	0.000
187	A	271	ILE	0	-0.027	-0.026	22.165	-0.314	-0.314	0.000	0.000	0.000	0.000
188	A	272	VAL	0	0.016	0.022	18.513	0.282	0.282	0.000	0.000	0.000	0.000
189	A	273	MET	0	-0.045	0.008	21.121	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	274	HIS	0	-0.012	-0.031	16.973	0.330	0.330	0.000	0.000	0.000	0.000
191	A	275	SER	0	0.006	-0.008	21.844	0.451	0.451	0.000	0.000	0.000	0.000
192	A	276	ALA	0	0.039	0.004	21.049	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	277	THR	0	0.000	0.000	22.302	-0.272	-0.272	0.000	0.000	0.000	0.000
194	A	278	LYS	1	0.879	0.957	23.328	11.879	11.879	0.000	0.000	0.000	0.000
195	A	279	PHE	0	0.040	0.034	18.976	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	280	ILE	0	-0.021	0.004	17.145	-0.596	-0.596	0.000	0.000	0.000	0.000
197	A	281	ALA	0	0.059	0.028	18.517	-0.458	-0.458	0.000	0.000	0.000	0.000
198	A	282	GLY	0	0.006	0.004	21.087	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	283	HIS	0	-0.059	-0.046	19.970	0.184	0.184	0.000	0.000	0.000	0.000
200	A	284	SER	0	-0.023	-0.015	24.810	0.272	0.272	0.000	0.000	0.000	0.000
201	A	285	ASP	-1	-0.867	-0.928	25.446	-11.599	-11.599	0.000	0.000	0.000	0.000
202	A	286	VAL	0	-0.015	0.004	23.718	0.210	0.210	0.000	0.000	0.000	0.000
203	A	287	MET	0	-0.042	-0.019	26.738	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	288	ALA	0	0.069	0.017	23.649	-0.107	-0.107	0.000	0.000	0.000	0.000
205	A	289	GLY	0	-0.097	-0.038	24.317	0.051	0.051	0.000	0.000	0.000	0.000
206	A	290	VAL	0	-0.016	-0.005	18.274	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	291	LEU	0	-0.021	0.004	21.767	0.231	0.231	0.000	0.000	0.000	0.000
208	A	292	ALA	0	0.013	0.002	16.923	-0.417	-0.417	0.000	0.000	0.000	0.000
209	A	293	VAL	0	0.010	0.004	18.928	0.349	0.349	0.000	0.000	0.000	0.000
210	A	294	LYS	1	0.847	0.912	15.769	17.737	17.737	0.000	0.000	0.000	0.000
211	A	295	GLY	0	0.061	0.022	20.643	0.794	0.794	0.000	0.000	0.000	0.000
212	A	296	GLU	-1	-0.815	-0.937	20.793	-13.753	-13.753	0.000	0.000	0.000	0.000
213	A	297	LYS	1	0.817	0.910	23.670	10.131	10.131	0.000	0.000	0.000	0.000
214	A	298	LEU	0	0.050	0.031	24.622	0.302	0.302	0.000	0.000	0.000	0.000
215	A	299	ALA	0	0.023	0.007	22.287	0.178	0.178	0.000	0.000	0.000	0.000
216	A	300	LYS	1	0.809	0.897	24.236	12.217	12.217	0.000	0.000	0.000	0.000
217	A	301	GLU	-1	-0.790	-0.878	27.262	-9.629	-9.629	0.000	0.000	0.000	0.000
218	A	302	VAL	0	0.026	0.013	24.704	0.238	0.238	0.000	0.000	0.000	0.000
219	A	303	TYR	0	-0.056	-0.031	25.350	0.216	0.216	0.000	0.000	0.000	0.000
220	A	304	PHE	0	0.007	0.005	27.044	0.256	0.256	0.000	0.000	0.000	0.000
221	A	305	LEU	0	0.005	0.019	30.252	0.314	0.314	0.000	0.000	0.000	0.000
222	A	306	GLN	0	-0.060	-0.042	23.872	0.292	0.292	0.000	0.000	0.000	0.000
223	A	307	ASN	0	0.002	0.013	29.156	0.117	0.117	0.000	0.000	0.000	0.000
224	A	308	SER	0	-0.055	-0.049	31.120	0.331	0.331	0.000	0.000	0.000	0.000
225	A	309	GLU	-1	-0.895	-0.940	32.233	-9.262	-9.262	0.000	0.000	0.000	0.000
226	A	310	GLY	0	-0.028	-0.012	32.756	0.108	0.108	0.000	0.000	0.000	0.000
227	A	311	SER	0	0.005	0.011	30.653	0.057	0.057	0.000	0.000	0.000	0.000
228	A	312	GLY	0	-0.002	0.003	27.085	-0.329	-0.329	0.000	0.000	0.000	0.000
229	A	313	LEU	0	-0.083	-0.036	22.950	0.277	0.277	0.000	0.000	0.000	0.000
230	A	314	ALA	0	0.077	0.042	26.523	-0.055	-0.055	0.000	0.000	0.000	0.000
231	A	315	PRO	0	0.037	0.015	25.244	-0.420	-0.420	0.000	0.000	0.000	0.000
232	A	316	PHE	0	0.054	0.020	24.560	-0.518	-0.518	0.000	0.000	0.000	0.000
233	A	317	ASP	-1	-0.817	-0.911	24.926	-11.251	-11.251	0.000	0.000	0.000	0.000
234	A	318	CYS	0	-0.048	-0.021	21.407	-0.626	-0.626	0.000	0.000	0.000	0.000
235	A	319	TRP	0	0.023	0.011	20.314	-0.702	-0.702	0.000	0.000	0.000	0.000
236	A	320	LEU	0	0.014	0.009	20.529	-0.610	-0.610	0.000	0.000	0.000	0.000
237	A	321	CYS	0	-0.059	-0.024	19.321	-0.431	-0.431	0.000	0.000	0.000	0.000
238	A	322	LEU	0	-0.009	-0.007	15.371	-0.996	-0.996	0.000	0.000	0.000	0.000
239	A	323	ARG	1	0.941	0.975	15.899	12.056	12.056	0.000	0.000	0.000	0.000
240	A	324	GLY	0	0.004	0.005	17.458	-0.415	-0.415	0.000	0.000	0.000	0.000
241	A	325	ILE	0	0.007	0.016	13.431	-0.522	-0.522	0.000	0.000	0.000	0.000
242	A	326	LYS	1	0.923	0.966	12.446	18.195	18.195	0.000	0.000	0.000	0.000
243	A	327	THR	0	0.030	0.020	12.699	-1.116	-1.116	0.000	0.000	0.000	0.000
244	A	328	MET	0	-0.014	0.013	13.755	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	329	ALA	0	-0.015	-0.017	11.351	0.434	0.434	0.000	0.000	0.000	0.000
246	A	330	LEU	0	0.038	0.026	13.429	0.647	0.647	0.000	0.000	0.000	0.000
247	A	331	ARG	1	0.784	0.881	15.571	17.226	17.226	0.000	0.000	0.000	0.000
248	A	332	ILE	0	0.034	0.007	16.457	0.717	0.717	0.000	0.000	0.000	0.000
249	A	333	GLU	-1	-0.976	-0.981	14.655	-20.270	-20.270	0.000	0.000	0.000	0.000
250	A	334	LYS	1	0.875	0.934	17.673	13.573	13.573	0.000	0.000	0.000	0.000
251	A	335	GLN	0	-0.016	-0.019	20.936	0.051	0.051	0.000	0.000	0.000	0.000
252	A	336	GLN	0	0.021	0.004	18.022	0.890	0.890	0.000	0.000	0.000	0.000
253	A	337	GLU	-1	-0.803	-0.896	21.452	-12.988	-12.988	0.000	0.000	0.000	0.000
254	A	338	ASN	0	-0.061	-0.045	23.220	0.535	0.535	0.000	0.000	0.000	0.000
255	A	339	ALA	0	-0.003	-0.007	25.391	0.510	0.510	0.000	0.000	0.000	0.000
256	A	340	ARG	1	0.853	0.933	23.791	13.214	13.214	0.000	0.000	0.000	0.000
257	A	341	LYS	1	0.934	0.975	25.540	12.656	12.656	0.000	0.000	0.000	0.000
258	A	342	ILE	0	0.025	0.018	29.488	0.410	0.410	0.000	0.000	0.000	0.000
259	A	343	ALA	0	0.001	0.000	29.898	0.390	0.390	0.000	0.000	0.000	0.000
260	A	344	MET	0	-0.032	-0.018	30.302	0.193	0.193	0.000	0.000	0.000	0.000
261	A	345	TYR	0	-0.014	-0.028	32.701	0.292	0.292	0.000	0.000	0.000	0.000
262	A	346	LEU	0	-0.001	-0.009	34.161	0.271	0.271	0.000	0.000	0.000	0.000
263	A	347	SER	0	-0.039	-0.030	34.685	0.187	0.187	0.000	0.000	0.000	0.000
264	A	348	SER	0	-0.059	-0.018	36.674	0.184	0.184	0.000	0.000	0.000	0.000
265	A	349	HIS	0	0.023	0.023	38.998	0.304	0.304	0.000	0.000	0.000	0.000
266	A	350	PRO	0	-0.009	-0.015	41.300	0.060	0.060	0.000	0.000	0.000	0.000
267	A	351	ARG	1	0.918	0.974	44.049	7.032	7.032	0.000	0.000	0.000	0.000
268	A	352	VAL	0	-0.025	-0.011	38.692	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	353	LYS	1	0.931	0.969	42.157	7.077	7.077	0.000	0.000	0.000	0.000
270	A	354	LYS	1	0.919	0.961	37.121	8.642	8.642	0.000	0.000	0.000	0.000
271	A	355	VAL	0	0.034	0.025	33.128	0.022	0.022	0.000	0.000	0.000	0.000
272	A	356	TYR	0	-0.072	-0.030	33.338	0.026	0.026	0.000	0.000	0.000	0.000
273	A	357	TYR	0	0.035	-0.025	24.253	-0.095	-0.095	0.000	0.000	0.000	0.000
274	A	358	ALA	0	0.014	0.016	25.672	0.083	0.083	0.000	0.000	0.000	0.000
275	A	359	GLY	0	-0.002	-0.001	25.158	-0.339	-0.339	0.000	0.000	0.000	0.000
276	A	360	LEU	0	-0.028	-0.013	25.972	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	361	PRO	0	-0.001	-0.004	29.114	-0.072	-0.072	0.000	0.000	0.000	0.000
278	A	362	ASP	-1	-0.865	-0.931	30.006	-9.053	-9.053	0.000	0.000	0.000	0.000
279	A	363	HIS	0	-0.085	-0.033	29.594	0.404	0.404	0.000	0.000	0.000	0.000
280	A	364	PRO	0	-0.021	-0.030	30.938	-0.258	-0.258	0.000	0.000	0.000	0.000
281	A	365	GLY	0	0.045	0.024	29.785	-0.085	-0.085	0.000	0.000	0.000	0.000
282	A	366	HIS	0	0.008	0.008	25.060	-0.436	-0.436	0.000	0.000	0.000	0.000
283	A	367	HIS	0	0.037	0.012	25.201	-0.375	-0.375	0.000	0.000	0.000	0.000
284	A	368	LEU	0	0.029	0.019	24.412	-0.488	-0.488	0.000	0.000	0.000	0.000
285	A	369	HIS	0	-0.008	-0.009	21.775	-0.181	-0.181	0.000	0.000	0.000	0.000
286	A	370	PHE	0	0.000	-0.007	19.631	-0.784	-0.784	0.000	0.000	0.000	0.000
287	A	371	SER	0	-0.073	-0.028	19.694	-0.819	-0.819	0.000	0.000	0.000	0.000
288	A	372	GLN	0	-0.041	-0.037	18.908	-0.569	-0.569	0.000	0.000	0.000	0.000
289	A	373	ALA	0	0.017	0.015	17.432	-0.549	-0.549	0.000	0.000	0.000	0.000
290	A	374	LYS	1	0.874	0.934	10.506	26.091	26.091	0.000	0.000	0.000	0.000
291	A	375	GLY	0	0.021	0.003	16.173	-0.393	-0.393	0.000	0.000	0.000	0.000
292	A	376	ALA	0	0.032	0.026	19.158	0.240	0.240	0.000	0.000	0.000	0.000
293	A	377	GLY	0	0.051	0.040	21.147	0.489	0.489	0.000	0.000	0.000	0.000
294	A	378	SER	0	-0.008	-0.014	22.156	0.225	0.225	0.000	0.000	0.000	0.000
295	A	379	VAL	0	-0.023	-0.009	24.641	0.498	0.498	0.000	0.000	0.000	0.000
296	A	380	PHE	0	0.033	0.021	27.719	-0.185	-0.185	0.000	0.000	0.000	0.000
297	A	381	SER	0	-0.014	-0.018	30.669	0.277	0.277	0.000	0.000	0.000	0.000
298	A	382	PHE	0	0.013	0.007	34.486	-0.113	-0.113	0.000	0.000	0.000	0.000
299	A	383	ILE	0	-0.010	0.004	37.644	0.087	0.087	0.000	0.000	0.000	0.000
300	A	384	THR	0	0.076	0.023	41.402	0.035	0.035	0.000	0.000	0.000	0.000
301	A	385	GLY	0	-0.056	-0.026	44.217	0.137	0.137	0.000	0.000	0.000	0.000
302	A	386	SER	0	0.010	0.013	46.705	0.193	0.193	0.000	0.000	0.000	0.000
303	A	387	VAL	0	0.024	-0.003	46.771	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	388	ALA	0	-0.012	0.006	47.372	-0.077	-0.077	0.000	0.000	0.000	0.000
305	A	389	LEU	0	0.037	0.034	44.952	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	390	SER	0	-0.030	-0.053	43.062	-0.107	-0.107	0.000	0.000	0.000	0.000
307	A	391	LYS	1	0.956	0.980	43.044	6.428	6.428	0.000	0.000	0.000	0.000
308	A	392	HIS	0	0.014	0.023	44.424	-0.044	-0.044	0.000	0.000	0.000	0.000
309	A	393	LEU	0	-0.002	-0.003	40.728	-0.083	-0.083	0.000	0.000	0.000	0.000
310	A	394	VAL	0	-0.055	-0.025	39.601	-0.206	-0.206	0.000	0.000	0.000	0.000
311	A	395	GLU	-1	-0.959	-0.990	40.860	-7.068	-7.068	0.000	0.000	0.000	0.000
312	A	396	THR	0	-0.049	-0.020	43.598	0.120	0.120	0.000	0.000	0.000	0.000
313	A	397	THR	0	-0.096	-0.046	38.207	-0.063	-0.063	0.000	0.000	0.000	0.000
314	A	398	LYS	1	0.944	0.960	39.410	7.434	7.434	0.000	0.000	0.000	0.000
315	A	399	TYR	0	-0.128	-0.078	33.936	-0.066	-0.066	0.000	0.000	0.000	0.000
316	A	400	PHE	0	-0.028	-0.006	32.183	-0.425	-0.425	0.000	0.000	0.000	0.000
317	A	401	SER	0	0.001	0.000	33.619	0.239	0.239	0.000	0.000	0.000	0.000
318	A	402	ILE	0	0.039	0.023	35.285	-0.219	-0.219	0.000	0.000	0.000	0.000
319	A	403	ALA	0	-0.012	-0.001	33.780	0.087	0.087	0.000	0.000	0.000	0.000
320	A	404	VAL	0	0.028	0.019	33.957	-0.109	-0.109	0.000	0.000	0.000	0.000
321	A	405	SER	0	-0.090	-0.056	29.146	-0.387	-0.387	0.000	0.000	0.000	0.000
322	A	406	PHE	0	0.052	-0.004	24.470	0.292	0.292	0.000	0.000	0.000	0.000
323	A	407	GLY	0	0.016	-0.001	23.786	-0.158	-0.158	0.000	0.000	0.000	0.000
324	A	408	SER	0	-0.034	0.002	22.833	-0.488	-0.488	0.000	0.000	0.000	0.000
325	A	409	VAL	0	0.023	-0.008	22.381	-0.076	-0.076	0.000	0.000	0.000	0.000
326	A	410	LYS	1	0.859	0.945	24.698	9.753	9.753	0.000	0.000	0.000	0.000
327	A	411	SER	0	0.005	-0.033	28.500	-0.195	-0.195	0.000	0.000	0.000	0.000
328	A	412	LEU	0	-0.062	-0.019	29.714	0.356	0.356	0.000	0.000	0.000	0.000
329	A	413	ILE	0	0.037	0.011	32.270	-0.190	-0.190	0.000	0.000	0.000	0.000
330	A	414	SER	0	-0.002	0.003	35.318	0.079	0.079	0.000	0.000	0.000	0.000
331	A	415	MET	0	0.063	0.039	37.419	0.030	0.030	0.000	0.000	0.000	0.000
332	A	416	PRO	0	-0.058	-0.040	36.065	0.085	0.085	0.000	0.000	0.000	0.000
333	A	417	CYS	-1	-0.688	-0.725	38.498	-7.363	-7.363	0.000	0.000	0.000	0.000
334	A	418	PHE	0	0.047	0.002	42.134	0.080	0.080	0.000	0.000	0.000	0.000
335	A	419	MET	0	-0.008	0.017	38.471	0.054	0.054	0.000	0.000	0.000	0.000
336	A	420	SER	0	-0.061	-0.034	37.023	-0.076	-0.076	0.000	0.000	0.000	0.000
337	A	421	HIS	1	0.857	0.934	39.260	7.315	7.315	0.000	0.000	0.000	0.000
338	A	422	ALA	0	0.039	0.024	42.228	0.164	0.164	0.000	0.000	0.000	0.000
339	A	423	SER	0	-0.027	0.009	45.002	0.201	0.201	0.000	0.000	0.000	0.000
340	A	424	ILE	0	-0.049	-0.031	44.399	0.000	0.000	0.000	0.000	0.000	0.000
341	A	425	PRO	0	0.023	0.002	48.337	0.066	0.066	0.000	0.000	0.000	0.000
342	A	426	ALA	0	0.013	-0.003	50.277	-0.117	-0.117	0.000	0.000	0.000	0.000
343	A	427	GLU	-1	-0.872	-0.922	50.564	-6.231	-6.231	0.000	0.000	0.000	0.000
344	A	428	VAL	0	-0.006	-0.015	47.176	-0.145	-0.145	0.000	0.000	0.000	0.000
345	A	429	ARG	1	0.654	0.758	44.987	6.830	6.830	0.000	0.000	0.000	0.000
346	A	430	GLU	-1	-0.917	-0.959	45.000	-6.887	-6.887	0.000	0.000	0.000	0.000
347	A	431	ALA	0	-0.023	0.000	45.397	-0.104	-0.104	0.000	0.000	0.000	0.000
348	A	432	ARG	1	0.807	0.903	35.124	8.702	8.702	0.000	0.000	0.000	0.000
349	A	433	GLY	0	0.048	0.017	40.519	0.051	0.051	0.000	0.000	0.000	0.000
350	A	434	LEU	0	-0.039	-0.027	39.031	-0.388	-0.388	0.000	0.000	0.000	0.000
351	A	435	THR	0	0.032	0.002	41.080	0.099	0.099	0.000	0.000	0.000	0.000
352	A	436	GLU	0	0.087	-0.005	43.085	-0.092	-0.092	0.000	0.000	0.000	0.000
353	A	437	ASP	-1	-0.784	-0.879	44.399	-7.388	-7.388	0.000	0.000	0.000	0.000
354	A	438	LEU	0	-0.033	0.008	36.979	-0.110	-0.110	0.000	0.000	0.000	0.000
355	A	439	VAL	0	0.035	0.025	37.177	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	440	ARG	1	0.806	0.889	32.000	9.726	9.726	0.000	0.000	0.000	0.000
357	A	441	ILE	0	0.020	0.022	30.783	0.128	0.128	0.000	0.000	0.000	0.000
358	A	442	SER	0	-0.005	-0.006	27.439	-0.461	-0.461	0.000	0.000	0.000	0.000
359	A	443	ALA	0	0.008	0.014	26.492	0.230	0.230	0.000	0.000	0.000	0.000
360	A	444	GLY	0	0.044	0.033	25.646	-0.502	-0.502	0.000	0.000	0.000	0.000
361	A	445	ILE	0	-0.036	-0.041	21.566	-0.320	-0.320	0.000	0.000	0.000	0.000
362	A	446	GLU	-1	-0.727	-0.832	24.656	-11.058	-11.058	0.000	0.000	0.000	0.000
363	A	447	ASP	-1	-0.846	-0.927	27.313	-11.087	-11.087	0.000	0.000	0.000	0.000
364	A	448	VAL	0	-0.021	-0.013	28.029	0.159	0.159	0.000	0.000	0.000	0.000
365	A	449	ASP	-1	-0.880	-0.936	30.000	-9.712	-9.712	0.000	0.000	0.000	0.000
366	A	450	ASP	-1	-0.858	-0.914	32.937	-8.796	-8.796	0.000	0.000	0.000	0.000
367	A	451	LEU	0	-0.065	-0.036	29.443	0.258	0.258	0.000	0.000	0.000	0.000
368	A	452	ILE	0	0.009	-0.005	32.018	0.195	0.195	0.000	0.000	0.000	0.000
369	A	453	SER	0	-0.013	0.006	35.413	0.358	0.358	0.000	0.000	0.000	0.000
370	A	454	ASP	-1	-0.762	-0.878	37.055	-8.141	-8.141	0.000	0.000	0.000	0.000
371	A	455	LEU	0	0.003	-0.003	35.070	0.197	0.197	0.000	0.000	0.000	0.000
372	A	456	ASP	-1	-0.826	-0.874	39.155	-7.409	-7.409	0.000	0.000	0.000	0.000
373	A	457	ILE	0	0.001	-0.007	41.444	0.266	0.266	0.000	0.000	0.000	0.000
374	A	458	ALA	0	0.021	0.034	41.909	0.213	0.213	0.000	0.000	0.000	0.000
375	A	459	PHE	0	-0.011	-0.036	39.530	0.195	0.195	0.000	0.000	0.000	0.000
376	A	460	LYS	1	0.789	0.889	44.408	7.398	7.398	0.000	0.000	0.000	0.000
377	A	461	THR	0	-0.016	-0.019	46.548	0.145	0.145	0.000	0.000	0.000	0.000
378	A	462	PHE	0	-0.020	0.001	47.845	0.083	0.083	0.000	0.000	0.000	0.000
379	A	463	PRO	0	-0.026	-0.021	49.707	0.051	0.051	0.000	0.000	0.000	0.000
380	A	464	LEU	-1	-0.958	-0.961	52.395	-5.783	-5.783	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ALA)