FMO DATABASE

FMODB ID: Z9G8N

Calculation Name: 5UID-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid | pyridoxal-5'-phosphate | sulfate ion

Ligand 3-letter code: LLP | PLP | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UID

Chain ID: A

ChEMBL ID:

UniProt ID: A4KUD2

Base Structure: X-ray

Registration Date: 2025-10-06

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	-5894082.219766
FMO2-HF: Nuclear repulsion	5749965.558796
FMO2-HF: Total energy	-144116.66097
FMO2-MP2: Total energy	-144532.898128

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: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.
-139.994	-138.824	-0.014	-0.509	-0.645	-0.003

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 : 0.838 / q_NPA : 0.903

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	4	ILE	0	0.021	0.033	3.838	4.797	5.923	-0.012	-0.477	-0.636	-0.003
319	A	320	GLY	0	-0.030	-0.004	4.210	-6.850	-6.797	-0.001	-0.022	-0.029	0.000
320	A	321	VAL	0	0.003	-0.004	5.261	-3.240	-3.249	-0.001	-0.010	0.020	0.000
4	A	5	ASN	0	-0.017	-0.020	6.371	2.670	2.670	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.033	0.007	9.246	1.050	1.050	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.007	-0.001	12.803	1.308	1.308	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.041	0.012	9.256	-3.617	-3.617	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.031	0.040	13.584	0.796	0.796	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.012	0.003	15.046	-1.025	-1.025	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.028	0.003	17.246	0.949	0.949	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.026	-0.002	18.258	-0.924	-0.924	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.892	-0.961	20.469	-12.455	-12.455	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.027	0.004	23.671	0.534	0.534	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.730	-0.850	22.761	-12.905	-12.905	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.015	0.006	21.247	0.383	0.383	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.054	-0.027	25.394	0.397	0.397	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.033	0.021	28.446	0.378	0.378	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.034	0.012	26.102	0.323	0.323	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.924	0.980	26.885	11.253	11.253	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.831	-0.895	30.696	-8.767	-8.767	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.008	0.001	32.386	0.312	0.312	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.019	-0.019	28.512	0.196	0.196	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.021	-0.006	33.797	0.232	0.232	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.068	-0.040	36.458	0.282	0.282	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.013	0.015	37.527	0.225	0.225	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.068	-0.046	38.788	0.103	0.103	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.019	0.007	32.646	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.002	0.005	34.779	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.974	0.986	36.959	7.721	7.721	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.021	-0.004	38.266	0.247	0.247	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.005	0.005	39.655	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.804	0.872	33.821	8.887	8.887	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.011	-0.032	35.583	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.949	0.983	36.588	7.041	7.041	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.029	-0.007	35.765	0.093	0.093	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.033	0.023	29.616	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.871	-0.949	34.836	-8.158	-8.158	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.039	-0.016	37.309	0.073	0.073	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.804	-0.888	34.266	-8.929	-8.929	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.013	-0.027	30.432	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.004	0.004	34.853	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.963	-0.973	37.666	-8.021	-8.021	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.083	-0.055	30.486	0.088	0.088	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.037	-0.019	33.845	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.021	0.009	36.681	0.098	0.098	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.079	-0.039	39.475	0.193	0.193	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.073	0.036	41.984	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.019	-0.019	41.650	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.954	-0.968	42.636	-6.669	-6.669	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.008	-0.001	42.523	0.036	0.036	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.013	-0.001	37.199	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.046	-0.017	38.407	0.144	0.144	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.027	-0.006	34.502	-0.317	-0.317	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.041	-0.030	33.187	0.227	0.227	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.003	-0.005	31.567	-0.282	-0.282	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.001	0.006	28.299	-0.286	-0.286	0.000	0.000	0.000	0.000
57	A	58	CYS	0	0.022	0.012	29.115	0.449	0.449	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.027	-0.002	28.788	0.248	0.248	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.762	-0.833	31.515	-8.386	-8.386	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.039	0.019	33.719	0.314	0.314	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.018	0.007	32.059	0.277	0.277	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.002	0.010	34.423	0.237	0.237	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.001	0.002	37.536	0.262	0.262	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.046	-0.034	38.717	0.245	0.245	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.027	0.013	39.099	0.296	0.296	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.854	-0.912	41.683	-7.526	-7.526	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.071	-0.030	42.245	0.221	0.221	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.001	-0.003	42.882	0.203	0.203	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.038	-0.002	46.348	0.131	0.131	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.024	0.002	43.579	0.105	0.105	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.016	-0.008	46.366	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.003	-0.013	48.086	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.038	0.002	48.997	0.151	0.151	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.811	-0.894	47.736	-6.414	-6.414	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.884	-0.953	45.491	-6.942	-6.942	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.022	-0.011	40.590	0.072	0.072	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.021	0.029	40.984	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.012	0.010	35.075	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.064	0.033	33.455	0.070	0.070	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.017	0.010	32.848	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.061	0.000	28.033	-0.267	-0.267	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.053	0.000	30.390	0.010	0.010	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.030	0.005	25.490	-0.343	-0.343	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.013	0.000	27.775	0.351	0.351	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.023	-0.012	29.765	0.333	0.333	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.031	0.018	31.557	0.312	0.312	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.049	0.025	33.749	0.293	0.293	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.005	-0.005	32.192	0.354	0.354	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.009	0.012	35.620	0.223	0.223	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.011	0.002	37.478	0.231	0.231	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.030	0.014	38.496	0.195	0.195	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.050	-0.021	38.565	0.181	0.181	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.877	0.950	40.600	7.248	7.248	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.021	-0.013	43.658	0.216	0.216	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.023	0.010	43.897	0.137	0.137	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.857	0.892	43.222	7.159	7.159	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.037	-0.018	38.524	0.053	0.053	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.009	0.010	40.626	0.046	0.046	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.009	-0.008	35.162	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.028	0.010	37.886	0.158	0.158	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.757	-0.881	36.389	-9.175	-9.175	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.067	-0.041	31.935	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.742	-0.856	34.237	-9.465	-9.465	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.037	-0.017	31.564	-0.312	-0.312	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.060	-0.041	30.155	-0.449	-0.449	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.043	-0.058	29.261	-0.420	-0.420	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.031	-0.009	26.439	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.024	0.026	30.258	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.010	0.002	32.844	0.090	0.090	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.028	-0.007	36.434	0.041	0.041	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.047	0.000	39.501	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.895	-0.945	42.705	-7.027	-7.027	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.020	-0.001	37.975	0.040	0.040	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.020	0.001	40.236	0.022	0.022	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.000	-0.004	42.553	0.127	0.127	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.918	-0.947	43.985	-7.225	-7.225	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.807	0.892	42.186	7.568	7.568	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.041	0.004	45.230	0.036	0.036	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.031	0.007	47.613	0.122	0.122	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.042	-0.035	50.684	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.866	0.934	49.768	6.319	6.319	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.005	0.009	45.575	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.915	0.967	46.967	6.365	6.365	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.009	0.003	42.701	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.012	0.009	40.004	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.023	-0.011	35.289	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.010	-0.008	34.944	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.013	0.002	28.785	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	130	HIS	0	0.005	-0.012	30.098	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.040	-0.008	24.261	-0.619	-0.619	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.010	0.000	23.817	0.025	0.025	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.016	0.005	24.507	-0.393	-0.393	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.029	-0.025	26.228	0.294	0.294	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.016	0.002	29.639	0.043	0.043	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.004	0.003	33.061	0.166	0.166	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.814	-0.910	34.440	-7.809	-7.809	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.013	0.006	35.811	0.213	0.213	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.028	0.012	38.371	0.159	0.159	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.043	0.029	41.608	0.193	0.193	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.017	-0.007	38.167	0.147	0.147	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.016	0.002	41.692	0.118	0.118	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.838	-0.889	43.334	-6.389	-6.389	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.001	0.003	44.375	0.159	0.159	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.049	-0.028	43.803	0.070	0.070	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.844	0.902	46.508	6.392	6.392	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.988	-0.998	49.172	-6.200	-6.200	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.870	0.934	49.171	6.591	6.591	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.004	0.016	50.988	0.069	0.069	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.062	-0.021	45.717	0.019	0.019	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.011	-0.003	45.094	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.008	-0.004	39.341	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.008	-0.009	36.814	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.718	-0.860	35.231	-8.742	-8.742	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.847	-0.932	30.234	-10.733	-10.733	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.025	-0.016	30.919	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.038	-0.014	26.539	-0.274	-0.274	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.075	-0.014	25.132	-0.643	-0.643	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.002	-0.011	25.913	-0.297	-0.297	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.022	0.018	25.502	0.316	0.316	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.002	-0.001	27.460	0.223	0.223	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.059	-0.024	29.047	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.001	0.003	30.735	0.307	0.307	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.013	0.002	34.398	-0.181	-0.181	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.902	-0.953	37.343	-7.641	-7.641	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.041	-0.014	38.121	0.191	0.191	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.876	0.941	38.896	7.522	7.522	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.049	0.032	34.509	-0.172	-0.172	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.027	0.000	32.423	0.184	0.184	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.007	-0.005	34.255	-0.155	-0.155	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.051	-0.043	36.141	0.245	0.245	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.023	-0.012	38.185	0.277	0.277	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.006	0.008	40.096	0.240	0.240	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.881	-0.941	41.772	-6.980	-6.980	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.028	-0.025	38.731	0.065	0.065	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.039	0.045	36.546	-0.158	-0.158	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.018	-0.022	33.145	0.090	0.090	0.000	0.000	0.000	0.000
177	A	178	TRP	0	0.012	0.005	29.578	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.064	-0.055	25.259	0.193	0.193	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.015	0.000	24.971	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.702	-0.825	21.791	-14.186	-14.186	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.021	-0.012	17.913	-0.323	-0.323	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.050	-0.005	14.524	-1.353	-1.353	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.816	0.926	18.500	13.920	13.920	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.041	-0.015	19.279	-0.730	-0.730	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.008	0.013	21.193	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.046	-0.024	19.525	0.089	0.089	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.011	-0.043	22.585	0.013	0.013	0.000	0.000	0.000	0.000
188	A	189	GLY	0	-0.048	-0.009	21.478	0.210	0.210	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.889	-0.968	22.559	-12.745	-12.745	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.013	0.022	25.433	0.256	0.256	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.018	-0.006	28.099	-0.360	-0.360	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.071	0.001	30.671	0.303	0.303	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.005	0.010	33.638	-0.117	-0.117	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.004	0.003	36.826	0.127	0.127	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.031	0.022	39.138	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.905	0.946	42.635	7.178	7.178	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.824	-0.912	45.127	-6.336	-6.336	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.030	0.011	46.604	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.873	-0.934	47.930	-6.005	-6.005	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.053	-0.034	45.226	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.031	0.018	43.792	-0.149	-0.149	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.980	-0.990	44.775	-6.413	-6.413	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.855	0.919	47.124	6.562	6.562	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.020	0.014	41.758	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.826	0.903	42.323	7.208	7.208	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.926	0.967	43.583	6.231	6.231	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.020	0.000	42.972	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.032	0.005	39.309	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.076	-0.048	40.503	-0.206	-0.206	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.028	-0.023	42.093	0.160	0.160	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.031	0.032	44.380	0.131	0.131	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.057	-0.008	45.619	0.203	0.203	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.011	-0.008	49.047	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.011	-0.014	50.293	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.019	0.004	53.144	0.088	0.088	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.010	-0.007	54.734	0.068	0.068	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.043	0.028	55.290	0.071	0.071	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.005	-0.001	56.519	0.084	0.084	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.036	-0.024	59.132	0.100	0.100	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.090	-0.036	59.182	0.166	0.166	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.054	0.017	59.908	0.089	0.089	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.056	-0.027	61.909	0.067	0.067	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.046	-0.015	64.425	0.087	0.087	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.853	-0.921	65.002	-4.822	-4.822	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.042	-0.028	64.391	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.873	-0.921	63.306	-5.004	-5.004	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.006	0.007	60.559	-0.109	-0.109	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.745	0.856	57.531	5.237	5.237	0.000	0.000	0.000	0.000
229	A	230	TRP	0	0.020	0.010	53.287	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	231	TRP	0	-0.005	0.004	52.661	-0.162	-0.162	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.869	-0.945	52.750	-5.559	-5.559	0.000	0.000	0.000	0.000
232	A	233	PHE	0	-0.077	-0.040	50.587	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.809	-0.889	53.431	-5.622	-5.622	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.055	-0.038	49.725	-0.145	-0.145	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.067	-0.042	50.629	0.071	0.071	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.021	0.005	47.866	0.012	0.012	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.011	-0.006	47.453	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.039	0.031	43.941	-0.115	-0.115	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.775	0.845	37.614	8.169	8.169	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.959	0.973	35.751	8.503	8.503	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.038	-0.039	36.283	-0.173	-0.173	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.029	-0.003	35.892	-0.174	-0.174	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.028	0.024	31.555	-0.227	-0.227	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.032	-0.030	30.289	0.230	0.230	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.670	-0.822	32.825	-8.695	-8.695	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.011	0.017	28.443	-0.104	-0.104	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.040	0.025	28.076	-0.267	-0.267	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.021	0.013	28.909	-0.220	-0.220	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.105	-0.052	30.386	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.001	0.002	24.446	-0.111	-0.111	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.044	0.021	27.039	-0.248	-0.248	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.007	-0.041	28.562	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.105	-0.041	25.839	0.134	0.134	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.016	-0.039	21.077	-0.351	-0.351	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.010	0.003	25.498	-0.245	-0.245	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.962	0.973	28.442	9.842	9.842	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.842	0.912	19.694	14.026	14.026	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.026	0.040	24.454	-0.395	-0.395	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.014	-0.011	25.048	-0.277	-0.277	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-1.013	-1.006	21.234	-14.230	-14.230	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.026	0.002	20.623	-0.464	-0.464	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.021	0.009	20.918	-0.537	-0.537	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.927	0.977	23.412	11.492	11.492	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.815	0.876	14.523	18.046	18.046	0.000	0.000	0.000	0.000
265	A	266	ARG	1	0.829	0.900	17.827	15.720	15.720	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.851	0.921	19.760	11.026	11.026	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.870	-0.919	19.779	-14.699	-14.699	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.032	-0.008	15.249	-0.255	-0.255	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.000	0.001	18.445	-0.218	-0.218	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.828	-0.902	20.774	-11.691	-11.691	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.791	0.857	18.114	16.655	16.655	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.034	-0.042	13.905	-0.612	-0.612	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.788	-0.874	19.724	-12.983	-12.983	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.044	0.009	22.920	-0.166	-0.166	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.030	-0.008	20.092	0.215	0.215	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.010	-0.017	18.051	-0.158	-0.158	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.008	-0.029	22.133	0.461	0.461	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.105	-0.052	25.606	0.236	0.236	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.049	-0.010	21.527	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.851	-0.930	24.832	-10.793	-10.793	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.010	0.007	25.368	-0.484	-0.484	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.040	-0.021	20.717	-0.356	-0.356	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.874	0.937	24.908	11.173	11.173	0.000	0.000	0.000	0.000
284	A	285	CYS	0	0.046	0.039	23.051	-0.365	-0.365	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.049	0.036	23.121	0.540	0.540	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.036	0.002	26.203	0.200	0.200	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.033	0.015	29.074	-0.270	-0.270	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.011	-0.008	28.989	0.093	0.093	0.000	0.000	0.000	0.000
289	A	290	PRO	0	-0.011	-0.001	32.073	0.157	0.157	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.005	-0.005	35.603	-0.113	-0.113	0.000	0.000	0.000	0.000
291	A	292	GLY	0	0.061	0.038	37.207	0.180	0.180	0.000	0.000	0.000	0.000
292	A	293	HIS	0	-0.034	-0.021	33.440	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.021	-0.012	30.871	-0.164	-0.164	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.045	0.018	26.062	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.007	-0.015	25.262	0.002	0.002	0.000	0.000	0.000	0.000
296	A	297	TYR	0	0.007	-0.011	21.777	-0.383	-0.383	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.013	-0.017	19.825	-0.566	-0.566	0.000	0.000	0.000	0.000
298	A	299	PHE	0	-0.036	-0.020	19.558	-0.784	-0.784	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.026	-0.025	18.080	0.380	0.380	0.000	0.000	0.000	0.000
300	A	301	TRP	0	-0.034	-0.022	19.190	-0.995	-0.995	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.009	0.002	19.458	0.351	0.351	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.869	0.936	22.304	11.532	11.532	0.000	0.000	0.000	0.000
303	A	304	MET	0	0.026	0.016	19.498	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.786	-0.875	25.053	-11.029	-11.029	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.042	0.018	25.416	-0.558	-0.558	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.109	-0.065	25.663	-0.429	-0.429	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.021	0.007	22.503	-0.451	-0.451	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.754	0.863	20.707	12.941	12.941	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.804	-0.907	19.820	-15.269	-15.269	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.056	-0.032	18.862	-1.016	-1.016	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.012	0.023	15.880	-1.243	-1.243	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.020	0.009	15.298	-1.526	-1.526	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.897	0.949	13.930	14.676	14.676	0.000	0.000	0.000	0.000
314	A	315	ARG	1	0.980	1.009	13.083	18.365	18.365	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.005	-0.004	11.094	-2.101	-2.101	0.000	0.000	0.000	0.000
316	A	317	TYR	0	0.009	0.013	9.259	-4.849	-4.849	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.924	-0.968	8.207	-30.218	-30.218	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.801	0.912	7.430	26.273	26.273	0.000	0.000	0.000	0.000
321	A	322	TYR	0	-0.004	-0.008	8.278	3.702	3.702	0.000	0.000	0.000	0.000
322	A	323	THR	0	0.012	-0.003	10.174	1.861	1.861	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.018	-0.003	13.949	0.548	0.548	0.000	0.000	0.000	0.000
324	A	325	PHE	0	0.100	0.056	17.085	0.231	0.231	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.843	0.927	17.982	16.239	16.239	0.000	0.000	0.000	0.000
326	A	327	TYR	0	0.031	0.006	22.977	-0.205	-0.205	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.051	0.011	25.623	0.168	0.168	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.038	0.021	26.985	0.233	0.233	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.019	0.007	29.862	0.222	0.222	0.000	0.000	0.000	0.000
330	A	331	HIS	1	0.842	0.899	32.619	9.348	9.348	0.000	0.000	0.000	0.000
331	A	332	LEU	0	-0.012	-0.003	32.000	0.223	0.223	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.052	-0.017	31.178	-0.098	-0.098	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.028	0.002	33.968	0.132	0.132	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.031	-0.012	35.652	0.242	0.242	0.000	0.000	0.000	0.000
335	A	336	TYR	0	-0.030	-0.036	33.345	0.053	0.053	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.000	0.016	38.937	0.203	0.203	0.000	0.000	0.000	0.000
337	A	338	HIS	0	-0.063	-0.031	40.491	-0.176	-0.176	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.810	-0.899	38.906	-7.755	-7.755	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.023	-0.016	41.541	0.087	0.087	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.072	-0.049	38.800	-0.150	-0.150	0.000	0.000	0.000	0.000
341	A	342	LEU	0	-0.051	-0.041	36.735	0.167	0.167	0.000	0.000	0.000	0.000
342	A	343	PRO	0	0.051	0.019	36.089	-0.311	-0.311	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.007	0.008	34.989	-0.248	-0.248	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.005	-0.023	32.129	-0.392	-0.392	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.787	-0.871	31.220	-9.197	-9.197	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.863	0.906	30.909	9.644	9.644	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.012	-0.001	28.967	-0.406	-0.406	0.000	0.000	0.000	0.000
348	A	349	ALA	0	-0.001	0.000	26.719	-0.574	-0.574	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.962	-0.962	26.128	-11.145	-11.145	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.779	-0.866	25.687	-11.079	-11.079	0.000	0.000	0.000	0.000
351	A	352	THR	0	-0.053	-0.032	23.336	-0.361	-0.361	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.036	-0.009	16.621	-0.268	-0.268	0.000	0.000	0.000	0.000
353	A	354	CYS	0	-0.078	-0.028	18.388	0.459	0.459	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.048	0.016	14.948	-1.293	-1.293	0.000	0.000	0.000	0.000
355	A	356	PRO	0	-0.031	-0.015	10.629	1.189	1.189	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.008	0.025	13.367	0.369	0.369	0.000	0.000	0.000	0.000
357	A	358	HIS	0	-0.016	-0.016	10.309	2.395	2.395	0.000	0.000	0.000	0.000
358	A	359	GLN	0	0.050	0.024	14.753	-0.860	-0.860	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.031	-0.013	11.984	0.363	0.363	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.055	0.001	9.723	-2.222	-2.222	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.009	-0.020	9.138	2.450	2.450	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.778	-0.896	11.703	-19.329	-19.329	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.002	0.004	9.104	0.627	0.627	0.000	0.000	0.000	0.000
364	A	365	ASP	-1	-0.847	-0.882	6.665	-38.881	-38.881	0.000	0.000	0.000	0.000
365	A	366	VAL	0	0.017	0.014	9.207	0.095	0.095	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.783	-0.873	12.911	-17.968	-17.968	0.000	0.000	0.000	0.000
367	A	368	THR	0	-0.053	-0.028	6.766	-0.360	-0.360	0.000	0.000	0.000	0.000
368	A	369	VAL	0	-0.027	-0.010	10.214	0.231	0.231	0.000	0.000	0.000	0.000
369	A	370	ILE	0	0.005	-0.001	12.052	1.344	1.344	0.000	0.000	0.000	0.000
370	A	371	GLY	0	-0.013	-0.006	13.461	1.211	1.211	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.874	-0.960	9.473	-26.243	-26.243	0.000	0.000	0.000	0.000
372	A	373	VAL	0	-0.008	-0.013	12.859	1.155	1.155	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.879	0.939	15.811	15.854	15.854	0.000	0.000	0.000	0.000
374	A	375	ALA	0	-0.015	-0.014	15.055	0.835	0.835	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.049	-0.038	16.041	0.277	0.277	0.000	0.000	0.000	0.000
376	A	377	LEU	0	0.034	0.009	16.746	0.574	0.574	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.008	-0.002	20.171	0.666	0.666	0.000	0.000	0.000	0.000
378	A	379	ALA	0	-0.082	-0.037	18.970	0.406	0.406	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.106	-0.058	18.752	-0.028	-0.028	0.000	0.000	0.000	0.000
380	A	381	THR	-1	-0.925	-0.940	22.561	-11.583	-11.583	0.000	0.000	0.000	0.000

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