FMO DATABASE

FMODB ID: 8GMMY

Calculation Name: 1V8Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V8Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U093

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	386
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6672000.218899
FMO2-HF: Nuclear repulsion	6524041.206823
FMO2-HF: Total energy	-147959.012076
FMO2-MP2: Total energy	-148392.73827

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:1:MET)

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

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.
-46.8	-40.558	19.048	-10.166	-15.123	-0.06

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.909

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	3	PHE	0	-0.023	-0.006	3.845	-8.157	-5.919	-0.024	-1.183	-1.030	-0.001
8	A	8	GLY	0	0.001	0.002	2.152	6.301	6.745	2.394	-1.431	-1.407	0.002
9	A	9	GLN	0	-0.009	-0.037	2.352	-1.821	-0.727	1.832	0.309	-3.235	-0.013
10	A	10	TYR	0	0.001	0.017	5.043	0.968	1.127	0.000	-0.007	-0.152	0.000
20	A	20	LYS	1	0.901	0.958	4.150	29.912	30.017	-0.001	-0.005	-0.099	0.000
23	A	23	GLU	-1	-0.880	-0.928	4.151	-55.810	-55.463	0.003	-0.079	-0.271	0.000
190	A	190	HIS	0	-0.057	-0.037	2.277	-23.150	-21.767	14.845	-7.636	-8.592	-0.048
191	A	191	PRO	0	0.053	0.019	4.164	2.532	2.945	0.000	-0.129	-0.285	0.000
194	A	194	THR	0	-0.029	-0.018	4.577	-1.868	-1.809	-0.001	-0.005	-0.052	0.000
4	A	4	GLY	0	0.037	0.012	6.559	5.260	5.260	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.803	-0.896	7.815	-27.284	-27.284	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.003	0.014	7.263	-1.038	-1.038	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.016	-0.007	4.970	-7.302	-7.302	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.009	-0.008	7.490	1.358	1.358	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.029	0.007	10.133	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.843	-0.927	10.991	-19.890	-19.890	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.011	-0.010	11.611	-0.757	-0.757	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.018	0.002	10.054	0.158	0.158	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.037	-0.009	6.214	-2.469	-2.469	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.881	-0.941	7.819	-18.576	-18.576	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.031	0.019	10.442	-1.123	-1.123	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.017	-0.013	5.746	-0.932	-0.932	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.907	-0.952	7.908	-18.049	-18.049	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	0.003	9.156	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.939	0.965	8.141	19.609	19.609	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.003	0.001	10.795	1.158	1.158	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.009	-0.044	8.922	1.254	1.254	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.863	0.925	7.494	33.246	33.246	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.955	0.995	11.249	17.176	17.176	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.016	0.000	14.708	1.195	1.195	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.857	0.928	10.046	29.000	29.000	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.930	-0.962	14.498	-20.427	-20.427	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.860	-0.911	16.947	-13.855	-13.855	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.889	-0.945	19.638	-13.348	-13.348	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.748	-0.819	23.135	-11.293	-11.293	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.017	-0.018	17.322	0.093	0.093	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.043	-0.048	18.029	0.115	0.115	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.797	0.874	21.768	11.532	11.532	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.002	-0.027	24.373	0.353	0.353	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.018	18.639	0.286	0.286	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.030	-0.034	22.055	0.176	0.176	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.009	0.015	24.870	0.528	0.528	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.034	0.021	25.324	0.355	0.355	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.002	-0.010	21.274	0.248	0.248	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.967	0.996	25.851	10.118	10.118	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.094	-0.069	29.203	0.336	0.336	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.007	0.007	26.346	0.106	0.106	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.017	-0.020	26.139	0.082	0.082	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.042	0.034	28.130	0.047	0.047	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.656	0.776	23.591	13.143	13.143	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.021	-0.021	26.948	0.175	0.175	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.021	-0.002	26.223	0.406	0.406	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.010	0.010	28.783	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.002	0.004	28.073	-0.332	-0.332	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.069	-0.056	30.955	0.259	0.259	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.049	0.029	33.778	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.005	0.000	35.468	0.220	0.220	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.847	0.923	37.203	7.236	7.236	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.889	0.943	40.504	7.248	7.248	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.020	-0.017	36.045	0.107	0.107	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.043	-0.015	37.053	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.812	-0.902	39.654	-7.034	-7.034	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.788	0.881	42.497	7.559	7.559	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.041	-0.013	37.408	0.075	0.075	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.014	0.002	41.417	0.051	0.051	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.023	0.012	39.245	0.131	0.131	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.008	0.012	34.480	0.063	0.063	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.816	0.892	34.844	8.542	8.542	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.004	0.002	32.401	-0.324	-0.324	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.017	-0.043	30.836	0.205	0.205	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.022	-0.014	29.973	-0.379	-0.379	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.795	0.881	24.647	12.295	12.295	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.820	0.872	27.552	9.435	9.435	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.687	-0.813	23.434	-13.207	-13.207	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.828	-0.875	26.698	-10.156	-10.156	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.032	-0.024	29.696	0.330	0.330	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.022	0.022	25.249	0.114	0.114	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.037	0.022	28.558	0.503	0.503	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.020	-0.014	27.950	-0.466	-0.466	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.059	-0.026	29.425	0.220	0.220	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.018	-0.015	25.417	0.056	0.056	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.041	0.014	19.060	0.476	0.476	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.914	0.979	20.520	13.197	13.197	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.028	-0.003	20.863	-0.737	-0.737	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.023	0.001	19.772	0.439	0.439	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.015	0.006	15.617	-1.203	-1.203	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.033	0.002	18.013	-0.455	-0.455	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.047	0.018	20.486	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.027	0.021	17.760	0.066	0.066	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.012	-0.028	14.291	-0.656	-0.656	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.014	0.023	17.312	0.043	0.043	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.018	-0.005	20.537	0.476	0.476	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.013	-0.009	13.404	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.009	0.000	18.099	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.933	0.966	19.016	12.299	12.299	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.035	-0.019	19.893	0.453	0.453	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.109	-0.040	13.562	-0.459	-0.459	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.002	0.010	18.784	0.119	0.119	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.773	0.899	16.449	16.624	16.624	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.010	-0.006	21.335	0.168	0.168	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.696	0.808	22.058	13.101	13.101	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.010	0.000	20.065	-0.810	-0.810	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.006	0.005	18.095	0.627	0.627	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.011	0.003	18.900	-0.948	-0.948	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.782	-0.853	16.887	-17.014	-17.014	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.061	-0.049	20.912	-0.293	-0.293	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.080	0.055	23.122	0.328	0.328	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.030	0.018	24.740	0.464	0.464	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.014	-0.026	26.377	0.361	0.361	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.027	-0.034	25.066	0.195	0.195	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.007	0.000	18.841	0.240	0.240	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.083	0.035	22.874	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.017	-0.015	24.936	0.157	0.157	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.005	-0.002	23.113	0.156	0.156	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.001	-0.014	21.750	-0.264	-0.264	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.007	0.007	23.556	0.088	0.088	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.048	-0.009	26.887	0.358	0.358	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.002	-0.001	23.499	0.197	0.197	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.018	0.000	25.469	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.004	0.005	26.208	0.211	0.211	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.071	-0.031	26.444	0.247	0.247	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.050	-0.032	24.094	0.122	0.122	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.007	0.015	27.997	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.054	-0.003	22.490	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.886	0.932	26.968	10.750	10.750	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.034	0.006	24.456	-0.520	-0.520	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.801	-0.864	24.654	-10.501	-10.501	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.033	-0.022	23.758	-0.599	-0.599	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.011	-0.027	21.926	0.661	0.661	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.030	-0.014	23.996	-0.366	-0.366	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.046	0.045	26.092	0.274	0.274	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.013	0.001	27.386	0.179	0.179	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.813	-0.894	29.913	-9.076	-9.076	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.838	-0.927	27.301	-11.123	-11.123	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.068	-0.053	29.971	0.149	0.149	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.895	-0.954	31.973	-8.568	-8.568	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.811	0.925	29.636	10.365	10.365	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.005	0.002	29.947	0.155	0.155	0.000	0.000	0.000	0.000
138	A	138	LYS	1	1.018	1.008	33.134	7.725	7.725	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.058	0.015	35.608	0.055	0.055	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.017	0.002	29.924	0.119	0.119	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.027	0.013	31.497	-0.169	-0.169	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.024	-0.009	32.764	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.939	0.953	32.107	9.573	9.573	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.025	0.010	28.107	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.975	1.000	31.138	8.996	8.996	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.037	-0.013	34.219	0.132	0.132	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.070	-0.031	29.864	0.077	0.077	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.015	0.016	31.833	-0.205	-0.205	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.033	-0.009	28.206	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.061	-0.035	29.099	0.535	0.535	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.017	-0.020	28.401	-0.393	-0.393	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.004	0.009	26.129	0.443	0.443	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.018	-0.019	28.027	-0.338	-0.338	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.021	-0.001	24.805	0.160	0.160	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.031	-0.014	28.126	0.102	0.102	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.021	0.005	25.859	0.235	0.235	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.019	0.008	26.537	-0.183	-0.183	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.088	-0.081	26.178	0.292	0.292	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.807	0.909	28.223	9.383	9.383	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.001	-0.001	24.844	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.000	-0.015	20.129	-0.279	-0.279	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.925	0.960	20.070	11.771	11.771	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.698	-0.812	20.423	-12.328	-12.328	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.019	-0.019	22.484	-0.100	-0.100	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.008	-0.001	15.957	-0.237	-0.237	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.032	-0.016	17.979	-0.208	-0.208	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.821	-0.903	19.349	-12.120	-12.120	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.002	0.013	18.262	0.036	0.036	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.015	-0.014	12.551	-0.474	-0.474	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.856	0.919	16.233	11.721	11.721	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.740	-0.793	19.097	-12.745	-12.745	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.047	-0.002	10.562	-0.384	-0.384	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.035	-0.023	15.024	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.028	-0.010	16.881	0.228	0.228	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.026	19.359	0.197	0.197	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.022	-0.005	15.165	0.083	0.083	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.898	-0.927	17.266	-13.028	-13.028	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.067	0.028	19.347	-0.179	-0.179	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.008	-0.007	18.929	0.444	0.444	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.002	-0.009	13.144	-0.493	-0.493	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.023	-0.028	12.841	0.508	0.508	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.012	0.008	14.595	-1.533	-1.533	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.047	0.040	11.341	0.970	0.970	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.043	0.010	15.042	-0.248	-0.248	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.061	-0.058	14.866	1.062	1.062	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.012	0.003	10.544	-0.586	-0.586	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.009	-0.019	10.439	-1.549	-1.549	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.075	0.039	9.916	-0.424	-0.424	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.015	0.011	5.872	-3.192	-3.192	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.002	-0.023	5.669	0.526	0.526	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.008	-0.004	5.718	1.555	1.555	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.026	0.025	6.900	3.594	3.594	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.013	0.000	10.106	2.660	2.660	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.799	0.860	6.882	36.751	36.751	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.804	-0.866	10.097	-28.585	-28.585	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.002	0.005	12.201	1.763	1.763	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.017	-0.003	14.680	1.992	1.992	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.064	-0.022	14.125	1.301	1.301	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.025	-0.012	16.187	0.498	0.498	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.020	0.008	19.498	0.706	0.706	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.043	0.016	19.553	0.721	0.721	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.880	0.933	16.323	17.917	17.917	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.752	-0.837	21.365	-12.189	-12.189	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.014	0.003	23.686	0.476	0.476	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.814	0.901	20.570	15.040	15.040	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.023	0.016	24.873	0.309	0.309	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.055	0.002	27.518	0.083	0.083	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.019	-0.006	27.156	0.322	0.322	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.036	-0.006	27.240	0.260	0.260	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.976	-0.989	30.904	-9.647	-9.647	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.057	-0.019	32.999	0.307	0.307	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.780	-0.868	32.955	-8.514	-8.514	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.011	0.016	34.084	0.129	0.129	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.046	-0.026	31.218	-0.108	-0.108	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.025	-0.023	24.581	-0.226	-0.226	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.007	0.003	25.510	0.263	0.263	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.751	-0.875	26.788	-10.675	-10.675	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.049	-0.037	25.960	-0.432	-0.432	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.010	0.011	21.711	0.167	0.167	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.005	0.007	23.327	-0.480	-0.480	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.003	-0.008	20.925	0.119	0.119	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.022	0.028	22.708	-0.174	-0.174	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.014	-0.021	17.900	-0.855	-0.855	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.087	0.056	20.158	0.611	0.611	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.065	0.017	16.333	-0.595	-0.595	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.034	0.014	14.918	-1.483	-1.483	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.010	0.014	14.994	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.002	-0.024	16.016	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.032	0.025	17.582	0.145	0.145	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.016	0.002	11.409	0.228	0.228	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.002	-0.008	14.806	-0.227	-0.227	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.009	-0.007	16.694	0.402	0.402	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.064	0.007	16.016	0.200	0.200	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.010	0.007	9.921	-0.382	-0.382	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.043	-0.025	14.750	-0.233	-0.233	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.057	0.029	17.445	0.690	0.690	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.006	0.023	13.313	0.511	0.511	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.010	-0.032	15.088	0.171	0.171	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.742	-0.845	18.271	-13.907	-13.907	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.851	0.917	17.437	17.347	17.347	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.970	0.984	22.465	11.606	11.606	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.010	0.046	22.470	0.215	0.215	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.994	0.999	22.478	10.875	10.875	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.016	-0.002	17.566	-0.075	-0.075	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.046	0.019	21.368	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.010	-0.010	20.284	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.013	-0.013	21.225	0.237	0.237	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.748	-0.868	20.724	-15.277	-15.277	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.026	0.001	23.980	0.584	0.584	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.057	0.014	26.827	-0.176	-0.176	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.019	-0.005	29.327	0.230	0.230	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.877	0.929	31.296	9.271	9.271	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.064	0.058	32.958	0.331	0.331	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.029	0.010	27.226	-0.196	-0.196	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.825	-0.938	30.796	-9.635	-9.635	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.029	-0.030	33.345	0.157	0.157	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.006	0.005	30.265	0.098	0.098	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.875	0.936	30.284	8.979	8.979	0.000	0.000	0.000	0.000
262	A	262	HIS	0	0.032	0.026	25.963	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.057	0.013	22.684	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.024	-0.001	22.834	-0.648	-0.648	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.030	0.015	18.777	0.095	0.095	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.054	-0.040	15.882	-0.398	-0.398	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.101	-0.073	19.899	-0.114	-0.114	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.022	-0.004	23.313	0.491	0.491	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.016	0.025	20.581	0.336	0.336	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.001	0.002	19.025	0.151	0.151	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.053	-0.025	13.217	-0.743	-0.743	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.059	0.033	14.277	0.935	0.935	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.034	-0.030	10.570	-1.770	-1.770	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.060	0.031	12.420	1.425	1.425	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.001	0.017	11.844	-1.923	-1.923	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.063	0.030	9.504	-1.111	-1.111	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.104	-0.016	7.288	-4.146	-4.146	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.014	0.009	7.382	2.957	2.957	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.022	-0.046	8.980	-3.021	-3.021	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.003	0.009	11.800	1.350	1.350	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.003	-0.022	12.347	-0.462	-0.462	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.009	17.654	0.581	0.581	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.076	-0.044	18.011	-0.350	-0.350	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.829	-0.918	22.375	-11.411	-11.411	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.955	-0.982	24.353	-10.229	-10.229	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.944	-0.959	25.731	-10.235	-10.235	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.035	-0.011	21.531	-0.311	-0.311	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.078	-0.034	20.659	-0.898	-0.898	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.025	-0.017	17.795	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.952	0.978	21.875	11.631	11.631	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.053	-0.037	24.434	-0.304	-0.304	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.035	-0.016	23.264	0.309	0.309	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.134	-0.093	26.560	0.441	0.441	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.031	0.008	27.739	-0.078	-0.078	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.029	0.002	29.802	0.112	0.112	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.003	-0.002	28.263	0.150	0.150	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.007	-0.003	27.915	-0.412	-0.412	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.039	-0.034	24.582	-0.265	-0.265	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.128	-0.058	22.992	-0.725	-0.725	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.789	-0.902	23.176	-13.222	-13.222	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.036	-0.037	14.365	-0.166	-0.166	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.047	0.033	19.033	-0.166	-0.166	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.042	0.008	16.626	-0.211	-0.211	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.023	0.002	14.456	0.411	0.411	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.046	0.040	11.250	-1.285	-1.285	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.002	0.002	6.922	1.168	1.168	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.769	-0.870	8.158	-33.436	-33.436	0.000	0.000	0.000	0.000
308	A	308	HIS	0	0.006	0.007	9.526	1.800	1.800	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.014	0.025	11.938	1.355	1.355	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.017	-0.011	9.780	0.822	0.822	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.003	-0.011	11.879	1.530	1.530	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.900	0.956	14.280	16.902	16.902	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.833	0.914	14.254	21.783	21.783	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.079	-0.044	13.594	0.900	0.900	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.015	-0.007	16.606	0.702	0.702	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.731	0.862	16.104	16.630	16.630	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.022	-0.012	17.438	0.428	0.428	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.922	-0.951	19.154	-12.329	-12.329	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.032	-0.052	15.935	-0.499	-0.499	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.035	0.041	22.128	0.373	0.373	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.004	-0.003	24.986	-0.269	-0.269	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.037	-0.002	27.535	0.340	0.340	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.019	-0.025	29.940	-0.149	-0.149	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.744	-0.894	32.362	-9.783	-9.783	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.894	-0.948	34.137	-7.952	-7.952	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.774	-0.854	33.736	-9.370	-9.370	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.034	0.021	31.695	0.059	0.059	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.000	0.002	33.554	0.028	0.028	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.908	0.951	36.803	8.256	8.256	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.011	0.008	34.187	0.156	0.156	0.000	0.000	0.000	0.000
331	A	331	PHE	0	0.002	-0.004	34.523	0.047	0.047	0.000	0.000	0.000	0.000
332	A	332	HIS	0	0.023	0.013	36.458	0.131	0.131	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.798	-0.859	38.586	-7.395	-7.395	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.014	0.016	33.836	0.149	0.149	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.008	-0.007	37.989	0.101	0.101	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.816	0.895	39.977	7.497	7.497	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.087	-0.042	40.414	0.268	0.268	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.779	-0.892	37.679	-7.951	-7.951	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.013	0.027	40.150	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.051	-0.018	34.217	-0.077	-0.077	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.048	0.026	36.338	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.019	0.000	31.871	-0.237	-0.237	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.019	-0.010	28.930	0.160	0.160	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.038	0.007	30.599	-0.106	-0.106	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.741	-0.845	25.268	-11.620	-11.620	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.007	-0.006	27.124	-0.352	-0.352	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.015	0.005	28.027	0.042	0.042	0.000	0.000	0.000	0.000
348	A	348	HIS	0	0.002	-0.011	27.288	0.201	0.201	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.000	0.002	25.787	0.021	0.021	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.008	-0.002	27.670	0.155	0.155	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.028	0.006	31.242	0.231	0.231	0.000	0.000	0.000	0.000
352	A	352	TYR	0	0.027	0.008	28.153	0.267	0.267	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.011	0.002	29.671	0.126	0.126	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.051	-0.024	31.217	0.211	0.211	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.822	0.907	32.612	9.840	9.840	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.051	0.021	29.052	0.139	0.139	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.028	0.007	33.197	0.102	0.102	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.918	0.960	35.239	7.862	7.862	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-1.003	-0.993	35.292	-8.700	-8.700	0.000	0.000	0.000	0.000
360	A	360	MET	0	-0.048	-0.002	31.390	-0.261	-0.261	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.032	-0.042	36.529	0.199	0.199	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.849	0.903	37.562	7.108	7.108	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.897	-0.925	38.240	-8.258	-8.258	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.833	-0.895	33.447	-9.485	-9.485	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.068	-0.041	30.155	0.082	0.082	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.005	-0.008	28.797	-0.423	-0.423	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.013	-0.007	25.929	0.183	0.183	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.006	-0.002	26.736	-0.343	-0.343	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.023	-0.021	21.218	0.568	0.568	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.009	0.007	25.189	-0.037	-0.037	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.067	-0.054	23.621	0.016	0.016	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.059	0.021	25.246	-0.327	-0.327	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.919	0.977	28.193	9.759	9.759	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.026	0.007	31.950	-0.195	-0.195	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.868	-0.936	34.288	-8.849	-8.849	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.681	0.799	28.846	10.994	10.994	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.749	-0.864	32.107	-10.227	-10.227	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.006	0.009	34.976	0.169	0.169	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.894	-0.940	38.308	-7.877	-7.877	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.059	-0.032	34.642	0.159	0.159	0.000	0.000	0.000	0.000
381	A	381	VAL	0	0.010	-0.007	36.805	0.104	0.104	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.005	0.012	39.258	0.151	0.151	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.964	0.968	40.742	7.829	7.829	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.061	-0.023	38.173	0.056	0.056	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.076	-0.053	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	GLY	-1	-0.956	-0.947	43.984	-6.760	-6.760	0.000	0.000	0.000	0.000

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