FMO DATABASE

FMODB ID: 2MG3R

Calculation Name: 2ZSM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4'-deoxy-4'-aminopyridoxal-5'-phosphate

Ligand 3-letter code: PMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZSM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y9I9

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	431
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7378069.725941
FMO2-HF: Nuclear repulsion	7217994.556668
FMO2-HF: Total energy	-160075.169272
FMO2-MP2: Total energy	-160548.291909

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.049	-18.162	7.379	-6.14	-7.126	-0.016

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.061

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	6	LEU	0	-0.006	-0.011	3.535	-6.361	-4.729	-0.011	-0.900	-0.720	0.000
390	A	393	ARG	1	0.826	0.902	3.347	7.491	7.950	0.011	-0.209	-0.261	-0.001
391	A	394	ARG	1	0.755	0.881	2.012	-28.712	-25.237	7.372	-5.030	-5.817	-0.016
392	A	395	GLY	0	0.003	0.008	3.883	1.662	1.983	0.007	-0.001	-0.328	0.001
4	A	7	ALA	0	0.037	0.022	6.134	1.896	1.896	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.035	-0.042	9.191	0.545	0.545	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.036	0.032	11.352	-0.532	-0.532	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.885	-0.950	12.217	-1.627	-1.627	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.897	0.934	15.651	1.221	1.221	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.025	-0.027	14.379	0.254	0.254	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.839	0.935	15.757	1.890	1.890	0.000	0.000	0.000	0.000
11	A	14	MET	0	-0.009	-0.010	17.374	0.169	0.169	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.041	-0.015	19.746	0.132	0.132	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.027	0.022	18.274	0.076	0.076	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.801	-0.889	20.380	-1.140	-1.140	0.000	0.000	0.000	0.000
15	A	18	ARG	1	1.000	1.005	22.960	0.606	0.606	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.018	-0.029	23.060	0.069	0.069	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.820	0.904	21.602	1.028	1.028	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.940	-0.960	26.660	-0.527	-0.527	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.073	-0.021	28.056	0.040	0.040	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.005	-0.006	26.242	0.051	0.051	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.058	0.027	28.512	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.005	0.003	26.413	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.009	0.009	24.125	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.070	-0.035	22.087	0.008	0.008	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.022	-0.012	25.238	0.035	0.035	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.007	-0.019	25.727	0.048	0.048	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.053	0.026	24.904	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.036	0.025	21.420	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.935	0.965	20.332	0.048	0.048	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.020	0.008	19.373	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.039	-0.010	19.230	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.028	-0.012	13.794	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.918	0.990	12.375	1.100	1.100	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.010	-0.002	9.672	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	38	TYR	0	-0.029	-0.034	12.660	0.457	0.457	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.023	0.025	13.736	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.024	0.024	12.399	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.002	-0.003	14.627	0.230	0.230	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.009	-0.007	16.752	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.942	0.973	17.943	0.038	0.038	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.858	0.910	17.509	-0.689	-0.689	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.053	0.029	17.908	0.038	0.038	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.849	-0.915	17.846	0.662	0.662	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.050	0.032	17.384	0.201	0.201	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.045	0.016	14.896	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.033	-0.010	10.918	0.257	0.257	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.045	0.023	13.786	-0.352	-0.352	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.018	-0.015	13.164	0.328	0.328	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.035	0.019	12.436	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.036	-0.028	15.135	0.082	0.082	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.798	-0.894	12.881	-1.694	-1.694	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.030	-0.001	13.735	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.012	0.010	9.135	0.392	0.392	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.943	0.976	8.586	-4.147	-4.147	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.026	-0.011	8.268	0.862	0.862	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.022	0.012	9.462	-0.589	-0.589	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.784	-0.881	11.405	0.847	0.847	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.032	0.016	13.130	0.052	0.052	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.002	0.012	16.138	-0.183	-0.183	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.027	-0.013	18.565	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.022	-0.019	20.509	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	65	TYR	0	0.008	-0.008	20.001	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.071	0.051	23.429	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	67	PRO	0	-0.028	-0.012	25.053	0.034	0.034	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.006	0.016	21.604	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.034	0.019	22.721	0.115	0.115	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.014	0.016	24.374	0.075	0.075	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.000	-0.005	20.719	0.068	0.068	0.000	0.000	0.000	0.000
69	A	72	HIS	0	-0.085	-0.062	18.401	-0.215	-0.215	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.847	0.912	21.518	-0.551	-0.551	0.000	0.000	0.000	0.000
71	A	74	HIS	0	0.028	0.019	24.250	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.050	0.009	25.081	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.807	0.884	28.146	-0.580	-0.580	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.022	-0.006	28.848	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.034	-0.016	27.333	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.879	-0.933	30.286	0.314	0.314	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.014	0.006	33.457	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.047	-0.024	31.898	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.902	-0.954	32.113	0.235	0.235	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.922	-0.970	35.264	0.251	0.251	0.000	0.000	0.000	0.000
81	A	84	ALA	0	-0.075	-0.040	37.618	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.031	-0.021	34.585	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.031	-0.015	38.384	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.907	0.967	40.537	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.013	0.028	42.016	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	89	TRP	0	0.018	-0.009	38.702	0.009	0.009	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.046	-0.040	40.535	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	TYR	0	-0.026	-0.017	43.264	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.037	-0.008	46.579	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.029	-0.015	48.502	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.006	-0.002	48.249	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.022	0.013	46.376	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.930	-0.971	46.088	0.177	0.177	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.021	-0.016	40.970	0.008	0.008	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.863	-0.943	42.406	0.157	0.157	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.005	0.011	43.774	0.004	0.004	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.051	0.029	43.310	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.046	-0.015	37.727	0.016	0.016	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.017	-0.012	41.571	0.009	0.009	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.913	-0.967	44.200	0.210	0.210	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.813	0.888	38.669	-0.330	-0.330	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.019	0.005	38.485	0.009	0.009	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.022	-0.008	41.308	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.031	-0.007	44.587	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.066	-0.071	39.659	0.008	0.008	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.011	0.006	39.617	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.825	0.915	42.622	-0.207	-0.207	0.000	0.000	0.000	0.000
108	A	111	ARG	1	0.977	0.997	45.271	-0.263	-0.263	0.000	0.000	0.000	0.000
109	A	112	GLY	0	-0.003	-0.001	48.575	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.030	-0.004	49.682	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	114	MET	0	-0.070	-0.032	49.339	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.048	0.011	41.696	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.809	0.901	45.078	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.046	0.019	40.032	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.074	-0.038	39.536	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	119	ASN	0	0.011	-0.016	37.868	0.023	0.023	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.022	-0.008	35.103	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.116	0.041	34.626	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	THR	0	0.000	0.006	35.214	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.817	-0.909	37.355	0.068	0.068	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.009	0.025	38.727	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.059	0.002	37.594	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.023	0.006	40.667	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.040	-0.034	42.967	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	128	ALA	0	0.024	0.012	43.299	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.014	0.008	42.501	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.861	0.925	46.067	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.013	-0.009	48.389	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.046	0.025	48.512	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.839	0.927	47.421	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.027	-0.019	52.211	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.025	-0.024	53.523	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	THR	0	-0.001	-0.017	53.527	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.031	0.005	56.106	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.783	0.901	54.308	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.844	-0.933	52.517	0.031	0.031	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.054	-0.010	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.004	0.009	44.379	0.009	0.009	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.013	0.008	44.307	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.863	0.947	36.643	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.062	0.011	38.161	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.807	-0.880	35.782	0.050	0.050	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.047	-0.032	32.784	0.020	0.020	0.000	0.000	0.000	0.000
144	A	147	CYS	0	-0.056	-0.008	32.377	0.015	0.015	0.000	0.000	0.000	0.000
145	A	148	TYR	0	-0.039	-0.009	31.158	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	149	HIS	0	0.043	0.002	33.698	0.008	0.008	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.007	0.020	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.055	-0.041	34.083	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.003	-0.016	36.011	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.793	-0.918	39.803	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.023	-0.006	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.014	0.015	38.004	0.008	0.008	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.016	0.015	35.484	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.036	0.000	38.529	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.008	0.006	38.505	0.013	0.013	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.028	-0.003	40.510	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.001	0.017	42.648	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.013	-0.019	41.926	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.028	-0.009	43.924	0.008	0.008	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.048	-0.013	45.705	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.088	0.047	48.819	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	HIS	1	0.829	0.923	47.440	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.021	-0.015	47.742	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.036	-0.015	45.366	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.027	-0.002	42.442	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.019	0.011	41.488	0.011	0.011	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.098	-0.064	36.095	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.013	-0.005	36.455	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.033	0.015	37.947	0.009	0.009	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.013	-0.013	39.881	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.002	0.018	40.726	0.008	0.008	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.005	-0.003	43.494	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.845	-0.944	46.076	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.078	-0.043	48.105	0.008	0.008	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.029	0.014	45.726	0.008	0.008	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.043	0.037	44.620	0.009	0.009	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.963	0.979	45.953	0.036	0.036	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.042	-0.001	48.607	0.006	0.006	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.026	-0.029	42.869	0.009	0.009	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.038	-0.011	45.998	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.011	-0.006	40.118	0.006	0.006	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.023	0.017	42.134	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.019	-0.006	38.957	0.005	0.005	0.000	0.000	0.000	0.000
184	A	187	TYR	0	0.003	-0.003	34.644	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.051	-0.056	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.893	-0.934	39.270	0.114	0.114	0.000	0.000	0.000	0.000
187	A	190	VAL	0	0.017	-0.006	42.199	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.796	-0.864	45.242	0.080	0.080	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.011	-0.021	44.480	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.017	-0.003	44.414	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.884	-0.964	46.762	0.120	0.120	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.829	0.906	46.970	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.013	-0.001	47.005	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.005	-0.018	48.112	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.031	-0.013	52.133	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.875	-0.898	51.409	0.030	0.030	0.000	0.000	0.000	0.000
197	A	200	TYR	0	-0.115	-0.103	51.024	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.026	0.016	54.490	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.917	-0.965	54.930	0.056	0.056	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.932	0.960	55.287	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	204	ILE	0	-0.044	-0.011	49.679	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.004	0.006	50.433	0.004	0.004	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.039	0.002	48.360	0.007	0.007	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.040	-0.012	43.685	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.040	-0.011	39.787	0.009	0.009	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.017	-0.004	38.623	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.725	-0.843	31.829	0.235	0.235	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.011	-0.006	35.499	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.032	0.002	30.086	0.014	0.014	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.050	-0.003	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.005	-0.014	27.290	0.049	0.049	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.073	-0.037	26.465	0.023	0.023	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.004	-0.003	28.099	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.004	0.012	24.578	0.004	0.004	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.041	-0.018	24.675	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.034	-0.011	26.887	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.026	0.027	29.863	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.018	0.024	32.499	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.871	0.921	36.316	-0.225	-0.225	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.968	0.982	38.994	-0.302	-0.302	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.841	-0.939	41.589	0.233	0.233	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.009	0.022	39.166	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	226	LEU	0	0.039	0.015	38.881	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.014	0.007	42.876	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.006	-0.002	46.092	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	229	LEU	0	0.003	0.002	41.536	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	230	GLN	0	0.026	0.021	45.327	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.793	0.918	48.163	-0.134	-0.134	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.022	0.004	48.876	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.024	-0.002	48.773	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.925	0.953	50.988	-0.152	-0.152	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.854	-0.924	53.727	0.119	0.119	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.021	-0.018	53.253	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.008	0.010	55.520	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	238	ALA	0	-0.055	-0.004	51.063	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.020	-0.018	49.346	0.008	0.008	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.017	-0.011	43.784	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.054	-0.032	41.990	0.006	0.006	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.049	0.020	40.035	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.817	-0.926	36.368	0.194	0.194	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.753	-0.855	35.520	0.350	0.350	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.062	-0.026	32.126	0.024	0.024	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.035	-0.026	28.281	0.018	0.018	0.000	0.000	0.000	0.000
244	A	247	THR	0	0.025	-0.029	30.149	0.038	0.038	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.056	0.036	32.399	0.022	0.022	0.000	0.000	0.000	0.000
246	A	249	PHE	0	-0.031	-0.025	32.790	0.011	0.011	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.853	0.924	23.822	-0.703	-0.703	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.056	-0.025	29.835	0.053	0.053	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.053	0.022	31.857	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.024	-0.022	33.785	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.939	-0.969	36.278	0.320	0.320	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.037	-0.004	35.198	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.003	-0.022	35.686	0.012	0.012	0.000	0.000	0.000	0.000
254	A	257	GLN	0	-0.024	-0.015	36.960	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	258	GLY	0	0.047	0.026	39.636	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.099	-0.073	31.613	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	260	PHE	0	-0.043	-0.040	34.205	0.012	0.012	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.055	-0.012	39.539	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.073	-0.026	40.031	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.850	-0.935	43.755	0.205	0.205	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.005	-0.004	44.647	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.886	-0.926	45.538	0.149	0.149	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.058	-0.043	44.216	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	267	ILE	0	-0.021	0.007	40.079	0.007	0.007	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.025	-0.014	38.491	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	269	LEU	0	0.015	0.003	36.456	0.023	0.023	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.071	0.002	34.197	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.850	0.922	27.384	-0.296	-0.296	0.000	0.000	0.000	0.000
269	A	272	ILE	0	0.051	0.042	28.229	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	ILE	0	-0.002	0.001	30.637	0.004	0.004	0.000	0.000	0.000	0.000
271	A	274	GLY	0	0.017	0.010	32.660	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.012	0.006	30.029	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	276	GLY	0	-0.051	-0.029	27.599	0.024	0.024	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.028	-0.006	28.366	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	278	PRO	0	-0.049	-0.034	31.390	0.007	0.007	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.032	0.020	32.955	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	280	GLY	0	-0.046	-0.016	34.941	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	ALA	0	-0.009	-0.010	37.444	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.005	0.012	40.363	0.004	0.004	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.021	0.007	43.201	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.087	0.034	44.952	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.021	-0.012	47.957	0.002	0.002	0.000	0.000	0.000	0.000
283	A	286	ARG	1	0.981	0.991	51.489	-0.138	-0.138	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.824	-0.899	54.066	0.124	0.124	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.038	0.029	50.494	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	289	MET	0	-0.035	-0.010	46.958	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.053	-0.036	51.636	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.032	0.015	54.196	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.001	0.007	48.399	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.013	0.029	52.279	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	PRO	0	-0.018	-0.026	52.449	0.005	0.005	0.000	0.000	0.000	0.000
292	A	295	GLN	0	-0.034	-0.006	55.397	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.054	0.024	56.202	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.888	0.936	56.989	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	298	VAL	0	0.008	0.023	50.765	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	299	PHE	0	0.017	0.003	49.634	0.006	0.006	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.000	-0.002	45.143	0.004	0.004	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.021	0.010	48.058	0.004	0.004	0.000	0.000	0.000	0.000
299	A	302	GLY	0	0.048	0.016	44.812	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	303	THR	0	-0.042	-0.016	44.151	0.008	0.008	0.000	0.000	0.000	0.000
301	A	304	PHE	0	-0.002	-0.002	40.205	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	ASN	0	0.045	0.024	41.244	0.011	0.011	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.046	0.012	41.784	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	307	HIS	0	0.016	0.023	37.733	0.015	0.015	0.000	0.000	0.000	0.000
305	A	308	PRO	0	0.051	0.022	39.339	0.019	0.019	0.000	0.000	0.000	0.000
306	A	309	ILE	0	0.016	0.022	34.312	0.014	0.014	0.000	0.000	0.000	0.000
307	A	310	THR	0	-0.023	-0.003	34.794	0.026	0.026	0.000	0.000	0.000	0.000
308	A	311	MET	0	-0.044	0.004	35.946	0.024	0.024	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.026	0.016	37.062	0.018	0.018	0.000	0.000	0.000	0.000
310	A	313	ALA	0	0.030	0.016	31.975	0.026	0.026	0.000	0.000	0.000	0.000
311	A	314	GLY	0	0.035	0.025	33.135	0.040	0.040	0.000	0.000	0.000	0.000
312	A	315	LEU	0	-0.032	-0.019	34.968	0.025	0.025	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.012	-0.008	33.477	0.013	0.013	0.000	0.000	0.000	0.000
314	A	317	THR	0	-0.029	-0.030	29.804	0.048	0.048	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.027	-0.027	32.089	0.030	0.030	0.000	0.000	0.000	0.000
316	A	319	LYS	1	0.963	1.004	34.668	-0.337	-0.337	0.000	0.000	0.000	0.000
317	A	320	ALA	0	0.000	-0.002	30.134	0.011	0.011	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.069	-0.041	29.089	0.038	0.038	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.795	-0.844	32.220	0.370	0.370	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.861	-0.905	34.222	0.446	0.446	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.803	-0.888	28.629	0.727	0.727	0.000	0.000	0.000	0.000
322	A	325	PRO	0	0.026	0.024	27.259	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.005	-0.001	25.876	0.070	0.070	0.000	0.000	0.000	0.000
324	A	327	TYR	0	-0.004	0.001	26.142	0.071	0.071	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.037	-0.026	27.278	0.009	0.009	0.000	0.000	0.000	0.000
326	A	329	VAL	0	-0.004	0.000	21.935	0.044	0.044	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.017	-0.024	22.354	0.113	0.113	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.871	0.942	22.664	-0.698	-0.698	0.000	0.000	0.000	0.000
329	A	332	GLU	-1	-0.841	-0.920	23.200	1.071	1.071	0.000	0.000	0.000	0.000
330	A	333	ALA	0	0.000	0.009	18.552	0.103	0.103	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.005	-0.016	18.874	0.139	0.139	0.000	0.000	0.000	0.000
332	A	335	LYS	1	0.829	0.916	20.726	-1.012	-1.012	0.000	0.000	0.000	0.000
333	A	336	ALA	0	0.076	0.040	18.368	0.008	0.008	0.000	0.000	0.000	0.000
334	A	337	LEU	0	-0.035	-0.024	14.129	0.188	0.188	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.826	-0.901	17.345	0.926	0.926	0.000	0.000	0.000	0.000
336	A	339	GLU	-1	-0.916	-0.953	20.197	1.220	1.220	0.000	0.000	0.000	0.000
337	A	340	ALA	0	-0.001	0.002	14.817	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	341	ALA	0	-0.035	-0.025	15.806	0.116	0.116	0.000	0.000	0.000	0.000
339	A	342	SER	0	0.012	-0.001	17.050	-0.136	-0.136	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.875	-0.932	17.707	1.776	1.776	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.109	-0.059	13.787	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.004	-0.005	17.199	-0.163	-0.163	0.000	0.000	0.000	0.000
343	A	346	ASP	-1	-0.795	-0.865	19.668	0.693	0.693	0.000	0.000	0.000	0.000
344	A	347	ARG	1	0.817	0.922	18.851	-1.013	-1.013	0.000	0.000	0.000	0.000
345	A	348	THR	0	-0.049	-0.037	19.340	-0.088	-0.088	0.000	0.000	0.000	0.000
346	A	349	GLY	0	0.011	0.005	22.589	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	350	LEU	0	-0.060	-0.024	20.001	-0.072	-0.072	0.000	0.000	0.000	0.000
348	A	351	PRO	0	0.020	0.021	23.868	0.053	0.053	0.000	0.000	0.000	0.000
349	A	352	TYR	0	-0.096	-0.092	22.300	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	353	THR	0	0.028	0.018	24.150	0.015	0.015	0.000	0.000	0.000	0.000
351	A	354	ILE	0	0.000	-0.006	20.329	0.026	0.026	0.000	0.000	0.000	0.000
352	A	355	ASN	0	-0.052	-0.019	24.059	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	356	ARG	1	0.845	0.886	23.072	-0.873	-0.873	0.000	0.000	0.000	0.000
354	A	357	VAL	0	-0.001	0.008	26.156	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	358	GLU	-1	-0.806	-0.877	27.537	0.710	0.710	0.000	0.000	0.000	0.000
356	A	359	SER	0	0.028	0.026	23.918	0.062	0.062	0.000	0.000	0.000	0.000
357	A	360	MET	0	-0.037	-0.005	23.397	0.032	0.032	0.000	0.000	0.000	0.000
358	A	361	MET	0	0.022	0.006	19.559	0.003	0.003	0.000	0.000	0.000	0.000
359	A	362	GLN	0	-0.029	-0.023	19.593	0.078	0.078	0.000	0.000	0.000	0.000
360	A	363	LEU	0	0.020	0.035	17.274	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	364	PHE	0	-0.009	-0.017	20.969	-0.107	-0.107	0.000	0.000	0.000	0.000
362	A	365	ILE	0	0.041	0.022	19.014	0.029	0.029	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.020	0.000	22.672	-0.075	-0.075	0.000	0.000	0.000	0.000
364	A	367	VAL	0	-0.097	-0.055	25.882	-0.037	-0.037	0.000	0.000	0.000	0.000
365	A	368	GLU	-1	-0.785	-0.894	27.050	0.395	0.395	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.856	-0.915	29.358	0.281	0.281	0.000	0.000	0.000	0.000
367	A	370	VAL	0	-0.040	-0.016	27.527	-0.043	-0.043	0.000	0.000	0.000	0.000
368	A	371	SER	0	0.045	0.037	30.467	0.024	0.024	0.000	0.000	0.000	0.000
369	A	372	ASN	0	0.064	0.029	33.278	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	373	ALA	0	0.115	0.045	31.579	0.004	0.004	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.033	-0.010	31.886	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	375	GLN	0	-0.061	-0.043	31.594	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	376	ALA	0	0.069	0.047	27.863	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	377	ARG	1	0.754	0.828	27.215	-0.043	-0.043	0.000	0.000	0.000	0.000
375	A	378	LYS	1	0.878	0.945	28.173	-0.139	-0.139	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.041	0.053	23.839	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	380	ASP	-1	-0.831	-0.921	21.643	-0.263	-0.263	0.000	0.000	0.000	0.000
378	A	381	LYS	1	0.924	0.947	20.646	0.148	0.148	0.000	0.000	0.000	0.000
379	A	382	LYS	1	0.916	0.962	19.017	0.387	0.387	0.000	0.000	0.000	0.000
380	A	383	PHE	0	0.063	0.030	15.817	-0.174	-0.174	0.000	0.000	0.000	0.000
381	A	384	TYR	0	0.004	-0.008	15.770	0.010	0.010	0.000	0.000	0.000	0.000
382	A	385	VAL	0	-0.024	-0.023	15.318	0.007	0.007	0.000	0.000	0.000	0.000
383	A	386	LYS	1	0.904	0.974	12.865	0.464	0.464	0.000	0.000	0.000	0.000
384	A	387	LEU	0	0.032	0.029	11.259	-0.217	-0.217	0.000	0.000	0.000	0.000
385	A	388	HIS	0	-0.005	-0.011	10.977	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	389	GLU	-1	-0.824	-0.915	8.710	-3.440	-3.440	0.000	0.000	0.000	0.000
387	A	390	GLU	-1	-0.841	-0.915	6.891	-4.917	-4.917	0.000	0.000	0.000	0.000
388	A	391	MET	0	0.018	0.029	5.972	1.128	1.128	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.009	0.011	6.967	1.813	1.813	0.000	0.000	0.000	0.000
393	A	396	VAL	0	-0.019	-0.013	6.034	-0.759	-0.759	0.000	0.000	0.000	0.000
394	A	397	PHE	0	-0.022	-0.020	9.046	-0.946	-0.946	0.000	0.000	0.000	0.000
395	A	398	ILE	0	0.074	0.047	12.418	0.062	0.062	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.071	0.030	14.762	-0.278	-0.278	0.000	0.000	0.000	0.000
397	A	400	PRO	0	-0.028	0.001	16.245	0.008	0.008	0.000	0.000	0.000	0.000
398	A	401	SER	0	-0.022	-0.019	17.239	-0.119	-0.119	0.000	0.000	0.000	0.000
399	A	402	ASN	0	-0.021	-0.027	20.295	0.048	0.048	0.000	0.000	0.000	0.000
400	A	403	LEU	0	-0.013	-0.013	21.433	0.050	0.050	0.000	0.000	0.000	0.000
401	A	404	GLU	-1	-0.884	-0.933	21.417	0.188	0.188	0.000	0.000	0.000	0.000
402	A	405	ALA	0	0.009	0.015	22.517	0.037	0.037	0.000	0.000	0.000	0.000
403	A	406	VAL	0	-0.039	-0.008	17.414	0.002	0.002	0.000	0.000	0.000	0.000
404	A	407	PHE	0	-0.040	-0.028	19.610	-0.066	-0.066	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.007	-0.026	18.461	0.083	0.083	0.000	0.000	0.000	0.000
406	A	409	GLY	0	0.066	0.007	20.347	-0.169	-0.169	0.000	0.000	0.000	0.000
407	A	410	LEU	0	0.000	0.013	21.113	0.136	0.136	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.037	-0.008	18.407	0.054	0.054	0.000	0.000	0.000	0.000
409	A	412	HIS	0	-0.036	-0.006	15.990	0.151	0.151	0.000	0.000	0.000	0.000
410	A	413	GLN	0	0.021	-0.006	17.777	-0.073	-0.073	0.000	0.000	0.000	0.000
411	A	414	GLY	0	0.017	0.006	17.032	0.075	0.075	0.000	0.000	0.000	0.000
412	A	415	GLU	-1	-0.861	-0.942	10.503	4.749	4.749	0.000	0.000	0.000	0.000
413	A	416	ALA	0	-0.038	-0.013	11.746	0.643	0.643	0.000	0.000	0.000	0.000
414	A	417	LEU	0	-0.033	-0.014	12.398	0.279	0.279	0.000	0.000	0.000	0.000
415	A	418	GLU	-1	-0.865	-0.926	10.635	4.288	4.288	0.000	0.000	0.000	0.000
416	A	419	ILE	0	-0.025	-0.019	6.454	0.582	0.582	0.000	0.000	0.000	0.000
417	A	420	ALA	0	-0.036	-0.018	8.236	1.099	1.099	0.000	0.000	0.000	0.000
418	A	421	VAL	0	0.022	0.011	10.813	-0.088	-0.088	0.000	0.000	0.000	0.000
419	A	422	GLU	-1	-0.826	-0.906	8.089	4.807	4.807	0.000	0.000	0.000	0.000
420	A	423	GLY	0	0.002	-0.001	6.317	0.961	0.961	0.000	0.000	0.000	0.000
421	A	424	LEU	0	0.014	0.004	7.366	-0.934	-0.934	0.000	0.000	0.000	0.000
422	A	425	ARG	1	0.836	0.893	10.619	-3.623	-3.623	0.000	0.000	0.000	0.000
423	A	426	SER	0	-0.007	0.001	5.549	-1.303	-1.303	0.000	0.000	0.000	0.000
424	A	427	SER	0	-0.009	-0.016	7.500	-1.438	-1.438	0.000	0.000	0.000	0.000
425	A	428	LEU	0	0.007	0.008	8.721	-0.981	-0.981	0.000	0.000	0.000	0.000
426	A	429	LYS	1	0.949	0.972	10.718	-2.932	-2.932	0.000	0.000	0.000	0.000
427	A	430	THR	0	-0.045	-0.026	7.837	-0.426	-0.426	0.000	0.000	0.000	0.000
428	A	431	VAL	0	-0.060	-0.034	10.729	-0.498	-0.498	0.000	0.000	0.000	0.000
429	A	432	LEU	0	-0.029	-0.022	13.366	-0.141	-0.141	0.000	0.000	0.000	0.000
430	A	433	GLY	0	-0.049	-0.004	14.130	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	434	SER	-1	-0.975	-0.974	13.262	-1.033	-1.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)