FMO DATABASE

FMODB ID: 159KZ

Calculation Name: 1C7N-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: 1C7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q56257

Base Structure: X-ray

Registration Date: 2025-09-02

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	394
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7374115.3746
FMO2-HF: Nuclear repulsion	7213379.026123
FMO2-HF: Total energy	-160736.348477
FMO2-MP2: Total energy	-161201.724429

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.
-50.303	-37.423	13.259	-9.49	-16.647	-0.091

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 : 0.799 / q_NPA : 0.919

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	TYR	0	-0.051	-0.072	2.320	-4.225	1.037	4.151	-3.400	-6.013	-0.030
4	A	4	ASP	-1	-0.769	-0.830	4.739	-20.673	-20.606	-0.001	-0.010	-0.055	0.000
47	A	47	PRO	0	0.016	0.007	2.228	0.788	1.242	3.772	-1.145	-3.081	0.002
48	A	48	GLU	-1	-0.719	-0.852	2.559	-73.798	-69.219	3.653	-3.092	-5.140	-0.039
49	A	49	LEU	0	0.035	0.015	3.769	4.979	5.098	0.007	-0.001	-0.124	0.000
51	A	51	GLU	-1	-0.962	-0.989	2.524	-49.695	-47.296	1.677	-1.842	-2.234	-0.024
5	A	5	PHE	0	-0.034	-0.020	8.012	0.169	0.169	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.076	-0.062	11.175	1.550	1.550	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.008	-0.042	11.908	1.734	1.734	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.778	0.868	14.232	12.180	12.180	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.058	-0.021	14.258	0.228	0.228	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	0.004	17.268	0.641	0.641	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.750	0.823	17.669	13.931	13.931	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.984	1.007	21.510	10.162	10.162	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.031	-0.021	24.950	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.002	0.002	19.834	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.016	0.028	23.016	-0.294	-0.294	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.009	0.009	21.945	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.055	0.013	23.923	0.239	0.239	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.779	0.902	20.540	13.823	13.823	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.002	-0.027	20.819	0.294	0.294	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.898	-0.963	26.213	-10.264	-10.264	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.040	-0.016	29.058	0.376	0.376	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.013	0.014	26.679	0.207	0.207	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.030	-0.006	27.294	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.049	-0.015	32.311	0.353	0.353	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.018	-0.013	32.786	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.038	-0.039	34.151	0.402	0.402	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.017	0.023	34.188	-0.259	-0.259	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.937	-0.967	35.035	-7.878	-7.878	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.065	-0.025	30.535	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.041	0.025	31.375	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.064	-0.052	28.214	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.918	-0.957	25.792	-10.366	-10.366	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.002	0.017	25.493	-0.442	-0.442	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.000	-0.003	20.854	-0.289	-0.289	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.014	0.012	23.357	0.178	0.178	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.059	-0.028	22.379	-0.602	-0.602	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.102	0.053	24.709	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.047	0.020	24.078	-0.223	-0.223	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.037	-0.010	22.433	-0.443	-0.443	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.804	-0.877	18.909	-13.972	-13.972	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.055	-0.015	14.144	-0.200	-0.200	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.738	-0.836	16.593	-14.217	-14.217	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.024	0.004	11.099	-0.560	-0.560	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.954	0.972	9.207	20.427	20.427	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.025	-0.022	9.416	-0.666	-0.666	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.019	0.010	5.549	-1.126	-1.126	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.035	-0.012	6.189	2.880	2.880	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.037	0.019	6.146	2.414	2.414	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.038	-0.038	8.220	2.445	2.445	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.913	0.962	7.712	26.134	26.134	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.988	1.005	9.925	23.022	23.022	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.025	-0.024	11.606	1.317	1.317	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.043	13.872	1.207	1.207	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.929	-0.945	13.702	-16.516	-16.516	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.970	-0.989	14.889	-17.828	-17.828	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.056	-0.024	17.809	1.037	1.037	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.029	0.015	19.730	0.332	0.332	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.039	-0.018	19.354	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.022	0.011	23.131	0.403	0.403	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.024	-0.017	25.314	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.021	-0.003	21.944	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.033	0.001	25.311	0.157	0.157	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.023	0.007	22.870	-0.451	-0.451	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.060	0.021	20.894	0.347	0.347	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.791	-0.910	23.679	-11.340	-11.340	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.843	-0.903	18.537	-16.049	-16.049	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.033	-0.009	18.752	-0.789	-0.789	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.879	0.926	20.402	10.716	10.716	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.937	0.975	21.971	12.472	12.472	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.029	-0.018	16.080	-0.548	-0.548	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.008	-0.006	18.847	-0.489	-0.489	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.850	0.929	20.808	11.523	11.523	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.856	0.914	16.605	18.213	18.213	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.015	-0.008	12.896	-0.831	-0.831	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.009	0.000	18.872	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.981	1.001	22.370	13.286	13.286	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.872	-0.939	18.354	-16.122	-16.122	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.857	0.935	12.132	21.485	21.485	0.000	0.000	0.000	0.000
83	A	83	HIS	1	0.792	0.889	19.102	15.174	15.174	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.017	0.008	22.803	0.821	0.821	0.000	0.000	0.000	0.000
85	A	85	TRP	0	0.015	0.004	24.890	0.329	0.329	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.897	-0.961	25.899	-11.335	-11.335	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.007	0.019	24.941	0.294	0.294	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.040	0.023	28.155	-0.488	-0.488	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.002	-0.016	26.077	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.855	-0.929	28.421	-9.680	-9.680	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.031	0.004	29.924	0.121	0.121	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.037	-0.006	24.498	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.022	0.018	28.227	0.109	0.109	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.023	-0.026	23.964	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.036	-0.006	26.189	0.403	0.403	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.044	0.023	25.038	-0.488	-0.488	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.034	0.020	24.134	0.208	0.208	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.013	0.003	24.520	0.277	0.277	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.028	0.019	27.067	0.316	0.316	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.040	0.010	28.562	0.343	0.343	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.004	0.013	29.572	0.297	0.297	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.023	0.012	30.755	0.264	0.264	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.009	-0.004	33.254	0.313	0.313	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.024	0.001	34.307	0.451	0.451	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.021	0.013	35.091	0.195	0.195	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.006	-0.009	36.937	0.228	0.228	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.854	0.932	36.266	8.311	8.311	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.751	-0.845	39.848	-7.110	-7.110	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.056	-0.036	38.088	0.174	0.174	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.028	-0.003	42.203	0.109	0.109	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.895	0.945	44.713	6.146	6.146	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.054	0.008	47.305	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.027	-0.015	48.496	0.121	0.121	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.782	-0.864	46.675	-6.431	-6.431	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.016	-0.005	46.177	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.021	-0.014	39.349	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.008	-0.005	41.278	0.037	0.037	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.013	0.017	37.122	-0.229	-0.229	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.001	0.001	36.804	0.181	0.181	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.039	-0.031	36.745	-0.254	-0.254	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.073	0.041	36.259	0.065	0.065	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.023	-0.020	32.600	-0.248	-0.248	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.001	-0.014	27.481	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.096	0.051	29.736	0.114	0.114	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.033	-0.035	30.202	0.262	0.262	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.000	-0.001	30.800	0.114	0.114	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.051	0.025	35.057	0.193	0.193	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.037	-0.014	34.960	0.132	0.132	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.007	35.214	0.181	0.181	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.004	0.020	37.317	0.139	0.139	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.972	0.983	40.613	7.163	7.163	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.045	-0.026	38.992	0.255	0.255	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.042	-0.016	38.752	0.040	0.040	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.912	-0.945	43.163	-6.259	-6.259	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.823	0.916	43.329	7.211	7.211	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.875	0.919	45.453	6.409	6.409	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.041	0.018	41.171	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.063	-0.018	43.320	0.181	0.181	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.873	-0.943	42.134	-7.405	-7.405	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.062	-0.041	41.502	0.220	0.220	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.872	-0.909	41.215	-7.793	-7.793	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.054	-0.027	35.825	0.085	0.085	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.016	-0.004	40.320	0.169	0.169	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.805	-0.889	38.735	-7.983	-7.983	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.822	0.891	39.661	7.466	7.466	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.841	-0.899	39.339	-7.628	-7.628	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.018	0.008	36.313	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.101	-0.074	32.271	-0.188	-0.188	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.052	0.025	34.661	0.257	0.257	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.025	-0.022	35.747	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.046	0.020	36.128	0.112	0.112	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.754	-0.855	39.879	-6.711	-6.711	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.021	-0.016	39.272	0.068	0.068	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.007	0.019	44.218	0.154	0.154	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.834	0.916	45.370	6.995	6.995	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.060	0.012	40.555	0.073	0.073	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.873	-0.936	44.799	-6.383	-6.383	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.927	0.977	47.321	6.050	6.050	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.001	-0.004	45.354	0.111	0.111	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.003	-0.018	45.641	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.885	0.943	47.287	6.190	6.190	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.905	-0.932	50.262	-5.922	-5.922	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.971	0.970	49.877	5.724	5.724	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.050	-0.022	50.366	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.024	-0.026	45.900	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.875	0.942	44.299	6.452	6.452	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.015	0.014	39.549	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.036	0.002	37.638	0.117	0.117	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.013	0.002	33.398	-0.185	-0.185	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.006	-0.007	32.252	0.066	0.066	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.028	0.004	28.492	-0.302	-0.302	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.012	0.018	28.453	0.129	0.129	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.048	0.005	23.367	-0.274	-0.274	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.031	-0.023	26.646	-0.168	-0.168	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.015	0.004	26.924	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.001	-0.009	28.810	0.211	0.211	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.002	-0.013	29.586	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.062	0.035	27.021	0.018	0.018	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.683	0.791	27.468	9.339	9.339	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.004	-0.014	25.106	-0.233	-0.233	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.045	-0.017	28.374	0.333	0.333	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.957	0.975	30.744	9.262	9.262	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.958	0.951	29.071	10.863	10.863	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.874	-0.937	33.949	-7.797	-7.797	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.787	-0.862	34.324	-8.940	-8.940	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.026	0.005	31.197	0.155	0.155	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.027	0.013	35.906	0.295	0.295	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.985	1.001	38.837	7.603	7.603	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.015	-0.009	36.465	0.178	0.178	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.875	0.941	38.172	7.981	7.981	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.839	-0.902	39.868	-7.334	-7.334	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.071	-0.041	42.785	0.201	0.201	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.000	0.006	39.798	0.159	0.159	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.009	-0.002	41.343	0.099	0.099	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.846	0.951	44.409	6.825	6.825	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.063	-0.036	45.789	0.131	0.131	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.877	-0.952	46.502	-6.493	-6.493	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.104	-0.032	42.660	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.039	0.056	37.785	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.012	-0.001	34.902	0.022	0.022	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.015	-0.048	34.311	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.015	-0.036	30.213	0.088	0.088	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.869	-0.948	26.743	-11.533	-11.533	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.691	-0.837	25.371	-11.180	-11.180	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.044	-0.014	21.557	-0.652	-0.652	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.023	-0.002	20.964	-0.776	-0.776	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.034	0.006	19.969	-0.405	-0.405	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.792	-0.866	16.154	-17.107	-17.107	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.072	-0.026	15.700	-0.876	-0.876	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.009	0.002	18.386	0.831	0.831	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.041	-0.002	18.546	-0.978	-0.978	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.013	-0.037	18.948	0.190	0.190	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.006	0.011	21.341	0.484	0.484	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.022	0.006	23.682	0.752	0.752	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.907	-0.957	23.479	-13.746	-13.746	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.058	-0.042	23.465	0.382	0.382	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.019	-0.009	25.261	0.060	0.060	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.014	0.020	25.577	0.159	0.159	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.004	0.015	28.125	0.280	0.280	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.018	-0.026	30.624	0.250	0.250	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.071	-0.048	29.454	0.079	0.079	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.041	-0.023	31.606	0.073	0.073	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.833	-0.932	34.512	-7.681	-7.681	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.826	-0.904	35.268	-9.112	-9.112	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.017	-0.006	37.992	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.037	-0.016	36.024	0.088	0.088	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.002	0.017	34.757	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.911	-0.950	36.229	-8.116	-8.116	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.801	0.892	39.067	7.442	7.442	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.034	-0.044	33.298	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.057	-0.007	31.858	-0.102	-0.102	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.015	0.011	27.383	0.161	0.161	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.021	-0.015	27.583	-0.198	-0.198	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.006	-0.005	22.470	-0.374	-0.374	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.043	-0.002	20.638	0.227	0.227	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.035	0.036	15.107	-0.176	-0.176	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.004	-0.007	15.677	-0.848	-0.848	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.877	0.943	17.102	12.729	12.729	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.018	-0.024	13.718	-0.114	-0.114	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.036	-0.004	9.840	-0.889	-0.889	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.020	0.023	12.035	0.200	0.200	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.020	0.013	12.874	0.286	0.286	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.012	-0.003	15.630	0.614	0.614	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.004	0.001	18.492	0.551	0.551	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.014	0.001	14.494	0.242	0.242	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.021	0.001	18.500	0.238	0.238	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.026	-0.013	19.491	0.586	0.586	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.032	-0.014	20.840	-0.626	-0.626	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.023	0.020	20.475	0.532	0.532	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.011	0.011	24.313	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.005	0.005	25.246	0.106	0.106	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.012	-0.005	29.173	0.208	0.208	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.900	0.954	32.939	8.453	8.453	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.049	0.023	34.833	0.102	0.102	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.044	0.016	37.757	-0.107	-0.107	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.838	-0.905	39.091	-7.353	-7.353	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.023	-0.021	37.110	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.871	0.944	33.068	9.032	9.032	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.914	-0.947	36.197	-8.032	-8.032	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.831	0.890	38.702	7.279	7.279	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.004	-0.005	31.732	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.023	-0.018	34.401	-0.188	-0.188	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.870	0.927	36.035	7.226	7.226	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.024	-0.017	38.139	0.138	0.138	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.825	0.911	29.541	9.618	9.618	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.871	-0.937	34.370	-8.948	-8.948	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.037	-0.002	36.377	0.087	0.087	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.061	-0.040	37.045	0.072	0.072	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.038	-0.027	31.638	-0.245	-0.245	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.022	0.029	32.277	-0.124	-0.124	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.021	-0.008	27.760	-0.161	-0.161	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.027	0.000	25.295	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.055	0.033	26.106	-0.161	-0.161	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.016	0.015	20.760	-0.267	-0.267	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.078	0.032	19.442	-0.770	-0.770	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.038	0.018	15.676	-0.609	-0.609	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.047	0.024	16.024	-0.948	-0.948	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.066	-0.063	17.635	-0.584	-0.584	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.898	0.939	13.174	18.346	18.346	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.043	0.017	12.659	-1.336	-1.336	0.000	0.000	0.000	0.000
281	A	281	CYS	0	-0.007	0.005	12.976	-1.074	-1.074	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.838	-0.884	14.581	-18.921	-18.921	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.036	0.024	8.165	-0.613	-0.613	0.000	0.000	0.000	0.000
284	A	284	CYS	0	-0.067	-0.039	9.871	-2.659	-2.659	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.005	-0.021	11.019	-0.788	-0.788	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.747	0.858	11.684	19.229	19.229	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.927	-0.966	6.584	-33.680	-33.680	0.000	0.000	0.000	0.000
288	A	288	CYS	0	-0.075	-0.012	6.311	-4.982	-4.982	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.039	0.012	7.396	0.833	0.833	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.967	0.976	4.834	40.327	40.327	0.000	0.000	0.000	0.000
291	A	291	TRP	0	0.043	0.030	5.279	1.207	1.207	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.009	0.005	6.621	2.843	2.843	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.854	-0.936	9.591	-25.233	-25.233	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.052	-0.027	8.980	1.580	1.580	0.000	0.000	0.000	0.000
295	A	295	CYS	0	-0.003	-0.001	9.943	2.635	2.635	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.032	0.011	12.055	1.539	1.539	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.923	0.963	12.167	23.080	23.080	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.005	0.008	12.732	1.027	1.027	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.016	0.012	15.625	1.189	1.189	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.808	-0.902	18.028	-13.574	-13.574	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.897	0.951	18.035	17.225	17.225	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.046	0.022	18.047	0.853	0.853	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.033	0.015	21.378	1.009	1.009	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.835	0.904	22.731	13.588	13.588	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.001	0.010	21.479	0.378	0.378	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.012	0.002	25.065	0.446	0.446	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.819	0.905	27.463	10.217	10.217	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.900	-0.948	28.516	-9.996	-9.996	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.020	0.012	29.292	0.383	0.383	0.000	0.000	0.000	0.000
310	A	310	PHE	0	0.019	-0.005	30.879	0.310	0.310	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.866	-0.922	32.934	-9.201	-9.201	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.020	-0.002	32.927	0.289	0.289	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.080	-0.044	33.207	0.360	0.360	0.000	0.000	0.000	0.000
314	A	314	HIS	1	0.827	0.923	35.993	8.297	8.297	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.088	0.055	37.628	-0.082	-0.082	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.853	-0.925	38.934	-7.726	-7.726	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.043	-0.011	35.081	0.034	0.034	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.821	0.900	35.275	7.916	7.916	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.054	0.028	29.707	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.003	0.004	30.869	-0.173	-0.173	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.025	0.000	25.783	-0.298	-0.298	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.023	-0.003	23.096	0.351	0.351	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.747	-0.826	25.307	-10.597	-10.597	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.009	0.000	22.524	-0.537	-0.537	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.038	-0.014	21.670	0.547	0.547	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.006	-0.008	17.866	-0.158	-0.158	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.052	-0.029	20.957	0.046	0.046	0.000	0.000	0.000	0.000
328	A	328	GLN	0	0.014	-0.006	24.511	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	TRP	0	-0.026	-0.002	26.874	0.083	0.083	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.004	-0.012	29.044	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.821	-0.895	32.660	-7.798	-7.798	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.057	0.001	33.066	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.824	0.887	38.327	7.935	7.935	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.069	-0.031	41.277	0.227	0.227	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.033	0.005	39.024	0.146	0.146	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.859	0.942	43.179	6.839	6.839	0.000	0.000	0.000	0.000
337	A	337	MET	0	0.012	0.028	41.480	0.100	0.100	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.819	-0.898	43.672	-6.910	-6.910	0.000	0.000	0.000	0.000
339	A	339	HIS	0	0.038	-0.020	40.122	0.023	0.023	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.792	0.891	40.208	7.265	7.265	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.030	0.008	41.901	-0.073	-0.073	0.000	0.000	0.000	0.000
342	A	342	MET	0	-0.058	-0.017	37.642	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.742	-0.811	36.854	-8.010	-8.010	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.914	-0.959	37.331	-7.563	-7.563	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.014	-0.008	37.224	-0.084	-0.084	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.022	0.001	33.657	-0.176	-0.176	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.016	0.020	33.890	-0.183	-0.183	0.000	0.000	0.000	0.000
348	A	348	HIS	1	0.889	0.938	35.048	7.690	7.690	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.879	0.956	37.464	7.360	7.360	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.022	0.007	33.536	-0.058	-0.058	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.012	0.023	31.961	-0.493	-0.493	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.029	-0.009	28.277	-0.442	-0.442	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.051	0.020	28.308	0.215	0.215	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.042	0.005	27.923	-0.484	-0.484	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.834	-0.932	28.843	-10.402	-10.402	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.795	-0.885	30.590	-8.648	-8.648	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.030	0.008	34.254	0.041	0.041	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.017	-0.056	35.335	0.072	0.072	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.021	0.002	32.051	0.114	0.114	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.088	-0.047	30.295	-0.140	-0.140	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.063	0.032	35.775	0.019	0.019	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.846	-0.938	39.492	-7.191	-7.191	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.000	0.012	40.720	0.039	0.039	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.055	-0.036	37.435	-0.122	-0.122	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.035	-0.020	38.078	-0.134	-0.134	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.014	0.002	40.000	0.082	0.082	0.000	0.000	0.000	0.000
367	A	367	PHE	0	-0.014	-0.006	35.030	-0.094	-0.094	0.000	0.000	0.000	0.000
368	A	368	GLU	0	-0.041	-0.061	32.067	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.778	0.896	26.312	10.757	10.757	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.006	0.018	24.929	-0.055	-0.055	0.000	0.000	0.000	0.000
371	A	371	ASN	0	-0.076	-0.050	20.652	-0.744	-0.744	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.031	0.007	20.667	-0.107	-0.107	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.021	-0.002	16.253	-0.730	-0.730	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.041	0.017	16.770	-0.159	-0.159	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.017	0.006	14.718	-0.073	-0.073	0.000	0.000	0.000	0.000
376	A	376	SER	0	0.011	-0.021	16.624	0.507	0.507	0.000	0.000	0.000	0.000
377	A	377	SER	0	-0.029	-0.001	18.911	0.390	0.390	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.068	0.032	19.379	0.617	0.617	0.000	0.000	0.000	0.000
379	A	379	ILE	0	-0.020	0.010	20.582	0.616	0.616	0.000	0.000	0.000	0.000
380	A	380	GLN	0	0.046	0.015	23.184	0.835	0.835	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.849	-0.917	22.599	-12.095	-12.095	0.000	0.000	0.000	0.000
382	A	382	SER	0	-0.025	-0.025	24.964	0.523	0.523	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.003	0.008	26.675	0.377	0.377	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.788	-0.877	29.102	-8.658	-8.658	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.825	0.923	26.928	10.644	10.644	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.010	-0.001	31.424	0.326	0.326	0.000	0.000	0.000	0.000
387	A	387	ASN	0	-0.046	-0.044	33.235	0.523	0.523	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.838	0.915	33.681	9.068	9.068	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.083	0.056	36.489	0.218	0.218	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.011	-0.022	36.378	0.202	0.202	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.858	0.942	36.614	8.431	8.431	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.912	-0.956	40.723	-7.287	-7.287	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.102	-0.051	41.633	0.190	0.190	0.000	0.000	0.000	0.000
394	A	394	LYS	0	-0.076	-0.015	43.639	0.023	0.023	0.000	0.000	0.000	0.000

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