FMO DATABASE

FMODB ID: 5385Z

Calculation Name: 1LRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LRZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A0A5

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6987051.709225
FMO2-HF: Nuclear repulsion	6824615.620681
FMO2-HF: Total energy	-162436.088545
FMO2-MP2: Total energy	-162917.034861

3D Structure

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.
-5.666	-2.621	22.484	-8.609	-16.919	-0.038

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 : 0 / q_Mulliken : 0.013 / q_NPA : 0.000

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	0.045	0.025	3.798	0.048	1.958	-0.029	-0.848	-1.033	0.003
4	A	4	THR	0	-0.059	-0.048	5.945	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.004	0.003	9.057	0.079	0.079	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	-0.005	9.114	0.103	0.103	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.013	-0.006	12.849	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.095	0.024	15.788	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.967	0.984	17.976	-0.466	-0.466	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.820	-0.893	12.231	0.868	0.868	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.000	0.009	13.907	0.063	0.063	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.032	0.006	15.152	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.009	0.007	15.829	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.007	-0.002	10.618	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.001	-0.009	14.450	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.783	-0.845	16.310	0.357	0.357	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.118	-0.059	15.753	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.023	-0.005	11.896	0.046	0.046	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.008	0.008	16.039	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.010	-0.017	17.294	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.004	0.021	17.395	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.036	0.012	18.795	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.074	0.034	21.261	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.010	0.005	21.646	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.041	-0.024	16.429	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.066	0.027	18.932	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.033	-0.003	20.267	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.076	0.046	22.005	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.022	0.024	22.507	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.008	-0.015	20.317	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.963	-0.993	22.715	0.179	0.179	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	0.006	25.898	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.927	0.965	24.143	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	-0.001	23.444	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.033	-0.004	26.740	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.974	-0.999	29.678	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.014	-0.002	29.911	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.053	-0.021	25.537	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.809	-0.873	22.293	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.026	-0.042	20.311	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.043	-0.015	16.249	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.019	0.029	15.123	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.020	0.003	10.780	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.056	0.008	8.464	0.100	0.100	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.043	-0.005	2.099	-1.345	-2.125	4.455	-1.033	-2.642	-0.001
46	A	46	LYS	1	0.846	0.922	3.966	-1.450	-1.057	0.000	-0.132	-0.260	0.000
47	A	47	ASN	0	0.011	-0.004	2.172	0.321	0.088	7.457	-4.364	-2.859	-0.027
48	A	48	ASN	0	0.024	-0.017	3.373	0.205	0.620	0.046	0.071	-0.532	0.000
49	A	49	ASN	0	-0.060	-0.008	4.863	-1.069	-1.070	-0.001	-0.010	0.012	0.000
50	A	50	ASN	0	-0.070	-0.038	6.843	-0.418	-0.418	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.804	-0.888	7.136	1.282	1.282	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.027	-0.020	6.343	0.574	0.574	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.003	-0.002	3.214	-0.716	0.048	0.235	-0.173	-0.827	-0.001
54	A	54	ALA	0	0.005	-0.012	6.542	0.076	0.076	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.003	0.004	8.209	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.067	-0.010	10.867	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.033	0.023	13.652	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.031	14.312	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.023	0.023	18.183	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.024	-0.015	21.707	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.056	0.025	23.407	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.018	0.001	27.089	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.030	0.020	27.791	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.001	0.000	30.082	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.916	0.959	32.132	0.043	0.043	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.010	0.006	29.514	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.061	-0.021	25.622	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.872	0.930	23.398	0.083	0.083	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.019	-0.025	24.267	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.026	-0.008	18.475	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.005	-0.035	21.189	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.012	-0.014	16.668	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.009	-0.019	18.221	0.044	0.044	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.927	0.981	20.369	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.003	0.020	16.263	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.053	-0.057	11.547	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.048	0.022	12.951	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.018	-0.032	6.749	0.202	0.202	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.809	-0.902	9.243	0.720	0.720	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.034	-0.050	9.753	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.860	-0.912	11.970	0.160	0.160	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.020	0.000	6.112	-0.533	-0.533	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.054	0.006	7.506	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.951	-0.970	4.529	-1.269	-1.198	-0.001	-0.005	-0.066	0.000
85	A	85	LEU	0	-0.022	-0.009	2.921	-0.822	-1.490	3.448	-0.572	-2.207	-0.001
86	A	86	VAL	0	0.021	0.011	4.014	0.204	0.299	-0.001	0.006	-0.101	0.000
87	A	87	HIS	0	-0.010	-0.011	6.131	0.046	0.046	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.014	-0.015	2.552	-4.277	-3.307	6.876	-1.537	-6.308	-0.011
89	A	89	PHE	0	0.055	0.013	4.578	-0.179	-0.070	-0.001	-0.012	-0.096	0.000
90	A	90	PHE	0	0.069	0.030	6.815	-0.176	-0.176	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.009	0.004	7.573	0.183	0.183	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.904	-0.969	5.477	-2.146	-2.146	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.028	0.039	8.684	0.116	0.116	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.012	-0.011	11.523	0.073	0.073	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.810	0.901	8.689	1.703	1.703	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.055	-0.040	11.827	0.040	0.040	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.064	0.019	13.626	0.053	0.053	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.901	0.957	15.785	0.499	0.499	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.897	0.960	12.759	0.603	0.603	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.029	-0.008	16.777	0.042	0.042	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.943	0.972	20.636	0.150	0.150	0.000	0.000	0.000	0.000
102	A	102	CYS	0	0.007	0.036	19.502	0.025	0.025	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.024	-0.005	22.194	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.031	-0.012	22.077	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	0.000	15.302	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.029	0.006	19.971	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.003	-0.013	15.716	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.732	-0.824	19.148	0.083	0.083	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.001	0.013	16.175	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.087	-0.061	18.230	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.005	-0.006	15.505	0.039	0.039	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.000	0.001	19.032	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.009	0.012	20.600	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.023	-0.035	22.940	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.041	0.038	23.774	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.010	0.010	28.853	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.047	0.039	32.520	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.038	-0.061	35.439	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.884	-0.926	37.979	0.042	0.042	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.052	-0.036	36.276	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.909	-0.940	36.343	0.030	0.030	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.017	-0.020	30.396	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.031	-0.031	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.004	-0.001	28.943	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.036	-0.016	23.300	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.006	-0.022	21.744	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.019	0.028	20.529	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.036	-0.044	17.222	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.822	-0.909	17.862	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.020	-0.001	10.947	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.018	-0.014	12.719	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.005	-0.006	15.700	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.848	-0.918	17.579	-0.186	-0.186	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.848	0.939	8.977	0.497	0.497	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.036	-0.014	12.032	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.044	0.033	15.536	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.016	-0.011	14.789	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.089	-0.029	10.379	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.065	-0.045	14.808	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.058	-0.043	13.439	0.027	0.027	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.894	-0.960	18.331	-0.150	-0.150	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.038	-0.016	21.856	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.019	-0.019	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.056	0.036	25.712	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.039	-0.024	25.053	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.053	-0.010	26.929	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.972	0.972	30.748	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.064	-0.032	33.472	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.014	-0.015	33.919	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.834	-0.896	31.981	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.036	-0.025	33.888	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.053	-0.029	28.908	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.061	-0.024	26.782	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.023	0.016	25.495	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.029	0.001	28.298	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.778	0.864	25.846	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.009	0.015	27.540	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.035	0.041	26.145	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.041	0.039	30.432	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.042	-0.040	28.163	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.015	0.010	31.393	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.866	-0.932	29.786	0.183	0.183	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.080	-0.048	30.813	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.962	0.993	26.957	-0.242	-0.242	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.961	-0.978	30.726	0.174	0.174	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.905	0.966	33.415	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.029	0.013	36.234	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.084	0.013	39.036	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.938	-0.975	41.063	0.088	0.088	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.853	-0.919	39.355	0.106	0.106	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.017	-0.005	36.399	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.027	-0.028	40.339	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.832	0.911	43.785	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.001	-0.003	38.843	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.042	0.026	42.083	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.774	-0.873	43.696	0.058	0.058	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.002	-0.026	46.273	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.029	-0.018	48.799	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.927	0.976	43.791	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.996	1.023	46.896	-0.067	-0.067	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.908	0.951	48.016	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.029	-0.023	48.994	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.068	0.037	45.200	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.887	0.928	48.021	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.881	0.950	50.782	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.012	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.901	0.977	46.957	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.913	0.959	50.783	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.032	-0.031	53.579	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.080	0.045	55.278	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.063	-0.006	49.717	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.864	0.936	49.802	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.009	-0.005	43.379	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.739	0.861	45.163	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.012	-0.029	39.242	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.033	-0.004	42.231	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.030	0.026	40.868	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.928	-0.992	40.018	0.075	0.075	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.792	-0.900	41.663	0.079	0.079	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.861	-0.922	44.671	0.071	0.071	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.016	-0.002	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.005	-0.027	43.462	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.065	0.047	46.378	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.005	0.011	39.261	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.830	0.920	41.868	-0.060	-0.060	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.056	-0.030	44.696	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.051	-0.019	45.185	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.078	-0.016	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.846	-0.944	38.112	0.049	0.049	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.842	-0.941	38.887	0.056	0.056	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.926	0.949	37.683	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	224	PHE	0	-0.012	0.011	31.651	0.007	0.007	0.000	0.000	0.000	0.000
213	A	225	TYR	0	0.056	0.012	34.433	0.007	0.007	0.000	0.000	0.000	0.000
214	A	226	TYR	0	-0.015	0.010	36.092	0.008	0.008	0.000	0.000	0.000	0.000
215	A	227	ASN	0	-0.013	-0.022	32.761	0.007	0.007	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.880	0.966	29.851	-0.098	-0.098	0.000	0.000	0.000	0.000
217	A	229	LEU	0	0.048	0.026	32.173	0.011	0.011	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.916	0.972	33.825	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	231	TYR	0	-0.036	-0.041	28.820	0.000	0.000	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.050	-0.039	26.603	0.013	0.013	0.000	0.000	0.000	0.000
221	A	233	LYS	1	0.929	0.973	29.260	-0.163	-0.163	0.000	0.000	0.000	0.000
222	A	234	ASP	-1	-0.862	-0.921	29.902	0.205	0.205	0.000	0.000	0.000	0.000
223	A	235	ARG	1	0.749	0.845	22.725	-0.304	-0.304	0.000	0.000	0.000	0.000
224	A	236	VAL	0	-0.049	-0.023	29.734	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	LEU	0	-0.002	0.019	32.632	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	238	VAL	0	0.004	-0.006	36.102	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	239	PRO	0	-0.028	0.010	38.573	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	240	LEU	0	0.026	0.003	41.550	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.007	-0.006	45.112	0.001	0.001	0.000	0.000	0.000	0.000
230	A	242	TYR	0	-0.022	-0.039	47.616	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	243	ILE	0	0.044	0.031	51.097	0.002	0.002	0.000	0.000	0.000	0.000
232	A	244	ASN	0	0.067	0.056	54.621	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	245	PHE	0	0.047	-0.019	56.386	0.000	0.000	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.861	-0.922	59.985	0.048	0.048	0.000	0.000	0.000	0.000
235	A	247	GLU	-1	-0.973	-0.991	55.448	0.065	0.065	0.000	0.000	0.000	0.000
236	A	248	TYR	0	0.022	0.016	58.375	0.000	0.000	0.000	0.000	0.000	0.000
237	A	249	ILE	0	0.005	-0.015	59.833	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	250	LYS	1	0.913	0.967	61.740	-0.056	-0.056	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.899	-0.955	57.505	0.060	0.060	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.014	-0.004	62.158	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	253	ASN	0	-0.027	-0.022	64.423	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.892	-0.934	62.855	0.052	0.052	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.994	-1.006	61.552	0.051	0.051	0.000	0.000	0.000	0.000
244	A	256	ARG	1	0.854	0.908	66.056	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	257	ASP	-1	-0.901	-0.947	69.421	0.040	0.040	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.059	-0.034	65.989	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	LEU	0	0.012	0.008	68.092	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	ASN	0	0.052	0.025	71.204	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.905	0.964	72.745	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.921	-0.982	70.712	0.040	0.040	0.000	0.000	0.000	0.000
251	A	263	LEU	0	0.028	0.007	74.252	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	ASN	0	0.028	-0.002	76.515	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	265	LYS	1	0.799	0.920	73.114	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	266	ALA	0	0.035	0.018	77.111	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	267	LEU	0	0.017	0.002	79.084	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	LYS	1	0.954	0.983	81.641	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.974	-0.986	80.112	0.031	0.031	0.000	0.000	0.000	0.000
258	A	270	ILE	0	-0.059	-0.037	81.352	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	271	GLU	-1	-0.914	-0.945	84.713	0.026	0.026	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.893	0.942	84.250	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	273	ARG	1	0.935	0.961	81.798	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	274	PRO	0	0.070	0.061	86.200	0.000	0.000	0.000	0.000	0.000	0.000
263	A	275	GLU	-1	-0.894	-0.939	87.729	0.023	0.023	0.000	0.000	0.000	0.000
264	A	276	ASN	0	-0.040	-0.035	81.277	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	LYS	1	1.022	1.004	80.528	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	278	LYS	1	0.937	0.964	74.296	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	279	ALA	0	0.039	0.025	77.820	0.001	0.001	0.000	0.000	0.000	0.000
268	A	280	HIS	0	0.013	-0.002	79.385	0.001	0.001	0.000	0.000	0.000	0.000
269	A	281	ASN	0	0.014	0.000	75.949	0.000	0.000	0.000	0.000	0.000	0.000
270	A	282	LYS	1	0.890	0.958	71.713	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.905	0.948	75.009	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	284	ASP	-1	-0.831	-0.905	76.422	0.029	0.029	0.000	0.000	0.000	0.000
273	A	285	ASN	0	-0.074	-0.038	69.287	0.001	0.001	0.000	0.000	0.000	0.000
274	A	286	LEU	0	0.008	0.003	71.155	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	GLN	0	-0.016	0.000	72.650	0.000	0.000	0.000	0.000	0.000	0.000
276	A	288	GLN	0	0.031	0.020	70.598	0.001	0.001	0.000	0.000	0.000	0.000
277	A	289	GLN	0	-0.044	-0.032	66.889	0.000	0.000	0.000	0.000	0.000	0.000
278	A	290	LEU	0	-0.003	0.002	69.161	0.001	0.001	0.000	0.000	0.000	0.000
279	A	291	ASP	-1	-0.788	-0.880	71.309	0.032	0.032	0.000	0.000	0.000	0.000
280	A	292	ALA	0	-0.028	-0.014	66.702	0.000	0.000	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.068	-0.035	66.151	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	GLU	-1	-0.899	-0.958	67.657	0.034	0.034	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.022	0.013	68.278	0.000	0.000	0.000	0.000	0.000	0.000
284	A	296	LYS	1	0.916	0.968	61.489	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.007	0.004	64.853	0.001	0.001	0.000	0.000	0.000	0.000
286	A	298	GLU	-1	-0.959	-0.978	66.811	0.033	0.033	0.000	0.000	0.000	0.000
287	A	299	GLU	-1	-0.976	-0.993	61.897	0.042	0.042	0.000	0.000	0.000	0.000
288	A	300	GLY	0	0.005	-0.007	62.653	0.000	0.000	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.968	0.978	63.645	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	302	ARG	1	0.994	1.007	63.610	-0.036	-0.036	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.060	-0.032	59.723	0.000	0.000	0.000	0.000	0.000	0.000
292	A	304	GLN	0	-0.047	-0.019	61.677	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.996	-0.995	62.733	0.035	0.035	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.980	-0.984	62.061	0.035	0.035	0.000	0.000	0.000	0.000
295	A	307	HIS	0	-0.084	-0.051	58.326	0.001	0.001	0.000	0.000	0.000	0.000
296	A	308	GLY	0	0.027	0.034	58.990	0.001	0.001	0.000	0.000	0.000	0.000
297	A	309	ASN	0	0.045	-0.001	58.307	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.856	-0.897	51.626	0.068	0.068	0.000	0.000	0.000	0.000
299	A	311	LEU	0	0.024	0.022	54.831	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	312	PRO	0	0.015	0.020	49.888	0.003	0.003	0.000	0.000	0.000	0.000
301	A	313	ILE	0	-0.017	-0.023	49.887	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	314	SER	0	-0.053	-0.065	45.889	0.000	0.000	0.000	0.000	0.000	0.000
303	A	315	ALA	0	0.023	0.037	43.362	0.002	0.002	0.000	0.000	0.000	0.000
304	A	316	GLY	0	-0.005	-0.003	39.799	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.012	0.002	33.500	0.003	0.003	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.015	-0.015	33.847	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	319	PHE	0	-0.003	0.006	28.538	0.000	0.000	0.000	0.000	0.000	0.000
308	A	320	ILE	0	-0.024	-0.018	29.439	0.000	0.000	0.000	0.000	0.000	0.000
309	A	321	ASN	0	0.016	-0.012	23.902	0.019	0.019	0.000	0.000	0.000	0.000
310	A	322	PRO	0	0.067	0.026	22.670	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	323	PHE	0	0.012	0.034	21.766	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.738	-0.850	23.831	0.196	0.196	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.015	0.030	27.143	0.002	0.002	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.040	-0.025	27.815	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	327	TYR	0	-0.016	-0.007	30.936	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.036	-0.018	30.902	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	329	ALA	0	-0.008	-0.007	33.773	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.053	0.017	37.356	0.005	0.005	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.028	0.027	40.826	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	332	THR	0	-0.062	-0.031	44.507	0.003	0.003	0.000	0.000	0.000	0.000
321	A	333	SER	0	0.052	0.044	47.771	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	334	ASN	0	-0.007	-0.034	51.347	0.001	0.001	0.000	0.000	0.000	0.000
323	A	335	ALA	0	0.019	0.017	53.340	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	336	PHE	0	0.064	0.039	54.114	0.000	0.000	0.000	0.000	0.000	0.000
325	A	337	ARG	1	0.979	0.995	48.012	-0.048	-0.048	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.038	-0.001	52.850	0.002	0.002	0.000	0.000	0.000	0.000
327	A	339	PHE	0	0.039	0.012	53.803	0.001	0.001	0.000	0.000	0.000	0.000
328	A	340	ALA	0	-0.076	-0.042	50.121	0.003	0.003	0.000	0.000	0.000	0.000
329	A	341	GLY	0	0.125	0.044	48.944	0.003	0.003	0.000	0.000	0.000	0.000
330	A	342	SER	0	-0.015	-0.007	45.020	0.005	0.005	0.000	0.000	0.000	0.000
331	A	343	TYR	0	-0.002	-0.026	44.204	0.003	0.003	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.010	0.022	44.690	0.004	0.004	0.000	0.000	0.000	0.000
333	A	345	VAL	0	0.046	0.023	40.869	0.005	0.005	0.000	0.000	0.000	0.000
334	A	346	GLN	0	0.004	0.020	38.685	0.011	0.011	0.000	0.000	0.000	0.000
335	A	347	TRP	0	-0.019	-0.011	39.848	0.006	0.006	0.000	0.000	0.000	0.000
336	A	348	GLU	-1	-0.884	-0.939	40.336	0.114	0.114	0.000	0.000	0.000	0.000
337	A	349	MET	0	0.010	0.007	35.449	0.006	0.006	0.000	0.000	0.000	0.000
338	A	350	ILE	0	-0.017	0.001	36.025	0.008	0.008	0.000	0.000	0.000	0.000
339	A	351	ASN	0	-0.019	-0.042	36.520	0.009	0.009	0.000	0.000	0.000	0.000
340	A	352	TYR	0	-0.015	0.017	32.133	0.008	0.008	0.000	0.000	0.000	0.000
341	A	353	ALA	0	0.001	-0.015	32.193	0.008	0.008	0.000	0.000	0.000	0.000
342	A	354	LEU	0	-0.035	-0.006	33.005	0.007	0.007	0.000	0.000	0.000	0.000
343	A	355	ASN	0	-0.053	-0.030	35.179	0.003	0.003	0.000	0.000	0.000	0.000
344	A	356	HIS	0	-0.071	-0.035	32.551	0.008	0.008	0.000	0.000	0.000	0.000
345	A	357	GLY	0	0.000	0.014	30.243	0.013	0.013	0.000	0.000	0.000	0.000
346	A	358	ILE	0	-0.030	0.019	27.751	0.016	0.016	0.000	0.000	0.000	0.000
347	A	359	ASP	-1	-0.881	-0.958	27.246	0.223	0.223	0.000	0.000	0.000	0.000
348	A	360	ARG	1	0.862	0.925	24.980	-0.215	-0.215	0.000	0.000	0.000	0.000
349	A	361	TYR	0	0.029	-0.016	28.954	0.003	0.003	0.000	0.000	0.000	0.000
350	A	362	ASN	0	0.020	-0.008	27.278	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	363	PHE	0	-0.039	-0.034	30.976	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	364	TYR	0	0.012	-0.030	26.820	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	365	GLY	0	-0.040	-0.018	31.939	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.027	0.000	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	367	SER	0	0.027	-0.023	33.767	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	368	GLY	0	0.058	0.030	33.863	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	369	LYS	1	0.866	0.931	34.711	-0.023	-0.023	0.000	0.000	0.000	0.000
358	A	370	PHE	0	0.021	0.018	34.411	0.002	0.002	0.000	0.000	0.000	0.000
359	A	371	THR	0	0.019	0.019	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	GLU	-1	-0.866	-0.951	43.285	0.035	0.035	0.000	0.000	0.000	0.000
361	A	373	ASP	-1	-0.971	-0.983	45.534	0.018	0.018	0.000	0.000	0.000	0.000
362	A	374	ALA	0	-0.011	0.014	41.380	0.000	0.000	0.000	0.000	0.000	0.000
363	A	375	GLU	-1	-0.923	-0.970	41.498	0.034	0.034	0.000	0.000	0.000	0.000
364	A	376	ASP	-1	-0.799	-0.883	38.372	0.050	0.050	0.000	0.000	0.000	0.000
365	A	377	ALA	0	0.057	0.029	41.847	0.005	0.005	0.000	0.000	0.000	0.000
366	A	378	GLY	0	-0.034	-0.028	43.697	0.002	0.002	0.000	0.000	0.000	0.000
367	A	379	VAL	0	-0.003	-0.010	39.698	0.003	0.003	0.000	0.000	0.000	0.000
368	A	380	VAL	0	0.059	0.031	38.354	0.006	0.006	0.000	0.000	0.000	0.000
369	A	381	LYS	1	0.888	0.947	40.567	-0.034	-0.034	0.000	0.000	0.000	0.000
370	A	382	PHE	0	-0.076	-0.038	41.170	0.001	0.001	0.000	0.000	0.000	0.000
371	A	383	LYS	1	0.877	0.942	35.751	-0.080	-0.080	0.000	0.000	0.000	0.000
372	A	384	LYS	1	0.921	0.965	39.144	-0.046	-0.046	0.000	0.000	0.000	0.000
373	A	385	GLY	0	-0.041	-0.027	40.291	0.002	0.002	0.000	0.000	0.000	0.000
374	A	386	TYR	0	-0.030	-0.042	38.919	0.000	0.000	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.038	-0.010	38.041	0.000	0.000	0.000	0.000	0.000	0.000
376	A	388	ALA	0	-0.046	-0.001	34.553	0.006	0.006	0.000	0.000	0.000	0.000
377	A	389	GLU	-1	-0.909	-0.958	29.756	0.112	0.112	0.000	0.000	0.000	0.000
378	A	390	ILE	0	-0.061	-0.030	30.977	0.005	0.005	0.000	0.000	0.000	0.000
379	A	391	ILE	0	0.005	0.007	25.100	0.001	0.001	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.777	-0.869	26.624	0.033	0.033	0.000	0.000	0.000	0.000
381	A	393	TYR	0	-0.023	-0.046	22.322	0.013	0.013	0.000	0.000	0.000	0.000
382	A	394	VAL	0	0.004	0.003	18.746	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	395	GLY	0	0.007	0.003	22.046	-0.021	-0.021	0.000	0.000	0.000	0.000
384	A	396	ASP	-1	-0.786	-0.885	21.681	0.042	0.042	0.000	0.000	0.000	0.000
385	A	397	PHE	0	0.008	0.002	18.794	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	398	ILE	0	0.014	0.000	20.607	0.008	0.008	0.000	0.000	0.000	0.000
387	A	399	LYS	1	0.909	0.982	14.843	0.405	0.405	0.000	0.000	0.000	0.000
388	A	400	PRO	0	-0.035	-0.022	20.011	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	401	ILE	0	-0.068	-0.041	18.123	-0.040	-0.040	0.000	0.000	0.000	0.000
390	A	402	ASN	0	-0.019	-0.014	21.611	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	403	LYS	1	1.032	0.995	22.897	0.249	0.249	0.000	0.000	0.000	0.000
392	A	404	PRO	0	0.047	0.031	26.828	0.012	0.012	0.000	0.000	0.000	0.000
393	A	405	VAL	0	0.018	0.014	28.720	0.011	0.011	0.000	0.000	0.000	0.000
394	A	406	TYR	0	0.033	0.004	26.753	0.008	0.008	0.000	0.000	0.000	0.000
395	A	407	ALA	0	0.038	0.023	28.893	0.010	0.010	0.000	0.000	0.000	0.000
396	A	408	ALA	0	-0.017	-0.008	31.591	0.009	0.009	0.000	0.000	0.000	0.000
397	A	409	TYR	0	-0.031	-0.040	29.701	0.008	0.008	0.000	0.000	0.000	0.000
398	A	410	THR	0	-0.046	-0.026	30.215	0.006	0.006	0.000	0.000	0.000	0.000
399	A	411	ALA	0	-0.026	-0.001	33.022	0.006	0.006	0.000	0.000	0.000	0.000
400	A	412	LEU	0	-0.056	-0.008	35.611	0.007	0.007	0.000	0.000	0.000	0.000

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