FMO DATABASE

FMODB ID: 4J7VN

Calculation Name: 4LQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LQL

Chain ID: A

ChEMBL ID:

UniProt ID: D9ILD9

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8955349.462505
FMO2-HF: Nuclear repulsion	8767716.448603
FMO2-HF: Total energy	-187633.013902
FMO2-MP2: Total energy	-188180.929204

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.
-1.665	0.762	0.307	-1.195	-1.538	0.005

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 : -0.021 / q_NPA : -0.029

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	LYS	1	0.917	0.944	3.604	0.568	1.830	0.008	-0.732	-0.537	0.002
4	A	4	MET	0	0.006	0.020	5.424	0.120	0.120	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.109	-0.054	2.631	-1.036	0.018	0.300	-0.446	-0.908	0.003
6	A	6	ASP	-1	-0.840	-0.897	4.674	-0.605	-0.494	-0.001	-0.017	-0.093	0.000
7	A	7	TYR	0	-0.076	-0.048	8.395	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.785	0.873	10.475	-0.219	-0.219	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.029	0.025	12.779	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.038	-0.015	16.456	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.033	0.012	19.954	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.016	-0.016	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.027	26.065	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	-0.016	28.961	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.036	0.008	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.025	0.015	35.764	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.000	-0.007	38.695	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.066	-0.034	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.030	-0.008	39.201	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.046	0.034	42.271	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.068	-0.042	39.784	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.943	-0.971	40.734	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.089	0.039	39.250	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.061	-0.028	35.471	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.070	0.045	34.577	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.844	-0.903	34.174	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.004	0.005	32.431	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.885	-0.964	29.930	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.768	0.872	28.784	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.799	-0.920	28.699	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.016	0.008	26.465	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.862	0.923	18.224	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.775	0.893	23.829	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.023	0.019	24.250	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.009	19.424	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.837	-0.901	19.481	0.060	0.060	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.020	0.001	19.506	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.031	0.015	18.548	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.089	-0.069	15.099	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.781	0.883	14.282	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.002	0.005	15.676	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.008	0.009	16.832	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.826	0.901	9.339	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.012	0.013	13.871	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.836	-0.897	9.934	0.157	0.157	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.030	-0.035	6.509	0.087	0.087	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.002	0.016	9.684	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.000	-0.003	12.642	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.810	-0.900	16.365	0.081	0.081	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.027	0.002	18.659	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.804	0.881	20.508	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.024	-0.016	24.455	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.024	0.029	28.134	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.028	0.022	30.472	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.011	0.013	31.980	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.026	-0.021	35.730	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.102	0.043	35.619	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.859	-0.899	35.451	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.028	-0.012	32.968	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.014	0.022	31.179	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.016	-0.002	30.507	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.764	0.889	28.532	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.018	-0.001	23.643	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.025	0.012	25.823	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.930	0.995	26.356	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.823	-0.937	24.215	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.037	0.026	21.525	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.012	0.006	21.183	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.063	-0.023	22.051	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.077	-0.041	16.075	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.817	-0.912	16.412	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.761	-0.855	12.238	0.143	0.143	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.073	-0.039	13.472	0.063	0.063	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.058	0.022	13.539	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.025	0.006	15.649	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.073	-0.034	18.828	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.039	0.023	18.128	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.023	-0.015	22.497	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.032	0.012	26.281	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.059	-0.012	28.777	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.022	0.001	31.764	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.027	0.008	33.461	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.031	-0.009	37.057	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.013	0.009	35.336	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.002	0.003	37.303	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.056	0.035	36.669	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.814	0.884	37.472	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.044	-0.032	36.702	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.083	0.014	29.190	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.024	0.009	33.966	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.835	0.898	34.988	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.006	-0.001	32.005	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.045	29.489	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.950	-0.971	31.313	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.018	-0.009	30.916	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.053	-0.007	24.194	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.047	-0.031	24.613	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.860	0.938	18.424	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.017	0.024	18.803	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.044	-0.024	21.820	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.013	0.029	20.755	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.087	-0.059	23.781	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.044	0.016	22.573	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.007	0.011	27.014	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.005	-0.029	26.986	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.043	-0.016	30.039	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.055	0.030	30.604	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.008	0.003	30.903	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.043	0.015	30.786	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.053	-0.023	34.355	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.056	0.016	38.156	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.010	0.025	39.648	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.006	-0.027	42.260	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.911	-0.928	44.389	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.072	-0.067	43.671	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.044	-0.009	43.147	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.851	-0.923	45.628	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.009	-0.036	45.603	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.991	-0.971	45.315	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.006	-0.015	38.509	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.022	0.001	41.188	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.068	-0.037	41.936	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.002	-0.018	35.876	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.042	0.037	34.921	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.004	0.012	36.815	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.025	-0.002	33.450	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.040	0.041	35.552	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.036	-0.011	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.027	-0.008	36.798	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.813	-0.928	32.770	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.908	0.938	34.231	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.824	-0.909	37.077	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.017	0.004	28.979	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.034	0.018	33.640	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.003	0.018	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.034	-0.026	34.836	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.027	0.008	30.516	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.042	0.028	33.438	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.813	0.906	35.509	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.029	-0.019	34.676	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.028	-0.001	34.412	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.050	0.028	28.361	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.024	0.003	26.209	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.017	-0.004	26.670	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.080	0.071	23.558	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.085	-0.055	25.544	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.077	0.049	23.292	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.031	-0.022	26.721	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.057	0.037	28.564	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.008	0.018	27.811	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.023	-0.011	23.953	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.008	0.003	23.304	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.967	24.231	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.008	0.006	22.296	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.785	-0.888	22.071	0.031	0.031	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.016	-0.006	22.911	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.049	-0.035	19.126	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.898	-0.943	18.476	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.035	-0.031	18.931	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.075	-0.041	17.868	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.008	-0.002	14.742	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.787	-0.901	15.261	0.054	0.054	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.025	-0.011	17.221	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.018	-0.020	13.490	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.015	-0.006	11.955	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.009	0.002	13.472	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.059	-0.020	16.521	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.007	-0.013	10.440	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.005	0.011	13.839	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.018	-0.024	15.645	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.004	-0.007	14.949	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.780	-0.877	11.613	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.010	-0.012	15.463	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.048	-0.023	18.724	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.072	-0.020	15.701	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.058	0.005	16.821	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.903	0.957	18.211	0.122	0.122	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.021	-0.001	19.904	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.052	0.044	22.587	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.718	0.827	24.518	0.035	0.035	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.060	0.034	24.128	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.036	0.016	29.460	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.794	-0.888	31.472	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.039	-0.036	32.829	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.044	-0.010	34.440	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.946	0.962	36.487	0.015	0.015	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.936	-0.974	40.117	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.026	0.002	35.943	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.002	0.000	37.588	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.039	0.010	32.779	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.020	0.026	31.763	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.749	-0.832	31.903	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.014	-0.019	33.960	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.815	-0.899	34.080	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.880	0.942	30.611	0.025	0.025	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.006	0.001	29.964	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.012	-0.018	30.822	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.011	0.001	27.722	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.057	0.032	25.575	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.092	-0.045	26.550	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.801	0.901	28.076	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.004	0.000	24.194	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.012	0.025	22.741	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.031	-0.018	20.730	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.012	-0.005	22.253	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.049	-0.025	23.765	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.815	-0.883	25.726	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.098	-0.054	27.594	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.012	0.004	25.542	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.021	-0.005	29.831	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.037	-0.011	31.076	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.077	-0.048	31.753	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.929	-0.971	29.932	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.033	0.032	25.454	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.024	-0.002	28.403	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.064	-0.034	30.900	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.021	0.004	24.224	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.035	0.005	26.244	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.051	-0.032	27.505	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.041	-0.012	28.663	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.063	-0.014	22.977	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.025	-0.002	25.267	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.781	-0.890	26.347	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.900	-0.961	25.977	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.801	-0.888	20.434	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.006	0.013	22.871	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.891	-0.954	25.155	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.017	0.015	22.158	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.067	0.029	21.036	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.083	-0.061	22.018	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.765	0.845	23.695	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.990	-0.980	17.681	0.071	0.071	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.007	-0.002	16.664	0.012	0.012	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.757	-0.858	20.769	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.089	-0.040	21.392	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.078	-0.039	17.556	0.015	0.015	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.013	18.576	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.946	-0.961	23.893	0.018	0.018	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.024	-0.001	27.414	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.000	0.005	29.425	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.989	-1.007	33.078	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.005	-0.006	35.445	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.780	-0.903	29.475	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.014	-0.005	31.733	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.791	-0.880	32.330	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.113	-0.070	34.898	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.787	-0.849	37.027	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.708	0.819	38.338	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.034	-0.002	35.360	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.084	0.062	31.574	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.006	0.009	31.957	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.049	-0.038	32.322	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.041	0.020	27.081	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.830	0.884	27.419	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.048	-0.035	28.365	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.073	0.049	26.250	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.016	-0.022	22.267	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.773	0.864	23.697	0.015	0.015	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.806	-0.917	25.060	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.091	-0.073	15.391	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.011	-0.011	18.919	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.025	0.008	20.922	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.007	0.004	20.613	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.837	0.909	12.585	0.123	0.123	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.753	0.864	17.679	0.044	0.044	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.005	-0.006	19.387	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.037	-0.015	18.194	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.919	-0.947	13.493	-0.330	-0.330	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.901	-0.953	16.408	-0.126	-0.126	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.123	-0.068	19.086	0.022	0.022	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.044	-0.002	17.302	0.010	0.010	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.082	-0.083	18.089	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.774	-0.888	14.531	-0.196	-0.196	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.013	-0.012	16.462	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.029	0.009	19.292	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.012	-0.003	22.748	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.884	-0.940	26.141	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.017	-0.023	28.670	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.104	0.057	32.363	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.139	-0.093	34.528	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.870	-0.910	35.098	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.046	0.042	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.887	-0.917	35.377	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.029	-0.033	36.007	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.032	-0.007	29.509	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.826	-0.872	31.794	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.014	0.002	31.030	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.016	0.013	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.025	0.020	25.577	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.009	-0.017	26.465	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.021	-0.008	21.981	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.000	0.005	21.850	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.039	0.014	20.473	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.036	-0.027	19.666	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.001	-0.004	17.315	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.032	0.016	15.741	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.056	-0.006	15.239	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.038	-0.019	12.694	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.810	-0.864	11.338	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.026	-0.006	11.169	-0.098	-0.098	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.031	-0.003	12.235	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.023	-0.009	15.282	0.023	0.023	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.024	-0.012	18.276	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.009	0.005	21.652	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.039	0.027	25.226	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.807	-0.902	28.044	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.057	0.030	29.936	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.787	-0.889	28.053	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.045	0.000	26.462	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.801	0.894	25.445	0.013	0.013	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.023	-0.009	24.567	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.041	0.047	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.039	0.008	20.516	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.016	-0.008	20.023	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.009	-0.022	18.076	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.807	0.888	11.748	0.263	0.263	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.028	-0.014	15.331	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.014	-0.014	15.787	0.009	0.009	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.855	0.926	12.818	0.075	0.075	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.044	-0.028	11.011	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.026	-0.013	11.072	0.036	0.036	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.006	0.006	12.332	0.022	0.022	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.811	-0.918	5.903	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.108	-0.060	6.918	0.004	0.004	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.874	0.956	9.849	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.033	0.015	12.593	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.013	-0.006	15.410	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.001	0.015	16.755	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.003	0.016	19.603	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.057	-0.028	22.298	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.751	-0.873	25.679	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.887	-0.949	29.511	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.052	-0.033	31.113	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.045	-0.028	34.565	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.008	0.008	36.240	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.836	-0.911	38.432	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.010	0.003	40.107	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.843	0.900	42.893	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.017	-0.007	43.590	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.047	-0.022	42.828	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	HIS	0	-0.077	-0.039	39.700	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.883	-0.930	39.549	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.022	0.027	34.929	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.035	-0.024	32.349	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.025	-0.008	32.028	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.003	-0.003	30.048	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.008	-0.009	27.706	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	HIS	0	0.002	0.001	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.042	-0.016	29.256	0.003	0.003	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.005	-0.006	28.202	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.838	-0.914	24.094	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.036	-0.019	23.682	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.693	-0.833	17.426	-0.036	-0.036	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.035	0.023	17.348	0.006	0.006	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.111	-0.086	13.634	0.010	0.010	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.025	-0.020	16.229	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	ALA	0	-0.011	0.008	19.061	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.025	-0.029	19.911	0.006	0.006	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.890	-0.925	21.110	0.031	0.031	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.838	0.914	17.548	-0.043	-0.043	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.047	0.027	23.148	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.750	0.863	24.239	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.010	0.001	27.646	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.721	-0.866	30.714	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.081	-0.035	33.032	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	HIS	0	0.001	-0.002	33.795	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.122	-0.065	35.871	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.044	0.038	34.032	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.034	-0.027	37.933	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.035	-0.023	34.415	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.065	0.032	36.037	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.077	-0.032	37.419	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.788	0.871	37.045	0.018	0.018	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.905	-0.949	35.979	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.845	-0.936	35.681	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.038	0.023	30.242	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.017	0.033	28.946	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.748	0.846	26.656	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.008	0.014	20.803	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.019	-0.014	25.095	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	381	PHE	0	0.014	-0.008	22.449	0.004	0.004	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.032	0.006	25.625	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.021	-0.011	23.938	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.032	0.024	21.463	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.905	-0.949	23.613	0.010	0.010	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.015	-0.003	23.823	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.756	0.826	23.972	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.038	0.015	23.254	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.035	-0.019	23.548	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.880	-0.925	24.168	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	ILE	0	0.007	0.000	23.678	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	THR	0	-0.010	-0.028	26.263	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.022	-0.007	26.298	0.002	0.002	0.000	0.000	0.000	0.000
394	A	394	SER	0	0.011	0.010	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	TYR	0	-0.042	-0.029	32.656	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.041	-0.032	34.696	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.938	-0.953	37.948	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.947	-0.987	38.108	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	GLY	0	-0.006	-0.002	35.264	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.067	-0.052	30.331	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.799	0.904	31.400	0.002	0.002	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.034	0.014	24.754	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.040	-0.017	29.414	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.070	0.044	28.061	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	TYR	0	0.003	-0.010	28.780	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	PRO	0	0.037	0.026	28.422	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.053	-0.018	27.276	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ASP	-1	-0.815	-0.911	28.405	0.010	0.010	0.000	0.000	0.000	0.000
409	A	409	CYS	0	-0.054	-0.007	25.188	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.824	0.911	27.462	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.061	0.026	29.570	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.002	-0.006	30.628	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.928	-0.970	33.601	0.008	0.008	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.082	-0.051	35.962	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.834	-0.893	33.944	0.008	0.008	0.000	0.000	0.000	0.000
416	A	416	MET	0	-0.085	-0.058	34.440	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.034	0.017	35.581	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.873	0.927	36.791	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.030	-0.010	31.913	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.028	0.026	33.280	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.046	0.029	28.090	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.024	0.027	25.627	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.898	0.943	27.562	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.027	0.024	23.830	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.036	-0.012	27.886	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	426	TRP	0	-0.003	-0.007	28.600	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.022	-0.028	30.676	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.018	0.006	32.447	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.747	-0.819	31.008	0.008	0.008	0.000	0.000	0.000	0.000
430	A	430	ILE	0	-0.089	-0.050	34.136	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.041	0.021	37.079	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	LEU	0	0.024	0.014	36.000	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.016	-0.029	38.530	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.834	-0.886	41.120	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.062	0.028	37.125	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.061	0.031	37.502	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.758	0.846	38.421	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	438	GLN	0	-0.014	-0.002	38.844	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	TRP	0	0.118	0.049	29.887	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	MET	0	-0.071	-0.036	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.772	0.891	39.775	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.010	-0.025	36.219	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.033	0.035	36.520	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLY	0	0.008	0.021	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.041	-0.037	32.787	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	HIS	0	0.003	0.006	32.319	0.001	0.001	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.729	0.862	27.946	0.019	0.019	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.020	0.011	26.995	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	VAL	0	-0.007	0.002	20.422	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.016	0.000	22.577	0.004	0.004	0.000	0.000	0.000	0.000
451	A	451	THR	0	-0.002	-0.027	18.901	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.045	0.011	19.255	0.003	0.003	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.059	-0.014	15.582	0.004	0.004	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.001	0.002	15.776	0.005	0.005	0.000	0.000	0.000	0.000
455	A	455	SER	0	-0.004	-0.017	19.271	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.817	-0.898	22.744	0.011	0.011	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.893	-0.943	23.194	0.019	0.019	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.005	-0.010	18.439	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.007	-0.002	21.154	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.835	-0.901	22.945	0.019	0.019	0.000	0.000	0.000	0.000
461	A	461	GLN	0	0.012	-0.019	22.013	0.004	0.004	0.000	0.000	0.000	0.000
462	A	462	LEU	0	0.023	0.019	18.494	0.002	0.002	0.000	0.000	0.000	0.000
463	A	463	ALA	0	0.023	0.016	21.850	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.718	0.838	25.412	-0.024	-0.024	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.053	-0.028	20.586	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	PHE	0	0.045	0.033	20.307	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.783	0.886	25.961	-0.015	-0.015	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.009	-0.001	26.456	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.834	-0.911	29.677	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	PHE	0	0.053	0.025	24.099	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	ILE	0	-0.062	-0.014	30.235	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	ASN	0	0.005	-0.018	28.220	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.052	-0.024	32.270	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.870	0.929	33.401	-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)