FMO DATABASE

FMODB ID: VQ121

Calculation Name: 5ITG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ITG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWR5

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	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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9135634.668488
FMO2-HF: Nuclear repulsion	8947700.96878
FMO2-HF: Total energy	-187933.699708
FMO2-MP2: Total energy	-188483.475722

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.
-19.651	-9.046	11.587	-7.341	-14.85	-0.034

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 : -0.026 / q_NPA : -0.011

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	THR	0	0.019	0.014	3.590	-3.523	-1.940	0.022	-0.786	-0.818	0.001
4	A	4	ARG	1	0.890	0.929	4.932	2.227	2.227	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.921	-0.957	6.344	-1.207	-1.207	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.003	-0.004	8.126	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.063	-0.021	2.709	-0.142	0.574	0.196	-0.149	-0.763	0.000
8	A	8	LYS	1	0.918	0.972	2.709	-2.304	-1.389	1.204	-0.864	-1.254	-0.011
9	A	9	SER	0	-0.059	-0.022	2.514	0.783	1.533	0.211	-0.244	-0.717	-0.001
10	A	10	LEU	0	-0.029	-0.011	2.431	-1.492	0.814	3.040	-1.868	-3.479	-0.005
11	A	11	PRO	0	0.041	0.019	2.752	-0.738	-2.150	3.852	-0.175	-2.266	0.011
12	A	12	ALA	0	0.010	0.003	5.583	-0.670	-0.675	-0.001	-0.016	0.022	0.000
13	A	13	ASN	0	-0.038	-0.020	7.924	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.026	-0.009	6.280	-0.226	-0.226	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.006	0.014	8.643	0.073	0.073	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.003	-0.009	7.997	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.000	-0.009	9.521	0.087	0.087	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.026	0.000	12.582	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.047	-0.089	14.653	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.877	-0.925	14.592	-0.482	-0.482	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.032	-0.035	11.752	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.880	-0.934	15.020	-0.538	-0.538	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.077	-0.035	17.180	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.096	-0.041	16.942	0.039	0.039	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.914	0.953	20.715	0.238	0.238	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.048	-0.029	22.594	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.071	0.050	24.403	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.066	-0.034	24.790	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.027	0.031	25.348	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.811	0.903	24.226	0.258	0.258	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.034	0.011	25.836	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.020	0.009	26.705	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	0.014	19.897	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.011	0.018	21.894	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.041	-0.008	19.498	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.035	0.029	20.826	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.023	0.009	20.091	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.824	0.905	14.404	0.577	0.577	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.068	0.055	18.097	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.855	0.940	19.805	0.231	0.231	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.787	-0.859	22.661	-0.246	-0.246	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.003	-0.003	18.499	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.012	0.003	17.946	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.014	-0.023	19.735	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.016	0.008	20.945	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.735	-0.837	14.191	-0.616	-0.616	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.068	-0.045	18.650	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.030	0.000	20.761	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.008	-0.001	18.057	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.959	-0.970	19.704	-0.250	-0.250	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.090	-0.035	21.324	0.024	0.024	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.052	-0.034	24.690	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.062	0.030	22.274	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.926	-0.954	23.036	-0.233	-0.233	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.001	-0.016	23.997	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.031	0.027	20.150	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.009	-0.010	20.494	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.013	0.011	20.770	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.007	-0.017	21.686	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.012	0.009	22.962	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.046	-0.020	25.739	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.047	-0.003	26.430	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.028	-0.007	28.112	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.061	0.018	28.425	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.043	-0.011	27.859	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.860	-0.942	26.258	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.992	0.989	21.684	0.137	0.137	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.040	-0.023	22.987	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.982	0.972	23.121	0.091	0.091	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.977	1.022	16.221	0.149	0.149	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.874	0.935	18.769	0.268	0.268	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.016	-0.018	18.354	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.934	-0.974	18.263	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.881	-0.954	14.376	-0.326	-0.326	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.008	-0.009	13.793	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.880	0.946	13.943	0.310	0.310	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.006	0.012	12.595	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.009	0.007	9.119	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.783	-0.885	10.214	-1.209	-1.209	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.116	-0.066	12.512	0.077	0.077	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.007	0.009	7.713	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.042	-0.037	10.196	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.073	-0.051	8.238	0.072	0.072	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.002	-0.009	10.339	0.138	0.138	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.017	-0.015	12.483	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.841	-0.908	14.294	-0.296	-0.296	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.015	-0.039	17.766	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.026	0.018	19.910	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.011	0.006	23.117	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.033	-0.007	24.062	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.006	0.000	22.501	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.874	0.938	19.501	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.041	0.032	15.903	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.045	-0.003	14.477	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.037	0.018	9.347	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.983	1.008	10.318	0.533	0.533	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.004	-0.012	5.809	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.019	0.000	9.256	0.130	0.130	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.033	-0.016	11.760	-0.143	-0.143	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.019	0.031	13.484	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.089	-0.028	16.300	0.060	0.060	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.906	0.930	13.072	0.652	0.652	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.832	-0.926	17.827	-0.358	-0.358	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.010	-0.006	18.935	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.005	-0.003	20.760	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.017	0.001	24.215	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.057	0.014	26.390	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.057	-0.041	29.504	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.057	-0.017	28.098	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.838	-0.935	29.871	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.017	-0.003	31.233	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.931	-0.966	33.486	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.018	0.018	28.550	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.037	-0.011	28.737	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	-0.007	30.441	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.961	0.990	30.055	0.176	0.176	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.000	-0.007	24.992	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.001	-0.005	29.990	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.039	-0.005	32.548	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.888	-0.920	30.812	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.011	-0.022	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.007	0.005	29.307	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.075	-0.013	27.191	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.923	0.967	29.812	0.180	0.180	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.028	-0.014	29.618	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.015	0.018	29.805	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.001	-0.027	26.687	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.041	-0.026	28.940	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.034	-0.007	26.626	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.048	-0.023	28.544	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.061	-0.035	30.736	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.861	-0.949	32.886	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.037	0.021	36.454	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.043	-0.013	34.984	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.026	-0.040	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.087	-0.049	38.512	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.002	0.007	41.315	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.021	0.022	43.889	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.886	-0.962	43.432	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.039	-0.008	46.942	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.076	-0.038	49.762	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.041	0.030	47.966	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.044	-0.038	48.056	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.010	0.010	41.413	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.809	-0.915	45.286	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.027	-0.012	45.922	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.932	-0.971	48.199	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.014	0.001	41.405	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.024	-0.004	43.419	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.017	0.007	39.642	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.021	0.019	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.941	0.977	43.309	0.059	0.059	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.032	-0.012	42.895	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.705	-0.848	39.691	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.001	-0.011	42.954	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.866	0.957	46.336	0.059	0.059	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.077	-0.044	43.946	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.028	0.022	42.789	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.880	-0.940	41.529	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.900	0.939	37.870	0.089	0.089	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.030	0.018	37.017	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.073	-0.042	35.735	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.045	-0.043	35.133	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.043	0.012	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.016	-0.010	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.039	0.020	38.615	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.036	-0.025	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.015	0.008	34.512	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.020	0.011	36.710	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.721	-0.824	39.075	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.032	-0.023	35.924	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.018	-0.014	37.931	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.823	0.901	40.125	0.090	0.090	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.816	0.906	38.393	0.109	0.109	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.793	0.885	34.077	0.141	0.141	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.020	0.017	40.612	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.856	-0.936	44.121	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.106	-0.045	41.920	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.023	-0.006	43.915	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.048	-0.019	40.427	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.864	0.925	38.151	0.120	0.120	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.025	0.034	38.877	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.002	0.001	34.273	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.009	-0.002	34.060	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.022	-0.001	33.953	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	MET	0	0.021	-0.004	28.322	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.013	-0.021	31.377	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.041	-0.031	27.868	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.740	-0.842	29.744	-0.163	-0.163	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.029	-0.028	31.742	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.009	-0.001	33.421	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.951	0.975	37.116	0.072	0.072	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.030	-0.021	39.953	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.052	0.025	33.926	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.082	0.049	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.012	-0.019	38.698	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.036	-0.003	39.174	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.030	0.004	37.069	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.960	0.992	39.033	0.085	0.085	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.885	0.948	42.050	0.077	0.077	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.006	0.001	40.121	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.006	-0.016	35.487	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.017	0.013	41.460	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.003	0.007	44.840	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.002	-0.005	42.890	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.010	44.280	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.937	0.970	45.796	0.063	0.063	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.047	-0.019	48.060	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.871	0.955	45.296	0.078	0.078	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.834	-0.951	48.311	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.028	-0.008	49.838	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.935	-0.961	51.407	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.014	0.018	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.039	-0.032	46.766	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.893	0.959	47.597	0.061	0.061	0.000	0.000	0.000	0.000
216	A	216	TRP	0	0.069	0.040	41.875	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.026	-0.026	41.960	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-1.027	-1.023	44.057	-0.078	-0.078	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.909	-0.943	46.211	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.082	-0.034	43.449	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.017	-0.005	39.855	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.017	-0.015	38.076	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.008	-0.025	38.086	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.008	0.026	35.490	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.013	-0.009	36.783	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.003	-0.011	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.043	0.003	33.934	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.038	-0.020	29.162	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.801	-0.907	29.331	-0.121	-0.121	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.722	0.847	20.303	0.259	0.259	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.004	-0.002	24.906	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.014	-0.022	20.315	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.007	-0.002	21.147	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.017	-0.011	21.053	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.033	0.028	15.362	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.017	-0.001	18.630	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.048	0.006	15.965	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.935	-0.979	14.996	0.049	0.049	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.021	0.013	15.598	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.048	0.019	12.214	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.971	0.982	10.831	-0.283	-0.283	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.933	0.976	10.697	0.043	0.043	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.003	0.004	11.369	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.037	0.006	6.478	-0.353	-0.353	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.063	-0.016	6.518	-0.201	-0.201	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.057	-0.023	8.663	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.023	-0.009	7.000	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.005	-0.003	4.669	0.218	0.382	-0.001	-0.034	-0.129	0.000
249	A	249	LEU	0	-0.048	-0.030	2.369	-10.419	-6.724	2.990	-2.620	-4.065	-0.029
250	A	250	ASP	-1	-0.933	-0.978	2.895	2.157	3.936	0.075	-0.567	-1.286	0.000
251	A	251	ASP	-1	-0.762	-0.861	4.566	-1.955	-1.841	-0.001	-0.018	-0.095	0.000
252	A	252	ASP	-1	-0.839	-0.921	7.678	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.146	-0.073	10.961	0.181	0.181	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.012	0.048	10.121	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.057	-0.043	12.133	0.156	0.156	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.010	-0.005	14.630	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.004	-0.006	17.039	0.027	0.027	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.741	-0.844	19.996	-0.153	-0.153	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.831	-0.939	21.681	-0.168	-0.168	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.031	-0.010	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.003	-0.004	23.403	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.045	0.004	26.362	0.011	0.011	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.005	-0.012	26.267	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.008	0.028	30.272	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.016	-0.015	31.310	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.745	-0.870	34.619	-0.094	-0.094	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.841	-0.918	36.780	-0.124	-0.124	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.016	-0.010	37.741	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.003	-0.013	32.298	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.013	0.019	37.419	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.840	-0.925	36.196	-0.122	-0.122	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.001	0.001	34.643	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.758	0.856	31.458	0.133	0.133	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.019	0.018	26.739	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.006	0.010	27.300	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.050	-0.007	26.510	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.772	-0.885	28.398	-0.150	-0.150	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.865	0.938	27.380	0.155	0.155	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.001	0.015	24.305	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.032	-0.017	25.818	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.053	-0.012	27.536	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.007	0.003	29.915	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	MET	0	0.012	0.014	31.524	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.056	-0.027	35.715	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.003	-0.002	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.832	-0.889	42.314	-0.079	-0.079	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.004	-0.008	37.454	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.028	-0.048	40.279	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.878	-0.949	42.960	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.030	-0.009	36.658	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.825	-0.907	38.614	-0.096	-0.096	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.031	0.004	39.860	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.015	0.014	38.947	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.907	0.961	33.232	0.121	0.121	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.014	0.000	38.239	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.868	0.892	40.740	0.058	0.058	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.073	-0.015	39.924	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.035	0.023	33.240	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.029	-0.017	36.190	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.009	0.016	38.811	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.021	-0.004	40.098	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.034	0.006	32.789	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.013	0.006	38.210	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.063	-0.009	41.174	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.027	0.000	36.574	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	CYS	0	-0.018	-0.026	37.357	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	PHE	0	0.001	0.018	40.049	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.007	0.000	43.510	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.053	0.018	40.602	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.002	0.002	40.141	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.031	-0.005	41.946	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.001	0.013	42.449	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.030	-0.016	41.811	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.084	-0.082	37.244	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.914	-0.946	32.438	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.008	0.011	30.864	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.029	-0.031	32.075	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.787	-0.886	29.342	-0.052	-0.052	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.826	-0.903	31.997	-0.032	-0.032	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.010	-0.013	34.464	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.110	-0.048	33.198	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.925	-0.968	32.044	-0.037	-0.037	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.775	-0.834	36.541	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	324	SER	0	0.020	-0.005	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.882	-0.940	42.374	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.017	-0.004	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.009	0.020	38.290	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.012	-0.016	41.281	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.009	-0.008	44.592	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.026	0.040	38.783	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.948	0.965	40.066	0.039	0.039	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.038	-0.021	43.756	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	TYR	0	0.039	0.030	44.481	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.018	0.007	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.002	0.002	44.796	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.897	0.944	46.988	0.035	0.035	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.745	-0.849	49.221	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.008	0.000	44.528	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.005	0.006	43.415	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.072	-0.036	47.006	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.021	0.004	49.817	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.008	0.018	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.927	0.975	46.833	0.061	0.061	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.022	-0.002	43.924	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.006	0.010	40.384	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.003	-0.002	42.083	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.001	-0.003	38.908	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.054	-0.001	37.552	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.033	0.019	39.030	0.003	0.003	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.091	0.028	39.718	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.928	-0.973	40.862	-0.055	-0.055	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.038	0.028	37.813	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	TYR	0	0.030	0.010	34.938	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.842	0.918	36.511	0.051	0.051	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.867	-0.933	35.889	-0.059	-0.059	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.073	-0.057	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.004	0.004	32.629	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.028	-0.015	34.100	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	SER	0	0.005	0.000	30.096	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.794	0.888	28.789	0.127	0.127	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.029	-0.013	29.477	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.030	-0.029	30.473	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.025	-0.026	23.735	0.006	0.006	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.925	0.933	25.385	0.041	0.041	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.062	-0.017	21.013	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.068	-0.030	20.707	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.047	-0.016	25.178	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.789	-0.875	27.724	-0.084	-0.084	0.000	0.000	0.000	0.000
369	A	369	GLN	0	0.032	0.006	28.988	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	THR	0	-0.012	-0.035	33.022	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.036	0.004	36.450	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.862	0.926	31.556	0.084	0.084	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.040	0.005	33.365	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.009	-0.013	36.791	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.091	-0.049	37.578	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.814	-0.923	40.272	-0.062	-0.062	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.014	0.018	42.830	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.023	0.004	44.121	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	SER	0	0.012	-0.011	43.841	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.802	0.906	37.418	0.066	0.066	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.007	0.018	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	GLN	0	-0.030	-0.015	46.685	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.030	-0.007	43.107	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	PHE	0	-0.032	-0.038	39.510	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	385	TRP	0	-0.038	-0.029	44.371	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.003	-0.013	47.717	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.893	-0.946	48.784	-0.048	-0.048	0.000	0.000	0.000	0.000
388	A	388	THR	0	0.010	-0.006	47.651	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.009	0.012	50.570	0.002	0.002	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.818	0.878	53.401	0.042	0.042	0.000	0.000	0.000	0.000
391	A	391	ARG	1	0.943	0.989	51.608	0.047	0.047	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.038	-0.006	54.459	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.014	0.006	56.221	0.002	0.002	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.937	-0.971	57.449	-0.038	-0.038	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.965	-0.991	57.125	-0.036	-0.036	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.879	0.943	60.070	0.028	0.028	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.858	0.938	52.859	0.038	0.038	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.817	-0.926	56.128	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.079	0.039	55.900	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	SER	0	-0.107	-0.050	55.419	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.811	0.874	49.723	0.034	0.034	0.000	0.000	0.000	0.000
402	A	402	ILE	0	0.046	0.032	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.019	-0.001	51.998	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	404	PHE	0	0.025	0.003	47.108	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.048	0.019	48.253	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.007	0.005	48.916	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.013	-0.013	51.384	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	SER	0	0.017	-0.002	47.344	0.002	0.002	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.049	-0.045	46.080	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.037	-0.024	48.315	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.746	-0.853	50.738	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.037	0.007	44.325	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.037	0.019	47.212	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.827	0.914	48.852	0.020	0.020	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.013	0.019	46.871	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.919	0.958	47.204	0.017	0.017	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.787	-0.874	43.360	-0.017	-0.017	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.886	-0.970	46.241	-0.017	-0.017	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.823	0.924	40.723	0.016	0.016	0.000	0.000	0.000	0.000
420	A	420	GLY	0	-0.056	-0.016	46.159	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	GLY	0	-0.050	-0.007	43.903	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.033	-0.025	44.845	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	TYR	0	-0.073	-0.062	42.134	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.851	-0.940	42.871	-0.022	-0.022	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.029	0.000	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	SER	0	0.007	-0.002	40.865	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.713	-0.838	42.934	-0.047	-0.047	0.000	0.000	0.000	0.000
428	A	428	PRO	0	-0.022	-0.012	42.412	0.002	0.002	0.000	0.000	0.000	0.000
429	A	429	THR	0	0.013	0.011	45.543	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	TYR	0	-0.022	-0.018	48.577	0.002	0.002	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.054	0.028	50.313	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.926	-0.979	53.044	-0.024	-0.024	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.062	-0.031	55.476	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.833	-0.923	53.167	-0.030	-0.030	0.000	0.000	0.000	0.000
435	A	435	TRP	0	0.060	0.017	47.008	0.002	0.002	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.926	0.976	53.555	0.020	0.020	0.000	0.000	0.000	0.000
437	A	437	LEU	0	-0.057	-0.038	56.640	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.008	-0.010	52.032	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.874	0.951	49.656	0.024	0.024	0.000	0.000	0.000	0.000
440	A	440	ALA	0	-0.025	0.017	55.054	0.001	0.001	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.901	-0.961	57.734	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	442	ASP	-1	-0.826	-0.847	59.821	-0.019	-0.019	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.013	-0.035	57.749	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLU	-1	-0.946	-0.987	59.830	-0.020	-0.020	0.000	0.000	0.000	0.000
445	A	445	SER	0	-0.037	-0.062	60.023	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	SER	0	0.008	-0.004	54.872	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.053	0.026	55.857	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.881	0.936	57.767	0.023	0.023	0.000	0.000	0.000	0.000
449	A	449	LEU	0	-0.051	0.003	52.082	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.098	0.028	52.355	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ALA	0	0.003	0.007	49.936	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	452	PHE	0	-0.042	-0.034	51.067	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	ASP	-1	-0.824	-0.904	53.962	-0.035	-0.035	0.000	0.000	0.000	0.000
454	A	454	GLY	0	-0.045	-0.007	53.279	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	TRP	0	0.029	-0.005	51.113	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.835	0.920	56.764	0.034	0.034	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.838	-0.883	59.200	-0.035	-0.035	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.034	-0.010	58.322	0.001	0.001	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.855	-0.911	62.149	-0.025	-0.025	0.000	0.000	0.000	0.000
460	A	460	THR	0	-0.063	-0.055	59.584	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	SER	0	-0.006	-0.014	61.830	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.951	-0.980	62.631	-0.024	-0.024	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.007	-0.008	55.652	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.798	-0.891	59.069	-0.028	-0.028	0.000	0.000	0.000	0.000
465	A	465	GLN	0	-0.015	-0.014	60.457	0.001	0.001	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.942	0.985	57.390	0.024	0.024	0.000	0.000	0.000	0.000
467	A	467	VAL	0	0.024	0.007	55.415	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.002	0.006	57.339	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	VAL	0	-0.054	-0.031	59.725	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.012	-0.010	54.371	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.852	0.931	54.761	0.024	0.024	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.861	0.948	56.168	0.018	0.018	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.008	0.004	55.560	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	ILE	0	-0.033	-0.002	50.980	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	ARG	1	0.721	0.852	53.499	0.019	0.019	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.985	-0.986	55.437	-0.011	-0.011	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.860	0.914	55.717	0.012	0.012	0.000	0.000	0.000	0.000
478	A	478	GLY	0	0.065	0.059	51.628	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	VAL	0	0.012	-0.023	46.775	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	480	LYS	1	0.819	0.883	43.838	0.020	0.020	0.000	0.000	0.000	0.000
481	A	481	ALA	0	-0.031	0.000	49.611	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ALA	0	-0.032	-0.018	52.452	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.062	-0.011	47.305	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	484	PRO	0	-0.047	-0.015	51.192	0.002	0.002	0.000	0.000	0.000	0.000

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