FMO DATABASE

FMODB ID: 52YLZ

Calculation Name: 3TQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q83BZ6

Base Structure: X-ray

Registration Date: 2023-06-22

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	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8578490.692897
FMO2-HF: Nuclear repulsion	8393888.781918
FMO2-HF: Total energy	-184601.910979
FMO2-MP2: Total energy	-185141.273869

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-20.504	-11.766	6.03	-4.874	-9.892	-0.031

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.017

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	7	GLN	0	-0.008	-0.009	3.049	-2.090	0.865	0.112	-1.060	-2.008	0.008
4	A	8	HIS	0	0.013	0.018	4.693	-0.472	-0.215	-0.001	-0.021	-0.235	0.000
5	A	9	ARG	1	0.833	0.913	6.072	0.317	0.317	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.009	0.016	8.627	0.007	0.007	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.005	0.003	12.010	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.038	-0.012	14.371	0.048	0.048	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.051	0.018	17.118	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.882	-0.942	20.370	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.012	-0.013	22.201	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	16	GLY	0	-0.023	-0.028	25.031	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.028	0.007	25.024	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.013	-0.010	24.681	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.047	-0.030	22.982	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.105	0.078	20.673	0.015	0.015	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.068	0.023	17.576	0.003	0.003	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.115	-0.067	17.300	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.075	0.043	17.298	0.026	0.026	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.053	0.011	13.519	0.030	0.030	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.862	0.925	12.943	0.118	0.118	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.927	0.974	13.271	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.022	0.014	10.863	0.042	0.042	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.743	0.845	8.020	0.455	0.455	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-1.022	-1.013	9.119	0.128	0.128	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.045	-0.008	11.658	0.032	0.032	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.043	0.036	7.693	0.085	0.085	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.034	-0.023	6.511	0.472	0.472	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.052	-0.043	4.790	-0.427	-0.284	-0.001	-0.007	-0.135	0.000
30	A	34	CYS	0	-0.015	0.013	6.827	0.053	0.053	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.804	-0.881	10.074	-0.842	-0.842	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.046	-0.035	12.271	0.082	0.082	0.000	0.000	0.000	0.000
33	A	37	MET	0	-0.003	0.020	14.345	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.050	0.029	18.436	0.033	0.033	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.063	-0.043	22.216	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.951	-0.972	24.300	-0.124	-0.124	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.040	-0.009	18.886	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.895	-0.954	22.691	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-1.004	-1.011	21.823	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.994	-0.991	20.442	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.079	0.037	16.947	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.009	-0.003	16.678	0.041	0.041	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.910	0.943	17.264	0.069	0.069	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.887	-0.946	15.685	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	49	PHE	0	-0.033	-0.007	10.259	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.055	-0.014	12.328	0.022	0.022	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.018	0.007	12.419	0.057	0.057	0.000	0.000	0.000	0.000
48	A	52	HIS	0	0.059	0.009	9.089	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.024	-0.007	13.252	0.013	0.013	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.005	0.011	15.109	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.023	-0.012	16.620	0.024	0.024	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.002	0.008	19.356	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.033	0.000	21.712	0.015	0.015	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.009	-0.023	23.625	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.100	0.047	26.183	0.009	0.009	0.000	0.000	0.000	0.000
56	A	60	PRO	0	-0.076	-0.041	29.418	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.846	-0.904	30.572	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	71	ALA	0	-0.019	-0.042	30.281	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	PRO	0	-0.003	0.018	25.163	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.013	-0.005	26.167	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.081	0.035	21.610	0.013	0.013	0.000	0.000	0.000	0.000
62	A	75	ILE	0	0.001	0.001	22.004	0.010	0.010	0.000	0.000	0.000	0.000
63	A	76	PHE	0	-0.030	-0.020	22.963	0.020	0.020	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.918	-0.965	25.617	0.056	0.056	0.000	0.000	0.000	0.000
65	A	78	ILE	0	-0.076	-0.023	18.991	0.016	0.016	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.008	-0.008	20.727	0.011	0.011	0.000	0.000	0.000	0.000
67	A	80	CYS	0	-0.060	-0.009	17.169	0.014	0.014	0.000	0.000	0.000	0.000
68	A	81	PRO	0	0.005	0.004	17.532	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	82	VAL	0	0.018	0.006	19.136	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.002	0.000	20.045	0.005	0.005	0.000	0.000	0.000	0.000
71	A	84	GLY	0	0.022	0.014	22.124	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	85	ILE	0	-0.057	-0.038	21.806	0.007	0.007	0.000	0.000	0.000	0.000
73	A	86	CYS	0	-0.055	-0.019	25.635	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	87	TYR	0	0.066	0.049	28.673	0.004	0.004	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.017	0.004	26.161	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	MET	0	-0.070	-0.015	27.140	0.006	0.006	0.000	0.000	0.000	0.000
77	A	90	GLN	0	-0.028	-0.031	29.168	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.026	-0.007	29.284	0.002	0.002	0.000	0.000	0.000	0.000
79	A	92	MET	0	-0.027	0.014	26.961	0.001	0.001	0.000	0.000	0.000	0.000
80	A	93	ALA	0	-0.020	-0.017	29.478	0.004	0.004	0.000	0.000	0.000	0.000
81	A	94	TYR	0	-0.058	-0.034	33.018	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	95	GLN	0	0.012	-0.009	29.484	0.000	0.000	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.048	0.011	29.198	0.005	0.005	0.000	0.000	0.000	0.000
84	A	97	GLY	0	-0.004	-0.015	33.461	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	98	GLY	0	0.059	0.028	36.044	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.940	0.965	38.139	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	100	VAL	0	-0.042	-0.008	35.359	0.003	0.003	0.000	0.000	0.000	0.000
88	A	101	ASN	0	-0.001	0.005	38.282	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	102	ARG	1	0.885	0.946	36.472	0.009	0.009	0.000	0.000	0.000	0.000
90	A	103	THR	0	0.040	0.018	34.552	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.072	-0.008	37.477	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.826	0.878	38.051	0.027	0.027	0.000	0.000	0.000	0.000
93	A	106	ALA	0	-0.006	0.003	36.290	0.002	0.002	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.798	-0.895	37.364	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.045	-0.027	31.456	0.003	0.003	0.000	0.000	0.000	0.000
96	A	109	GLY	0	-0.017	-0.005	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	HIS	0	-0.051	-0.017	34.185	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	ALA	0	0.002	0.003	34.877	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.004	0.013	34.973	0.001	0.001	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.023	0.001	31.136	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.968	0.975	35.215	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.010	0.002	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.049	-0.022	34.282	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	117	ASN	0	-0.022	-0.024	31.939	0.012	0.012	0.000	0.000	0.000	0.000
105	A	118	PRO	0	0.074	0.020	30.281	0.000	0.000	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.001	0.013	27.838	0.014	0.014	0.000	0.000	0.000	0.000
107	A	120	PHE	0	0.011	-0.004	23.342	0.010	0.010	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.063	-0.044	21.971	0.019	0.019	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.038	-0.024	24.243	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.912	-0.926	25.319	0.217	0.217	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.000	-0.006	25.743	0.016	0.016	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.095	-0.066	23.902	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.864	-0.939	27.769	0.126	0.126	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.885	-0.943	30.492	0.098	0.098	0.000	0.000	0.000	0.000
115	A	128	GLN	0	-0.056	-0.039	32.516	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	129	VAL	0	0.049	0.025	35.828	0.004	0.004	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.013	0.006	38.292	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	131	PRO	0	0.002	-0.025	41.548	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	GLN	0	-0.030	-0.010	44.056	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	GLY	0	-0.017	0.007	41.488	0.002	0.002	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.927	-0.969	38.844	0.079	0.079	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.034	0.031	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.018	-0.018	35.333	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.007	0.002	28.302	0.005	0.005	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.903	-0.933	31.966	0.055	0.055	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.033	-0.040	29.726	0.005	0.005	0.000	0.000	0.000	0.000
127	A	140	TRP	0	0.000	-0.004	29.374	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	141	MET	0	-0.010	-0.009	30.436	0.003	0.003	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.031	-0.028	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	143	HIS	0	0.003	-0.017	33.429	0.005	0.005	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.031	0.008	36.652	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.804	-0.885	32.053	0.005	0.005	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.020	-0.009	34.521	0.006	0.006	0.000	0.000	0.000	0.000
134	A	147	VAL	0	0.080	0.006	33.747	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.050	-0.029	37.050	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.963	-0.984	39.406	0.041	0.041	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.002	0.008	35.042	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	PRO	0	0.000	0.017	33.089	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	PRO	0	0.006	-0.010	36.103	0.005	0.005	0.000	0.000	0.000	0.000
140	A	153	GLY	0	-0.062	-0.034	33.652	0.002	0.002	0.000	0.000	0.000	0.000
141	A	154	PHE	0	0.001	0.009	28.938	0.009	0.009	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.879	-0.940	33.102	0.113	0.113	0.000	0.000	0.000	0.000
143	A	156	ALA	0	-0.016	-0.014	33.441	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.010	0.005	29.653	0.006	0.006	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.025	-0.009	31.891	0.005	0.005	0.000	0.000	0.000	0.000
146	A	159	CYS	0	-0.084	-0.006	34.045	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	160	THR	0	0.003	-0.009	36.941	0.001	0.001	0.000	0.000	0.000	0.000
148	A	161	ASP	-1	-0.874	-0.925	38.795	0.045	0.045	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.047	-0.033	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.073	-0.073	36.889	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	164	PRO	0	0.026	0.013	38.633	0.005	0.005	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.026	-0.013	35.923	0.006	0.006	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.028	0.029	33.816	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	167	ALA	0	-0.002	-0.020	29.964	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.059	-0.007	29.965	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	169	ALA	0	0.041	-0.009	28.478	0.009	0.009	0.000	0.000	0.000	0.000
157	A	170	ASP	-1	-0.799	-0.872	28.149	0.111	0.111	0.000	0.000	0.000	0.000
158	A	171	PHE	0	0.024	0.004	27.039	0.006	0.006	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.896	0.951	26.735	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.836	0.901	26.040	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.895	0.972	18.762	-0.295	-0.295	0.000	0.000	0.000	0.000
162	A	175	PHE	0	0.036	0.034	23.043	0.002	0.002	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.045	0.003	22.895	0.002	0.002	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.027	0.013	25.410	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	178	LEU	0	0.001	0.008	24.618	0.006	0.006	0.000	0.000	0.000	0.000
166	A	179	GLN	0	0.083	0.060	28.364	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.062	0.012	26.865	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	181	HIS	1	0.880	0.934	25.305	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	182	PRO	0	0.030	0.033	22.300	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.796	-0.919	20.523	0.039	0.039	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.055	-0.024	21.810	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	185	THR	0	0.014	-0.015	23.831	0.007	0.007	0.000	0.000	0.000	0.000
173	A	186	HIS	0	-0.050	-0.025	25.645	0.003	0.003	0.000	0.000	0.000	0.000
174	A	187	THR	0	-0.006	-0.017	25.839	0.003	0.003	0.000	0.000	0.000	0.000
175	A	188	PRO	0	0.019	0.059	25.824	0.008	0.008	0.000	0.000	0.000	0.000
176	A	189	GLN	0	0.038	0.024	24.883	0.025	0.025	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.060	0.024	23.604	0.018	0.018	0.000	0.000	0.000	0.000
178	A	191	HIS	0	-0.006	-0.015	18.671	0.007	0.007	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.908	0.961	18.811	-0.161	-0.161	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.054	0.043	20.583	0.026	0.026	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.000	-0.011	17.447	0.018	0.018	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.005	-0.008	15.959	0.036	0.036	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.033	-0.007	16.646	0.067	0.067	0.000	0.000	0.000	0.000
184	A	197	PHE	0	0.012	0.003	17.008	0.032	0.032	0.000	0.000	0.000	0.000
185	A	198	VAL	0	0.014	0.003	11.805	0.028	0.028	0.000	0.000	0.000	0.000
186	A	199	ILE	0	-0.019	-0.011	11.839	0.084	0.084	0.000	0.000	0.000	0.000
187	A	200	HIS	0	-0.005	0.004	14.313	0.081	0.081	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.046	-0.013	17.622	0.003	0.003	0.000	0.000	0.000	0.000
189	A	202	CYS	0	-0.075	-0.042	14.381	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	203	GLN	0	-0.061	-0.012	14.032	0.070	0.070	0.000	0.000	0.000	0.000
191	A	204	CYS	0	-0.043	-0.001	9.337	0.090	0.090	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.011	-0.015	5.628	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	206	PRO	0	-0.029	-0.008	7.092	0.444	0.444	0.000	0.000	0.000	0.000
194	A	207	ASN	0	0.014	-0.004	2.962	-1.217	-0.715	0.079	-0.131	-0.450	0.000
195	A	208	TRP	0	-0.108	-0.047	2.473	-2.849	-0.863	1.697	-0.987	-2.695	-0.007
196	A	209	THR	0	-0.001	0.003	3.775	-0.283	-0.168	0.001	0.017	-0.133	0.000
197	A	210	THR	0	0.006	-0.012	5.372	0.006	0.006	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.992	0.982	7.409	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	212	HIS	0	0.082	0.043	2.934	-0.572	0.059	0.128	-0.113	-0.647	0.000
200	A	213	ILE	0	0.001	0.019	3.437	-2.234	-1.365	0.045	-0.333	-0.580	-0.002
201	A	214	ILE	0	-0.015	-0.013	4.544	-0.270	-0.237	-0.001	-0.005	-0.027	0.000
202	A	215	GLU	-1	-0.963	-0.990	5.998	-0.614	-0.614	0.000	0.000	0.000	0.000
203	A	216	ASP	-1	-0.919	-0.962	2.375	-10.110	-8.904	3.972	-2.226	-2.951	-0.030
204	A	217	SER	0	0.047	0.014	4.621	0.579	0.620	-0.001	-0.008	-0.031	0.000
205	A	218	ILE	0	-0.021	-0.007	7.598	0.280	0.280	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.956	0.977	7.362	1.417	1.417	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.760	-0.858	7.558	-1.420	-1.420	0.000	0.000	0.000	0.000
208	A	221	ILE	0	-0.050	-0.036	9.367	0.282	0.282	0.000	0.000	0.000	0.000
209	A	222	GLN	0	-0.075	-0.051	12.108	0.090	0.090	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.982	-0.985	9.273	-1.425	-1.425	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.795	0.890	11.278	1.357	1.357	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.014	0.008	15.051	0.086	0.086	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.008	0.014	17.015	0.076	0.076	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.931	0.950	18.878	0.287	0.287	0.000	0.000	0.000	0.000
215	A	228	GLU	-1	-0.927	-0.951	21.735	-0.329	-0.329	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.018	-0.013	21.720	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.028	0.013	18.873	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.003	0.021	22.169	0.020	0.020	0.000	0.000	0.000	0.000
219	A	232	VAL	0	0.030	0.017	19.791	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	233	GLY	0	0.016	-0.003	22.894	0.027	0.027	0.000	0.000	0.000	0.000
221	A	234	LEU	0	-0.011	-0.010	23.444	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.010	-0.015	25.463	0.008	0.008	0.000	0.000	0.000	0.000
223	A	236	GLY	0	0.019	0.003	24.919	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	237	GLY	0	-0.006	0.017	23.939	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	238	VAL	0	-0.007	-0.014	18.493	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.746	-0.858	17.866	-0.329	-0.329	0.000	0.000	0.000	0.000
227	A	240	SER	0	0.019	0.029	18.179	-0.054	-0.054	0.000	0.000	0.000	0.000
228	A	241	ALA	0	-0.001	-0.001	19.950	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	242	VAL	0	0.015	-0.005	14.066	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	243	THR	0	0.013	-0.009	15.693	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.014	0.012	16.739	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	245	THR	0	-0.008	-0.007	16.802	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	246	LEU	0	0.001	0.005	10.381	0.011	0.011	0.000	0.000	0.000	0.000
234	A	247	VAL	0	0.022	-0.001	14.468	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	248	HIS	0	-0.031	-0.011	16.341	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.914	0.943	14.470	0.424	0.424	0.000	0.000	0.000	0.000
237	A	250	ALA	0	-0.035	0.007	13.593	0.002	0.002	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.011	-0.010	15.155	0.015	0.015	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.022	0.019	18.568	0.042	0.042	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.944	-0.983	21.377	-0.242	-0.242	0.000	0.000	0.000	0.000
241	A	254	GLN	0	-0.098	-0.049	20.210	0.024	0.024	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.024	-0.001	20.397	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	256	VAL	0	-0.040	-0.017	22.690	0.032	0.032	0.000	0.000	0.000	0.000
244	A	257	CYS	0	-0.018	-0.006	24.458	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.002	0.002	26.167	0.023	0.023	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.019	0.005	27.951	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	260	VAL	0	-0.017	-0.011	30.343	0.012	0.012	0.000	0.000	0.000	0.000
248	A	261	ASP	-1	-0.815	-0.919	32.700	-0.129	-0.129	0.000	0.000	0.000	0.000
249	A	262	THR	0	0.025	0.005	33.100	0.007	0.007	0.000	0.000	0.000	0.000
250	A	263	GLY	0	-0.008	-0.001	36.019	0.006	0.006	0.000	0.000	0.000	0.000
251	A	264	LEU	0	-0.074	-0.029	34.999	0.007	0.007	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.025	0.019	31.027	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	266	ARG	1	0.862	0.885	31.805	0.116	0.116	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.054	-0.016	35.265	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	268	ASN	0	0.062	0.022	35.286	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.876	-0.936	29.678	-0.163	-0.163	0.000	0.000	0.000	0.000
257	A	270	VAL	0	-0.003	0.001	31.626	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.899	-0.954	32.594	-0.116	-0.116	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.969	-0.997	30.233	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.016	-0.008	26.938	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	274	LEU	0	0.004	-0.003	28.324	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	275	ASN	0	-0.015	-0.004	30.436	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	VAL	0	-0.007	0.003	24.283	0.002	0.002	0.000	0.000	0.000	0.000
264	A	277	PHE	0	0.005	-0.007	21.443	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	278	GLN	0	0.019	0.022	26.361	0.001	0.001	0.000	0.000	0.000	0.000
266	A	279	LYS	1	0.834	0.910	29.651	0.126	0.126	0.000	0.000	0.000	0.000
267	A	280	HIS	0	-0.015	0.007	24.320	0.016	0.016	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.036	-0.023	22.382	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	282	GLY	0	0.001	0.004	25.325	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	283	ALA	0	0.075	0.036	25.153	0.003	0.003	0.000	0.000	0.000	0.000
271	A	284	LYS	1	0.948	0.990	26.623	0.199	0.199	0.000	0.000	0.000	0.000
272	A	285	VAL	0	0.034	0.010	27.662	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	286	ILE	0	-0.062	-0.035	29.819	0.016	0.016	0.000	0.000	0.000	0.000
274	A	287	CYS	0	-0.002	0.009	31.958	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	288	VAL	0	-0.045	-0.030	33.287	0.006	0.006	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.865	-0.938	35.843	-0.116	-0.116	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.030	-0.017	36.711	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.995	0.996	38.686	0.110	0.110	0.000	0.000	0.000	0.000
279	A	292	ASP	-1	-0.870	-0.941	40.567	-0.093	-0.093	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.710	0.857	37.908	0.146	0.146	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.013	-0.015	34.085	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	MET	0	0.016	0.034	40.037	0.003	0.003	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.953	0.974	43.329	0.095	0.095	0.000	0.000	0.000	0.000
284	A	297	ALA	0	-0.013	-0.009	40.916	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	298	LEU	0	0.011	-0.005	38.477	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.919	0.973	42.728	0.080	0.080	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.025	0.021	46.252	0.004	0.004	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.013	-0.004	41.505	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	SER	0	0.022	0.004	43.982	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	ASP	-1	-0.790	-0.898	41.089	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	304	PRO	0	-0.002	-0.013	38.506	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	305	GLU	-1	-0.952	-0.979	36.747	-0.109	-0.109	0.000	0.000	0.000	0.000
293	A	306	GLU	-1	-0.955	-0.987	36.843	-0.108	-0.108	0.000	0.000	0.000	0.000
294	A	307	LYS	1	0.828	0.934	38.319	0.090	0.090	0.000	0.000	0.000	0.000
295	A	308	ARG	1	0.904	0.946	30.756	0.129	0.129	0.000	0.000	0.000	0.000
296	A	309	LYS	1	0.979	1.024	33.438	0.119	0.119	0.000	0.000	0.000	0.000
297	A	310	ILE	0	0.053	0.025	34.676	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	311	ALA	0	-0.052	-0.025	34.652	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	312	GLY	0	0.034	0.004	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	313	GLU	-1	-0.874	-0.948	31.128	-0.161	-0.161	0.000	0.000	0.000	0.000
301	A	314	GLN	0	-0.095	-0.057	33.409	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	315	PHE	0	-0.018	0.001	26.895	0.004	0.004	0.000	0.000	0.000	0.000
303	A	316	ILE	0	0.070	0.033	27.664	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	317	ARG	1	1.008	0.994	30.296	0.147	0.147	0.000	0.000	0.000	0.000
305	A	318	VAL	0	-0.040	-0.006	32.738	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	PHE	0	-0.036	-0.029	26.991	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.932	-0.932	29.281	-0.229	-0.229	0.000	0.000	0.000	0.000
308	A	321	GLU	-1	-0.919	-0.963	30.917	-0.150	-0.150	0.000	0.000	0.000	0.000
309	A	322	GLN	0	-0.055	-0.041	30.819	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	ALA	0	0.066	0.035	28.359	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.943	0.992	30.055	0.173	0.173	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.935	0.943	32.833	0.167	0.167	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.033	-0.008	30.527	0.008	0.008	0.000	0.000	0.000	0.000
314	A	327	ASN	0	-0.067	-0.033	30.716	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.005	0.021	25.220	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.949	0.965	24.719	0.270	0.270	0.000	0.000	0.000	0.000
317	A	330	TRP	0	0.018	0.012	17.991	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	331	LEU	0	-0.007	-0.004	21.719	0.024	0.024	0.000	0.000	0.000	0.000
319	A	332	GLY	0	0.015	-0.004	18.767	-0.041	-0.041	0.000	0.000	0.000	0.000
320	A	333	GLN	0	-0.042	-0.038	18.441	0.069	0.069	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.028	0.006	17.348	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.053	-0.018	16.793	0.031	0.031	0.000	0.000	0.000	0.000
323	A	336	ILE	0	-0.064	-0.031	14.515	-0.069	-0.069	0.000	0.000	0.000	0.000
324	A	337	TYR	0	0.059	0.025	12.448	0.030	0.030	0.000	0.000	0.000	0.000
325	A	338	PRO	0	-0.024	-0.042	14.532	0.032	0.032	0.000	0.000	0.000	0.000
326	A	339	ASP	-1	-0.797	-0.899	17.807	-0.329	-0.329	0.000	0.000	0.000	0.000
327	A	340	VAL	0	-0.052	-0.011	15.189	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	341	ILE	0	-0.065	-0.034	16.286	0.012	0.012	0.000	0.000	0.000	0.000
329	A	342	GLU	-1	-0.969	-0.957	18.948	-0.151	-0.151	0.000	0.000	0.000	0.000
330	A	343	SER	0	-0.058	-0.029	22.457	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	370	LYS	1	0.903	0.950	20.778	0.424	0.424	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.038	0.021	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	372	ILE	0	0.002	0.012	13.329	-0.039	-0.039	0.000	0.000	0.000	0.000
334	A	373	GLU	-1	-0.886	-0.956	14.908	-0.501	-0.501	0.000	0.000	0.000	0.000
335	A	374	PRO	0	0.009	-0.001	11.386	-0.087	-0.087	0.000	0.000	0.000	0.000
336	A	375	LEU	0	0.013	-0.005	10.398	-0.131	-0.131	0.000	0.000	0.000	0.000
337	A	376	ARG	1	0.983	1.022	11.410	0.761	0.761	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.856	-0.920	6.393	-1.928	-1.928	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.061	-0.018	7.385	0.106	0.106	0.000	0.000	0.000	0.000
340	A	379	PHE	0	0.056	0.006	10.636	0.056	0.056	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.875	0.904	13.514	0.235	0.235	0.000	0.000	0.000	0.000
342	A	381	ASP	-1	-0.863	-0.940	13.698	-0.131	-0.131	0.000	0.000	0.000	0.000
343	A	382	GLU	-1	-0.769	-0.871	8.701	-0.323	-0.323	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.047	0.042	11.786	-0.029	-0.029	0.000	0.000	0.000	0.000
345	A	384	ARG	1	0.918	0.964	13.684	0.169	0.169	0.000	0.000	0.000	0.000
346	A	385	LYS	1	0.946	0.970	11.170	0.051	0.051	0.000	0.000	0.000	0.000
347	A	386	LEU	0	0.039	0.009	8.408	0.012	0.012	0.000	0.000	0.000	0.000
348	A	387	GLY	0	0.007	0.007	12.424	0.002	0.002	0.000	0.000	0.000	0.000
349	A	388	LEU	0	-0.040	-0.020	16.114	0.017	0.017	0.000	0.000	0.000	0.000
350	A	389	GLU	-1	-0.955	-0.966	12.269	-0.137	-0.137	0.000	0.000	0.000	0.000
351	A	390	LEU	0	-0.076	-0.042	12.550	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	391	GLY	0	-0.032	-0.006	15.546	0.009	0.009	0.000	0.000	0.000	0.000
353	A	392	LEU	0	-0.059	-0.017	18.184	0.019	0.019	0.000	0.000	0.000	0.000
354	A	393	PRO	0	0.013	0.011	20.800	0.013	0.013	0.000	0.000	0.000	0.000
355	A	394	ALA	0	0.061	0.001	22.655	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	395	ASP	-1	-0.932	-0.969	23.709	-0.127	-0.127	0.000	0.000	0.000	0.000
357	A	396	LEU	0	0.003	0.014	22.049	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	397	ILE	0	-0.022	-0.017	18.977	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	398	TYR	0	-0.039	-0.038	19.755	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	399	ARG	1	0.922	0.990	23.416	0.176	0.176	0.000	0.000	0.000	0.000
361	A	400	HIS	0	-0.021	-0.011	25.039	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	401	PRO	0	-0.023	-0.016	24.623	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	402	PHE	0	0.015	0.003	26.329	0.016	0.016	0.000	0.000	0.000	0.000
364	A	403	PRO	0	0.000	0.019	27.196	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	404	GLY	0	0.066	0.026	27.812	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	405	PRO	0	-0.012	-0.010	28.451	0.000	0.000	0.000	0.000	0.000	0.000
367	A	406	GLY	0	0.021	0.014	31.288	0.007	0.007	0.000	0.000	0.000	0.000
368	A	407	LEU	0	-0.063	-0.068	32.812	0.006	0.006	0.000	0.000	0.000	0.000
369	A	408	ALA	0	0.014	0.037	35.880	0.006	0.006	0.000	0.000	0.000	0.000
370	A	409	ILE	0	0.031	0.020	32.796	0.005	0.005	0.000	0.000	0.000	0.000
371	A	410	ARG	1	0.798	0.876	32.089	0.110	0.110	0.000	0.000	0.000	0.000
372	A	411	ILE	0	0.024	0.024	38.799	0.005	0.005	0.000	0.000	0.000	0.000
373	A	412	LEU	0	-0.031	-0.029	41.489	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	413	GLY	0	0.001	0.004	43.490	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	414	GLU	-1	-0.925	-0.953	44.099	-0.078	-0.078	0.000	0.000	0.000	0.000
376	A	415	VAL	0	-0.005	-0.005	40.738	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	SER	0	0.025	0.005	43.759	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	417	ALA	0	0.036	-0.006	44.514	0.000	0.000	0.000	0.000	0.000	0.000
379	A	418	GLU	-1	-0.931	-0.964	45.511	-0.062	-0.062	0.000	0.000	0.000	0.000
380	A	419	TYR	0	0.033	0.003	45.581	0.001	0.001	0.000	0.000	0.000	0.000
381	A	420	ILE	0	-0.027	0.005	40.955	0.001	0.001	0.000	0.000	0.000	0.000
382	A	421	ASN	0	-0.028	-0.018	42.773	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	422	ILE	0	0.043	0.038	44.943	0.000	0.000	0.000	0.000	0.000	0.000
384	A	423	LEU	0	-0.019	-0.013	39.477	0.002	0.002	0.000	0.000	0.000	0.000
385	A	424	LYS	1	0.913	0.945	38.722	0.105	0.105	0.000	0.000	0.000	0.000
386	A	425	GLN	0	0.018	0.014	40.986	0.000	0.000	0.000	0.000	0.000	0.000
387	A	426	ALA	0	0.056	0.029	43.356	0.002	0.002	0.000	0.000	0.000	0.000
388	A	427	ASP	-1	-0.821	-0.899	36.846	-0.092	-0.092	0.000	0.000	0.000	0.000
389	A	428	ALA	0	0.001	0.005	38.725	0.000	0.000	0.000	0.000	0.000	0.000
390	A	429	ILE	0	0.020	0.008	39.661	0.001	0.001	0.000	0.000	0.000	0.000
391	A	430	PHE	0	-0.056	-0.031	38.156	0.003	0.003	0.000	0.000	0.000	0.000
392	A	431	ILE	0	-0.016	-0.013	33.940	0.002	0.002	0.000	0.000	0.000	0.000
393	A	432	GLU	-1	-0.913	-0.942	36.700	-0.061	-0.061	0.000	0.000	0.000	0.000
394	A	433	GLU	-1	-0.836	-0.952	38.933	-0.044	-0.044	0.000	0.000	0.000	0.000
395	A	434	LEU	0	-0.020	0.000	35.440	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	435	LYS	1	0.947	0.961	31.433	0.089	0.089	0.000	0.000	0.000	0.000
397	A	436	LYS	1	0.906	0.959	36.102	0.051	0.051	0.000	0.000	0.000	0.000
398	A	437	SER	0	-0.073	-0.030	38.661	0.003	0.003	0.000	0.000	0.000	0.000
399	A	438	ASP	-1	-0.884	-0.921	35.038	-0.035	-0.035	0.000	0.000	0.000	0.000
400	A	439	TYR	0	0.014	-0.002	34.690	0.001	0.001	0.000	0.000	0.000	0.000
401	A	440	TYR	0	-0.015	-0.004	28.820	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	441	HIS	0	0.034	-0.001	27.150	0.003	0.003	0.000	0.000	0.000	0.000
403	A	442	GLN	0	-0.052	-0.012	29.412	0.003	0.003	0.000	0.000	0.000	0.000
404	A	443	VAL	0	-0.060	-0.024	31.519	0.004	0.004	0.000	0.000	0.000	0.000
405	A	444	SER	0	-0.031	-0.026	27.934	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	445	GLN	0	0.016	-0.005	28.282	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	446	ALA	0	-0.008	0.004	30.931	0.008	0.008	0.000	0.000	0.000	0.000
408	A	447	PHE	0	-0.053	-0.026	33.293	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	448	ALA	0	0.037	0.033	36.428	0.006	0.006	0.000	0.000	0.000	0.000
410	A	449	VAL	0	-0.028	-0.016	38.861	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	450	PHE	0	0.023	0.005	41.242	0.004	0.004	0.000	0.000	0.000	0.000
412	A	451	MET	0	0.013	-0.003	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	452	PRO	0	0.003	0.013	46.852	0.002	0.002	0.000	0.000	0.000	0.000
414	A	453	LEU	0	0.006	-0.016	49.720	0.001	0.001	0.000	0.000	0.000	0.000
415	A	454	LYS	1	0.881	0.964	52.433	0.050	0.050	0.000	0.000	0.000	0.000
416	A	455	SER	0	-0.015	0.018	54.577	0.002	0.002	0.000	0.000	0.000	0.000
417	A	456	VAL	0	0.083	0.051	56.652	0.000	0.000	0.000	0.000	0.000	0.000
418	A	465	TYR	0	-0.021	-0.041	58.751	0.000	0.000	0.000	0.000	0.000	0.000
419	A	466	GLY	0	-0.034	-0.018	55.254	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	467	TYR	0	0.009	0.016	50.025	0.001	0.001	0.000	0.000	0.000	0.000
421	A	468	ILE	0	0.049	0.033	49.096	0.001	0.001	0.000	0.000	0.000	0.000
422	A	469	ILE	0	0.015	0.019	43.988	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	470	ALA	0	0.009	-0.008	42.845	0.004	0.004	0.000	0.000	0.000	0.000
424	A	471	LEU	0	-0.046	-0.008	40.934	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	472	ARG	1	0.816	0.916	35.863	0.068	0.068	0.000	0.000	0.000	0.000
426	A	473	ALA	0	0.053	0.010	35.231	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	474	VAL	0	0.000	0.022	31.543	0.005	0.005	0.000	0.000	0.000	0.000
428	A	475	LYS	1	0.990	0.999	30.327	0.025	0.025	0.000	0.000	0.000	0.000
429	A	483	GLN	0	-0.032	-0.018	30.868	0.000	0.000	0.000	0.000	0.000	0.000
430	A	484	TRP	0	-0.010	-0.022	35.101	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	485	ALA	0	0.004	-0.003	35.720	0.004	0.004	0.000	0.000	0.000	0.000
432	A	486	ASP	-1	-0.926	-0.936	37.462	-0.024	-0.024	0.000	0.000	0.000	0.000
433	A	487	LEU	0	-0.027	-0.009	37.671	0.002	0.002	0.000	0.000	0.000	0.000
434	A	488	PRO	0	0.079	0.037	41.107	0.001	0.001	0.000	0.000	0.000	0.000
435	A	489	HIS	0	0.063	0.019	44.319	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	490	GLU	-1	-0.924	-0.969	47.355	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	491	PHE	0	0.011	0.001	40.138	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	492	LEU	0	0.027	0.011	42.340	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	493	SER	0	-0.018	-0.003	45.458	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	494	LYS	1	0.911	0.969	45.165	0.036	0.036	0.000	0.000	0.000	0.000
441	A	495	VAL	0	0.013	0.014	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	496	SER	0	-0.041	-0.038	45.628	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	497	HIS	0	-0.023	-0.019	48.098	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	498	ARG	1	0.804	0.907	43.874	0.052	0.052	0.000	0.000	0.000	0.000
445	A	499	ILE	0	0.016	0.014	43.929	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	500	VAL	0	-0.046	-0.018	48.087	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	501	ASN	0	-0.039	-0.014	51.631	0.001	0.001	0.000	0.000	0.000	0.000
448	A	502	GLU	-1	-0.915	-0.953	48.016	-0.050	-0.050	0.000	0.000	0.000	0.000
449	A	503	ILE	0	-0.057	-0.006	46.128	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	504	LYS	1	0.993	0.998	50.659	0.052	0.052	0.000	0.000	0.000	0.000
451	A	505	GLU	-1	-0.937	-0.990	51.670	-0.058	-0.058	0.000	0.000	0.000	0.000
452	A	506	VAL	0	0.023	0.023	49.216	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	507	SER	0	-0.044	-0.032	52.214	0.002	0.002	0.000	0.000	0.000	0.000
454	A	508	ARG	1	0.903	0.935	51.911	0.037	0.037	0.000	0.000	0.000	0.000
455	A	509	VAL	0	0.025	0.023	45.821	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	510	VAL	0	-0.050	-0.031	45.974	0.003	0.003	0.000	0.000	0.000	0.000
457	A	511	TYR	0	0.000	-0.024	39.839	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	512	ASP	-1	-0.829	-0.931	40.191	-0.056	-0.056	0.000	0.000	0.000	0.000
459	A	513	MET	0	-0.010	0.006	41.337	0.001	0.001	0.000	0.000	0.000	0.000
460	A	514	THR	0	-0.008	0.001	40.484	0.004	0.004	0.000	0.000	0.000	0.000
461	A	515	ASN	0	0.029	0.011	37.092	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	516	LYS	1	1.024	1.005	29.030	0.061	0.061	0.000	0.000	0.000	0.000
463	A	517	PRO	0	-0.054	-0.025	34.354	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	518	PRO	0	-0.018	0.012	35.948	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	519	ALA	0	0.041	0.022	38.074	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	520	THR	0	0.021	0.022	33.792	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	521	ILE	0	-0.004	-0.007	29.743	0.004	0.004	0.000	0.000	0.000	0.000
468	A	522	GLU	-1	-0.807	-0.894	31.812	-0.111	-0.111	0.000	0.000	0.000	0.000
469	A	523	TRP	0	0.031	0.005	34.601	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:5:ILE)