FMO DATABASE

FMODB ID: 5JG3Z

Calculation Name: 3TPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TPA

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	506
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10296023.381956
FMO2-HF: Nuclear repulsion	10098629.101968
FMO2-HF: Total energy	-197394.279988
FMO2-MP2: Total energy	-197982.451893

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:8:ASN)

Summations of interaction energy for fragment #1(A:8:ASN)

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.
-16.139	-15.031	18.158	-7.694	-11.571	0.044

Interaction energy analysis for fragmet #1(A:8:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.009

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	10	LEU	0	0.001	0.027	3.791	-1.793	0.270	-0.037	-0.954	-1.072	0.001
4	A	11	VAL	0	0.005	-0.009	6.206	0.395	0.395	0.000	0.000	0.000	0.000
5	A	12	ASN	0	-0.001	-0.011	9.498	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	13	CYS	0	-0.096	-0.046	12.084	0.144	0.144	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.052	0.023	15.733	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.000	0.001	18.754	0.004	0.004	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.020	-0.019	22.359	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.023	0.005	21.929	0.018	0.018	0.000	0.000	0.000	0.000
11	A	18	PRO	0	-0.005	0.005	19.748	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	19	MET	0	-0.026	-0.005	22.951	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.910	0.957	25.656	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.008	0.002	19.898	0.013	0.013	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.003	-0.015	23.230	0.020	0.020	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.011	0.007	23.188	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	24	ALA	0	0.028	0.008	25.664	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.028	-0.010	28.887	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.021	-0.001	25.856	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.107	-0.050	28.746	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.831	-0.937	25.977	0.169	0.169	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.000	-0.008	25.799	0.015	0.015	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.003	-0.011	22.639	0.019	0.019	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.747	-0.875	21.343	0.267	0.267	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.040	-0.019	21.270	0.033	0.033	0.000	0.000	0.000	0.000
26	A	33	ASN	0	0.041	0.023	17.114	0.048	0.048	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.022	0.021	16.304	0.063	0.063	0.000	0.000	0.000	0.000
28	A	35	SER	0	0.043	0.053	17.733	0.041	0.041	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.013	-0.027	18.311	0.057	0.057	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.072	-0.041	16.523	0.029	0.029	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.039	-0.027	12.721	0.135	0.135	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.004	0.002	14.444	0.097	0.097	0.000	0.000	0.000	0.000
33	A	40	TYR	0	-0.046	-0.014	16.728	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	41	ASN	0	0.021	0.015	18.019	0.057	0.057	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.856	0.933	19.502	-0.360	-0.360	0.000	0.000	0.000	0.000
36	A	43	LEU	0	0.030	0.018	24.324	0.006	0.006	0.000	0.000	0.000	0.000
37	A	44	VAL	0	-0.002	0.003	25.927	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.746	-0.882	21.211	0.338	0.338	0.000	0.000	0.000	0.000
39	A	46	PHE	0	0.009	-0.001	23.030	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.852	0.941	21.829	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.046	0.011	18.263	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.008	0.001	20.072	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.884	0.945	21.890	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.045	0.021	25.018	0.015	0.015	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.926	-0.955	27.298	0.061	0.061	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.007	0.003	26.376	0.009	0.009	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.935	-0.972	21.519	0.147	0.147	0.000	0.000	0.000	0.000
48	A	55	PRO	0	-0.003	-0.009	25.032	0.014	0.014	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.031	0.032	22.653	0.017	0.017	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.025	-0.018	21.912	0.000	0.000	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.036	-0.003	24.699	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.991	-0.999	26.626	0.145	0.145	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.855	0.915	27.624	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	61	TRP	0	0.017	-0.008	28.621	0.011	0.011	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.823	-0.876	33.644	0.069	0.069	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.044	-0.029	36.120	0.006	0.006	0.000	0.000	0.000	0.000
57	A	64	SER	0	-0.003	0.006	39.568	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.885	-0.950	43.282	0.051	0.051	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.882	-0.941	45.897	0.058	0.058	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.000	-0.005	42.550	0.000	0.000	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.073	-0.036	42.519	0.004	0.004	0.000	0.000	0.000	0.000
62	A	69	VAL	0	0.010	0.010	41.245	0.005	0.005	0.000	0.000	0.000	0.000
63	A	70	TYR	0	-0.010	-0.007	35.637	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	THR	0	0.016	0.013	36.889	0.005	0.005	0.000	0.000	0.000	0.000
65	A	72	PHE	0	-0.020	-0.022	31.180	0.000	0.000	0.000	0.000	0.000	0.000
66	A	73	TYR	0	-0.010	-0.028	32.465	0.001	0.001	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.047	-0.034	28.577	0.007	0.007	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.921	0.972	22.170	-0.236	-0.236	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.017	0.007	26.566	0.003	0.003	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.065	-0.040	23.989	0.012	0.012	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.020	0.024	20.686	0.029	0.029	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.990	0.992	19.680	-0.352	-0.352	0.000	0.000	0.000	0.000
73	A	80	PHE	0	-0.008	0.010	19.779	0.040	0.040	0.000	0.000	0.000	0.000
74	A	81	HIS	0	-0.009	-0.009	15.534	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.030	0.020	18.423	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	83	ASN	0	0.016	0.008	18.745	0.033	0.033	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.926	0.944	20.798	-0.441	-0.441	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.071	-0.031	23.263	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.035	0.026	23.371	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	87	SER	0	0.075	0.018	23.327	0.052	0.052	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.057	0.010	22.628	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	89	THR	0	-0.056	-0.050	25.651	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.823	0.901	27.746	-0.231	-0.231	0.000	0.000	0.000	0.000
84	A	91	PRO	0	-0.048	-0.030	25.056	0.023	0.023	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.027	-0.008	24.600	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	93	ASN	0	0.017	0.002	26.462	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.042	-0.001	30.038	0.009	0.009	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.849	-0.907	32.726	0.149	0.149	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.737	-0.853	28.102	0.240	0.240	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.020	0.018	29.023	0.005	0.005	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.010	0.004	30.927	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.011	-0.006	30.370	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	100	SER	0	-0.022	-0.018	29.110	0.006	0.006	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.013	0.003	30.946	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.010	-0.008	33.942	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.806	0.903	30.111	-0.211	-0.211	0.000	0.000	0.000	0.000
97	A	104	GLN	0	-0.021	-0.018	30.912	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.014	-0.010	36.110	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.893	-0.931	39.177	0.105	0.105	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.947	0.956	40.661	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.041	-0.028	42.725	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	HIS	0	0.020	0.038	35.808	0.001	0.001	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.020	-0.003	38.362	0.001	0.001	0.000	0.000	0.000	0.000
104	A	111	TYR	0	0.003	-0.043	31.970	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	HIS	0	-0.067	-0.017	35.627	0.003	0.003	0.000	0.000	0.000	0.000
106	A	113	ASN	0	0.017	0.013	37.583	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.014	0.017	33.173	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.043	-0.053	31.489	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.061	-0.016	34.248	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.015	-0.003	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.013	0.007	34.243	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	119	TYR	0	0.010	-0.010	33.082	0.012	0.012	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.009	-0.011	32.357	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.070	0.018	28.728	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.065	0.037	33.017	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	123	ASN	0	-0.030	-0.035	35.188	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	124	TRP	0	-0.061	-0.017	31.649	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.044	-0.018	32.988	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	126	ASN	0	-0.009	-0.008	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.053	0.023	34.577	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	128	PRO	0	-0.016	0.004	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	129	SER	0	0.017	0.012	41.897	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	130	ILE	0	-0.050	-0.002	39.542	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.018	-0.012	37.027	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.919	0.980	41.231	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.028	-0.028	41.811	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.025	0.017	35.423	0.001	0.001	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.930	-0.966	38.724	0.093	0.093	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.836	0.919	36.437	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.043	-0.020	38.022	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.808	-0.898	36.670	0.107	0.107	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.883	-0.957	33.706	0.149	0.149	0.000	0.000	0.000	0.000
133	A	140	TYR	0	-0.019	-0.021	29.250	0.011	0.011	0.000	0.000	0.000	0.000
134	A	141	THR	0	0.004	0.010	33.007	0.001	0.001	0.000	0.000	0.000	0.000
135	A	142	VAL	0	-0.007	-0.009	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.961	0.986	35.601	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.023	-0.014	34.218	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.009	0.018	38.720	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.032	-0.016	39.054	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.055	-0.054	42.969	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.919	0.958	44.925	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	149	PRO	0	0.024	0.026	43.778	0.004	0.004	0.000	0.000	0.000	0.000
143	A	150	ASN	0	0.023	-0.015	38.888	0.003	0.003	0.000	0.000	0.000	0.000
144	A	151	THR	0	0.020	-0.004	37.666	0.006	0.006	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.018	-0.004	35.726	0.005	0.005	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.027	0.036	34.454	0.011	0.011	0.000	0.000	0.000	0.000
147	A	154	ILE	0	0.037	0.015	31.695	0.010	0.010	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.038	-0.037	30.159	0.009	0.009	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.001	-0.019	29.697	0.011	0.011	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.035	-0.006	29.249	0.013	0.013	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.007	0.013	25.760	0.016	0.016	0.000	0.000	0.000	0.000
152	A	159	MET	0	-0.090	-0.028	25.220	0.011	0.011	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.762	-0.858	21.983	0.281	0.281	0.000	0.000	0.000	0.000
154	A	161	PHE	0	-0.001	-0.002	24.833	0.018	0.018	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.029	-0.006	27.658	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.011	-0.031	23.549	0.017	0.017	0.000	0.000	0.000	0.000
157	A	164	ILE	0	-0.068	-0.019	24.461	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	165	TYR	0	0.004	-0.023	24.207	0.036	0.036	0.000	0.000	0.000	0.000
159	A	166	SER	0	0.001	0.013	25.030	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.909	0.925	26.836	-0.171	-0.171	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.805	-0.874	28.395	0.229	0.229	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.022	-0.032	24.390	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.029	0.009	28.299	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	171	ASP	-1	-0.836	-0.910	30.850	0.166	0.166	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.076	-0.054	28.629	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.031	-0.024	27.840	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.003	0.008	32.209	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.010	0.003	35.609	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.056	-0.036	31.237	0.006	0.006	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.015	0.017	35.551	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	LYS	1	0.872	0.949	29.737	-0.241	-0.241	0.000	0.000	0.000	0.000
172	A	179	PRO	0	0.073	0.034	31.809	0.017	0.017	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.796	-0.926	31.335	0.195	0.195	0.000	0.000	0.000	0.000
174	A	181	THR	0	-0.060	-0.032	26.720	0.017	0.017	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.028	-0.005	26.502	0.027	0.027	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.787	-0.834	26.054	0.255	0.255	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.016	-0.013	25.609	0.019	0.019	0.000	0.000	0.000	0.000
178	A	185	GLN	0	-0.043	-0.015	22.448	0.057	0.057	0.000	0.000	0.000	0.000
179	A	186	PRO	0	0.025	0.035	19.601	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	187	ILE	0	-0.032	-0.007	19.865	0.050	0.050	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.007	-0.013	19.281	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.005	-0.020	19.026	0.007	0.007	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.020	0.013	16.402	0.015	0.015	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.002	0.001	11.403	0.054	0.054	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.012	-0.015	7.034	0.274	0.274	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.013	0.008	11.740	-0.216	-0.216	0.000	0.000	0.000	0.000
187	A	194	PHE	0	0.035	0.009	13.166	0.119	0.119	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.044	-0.027	12.068	0.085	0.085	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.021	0.014	15.481	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.058	-0.031	15.928	-0.109	-0.109	0.000	0.000	0.000	0.000
191	A	198	GLN	0	0.098	0.065	16.692	0.149	0.149	0.000	0.000	0.000	0.000
192	A	199	THR	0	-0.001	0.000	17.295	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.832	-0.923	19.693	0.282	0.282	0.000	0.000	0.000	0.000
194	A	201	HIS	0	-0.027	-0.013	20.207	0.011	0.011	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.051	-0.034	15.418	0.013	0.013	0.000	0.000	0.000	0.000
196	A	203	VAL	0	-0.031	-0.008	16.003	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.894	0.947	11.998	-0.731	-0.731	0.000	0.000	0.000	0.000
198	A	205	TYR	0	-0.008	-0.034	10.653	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	206	THR	0	-0.027	-0.015	8.166	0.231	0.231	0.000	0.000	0.000	0.000
200	A	207	ALA	0	-0.002	0.014	6.314	-0.452	-0.452	0.000	0.000	0.000	0.000
201	A	208	ASN	0	0.000	-0.007	8.216	-0.257	-0.257	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.038	-0.040	10.030	0.084	0.084	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.884	-0.939	11.504	0.462	0.462	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.096	-0.023	12.869	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	212	TRP	0	0.051	0.010	14.690	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.867	0.947	15.358	-0.386	-0.386	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.033	0.036	13.459	-0.064	-0.064	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.881	0.938	6.429	-2.827	-2.827	0.000	0.000	0.000	0.000
209	A	216	ALA	0	-0.005	-0.006	7.088	-0.210	-0.210	0.000	0.000	0.000	0.000
210	A	217	ASP	-1	-0.925	-0.953	5.317	1.293	1.315	-0.001	-0.005	-0.015	0.000
211	A	218	ILE	0	-0.074	-0.033	2.570	1.944	3.995	2.851	-1.822	-3.080	0.004
212	A	219	GLU	-1	-0.856	-0.937	1.788	-5.803	-10.085	13.463	-4.278	-4.903	0.040
213	A	220	ARG	1	0.928	0.968	3.675	-7.036	-6.288	0.047	-0.143	-0.653	0.002
214	A	221	LEU	0	0.004	0.015	5.640	-0.785	-0.785	0.000	0.000	0.000	0.000
215	A	222	ILE	0	-0.032	-0.017	8.249	0.007	0.007	0.000	0.000	0.000	0.000
216	A	223	PHE	0	0.014	0.010	10.873	-0.114	-0.114	0.000	0.000	0.000	0.000
217	A	224	SER	0	0.014	0.003	14.015	0.015	0.015	0.000	0.000	0.000	0.000
218	A	225	ILE	0	-0.013	0.003	15.719	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	226	THR	0	-0.064	-0.047	17.897	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.064	0.034	20.392	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.897	-0.931	23.744	0.089	0.089	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.010	-0.015	23.221	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.028	0.013	23.284	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.010	-0.003	20.623	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	232	ARG	1	0.804	0.893	18.918	-0.117	-0.117	0.000	0.000	0.000	0.000
226	A	233	TYR	0	-0.075	-0.081	18.496	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.026	-0.019	19.404	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	235	LYS	1	0.928	0.942	15.698	-0.159	-0.159	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.012	0.018	14.103	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.884	0.948	15.073	0.012	0.012	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.045	-0.018	16.283	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.019	0.001	12.257	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.920	-0.955	10.897	0.090	0.090	0.000	0.000	0.000	0.000
234	A	242	ASP	-1	-0.775	-0.887	7.652	-0.478	-0.478	0.000	0.000	0.000	0.000
235	A	243	VAL	0	-0.012	-0.003	10.853	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	244	ILE	0	-0.013	0.006	13.613	0.038	0.038	0.000	0.000	0.000	0.000
237	A	245	ASP	-1	-0.774	-0.889	17.132	0.156	0.156	0.000	0.000	0.000	0.000
238	A	246	PHE	0	-0.042	-0.018	19.919	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.037	0.036	21.874	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	ASN	0	0.046	0.009	23.905	0.007	0.007	0.000	0.000	0.000	0.000
241	A	249	ILE	0	0.041	0.016	27.162	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.033	-0.027	29.293	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.875	-0.936	25.239	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	252	ILE	0	-0.015	0.002	24.553	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	253	ALA	0	-0.027	-0.024	26.394	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.042	-0.053	25.418	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.018	0.021	21.535	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.912	0.963	22.839	0.029	0.029	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.901	0.959	25.150	0.060	0.060	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.744	-0.802	21.003	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	259	PRO	0	0.006	0.002	20.186	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	260	GLN	0	-0.046	-0.034	16.143	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.020	-0.006	15.741	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	262	ASN	0	-0.021	0.000	15.067	0.018	0.018	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.009	-0.009	17.578	0.020	0.020	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.003	0.013	16.280	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	GLU	-1	-0.919	-0.981	20.456	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	266	ARG	1	0.933	0.965	23.389	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	267	GLU	-1	-0.837	-0.899	26.039	0.018	0.018	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.011	-0.002	28.111	0.007	0.007	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.004	-0.002	28.065	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.019	-0.028	31.065	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	LEU	0	-0.020	0.006	33.818	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.000	0.019	37.215	0.005	0.005	0.000	0.000	0.000	0.000
265	A	273	TYR	0	0.010	-0.022	39.124	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	274	ILE	0	0.018	0.012	42.820	0.002	0.002	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.027	-0.017	46.321	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.006	-0.019	47.883	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	277	ASN	0	0.023	0.025	51.622	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.036	-0.029	53.198	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	279	THR	0	-0.025	-0.027	55.851	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	280	LYS	1	0.895	0.961	57.263	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.037	0.008	59.639	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.875	-0.936	60.882	0.019	0.019	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.039	-0.021	54.801	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	284	ASN	0	-0.041	-0.010	57.308	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	285	ASN	0	0.032	0.024	59.626	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	VAL	0	0.045	0.014	56.262	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.900	0.934	57.270	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	288	VAL	0	0.009	0.017	57.976	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.788	0.893	53.647	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	290	GLN	0	0.007	-0.001	53.922	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	ALA	0	0.014	0.015	54.444	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.016	-0.014	53.255	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	HIS	0	-0.003	0.014	47.767	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	294	HIS	0	-0.023	-0.031	50.548	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.037	-0.010	52.621	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	THR	0	-0.023	-0.028	46.671	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.848	-0.923	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	LYS	1	0.879	0.920	42.803	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.890	0.940	41.752	0.014	0.014	0.000	0.000	0.000	0.000
292	A	300	ALA	0	0.018	0.027	41.838	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	ILE	0	-0.011	-0.002	41.100	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	VAL	0	-0.011	-0.011	36.669	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.850	-0.914	37.838	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	304	ALA	0	-0.087	-0.048	38.717	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.090	-0.045	37.655	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	TYR	0	-0.023	-0.050	33.617	0.003	0.003	0.000	0.000	0.000	0.000
299	A	307	GLN	0	-0.019	0.008	33.393	0.004	0.004	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.032	0.011	32.510	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	309	GLY	0	0.014	0.004	30.169	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	310	GLY	0	-0.037	-0.040	30.991	0.010	0.010	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.057	-0.029	32.414	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	312	VAL	0	0.043	0.014	35.175	0.005	0.005	0.000	0.000	0.000	0.000
305	A	313	ALA	0	-0.068	-0.018	38.253	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	314	THR	0	0.014	0.007	39.331	0.000	0.000	0.000	0.000	0.000	0.000
307	A	315	ASN	0	0.011	0.010	39.307	0.002	0.002	0.000	0.000	0.000	0.000
308	A	316	PRO	0	-0.008	-0.013	40.021	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	PHE	0	0.044	0.000	35.789	0.005	0.005	0.000	0.000	0.000	0.000
310	A	318	PRO	0	-0.013	-0.006	32.155	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.877	-0.957	32.243	0.007	0.007	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.018	-0.007	29.356	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	VAL	0	-0.061	-0.016	31.259	0.007	0.007	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.000	-0.005	33.796	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.040	-0.004	36.096	0.002	0.002	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.039	0.029	36.707	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	325	ASN	0	0.039	0.001	38.776	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	326	PRO	0	0.010	0.008	39.697	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	HIS	1	0.900	0.949	41.354	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	328	LEU	0	-0.030	0.008	44.196	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.037	0.025	46.110	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	330	GLN	0	-0.055	-0.047	44.865	0.003	0.003	0.000	0.000	0.000	0.000
323	A	331	TYR	0	-0.034	-0.032	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.845	-0.910	49.357	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	PHE	0	0.014	0.015	49.145	0.001	0.001	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.011	0.008	50.975	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.034	0.010	54.211	0.001	0.001	0.000	0.000	0.000	0.000
328	A	336	GLU	-1	-0.925	-0.951	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	337	LYS	1	0.875	0.920	56.077	0.001	0.001	0.000	0.000	0.000	0.000
330	A	338	ALA	0	-0.005	0.007	56.156	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	LYS	1	0.971	0.972	58.204	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	340	ALA	0	-0.005	0.003	61.493	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	LEU	0	0.032	0.012	57.870	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	LEU	0	-0.005	0.001	59.795	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	ALA	0	-0.022	-0.003	62.651	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.853	-0.902	64.236	0.007	0.007	0.000	0.000	0.000	0.000
337	A	345	ALA	0	-0.092	-0.043	62.836	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.001	0.001	64.989	0.001	0.001	0.000	0.000	0.000	0.000
339	A	347	TYR	0	-0.025	-0.021	64.238	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	PRO	0	0.016	0.010	65.572	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.046	-0.029	67.246	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	GLY	0	-0.011	0.001	63.324	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.001	-0.014	58.618	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	GLU	-1	-0.928	-0.954	61.338	0.017	0.017	0.000	0.000	0.000	0.000
345	A	353	THR	0	0.019	-0.001	56.331	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	GLU	-1	-0.902	-0.959	54.990	0.029	0.029	0.000	0.000	0.000	0.000
347	A	355	ILE	0	-0.009	-0.013	49.349	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	TRP	0	-0.017	-0.020	49.323	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.012	-0.015	45.348	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.052	-0.027	38.816	0.000	0.000	0.000	0.000	0.000	0.000
351	A	359	PRO	0	-0.038	-0.007	42.984	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	VAL	0	-0.011	-0.006	37.611	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	VAL	0	0.033	0.024	34.972	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ARG	1	0.925	0.957	34.127	-0.075	-0.075	0.000	0.000	0.000	0.000
355	A	363	PRO	0	0.070	0.027	29.844	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	364	SER	0	0.002	0.011	31.960	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	365	ASN	0	0.030	0.015	34.342	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.034	0.035	33.820	0.004	0.004	0.000	0.000	0.000	0.000
359	A	367	ASN	0	0.024	0.004	35.830	0.001	0.001	0.000	0.000	0.000	0.000
360	A	368	PRO	0	0.047	0.036	39.201	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	369	ARG	1	0.954	0.968	42.161	-0.035	-0.035	0.000	0.000	0.000	0.000
362	A	370	ARG	1	1.011	1.007	42.416	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	371	THR	0	0.002	-0.002	41.788	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	372	ALA	0	-0.002	-0.011	44.271	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.929	-0.964	47.377	0.019	0.019	0.000	0.000	0.000	0.000
366	A	374	ILE	0	-0.037	-0.010	44.562	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	375	ILE	0	0.033	0.013	46.391	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	376	GLN	0	-0.046	-0.021	49.984	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	ALA	0	-0.020	-0.006	52.188	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ASP	-1	-0.855	-0.946	50.857	0.004	0.004	0.000	0.000	0.000	0.000
371	A	379	TRP	0	-0.012	-0.021	51.304	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.018	0.018	55.619	0.000	0.000	0.000	0.000	0.000	0.000
373	A	381	LYS	1	0.868	0.948	53.872	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	382	ILE	0	-0.055	-0.023	57.127	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	383	GLY	0	-0.017	-0.008	60.278	0.000	0.000	0.000	0.000	0.000	0.000
376	A	384	VAL	0	-0.009	0.000	57.180	0.001	0.001	0.000	0.000	0.000	0.000
377	A	385	LYS	1	0.873	0.941	58.428	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	386	ALA	0	0.039	0.024	54.994	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	LYS	1	0.976	0.995	55.651	-0.024	-0.024	0.000	0.000	0.000	0.000
380	A	388	LEU	0	-0.001	0.002	49.649	0.002	0.002	0.000	0.000	0.000	0.000
381	A	389	VAL	0	-0.003	0.003	51.894	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	THR	0	-0.022	-0.013	48.452	0.001	0.001	0.000	0.000	0.000	0.000
383	A	391	HIS	0	0.057	0.035	48.763	0.000	0.000	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.856	-0.927	46.981	0.050	0.050	0.000	0.000	0.000	0.000
385	A	393	TRP	0	-0.003	-0.011	39.386	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.006	-0.010	44.598	0.000	0.000	0.000	0.000	0.000	0.000
387	A	395	ASP	-1	-0.849	-0.914	46.319	0.050	0.050	0.000	0.000	0.000	0.000
388	A	396	PHE	0	-0.017	-0.014	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	397	ASN	0	-0.011	-0.019	42.284	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	398	LYS	1	0.882	0.950	46.437	-0.054	-0.054	0.000	0.000	0.000	0.000
391	A	399	ARG	1	1.027	1.009	49.391	-0.044	-0.044	0.000	0.000	0.000	0.000
392	A	400	THR	0	-0.028	0.002	47.364	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	401	ARG	1	0.918	0.966	44.386	-0.064	-0.064	0.000	0.000	0.000	0.000
394	A	402	GLU	-1	-0.898	-0.958	49.785	0.047	0.047	0.000	0.000	0.000	0.000
395	A	403	GLY	0	-0.039	-0.007	52.768	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.891	-0.956	54.323	0.037	0.037	0.000	0.000	0.000	0.000
397	A	405	PHE	0	-0.049	-0.006	50.342	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	406	ALA	0	0.009	0.012	53.747	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.044	0.019	51.216	0.000	0.000	0.000	0.000	0.000	0.000
400	A	408	GLY	0	0.035	0.016	48.345	0.001	0.001	0.000	0.000	0.000	0.000
401	A	409	THR	0	-0.054	-0.014	43.379	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	410	TYR	0	0.026	0.021	42.333	0.002	0.002	0.000	0.000	0.000	0.000
403	A	411	GLY	0	0.012	-0.005	38.367	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	412	TRP	0	-0.062	-0.020	37.177	0.004	0.004	0.000	0.000	0.000	0.000
405	A	413	THR	0	-0.005	-0.019	31.008	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	414	SER	0	-0.047	-0.016	33.050	0.004	0.004	0.000	0.000	0.000	0.000
407	A	415	ARG	1	0.936	0.948	30.492	-0.102	-0.102	0.000	0.000	0.000	0.000
408	A	416	ASN	0	0.046	0.020	29.559	0.004	0.004	0.000	0.000	0.000	0.000
409	A	417	GLY	0	0.014	0.009	30.774	0.000	0.000	0.000	0.000	0.000	0.000
410	A	418	ASP	-1	-0.737	-0.857	31.731	0.059	0.059	0.000	0.000	0.000	0.000
411	A	419	PRO	0	-0.005	0.004	34.795	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.895	-0.956	37.943	0.063	0.063	0.000	0.000	0.000	0.000
413	A	421	ASN	0	0.011	0.020	34.929	0.003	0.003	0.000	0.000	0.000	0.000
414	A	422	PHE	0	0.005	-0.003	33.704	0.002	0.002	0.000	0.000	0.000	0.000
415	A	423	LEU	0	0.000	-0.022	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	424	PHE	0	0.066	0.048	42.031	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	425	PRO	0	-0.038	-0.019	39.434	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	426	LEU	0	0.003	0.017	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	427	PHE	0	-0.018	-0.015	44.044	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	428	SER	0	-0.024	-0.007	46.656	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	429	GLN	0	0.022	-0.015	48.414	0.000	0.000	0.000	0.000	0.000	0.000
422	A	430	ALA	0	-0.051	-0.024	48.696	0.000	0.000	0.000	0.000	0.000	0.000
423	A	431	ASN	0	-0.085	-0.027	44.850	0.004	0.004	0.000	0.000	0.000	0.000
424	A	432	ILE	0	-0.033	0.020	48.314	0.000	0.000	0.000	0.000	0.000	0.000
425	A	433	PRO	0	-0.004	-0.021	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	GLY	0	0.011	-0.011	47.609	0.002	0.002	0.000	0.000	0.000	0.000
427	A	435	THR	0	-0.053	-0.060	42.005	0.000	0.000	0.000	0.000	0.000	0.000
428	A	436	ASN	0	-0.029	0.014	44.884	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	437	TYR	0	-0.043	-0.041	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	438	SER	0	0.016	0.007	48.406	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	439	ARG	1	0.912	0.951	50.581	-0.042	-0.042	0.000	0.000	0.000	0.000
432	A	440	TRP	0	0.024	0.023	49.430	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	441	THR	0	0.002	-0.003	51.675	0.002	0.002	0.000	0.000	0.000	0.000
434	A	442	ASP	-1	-0.790	-0.905	53.263	0.023	0.023	0.000	0.000	0.000	0.000
435	A	443	GLU	-1	-0.913	-0.940	53.707	0.028	0.028	0.000	0.000	0.000	0.000
436	A	444	LYS	1	0.955	0.979	53.385	-0.022	-0.022	0.000	0.000	0.000	0.000
437	A	445	PHE	0	-0.005	-0.024	46.347	0.001	0.001	0.000	0.000	0.000	0.000
438	A	446	GLU	-1	-0.776	-0.865	49.724	0.045	0.045	0.000	0.000	0.000	0.000
439	A	447	ALA	0	0.003	0.004	50.134	0.002	0.002	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.061	-0.033	48.275	0.001	0.001	0.000	0.000	0.000	0.000
441	A	449	LEU	0	-0.004	0.003	44.489	0.002	0.002	0.000	0.000	0.000	0.000
442	A	450	ALA	0	0.006	0.011	45.531	0.003	0.003	0.000	0.000	0.000	0.000
443	A	451	SER	0	-0.018	-0.019	46.856	0.001	0.001	0.000	0.000	0.000	0.000
444	A	452	ALA	0	-0.016	-0.012	43.308	0.001	0.001	0.000	0.000	0.000	0.000
445	A	453	ALA	0	0.003	0.009	41.947	0.003	0.003	0.000	0.000	0.000	0.000
446	A	454	GLN	0	-0.059	-0.017	42.488	0.005	0.005	0.000	0.000	0.000	0.000
447	A	455	ILE	0	0.023	0.034	43.767	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	456	GLN	0	0.060	0.030	38.138	0.003	0.003	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.834	-0.898	39.467	0.032	0.032	0.000	0.000	0.000	0.000
450	A	458	THR	0	0.056	0.019	35.748	0.000	0.000	0.000	0.000	0.000	0.000
451	A	459	GLN	0	0.033	-0.004	37.709	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	460	THR	0	-0.069	-0.043	41.015	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	461	ARG	1	0.814	0.886	36.982	-0.059	-0.059	0.000	0.000	0.000	0.000
454	A	462	ALA	0	0.000	0.003	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	463	LYS	1	0.958	0.978	41.271	-0.016	-0.016	0.000	0.000	0.000	0.000
456	A	464	LEU	0	0.003	0.017	44.895	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	465	TYR	0	0.075	0.019	40.344	0.000	0.000	0.000	0.000	0.000	0.000
458	A	466	GLN	0	-0.064	-0.034	41.642	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	467	GLN	0	-0.032	-0.012	44.812	0.000	0.000	0.000	0.000	0.000	0.000
460	A	468	ALA	0	0.013	0.010	45.899	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	469	VAL	0	0.007	-0.010	42.682	0.000	0.000	0.000	0.000	0.000	0.000
462	A	470	GLU	-1	-0.905	-0.961	46.132	0.009	0.009	0.000	0.000	0.000	0.000
463	A	471	ILE	0	-0.010	0.013	49.064	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	472	PHE	0	-0.003	-0.003	45.273	0.000	0.000	0.000	0.000	0.000	0.000
465	A	473	GLN	0	-0.009	-0.009	46.640	0.002	0.002	0.000	0.000	0.000	0.000
466	A	474	GLN	0	-0.016	0.007	49.342	0.000	0.000	0.000	0.000	0.000	0.000
467	A	475	ASN	0	-0.023	-0.012	52.425	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	476	SER	0	0.019	0.026	50.257	0.000	0.000	0.000	0.000	0.000	0.000
469	A	477	PRO	0	0.005	0.009	49.054	0.000	0.000	0.000	0.000	0.000	0.000
470	A	478	ILE	0	-0.012	-0.010	43.877	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	ILE	0	-0.023	0.002	46.371	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	480	PRO	0	0.003	-0.013	41.777	0.001	0.001	0.000	0.000	0.000	0.000
473	A	481	PHE	0	0.008	-0.014	40.068	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	482	ALA	0	0.035	0.028	36.831	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	483	HIS	1	0.872	0.946	33.257	-0.022	-0.022	0.000	0.000	0.000	0.000
476	A	484	SER	0	0.044	0.039	29.753	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	485	ILE	0	-0.029	0.003	26.840	0.002	0.002	0.000	0.000	0.000	0.000
478	A	486	ASN	0	-0.041	-0.011	23.892	0.006	0.006	0.000	0.000	0.000	0.000
479	A	487	TYR	0	0.057	0.004	22.656	-0.009	-0.009	0.000	0.000	0.000	0.000
480	A	488	VAL	0	-0.014	-0.008	16.208	0.022	0.022	0.000	0.000	0.000	0.000
481	A	489	PRO	0	-0.021	-0.006	18.227	-0.033	-0.033	0.000	0.000	0.000	0.000
482	A	490	LEU	0	-0.001	0.010	12.477	0.020	0.020	0.000	0.000	0.000	0.000
483	A	491	ASN	0	0.045	0.021	11.184	-0.122	-0.122	0.000	0.000	0.000	0.000
484	A	492	LYS	1	0.953	0.974	12.569	0.421	0.421	0.000	0.000	0.000	0.000
485	A	493	ARG	1	0.833	0.908	3.584	0.674	0.884	0.004	-0.060	-0.154	0.000
486	A	494	VAL	0	0.007	0.019	8.306	-0.320	-0.320	0.000	0.000	0.000	0.000
487	A	495	GLN	0	-0.033	-0.022	8.697	0.185	0.185	0.000	0.000	0.000	0.000
488	A	496	GLY	0	0.059	0.021	9.704	0.052	0.052	0.000	0.000	0.000	0.000
489	A	497	PHE	0	0.009	0.015	11.836	0.099	0.099	0.000	0.000	0.000	0.000
490	A	498	VAL	0	-0.008	-0.004	13.120	-0.050	-0.050	0.000	0.000	0.000	0.000
491	A	499	GLN	0	0.000	-0.005	16.745	0.025	0.025	0.000	0.000	0.000	0.000
492	A	500	ASN	0	0.054	0.031	19.095	-0.027	-0.027	0.000	0.000	0.000	0.000
493	A	501	PRO	0	-0.024	-0.003	20.900	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	502	PHE	0	-0.023	-0.028	23.991	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	503	GLY	0	-0.033	-0.008	22.504	0.002	0.002	0.000	0.000	0.000	0.000
496	A	504	TYR	0	-0.058	-0.011	19.493	0.003	0.003	0.000	0.000	0.000	0.000
497	A	505	THR	0	-0.020	-0.028	14.678	-0.033	-0.033	0.000	0.000	0.000	0.000
498	A	506	ALA	0	0.040	0.036	14.218	0.058	0.058	0.000	0.000	0.000	0.000
499	A	507	PHE	0	0.021	-0.010	8.662	-0.086	-0.086	0.000	0.000	0.000	0.000
500	A	508	TYR	0	-0.019	-0.028	8.862	0.143	0.143	0.000	0.000	0.000	0.000
501	A	509	GLY	0	-0.008	0.002	10.023	-0.178	-0.178	0.000	0.000	0.000	0.000
502	A	510	VAL	0	-0.039	0.002	7.086	-0.248	-0.248	0.000	0.000	0.000	0.000
503	A	511	SER	0	0.037	0.009	5.198	0.293	0.293	0.000	0.000	0.000	0.000
504	A	512	LEU	0	-0.039	-0.027	2.289	-0.676	-0.510	1.832	-0.426	-1.571	-0.003
505	A	513	LYS	1	0.911	0.969	4.711	-0.217	-0.087	-0.001	-0.006	-0.123	0.000
506	A	514	LEU	0	0.004	0.002	6.613	-0.344	-0.344	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASN)