FMO DATABASE

FMODB ID: QN8GY

Calculation Name: 1UFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SH28

Base Structure: X-ray

Registration Date: 2023-09-26

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	509
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10989984.40804
FMO2-HF: Nuclear repulsion	10789294.706499
FMO2-HF: Total energy	-200689.701541
FMO2-MP2: Total energy	-201288.075755

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.
-15.793	-9.545	6.981	-4.734	-8.498	-0.019

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 : -0.044 / q_NPA : -0.035

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	ARG	0	0.044	0.063	3.638	1.972	3.564	0.006	-0.625	-0.974	0.002
4	A	4	PHE	0	0.003	-0.005	5.658	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.044	0.022	8.778	0.405	0.405	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.006	0.014	11.691	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.018	14.766	0.085	0.085	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.005	0.013	17.787	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.898	0.955	21.241	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.012	0.005	24.260	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.024	-0.027	27.311	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.052	0.027	30.579	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.023	0.022	34.290	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.021	-0.043	37.151	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.002	0.004	39.613	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.800	0.889	41.657	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.088	-0.054	43.403	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.073	-0.025	45.381	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.022	0.014	47.267	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.027	-0.012	45.703	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.059	0.041	42.475	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.025	-0.040	44.884	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.016	0.009	37.971	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.038	0.013	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.776	-0.901	41.467	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.912	-0.958	41.101	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.004	-0.001	37.124	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.006	0.003	35.575	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.020	-0.020	36.458	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.875	-0.947	36.684	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.030	0.029	32.461	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.034	-0.009	32.127	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.023	0.000	32.817	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.887	-0.942	32.302	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.023	-0.005	27.077	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.081	-0.074	27.857	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.009	0.011	28.198	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.020	-0.016	28.042	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.029	0.022	21.823	0.016	0.016	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.001	0.001	23.907	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.915	0.956	25.351	-0.099	-0.099	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.048	-0.003	20.331	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.013	-0.015	19.555	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.897	-0.957	21.570	0.231	0.231	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.901	0.960	22.428	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.026	0.015	16.773	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.944	0.994	18.258	-0.333	-0.333	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.090	-0.045	20.254	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.878	-0.937	19.425	0.286	0.286	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.026	-0.001	17.312	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.049	-0.022	13.869	0.076	0.076	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.945	-0.970	10.715	1.433	1.433	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.006	-0.020	10.486	0.226	0.226	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.025	0.010	10.231	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.030	0.009	12.260	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.019	-0.022	14.829	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	-0.008	17.318	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.005	0.002	21.068	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.008	23.808	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.032	-0.046	27.466	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.025	0.004	29.808	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.037	0.019	32.434	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.025	0.020	30.046	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.017	-0.008	31.189	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.792	-0.881	33.097	0.080	0.080	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.018	0.018	36.452	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	-0.003	31.753	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.020	-0.007	35.640	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.782	-0.885	37.232	0.055	0.055	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.004	-0.003	40.803	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.906	0.960	43.509	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.006	0.010	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.919	0.974	37.729	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.879	-0.945	41.026	0.062	0.062	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.040	-0.027	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.025	-0.024	36.806	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.031	-0.007	41.326	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.023	-0.014	42.880	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.017	-0.004	39.379	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.021	0.000	40.152	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.949	0.977	41.973	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.851	-0.919	45.169	0.027	0.027	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.892	0.957	41.581	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.018	0.017	42.659	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.909	-0.956	44.322	0.034	0.034	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.803	0.898	45.784	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.012	0.003	43.204	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.005	-0.019	45.091	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.005	0.003	47.671	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.729	-0.840	46.134	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.017	0.005	45.703	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.054	-0.039	47.650	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.813	0.918	49.450	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.033	-0.054	46.607	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.958	1.033	48.673	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.037	-0.024	49.068	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.080	-0.087	48.626	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.006	-0.014	45.254	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.006	0.002	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.860	-0.900	44.145	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.039	0.012	39.829	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.030	-0.009	39.366	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.007	0.000	40.443	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.905	0.943	41.477	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.041	0.059	33.349	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.025	0.010	38.106	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.006	0.007	39.887	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.041	0.022	37.337	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.032	-0.011	32.530	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.033	0.001	36.622	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.929	-0.956	39.241	0.064	0.064	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.018	-0.007	31.776	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.063	-0.038	35.286	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.004	-0.006	36.313	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.879	-0.945	36.754	0.112	0.112	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.048	-0.034	29.564	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.008	0.016	34.838	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.021	0.002	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.886	0.960	31.492	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.079	-0.021	30.679	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.046	-0.022	34.688	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.012	-0.006	37.121	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.934	-0.970	34.425	0.121	0.121	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.037	-0.006	31.219	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.017	0.024	30.035	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.020	0.014	29.598	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.005	-0.002	28.512	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.035	0.005	24.599	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.925	0.985	24.703	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.939	0.972	25.293	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.004	-0.015	21.872	0.031	0.031	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.847	-0.905	20.616	0.431	0.431	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.951	-0.977	20.623	0.327	0.327	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.093	-0.048	20.941	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.006	0.014	17.208	0.058	0.058	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.054	-0.038	15.836	0.076	0.076	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.019	-0.006	16.639	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.718	-0.797	16.172	0.347	0.347	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.016	0.013	18.492	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.028	0.014	19.747	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.000	-0.011	22.731	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.035	-0.046	25.516	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.010	-0.004	28.123	0.015	0.015	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.026	-0.017	31.630	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.016	-0.057	34.328	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.043	-0.025	30.187	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.068	0.049	33.183	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.029	-0.069	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.007	-0.015	30.432	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.040	-0.020	31.910	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.028	0.021	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.052	0.085	36.219	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.021	0.014	39.007	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.017	-0.013	41.338	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.816	-0.904	38.002	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.882	-0.953	38.008	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.018	0.022	39.806	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.018	0.013	32.757	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.060	-0.028	32.691	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.032	0.020	35.549	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.013	-0.026	34.418	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.046	0.026	29.918	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.935	0.962	31.777	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.034	-0.024	33.918	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.057	0.026	31.471	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.015	-0.012	28.530	0.014	0.014	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.049	-0.036	30.516	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.024	-0.010	32.690	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.028	-0.029	22.988	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.865	0.938	29.921	-0.106	-0.106	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.793	0.884	31.088	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.003	0.000	31.230	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.018	-0.028	27.164	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.046	-0.010	28.565	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.852	0.909	22.515	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.871	-0.940	26.337	0.145	0.145	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.033	0.000	23.677	0.024	0.024	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.029	-0.038	19.191	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.078	0.038	20.068	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.000	-0.012	20.804	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.025	0.030	20.926	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.006	0.014	24.105	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.021	0.017	26.468	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.819	-0.911	28.488	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.085	-0.038	21.498	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.027	-0.010	26.118	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.054	-0.066	26.865	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.881	0.958	29.012	0.045	0.045	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.021	0.021	29.410	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.971	0.986	31.045	0.051	0.051	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.031	-0.017	33.681	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.077	-0.053	36.734	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	TRP	0	0.065	0.036	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.982	0.982	40.842	0.052	0.052	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.004	0.016	43.042	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.035	-0.018	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.011	0.007	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.955	-0.984	47.611	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.001	-0.012	49.145	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.088	-0.019	44.603	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.003	0.003	45.596	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.906	-0.941	45.091	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.024	-0.020	43.733	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.073	-0.034	38.605	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.833	0.910	37.841	0.035	0.035	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.036	-0.020	34.219	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.032	0.003	31.192	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.009	-0.019	28.736	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.777	-0.846	25.854	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.803	-0.893	27.602	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.040	-0.019	30.068	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.037	0.018	25.296	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.000	0.012	24.280	0.018	0.018	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.889	0.942	27.333	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.060	-0.022	29.283	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.039	-0.011	27.121	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.069	-0.019	23.091	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.923	0.934	19.943	-0.227	-0.227	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.025	-0.056	17.675	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.022	-0.022	19.815	0.023	0.023	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.034	-0.027	16.118	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.044	0.026	20.330	0.025	0.025	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.743	-0.898	20.967	-0.276	-0.276	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.006	-0.005	20.306	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.027	-0.013	21.243	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.033	-0.001	23.617	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.033	-0.027	18.286	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.050	-0.025	19.768	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.016	0.009	21.964	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.008	-0.018	25.121	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.921	-0.970	27.510	-0.175	-0.175	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.011	0.022	26.437	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.003	-0.003	22.029	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.040	-0.013	26.699	0.018	0.018	0.000	0.000	0.000	0.000
235	A	243	PRO	0	-0.060	-0.020	24.792	0.007	0.007	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.022	-0.001	22.338	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.900	-0.952	20.176	-0.427	-0.427	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.054	0.002	15.798	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	247	GLN	0	0.040	0.011	16.690	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.888	-0.959	12.721	-1.031	-1.031	0.000	0.000	0.000	0.000
241	A	249	ALA	0	-0.014	-0.001	13.850	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	250	THR	0	-0.062	-0.033	15.538	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	251	TYR	0	-0.016	-0.023	10.114	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	252	HIS	0	0.018	0.023	10.287	-0.268	-0.268	0.000	0.000	0.000	0.000
245	A	253	VAL	0	0.020	0.028	10.899	0.112	0.112	0.000	0.000	0.000	0.000
246	A	254	HIS	1	0.774	0.849	13.529	0.475	0.475	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.836	-0.902	17.164	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.001	-0.005	19.568	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.955	-0.977	23.259	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.073	-0.078	26.068	0.016	0.016	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.012	0.005	23.248	0.021	0.021	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.052	-0.004	21.769	0.014	0.014	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.745	0.842	14.236	0.044	0.044	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.010	-0.013	18.362	0.034	0.034	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.002	0.010	12.765	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	264	ALA	0	0.026	0.006	16.012	0.061	0.061	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.914	0.971	16.390	0.148	0.148	0.000	0.000	0.000	0.000
258	A	266	ASN	0	0.069	0.056	14.598	0.040	0.040	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.029	0.007	16.689	0.051	0.051	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.750	-0.872	16.253	-0.571	-0.571	0.000	0.000	0.000	0.000
261	A	269	THR	0	-0.025	-0.025	13.926	0.086	0.086	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.016	0.023	17.305	0.074	0.074	0.000	0.000	0.000	0.000
263	A	271	LEU	0	0.003	-0.006	20.527	0.044	0.044	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.047	-0.023	19.050	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.024	-0.006	19.764	0.027	0.027	0.000	0.000	0.000	0.000
266	A	274	TRP	0	-0.010	-0.022	22.514	0.019	0.019	0.000	0.000	0.000	0.000
267	A	275	SER	0	-0.037	0.015	25.184	0.019	0.019	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.067	0.023	27.195	0.008	0.008	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.928	-0.953	29.834	-0.125	-0.125	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.077	-0.064	23.062	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.016	0.031	24.718	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	280	TYR	0	-0.012	-0.049	19.161	0.009	0.009	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.037	0.015	25.091	0.011	0.011	0.000	0.000	0.000	0.000
274	A	282	GLY	0	0.006	-0.018	28.097	0.008	0.008	0.000	0.000	0.000	0.000
275	A	283	GLU	-1	-0.936	-0.959	28.279	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.045	0.018	30.169	0.009	0.009	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.035	-0.027	30.868	0.007	0.007	0.000	0.000	0.000	0.000
278	A	286	TYR	0	-0.027	-0.015	25.196	0.014	0.014	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.936	0.973	31.828	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.858	-0.932	33.943	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	289	PHE	0	-0.001	-0.004	34.517	0.005	0.005	0.000	0.000	0.000	0.000
282	A	290	HIS	0	0.013	-0.017	36.517	0.008	0.008	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.889	0.968	39.832	0.018	0.018	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.935	0.976	40.809	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.791	-0.864	43.659	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	PRO	0	-0.023	-0.019	46.475	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.051	-0.020	49.846	0.001	0.001	0.000	0.000	0.000	0.000
288	A	296	SER	0	0.011	-0.013	46.402	0.001	0.001	0.000	0.000	0.000	0.000
289	A	297	GLY	0	-0.003	-0.004	45.544	0.003	0.003	0.000	0.000	0.000	0.000
290	A	298	LEU	0	-0.060	-0.025	41.898	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	HIS	0	-0.012	-0.007	38.300	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	HIS	0	-0.001	0.000	39.660	0.003	0.003	0.000	0.000	0.000	0.000
293	A	301	TRP	0	0.006	-0.011	40.091	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	ARG	1	0.931	0.991	35.619	0.033	0.033	0.000	0.000	0.000	0.000
295	A	303	VAL	0	0.042	0.035	32.922	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	THR	0	-0.098	-0.050	35.995	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	305	HIS	0	-0.015	-0.043	36.243	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	306	ARG	1	0.857	0.934	28.395	0.118	0.118	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.917	0.954	36.014	0.087	0.087	0.000	0.000	0.000	0.000
300	A	308	ALA	0	-0.028	0.000	39.498	0.002	0.002	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.832	-0.901	41.373	-0.044	-0.044	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.008	-0.024	41.561	0.002	0.002	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.055	-0.034	43.958	0.003	0.003	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.883	-0.930	44.036	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.752	0.914	37.896	0.044	0.044	0.000	0.000	0.000	0.000
306	A	314	ALA	0	-0.008	-0.011	40.304	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.026	-0.033	40.770	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	TYR	0	-0.046	-0.031	32.477	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	ASP	-1	-0.850	-0.918	36.166	0.005	0.005	0.000	0.000	0.000	0.000
310	A	318	PRO	0	-0.023	-0.024	34.376	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.876	-0.945	32.618	0.027	0.027	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.015	-0.007	31.526	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.022	-0.004	30.558	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	PHE	0	0.041	-0.002	27.544	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	323	ALA	0	-0.012	0.045	26.612	0.005	0.005	0.000	0.000	0.000	0.000
316	A	324	LYS	1	0.850	0.935	25.991	0.071	0.071	0.000	0.000	0.000	0.000
317	A	325	THR	0	-0.038	-0.053	23.230	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.860	-0.936	21.186	0.075	0.075	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.977	-0.979	20.440	-0.103	-0.103	0.000	0.000	0.000	0.000
320	A	328	HIS	0	0.043	0.010	20.750	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.047	0.053	17.609	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	330	ARG	1	0.972	0.973	16.180	0.061	0.061	0.000	0.000	0.000	0.000
323	A	331	HIS	0	-0.053	0.023	15.937	-0.051	-0.051	0.000	0.000	0.000	0.000
324	A	332	PHE	0	0.044	0.017	14.064	-0.077	-0.077	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.058	0.016	10.651	-0.086	-0.086	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.025	0.022	11.605	-0.129	-0.129	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.076	-0.077	13.041	-0.114	-0.114	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.025	0.018	9.354	-0.130	-0.130	0.000	0.000	0.000	0.000
329	A	337	GLU	-1	-0.883	-0.933	8.396	-0.915	-0.915	0.000	0.000	0.000	0.000
330	A	338	ARG	1	0.867	0.971	9.011	0.357	0.357	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.033	-0.011	10.361	-0.075	-0.075	0.000	0.000	0.000	0.000
332	A	340	ALA	0	0.045	0.021	5.085	-0.150	-0.150	0.000	0.000	0.000	0.000
333	A	341	GLY	0	-0.048	-0.020	6.352	-0.340	-0.340	0.000	0.000	0.000	0.000
334	A	342	ARG	1	0.817	0.913	8.267	0.939	0.939	0.000	0.000	0.000	0.000
335	A	343	HIS	0	-0.005	0.003	8.240	0.334	0.334	0.000	0.000	0.000	0.000
336	A	344	PRO	0	-0.001	0.001	4.286	-0.587	-0.470	-0.001	-0.021	-0.096	0.000
337	A	345	GLU	-1	-0.951	-0.987	3.028	-8.298	-6.589	0.467	-0.893	-1.283	-0.011
338	A	346	GLY	0	-0.018	0.010	4.124	1.155	1.291	-0.001	-0.017	-0.118	0.000
339	A	347	VAL	0	-0.022	-0.019	6.588	-0.761	-0.761	0.000	0.000	0.000	0.000
340	A	348	ILE	0	-0.021	-0.024	8.538	0.265	0.265	0.000	0.000	0.000	0.000
341	A	349	LEU	0	0.013	0.012	11.101	0.187	0.187	0.000	0.000	0.000	0.000
342	A	350	SER	0	0.005	-0.018	14.043	-0.038	-0.038	0.000	0.000	0.000	0.000
343	A	351	PRO	0	-0.030	-0.011	16.040	0.079	0.079	0.000	0.000	0.000	0.000
344	A	352	TYR	0	-0.006	-0.026	17.502	-0.024	-0.024	0.000	0.000	0.000	0.000
345	A	353	ASP	-1	-0.799	-0.901	22.204	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	354	ALA	0	0.001	-0.025	24.425	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	355	GLU	-1	-0.785	-0.881	25.416	0.032	0.032	0.000	0.000	0.000	0.000
348	A	356	LEU	0	-0.025	-0.003	23.602	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	PHE	0	-0.018	-0.027	20.943	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	358	GLY	0	0.027	0.010	25.982	0.016	0.016	0.000	0.000	0.000	0.000
351	A	359	HIS	1	0.852	0.926	29.031	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	360	TRP	0	-0.077	-0.019	28.634	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	361	TRP	0	0.011	0.005	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	362	TYR	0	-0.064	-0.052	28.169	0.011	0.011	0.000	0.000	0.000	0.000
355	A	363	GLU	-1	-0.707	-0.861	27.386	0.007	0.007	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.035	0.004	24.397	0.006	0.006	0.000	0.000	0.000	0.000
357	A	365	VAL	0	0.024	-0.003	22.971	0.007	0.007	0.000	0.000	0.000	0.000
358	A	366	ALA	0	0.012	0.012	22.756	0.024	0.024	0.000	0.000	0.000	0.000
359	A	367	TRP	0	-0.030	-0.009	17.970	0.022	0.022	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.019	-0.004	18.647	0.009	0.009	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.821	-0.915	17.705	0.249	0.249	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.017	0.015	18.041	0.046	0.046	0.000	0.000	0.000	0.000
363	A	371	VAL	0	-0.020	-0.023	13.756	0.015	0.015	0.000	0.000	0.000	0.000
364	A	372	LEU	0	-0.040	-0.020	13.522	0.036	0.036	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.784	0.869	13.021	-0.152	-0.152	0.000	0.000	0.000	0.000
366	A	374	LEU	0	-0.046	-0.018	13.120	0.042	0.042	0.000	0.000	0.000	0.000
367	A	375	LEU	0	-0.035	-0.030	8.521	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	376	ALA	0	0.020	0.030	8.325	0.355	0.355	0.000	0.000	0.000	0.000
369	A	377	GLN	0	-0.076	-0.029	8.062	0.185	0.185	0.000	0.000	0.000	0.000
370	A	378	ASN	0	-0.037	-0.018	6.802	-0.565	-0.565	0.000	0.000	0.000	0.000
371	A	379	PRO	0	-0.028	-0.014	3.606	0.189	0.534	0.005	-0.054	-0.296	0.000
372	A	380	LYS	1	0.913	0.950	2.581	-2.835	-0.987	0.809	-1.013	-1.644	-0.014
373	A	381	VAL	0	-0.011	-0.006	3.188	-2.859	-1.732	0.119	-0.612	-0.635	-0.005
374	A	382	ARG	1	0.879	0.907	2.693	-5.531	-6.218	5.576	-1.448	-3.441	0.009
375	A	383	PRO	0	-0.039	0.001	5.076	-1.260	-1.199	0.001	-0.051	-0.011	0.000
376	A	384	VAL	0	0.024	0.005	6.501	0.475	0.475	0.000	0.000	0.000	0.000
377	A	385	THR	0	0.019	0.012	9.425	-0.289	-0.289	0.000	0.000	0.000	0.000
378	A	386	ALA	0	0.060	0.010	11.598	-0.032	-0.032	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.914	0.952	13.302	-0.491	-0.491	0.000	0.000	0.000	0.000
380	A	388	GLU	-1	-0.873	-0.930	7.987	2.439	2.439	0.000	0.000	0.000	0.000
381	A	389	ALA	0	0.006	0.003	9.010	-0.070	-0.070	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.038	-0.011	10.084	-0.246	-0.246	0.000	0.000	0.000	0.000
383	A	391	GLN	0	-0.031	-0.007	10.157	0.114	0.114	0.000	0.000	0.000	0.000
384	A	392	GLY	0	0.023	0.019	10.228	-0.112	-0.112	0.000	0.000	0.000	0.000
385	A	393	PRO	0	-0.018	-0.023	9.397	0.029	0.029	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.046	0.033	11.915	-0.086	-0.086	0.000	0.000	0.000	0.000
387	A	395	VAL	0	-0.009	0.005	14.539	0.037	0.037	0.000	0.000	0.000	0.000
388	A	396	ARG	1	0.950	0.976	16.920	0.201	0.201	0.000	0.000	0.000	0.000
389	A	397	THR	0	-0.029	-0.007	19.845	-0.042	-0.042	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.040	0.033	22.190	0.025	0.025	0.000	0.000	0.000	0.000
391	A	399	LEU	0	-0.003	-0.005	22.038	-0.022	-0.022	0.000	0.000	0.000	0.000
392	A	400	PRO	0	0.016	0.020	25.982	0.022	0.022	0.000	0.000	0.000	0.000
393	A	401	GLU	-1	-0.806	-0.918	28.443	-0.085	-0.085	0.000	0.000	0.000	0.000
394	A	402	GLY	0	-0.017	-0.008	29.604	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	403	SER	0	-0.037	-0.027	28.280	0.008	0.008	0.000	0.000	0.000	0.000
396	A	404	TRP	0	-0.029	-0.019	22.831	-0.026	-0.026	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.027	0.024	27.362	0.002	0.002	0.000	0.000	0.000	0.000
398	A	406	ARG	1	0.953	0.970	30.805	0.077	0.077	0.000	0.000	0.000	0.000
399	A	407	GLY	0	-0.043	-0.032	32.209	0.008	0.008	0.000	0.000	0.000	0.000
400	A	408	GLY	0	0.013	0.004	29.757	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.779	-0.882	30.544	-0.113	-0.113	0.000	0.000	0.000	0.000
402	A	410	HIS	0	0.034	0.045	32.638	0.003	0.003	0.000	0.000	0.000	0.000
403	A	411	ARG	1	0.839	0.939	35.371	0.118	0.118	0.000	0.000	0.000	0.000
404	A	412	VAL	0	-0.015	-0.003	34.721	0.005	0.005	0.000	0.000	0.000	0.000
405	A	413	TRP	0	0.067	0.026	31.830	0.003	0.003	0.000	0.000	0.000	0.000
406	A	414	LEU	0	-0.025	0.014	38.462	0.007	0.007	0.000	0.000	0.000	0.000
407	A	415	ASN	0	-0.021	-0.035	40.802	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.899	-0.953	43.652	-0.043	-0.043	0.000	0.000	0.000	0.000
409	A	417	LYS	1	0.908	0.952	45.452	0.045	0.045	0.000	0.000	0.000	0.000
410	A	418	THR	0	-0.054	-0.023	42.046	0.003	0.003	0.000	0.000	0.000	0.000
411	A	419	LEU	0	0.018	0.013	45.237	0.002	0.002	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.789	-0.863	47.310	-0.017	-0.017	0.000	0.000	0.000	0.000
413	A	421	TYR	0	-0.026	-0.034	41.049	0.001	0.001	0.000	0.000	0.000	0.000
414	A	422	TRP	0	0.014	-0.022	38.219	0.004	0.004	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.933	-0.940	44.874	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	424	LYS	1	0.861	0.919	48.346	0.014	0.014	0.000	0.000	0.000	0.000
417	A	425	VAL	0	-0.012	0.015	42.017	0.004	0.004	0.000	0.000	0.000	0.000
418	A	426	TYR	0	-0.027	-0.048	41.216	0.002	0.002	0.000	0.000	0.000	0.000
419	A	427	ARG	1	0.918	0.970	46.278	0.009	0.009	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.027	-0.022	46.872	0.002	0.002	0.000	0.000	0.000	0.000
421	A	429	GLU	-1	-0.763	-0.904	41.331	-0.010	-0.010	0.000	0.000	0.000	0.000
422	A	430	GLY	0	-0.009	0.005	45.673	0.002	0.002	0.000	0.000	0.000	0.000
423	A	431	ALA	0	-0.025	-0.017	48.339	0.002	0.002	0.000	0.000	0.000	0.000
424	A	432	MET	0	-0.025	0.008	45.396	0.002	0.002	0.000	0.000	0.000	0.000
425	A	433	ARG	1	0.907	0.954	45.988	0.004	0.004	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.935	-0.972	47.538	0.007	0.007	0.000	0.000	0.000	0.000
427	A	435	ALA	0	-0.030	-0.027	50.758	0.002	0.002	0.000	0.000	0.000	0.000
428	A	436	ALA	0	-0.017	-0.004	47.537	0.002	0.002	0.000	0.000	0.000	0.000
429	A	437	ARG	0	-0.017	0.011	46.685	0.001	0.001	0.000	0.000	0.000	0.000
430	A	438	ARG	1	0.889	0.940	51.169	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	439	GLY	0	0.022	0.025	53.045	0.001	0.001	0.000	0.000	0.000	0.000
432	A	440	VAL	0	-0.041	-0.020	53.833	0.001	0.001	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.035	-0.006	53.954	0.001	0.001	0.000	0.000	0.000	0.000
434	A	442	PRO	0	0.039	0.010	54.890	0.002	0.002	0.000	0.000	0.000	0.000
435	A	443	GLU	-1	-0.800	-0.891	49.668	0.044	0.044	0.000	0.000	0.000	0.000
436	A	444	GLY	0	0.032	0.006	50.474	0.000	0.000	0.000	0.000	0.000	0.000
437	A	445	VAL	0	0.030	0.014	50.626	0.000	0.000	0.000	0.000	0.000	0.000
438	A	446	LEU	0	0.013	0.009	49.231	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	447	ARG	1	0.800	0.887	44.788	-0.048	-0.048	0.000	0.000	0.000	0.000
440	A	448	GLN	0	0.037	0.035	46.164	0.003	0.003	0.000	0.000	0.000	0.000
441	A	449	ALA	0	0.028	0.016	47.546	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	450	MET	0	0.029	0.014	40.731	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	451	ARG	1	0.809	0.906	43.030	-0.044	-0.044	0.000	0.000	0.000	0.000
444	A	452	GLH	0	-0.044	-0.056	43.540	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	453	LEU	0	-0.005	0.010	42.732	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	454	LEU	0	0.004	0.000	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	455	LEU	0	-0.028	0.009	40.090	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	456	LEU	0	-0.003	0.020	41.622	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	457	GLU	-1	-0.794	-0.902	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	458	ALA	0	0.005	0.023	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	459	SER	0	0.055	0.022	34.545	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	460	ASP	-1	-0.808	-0.926	35.429	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	461	TRP	0	-0.043	-0.028	37.648	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	462	PRO	0	0.002	-0.001	38.874	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	463	PHE	0	0.021	0.017	34.086	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	464	LEU	0	-0.018	-0.018	38.411	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	465	MET	0	-0.103	-0.038	40.554	0.001	0.001	0.000	0.000	0.000	0.000
458	A	466	GLU	-1	-0.931	-0.961	38.998	-0.068	-0.068	0.000	0.000	0.000	0.000
459	A	467	THR	0	-0.026	-0.002	36.816	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	468	GLY	0	-0.013	0.001	39.947	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	469	GLN	0	-0.059	-0.036	36.108	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	470	ALA	0	0.008	-0.010	41.332	0.005	0.005	0.000	0.000	0.000	0.000
463	A	471	GLU	-1	-0.817	-0.877	44.086	-0.031	-0.031	0.000	0.000	0.000	0.000
464	A	472	ALA	0	-0.008	-0.010	46.000	0.001	0.001	0.000	0.000	0.000	0.000
465	A	473	TYR	0	0.028	0.020	43.218	0.002	0.002	0.000	0.000	0.000	0.000
466	A	474	ALA	0	0.042	0.021	43.237	0.003	0.003	0.000	0.000	0.000	0.000
467	A	475	ARG	1	0.923	0.939	45.009	0.024	0.024	0.000	0.000	0.000	0.000
468	A	476	GLU	-1	-0.944	-0.973	47.921	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	477	ARG	1	0.769	0.871	43.123	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	478	TYR	0	-0.050	-0.067	44.946	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	GLU	-1	-0.861	-0.932	46.469	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	480	GLU	-1	-0.763	-0.861	49.689	0.010	0.010	0.000	0.000	0.000	0.000
473	A	481	HIS	0	-0.010	0.012	44.849	0.002	0.002	0.000	0.000	0.000	0.000
474	A	482	ALA	0	0.024	0.018	48.204	0.001	0.001	0.000	0.000	0.000	0.000
475	A	483	ARG	1	0.843	0.924	49.692	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	484	ALA	0	-0.045	-0.031	50.335	0.001	0.001	0.000	0.000	0.000	0.000
477	A	485	PHE	0	0.008	-0.006	47.902	0.002	0.002	0.000	0.000	0.000	0.000
478	A	486	PHE	0	-0.023	-0.027	50.740	0.001	0.001	0.000	0.000	0.000	0.000
479	A	487	HIS	0	-0.060	-0.019	53.873	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	488	LEU	0	0.002	0.000	50.956	0.001	0.001	0.000	0.000	0.000	0.000
481	A	489	LEU	0	-0.066	-0.023	51.390	0.001	0.001	0.000	0.000	0.000	0.000
482	A	490	LYS	1	0.888	0.945	55.222	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	491	GLY	0	-0.019	-0.017	58.187	0.000	0.000	0.000	0.000	0.000	0.000
484	A	492	ALA	0	-0.008	0.022	57.257	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	493	SER	0	-0.006	-0.013	59.283	0.001	0.001	0.000	0.000	0.000	0.000
486	A	494	PRO	0	0.029	-0.010	58.790	0.001	0.001	0.000	0.000	0.000	0.000
487	A	495	GLU	-1	-0.931	-0.980	57.861	0.022	0.022	0.000	0.000	0.000	0.000
488	A	496	GLU	-1	-0.844	-0.900	57.769	0.014	0.014	0.000	0.000	0.000	0.000
489	A	497	LEU	0	-0.017	-0.002	52.289	0.000	0.000	0.000	0.000	0.000	0.000
490	A	498	ARG	1	0.965	0.981	53.206	-0.028	-0.028	0.000	0.000	0.000	0.000
491	A	499	ALA	0	-0.022	0.003	53.181	0.002	0.002	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.025	-0.020	50.877	0.000	0.000	0.000	0.000	0.000	0.000
493	A	501	GLU	-1	-0.942	-0.977	49.070	0.036	0.036	0.000	0.000	0.000	0.000
494	A	502	GLU	-1	-0.924	-0.950	48.231	0.044	0.044	0.000	0.000	0.000	0.000
495	A	503	ARG	1	0.775	0.871	48.359	-0.015	-0.015	0.000	0.000	0.000	0.000
496	A	504	ASP	-1	-0.779	-0.835	45.395	0.021	0.021	0.000	0.000	0.000	0.000
497	A	505	ASN	0	0.037	0.015	43.434	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	506	PRO	0	-0.004	0.015	39.481	0.004	0.004	0.000	0.000	0.000	0.000
499	A	507	PHE	0	0.005	-0.026	35.755	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	508	PRO	0	0.034	0.017	39.703	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.948	-0.983	40.032	0.082	0.082	0.000	0.000	0.000	0.000
502	A	510	ALA	0	-0.009	0.007	40.866	0.000	0.000	0.000	0.000	0.000	0.000
503	A	511	ASP	-1	-0.791	-0.897	40.771	0.048	0.048	0.000	0.000	0.000	0.000
504	A	512	PRO	0	0.060	0.002	42.266	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	513	ARG	1	0.875	0.930	42.429	-0.055	-0.055	0.000	0.000	0.000	0.000
506	A	514	LEU	0	-0.056	-0.013	37.749	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	515	TYR	0	0.026	-0.002	40.944	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	516	LEU	0	-0.017	-0.003	43.363	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	517	PHE	0	-0.038	-0.015	39.120	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)