FMO DATABASE

FMODB ID: MN5JZ

Calculation Name: 2XUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUI4

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7585356.307253
FMO2-HF: Nuclear repulsion	7407815.69734
FMO2-HF: Total energy	-177540.609914
FMO2-MP2: Total energy	-178048.933979

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.
-14.18	-16.467	13.758	1.619	-13.086	-0.023

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 : -0.057 / q_NPA : -0.026

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	GLN	0	0.067	-0.002	2.644	2.075	-1.295	1.403	5.138	-3.171	-0.016
4	A	4	ALA	0	-0.036	-0.009	4.362	-1.368	-1.208	0.000	-0.021	-0.138	0.000
5	A	5	GLU	-1	-0.768	-0.846	2.235	-8.528	-7.603	2.819	-1.360	-2.383	-0.010
6	A	6	ILE	0	0.032	0.021	2.314	-0.447	-1.272	5.902	-1.158	-3.919	0.003
7	A	7	LYS	1	0.781	0.878	5.063	-2.017	-1.888	0.002	-0.062	-0.069	0.000
8	A	8	LEU	0	0.013	0.014	7.055	-0.226	-0.226	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.001	-0.002	4.974	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.046	-0.048	7.734	-0.228	-0.228	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.037	-0.016	10.437	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.022	0.017	9.482	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.002	-0.003	10.113	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.038	-0.044	13.408	-0.160	-0.160	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.824	-0.887	15.796	0.249	0.249	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.054	-0.023	15.692	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.040	-0.034	14.902	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.029	0.036	18.117	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.932	-0.977	17.408	0.507	0.507	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.050	-0.025	16.725	0.065	0.065	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.025	0.005	15.414	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.813	-0.859	11.955	1.303	1.303	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.874	0.932	11.982	-0.377	-0.377	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.012	-0.018	12.428	0.095	0.095	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.045	0.023	11.114	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.009	-0.014	7.179	0.356	0.356	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.068	-0.052	7.453	0.522	0.522	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.005	0.008	8.604	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.034	-0.013	3.603	-0.448	0.086	0.389	-0.150	-0.773	0.000
30	A	30	ARG	1	0.882	0.943	4.166	-2.634	-1.995	0.005	-0.112	-0.531	0.000
31	A	31	THR	0	-0.062	-0.036	5.233	-0.723	-0.701	-0.001	-0.002	-0.018	0.000
32	A	32	GLY	0	0.015	0.024	8.239	-0.235	-0.235	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.032	-0.034	9.568	0.063	0.063	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.020	0.003	11.793	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.014	0.003	15.696	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.034	0.018	18.529	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.944	0.953	19.935	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.014	0.030	16.078	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.075	0.048	14.905	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.044	0.000	16.767	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.037	19.997	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.854	-0.910	13.503	0.463	0.463	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.011	0.004	13.899	0.056	0.056	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.011	0.014	16.419	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.037	-0.037	18.148	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.005	21.068	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.064	0.005	22.945	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.810	-0.889	23.894	0.189	0.189	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.037	0.055	21.892	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.044	0.021	18.125	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.860	0.914	20.073	-0.167	-0.167	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.881	0.930	22.169	-0.223	-0.223	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.045	0.028	17.298	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.009	-0.001	15.992	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.029	-0.010	18.382	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.027	0.022	18.339	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.034	0.016	13.315	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.013	-0.003	16.655	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.027	-0.009	18.779	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.006	0.000	17.495	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.011	0.003	16.883	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.007	-0.007	12.110	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.052	-0.024	12.149	0.111	0.111	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.014	0.008	14.169	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.008	-0.022	16.132	0.050	0.050	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.033	0.022	18.543	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.005	0.006	20.638	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.093	0.042	18.274	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.781	0.855	18.907	0.049	0.049	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.912	0.953	24.799	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.061	0.041	26.794	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.049	-0.016	22.177	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.014	0.009	21.221	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.858	-0.895	17.009	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.011	-0.016	15.857	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.815	-0.899	10.908	0.039	0.039	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.044	0.025	9.220	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.032	-0.027	7.157	0.076	0.076	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.005	0.003	2.765	-1.969	-2.519	3.240	-0.643	-2.047	0.000
80	A	80	SER	0	0.032	0.007	4.780	-0.234	-0.185	-0.001	-0.011	-0.037	0.000
81	A	81	ARG	1	0.883	0.936	6.662	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.021	0.008	7.571	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.037	0.006	4.826	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.776	0.877	8.734	0.794	0.794	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.001	0.009	11.945	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.009	0.006	10.813	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.705	0.825	11.962	0.450	0.450	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.036	0.027	15.588	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.045	0.022	18.428	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.839	0.918	18.875	0.198	0.198	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.010	0.005	15.316	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.026	0.035	21.277	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.049	0.027	24.152	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.037	-0.030	23.360	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.011	-0.031	24.817	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.810	0.904	27.264	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.072	-0.046	28.657	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.069	-0.022	27.385	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.052	-0.044	29.868	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.044	0.010	32.833	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.837	-0.904	32.116	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.032	0.009	32.389	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.033	0.003	30.852	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.879	-0.942	27.877	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.036	0.022	27.358	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.018	0.001	27.910	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.017	-0.015	22.770	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.821	-0.882	23.558	0.055	0.055	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.755	-0.853	24.108	0.073	0.073	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.033	-0.020	23.337	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.072	-0.030	18.226	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.040	-0.015	19.740	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.072	-0.055	22.027	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.012	0.009	20.936	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.810	0.888	20.196	-0.116	-0.116	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.029	0.031	23.875	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.004	-0.011	27.432	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.035	0.022	30.456	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.010	0.007	32.024	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.005	0.003	31.154	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.014	0.009	28.260	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.014	0.008	31.294	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.787	0.876	34.677	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.876	0.932	29.061	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.025	0.013	31.200	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.029	0.015	33.888	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.826	-0.883	36.712	0.033	0.033	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.807	0.845	28.567	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.012	0.004	35.546	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.011	-0.010	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.969	-0.981	36.230	0.046	0.046	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.096	-0.049	36.893	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.079	-0.023	40.184	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.865	-0.920	43.597	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.890	-0.947	46.979	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.030	0.028	48.947	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.739	0.845	47.218	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.026	-0.021	44.297	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.007	0.023	38.554	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.848	-0.928	42.376	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.011	-0.011	39.700	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.015	-0.004	39.301	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.812	-0.898	39.940	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.008	0.025	34.690	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.015	-0.022	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.072	-0.048	35.948	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.013	0.000	32.508	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.020	-0.003	28.764	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.013	-0.007	31.541	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.891	0.941	32.981	0.058	0.058	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.011	0.022	27.619	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.024	-0.004	28.341	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.842	-0.910	29.656	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.077	-0.054	29.749	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.003	0.005	25.601	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.071	0.028	23.878	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.023	0.003	23.702	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.004	0.012	20.458	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.887	0.923	24.909	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.039	0.004	22.653	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.007	0.004	19.968	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.031	-0.059	23.290	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.053	-0.015	22.450	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	231	ASP	-1	-0.808	-0.887	26.132	0.005	0.005	0.000	0.000	0.000	0.000
165	A	232	GLY	0	0.072	0.042	26.510	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	233	ILE	0	-0.050	-0.020	28.190	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	234	TYR	0	-0.011	0.003	25.545	0.003	0.003	0.000	0.000	0.000	0.000
168	A	235	TRP	0	-0.008	-0.017	25.434	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	236	GLN	0	-0.013	-0.020	18.519	0.042	0.042	0.000	0.000	0.000	0.000
170	A	237	ALA	0	0.068	0.033	20.306	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	238	ASN	0	-0.052	-0.031	19.642	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	239	LEU	0	0.007	-0.019	14.178	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	240	ASP	-1	-0.861	-0.886	17.359	-0.384	-0.384	0.000	0.000	0.000	0.000
174	A	241	ARG	1	0.805	0.890	18.146	0.145	0.145	0.000	0.000	0.000	0.000
175	A	242	PHE	0	0.002	-0.005	19.307	0.002	0.002	0.000	0.000	0.000	0.000
176	A	243	HIS	0	0.029	0.018	13.173	0.020	0.020	0.000	0.000	0.000	0.000
177	A	244	GLN	0	0.000	0.002	18.655	0.004	0.004	0.000	0.000	0.000	0.000
178	A	245	HIS	0	0.071	0.037	21.734	0.000	0.000	0.000	0.000	0.000	0.000
179	A	246	PHE	0	-0.055	-0.036	17.852	0.006	0.006	0.000	0.000	0.000	0.000
180	A	247	ARG	1	0.792	0.874	20.637	0.294	0.294	0.000	0.000	0.000	0.000
181	A	248	ASP	-1	-0.779	-0.872	22.199	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	249	GLN	0	-0.013	-0.015	25.574	0.020	0.020	0.000	0.000	0.000	0.000
183	A	250	ALA	0	0.001	0.018	23.261	0.012	0.012	0.000	0.000	0.000	0.000
184	A	251	ILE	0	0.008	0.003	24.436	0.011	0.011	0.000	0.000	0.000	0.000
185	A	252	VAL	0	0.000	0.003	27.282	0.013	0.013	0.000	0.000	0.000	0.000
186	A	253	SER	0	-0.055	-0.034	27.683	0.013	0.013	0.000	0.000	0.000	0.000
187	A	254	ALA	0	-0.022	-0.024	27.910	0.010	0.010	0.000	0.000	0.000	0.000
188	A	255	VAL	0	0.008	0.004	29.981	0.007	0.007	0.000	0.000	0.000	0.000
189	A	256	ALA	0	0.007	-0.004	33.019	0.009	0.009	0.000	0.000	0.000	0.000
190	A	257	ASN	0	-0.076	-0.023	30.244	0.006	0.006	0.000	0.000	0.000	0.000
191	A	258	ARG	1	0.871	0.929	30.033	0.147	0.147	0.000	0.000	0.000	0.000
192	A	259	MET	0	0.011	0.033	36.008	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	260	ASP	-1	-0.717	-0.824	38.458	-0.083	-0.083	0.000	0.000	0.000	0.000
194	A	261	GLN	0	0.063	0.024	38.262	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	262	THR	0	-0.047	-0.011	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	263	SER	0	-0.001	-0.025	37.605	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	264	SER	0	-0.050	-0.026	34.501	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	265	GLU	-1	-0.739	-0.859	34.770	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	266	ILE	0	0.007	0.012	36.812	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	267	VAL	0	0.025	0.010	31.507	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	268	ARG	1	0.892	0.923	32.218	0.101	0.101	0.000	0.000	0.000	0.000
202	A	269	THR	0	-0.033	-0.018	33.179	0.000	0.000	0.000	0.000	0.000	0.000
203	A	270	MET	0	-0.014	-0.008	33.359	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	271	LEU	0	-0.036	0.005	27.785	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	272	ARG	1	0.834	0.907	30.174	0.103	0.103	0.000	0.000	0.000	0.000
206	A	273	MET	0	-0.058	-0.014	32.268	0.004	0.004	0.000	0.000	0.000	0.000
207	A	274	SER	0	-0.017	-0.038	28.753	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	275	GLU	-1	-0.864	-0.893	27.398	-0.161	-0.161	0.000	0.000	0.000	0.000
209	A	276	ILE	0	0.007	0.008	27.142	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	277	THR	0	-0.030	-0.006	29.084	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	278	THR	0	-0.045	-0.024	25.632	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	279	SER	0	0.053	0.026	20.455	0.015	0.015	0.000	0.000	0.000	0.000
213	A	280	SER	0	0.007	-0.034	18.168	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	281	SER	0	0.007	0.004	16.282	0.033	0.033	0.000	0.000	0.000	0.000
215	A	282	ALA	0	0.010	0.025	18.784	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	283	PRO	0	-0.027	-0.035	21.777	0.005	0.005	0.000	0.000	0.000	0.000
217	A	284	PHE	0	-0.034	-0.017	23.292	0.011	0.011	0.000	0.000	0.000	0.000
218	A	285	THR	0	0.043	0.032	26.538	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	286	GLN	0	-0.012	-0.019	28.952	0.006	0.006	0.000	0.000	0.000	0.000
220	A	287	PRO	0	-0.035	-0.030	31.451	0.004	0.004	0.000	0.000	0.000	0.000
221	A	288	LEU	0	0.024	0.029	33.573	0.006	0.006	0.000	0.000	0.000	0.000
222	A	289	SER	0	-0.014	-0.058	37.099	0.003	0.003	0.000	0.000	0.000	0.000
223	A	290	SER	0	0.009	-0.012	40.748	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	ASN	0	0.004	-0.008	42.534	0.005	0.005	0.000	0.000	0.000	0.000
225	A	292	GLU	-1	-0.824	-0.876	39.083	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	293	ILE	0	0.071	0.045	37.692	0.002	0.002	0.000	0.000	0.000	0.000
227	A	294	PHE	0	-0.036	-0.025	40.412	0.004	0.004	0.000	0.000	0.000	0.000
228	A	295	ARG	1	0.897	0.944	43.560	0.082	0.082	0.000	0.000	0.000	0.000
229	A	296	SER	0	-0.006	-0.005	38.875	0.001	0.001	0.000	0.000	0.000	0.000
230	A	297	LEU	0	0.026	0.026	39.617	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	298	PRO	0	-0.035	0.007	39.558	0.004	0.004	0.000	0.000	0.000	0.000
232	A	299	VAL	0	0.045	-0.004	41.712	0.001	0.001	0.000	0.000	0.000	0.000
233	A	300	GLY	0	0.004	0.017	44.285	0.003	0.003	0.000	0.000	0.000	0.000
234	A	301	TYR	0	-0.016	-0.021	40.233	0.003	0.003	0.000	0.000	0.000	0.000
235	A	302	ASN	0	-0.042	-0.009	45.210	0.000	0.000	0.000	0.000	0.000	0.000
236	A	303	ILE	0	-0.009	-0.002	44.952	0.002	0.002	0.000	0.000	0.000	0.000
237	A	304	SER	0	0.044	0.015	47.862	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	305	LYS	1	0.796	0.888	45.558	0.086	0.086	0.000	0.000	0.000	0.000
239	A	306	GLN	0	0.017	0.005	47.926	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	307	VAL	0	0.041	0.026	46.665	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	308	LEU	0	0.015	0.016	41.562	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	309	ASP	-1	-0.781	-0.895	43.743	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	310	GLN	0	-0.030	0.000	44.839	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	311	TYR	0	-0.025	-0.036	41.707	0.000	0.000	0.000	0.000	0.000	0.000
245	A	312	LEU	0	-0.041	-0.021	38.792	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	313	THR	0	-0.049	-0.033	40.151	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	314	LEU	0	0.020	0.013	41.304	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	315	LEU	0	-0.040	-0.033	35.522	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	316	ALA	0	-0.074	-0.031	36.595	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	317	ASP	-1	-0.935	-0.952	37.871	-0.121	-0.121	0.000	0.000	0.000	0.000
251	A	318	ASP	-1	-0.829	-0.914	35.985	-0.127	-0.127	0.000	0.000	0.000	0.000
252	A	319	PRO	0	-0.050	-0.042	36.190	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	320	LEU	0	-0.083	-0.032	30.830	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	321	GLU	-1	-0.796	-0.879	31.264	-0.217	-0.217	0.000	0.000	0.000	0.000
255	A	322	PHE	0	0.020	-0.002	28.298	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.015	0.003	30.853	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	324	GLY	0	0.055	0.038	33.539	0.002	0.002	0.000	0.000	0.000	0.000
258	A	325	LYS	1	0.824	0.896	35.060	0.115	0.115	0.000	0.000	0.000	0.000
259	A	326	SER	0	-0.014	-0.024	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	327	GLY	0	-0.007	-0.025	37.301	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	328	ASP	-1	-0.842	-0.885	40.794	-0.109	-0.109	0.000	0.000	0.000	0.000
262	A	329	SER	0	-0.012	-0.006	42.752	0.003	0.003	0.000	0.000	0.000	0.000
263	A	330	GLY	0	0.029	0.007	45.217	0.003	0.003	0.000	0.000	0.000	0.000
264	A	331	GLY	0	-0.070	-0.027	45.288	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	332	GLY	0	0.088	0.046	43.607	0.001	0.001	0.000	0.000	0.000	0.000
266	A	333	MET	0	-0.068	-0.016	38.490	0.004	0.004	0.000	0.000	0.000	0.000
267	A	334	TYR	0	0.075	0.038	36.740	0.001	0.001	0.000	0.000	0.000	0.000
268	A	335	VAL	0	-0.015	0.005	31.296	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	336	ILE	0	0.065	0.028	28.262	0.005	0.005	0.000	0.000	0.000	0.000
270	A	337	ASN	0	-0.028	-0.035	28.147	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	338	LEU	0	0.016	0.004	23.650	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	339	HIS	0	0.007	-0.006	19.585	0.028	0.028	0.000	0.000	0.000	0.000
273	A	340	LYS	1	0.771	0.874	23.011	0.208	0.208	0.000	0.000	0.000	0.000
274	A	341	ALA	0	0.044	0.028	25.621	0.004	0.004	0.000	0.000	0.000	0.000
275	A	342	LEU	0	-0.008	-0.011	19.115	0.000	0.000	0.000	0.000	0.000	0.000
276	A	343	ALA	0	0.002	0.004	21.444	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	344	SER	0	-0.039	-0.001	22.681	0.017	0.017	0.000	0.000	0.000	0.000
278	A	345	LEU	0	0.020	0.010	22.239	0.014	0.014	0.000	0.000	0.000	0.000
279	A	346	ALA	0	0.032	0.020	19.347	0.011	0.011	0.000	0.000	0.000	0.000
280	A	347	THR	0	-0.038	-0.039	20.867	0.026	0.026	0.000	0.000	0.000	0.000
281	A	348	ALA	0	0.018	0.025	23.746	0.023	0.023	0.000	0.000	0.000	0.000
282	A	349	THR	0	-0.031	-0.012	20.091	0.010	0.010	0.000	0.000	0.000	0.000
283	A	350	LEU	0	-0.027	-0.020	18.697	0.024	0.024	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.899	-0.952	22.134	-0.087	-0.087	0.000	0.000	0.000	0.000
285	A	352	SER	0	0.029	0.005	23.948	0.023	0.023	0.000	0.000	0.000	0.000
286	A	353	VAL	0	0.041	0.017	19.835	0.020	0.020	0.000	0.000	0.000	0.000
287	A	354	VAL	0	-0.034	-0.011	23.181	0.025	0.025	0.000	0.000	0.000	0.000
288	A	355	GLN	0	-0.069	-0.046	25.650	0.030	0.030	0.000	0.000	0.000	0.000
289	A	356	GLU	-1	-0.970	-0.980	23.257	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	357	ARG	1	0.844	0.913	20.343	0.014	0.014	0.000	0.000	0.000	0.000
291	A	358	PHE	0	-0.076	-0.045	23.189	0.013	0.013	0.000	0.000	0.000	0.000
292	A	359	GLY	0	0.083	0.049	28.448	0.004	0.004	0.000	0.000	0.000	0.000
293	A	360	SER	0	0.042	-0.013	31.316	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	361	ARG	1	0.788	0.886	33.331	0.021	0.021	0.000	0.000	0.000	0.000
295	A	362	CYS	0	0.029	0.014	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	363	ALA	0	0.036	0.030	29.385	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	364	ARG	1	0.927	0.958	30.369	0.046	0.046	0.000	0.000	0.000	0.000
298	A	365	ILE	0	0.037	0.009	31.380	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	366	PHE	0	0.020	0.006	23.947	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	367	ARG	1	0.995	1.000	29.574	0.096	0.096	0.000	0.000	0.000	0.000
301	A	368	LEU	0	-0.008	-0.013	31.057	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	369	VAL	0	-0.045	-0.012	28.651	0.002	0.002	0.000	0.000	0.000	0.000
303	A	370	LEU	0	0.006	0.012	25.611	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	371	GLN	0	-0.040	-0.007	29.619	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.839	0.943	33.140	0.099	0.099	0.000	0.000	0.000	0.000
306	A	373	LYS	1	0.904	0.931	30.054	0.170	0.170	0.000	0.000	0.000	0.000
307	A	374	HIS	0	0.052	0.036	31.776	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	375	ILE	0	0.005	0.000	28.113	0.006	0.006	0.000	0.000	0.000	0.000
309	A	376	GLU	-1	-0.826	-0.902	32.047	-0.083	-0.083	0.000	0.000	0.000	0.000
310	A	377	GLN	0	0.055	0.004	32.573	0.007	0.007	0.000	0.000	0.000	0.000
311	A	378	LYS	1	0.850	0.922	35.738	0.083	0.083	0.000	0.000	0.000	0.000
312	A	379	GLN	0	-0.029	-0.013	37.847	0.000	0.000	0.000	0.000	0.000	0.000
313	A	380	VAL	0	-0.053	-0.022	33.140	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	381	GLU	-1	-0.846	-0.959	36.431	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	382	ASP	-1	-0.926	-0.955	38.892	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	383	PHE	0	-0.022	-0.005	38.898	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	384	ALA	0	-0.002	0.003	37.348	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	385	MET	0	-0.027	-0.013	38.788	0.002	0.002	0.000	0.000	0.000	0.000
319	A	386	ILE	0	-0.038	-0.012	37.047	0.003	0.003	0.000	0.000	0.000	0.000
320	A	387	PRO	0	0.017	0.000	40.221	0.000	0.000	0.000	0.000	0.000	0.000
321	A	388	ALA	0	0.119	0.064	39.449	0.000	0.000	0.000	0.000	0.000	0.000
322	A	389	LYS	1	0.885	0.945	38.373	0.008	0.008	0.000	0.000	0.000	0.000
323	A	390	GLU	-1	-0.780	-0.897	36.223	-0.030	-0.030	0.000	0.000	0.000	0.000
324	A	391	ALA	0	0.041	0.028	34.898	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	392	LYS	1	0.836	0.913	33.333	0.018	0.018	0.000	0.000	0.000	0.000
326	A	393	ASP	-1	-0.833	-0.912	31.750	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	394	MET	0	0.003	0.012	30.610	0.004	0.004	0.000	0.000	0.000	0.000
328	A	395	LEU	0	0.033	0.016	28.229	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	396	TYR	0	0.032	0.013	27.356	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	397	LYS	1	0.828	0.935	25.707	0.025	0.025	0.000	0.000	0.000	0.000
331	A	398	MET	0	0.012	0.015	24.055	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	399	LEU	0	0.002	0.013	23.008	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	400	SER	0	-0.044	-0.032	21.422	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.781	-0.862	19.351	0.033	0.033	0.000	0.000	0.000	0.000
335	A	402	ASN	0	-0.086	-0.045	16.708	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	403	PHE	0	0.012	0.014	18.955	-0.046	-0.046	0.000	0.000	0.000	0.000
337	A	404	MET	0	0.005	-0.011	21.674	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	426	VAL	0	0.045	0.032	23.575	0.008	0.008	0.000	0.000	0.000	0.000
339	A	427	ASN	0	-0.055	-0.033	19.290	-0.052	-0.052	0.000	0.000	0.000	0.000
340	A	428	ILE	0	0.085	0.032	19.924	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	429	LEU	0	0.041	0.029	15.094	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	430	SER	0	-0.006	-0.002	15.171	-0.085	-0.085	0.000	0.000	0.000	0.000
343	A	431	ALA	0	0.046	0.023	15.285	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	432	ALA	0	0.039	0.018	16.066	0.013	0.013	0.000	0.000	0.000	0.000
345	A	433	ARG	1	0.966	0.978	11.588	1.109	1.109	0.000	0.000	0.000	0.000
346	A	434	MET	0	-0.018	-0.010	10.168	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	435	LEU	0	0.003	0.003	13.217	0.089	0.089	0.000	0.000	0.000	0.000
348	A	436	LEU	0	0.040	0.040	9.078	0.085	0.085	0.000	0.000	0.000	0.000
349	A	437	HIS	0	0.050	0.024	7.051	0.250	0.250	0.000	0.000	0.000	0.000
350	A	438	ARG	1	0.801	0.879	9.553	0.360	0.360	0.000	0.000	0.000	0.000
351	A	439	CYS	0	-0.015	0.018	12.436	0.123	0.123	0.000	0.000	0.000	0.000
352	A	440	TYR	0	0.038	-0.001	6.609	-0.041	-0.041	0.000	0.000	0.000	0.000
353	A	441	LYS	1	0.874	0.925	9.895	-0.307	-0.307	0.000	0.000	0.000	0.000
354	A	442	SER	0	-0.039	-0.024	11.544	0.071	0.071	0.000	0.000	0.000	0.000
355	A	443	ILE	0	0.061	0.026	12.166	0.035	0.035	0.000	0.000	0.000	0.000
356	A	444	ALA	0	-0.004	0.016	11.367	0.041	0.041	0.000	0.000	0.000	0.000
357	A	445	ASN	0	-0.054	-0.037	13.364	0.005	0.005	0.000	0.000	0.000	0.000
358	A	446	LEU	0	-0.049	-0.002	16.358	-0.039	-0.039	0.000	0.000	0.000	0.000
359	A	447	ILE	0	0.109	0.048	13.024	0.011	0.011	0.000	0.000	0.000	0.000
360	A	448	GLU	-1	-0.816	-0.901	14.658	0.744	0.744	0.000	0.000	0.000	0.000
361	A	449	ARG	1	0.867	0.942	18.191	-0.218	-0.218	0.000	0.000	0.000	0.000
362	A	450	ARG	1	0.765	0.829	17.416	-0.235	-0.235	0.000	0.000	0.000	0.000
363	A	451	GLN	0	0.011	0.012	16.818	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	452	PHE	0	-0.033	-0.012	21.765	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	453	GLU	-1	-0.840	-0.917	24.069	0.147	0.147	0.000	0.000	0.000	0.000
366	A	454	THR	0	-0.011	-0.032	24.124	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	455	LYS	1	0.936	0.977	24.204	-0.339	-0.339	0.000	0.000	0.000	0.000
368	A	456	GLU	-1	-0.946	-0.973	26.946	0.228	0.228	0.000	0.000	0.000	0.000
369	A	457	ASN	0	-0.017	-0.011	29.643	-0.025	-0.025	0.000	0.000	0.000	0.000
370	A	458	LYS	1	0.908	0.956	28.492	-0.216	-0.216	0.000	0.000	0.000	0.000
371	A	459	ARG	1	0.933	0.947	31.002	-0.155	-0.155	0.000	0.000	0.000	0.000
372	A	460	LEU	0	-0.011	0.009	34.383	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	461	LEU	0	0.029	0.009	29.147	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	462	GLU	-1	-0.788	-0.870	32.641	0.160	0.160	0.000	0.000	0.000	0.000
375	A	463	LYS	1	0.770	0.873	34.707	-0.100	-0.100	0.000	0.000	0.000	0.000
376	A	464	SER	0	-0.019	-0.028	35.400	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	465	GLN	0	0.033	0.016	30.459	0.000	0.000	0.000	0.000	0.000	0.000
378	A	466	ARG	1	0.823	0.890	35.805	-0.135	-0.135	0.000	0.000	0.000	0.000
379	A	467	VAL	0	0.009	0.019	39.165	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	468	GLU	-1	-0.864	-0.924	35.846	0.093	0.093	0.000	0.000	0.000	0.000
381	A	469	ALA	0	-0.028	-0.016	38.540	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	470	ILE	0	-0.041	-0.019	40.280	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	471	ILE	0	-0.008	-0.004	42.924	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	472	ALA	0	0.009	0.016	41.997	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	473	SER	0	-0.080	-0.029	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	474	MET	0	-0.047	-0.019	47.074	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	483	GLN	0	0.036	-0.002	52.264	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	484	LEU	0	0.015	0.005	47.504	0.002	0.002	0.000	0.000	0.000	0.000
389	A	485	GLN	0	-0.090	-0.054	48.822	0.001	0.001	0.000	0.000	0.000	0.000
390	A	486	GLU	-1	-0.863	-0.933	49.196	0.058	0.058	0.000	0.000	0.000	0.000
391	A	487	ILE	0	-0.020	-0.019	45.435	0.003	0.003	0.000	0.000	0.000	0.000
392	A	488	GLU	-1	-0.824	-0.896	42.796	0.075	0.075	0.000	0.000	0.000	0.000
393	A	489	GLU	-1	-0.900	-0.942	45.067	0.057	0.057	0.000	0.000	0.000	0.000
394	A	490	MET	0	-0.029	0.005	45.152	0.002	0.002	0.000	0.000	0.000	0.000
395	A	491	ILE	0	-0.086	-0.023	39.763	0.006	0.006	0.000	0.000	0.000	0.000
396	A	492	THR	0	0.033	-0.016	43.412	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	493	ALA	0	0.034	0.006	43.418	0.002	0.002	0.000	0.000	0.000	0.000
398	A	494	PRO	0	0.005	-0.014	42.574	0.001	0.001	0.000	0.000	0.000	0.000
399	A	495	GLU	-1	-0.774	-0.834	39.618	0.100	0.100	0.000	0.000	0.000	0.000
400	A	496	ARG	1	0.885	0.923	38.524	-0.065	-0.065	0.000	0.000	0.000	0.000
401	A	497	GLN	0	0.057	0.034	38.251	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	498	GLN	0	-0.044	-0.014	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	499	LEU	0	0.005	0.001	34.190	0.007	0.007	0.000	0.000	0.000	0.000
404	A	500	GLU	-1	-0.852	-0.915	33.551	0.067	0.067	0.000	0.000	0.000	0.000
405	A	501	THR	0	-0.071	-0.043	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	502	LEU	0	0.043	0.035	28.533	0.002	0.002	0.000	0.000	0.000	0.000
407	A	503	LYS	1	0.920	0.958	29.186	-0.069	-0.069	0.000	0.000	0.000	0.000
408	A	504	ARG	1	0.794	0.868	29.475	-0.077	-0.077	0.000	0.000	0.000	0.000
409	A	505	ASN	0	-0.044	-0.029	27.799	-0.019	-0.019	0.000	0.000	0.000	0.000
410	A	506	VAL	0	0.021	0.007	23.993	0.000	0.000	0.000	0.000	0.000	0.000
411	A	507	ASN	0	0.011	0.006	24.437	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	508	LYS	1	0.873	0.943	25.638	-0.097	-0.097	0.000	0.000	0.000	0.000
413	A	509	LEU	0	-0.032	0.006	21.169	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	510	ASP	-1	-0.732	-0.874	20.715	0.116	0.116	0.000	0.000	0.000	0.000
415	A	511	ALA	0	-0.016	-0.004	20.831	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	512	SER	0	-0.046	-0.042	20.724	-0.025	-0.025	0.000	0.000	0.000	0.000
417	A	513	GLU	-1	-0.816	-0.906	15.671	0.157	0.157	0.000	0.000	0.000	0.000
418	A	514	ILE	0	0.014	0.017	16.706	-0.043	-0.043	0.000	0.000	0.000	0.000
419	A	515	GLN	0	0.022	0.022	18.407	-0.048	-0.048	0.000	0.000	0.000	0.000
420	A	516	VAL	0	0.046	0.011	14.314	-0.041	-0.041	0.000	0.000	0.000	0.000
421	A	517	ASP	-1	-0.771	-0.867	13.052	-0.383	-0.383	0.000	0.000	0.000	0.000
422	A	518	GLU	-1	-0.855	-0.901	15.072	-0.211	-0.211	0.000	0.000	0.000	0.000
423	A	519	THR	0	-0.044	-0.023	16.723	-0.038	-0.038	0.000	0.000	0.000	0.000
424	A	520	ILE	0	-0.060	-0.034	10.544	-0.078	-0.078	0.000	0.000	0.000	0.000
425	A	521	PHE	0	0.036	0.019	13.282	-0.110	-0.110	0.000	0.000	0.000	0.000
426	A	522	LEU	0	0.004	0.017	14.810	-0.049	-0.049	0.000	0.000	0.000	0.000
427	A	523	LEU	0	-0.018	-0.008	13.823	-0.032	-0.032	0.000	0.000	0.000	0.000
428	A	524	GLU	-1	-0.728	-0.850	9.170	-1.090	-1.090	0.000	0.000	0.000	0.000
429	A	525	SER	0	0.027	0.009	12.512	-0.048	-0.048	0.000	0.000	0.000	0.000
430	A	526	TYR	0	0.002	-0.002	15.745	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	527	ILE	0	-0.049	-0.012	10.782	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	528	GLU	-1	-0.905	-0.963	12.085	-0.868	-0.868	0.000	0.000	0.000	0.000
433	A	529	CYS	0	-0.017	0.011	13.669	0.067	0.067	0.000	0.000	0.000	0.000
434	A	530	THR	0	-0.072	-0.060	16.201	0.093	0.093	0.000	0.000	0.000	0.000
435	A	531	MET	0	-0.094	-0.034	11.089	0.007	0.007	0.000	0.000	0.000	0.000
436	A	532	LYS	1	0.887	0.959	16.373	0.495	0.495	0.000	0.000	0.000	0.000

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