FMO DATABASE

FMODB ID: 52MVZ

Calculation Name: 2E0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0W

Chain ID: A

ChEMBL ID:

UniProt ID: P18956

Base Structure: X-ray

Registration Date: 2023-09-20

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	498
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9639621.246617
FMO2-HF: Nuclear repulsion	9452190.192236
FMO2-HF: Total energy	-187431.054381
FMO2-MP2: Total energy	-187978.690218

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

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.
0.246	1.79	-0.014	-0.455	-1.076	0.002

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.018

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	31	PRO	0	-0.051	-0.010	3.838	-0.616	0.507	-0.011	-0.409	-0.704	0.002
4	A	32	VAL	0	0.016	0.006	5.877	0.485	0.485	0.000	0.000	0.000	0.000
5	A	33	SER	0	0.025	0.012	7.954	0.021	0.021	0.000	0.000	0.000	0.000
6	A	34	TYR	0	0.040	-0.009	10.623	0.004	0.004	0.000	0.000	0.000	0.000
7	A	35	GLY	0	0.023	0.010	14.287	0.056	0.056	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.099	-0.044	16.742	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	37	GLU	-1	-0.945	-0.979	19.398	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	38	GLU	-1	-0.949	-0.988	21.710	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.831	-0.895	18.297	-0.249	-0.249	0.000	0.000	0.000	0.000
12	A	40	VAL	0	-0.047	-0.030	21.539	0.014	0.014	0.000	0.000	0.000	0.000
13	A	41	PHE	0	-0.007	-0.004	21.628	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	HIS	0	-0.001	0.011	21.086	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	43	PRO	0	-0.048	-0.024	18.667	0.013	0.013	0.000	0.000	0.000	0.000
16	A	44	VAL	0	-0.009	-0.003	21.708	0.000	0.000	0.000	0.000	0.000	0.000
17	A	45	ARG	1	0.940	0.968	19.094	0.220	0.220	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.044	-0.016	22.985	0.016	0.016	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.862	0.904	22.730	0.164	0.164	0.000	0.000	0.000	0.000
20	A	48	GLN	0	-0.060	-0.017	23.873	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	49	GLY	0	0.061	0.033	24.857	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	50	MET	0	-0.060	-0.019	22.728	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	51	VAL	0	0.000	0.005	25.456	0.003	0.003	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.016	0.019	24.477	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	53	SER	0	0.008	-0.025	26.436	0.007	0.007	0.000	0.000	0.000	0.000
26	A	54	VAL	0	0.053	0.019	29.271	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	55	ASP	-1	-0.765	-0.867	31.595	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	56	ALA	0	-0.006	0.004	33.864	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	57	THR	0	0.016	0.003	34.869	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	58	ALA	0	0.008	0.009	33.922	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	59	THR	0	-0.001	-0.018	29.958	0.000	0.000	0.000	0.000	0.000	0.000
32	A	60	GLN	0	-0.027	-0.002	32.205	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	61	VAL	0	0.009	0.006	34.665	0.000	0.000	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.013	-0.013	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	63	VAL	0	-0.048	-0.032	29.715	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	ASP	-1	-0.898	-0.960	31.901	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	65	ILE	0	-0.011	0.007	33.471	0.001	0.001	0.000	0.000	0.000	0.000
38	A	66	LEU	0	-0.030	-0.033	27.447	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	67	LYS	1	0.846	0.941	31.882	0.076	0.076	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.987	-0.988	34.015	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	69	GLY	0	-0.087	-0.034	33.626	0.002	0.002	0.000	0.000	0.000	0.000
42	A	70	GLY	0	-0.026	0.004	33.365	0.000	0.000	0.000	0.000	0.000	0.000
43	A	71	ASN	0	-0.024	-0.038	28.804	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.005	-0.035	25.676	0.003	0.003	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.012	-0.004	27.717	0.003	0.003	0.000	0.000	0.000	0.000
46	A	74	ASP	-1	-0.675	-0.782	29.927	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	75	ALA	0	0.040	0.008	30.055	0.003	0.003	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.017	-0.005	28.670	0.003	0.003	0.000	0.000	0.000	0.000
49	A	77	VAL	0	0.032	0.029	30.668	0.004	0.004	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.036	0.025	34.135	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	VAL	0	-0.016	0.007	30.809	0.002	0.002	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.014	0.014	33.793	0.002	0.002	0.000	0.000	0.000	0.000
53	A	81	TYR	0	0.028	-0.009	34.798	0.004	0.004	0.000	0.000	0.000	0.000
54	A	82	ALA	0	0.000	-0.008	36.650	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	LEU	0	0.020	0.013	32.541	0.002	0.002	0.000	0.000	0.000	0.000
56	A	84	ALA	0	-0.072	-0.026	37.192	0.003	0.003	0.000	0.000	0.000	0.000
57	A	85	VAL	0	-0.056	-0.020	39.981	0.002	0.002	0.000	0.000	0.000	0.000
58	A	86	THR	0	-0.065	-0.056	38.186	0.002	0.002	0.000	0.000	0.000	0.000
59	A	87	HIS	0	0.066	0.031	35.127	0.000	0.000	0.000	0.000	0.000	0.000
60	A	88	PRO	0	0.048	0.033	38.872	0.002	0.002	0.000	0.000	0.000	0.000
61	A	89	GLN	0	-0.045	-0.033	38.335	0.002	0.002	0.000	0.000	0.000	0.000
62	A	90	ALA	0	-0.009	-0.020	35.545	0.003	0.003	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.025	0.036	36.471	0.001	0.001	0.000	0.000	0.000	0.000
64	A	92	ASN	0	-0.069	-0.014	36.707	0.002	0.002	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.068	0.012	39.108	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	94	GLY	0	0.043	0.026	41.692	0.001	0.001	0.000	0.000	0.000	0.000
67	A	95	GLY	0	0.015	0.022	39.458	0.003	0.003	0.000	0.000	0.000	0.000
68	A	96	GLY	0	0.080	0.035	36.962	0.000	0.000	0.000	0.000	0.000	0.000
69	A	97	GLY	0	-0.035	-0.027	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	98	PHE	0	-0.061	-0.031	28.326	0.002	0.002	0.000	0.000	0.000	0.000
71	A	99	MET	0	0.068	0.034	27.533	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.051	-0.018	20.678	0.005	0.005	0.000	0.000	0.000	0.000
73	A	101	ILE	0	0.029	0.021	24.204	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	102	ARG	1	0.923	0.981	16.302	0.110	0.110	0.000	0.000	0.000	0.000
75	A	103	SER	0	0.006	0.005	21.657	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	104	LYS	1	1.010	0.999	20.805	0.086	0.086	0.000	0.000	0.000	0.000
77	A	105	ASN	0	-0.053	-0.041	19.797	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.022	0.010	19.071	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	ASN	0	-0.035	-0.007	19.833	0.014	0.014	0.000	0.000	0.000	0.000
80	A	108	THR	0	0.000	-0.003	19.883	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	109	THR	0	-0.034	-0.044	22.312	0.012	0.012	0.000	0.000	0.000	0.000
82	A	110	ALA	0	0.031	0.004	25.192	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	111	ILE	0	0.008	0.013	27.010	0.004	0.004	0.000	0.000	0.000	0.000
84	A	112	ASP	-1	-0.782	-0.864	30.466	0.008	0.008	0.000	0.000	0.000	0.000
85	A	113	PHE	0	0.041	0.013	31.368	0.000	0.000	0.000	0.000	0.000	0.000
86	A	114	ARG	1	0.832	0.938	34.308	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.810	-0.907	36.042	0.002	0.002	0.000	0.000	0.000	0.000
88	A	116	MET	0	-0.067	-0.039	39.617	0.003	0.003	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.001	0.001	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.028	0.023	44.567	0.000	0.000	0.000	0.000	0.000	0.000
91	A	119	ALA	0	-0.033	-0.012	48.163	0.002	0.002	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.927	0.977	50.286	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	141	SER	0	-0.024	-0.024	55.414	0.000	0.000	0.000	0.000	0.000	0.000
94	A	142	HIS	0	0.000	0.021	53.178	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	143	LEU	0	0.003	-0.006	50.139	0.000	0.000	0.000	0.000	0.000	0.000
96	A	144	ALA	0	-0.035	-0.023	47.584	0.001	0.001	0.000	0.000	0.000	0.000
97	A	145	SER	0	0.034	0.029	45.457	0.000	0.000	0.000	0.000	0.000	0.000
98	A	146	GLY	0	-0.007	0.004	43.429	0.000	0.000	0.000	0.000	0.000	0.000
99	A	147	THR	0	0.013	-0.006	43.935	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	148	PRO	0	0.033	0.025	41.655	0.001	0.001	0.000	0.000	0.000	0.000
101	A	149	GLY	0	0.011	0.011	38.591	0.000	0.000	0.000	0.000	0.000	0.000
102	A	150	THR	0	-0.027	-0.046	36.309	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	151	VAL	0	0.041	0.037	37.449	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	152	ALA	0	0.016	0.004	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	153	GLY	0	-0.027	-0.031	35.738	0.000	0.000	0.000	0.000	0.000	0.000
106	A	154	PHE	0	-0.026	-0.018	33.360	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	155	SER	0	0.058	0.032	35.752	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	156	LEU	0	0.009	0.033	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	157	ALA	0	0.019	-0.014	31.562	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.008	0.002	32.924	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.950	-0.969	35.257	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	160	LYS	1	0.775	0.896	32.575	0.019	0.019	0.000	0.000	0.000	0.000
113	A	161	TYR	0	-0.134	-0.144	29.558	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	162	GLY	0	0.013	0.035	31.175	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	163	THR	0	-0.136	-0.114	32.821	0.000	0.000	0.000	0.000	0.000	0.000
116	A	164	MET	0	-0.067	-0.019	35.376	0.002	0.002	0.000	0.000	0.000	0.000
117	A	165	PRO	0	0.007	0.007	37.902	0.002	0.002	0.000	0.000	0.000	0.000
118	A	166	LEU	0	0.079	0.013	39.772	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	167	ASN	0	0.005	-0.010	41.204	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	168	LYS	1	0.919	0.957	40.528	0.037	0.037	0.000	0.000	0.000	0.000
121	A	169	VAL	0	0.057	0.035	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	170	VAL	0	0.010	0.015	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	171	GLN	0	-0.006	0.005	41.596	0.001	0.001	0.000	0.000	0.000	0.000
124	A	172	PRO	0	0.033	0.003	38.970	0.001	0.001	0.000	0.000	0.000	0.000
125	A	173	ALA	0	0.055	0.038	40.352	0.000	0.000	0.000	0.000	0.000	0.000
126	A	174	PHE	0	-0.020	-0.008	42.094	0.002	0.002	0.000	0.000	0.000	0.000
127	A	175	LYS	1	0.883	0.931	44.923	0.034	0.034	0.000	0.000	0.000	0.000
128	A	176	LEU	0	0.025	0.023	40.591	0.001	0.001	0.000	0.000	0.000	0.000
129	A	177	ALA	0	-0.003	0.015	45.075	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	ARG	1	0.783	0.869	47.339	0.027	0.027	0.000	0.000	0.000	0.000
131	A	179	ASP	-1	-0.840	-0.906	48.710	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	180	GLY	0	0.005	0.015	48.237	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	PHE	0	-0.039	-0.015	42.972	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	182	ILE	0	-0.050	-0.021	45.481	0.002	0.002	0.000	0.000	0.000	0.000
135	A	183	VAL	0	-0.022	-0.009	44.221	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	184	ASN	0	0.034	0.020	38.750	0.002	0.002	0.000	0.000	0.000	0.000
137	A	185	ASP	-1	-0.783	-0.890	40.093	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	186	ALA	0	0.050	0.040	37.522	0.003	0.003	0.000	0.000	0.000	0.000
139	A	187	LEU	0	-0.012	-0.015	39.551	0.003	0.003	0.000	0.000	0.000	0.000
140	A	188	ALA	0	0.011	-0.001	42.014	0.002	0.002	0.000	0.000	0.000	0.000
141	A	189	ASP	-1	-0.924	-0.958	41.729	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.846	-0.920	39.287	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	191	LEU	0	-0.032	-0.023	42.761	0.002	0.002	0.000	0.000	0.000	0.000
144	A	192	LYS	1	0.923	0.962	46.141	0.011	0.011	0.000	0.000	0.000	0.000
145	A	193	THR	0	-0.032	0.003	43.157	0.002	0.002	0.000	0.000	0.000	0.000
146	A	194	TYR	0	-0.012	-0.012	39.730	0.002	0.002	0.000	0.000	0.000	0.000
147	A	195	GLY	0	-0.011	0.003	45.378	0.001	0.001	0.000	0.000	0.000	0.000
148	A	196	SER	0	-0.019	-0.044	47.815	0.000	0.000	0.000	0.000	0.000	0.000
149	A	197	GLU	-1	-0.926	-0.961	49.457	0.000	0.000	0.000	0.000	0.000	0.000
150	A	198	VAL	0	-0.065	-0.033	47.329	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	LEU	0	-0.004	0.007	47.485	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.035	-0.008	51.123	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.041	-0.023	54.495	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	HIS	0	-0.023	0.000	52.461	0.001	0.001	0.000	0.000	0.000	0.000
155	A	203	GLU	-1	-0.899	-0.960	55.472	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.031	-0.030	53.789	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	SER	0	0.007	-0.014	51.284	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.939	0.980	52.565	0.005	0.005	0.000	0.000	0.000	0.000
159	A	207	ALA	0	-0.036	-0.015	54.566	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	208	ILE	0	-0.062	-0.007	49.744	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	209	PHE	0	0.045	-0.005	46.113	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	TRP	0	-0.029	-0.008	49.681	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.969	0.980	53.846	0.015	0.015	0.000	0.000	0.000	0.000
164	A	212	GLU	-1	-1.000	-1.006	56.365	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	213	GLY	0	-0.051	-0.023	58.890	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	GLU	-1	-0.941	-0.960	54.567	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	215	PRO	0	-0.007	0.006	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	216	LEU	0	0.001	0.000	49.017	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	217	LYS	1	0.897	0.941	48.767	0.013	0.013	0.000	0.000	0.000	0.000
170	A	218	LYS	1	0.864	0.907	42.747	0.029	0.029	0.000	0.000	0.000	0.000
171	A	219	GLY	0	-0.053	-0.023	47.110	0.001	0.001	0.000	0.000	0.000	0.000
172	A	220	ASP	-1	-0.856	-0.916	48.936	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	221	THR	0	-0.050	-0.025	48.695	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	222	LEU	0	0.009	0.013	45.671	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	VAL	0	-0.009	-0.001	48.209	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	GLN	0	-0.047	-0.034	44.911	0.002	0.002	0.000	0.000	0.000	0.000
177	A	225	ALA	0	0.051	0.012	49.959	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	ASN	0	-0.007	-0.024	52.566	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	227	LEU	0	0.039	0.035	44.479	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	ALA	0	0.004	0.001	48.369	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.961	0.985	49.585	0.015	0.015	0.000	0.000	0.000	0.000
182	A	230	SER	0	-0.006	-0.029	48.177	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	LEU	0	-0.037	-0.027	43.511	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	GLU	-1	-0.961	-0.985	46.773	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	233	MET	0	-0.009	0.007	49.382	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	ILE	0	-0.034	-0.007	43.710	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	ALA	0	-0.072	-0.031	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.962	-0.984	46.290	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	237	ASN	0	-0.040	-0.028	49.508	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	GLY	0	0.004	0.020	45.293	0.001	0.001	0.000	0.000	0.000	0.000
191	A	239	PRO	0	0.021	-0.016	42.591	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.881	-0.946	44.684	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	241	GLU	-1	-0.828	-0.927	47.963	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	242	PHE	0	-0.015	-0.018	44.757	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	TYR	0	-0.044	-0.048	42.023	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	LYS	1	0.886	0.923	48.212	0.008	0.008	0.000	0.000	0.000	0.000
197	A	245	GLY	0	0.002	0.029	51.248	0.000	0.000	0.000	0.000	0.000	0.000
198	A	246	THR	0	-0.009	-0.004	53.148	0.001	0.001	0.000	0.000	0.000	0.000
199	A	247	ILE	0	0.048	0.039	48.064	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	ALA	0	0.005	0.016	50.781	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	GLU	-1	-0.955	-0.985	51.633	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	250	GLN	0	0.013	-0.006	53.185	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	ILE	0	-0.016	-0.013	47.798	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	ALA	0	-0.014	-0.011	51.895	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	GLN	0	-0.026	-0.022	54.264	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	GLU	-1	-0.870	-0.902	53.466	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	255	MET	0	-0.067	-0.012	49.405	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	GLN	0	-0.051	-0.027	54.362	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	LYS	1	0.792	0.905	57.456	0.004	0.004	0.000	0.000	0.000	0.000
210	A	258	ASN	0	-0.027	-0.017	54.507	0.001	0.001	0.000	0.000	0.000	0.000
211	A	259	GLY	0	0.034	-0.007	55.584	0.000	0.000	0.000	0.000	0.000	0.000
212	A	260	GLY	0	0.044	0.025	52.393	0.000	0.000	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.053	-0.063	50.809	0.001	0.001	0.000	0.000	0.000	0.000
214	A	262	ILE	0	-0.057	0.001	47.515	0.000	0.000	0.000	0.000	0.000	0.000
215	A	263	THR	0	0.015	-0.002	50.827	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.988	0.970	51.559	0.004	0.004	0.000	0.000	0.000	0.000
217	A	265	GLU	-1	-0.904	-0.957	51.944	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	266	ASP	-1	-0.795	-0.891	48.061	0.004	0.004	0.000	0.000	0.000	0.000
219	A	267	LEU	0	-0.054	-0.023	46.685	0.000	0.000	0.000	0.000	0.000	0.000
220	A	268	ALA	0	0.012	0.010	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	269	ALA	0	-0.016	0.010	47.262	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	TYR	0	-0.032	-0.005	38.134	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	LYS	1	0.867	0.921	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.022	0.032	35.429	0.002	0.002	0.000	0.000	0.000	0.000
225	A	273	VAL	0	-0.070	-0.049	34.144	0.001	0.001	0.000	0.000	0.000	0.000
226	A	274	GLU	-1	-0.715	-0.764	30.118	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	275	ARG	1	0.801	0.880	29.133	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	276	THR	0	0.014	-0.005	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	277	PRO	0	0.001	0.011	21.845	0.006	0.006	0.000	0.000	0.000	0.000
230	A	278	ILE	0	-0.025	0.033	20.441	0.006	0.006	0.000	0.000	0.000	0.000
231	A	279	SER	0	-0.031	-0.026	17.533	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	280	GLY	0	0.029	0.009	15.677	0.015	0.015	0.000	0.000	0.000	0.000
233	A	281	ASP	-1	-0.943	-0.969	9.885	0.294	0.294	0.000	0.000	0.000	0.000
234	A	282	TYR	0	-0.016	-0.023	9.055	0.128	0.128	0.000	0.000	0.000	0.000
235	A	283	ARG	1	0.897	0.947	4.045	-1.478	-1.339	0.000	-0.027	-0.112	0.000
236	A	284	GLY	0	-0.011	0.003	4.777	-0.175	-0.039	-0.001	-0.006	-0.129	0.000
237	A	285	TYR	0	-0.035	-0.009	4.265	-0.324	-0.232	-0.001	-0.010	-0.081	0.000
238	A	286	GLN	0	-0.047	-0.019	8.444	0.045	0.045	0.000	0.000	0.000	0.000
239	A	287	VAL	0	-0.005	0.000	12.213	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	288	TYR	0	0.003	-0.005	14.658	0.020	0.020	0.000	0.000	0.000	0.000
241	A	289	SER	0	0.048	0.012	18.248	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	290	MET	0	-0.001	0.029	21.167	0.000	0.000	0.000	0.000	0.000	0.000
243	A	291	PRO	0	0.021	-0.011	24.952	0.009	0.009	0.000	0.000	0.000	0.000
244	A	292	PRO	0	0.006	0.033	26.889	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	293	PRO	0	-0.028	-0.027	30.076	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	294	SER	0	0.038	0.018	26.497	0.002	0.002	0.000	0.000	0.000	0.000
247	A	295	SER	0	-0.049	-0.051	28.526	0.006	0.006	0.000	0.000	0.000	0.000
248	A	296	GLY	0	0.012	-0.026	25.253	0.007	0.007	0.000	0.000	0.000	0.000
249	A	297	GLY	0	0.062	0.024	22.465	0.008	0.008	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.028	-0.031	21.342	0.009	0.009	0.000	0.000	0.000	0.000
251	A	299	HIS	0	0.017	-0.004	21.316	0.006	0.006	0.000	0.000	0.000	0.000
252	A	300	ILE	0	0.041	0.042	17.552	0.013	0.013	0.000	0.000	0.000	0.000
253	A	301	VAL	0	0.004	0.007	16.335	0.020	0.020	0.000	0.000	0.000	0.000
254	A	302	GLN	0	0.018	0.025	16.782	0.023	0.023	0.000	0.000	0.000	0.000
255	A	303	ILE	0	-0.002	0.017	17.159	0.029	0.029	0.000	0.000	0.000	0.000
256	A	304	LEU	0	0.018	0.014	12.080	0.034	0.034	0.000	0.000	0.000	0.000
257	A	305	ASN	0	0.005	-0.022	13.313	0.099	0.099	0.000	0.000	0.000	0.000
258	A	306	ILE	0	-0.057	-0.016	14.467	0.058	0.058	0.000	0.000	0.000	0.000
259	A	307	LEU	0	0.035	-0.004	12.940	0.045	0.045	0.000	0.000	0.000	0.000
260	A	308	GLU	-1	-0.869	-0.932	8.847	0.796	0.796	0.000	0.000	0.000	0.000
261	A	309	ASN	0	-0.106	-0.047	10.392	0.204	0.204	0.000	0.000	0.000	0.000
262	A	310	PHE	0	0.016	0.015	12.101	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	311	ASP	-1	-0.859	-0.925	8.904	1.588	1.588	0.000	0.000	0.000	0.000
264	A	312	MET	0	-0.008	0.005	9.923	-0.119	-0.119	0.000	0.000	0.000	0.000
265	A	313	LYS	1	1.021	1.025	7.792	0.151	0.151	0.000	0.000	0.000	0.000
266	A	314	LYS	1	0.725	0.841	9.876	-1.013	-1.013	0.000	0.000	0.000	0.000
267	A	315	TYR	0	0.034	0.012	12.314	0.009	0.009	0.000	0.000	0.000	0.000
268	A	316	GLY	0	0.045	0.027	13.863	0.009	0.009	0.000	0.000	0.000	0.000
269	A	317	PHE	0	0.054	0.014	14.944	0.029	0.029	0.000	0.000	0.000	0.000
270	A	318	GLY	0	-0.022	-0.003	16.834	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	319	SER	0	-0.006	0.002	17.503	0.008	0.008	0.000	0.000	0.000	0.000
272	A	320	ALA	0	0.059	0.007	20.307	0.009	0.009	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.904	-0.955	18.584	0.208	0.208	0.000	0.000	0.000	0.000
274	A	322	ALA	0	0.036	0.012	15.733	0.014	0.014	0.000	0.000	0.000	0.000
275	A	323	MET	0	-0.053	-0.018	17.526	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	324	GLN	0	0.011	0.009	20.506	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	325	ILE	0	-0.055	-0.007	16.220	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	326	MET	0	0.008	0.005	16.607	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	327	ALA	0	0.028	0.038	18.987	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	328	GLU	-1	-0.745	-0.867	22.261	0.123	0.123	0.000	0.000	0.000	0.000
281	A	329	ALA	0	0.005	-0.004	18.980	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	330	GLU	-1	-0.831	-0.965	20.600	0.091	0.091	0.000	0.000	0.000	0.000
283	A	331	LYS	1	0.820	0.914	22.599	-0.122	-0.122	0.000	0.000	0.000	0.000
284	A	332	TYR	0	0.016	-0.012	23.523	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	333	ALA	0	0.012	0.014	22.336	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	334	TYR	0	-0.079	-0.062	24.365	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	335	ALA	0	0.010	0.005	27.249	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	336	ASP	-1	-0.788	-0.815	26.174	0.118	0.118	0.000	0.000	0.000	0.000
289	A	337	ARG	1	0.865	0.932	26.950	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	338	SER	0	-0.046	-0.016	29.119	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	339	GLU	-1	-0.890	-0.941	32.291	0.062	0.062	0.000	0.000	0.000	0.000
292	A	340	TYR	0	-0.068	-0.036	29.378	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.036	-0.004	33.384	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	349	VAL	0	0.033	0.003	32.208	0.000	0.000	0.000	0.000	0.000	0.000
295	A	350	PRO	0	0.002	0.011	29.967	0.001	0.001	0.000	0.000	0.000	0.000
296	A	351	TRP	0	0.046	0.011	27.840	0.001	0.001	0.000	0.000	0.000	0.000
297	A	352	GLN	0	0.025	-0.009	25.213	0.014	0.014	0.000	0.000	0.000	0.000
298	A	353	ALA	0	0.002	0.012	24.634	0.009	0.009	0.000	0.000	0.000	0.000
299	A	354	LEU	0	-0.007	0.015	24.062	0.013	0.013	0.000	0.000	0.000	0.000
300	A	355	THR	0	0.039	0.016	20.118	0.014	0.014	0.000	0.000	0.000	0.000
301	A	356	ASN	0	-0.075	-0.047	19.298	0.031	0.031	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.931	0.960	11.793	-0.449	-0.449	0.000	0.000	0.000	0.000
303	A	358	ALA	0	-0.015	0.003	17.820	0.024	0.024	0.000	0.000	0.000	0.000
304	A	359	TYR	0	-0.074	-0.110	20.174	0.007	0.007	0.000	0.000	0.000	0.000
305	A	360	ALA	0	0.052	0.025	17.675	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	361	LYS	1	0.915	0.961	16.731	-0.379	-0.379	0.000	0.000	0.000	0.000
307	A	362	SER	0	-0.076	-0.026	18.775	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	363	ILE	0	0.044	0.015	21.241	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	364	ALA	0	-0.041	-0.022	17.519	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	365	ASP	-1	-0.909	-0.962	19.574	0.324	0.324	0.000	0.000	0.000	0.000
311	A	366	GLN	0	-0.077	-0.035	21.584	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	367	ILE	0	-0.033	-0.013	19.529	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	368	ASP	-1	-0.848	-0.914	22.522	0.189	0.189	0.000	0.000	0.000	0.000
314	A	369	ILE	0	-0.016	-0.007	19.229	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	370	ASN	0	-0.036	-0.051	22.667	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	371	LYS	1	0.856	0.932	26.258	-0.118	-0.118	0.000	0.000	0.000	0.000
317	A	372	ALA	0	0.001	0.017	27.112	0.010	0.010	0.000	0.000	0.000	0.000
318	A	373	LYN	0	-0.025	-0.020	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	374	PRO	0	-0.010	0.009	30.075	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	375	SER	0	0.021	-0.015	31.505	0.005	0.005	0.000	0.000	0.000	0.000
321	A	376	SER	0	-0.022	-0.017	32.568	0.000	0.000	0.000	0.000	0.000	0.000
322	A	377	GLU	-1	-0.963	-0.992	33.978	0.085	0.085	0.000	0.000	0.000	0.000
323	A	378	ILE	0	-0.043	0.018	28.880	0.003	0.003	0.000	0.000	0.000	0.000
324	A	379	ARG	1	0.840	0.886	28.864	-0.104	-0.104	0.000	0.000	0.000	0.000
325	A	380	PRO	0	0.007	0.008	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	381	GLY	0	0.093	0.061	36.453	0.000	0.000	0.000	0.000	0.000	0.000
327	A	382	LYS	1	0.747	0.828	35.989	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	383	LEU	0	0.008	0.021	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	384	ALA	0	0.012	0.007	34.192	0.003	0.003	0.000	0.000	0.000	0.000
330	A	385	PRO	0	-0.023	-0.014	36.253	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	386	TYR	0	0.001	0.001	36.779	0.001	0.001	0.000	0.000	0.000	0.000
332	A	387	GLU	-1	-0.818	-0.895	32.154	0.024	0.024	0.000	0.000	0.000	0.000
333	A	388	SER	0	-0.003	0.005	35.747	0.001	0.001	0.000	0.000	0.000	0.000
334	A	389	ASN	0	-0.052	-0.038	33.054	0.004	0.004	0.000	0.000	0.000	0.000
335	A	390	GLN	0	-0.009	-0.012	33.202	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	391	ALA	0	0.026	0.010	31.868	0.002	0.002	0.000	0.000	0.000	0.000
337	A	392	THR	0	-0.015	-0.002	31.201	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	393	HIS	0	0.016	0.027	23.409	0.011	0.011	0.000	0.000	0.000	0.000
339	A	394	TYR	0	-0.011	-0.013	27.001	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	395	SER	0	-0.053	-0.055	22.449	0.005	0.005	0.000	0.000	0.000	0.000
341	A	396	VAL	0	-0.005	0.005	24.117	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	397	VAL	0	0.021	0.009	19.943	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	398	ASP	-1	-0.714	-0.829	23.252	-0.097	-0.097	0.000	0.000	0.000	0.000
344	A	399	LYS	1	1.026	0.995	23.562	0.083	0.083	0.000	0.000	0.000	0.000
345	A	400	ASP	-1	-1.021	-1.002	24.077	-0.103	-0.103	0.000	0.000	0.000	0.000
346	A	401	GLY	0	-0.030	-0.012	20.952	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	402	ASN	0	-0.134	-0.083	20.731	0.000	0.000	0.000	0.000	0.000	0.000
348	A	403	ALA	0	0.023	0.007	20.254	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	404	VAL	0	-0.019	-0.021	22.247	0.010	0.010	0.000	0.000	0.000	0.000
350	A	405	ALA	0	0.015	0.011	22.345	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	406	VAL	0	-0.001	0.007	24.382	0.008	0.008	0.000	0.000	0.000	0.000
352	A	407	THR	0	-0.017	-0.024	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	408	TYR	0	-0.106	-0.070	29.123	0.004	0.004	0.000	0.000	0.000	0.000
354	A	409	THR	0	-0.055	-0.092	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	410	LEU	0	0.086	0.049	35.883	0.001	0.001	0.000	0.000	0.000	0.000
356	A	411	ASN	0	-0.002	0.062	38.092	0.001	0.001	0.000	0.000	0.000	0.000
357	A	412	THR	0	0.026	0.030	38.336	0.000	0.000	0.000	0.000	0.000	0.000
358	A	413	THR	0	0.023	0.024	40.168	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	414	PHE	0	0.010	0.009	41.106	0.001	0.001	0.000	0.000	0.000	0.000
360	A	415	GLY	0	-0.016	-0.016	42.358	0.000	0.000	0.000	0.000	0.000	0.000
361	A	416	THR	0	-0.091	-0.086	43.623	0.001	0.001	0.000	0.000	0.000	0.000
362	A	417	GLY	0	0.048	0.028	46.643	0.001	0.001	0.000	0.000	0.000	0.000
363	A	418	ILE	0	-0.011	-0.002	48.327	0.000	0.000	0.000	0.000	0.000	0.000
364	A	419	VAL	0	0.025	0.013	48.804	0.000	0.000	0.000	0.000	0.000	0.000
365	A	420	ALA	0	0.023	0.007	49.812	0.001	0.001	0.000	0.000	0.000	0.000
366	A	421	GLY	0	0.067	0.052	51.529	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	422	GLU	-1	-0.908	-0.959	54.211	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.017	-0.004	50.345	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	424	GLY	0	0.019	0.012	50.150	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	425	ILE	0	-0.021	0.001	44.936	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	426	LEU	0	0.020	0.025	44.546	0.001	0.001	0.000	0.000	0.000	0.000
372	A	427	LEU	0	0.015	0.013	44.882	0.000	0.000	0.000	0.000	0.000	0.000
373	A	428	ASN	0	-0.032	-0.024	41.539	0.002	0.002	0.000	0.000	0.000	0.000
374	A	429	ASN	0	0.066	0.013	42.950	0.000	0.000	0.000	0.000	0.000	0.000
375	A	430	GLN	0	-0.048	-0.030	37.821	0.001	0.001	0.000	0.000	0.000	0.000
376	A	431	MET	0	-0.018	-0.008	42.175	0.001	0.001	0.000	0.000	0.000	0.000
377	A	459	ARG	1	0.796	0.873	35.977	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	460	PRO	0	0.012	0.021	37.561	0.003	0.003	0.000	0.000	0.000	0.000
379	A	461	LEU	0	0.034	0.035	32.844	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	462	SER	0	0.056	0.030	32.109	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	463	SER	0	-0.028	-0.020	27.811	0.006	0.006	0.000	0.000	0.000	0.000
382	A	464	MET	0	-0.020	0.016	26.911	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	465	SER	0	-0.016	-0.030	23.034	0.007	0.007	0.000	0.000	0.000	0.000
384	A	466	PRO	0	0.037	0.057	22.680	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	467	THR	0	-0.012	-0.043	17.219	0.015	0.015	0.000	0.000	0.000	0.000
386	A	468	ILE	0	-0.032	-0.007	16.624	-0.016	-0.016	0.000	0.000	0.000	0.000
387	A	469	VAL	0	-0.005	-0.002	10.943	0.024	0.024	0.000	0.000	0.000	0.000
388	A	470	VAL	0	-0.038	-0.021	12.017	-0.031	-0.031	0.000	0.000	0.000	0.000
389	A	471	LYS	1	0.979	1.003	4.400	1.502	1.556	-0.001	-0.003	-0.050	0.000
390	A	472	ASP	-1	-0.903	-0.944	6.336	-0.797	-0.797	0.000	0.000	0.000	0.000
391	A	473	GLY	0	-0.014	-0.004	8.676	0.031	0.031	0.000	0.000	0.000	0.000
392	A	474	LYS	1	0.904	0.935	11.686	0.306	0.306	0.000	0.000	0.000	0.000
393	A	475	THR	0	0.011	-0.005	12.577	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	476	TRP	0	0.014	0.006	9.609	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	477	LEU	0	0.045	0.015	12.985	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	478	VAL	0	-0.017	0.022	14.958	0.028	0.028	0.000	0.000	0.000	0.000
397	A	479	THR	0	0.033	-0.015	17.804	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	480	GLY	0	0.034	-0.002	20.169	0.010	0.010	0.000	0.000	0.000	0.000
399	A	481	SER	0	0.014	-0.017	23.005	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	482	PRO	0	0.024	0.044	25.870	0.006	0.006	0.000	0.000	0.000	0.000
401	A	483	GLY	0	0.061	0.015	28.433	0.000	0.000	0.000	0.000	0.000	0.000
402	A	484	GLY	0	0.016	0.018	30.087	0.005	0.005	0.000	0.000	0.000	0.000
403	A	485	SER	0	0.031	-0.011	28.944	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	486	ARG	1	0.904	0.961	26.637	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	487	ILE	0	-0.029	0.025	24.773	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	488	ILE	0	-0.027	0.001	22.074	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	489	THR	0	0.063	-0.003	21.098	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	490	THR	0	-0.010	0.011	20.590	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	491	VAL	0	-0.024	-0.007	18.796	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	492	LEU	0	-0.009	-0.009	16.371	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	493	GLN	0	0.041	0.006	15.758	0.002	0.002	0.000	0.000	0.000	0.000
412	A	494	MET	0	-0.028	0.022	16.076	-0.017	-0.017	0.000	0.000	0.000	0.000
413	A	495	VAL	0	-0.024	-0.005	12.184	-0.044	-0.044	0.000	0.000	0.000	0.000
414	A	496	VAL	0	0.028	0.012	11.623	-0.049	-0.049	0.000	0.000	0.000	0.000
415	A	497	ASN	0	0.017	-0.009	11.469	0.004	0.004	0.000	0.000	0.000	0.000
416	A	498	SER	0	-0.015	0.000	11.616	-0.056	-0.056	0.000	0.000	0.000	0.000
417	A	499	ILE	0	-0.090	-0.043	6.307	-0.148	-0.148	0.000	0.000	0.000	0.000
418	A	500	ASP	-1	-0.829	-0.916	6.916	0.209	0.209	0.000	0.000	0.000	0.000
419	A	501	TYR	0	-0.085	-0.056	8.645	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	502	GLY	0	-0.006	0.016	9.813	-0.032	-0.032	0.000	0.000	0.000	0.000
421	A	503	LEU	0	-0.055	-0.021	10.648	0.008	0.008	0.000	0.000	0.000	0.000
422	A	504	ASN	0	-0.002	0.010	13.430	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	505	VAL	0	0.043	-0.010	15.287	0.035	0.035	0.000	0.000	0.000	0.000
424	A	506	ALA	0	0.031	0.013	17.060	0.032	0.032	0.000	0.000	0.000	0.000
425	A	507	GLU	-1	-0.851	-0.916	16.795	-0.214	-0.214	0.000	0.000	0.000	0.000
426	A	508	ALA	0	-0.049	-0.020	15.876	0.028	0.028	0.000	0.000	0.000	0.000
427	A	509	THR	0	-0.046	-0.028	17.909	0.030	0.030	0.000	0.000	0.000	0.000
428	A	510	ASN	0	-0.021	-0.036	21.289	0.024	0.024	0.000	0.000	0.000	0.000
429	A	511	ALA	0	-0.022	0.018	19.883	0.009	0.009	0.000	0.000	0.000	0.000
430	A	512	PRO	0	-0.039	-0.016	21.930	0.006	0.006	0.000	0.000	0.000	0.000
431	A	513	ARG	1	0.865	0.936	22.119	0.036	0.036	0.000	0.000	0.000	0.000
432	A	514	PHE	0	-0.049	-0.060	19.439	0.000	0.000	0.000	0.000	0.000	0.000
433	A	515	HIS	0	-0.020	-0.005	23.444	0.000	0.000	0.000	0.000	0.000	0.000
434	A	516	HIS	0	0.014	0.030	24.785	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	517	GLN	0	0.022	0.025	25.893	0.001	0.001	0.000	0.000	0.000	0.000
436	A	518	TRP	0	0.042	0.010	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	519	LEU	0	-0.008	0.037	30.008	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	520	PRO	0	-0.032	-0.040	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	521	ASP	-1	-0.821	-0.924	31.613	0.082	0.082	0.000	0.000	0.000	0.000
440	A	522	GLU	-1	-0.948	-0.973	31.263	0.039	0.039	0.000	0.000	0.000	0.000
441	A	523	LEU	0	0.003	0.021	24.914	0.002	0.002	0.000	0.000	0.000	0.000
442	A	524	ARG	1	0.904	0.949	28.528	-0.028	-0.028	0.000	0.000	0.000	0.000
443	A	525	VAL	0	-0.005	-0.009	26.172	0.004	0.004	0.000	0.000	0.000	0.000
444	A	526	GLU	-1	-0.709	-0.829	26.571	-0.013	-0.013	0.000	0.000	0.000	0.000
445	A	527	LYS	1	0.943	0.945	28.785	0.008	0.008	0.000	0.000	0.000	0.000
446	A	528	GLY	0	0.035	0.014	27.582	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	529	PHE	0	0.025	0.023	21.871	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	530	SER	0	0.015	0.005	25.941	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	531	PRO	0	0.072	0.012	27.809	0.008	0.008	0.000	0.000	0.000	0.000
450	A	532	ASP	-1	-0.912	-0.943	28.220	0.039	0.039	0.000	0.000	0.000	0.000
451	A	533	THR	0	-0.042	-0.028	23.532	0.009	0.009	0.000	0.000	0.000	0.000
452	A	534	LEU	0	0.027	0.006	26.663	0.009	0.009	0.000	0.000	0.000	0.000
453	A	535	LYS	1	0.988	0.992	28.863	-0.043	-0.043	0.000	0.000	0.000	0.000
454	A	536	LEU	0	-0.049	-0.012	25.818	0.004	0.004	0.000	0.000	0.000	0.000
455	A	537	LEU	0	0.015	0.002	23.723	0.007	0.007	0.000	0.000	0.000	0.000
456	A	538	GLU	-1	-0.897	-0.949	27.653	0.057	0.057	0.000	0.000	0.000	0.000
457	A	539	ALA	0	-0.069	-0.032	30.619	0.000	0.000	0.000	0.000	0.000	0.000
458	A	540	LYS	1	0.894	0.968	23.285	-0.151	-0.151	0.000	0.000	0.000	0.000
459	A	541	GLY	0	-0.063	-0.019	29.384	0.006	0.006	0.000	0.000	0.000	0.000
460	A	542	GLN	0	-0.019	0.002	26.033	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	543	LYS	1	0.938	0.962	30.178	-0.069	-0.069	0.000	0.000	0.000	0.000
462	A	544	VAL	0	0.025	0.019	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	545	ALA	0	-0.002	0.005	31.307	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	546	LEU	0	-0.039	-0.017	31.872	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	547	LYS	1	0.845	0.916	32.249	-0.032	-0.032	0.000	0.000	0.000	0.000
466	A	548	GLU	-1	-0.957	-0.975	32.608	0.002	0.002	0.000	0.000	0.000	0.000
467	A	549	ALA	0	0.023	0.012	30.023	0.004	0.004	0.000	0.000	0.000	0.000
468	A	550	MET	0	-0.075	-0.027	26.250	0.004	0.004	0.000	0.000	0.000	0.000
469	A	551	GLY	0	0.012	0.012	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	552	SER	0	0.017	-0.039	27.154	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	553	THR	0	-0.062	-0.029	21.898	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	554	GLN	0	0.017	0.071	23.858	-0.015	-0.015	0.000	0.000	0.000	0.000
473	A	555	SER	0	0.019	0.043	18.902	0.006	0.006	0.000	0.000	0.000	0.000
474	A	556	ILE	0	-0.013	-0.010	18.995	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	557	MET	0	-0.055	-0.007	13.013	-0.016	-0.016	0.000	0.000	0.000	0.000
476	A	558	VAL	0	-0.049	-0.023	14.681	0.013	0.013	0.000	0.000	0.000	0.000
477	A	559	GLY	0	0.034	0.013	13.444	-0.050	-0.050	0.000	0.000	0.000	0.000
478	A	560	PRO	0	-0.053	-0.041	11.239	0.041	0.041	0.000	0.000	0.000	0.000
479	A	561	ASP	-1	-0.943	-0.983	14.034	-0.295	-0.295	0.000	0.000	0.000	0.000
480	A	562	GLY	0	-0.001	0.010	17.255	0.025	0.025	0.000	0.000	0.000	0.000
481	A	563	GLU	-1	-0.862	-0.890	17.867	-0.182	-0.182	0.000	0.000	0.000	0.000
482	A	564	LEU	0	-0.025	-0.014	17.739	-0.021	-0.021	0.000	0.000	0.000	0.000
483	A	565	TYR	0	0.008	-0.008	16.131	0.003	0.003	0.000	0.000	0.000	0.000
484	A	566	GLY	0	0.051	-0.005	19.050	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	567	ALA	0	-0.041	-0.007	21.081	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	568	SER	0	0.021	-0.043	22.840	0.002	0.002	0.000	0.000	0.000	0.000
487	A	569	ASP	-1	-0.782	-0.876	25.672	-0.045	-0.045	0.000	0.000	0.000	0.000
488	A	570	PRO	0	0.032	0.036	25.958	0.003	0.003	0.000	0.000	0.000	0.000
489	A	571	ARG	1	0.657	0.774	24.564	0.036	0.036	0.000	0.000	0.000	0.000
490	A	572	SER	0	-0.059	0.011	30.421	0.006	0.006	0.000	0.000	0.000	0.000
491	A	573	VAL	0	0.030	0.027	32.212	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	574	ASP	-1	-0.831	-0.943	34.842	-0.035	-0.035	0.000	0.000	0.000	0.000
493	A	575	ASP	-1	-0.807	-0.883	29.571	-0.055	-0.055	0.000	0.000	0.000	0.000
494	A	576	LEU	0	-0.022	-0.027	30.165	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	577	THR	0	-0.012	0.012	23.906	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	578	ALA	0	0.010	0.009	27.265	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	579	GLY	0	0.084	0.028	26.954	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	580	TYR	0	-0.015	0.000	27.456	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)