FMO DATABASE

FMODB ID: G5KN1

Calculation Name: 5UV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UV0

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1C9

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:

Apendix: None

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	526
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11810092.298627
FMO2-HF: Nuclear repulsion	11594687.175352
FMO2-HF: Total energy	-215405.123275
FMO2-MP2: Total energy	-216036.596234

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:60:PRO)

Summations of interaction energy for fragment #1(A:60:PRO)

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.
-3.455	-0.826	0.022	-1.014	-1.634	0.002

Interaction energy analysis for fragmet #1(A:60:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.010

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	62	ILE	0	-0.013	-0.003	3.053	-1.641	0.627	0.025	-0.987	-1.305	0.002
4	A	63	TRP	0	-0.063	-0.033	5.396	0.284	0.425	-0.001	-0.008	-0.131	0.000
5	A	64	ASP	-1	-0.805	-0.908	8.308	0.491	0.491	0.000	0.000	0.000	0.000
6	A	65	HIS	0	0.052	0.042	9.365	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	66	ASP	-1	-0.880	-0.962	12.685	0.184	0.184	0.000	0.000	0.000	0.000
8	A	67	PHE	0	-0.023	-0.010	11.578	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	68	LEU	0	0.023	0.022	12.636	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	69	GLN	0	-0.067	-0.038	15.143	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	70	SER	0	-0.124	-0.062	16.216	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.010	0.017	15.280	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	72	ASN	0	-0.002	-0.019	19.127	0.029	0.029	0.000	0.000	0.000	0.000
14	A	73	SER	0	0.016	0.022	21.905	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	74	ASN	0	0.049	0.008	23.526	0.007	0.007	0.000	0.000	0.000	0.000
16	A	75	TYR	0	-0.053	-0.036	25.522	0.003	0.003	0.000	0.000	0.000	0.000
17	A	76	THR	0	0.090	0.035	25.762	0.003	0.003	0.000	0.000	0.000	0.000
18	A	77	ASP	-1	-0.912	-0.923	28.201	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	78	GLU	-1	-0.840	-0.938	31.842	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	79	THR	0	-0.066	-0.033	34.174	0.000	0.000	0.000	0.000	0.000	0.000
21	A	80	TYR	0	0.032	0.019	30.672	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	81	LYS	1	0.899	0.932	30.848	0.003	0.003	0.000	0.000	0.000	0.000
23	A	82	ARG	1	0.916	0.962	34.254	0.018	0.018	0.000	0.000	0.000	0.000
24	A	83	ARG	1	0.717	0.820	35.594	0.037	0.037	0.000	0.000	0.000	0.000
25	A	84	ALA	0	0.068	0.031	33.503	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	85	GLU	-1	-0.822	-0.902	35.532	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	86	GLU	-1	-0.854	-0.885	38.583	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	87	LEU	0	-0.038	-0.020	36.014	0.000	0.000	0.000	0.000	0.000	0.000
29	A	88	LYS	1	0.843	0.921	33.286	0.018	0.018	0.000	0.000	0.000	0.000
30	A	89	GLY	0	0.011	0.011	39.043	0.001	0.001	0.000	0.000	0.000	0.000
31	A	90	LYS	1	0.811	0.884	41.970	0.027	0.027	0.000	0.000	0.000	0.000
32	A	91	VAL	0	0.022	0.014	38.121	0.000	0.000	0.000	0.000	0.000	0.000
33	A	92	LYS	1	0.837	0.903	39.814	0.015	0.015	0.000	0.000	0.000	0.000
34	A	93	THR	0	-0.085	-0.041	43.019	0.002	0.002	0.000	0.000	0.000	0.000
35	A	94	ALA	0	0.026	0.015	43.305	0.000	0.000	0.000	0.000	0.000	0.000
36	A	95	ILE	0	-0.008	-0.004	40.023	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	96	LYS	1	0.822	0.913	44.450	0.016	0.016	0.000	0.000	0.000	0.000
38	A	97	ASP	-1	-0.914	-0.948	48.044	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	98	VAL	0	-0.049	-0.011	44.053	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	99	THR	0	-0.023	-0.041	47.358	0.001	0.001	0.000	0.000	0.000	0.000
41	A	100	GLU	-1	-0.865	-0.892	48.800	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	101	PRO	0	0.039	0.008	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	102	LEU	0	-0.010	-0.002	43.501	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	103	ASP	-1	-0.859	-0.934	43.417	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	104	GLN	0	-0.027	-0.035	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	105	LEU	0	-0.008	0.004	41.082	0.000	0.000	0.000	0.000	0.000	0.000
47	A	106	GLU	-1	-0.748	-0.856	38.962	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	107	LEU	0	-0.051	-0.010	37.916	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	108	ILE	0	0.012	0.007	36.723	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	109	ASP	-1	-0.800	-0.883	34.010	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	110	ASN	0	-0.005	-0.028	33.191	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	111	LEU	0	-0.008	-0.009	32.882	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	112	GLN	0	-0.014	-0.006	31.502	0.005	0.005	0.000	0.000	0.000	0.000
54	A	113	ARG	1	0.830	0.921	28.712	0.074	0.074	0.000	0.000	0.000	0.000
55	A	114	LEU	0	-0.043	-0.018	27.992	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	115	GLY	0	0.013	0.009	27.610	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	116	LEU	0	-0.038	-0.028	28.473	0.008	0.008	0.000	0.000	0.000	0.000
58	A	117	ALA	0	0.009	0.004	31.683	0.005	0.005	0.000	0.000	0.000	0.000
59	A	118	TYR	0	0.047	0.011	29.328	0.005	0.005	0.000	0.000	0.000	0.000
60	A	119	HIS	0	-0.041	-0.017	31.530	0.006	0.006	0.000	0.000	0.000	0.000
61	A	120	PHE	0	-0.086	-0.071	35.556	0.001	0.001	0.000	0.000	0.000	0.000
62	A	121	GLU	-1	-0.838	-0.903	34.211	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	122	PRO	0	-0.037	-0.025	38.252	0.000	0.000	0.000	0.000	0.000	0.000
64	A	123	GLU	-1	-0.808	-0.906	41.276	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	124	ILE	0	0.047	0.026	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	125	ARG	1	0.969	0.994	40.552	0.003	0.003	0.000	0.000	0.000	0.000
67	A	126	ASN	0	-0.051	-0.043	42.303	0.002	0.002	0.000	0.000	0.000	0.000
68	A	127	ILE	0	0.023	0.024	42.619	0.000	0.000	0.000	0.000	0.000	0.000
69	A	128	LEU	0	0.017	0.017	39.450	0.000	0.000	0.000	0.000	0.000	0.000
70	A	129	ARG	1	0.942	0.980	44.123	0.007	0.007	0.000	0.000	0.000	0.000
71	A	130	ASN	0	-0.050	-0.023	47.083	0.000	0.000	0.000	0.000	0.000	0.000
72	A	131	ILE	0	0.074	0.028	44.711	0.000	0.000	0.000	0.000	0.000	0.000
73	A	132	HIS	0	-0.006	0.002	46.527	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	133	ASN	0	-0.089	-0.040	48.440	0.002	0.002	0.000	0.000	0.000	0.000
75	A	134	HIS	0	-0.022	-0.015	51.567	0.001	0.001	0.000	0.000	0.000	0.000
76	A	135	ASN	0	-0.037	-0.014	47.381	0.001	0.001	0.000	0.000	0.000	0.000
77	A	136	LYS	1	0.795	0.876	50.162	0.012	0.012	0.000	0.000	0.000	0.000
78	A	137	ASP	-1	-0.856	-0.911	54.111	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	138	TYR	0	-0.062	-0.042	56.173	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	139	ASN	0	-0.023	-0.021	56.644	0.000	0.000	0.000	0.000	0.000	0.000
81	A	140	TRP	0	0.011	0.013	48.315	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	141	ARG	1	0.823	0.878	47.459	0.022	0.022	0.000	0.000	0.000	0.000
83	A	142	LYN	0	0.021	0.032	49.568	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	143	GLU	-1	-0.940	-0.986	51.205	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	144	ASN	0	0.006	0.005	45.988	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	145	LEU	0	0.071	0.037	42.646	0.001	0.001	0.000	0.000	0.000	0.000
87	A	146	TYR	0	-0.020	-0.022	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	147	ALA	0	0.004	-0.005	41.834	0.000	0.000	0.000	0.000	0.000	0.000
89	A	148	THR	0	-0.013	-0.016	43.661	0.002	0.002	0.000	0.000	0.000	0.000
90	A	149	SER	0	0.002	-0.011	39.640	0.002	0.002	0.000	0.000	0.000	0.000
91	A	150	LEU	0	-0.015	0.000	37.582	0.000	0.000	0.000	0.000	0.000	0.000
92	A	151	GLU	-1	-0.751	-0.827	39.794	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	152	PHE	0	0.001	-0.016	39.176	0.002	0.002	0.000	0.000	0.000	0.000
94	A	153	ARG	1	0.882	0.936	33.817	0.050	0.050	0.000	0.000	0.000	0.000
95	A	154	LEU	0	-0.010	-0.003	35.979	0.002	0.002	0.000	0.000	0.000	0.000
96	A	155	LEU	0	-0.018	-0.012	38.336	0.003	0.003	0.000	0.000	0.000	0.000
97	A	156	ARG	1	0.739	0.815	38.477	0.022	0.022	0.000	0.000	0.000	0.000
98	A	157	GLN	0	-0.016	-0.001	33.035	0.000	0.000	0.000	0.000	0.000	0.000
99	A	158	HIS	0	-0.042	-0.027	35.739	0.006	0.006	0.000	0.000	0.000	0.000
100	A	159	GLY	0	-0.006	0.005	38.129	0.003	0.003	0.000	0.000	0.000	0.000
101	A	160	TYR	0	-0.080	-0.031	40.274	0.003	0.003	0.000	0.000	0.000	0.000
102	A	161	PRO	0	-0.015	-0.002	43.005	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.035	0.009	43.762	0.000	0.000	0.000	0.000	0.000	0.000
104	A	163	SER	0	0.038	0.025	44.472	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	164	GLN	0	0.106	0.025	44.288	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	165	GLU	-1	-0.846	-0.929	45.506	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	166	VAL	0	-0.088	-0.022	45.455	0.000	0.000	0.000	0.000	0.000	0.000
108	A	167	PHE	0	-0.006	-0.017	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	168	SER	0	-0.011	-0.011	47.125	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	169	GLY	0	0.004	0.001	50.218	0.000	0.000	0.000	0.000	0.000	0.000
111	A	170	PHE	0	-0.035	-0.009	46.808	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.843	0.924	47.076	0.023	0.023	0.000	0.000	0.000	0.000
113	A	172	ASP	-1	-0.735	-0.834	49.618	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	173	ASP	-1	-0.869	-0.941	51.445	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	174	LYS	1	0.730	0.843	52.737	0.024	0.024	0.000	0.000	0.000	0.000
116	A	175	VAL	0	-0.082	-0.040	49.685	0.000	0.000	0.000	0.000	0.000	0.000
117	A	176	GLY	0	0.052	0.048	47.264	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	177	PHE	0	-0.040	-0.043	44.173	0.001	0.001	0.000	0.000	0.000	0.000
119	A	178	ILE	0	-0.052	-0.008	46.552	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	179	CYS	0	-0.057	-0.029	44.028	0.001	0.001	0.000	0.000	0.000	0.000
121	A	180	ASP	-1	-0.871	-0.933	44.244	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	181	ASP	-1	-0.847	-0.928	42.475	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	182	PHE	0	0.030	0.015	33.515	0.001	0.001	0.000	0.000	0.000	0.000
124	A	183	LYS	1	0.863	0.933	38.330	0.051	0.051	0.000	0.000	0.000	0.000
125	A	184	GLY	0	0.014	-0.013	38.896	0.000	0.000	0.000	0.000	0.000	0.000
126	A	185	ILE	0	0.002	0.004	37.638	0.001	0.001	0.000	0.000	0.000	0.000
127	A	186	LEU	0	-0.016	-0.001	32.224	0.000	0.000	0.000	0.000	0.000	0.000
128	A	187	SER	0	-0.051	-0.029	35.164	0.000	0.000	0.000	0.000	0.000	0.000
129	A	188	LEU	0	0.022	0.011	37.134	0.002	0.002	0.000	0.000	0.000	0.000
130	A	189	HIS	0	0.019	0.013	31.639	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	190	GLU	-1	-0.819	-0.900	30.548	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	191	ALA	0	-0.056	-0.030	33.613	0.004	0.004	0.000	0.000	0.000	0.000
133	A	192	SER	0	-0.049	-0.037	35.118	0.004	0.004	0.000	0.000	0.000	0.000
134	A	193	TYR	0	0.017	0.006	30.204	0.004	0.004	0.000	0.000	0.000	0.000
135	A	194	TYR	0	-0.015	-0.008	31.794	0.002	0.002	0.000	0.000	0.000	0.000
136	A	195	SER	0	-0.049	-0.003	35.867	0.004	0.004	0.000	0.000	0.000	0.000
137	A	196	LEU	0	0.039	0.013	37.017	0.002	0.002	0.000	0.000	0.000	0.000
138	A	197	GLU	-1	-0.803	-0.894	38.958	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	198	GLY	0	-0.009	-0.003	40.206	0.001	0.001	0.000	0.000	0.000	0.000
140	A	199	GLU	-1	-0.782	-0.848	41.425	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	200	SER	0	0.022	0.008	42.133	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	201	ILE	0	0.010	0.012	43.731	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	202	MET	0	-0.005	0.007	39.602	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	203	GLU	-1	-0.766	-0.831	37.640	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	204	GLU	-1	-0.856	-0.948	39.518	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	205	ALA	0	0.023	0.016	40.351	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	206	TRP	0	0.013	0.018	31.226	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	207	GLN	0	-0.049	-0.023	36.562	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	208	PHE	0	-0.016	-0.007	38.418	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	209	THR	0	-0.011	-0.030	36.601	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	210	SER	0	-0.009	-0.011	33.346	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	211	LYS	1	0.808	0.884	34.323	0.049	0.049	0.000	0.000	0.000	0.000
153	A	212	HIS	0	0.048	0.020	36.344	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	213	LEU	0	0.007	-0.015	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	214	LYS	1	0.961	0.976	29.398	0.085	0.085	0.000	0.000	0.000	0.000
156	A	215	GLU	-1	-0.809	-0.889	32.931	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	216	MET	0	-0.084	-0.030	33.693	0.000	0.000	0.000	0.000	0.000	0.000
158	A	217	MET	0	-0.061	-0.013	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	218	ILE	0	-0.053	-0.005	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	226	ASP	-1	-0.935	-0.968	35.662	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	227	VAL	0	0.047	0.000	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	228	PHE	0	-0.025	-0.008	29.268	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	229	VAL	0	0.038	0.028	31.488	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	230	ALA	0	0.051	0.023	30.530	0.000	0.000	0.000	0.000	0.000	0.000
165	A	231	GLU	-1	-0.829	-0.900	25.152	-0.155	-0.155	0.000	0.000	0.000	0.000
166	A	232	GLN	0	-0.026	-0.029	27.831	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	233	ALA	0	0.023	0.011	30.006	0.002	0.002	0.000	0.000	0.000	0.000
168	A	234	LYS	1	0.854	0.907	21.074	0.198	0.198	0.000	0.000	0.000	0.000
169	A	235	ARG	1	0.807	0.884	23.011	0.145	0.145	0.000	0.000	0.000	0.000
170	A	236	ALA	0	-0.007	-0.003	26.215	0.002	0.002	0.000	0.000	0.000	0.000
171	A	237	LEU	0	-0.045	-0.013	28.041	0.007	0.007	0.000	0.000	0.000	0.000
172	A	238	GLU	-1	-0.876	-0.907	22.236	-0.185	-0.185	0.000	0.000	0.000	0.000
173	A	239	LEU	0	-0.028	-0.018	20.739	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	240	PRO	0	0.068	0.050	24.443	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	241	LEU	0	-0.073	-0.066	26.638	0.001	0.001	0.000	0.000	0.000	0.000
176	A	242	HIS	0	-0.023	-0.017	27.748	0.000	0.000	0.000	0.000	0.000	0.000
177	A	243	TRP	0	-0.009	-0.006	24.612	0.005	0.005	0.000	0.000	0.000	0.000
178	A	244	LYS	1	0.841	0.920	22.757	0.092	0.092	0.000	0.000	0.000	0.000
179	A	245	ALA	0	0.095	0.054	21.841	0.007	0.007	0.000	0.000	0.000	0.000
180	A	246	PRO	0	0.009	0.000	23.319	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	247	MET	0	0.010	-0.008	22.135	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	248	LEU	0	-0.025	0.001	17.792	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	249	GLU	-1	-0.768	-0.863	20.528	-0.130	-0.130	0.000	0.000	0.000	0.000
184	A	250	ALA	0	0.038	0.031	23.346	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	251	ARG	1	0.788	0.865	18.680	0.204	0.204	0.000	0.000	0.000	0.000
186	A	252	TRP	0	-0.054	-0.043	23.374	0.006	0.006	0.000	0.000	0.000	0.000
187	A	253	PHE	0	0.048	0.013	24.864	0.006	0.006	0.000	0.000	0.000	0.000
188	A	254	ILE	0	0.013	0.005	26.206	0.007	0.007	0.000	0.000	0.000	0.000
189	A	255	HIS	0	-0.065	-0.041	24.600	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	256	VAL	0	-0.020	0.005	28.613	0.001	0.001	0.000	0.000	0.000	0.000
191	A	257	TYR	0	-0.007	0.008	30.902	0.007	0.007	0.000	0.000	0.000	0.000
192	A	258	GLU	-1	-0.812	-0.903	30.030	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	259	LYS	1	0.846	0.917	29.452	0.115	0.115	0.000	0.000	0.000	0.000
194	A	260	ARG	1	0.818	0.923	34.526	0.061	0.061	0.000	0.000	0.000	0.000
195	A	261	GLU	-1	-0.872	-0.935	37.376	-0.060	-0.060	0.000	0.000	0.000	0.000
196	A	262	ASP	-1	-0.886	-0.932	40.145	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	263	LYS	1	0.829	0.925	37.159	0.067	0.067	0.000	0.000	0.000	0.000
198	A	264	ASN	0	0.060	0.019	38.946	0.002	0.002	0.000	0.000	0.000	0.000
199	A	265	HIS	0	0.015	-0.021	37.814	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	266	LEU	0	0.011	0.009	37.255	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	267	LEU	0	0.015	0.009	35.102	0.000	0.000	0.000	0.000	0.000	0.000
202	A	268	LEU	0	0.023	0.012	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.843	-0.902	32.388	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	270	LEU	0	0.012	-0.004	32.605	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	271	ALA	0	0.029	0.018	29.838	0.001	0.001	0.000	0.000	0.000	0.000
206	A	272	LYS	1	0.828	0.907	27.847	0.093	0.093	0.000	0.000	0.000	0.000
207	A	273	LEU	0	-0.018	0.008	27.668	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	274	GLU	-1	-0.755	-0.853	28.634	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	275	PHE	0	0.012	0.017	20.175	0.004	0.004	0.000	0.000	0.000	0.000
210	A	276	ASN	0	0.025	0.007	23.688	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	277	THR	0	-0.036	-0.034	24.393	0.004	0.004	0.000	0.000	0.000	0.000
212	A	278	LEU	0	-0.013	-0.011	23.256	0.009	0.009	0.000	0.000	0.000	0.000
213	A	279	GLN	0	-0.034	-0.024	18.629	0.014	0.014	0.000	0.000	0.000	0.000
214	A	280	ALA	0	-0.038	-0.017	20.600	0.007	0.007	0.000	0.000	0.000	0.000
215	A	281	ILE	0	-0.005	-0.004	22.632	0.011	0.011	0.000	0.000	0.000	0.000
216	A	282	TYR	0	-0.025	-0.043	18.359	0.009	0.009	0.000	0.000	0.000	0.000
217	A	283	GLN	0	-0.021	-0.019	17.538	0.027	0.027	0.000	0.000	0.000	0.000
218	A	284	GLU	-1	-0.861	-0.909	19.104	0.044	0.044	0.000	0.000	0.000	0.000
219	A	285	GLU	-1	-0.796	-0.877	20.309	0.075	0.075	0.000	0.000	0.000	0.000
220	A	286	LEU	0	-0.008	-0.016	13.964	0.032	0.032	0.000	0.000	0.000	0.000
221	A	287	LYS	1	0.784	0.890	16.986	0.017	0.017	0.000	0.000	0.000	0.000
222	A	288	ASP	-1	-0.802	-0.893	18.918	0.191	0.191	0.000	0.000	0.000	0.000
223	A	289	ILE	0	-0.028	-0.013	16.317	0.030	0.030	0.000	0.000	0.000	0.000
224	A	290	SER	0	0.005	-0.024	14.340	0.073	0.073	0.000	0.000	0.000	0.000
225	A	291	GLY	0	-0.033	-0.015	15.951	0.044	0.044	0.000	0.000	0.000	0.000
226	A	292	TRP	0	0.059	0.031	18.566	0.030	0.030	0.000	0.000	0.000	0.000
227	A	293	TRP	0	0.038	0.010	11.517	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	294	LYS	1	0.873	0.954	14.341	-0.287	-0.287	0.000	0.000	0.000	0.000
229	A	295	ASP	-1	-0.912	-0.960	15.920	0.257	0.257	0.000	0.000	0.000	0.000
230	A	296	THR	0	-0.103	-0.060	16.817	0.001	0.001	0.000	0.000	0.000	0.000
231	A	297	GLY	0	0.000	-0.007	16.377	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	298	LEU	0	-0.026	-0.016	15.014	0.004	0.004	0.000	0.000	0.000	0.000
233	A	299	GLY	0	0.083	0.043	11.598	0.021	0.021	0.000	0.000	0.000	0.000
234	A	300	GLU	-1	-0.978	-0.984	12.317	0.698	0.698	0.000	0.000	0.000	0.000
235	A	301	LYS	1	0.787	0.884	14.620	-0.513	-0.513	0.000	0.000	0.000	0.000
236	A	302	LEU	0	-0.005	0.020	13.926	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	303	SER	0	0.025	0.013	11.330	0.139	0.139	0.000	0.000	0.000	0.000
238	A	304	PHE	0	0.027	0.021	9.291	0.178	0.178	0.000	0.000	0.000	0.000
239	A	305	ALA	0	0.046	0.040	8.650	0.306	0.306	0.000	0.000	0.000	0.000
240	A	306	ARG	1	0.815	0.892	4.410	-2.063	-1.903	-0.001	-0.007	-0.152	0.000
241	A	307	ASN	0	0.025	0.000	6.813	-0.392	-0.392	0.000	0.000	0.000	0.000
242	A	308	ARG	1	0.892	0.921	4.315	-0.407	-0.347	-0.001	-0.012	-0.046	0.000
243	A	309	LEU	0	0.017	0.042	7.904	-0.415	-0.415	0.000	0.000	0.000	0.000
244	A	310	VAL	0	0.044	0.016	8.534	-0.147	-0.147	0.000	0.000	0.000	0.000
245	A	311	ALA	0	-0.005	-0.001	7.517	-0.134	-0.134	0.000	0.000	0.000	0.000
246	A	312	SER	0	0.004	-0.017	9.565	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	313	PHE	0	-0.001	0.001	12.586	-0.060	-0.060	0.000	0.000	0.000	0.000
248	A	314	LEU	0	-0.018	0.001	11.408	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	315	TRP	0	0.020	0.006	12.229	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	316	SER	0	-0.026	-0.007	15.544	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	317	MET	0	-0.034	-0.016	17.316	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	318	GLY	0	-0.021	-0.018	17.891	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	319	ILE	0	-0.051	-0.020	19.358	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	320	ALA	0	0.024	0.002	21.757	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	321	PHE	0	0.043	0.046	22.343	0.005	0.005	0.000	0.000	0.000	0.000
256	A	322	GLU	-1	-0.804	-0.900	23.338	0.007	0.007	0.000	0.000	0.000	0.000
257	A	323	PRO	0	0.018	0.001	26.240	0.011	0.011	0.000	0.000	0.000	0.000
258	A	324	GLN	0	-0.052	-0.024	27.295	0.006	0.006	0.000	0.000	0.000	0.000
259	A	325	PHE	0	0.000	0.004	25.923	0.006	0.006	0.000	0.000	0.000	0.000
260	A	326	ALA	0	0.044	0.034	23.856	0.010	0.010	0.000	0.000	0.000	0.000
261	A	327	TYR	0	-0.040	-0.018	23.491	0.017	0.017	0.000	0.000	0.000	0.000
262	A	328	CYS	0	0.003	0.009	24.292	0.014	0.014	0.000	0.000	0.000	0.000
263	A	329	ARG	1	0.795	0.846	19.844	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	330	ARG	1	0.838	0.927	19.564	-0.161	-0.161	0.000	0.000	0.000	0.000
265	A	331	VAL	0	-0.004	-0.001	20.063	0.035	0.035	0.000	0.000	0.000	0.000
266	A	332	LEU	0	0.031	0.024	19.470	0.029	0.029	0.000	0.000	0.000	0.000
267	A	333	THR	0	-0.015	-0.028	14.546	0.024	0.024	0.000	0.000	0.000	0.000
268	A	334	ILE	0	-0.006	-0.001	15.721	0.071	0.071	0.000	0.000	0.000	0.000
269	A	335	SER	0	-0.037	-0.032	17.575	0.035	0.035	0.000	0.000	0.000	0.000
270	A	336	ILE	0	0.027	0.008	13.450	0.018	0.018	0.000	0.000	0.000	0.000
271	A	337	ALA	0	0.012	0.021	12.998	0.054	0.054	0.000	0.000	0.000	0.000
272	A	338	LEU	0	-0.019	-0.017	13.954	0.074	0.074	0.000	0.000	0.000	0.000
273	A	339	ILE	0	0.001	0.004	15.990	0.006	0.006	0.000	0.000	0.000	0.000
274	A	340	THR	0	-0.049	-0.027	10.825	0.067	0.067	0.000	0.000	0.000	0.000
275	A	341	VAL	0	-0.008	-0.009	12.494	0.030	0.030	0.000	0.000	0.000	0.000
276	A	342	ILE	0	-0.026	-0.030	14.105	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	343	ASP	-1	-0.852	-0.895	13.909	0.282	0.282	0.000	0.000	0.000	0.000
278	A	344	ASP	-1	-0.790	-0.910	11.015	0.834	0.834	0.000	0.000	0.000	0.000
279	A	345	ILE	0	-0.086	-0.056	14.250	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	346	TYR	0	-0.028	-0.052	17.592	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	347	ASP	-1	-0.933	-0.944	16.022	0.149	0.149	0.000	0.000	0.000	0.000
282	A	348	VAL	0	-0.033	-0.007	13.831	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	349	TYR	0	-0.099	-0.060	11.482	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	350	GLY	0	-0.033	0.007	18.107	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	351	THR	0	-0.045	-0.063	21.574	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	352	LEU	0	0.047	0.010	24.907	0.005	0.005	0.000	0.000	0.000	0.000
287	A	353	ASP	-1	-0.889	-0.947	27.157	0.111	0.111	0.000	0.000	0.000	0.000
288	A	354	GLU	-1	-0.833	-0.878	24.696	0.199	0.199	0.000	0.000	0.000	0.000
289	A	355	LEU	0	0.027	0.032	21.851	0.006	0.006	0.000	0.000	0.000	0.000
290	A	356	GLU	-1	-0.805	-0.862	25.686	0.103	0.103	0.000	0.000	0.000	0.000
291	A	357	ILE	0	-0.053	-0.030	28.881	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	358	PHE	0	0.016	-0.009	22.337	0.001	0.001	0.000	0.000	0.000	0.000
293	A	359	THR	0	0.022	-0.003	26.883	0.002	0.002	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.807	-0.861	28.415	0.101	0.101	0.000	0.000	0.000	0.000
295	A	361	ALA	0	-0.033	-0.019	28.608	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	362	VAL	0	0.018	0.011	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	363	ALA	0	-0.007	0.001	29.292	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	364	ARG	1	0.770	0.855	32.558	-0.108	-0.108	0.000	0.000	0.000	0.000
299	A	365	TRP	0	-0.008	-0.001	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	366	ASP	-1	-0.790	-0.866	32.488	0.110	0.110	0.000	0.000	0.000	0.000
301	A	367	ILE	0	0.052	0.023	28.603	0.005	0.005	0.000	0.000	0.000	0.000
302	A	368	ASN	0	-0.082	-0.050	31.863	0.005	0.005	0.000	0.000	0.000	0.000
303	A	369	TYR	0	-0.061	-0.064	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	370	ALA	0	0.029	0.023	28.757	0.001	0.001	0.000	0.000	0.000	0.000
305	A	371	LEU	0	0.008	-0.007	28.011	0.007	0.007	0.000	0.000	0.000	0.000
306	A	372	LYS	1	0.832	0.926	30.617	-0.100	-0.100	0.000	0.000	0.000	0.000
307	A	373	HIS	0	-0.033	-0.017	32.019	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	374	LEU	0	0.023	0.037	25.605	0.000	0.000	0.000	0.000	0.000	0.000
309	A	375	PRO	0	0.064	0.025	24.248	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	376	GLY	0	-0.040	-0.029	25.068	0.010	0.010	0.000	0.000	0.000	0.000
311	A	377	TYR	0	-0.002	-0.031	19.326	0.014	0.014	0.000	0.000	0.000	0.000
312	A	378	MET	0	0.048	0.047	20.240	0.024	0.024	0.000	0.000	0.000	0.000
313	A	379	LYS	1	0.811	0.927	22.251	-0.170	-0.170	0.000	0.000	0.000	0.000
314	A	380	MET	0	0.010	0.003	19.893	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	381	CYS	0	0.007	0.024	18.399	0.008	0.008	0.000	0.000	0.000	0.000
316	A	382	PHE	0	0.040	0.012	20.222	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	383	LEU	0	-0.023	-0.017	23.723	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	384	ALA	0	0.004	0.008	20.167	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	385	LEU	0	0.028	0.019	21.540	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	386	TYR	0	-0.071	-0.050	22.795	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	387	ASN	0	0.012	-0.017	25.605	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	388	PHE	0	0.006	0.018	22.299	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	389	VAL	0	0.022	0.010	24.760	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	390	ASN	0	0.002	-0.001	26.943	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	391	GLU	-1	-0.923	-0.962	27.254	0.129	0.129	0.000	0.000	0.000	0.000
326	A	392	PHE	0	-0.009	-0.005	26.555	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	393	ALA	0	0.025	0.000	28.627	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	394	TYR	0	-0.020	-0.006	32.056	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	395	TYR	0	-0.030	-0.019	30.420	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	396	VAL	0	0.017	0.004	30.978	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	397	LEU	0	-0.013	0.003	33.626	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	398	LYS	1	0.901	0.945	35.033	-0.079	-0.079	0.000	0.000	0.000	0.000
333	A	399	GLN	0	-0.054	-0.016	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	400	GLN	0	-0.063	-0.058	34.276	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	401	ASP	-1	-0.946	-0.957	38.766	0.051	0.051	0.000	0.000	0.000	0.000
336	A	402	PHE	0	-0.026	-0.010	36.597	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	403	ASP	-1	-0.868	-0.939	36.615	0.088	0.088	0.000	0.000	0.000	0.000
338	A	404	MET	0	-0.017	0.006	29.916	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	405	LEU	0	0.021	0.007	31.551	0.005	0.005	0.000	0.000	0.000	0.000
340	A	406	LEU	0	-0.052	-0.030	32.800	0.006	0.006	0.000	0.000	0.000	0.000
341	A	407	SER	0	0.032	-0.010	33.456	0.003	0.003	0.000	0.000	0.000	0.000
342	A	408	ILE	0	-0.011	0.004	26.155	0.004	0.004	0.000	0.000	0.000	0.000
343	A	409	LYS	1	0.888	0.949	28.664	-0.103	-0.103	0.000	0.000	0.000	0.000
344	A	410	HIS	0	-0.017	0.003	29.818	0.009	0.009	0.000	0.000	0.000	0.000
345	A	411	ALA	0	0.030	0.014	27.773	0.002	0.002	0.000	0.000	0.000	0.000
346	A	412	TRP	0	-0.008	-0.014	20.071	0.009	0.009	0.000	0.000	0.000	0.000
347	A	413	LEU	0	-0.036	-0.011	25.758	0.007	0.007	0.000	0.000	0.000	0.000
348	A	414	GLY	0	0.026	0.017	27.883	0.001	0.001	0.000	0.000	0.000	0.000
349	A	415	LEU	0	0.008	0.017	20.148	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	416	ILE	0	-0.033	-0.018	22.414	0.005	0.005	0.000	0.000	0.000	0.000
351	A	417	GLN	0	-0.015	-0.024	24.737	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	418	ALA	0	0.024	0.026	24.661	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	419	TYR	0	-0.007	-0.036	16.992	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	420	LEU	0	-0.052	-0.017	23.097	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	421	VAL	0	-0.036	-0.010	26.023	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	422	GLU	-1	-0.779	-0.863	21.933	0.096	0.096	0.000	0.000	0.000	0.000
357	A	423	ALA	0	0.054	0.031	23.138	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	424	LYS	1	0.811	0.877	24.334	-0.107	-0.107	0.000	0.000	0.000	0.000
359	A	425	TRP	0	-0.003	0.001	26.057	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	426	TYR	0	0.020	-0.009	21.608	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	427	HIS	0	-0.011	-0.010	25.329	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	428	SER	0	-0.116	-0.071	27.494	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	429	LYS	1	0.734	0.872	23.691	-0.066	-0.066	0.000	0.000	0.000	0.000
364	A	430	TYR	0	-0.097	-0.045	28.656	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	431	THR	0	-0.021	-0.012	27.875	0.001	0.001	0.000	0.000	0.000	0.000
366	A	432	PRO	0	-0.029	0.001	27.671	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	433	LYS	1	0.858	0.911	30.102	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	434	LEU	0	0.022	0.004	27.409	0.004	0.004	0.000	0.000	0.000	0.000
369	A	435	GLU	-1	-0.837	-0.922	29.369	0.017	0.017	0.000	0.000	0.000	0.000
370	A	436	GLU	-1	-0.877	-0.928	31.394	0.037	0.037	0.000	0.000	0.000	0.000
371	A	437	TYR	0	-0.015	-0.038	21.706	0.010	0.010	0.000	0.000	0.000	0.000
372	A	438	LEU	0	-0.001	-0.003	25.799	0.008	0.008	0.000	0.000	0.000	0.000
373	A	439	GLU	-1	-0.870	-0.924	27.937	0.039	0.039	0.000	0.000	0.000	0.000
374	A	440	ASN	0	-0.065	-0.050	25.265	0.004	0.004	0.000	0.000	0.000	0.000
375	A	441	GLY	0	0.052	0.025	23.912	0.010	0.010	0.000	0.000	0.000	0.000
376	A	442	LEU	0	-0.044	-0.019	23.391	0.006	0.006	0.000	0.000	0.000	0.000
377	A	443	VAL	0	-0.029	-0.027	25.120	0.004	0.004	0.000	0.000	0.000	0.000
378	A	444	SER	0	0.015	-0.018	21.448	0.012	0.012	0.000	0.000	0.000	0.000
379	A	445	ILE	0	-0.059	-0.001	17.587	0.022	0.022	0.000	0.000	0.000	0.000
380	A	446	THR	0	-0.018	-0.022	18.217	0.007	0.007	0.000	0.000	0.000	0.000
381	A	447	GLY	0	0.024	0.017	21.405	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	448	PRO	0	0.036	0.008	23.688	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	449	LEU	0	-0.003	0.024	22.080	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	450	ILE	0	0.038	0.017	19.370	0.001	0.001	0.000	0.000	0.000	0.000
385	A	451	ILE	0	0.000	0.017	23.257	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	452	THR	0	-0.030	-0.024	26.585	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	453	ILE	0	0.012	-0.003	22.182	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	454	SER	0	-0.015	-0.016	24.437	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	455	TYR	0	-0.033	-0.036	26.197	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	456	LEU	0	-0.012	-0.022	29.302	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	457	SER	0	-0.039	-0.032	26.002	0.003	0.003	0.000	0.000	0.000	0.000
392	A	458	GLY	0	0.009	0.008	28.314	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	459	THR	0	-0.039	-0.017	29.184	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	460	ASN	0	-0.010	0.007	32.967	0.004	0.004	0.000	0.000	0.000	0.000
395	A	461	PRO	0	-0.028	-0.005	35.964	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	462	ILE	0	-0.004	-0.006	33.344	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	463	ILE	0	-0.003	0.005	36.931	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	464	LYS	1	0.912	0.930	38.657	-0.046	-0.046	0.000	0.000	0.000	0.000
399	A	465	LYS	1	0.854	0.903	39.881	-0.034	-0.034	0.000	0.000	0.000	0.000
400	A	466	GLU	-1	-0.685	-0.772	35.599	0.034	0.034	0.000	0.000	0.000	0.000
401	A	467	LEU	0	-0.002	0.001	33.684	0.001	0.001	0.000	0.000	0.000	0.000
402	A	468	GLU	-1	-0.764	-0.863	36.069	0.043	0.043	0.000	0.000	0.000	0.000
403	A	469	PHE	0	-0.009	-0.001	37.234	0.000	0.000	0.000	0.000	0.000	0.000
404	A	470	LEU	0	0.017	0.019	31.219	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	471	GLU	-1	-0.868	-0.927	33.568	0.070	0.070	0.000	0.000	0.000	0.000
406	A	472	SER	0	-0.133	-0.074	35.142	0.000	0.000	0.000	0.000	0.000	0.000
407	A	473	ASN	0	-0.054	-0.021	32.553	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	474	PRO	0	0.049	0.049	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	475	ASP	-1	-0.796	-0.892	33.699	0.021	0.021	0.000	0.000	0.000	0.000
410	A	476	ILE	0	-0.001	0.001	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	477	VAL	0	0.032	0.021	28.605	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	478	HIS	0	0.026	0.029	28.927	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	479	TRP	0	0.033	-0.004	29.363	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	480	SER	0	0.005	-0.011	27.092	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	481	SER	0	-0.035	-0.030	24.811	0.001	0.001	0.000	0.000	0.000	0.000
416	A	482	LYS	1	0.786	0.884	24.534	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	483	ILE	0	-0.015	-0.005	24.462	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	484	PHE	0	0.021	0.005	17.505	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	485	ARG	1	0.807	0.893	18.348	-0.080	-0.080	0.000	0.000	0.000	0.000
420	A	486	LEU	0	0.004	-0.005	21.054	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	487	GLN	0	0.028	0.008	18.676	-0.015	-0.015	0.000	0.000	0.000	0.000
422	A	488	ASP	-1	-0.814	-0.899	15.236	0.032	0.032	0.000	0.000	0.000	0.000
423	A	489	ASP	-1	-0.729	-0.812	16.675	0.010	0.010	0.000	0.000	0.000	0.000
424	A	490	LEU	0	-0.027	-0.001	19.078	-0.014	-0.014	0.000	0.000	0.000	0.000
425	A	491	GLY	0	0.008	0.005	15.029	-0.027	-0.027	0.000	0.000	0.000	0.000
426	A	492	THR	0	-0.009	-0.007	14.449	-0.036	-0.036	0.000	0.000	0.000	0.000
427	A	493	SER	0	-0.026	-0.042	13.928	-0.010	-0.010	0.000	0.000	0.000	0.000
428	A	494	SER	0	0.011	-0.051	15.933	0.019	0.019	0.000	0.000	0.000	0.000
429	A	495	ASP	-1	-0.863	-0.915	16.330	-0.146	-0.146	0.000	0.000	0.000	0.000
430	A	496	GLU	-1	-0.814	-0.865	14.057	-0.100	-0.100	0.000	0.000	0.000	0.000
431	A	497	ILE	0	-0.052	-0.016	17.598	0.023	0.023	0.000	0.000	0.000	0.000
432	A	498	GLN	0	-0.071	-0.046	21.034	0.020	0.020	0.000	0.000	0.000	0.000
433	A	499	ARG	1	0.774	0.875	16.814	0.118	0.118	0.000	0.000	0.000	0.000
434	A	500	GLY	0	-0.001	0.012	21.243	0.011	0.011	0.000	0.000	0.000	0.000
435	A	501	ASP	-1	-0.860	-0.903	20.700	0.060	0.060	0.000	0.000	0.000	0.000
436	A	502	VAL	0	0.061	0.028	18.424	0.010	0.010	0.000	0.000	0.000	0.000
437	A	503	PRO	0	-0.038	-0.015	21.271	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	504	LYS	1	0.912	0.945	16.463	-0.025	-0.025	0.000	0.000	0.000	0.000
439	A	505	SER	0	0.003	-0.040	22.213	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	506	ILE	0	-0.032	-0.007	20.575	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	507	GLN	0	0.066	0.031	20.180	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	508	CYS	0	-0.012	0.002	25.356	0.003	0.003	0.000	0.000	0.000	0.000
443	A	509	TYR	0	-0.004	-0.025	27.585	0.001	0.001	0.000	0.000	0.000	0.000
444	A	510	MET	0	-0.047	-0.001	26.399	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	511	HIS	0	-0.015	-0.003	29.436	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	512	GLU	-1	-0.845	-0.895	31.306	0.006	0.006	0.000	0.000	0.000	0.000
447	A	513	THR	0	-0.078	-0.061	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	514	GLY	0	-0.026	-0.004	33.476	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	515	ALA	0	-0.034	-0.006	30.979	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	516	SER	0	0.040	0.009	29.492	0.001	0.001	0.000	0.000	0.000	0.000
451	A	517	GLU	-1	-0.690	-0.835	21.778	-0.109	-0.109	0.000	0.000	0.000	0.000
452	A	518	GLU	-1	-0.962	-0.978	25.637	-0.088	-0.088	0.000	0.000	0.000	0.000
453	A	519	VAL	0	0.008	-0.003	26.802	0.000	0.000	0.000	0.000	0.000	0.000
454	A	520	ALA	0	0.004	0.006	26.683	0.003	0.003	0.000	0.000	0.000	0.000
455	A	521	ARG	1	0.789	0.881	18.585	0.126	0.126	0.000	0.000	0.000	0.000
456	A	522	GLU	-1	-0.850	-0.916	25.161	-0.092	-0.092	0.000	0.000	0.000	0.000
457	A	523	HIS	0	0.007	0.013	27.944	0.007	0.007	0.000	0.000	0.000	0.000
458	A	524	ILE	0	0.040	0.016	23.987	0.005	0.005	0.000	0.000	0.000	0.000
459	A	525	LYS	1	0.868	0.918	23.023	0.113	0.113	0.000	0.000	0.000	0.000
460	A	526	ASP	-1	-0.802	-0.867	26.767	-0.036	-0.036	0.000	0.000	0.000	0.000
461	A	527	MET	0	-0.020	-0.002	28.724	0.005	0.005	0.000	0.000	0.000	0.000
462	A	528	MET	0	-0.011	0.020	23.036	0.007	0.007	0.000	0.000	0.000	0.000
463	A	529	ARG	1	0.768	0.855	28.102	0.045	0.045	0.000	0.000	0.000	0.000
464	A	530	GLN	0	-0.043	-0.033	30.716	0.005	0.005	0.000	0.000	0.000	0.000
465	A	531	MET	0	-0.030	-0.009	29.715	0.004	0.004	0.000	0.000	0.000	0.000
466	A	532	TRP	0	0.033	-0.009	26.026	0.007	0.007	0.000	0.000	0.000	0.000
467	A	533	LYS	1	0.811	0.907	31.513	0.028	0.028	0.000	0.000	0.000	0.000
468	A	534	LYS	1	0.819	0.901	34.424	0.002	0.002	0.000	0.000	0.000	0.000
469	A	535	VAL	0	0.025	0.012	30.130	0.003	0.003	0.000	0.000	0.000	0.000
470	A	536	ASN	0	-0.021	0.000	33.426	0.003	0.003	0.000	0.000	0.000	0.000
471	A	537	ALA	0	-0.002	0.000	35.383	0.001	0.001	0.000	0.000	0.000	0.000
472	A	538	TYR	0	-0.050	-0.063	35.264	0.000	0.000	0.000	0.000	0.000	0.000
473	A	539	THR	0	-0.016	-0.013	33.671	0.003	0.003	0.000	0.000	0.000	0.000
474	A	540	ALA	0	-0.060	-0.033	36.078	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	541	ASP	-1	-0.871	-0.929	39.538	0.012	0.012	0.000	0.000	0.000	0.000
476	A	542	LYS	1	0.807	0.884	40.681	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	543	ASP	-1	-0.917	-0.951	43.126	0.010	0.010	0.000	0.000	0.000	0.000
478	A	544	SER	0	0.004	0.026	38.389	0.003	0.003	0.000	0.000	0.000	0.000
479	A	545	PRO	0	-0.054	-0.035	39.417	0.000	0.000	0.000	0.000	0.000	0.000
480	A	546	LEU	0	-0.056	-0.007	32.994	0.002	0.002	0.000	0.000	0.000	0.000
481	A	547	THR	0	0.008	-0.015	35.664	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	548	ARG	1	0.872	0.900	34.874	0.004	0.004	0.000	0.000	0.000	0.000
483	A	549	THR	0	0.009	0.017	32.423	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	550	THR	0	-0.018	-0.028	30.818	0.003	0.003	0.000	0.000	0.000	0.000
485	A	551	ALA	0	0.008	0.003	30.152	0.003	0.003	0.000	0.000	0.000	0.000
486	A	552	GLU	-1	-0.768	-0.860	29.026	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	553	PHE	0	-0.015	0.005	26.058	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	554	LEU	0	0.001	0.001	25.099	0.004	0.004	0.000	0.000	0.000	0.000
489	A	555	LEU	0	-0.015	-0.011	25.769	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	556	ASN	0	0.004	-0.005	23.364	-0.018	-0.018	0.000	0.000	0.000	0.000
491	A	557	LEU	0	0.007	0.027	19.656	-0.006	-0.006	0.000	0.000	0.000	0.000
492	A	558	VAL	0	0.003	0.012	20.643	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	559	ARG	1	0.725	0.842	21.855	0.009	0.009	0.000	0.000	0.000	0.000
494	A	560	MET	0	-0.039	0.003	14.697	-0.030	-0.030	0.000	0.000	0.000	0.000
495	A	561	SER	0	-0.041	-0.034	17.340	-0.022	-0.022	0.000	0.000	0.000	0.000
496	A	562	HIS	0	0.001	-0.013	17.877	-0.013	-0.013	0.000	0.000	0.000	0.000
497	A	563	PHE	0	0.021	-0.006	15.462	-0.031	-0.031	0.000	0.000	0.000	0.000
498	A	564	MET	0	-0.036	-0.030	10.879	-0.043	-0.043	0.000	0.000	0.000	0.000
499	A	565	TYR	0	-0.042	-0.008	13.674	-0.051	-0.051	0.000	0.000	0.000	0.000
500	A	566	LEU	0	0.003	0.008	15.079	-0.037	-0.037	0.000	0.000	0.000	0.000
501	A	567	HIS	1	0.776	0.883	13.213	0.246	0.246	0.000	0.000	0.000	0.000
502	A	568	GLY	0	0.066	0.034	9.624	-0.029	-0.029	0.000	0.000	0.000	0.000
503	A	569	ASP	-1	-0.861	-0.907	6.182	-0.361	-0.361	0.000	0.000	0.000	0.000
504	A	570	GLY	0	0.050	0.040	8.455	-0.025	-0.025	0.000	0.000	0.000	0.000
505	A	571	HIS	0	0.021	-0.005	11.881	-0.026	-0.026	0.000	0.000	0.000	0.000
506	A	572	GLY	0	0.027	0.021	15.377	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	573	VAL	0	-0.067	-0.013	10.947	0.005	0.005	0.000	0.000	0.000	0.000
508	A	574	GLN	0	-0.107	-0.049	14.356	0.007	0.007	0.000	0.000	0.000	0.000
509	A	575	ASN	0	-0.044	-0.037	13.778	0.061	0.061	0.000	0.000	0.000	0.000
510	A	576	GLN	0	0.004	-0.006	8.654	0.007	0.007	0.000	0.000	0.000	0.000
511	A	577	GLU	-1	-0.834	-0.887	9.499	-0.429	-0.429	0.000	0.000	0.000	0.000
512	A	578	THR	0	-0.081	-0.072	9.138	-0.160	-0.160	0.000	0.000	0.000	0.000
513	A	579	ILE	0	-0.020	-0.013	10.613	-0.030	-0.030	0.000	0.000	0.000	0.000
514	A	580	ASP	-1	-0.773	-0.869	8.298	-0.927	-0.927	0.000	0.000	0.000	0.000
515	A	581	VAL	0	0.026	0.008	10.170	0.105	0.105	0.000	0.000	0.000	0.000
516	A	582	GLY	0	0.054	0.028	10.357	0.092	0.092	0.000	0.000	0.000	0.000
517	A	583	PHE	0	-0.002	-0.007	10.547	0.105	0.105	0.000	0.000	0.000	0.000
518	A	584	THR	0	-0.051	-0.031	12.120	0.096	0.096	0.000	0.000	0.000	0.000
519	A	585	LEU	0	-0.015	0.003	14.575	0.049	0.049	0.000	0.000	0.000	0.000
520	A	586	LEU	0	-0.003	0.021	12.435	0.044	0.044	0.000	0.000	0.000	0.000
521	A	587	PHE	0	-0.005	-0.006	10.732	0.034	0.034	0.000	0.000	0.000	0.000
522	A	588	GLN	0	-0.005	0.018	16.018	-0.022	-0.022	0.000	0.000	0.000	0.000
523	A	589	PRO	0	0.078	0.055	18.098	0.006	0.006	0.000	0.000	0.000	0.000
524	A	590	ILE	0	0.005	0.010	21.780	-0.022	-0.022	0.000	0.000	0.000	0.000
525	A	591	PRO	0	-0.004	0.002	24.025	0.012	0.012	0.000	0.000	0.000	0.000
526	A	592	LEU	0	0.000	0.010	26.700	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:PRO)