FMO DATABASE

FMODB ID: VQ1R1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11775793.042969
FMO2-HF: Nuclear repulsion	11560390.857906
FMO2-HF: Total energy	-215402.185063
FMO2-MP2: Total energy	-216033.736339

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.
-3.281	-1.141	-0.018	-0.802	-1.319	0.004

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 : -0.021 / q_NPA : -0.019

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	0.003	0.007	3.735	-1.780	0.119	-0.018	-0.779	-1.102	0.004
4	A	63	TRP	0	-0.050	-0.020	5.852	0.091	0.091	0.000	0.000	0.000	0.000
5	A	64	ASP	-1	-0.859	-0.937	7.981	0.202	0.202	0.000	0.000	0.000	0.000
6	A	65	HIS	0	0.033	0.016	9.542	0.004	0.004	0.000	0.000	0.000	0.000
7	A	66	ASP	-1	-0.875	-0.946	12.901	0.055	0.055	0.000	0.000	0.000	0.000
8	A	67	PHE	0	-0.023	-0.001	11.795	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	68	LEU	0	0.010	-0.001	12.339	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	69	GLN	0	-0.059	-0.045	15.236	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	70	SER	0	-0.129	-0.044	16.834	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.009	0.008	15.927	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	72	ASN	0	0.012	-0.013	19.670	0.008	0.008	0.000	0.000	0.000	0.000
14	A	73	SER	0	0.005	0.021	22.587	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	74	ASN	0	0.078	0.018	24.061	0.002	0.002	0.000	0.000	0.000	0.000
16	A	75	TYR	0	-0.041	-0.025	25.486	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	76	THR	0	-0.007	0.007	25.866	0.003	0.003	0.000	0.000	0.000	0.000
18	A	77	ASP	-1	-0.890	-0.937	28.608	0.027	0.027	0.000	0.000	0.000	0.000
19	A	78	GLU	-1	-0.906	-0.973	32.021	0.033	0.033	0.000	0.000	0.000	0.000
20	A	79	THR	0	-0.111	-0.054	34.270	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	80	TYR	0	0.071	0.020	31.053	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	81	LYS	1	0.989	1.001	30.017	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	82	ARG	1	0.971	1.001	35.105	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	83	ARG	1	0.835	0.906	36.439	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	84	ALA	0	0.064	0.031	34.464	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	85	GLU	-1	-0.867	-0.930	36.559	0.030	0.030	0.000	0.000	0.000	0.000
27	A	86	GLU	-1	-0.932	-0.971	39.645	0.014	0.014	0.000	0.000	0.000	0.000
28	A	87	LEU	0	-0.068	-0.035	36.591	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	88	LYS	1	0.928	0.971	35.592	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	89	GLY	0	-0.008	0.007	40.135	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	90	LYS	1	0.881	0.928	43.080	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	91	VAL	0	0.029	0.017	38.985	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	LYS	1	0.909	0.961	40.946	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	93	THR	0	-0.099	-0.045	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	94	ALA	0	0.021	0.008	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	95	ILE	0	-0.004	0.001	41.037	0.000	0.000	0.000	0.000	0.000	0.000
37	A	96	LYS	1	0.889	0.942	45.279	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	97	ASP	-1	-0.935	-0.948	48.653	0.010	0.010	0.000	0.000	0.000	0.000
39	A	98	VAL	0	-0.055	-0.010	44.881	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	99	THR	0	0.004	-0.005	48.157	0.001	0.001	0.000	0.000	0.000	0.000
41	A	100	GLU	-1	-0.914	-0.943	49.421	0.008	0.008	0.000	0.000	0.000	0.000
42	A	101	PRO	0	0.056	0.022	48.103	0.001	0.001	0.000	0.000	0.000	0.000
43	A	102	LEU	0	-0.008	-0.008	44.110	0.001	0.001	0.000	0.000	0.000	0.000
44	A	103	ASP	-1	-0.800	-0.903	44.160	0.009	0.009	0.000	0.000	0.000	0.000
45	A	104	GLN	0	-0.082	-0.060	43.664	0.001	0.001	0.000	0.000	0.000	0.000
46	A	105	LEU	0	-0.039	-0.020	41.943	0.002	0.002	0.000	0.000	0.000	0.000
47	A	106	GLU	-1	-0.831	-0.908	39.691	0.011	0.011	0.000	0.000	0.000	0.000
48	A	107	LEU	0	-0.044	-0.006	38.783	0.001	0.001	0.000	0.000	0.000	0.000
49	A	108	ILE	0	0.002	-0.001	37.428	0.002	0.002	0.000	0.000	0.000	0.000
50	A	109	ASP	-1	-0.837	-0.921	34.804	0.023	0.023	0.000	0.000	0.000	0.000
51	A	110	ASN	0	0.033	0.014	34.145	0.001	0.001	0.000	0.000	0.000	0.000
52	A	111	LEU	0	-0.018	-0.015	33.685	0.002	0.002	0.000	0.000	0.000	0.000
53	A	112	GLN	0	-0.039	-0.032	32.274	0.004	0.004	0.000	0.000	0.000	0.000
54	A	113	ARG	1	0.918	0.976	29.544	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	114	LEU	0	-0.073	-0.033	28.776	0.001	0.001	0.000	0.000	0.000	0.000
56	A	115	GLY	0	0.024	0.013	28.383	0.002	0.002	0.000	0.000	0.000	0.000
57	A	116	LEU	0	-0.041	-0.027	29.231	0.002	0.002	0.000	0.000	0.000	0.000
58	A	117	ALA	0	0.015	0.004	32.619	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	118	TYR	0	0.068	0.030	30.191	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	119	HIS	0	-0.027	-0.004	32.429	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	120	PHE	0	-0.106	-0.064	36.386	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	121	GLU	-1	-0.831	-0.902	35.721	0.039	0.039	0.000	0.000	0.000	0.000
63	A	122	PRO	0	-0.052	-0.037	39.408	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	123	GLU	-1	-0.846	-0.943	42.162	0.023	0.023	0.000	0.000	0.000	0.000
65	A	124	ILE	0	0.047	0.028	37.415	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	125	ARG	1	0.978	0.994	41.638	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	126	ASN	0	-0.084	-0.048	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	127	ILE	0	0.028	0.025	43.235	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	128	LEU	0	0.042	0.027	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	129	ARG	1	0.918	0.963	44.989	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	130	ASN	0	-0.076	-0.044	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	131	ILE	0	0.098	0.048	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	132	HIS	0	-0.034	-0.019	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	133	ASN	0	-0.104	-0.065	49.264	0.000	0.000	0.000	0.000	0.000	0.000
75	A	134	HIS	0	0.003	0.007	52.274	0.000	0.000	0.000	0.000	0.000	0.000
76	A	135	ASN	0	0.012	0.031	48.257	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	136	LYS	1	0.845	0.922	50.556	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	137	ASP	-1	-0.899	-0.943	54.783	0.010	0.010	0.000	0.000	0.000	0.000
79	A	138	TYR	0	-0.059	-0.026	56.874	0.000	0.000	0.000	0.000	0.000	0.000
80	A	139	ASN	0	-0.018	-0.024	57.566	0.000	0.000	0.000	0.000	0.000	0.000
81	A	140	TRP	0	-0.021	0.000	48.886	0.000	0.000	0.000	0.000	0.000	0.000
82	A	141	ARG	1	0.879	0.909	48.100	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	142	LYN	0	0.042	0.040	49.506	0.000	0.000	0.000	0.000	0.000	0.000
84	A	143	GLU	-1	-0.937	-0.966	50.871	0.003	0.003	0.000	0.000	0.000	0.000
85	A	144	ASN	0	0.030	0.010	46.153	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	145	LEU	0	0.053	0.028	42.682	0.001	0.001	0.000	0.000	0.000	0.000
87	A	146	TYR	0	-0.038	-0.043	38.858	0.001	0.001	0.000	0.000	0.000	0.000
88	A	147	ALA	0	0.000	0.000	42.303	0.001	0.001	0.000	0.000	0.000	0.000
89	A	148	THR	0	-0.046	-0.031	44.421	0.001	0.001	0.000	0.000	0.000	0.000
90	A	149	SER	0	0.009	-0.006	40.008	0.001	0.001	0.000	0.000	0.000	0.000
91	A	150	LEU	0	-0.020	0.003	38.245	0.002	0.002	0.000	0.000	0.000	0.000
92	A	151	GLU	-1	-0.784	-0.888	40.349	0.014	0.014	0.000	0.000	0.000	0.000
93	A	152	PHE	0	-0.011	-0.011	39.508	0.001	0.001	0.000	0.000	0.000	0.000
94	A	153	ARG	1	0.934	0.967	34.135	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	154	LEU	0	-0.013	0.006	36.768	0.002	0.002	0.000	0.000	0.000	0.000
96	A	155	LEU	0	0.009	-0.005	39.000	0.002	0.002	0.000	0.000	0.000	0.000
97	A	156	ARG	1	0.763	0.863	39.015	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	157	GLN	0	0.007	0.020	33.346	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	158	HIS	0	-0.103	-0.066	36.633	0.003	0.003	0.000	0.000	0.000	0.000
100	A	159	GLY	0	-0.018	-0.008	38.920	0.000	0.000	0.000	0.000	0.000	0.000
101	A	160	TYR	0	-0.054	-0.020	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	161	PRO	0	-0.020	-0.006	43.505	0.000	0.000	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.035	0.003	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	163	SER	0	0.020	0.025	45.158	0.001	0.001	0.000	0.000	0.000	0.000
105	A	164	GLN	0	0.167	0.061	44.583	0.000	0.000	0.000	0.000	0.000	0.000
106	A	165	GLU	-1	-0.905	-0.978	45.825	0.008	0.008	0.000	0.000	0.000	0.000
107	A	166	VAL	0	-0.115	-0.039	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	167	PHE	0	0.011	-0.018	42.079	0.000	0.000	0.000	0.000	0.000	0.000
109	A	168	SER	0	-0.013	0.002	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	169	GLY	0	0.026	0.019	50.192	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	170	PHE	0	-0.061	-0.023	47.261	0.000	0.000	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.915	0.966	47.085	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	172	ASP	-1	-0.837	-0.923	49.492	0.001	0.001	0.000	0.000	0.000	0.000
114	A	173	ASP	-1	-0.957	-0.986	51.048	0.004	0.004	0.000	0.000	0.000	0.000
115	A	174	LYS	1	0.827	0.918	52.192	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	175	VAL	0	-0.049	-0.031	49.679	0.000	0.000	0.000	0.000	0.000	0.000
117	A	176	GLY	0	0.069	0.053	47.312	0.000	0.000	0.000	0.000	0.000	0.000
118	A	177	PHE	0	-0.037	-0.021	44.158	0.000	0.000	0.000	0.000	0.000	0.000
119	A	178	ILE	0	-0.010	0.008	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	179	CYS	0	-0.049	-0.041	44.078	0.001	0.001	0.000	0.000	0.000	0.000
121	A	180	ASP	-1	-0.881	-0.936	44.515	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	181	ASP	-1	-0.875	-0.938	43.558	0.001	0.001	0.000	0.000	0.000	0.000
123	A	182	PHE	0	0.033	0.007	33.918	0.001	0.001	0.000	0.000	0.000	0.000
124	A	183	LYS	1	0.945	0.987	38.645	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	184	GLY	0	0.018	-0.004	39.327	0.002	0.002	0.000	0.000	0.000	0.000
126	A	185	ILE	0	0.005	0.010	37.660	0.001	0.001	0.000	0.000	0.000	0.000
127	A	186	LEU	0	-0.022	-0.009	32.314	0.001	0.001	0.000	0.000	0.000	0.000
128	A	187	SER	0	-0.035	-0.021	35.500	0.003	0.003	0.000	0.000	0.000	0.000
129	A	188	LEU	0	0.032	0.016	37.535	0.002	0.002	0.000	0.000	0.000	0.000
130	A	189	HIS	0	-0.002	-0.010	31.808	0.002	0.002	0.000	0.000	0.000	0.000
131	A	190	GLU	-1	-0.824	-0.909	31.023	0.022	0.022	0.000	0.000	0.000	0.000
132	A	191	ALA	0	-0.043	-0.019	34.111	0.003	0.003	0.000	0.000	0.000	0.000
133	A	192	SER	0	-0.059	-0.027	35.210	0.001	0.001	0.000	0.000	0.000	0.000
134	A	193	TYR	0	0.045	0.027	30.041	0.001	0.001	0.000	0.000	0.000	0.000
135	A	194	TYR	0	-0.027	-0.021	32.972	0.002	0.002	0.000	0.000	0.000	0.000
136	A	195	SER	0	-0.036	-0.017	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	196	LEU	0	-0.012	0.009	37.394	0.002	0.002	0.000	0.000	0.000	0.000
138	A	197	GLU	-1	-0.802	-0.907	38.863	0.020	0.020	0.000	0.000	0.000	0.000
139	A	198	GLY	0	-0.031	-0.008	40.478	0.000	0.000	0.000	0.000	0.000	0.000
140	A	199	GLU	-1	-0.800	-0.875	41.971	0.016	0.016	0.000	0.000	0.000	0.000
141	A	200	SER	0	-0.010	-0.012	42.489	0.000	0.000	0.000	0.000	0.000	0.000
142	A	201	ILE	0	0.020	0.013	44.087	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	202	MET	0	0.014	0.020	39.847	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	203	GLU	-1	-0.754	-0.846	37.790	0.011	0.011	0.000	0.000	0.000	0.000
145	A	204	GLU	-1	-0.884	-0.951	39.472	0.003	0.003	0.000	0.000	0.000	0.000
146	A	205	ALA	0	0.017	0.008	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	206	TRP	0	-0.009	-0.008	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	207	GLN	0	-0.041	-0.017	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	208	PHE	0	-0.023	-0.007	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	209	THR	0	-0.005	-0.015	36.576	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	210	SER	0	-0.013	-0.017	33.067	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	211	LYS	1	0.913	0.960	34.251	0.004	0.004	0.000	0.000	0.000	0.000
153	A	212	HIS	0	0.044	0.017	36.491	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	213	LEU	0	0.003	-0.023	32.434	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	214	LYS	1	0.933	0.966	29.203	0.010	0.010	0.000	0.000	0.000	0.000
156	A	215	GLU	-1	-0.917	-0.961	32.958	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	216	MET	0	-0.057	-0.010	33.648	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	217	MET	0	-0.069	-0.018	27.541	0.000	0.000	0.000	0.000	0.000	0.000
159	A	218	ILE	0	-0.045	-0.002	31.530	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	226	ASP	-1	-0.906	-0.963	35.960	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	227	VAL	0	0.016	-0.002	31.954	0.000	0.000	0.000	0.000	0.000	0.000
162	A	228	PHE	0	-0.029	-0.015	30.348	0.000	0.000	0.000	0.000	0.000	0.000
163	A	229	VAL	0	0.033	0.028	32.093	0.002	0.002	0.000	0.000	0.000	0.000
164	A	230	ALA	0	0.068	0.032	31.191	0.001	0.001	0.000	0.000	0.000	0.000
165	A	231	GLU	-1	-0.867	-0.925	26.235	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	232	GLN	0	-0.026	-0.032	28.062	0.001	0.001	0.000	0.000	0.000	0.000
167	A	233	ALA	0	0.033	0.017	29.892	0.003	0.003	0.000	0.000	0.000	0.000
168	A	234	LYS	1	0.962	0.979	22.041	0.025	0.025	0.000	0.000	0.000	0.000
169	A	235	ARG	1	0.865	0.935	22.777	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	236	ALA	0	-0.009	0.000	26.000	0.004	0.004	0.000	0.000	0.000	0.000
171	A	237	LEU	0	-0.059	-0.027	27.875	0.002	0.002	0.000	0.000	0.000	0.000
172	A	238	GLU	-1	-0.975	-0.970	21.996	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	239	LEU	0	-0.028	-0.026	21.018	0.007	0.007	0.000	0.000	0.000	0.000
174	A	240	PRO	0	0.050	0.040	24.745	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	241	LEU	0	-0.045	-0.052	27.145	0.006	0.006	0.000	0.000	0.000	0.000
176	A	242	HIS	0	-0.046	-0.019	28.522	0.005	0.005	0.000	0.000	0.000	0.000
177	A	243	TRP	0	0.008	0.001	25.004	0.004	0.004	0.000	0.000	0.000	0.000
178	A	244	LYS	1	0.885	0.965	23.549	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	245	ALA	0	0.077	0.036	22.886	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	246	PRO	0	0.005	0.011	24.462	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	247	MET	0	0.016	-0.005	23.287	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	248	LEU	0	-0.021	0.009	18.553	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	249	GLU	-1	-0.884	-0.955	21.139	0.023	0.023	0.000	0.000	0.000	0.000
184	A	250	ALA	0	0.062	0.037	23.734	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	251	ARG	1	0.797	0.871	19.383	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	252	TRP	0	-0.057	-0.045	23.348	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	253	PHE	0	0.043	0.013	24.966	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	254	ILE	0	0.016	0.009	26.798	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	255	HIS	0	-0.075	-0.037	25.189	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	256	VAL	0	-0.019	-0.008	28.795	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	257	TYR	0	-0.009	0.000	31.172	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	258	GLU	-1	-0.807	-0.909	30.646	0.002	0.002	0.000	0.000	0.000	0.000
193	A	259	LYS	1	0.897	0.948	30.170	0.007	0.007	0.000	0.000	0.000	0.000
194	A	260	ARG	1	0.882	0.944	35.136	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	261	GLU	-1	-0.941	-0.972	37.986	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	262	ASP	-1	-0.930	-0.960	40.964	0.006	0.006	0.000	0.000	0.000	0.000
197	A	263	LYS	1	0.842	0.951	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	264	ASN	0	0.044	0.019	39.577	0.000	0.000	0.000	0.000	0.000	0.000
199	A	265	HIS	0	0.024	-0.018	38.777	0.000	0.000	0.000	0.000	0.000	0.000
200	A	266	LEU	0	0.009	-0.005	38.137	0.001	0.001	0.000	0.000	0.000	0.000
201	A	267	LEU	0	0.001	0.011	36.079	0.002	0.002	0.000	0.000	0.000	0.000
202	A	268	LEU	0	0.032	0.017	32.259	0.002	0.002	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.869	-0.923	33.145	0.015	0.015	0.000	0.000	0.000	0.000
204	A	270	LEU	0	0.008	-0.002	33.421	0.001	0.001	0.000	0.000	0.000	0.000
205	A	271	ALA	0	0.019	0.013	30.801	0.003	0.003	0.000	0.000	0.000	0.000
206	A	272	LYS	1	0.858	0.916	28.711	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	273	LEU	0	-0.021	0.004	28.382	0.003	0.003	0.000	0.000	0.000	0.000
208	A	274	GLU	-1	-0.859	-0.927	29.378	0.044	0.044	0.000	0.000	0.000	0.000
209	A	275	PHE	0	0.010	0.017	21.309	0.006	0.006	0.000	0.000	0.000	0.000
210	A	276	ASN	0	-0.003	-0.008	24.586	0.008	0.008	0.000	0.000	0.000	0.000
211	A	277	THR	0	-0.045	-0.058	25.062	0.003	0.003	0.000	0.000	0.000	0.000
212	A	278	LEU	0	-0.002	-0.007	24.470	0.004	0.004	0.000	0.000	0.000	0.000
213	A	279	GLN	0	-0.038	-0.029	19.623	0.001	0.001	0.000	0.000	0.000	0.000
214	A	280	ALA	0	-0.038	-0.017	21.363	0.009	0.009	0.000	0.000	0.000	0.000
215	A	281	ILE	0	-0.020	-0.009	23.215	0.002	0.002	0.000	0.000	0.000	0.000
216	A	282	TYR	0	-0.018	-0.056	19.301	0.008	0.008	0.000	0.000	0.000	0.000
217	A	283	GLN	0	-0.022	-0.018	18.117	0.008	0.008	0.000	0.000	0.000	0.000
218	A	284	GLU	-1	-0.846	-0.905	19.462	0.078	0.078	0.000	0.000	0.000	0.000
219	A	285	GLU	-1	-0.787	-0.876	20.896	0.123	0.123	0.000	0.000	0.000	0.000
220	A	286	LEU	0	-0.006	-0.008	14.477	0.015	0.015	0.000	0.000	0.000	0.000
221	A	287	LYS	1	0.778	0.895	17.027	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	288	ASP	-1	-0.864	-0.932	18.861	0.118	0.118	0.000	0.000	0.000	0.000
223	A	289	ILE	0	-0.019	-0.023	16.135	0.006	0.006	0.000	0.000	0.000	0.000
224	A	290	SER	0	-0.004	-0.023	14.302	0.027	0.027	0.000	0.000	0.000	0.000
225	A	291	GLY	0	-0.034	-0.019	15.810	0.004	0.004	0.000	0.000	0.000	0.000
226	A	292	TRP	0	0.046	0.033	17.470	0.000	0.000	0.000	0.000	0.000	0.000
227	A	293	TRP	0	0.036	0.001	11.069	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	294	LYS	1	0.945	0.969	14.834	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	295	ASP	-1	-0.935	-0.958	15.719	0.100	0.100	0.000	0.000	0.000	0.000
230	A	296	THR	0	-0.118	-0.052	16.601	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	297	GLY	0	0.013	0.001	15.572	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	298	LEU	0	-0.011	-0.014	14.173	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	299	GLY	0	-0.037	-0.012	10.930	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	300	GLU	-1	-0.950	-0.967	11.202	0.165	0.165	0.000	0.000	0.000	0.000
235	A	301	LYS	1	0.843	0.912	13.918	-0.108	-0.108	0.000	0.000	0.000	0.000
236	A	302	LEU	0	-0.016	0.001	13.525	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	303	SER	0	0.024	0.015	11.149	0.022	0.022	0.000	0.000	0.000	0.000
238	A	304	PHE	0	0.000	-0.005	9.290	0.014	0.014	0.000	0.000	0.000	0.000
239	A	305	ALA	0	0.045	0.034	8.584	0.026	0.026	0.000	0.000	0.000	0.000
240	A	306	ARG	1	0.900	0.955	3.849	-0.601	-0.360	0.000	-0.023	-0.217	0.000
241	A	307	ASN	0	0.030	0.009	6.034	0.045	0.045	0.000	0.000	0.000	0.000
242	A	308	ARG	1	1.031	1.004	4.949	-1.252	-1.252	0.000	0.000	0.000	0.000
243	A	309	LEU	0	0.045	0.057	7.658	-0.165	-0.165	0.000	0.000	0.000	0.000
244	A	310	VAL	0	0.049	0.024	9.236	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	311	ALA	0	-0.022	-0.014	8.139	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	312	SER	0	0.024	-0.005	10.166	-0.140	-0.140	0.000	0.000	0.000	0.000
247	A	313	PHE	0	0.015	0.007	12.793	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	314	LEU	0	-0.013	0.001	12.207	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	315	TRP	0	0.036	0.016	12.780	-0.075	-0.075	0.000	0.000	0.000	0.000
250	A	316	SER	0	-0.043	-0.014	16.561	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	317	MET	0	-0.031	-0.018	17.733	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	318	GLY	0	-0.029	-0.019	19.068	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	319	ILE	0	-0.037	-0.015	20.093	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	320	ALA	0	0.032	0.005	22.774	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	321	PHE	0	0.043	0.047	23.580	0.006	0.006	0.000	0.000	0.000	0.000
256	A	322	GLU	-1	-0.842	-0.897	24.569	0.070	0.070	0.000	0.000	0.000	0.000
257	A	323	PRO	0	0.021	0.007	27.281	0.006	0.006	0.000	0.000	0.000	0.000
258	A	324	GLN	0	-0.034	-0.011	28.341	0.002	0.002	0.000	0.000	0.000	0.000
259	A	325	PHE	0	-0.014	-0.006	26.534	0.000	0.000	0.000	0.000	0.000	0.000
260	A	326	ALA	0	0.049	0.036	24.829	0.009	0.009	0.000	0.000	0.000	0.000
261	A	327	TYR	0	-0.013	-0.012	24.203	0.011	0.011	0.000	0.000	0.000	0.000
262	A	328	CYS	0	0.020	0.018	24.669	0.009	0.009	0.000	0.000	0.000	0.000
263	A	329	ARG	1	0.799	0.850	20.754	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	330	ARG	1	0.872	0.961	19.960	-0.101	-0.101	0.000	0.000	0.000	0.000
265	A	331	VAL	0	-0.007	-0.006	20.064	0.017	0.017	0.000	0.000	0.000	0.000
266	A	332	LEU	0	0.035	0.022	19.756	0.012	0.012	0.000	0.000	0.000	0.000
267	A	333	THR	0	0.002	-0.014	14.781	0.030	0.030	0.000	0.000	0.000	0.000
268	A	334	ILE	0	-0.020	-0.006	15.560	0.037	0.037	0.000	0.000	0.000	0.000
269	A	335	SER	0	-0.026	-0.020	16.876	0.001	0.001	0.000	0.000	0.000	0.000
270	A	336	ILE	0	0.026	0.007	13.363	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	337	ALA	0	0.006	0.012	12.260	0.026	0.026	0.000	0.000	0.000	0.000
272	A	338	LEU	0	-0.012	-0.016	13.038	0.001	0.001	0.000	0.000	0.000	0.000
273	A	339	ILE	0	0.004	0.009	15.151	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	340	THR	0	-0.062	-0.019	10.262	0.017	0.017	0.000	0.000	0.000	0.000
275	A	341	VAL	0	0.009	0.007	11.803	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	342	ILE	0	-0.032	-0.042	13.270	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	343	ASP	-1	-0.911	-0.960	13.839	0.120	0.120	0.000	0.000	0.000	0.000
278	A	344	ASP	-1	-0.842	-0.917	10.326	0.156	0.156	0.000	0.000	0.000	0.000
279	A	345	ILE	0	-0.104	-0.067	13.759	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	346	TYR	0	-0.042	-0.061	17.019	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	347	ASP	-1	-0.927	-0.941	15.445	0.022	0.022	0.000	0.000	0.000	0.000
282	A	348	VAL	0	-0.047	-0.012	13.266	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	349	TYR	0	-0.076	-0.051	12.008	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	350	GLY	0	-0.022	0.006	17.799	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	351	THR	0	-0.018	-0.013	21.100	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	352	LEU	0	0.075	0.017	24.487	0.004	0.004	0.000	0.000	0.000	0.000
287	A	353	ASP	-1	-0.904	-0.945	26.775	0.026	0.026	0.000	0.000	0.000	0.000
288	A	354	GLU	-1	-0.886	-0.945	23.597	0.041	0.041	0.000	0.000	0.000	0.000
289	A	355	LEU	0	0.007	0.018	21.177	0.005	0.005	0.000	0.000	0.000	0.000
290	A	356	GLU	-1	-0.864	-0.919	24.981	0.038	0.038	0.000	0.000	0.000	0.000
291	A	357	ILE	0	-0.054	-0.025	28.010	0.001	0.001	0.000	0.000	0.000	0.000
292	A	358	PHE	0	0.002	-0.018	21.453	0.002	0.002	0.000	0.000	0.000	0.000
293	A	359	THR	0	0.027	-0.006	26.002	0.004	0.004	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.840	-0.890	27.368	0.040	0.040	0.000	0.000	0.000	0.000
295	A	361	ALA	0	-0.041	-0.022	27.587	0.000	0.000	0.000	0.000	0.000	0.000
296	A	362	VAL	0	-0.013	-0.009	24.847	0.001	0.001	0.000	0.000	0.000	0.000
297	A	363	ALA	0	-0.003	-0.001	28.100	0.000	0.000	0.000	0.000	0.000	0.000
298	A	364	ARG	1	0.777	0.859	31.383	-0.039	-0.039	0.000	0.000	0.000	0.000
299	A	365	TRP	0	-0.027	-0.001	26.294	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	366	ASP	-1	-0.858	-0.917	31.536	0.041	0.041	0.000	0.000	0.000	0.000
301	A	367	ILE	0	0.054	0.020	28.654	0.000	0.000	0.000	0.000	0.000	0.000
302	A	368	ASN	0	-0.018	-0.013	31.346	0.000	0.000	0.000	0.000	0.000	0.000
303	A	369	TYR	0	-0.029	-0.032	32.082	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	370	ALA	0	0.031	0.021	28.039	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	371	LEU	0	-0.030	-0.024	27.879	0.000	0.000	0.000	0.000	0.000	0.000
306	A	372	LYS	1	0.864	0.943	30.172	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	373	HIS	0	-0.035	-0.033	31.635	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	374	LEU	0	-0.005	0.031	25.045	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	375	PRO	0	0.066	0.026	24.192	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	376	GLY	0	-0.015	-0.013	24.692	0.005	0.005	0.000	0.000	0.000	0.000
311	A	377	TYR	0	-0.027	-0.029	18.475	0.007	0.007	0.000	0.000	0.000	0.000
312	A	378	MET	0	0.067	0.048	19.648	0.009	0.009	0.000	0.000	0.000	0.000
313	A	379	LYS	1	0.867	0.955	21.720	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	380	MET	0	0.003	0.008	18.861	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	381	CYS	0	0.036	0.036	17.762	0.008	0.008	0.000	0.000	0.000	0.000
316	A	382	PHE	0	0.042	0.018	19.457	0.004	0.004	0.000	0.000	0.000	0.000
317	A	383	LEU	0	-0.040	-0.029	22.877	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	384	ALA	0	0.001	0.001	19.667	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	385	LEU	0	0.031	0.021	20.960	0.002	0.002	0.000	0.000	0.000	0.000
320	A	386	TYR	0	-0.065	-0.025	22.151	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	387	ASN	0	0.029	-0.010	24.951	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	388	PHE	0	-0.008	0.019	21.493	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	389	VAL	0	0.025	0.009	24.078	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	390	ASN	0	0.008	-0.007	26.212	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	391	GLU	-1	-0.944	-0.972	26.720	0.070	0.070	0.000	0.000	0.000	0.000
326	A	392	PHE	0	-0.029	-0.011	26.043	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	393	ALA	0	0.021	-0.009	28.053	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	394	TYR	0	-0.007	0.004	31.353	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	395	TYR	0	-0.040	-0.022	30.013	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	396	VAL	0	0.001	-0.005	30.900	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	397	LEU	0	0.012	0.023	33.541	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	398	LYS	1	0.931	0.961	34.562	-0.055	-0.055	0.000	0.000	0.000	0.000
333	A	399	GLN	0	-0.068	-0.028	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	400	GLN	0	-0.045	-0.042	34.727	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	401	ASP	-1	-0.957	-0.961	38.792	0.036	0.036	0.000	0.000	0.000	0.000
336	A	402	PHE	0	-0.032	-0.011	36.346	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	403	ASP	-1	-0.906	-0.956	36.594	0.051	0.051	0.000	0.000	0.000	0.000
338	A	404	MET	0	-0.002	0.008	29.482	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	405	LEU	0	0.038	0.020	30.888	0.003	0.003	0.000	0.000	0.000	0.000
340	A	406	LEU	0	-0.038	-0.042	32.146	0.002	0.002	0.000	0.000	0.000	0.000
341	A	407	SER	0	0.033	0.009	32.893	0.000	0.000	0.000	0.000	0.000	0.000
342	A	408	ILE	0	-0.010	0.004	25.727	0.003	0.003	0.000	0.000	0.000	0.000
343	A	409	LYS	1	0.943	0.972	28.035	-0.049	-0.049	0.000	0.000	0.000	0.000
344	A	410	HIS	0	-0.009	0.010	28.981	0.001	0.001	0.000	0.000	0.000	0.000
345	A	411	ALA	0	0.024	0.014	27.170	0.000	0.000	0.000	0.000	0.000	0.000
346	A	412	TRP	0	-0.017	-0.018	19.343	0.004	0.004	0.000	0.000	0.000	0.000
347	A	413	LEU	0	-0.017	0.001	25.128	0.001	0.001	0.000	0.000	0.000	0.000
348	A	414	GLY	0	0.023	0.017	27.231	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	415	LEU	0	-0.007	0.006	19.686	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	416	ILE	0	-0.021	-0.011	21.579	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	417	GLN	0	-0.013	-0.027	24.128	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	418	ALA	0	0.012	0.017	24.661	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	419	TYR	0	0.058	0.018	17.646	0.000	0.000	0.000	0.000	0.000	0.000
354	A	420	LEU	0	-0.038	-0.007	22.900	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	421	VAL	0	-0.039	-0.011	25.620	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	422	GLU	-1	-0.842	-0.908	21.323	0.054	0.054	0.000	0.000	0.000	0.000
357	A	423	ALA	0	0.059	0.035	23.132	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	424	LYS	1	0.851	0.916	24.217	-0.037	-0.037	0.000	0.000	0.000	0.000
359	A	425	TRP	0	-0.003	-0.008	26.014	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	426	TYR	0	0.055	0.030	21.484	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	427	HIS	0	-0.023	-0.011	25.050	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	428	SER	0	-0.091	-0.052	27.254	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	429	LYS	1	0.831	0.935	24.385	0.004	0.004	0.000	0.000	0.000	0.000
364	A	430	TYR	0	-0.092	-0.037	28.356	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	431	THR	0	0.013	0.001	27.721	0.000	0.000	0.000	0.000	0.000	0.000
366	A	432	PRO	0	-0.049	0.005	27.498	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	433	LYS	1	0.942	0.960	29.759	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	434	LEU	0	0.060	0.031	27.327	0.003	0.003	0.000	0.000	0.000	0.000
369	A	435	GLU	-1	-0.901	-0.956	29.589	0.029	0.029	0.000	0.000	0.000	0.000
370	A	436	GLU	-1	-0.873	-0.937	31.262	0.021	0.021	0.000	0.000	0.000	0.000
371	A	437	TYR	0	-0.049	-0.064	21.612	0.003	0.003	0.000	0.000	0.000	0.000
372	A	438	LEU	0	-0.005	-0.014	25.885	0.006	0.006	0.000	0.000	0.000	0.000
373	A	439	GLU	-1	-0.928	-0.963	27.988	0.040	0.040	0.000	0.000	0.000	0.000
374	A	440	ASN	0	-0.013	-0.004	25.652	0.004	0.004	0.000	0.000	0.000	0.000
375	A	441	GLY	0	0.027	0.008	24.097	0.006	0.006	0.000	0.000	0.000	0.000
376	A	442	LEU	0	-0.019	-0.006	23.702	0.010	0.010	0.000	0.000	0.000	0.000
377	A	443	VAL	0	-0.006	-0.021	25.464	0.007	0.007	0.000	0.000	0.000	0.000
378	A	444	SER	0	-0.010	-0.011	21.683	0.011	0.011	0.000	0.000	0.000	0.000
379	A	445	ILE	0	-0.028	0.012	18.280	0.010	0.010	0.000	0.000	0.000	0.000
380	A	446	THR	0	-0.035	-0.028	18.420	0.023	0.023	0.000	0.000	0.000	0.000
381	A	447	GLY	0	0.027	0.022	21.549	0.002	0.002	0.000	0.000	0.000	0.000
382	A	448	PRO	0	0.025	0.004	24.016	0.001	0.001	0.000	0.000	0.000	0.000
383	A	449	LEU	0	0.005	0.011	21.310	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	450	ILE	0	0.048	0.015	19.388	0.000	0.000	0.000	0.000	0.000	0.000
385	A	451	ILE	0	-0.001	0.025	23.306	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	452	THR	0	-0.008	-0.001	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	453	ILE	0	-0.005	-0.006	22.258	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	454	SER	0	-0.019	-0.028	24.719	0.001	0.001	0.000	0.000	0.000	0.000
389	A	455	TYR	0	-0.042	-0.032	26.403	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	456	LEU	0	-0.003	-0.014	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	457	SER	0	-0.065	-0.043	26.245	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	458	GLY	0	0.008	0.001	28.439	0.001	0.001	0.000	0.000	0.000	0.000
393	A	459	THR	0	-0.030	-0.009	29.633	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	460	ASN	0	-0.022	0.002	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	461	PRO	0	-0.052	-0.024	36.185	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	462	ILE	0	0.024	0.002	33.286	0.000	0.000	0.000	0.000	0.000	0.000
397	A	463	ILE	0	-0.036	-0.006	37.009	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	464	LYS	1	0.938	0.966	38.656	-0.034	-0.034	0.000	0.000	0.000	0.000
399	A	465	LYS	1	0.946	0.959	39.788	-0.030	-0.030	0.000	0.000	0.000	0.000
400	A	466	GLU	-1	-0.715	-0.818	35.957	0.047	0.047	0.000	0.000	0.000	0.000
401	A	467	LEU	0	0.014	0.001	33.286	0.002	0.002	0.000	0.000	0.000	0.000
402	A	468	GLU	-1	-0.856	-0.947	35.779	0.036	0.036	0.000	0.000	0.000	0.000
403	A	469	PHE	0	-0.015	-0.008	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	470	LEU	0	0.000	-0.001	31.120	0.000	0.000	0.000	0.000	0.000	0.000
405	A	471	GLU	-1	-0.877	-0.934	33.388	0.052	0.052	0.000	0.000	0.000	0.000
406	A	472	SER	0	-0.134	-0.054	34.826	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	473	ASN	0	-0.042	-0.018	32.409	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	474	PRO	0	0.041	0.036	33.423	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	475	ASP	-1	-0.828	-0.928	34.126	0.035	0.035	0.000	0.000	0.000	0.000
410	A	476	ILE	0	-0.022	-0.012	32.315	0.001	0.001	0.000	0.000	0.000	0.000
411	A	477	VAL	0	0.035	0.008	28.901	0.003	0.003	0.000	0.000	0.000	0.000
412	A	478	HIS	0	0.045	0.048	29.480	0.003	0.003	0.000	0.000	0.000	0.000
413	A	479	TRP	0	0.050	-0.004	30.065	0.001	0.001	0.000	0.000	0.000	0.000
414	A	480	SER	0	0.005	-0.001	27.540	0.001	0.001	0.000	0.000	0.000	0.000
415	A	481	SER	0	-0.027	-0.015	25.409	0.008	0.008	0.000	0.000	0.000	0.000
416	A	482	LYS	1	0.862	0.927	24.968	-0.030	-0.030	0.000	0.000	0.000	0.000
417	A	483	ILE	0	-0.014	0.003	24.676	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	484	PHE	0	0.008	0.002	18.219	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	485	ARG	1	0.852	0.914	18.599	-0.067	-0.067	0.000	0.000	0.000	0.000
420	A	486	LEU	0	-0.023	-0.016	21.226	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	487	GLN	0	0.015	-0.016	19.225	-0.010	-0.010	0.000	0.000	0.000	0.000
422	A	488	ASP	-1	-0.930	-0.953	15.633	0.126	0.126	0.000	0.000	0.000	0.000
423	A	489	ASP	-1	-0.615	-0.763	16.867	0.035	0.035	0.000	0.000	0.000	0.000
424	A	490	LEU	0	-0.072	-0.036	18.776	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	491	GLY	0	-0.005	-0.002	15.160	-0.013	-0.013	0.000	0.000	0.000	0.000
426	A	492	THR	0	0.021	0.013	14.464	-0.019	-0.019	0.000	0.000	0.000	0.000
427	A	493	SER	0	0.012	0.016	13.976	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	494	SER	0	0.030	-0.030	16.019	0.004	0.004	0.000	0.000	0.000	0.000
429	A	495	ASP	-1	-0.929	-0.949	15.761	-0.122	-0.122	0.000	0.000	0.000	0.000
430	A	496	GLU	-1	-0.887	-0.958	13.260	-0.081	-0.081	0.000	0.000	0.000	0.000
431	A	497	ILE	0	-0.078	-0.021	17.321	0.012	0.012	0.000	0.000	0.000	0.000
432	A	498	GLN	0	-0.068	-0.042	20.533	0.008	0.008	0.000	0.000	0.000	0.000
433	A	499	ARG	1	0.822	0.917	16.329	0.108	0.108	0.000	0.000	0.000	0.000
434	A	500	GLY	0	0.003	-0.004	20.402	0.004	0.004	0.000	0.000	0.000	0.000
435	A	501	ASP	-1	-0.931	-0.959	19.999	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	502	VAL	0	0.026	0.016	17.811	0.006	0.006	0.000	0.000	0.000	0.000
437	A	503	PRO	0	-0.063	-0.031	20.587	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	504	LYS	1	1.007	1.007	15.915	-0.040	-0.040	0.000	0.000	0.000	0.000
439	A	505	SER	0	-0.012	-0.034	22.282	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	506	ILE	0	-0.008	-0.003	20.763	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	507	GLN	0	0.079	0.034	20.316	0.002	0.002	0.000	0.000	0.000	0.000
442	A	508	CYS	0	-0.006	0.004	25.230	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	509	TYR	0	-0.022	-0.050	27.386	0.000	0.000	0.000	0.000	0.000	0.000
444	A	510	MET	0	-0.041	-0.013	26.180	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	511	HIS	0	-0.026	-0.004	29.164	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	512	GLU	-1	-0.918	-0.957	30.998	0.009	0.009	0.000	0.000	0.000	0.000
447	A	513	THR	0	-0.059	-0.036	32.301	0.000	0.000	0.000	0.000	0.000	0.000
448	A	514	GLY	0	-0.036	-0.011	33.290	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	515	ALA	0	-0.042	-0.011	31.243	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	516	SER	0	0.035	0.004	29.440	0.000	0.000	0.000	0.000	0.000	0.000
451	A	517	GLU	-1	-0.690	-0.844	21.700	-0.041	-0.041	0.000	0.000	0.000	0.000
452	A	518	GLU	-1	-0.977	-0.985	25.934	-0.025	-0.025	0.000	0.000	0.000	0.000
453	A	519	VAL	0	0.005	-0.004	26.930	0.003	0.003	0.000	0.000	0.000	0.000
454	A	520	ALA	0	0.008	0.007	26.657	0.003	0.003	0.000	0.000	0.000	0.000
455	A	521	ARG	1	0.802	0.884	18.797	0.032	0.032	0.000	0.000	0.000	0.000
456	A	522	GLU	-1	-0.908	-0.951	25.456	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	523	HIS	0	0.034	0.047	28.274	0.004	0.004	0.000	0.000	0.000	0.000
458	A	524	ILE	0	0.020	0.010	24.428	0.003	0.003	0.000	0.000	0.000	0.000
459	A	525	LYS	1	0.928	0.958	23.092	0.010	0.010	0.000	0.000	0.000	0.000
460	A	526	ASP	-1	-0.908	-0.952	26.936	0.014	0.014	0.000	0.000	0.000	0.000
461	A	527	MET	0	-0.003	-0.006	29.208	0.003	0.003	0.000	0.000	0.000	0.000
462	A	528	MET	0	-0.031	0.016	23.279	0.005	0.005	0.000	0.000	0.000	0.000
463	A	529	ARG	1	0.855	0.925	28.473	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	530	GLN	0	-0.027	-0.006	30.847	0.002	0.002	0.000	0.000	0.000	0.000
465	A	531	MET	0	-0.025	-0.012	29.878	0.002	0.002	0.000	0.000	0.000	0.000
466	A	532	TRP	0	0.001	-0.021	26.468	0.001	0.001	0.000	0.000	0.000	0.000
467	A	533	LYS	1	0.783	0.898	31.769	-0.016	-0.016	0.000	0.000	0.000	0.000
468	A	534	LYS	1	0.861	0.925	34.944	-0.024	-0.024	0.000	0.000	0.000	0.000
469	A	535	VAL	0	0.018	0.012	30.650	0.000	0.000	0.000	0.000	0.000	0.000
470	A	536	ASN	0	0.007	0.011	33.921	0.004	0.004	0.000	0.000	0.000	0.000
471	A	537	ALA	0	-0.010	-0.006	35.887	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	538	TYR	0	-0.010	-0.016	35.353	0.000	0.000	0.000	0.000	0.000	0.000
473	A	539	THR	0	-0.020	-0.007	34.465	0.002	0.002	0.000	0.000	0.000	0.000
474	A	540	ALA	0	-0.084	-0.042	36.762	0.000	0.000	0.000	0.000	0.000	0.000
475	A	541	ASP	-1	-0.873	-0.925	40.088	0.026	0.026	0.000	0.000	0.000	0.000
476	A	542	LYS	1	0.869	0.910	41.714	-0.024	-0.024	0.000	0.000	0.000	0.000
477	A	543	ASP	-1	-0.943	-0.949	43.751	0.024	0.024	0.000	0.000	0.000	0.000
478	A	544	SER	0	-0.046	-0.005	39.548	0.001	0.001	0.000	0.000	0.000	0.000
479	A	545	PRO	0	-0.051	-0.046	39.525	0.000	0.000	0.000	0.000	0.000	0.000
480	A	546	LEU	0	-0.037	-0.002	33.668	0.001	0.001	0.000	0.000	0.000	0.000
481	A	547	THR	0	0.022	0.008	36.304	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	548	ARG	1	0.930	0.951	35.845	-0.034	-0.034	0.000	0.000	0.000	0.000
483	A	549	THR	0	-0.023	-0.006	33.424	0.003	0.003	0.000	0.000	0.000	0.000
484	A	550	THR	0	0.023	0.005	31.728	0.005	0.005	0.000	0.000	0.000	0.000
485	A	551	ALA	0	0.009	-0.001	30.892	0.005	0.005	0.000	0.000	0.000	0.000
486	A	552	GLU	-1	-0.863	-0.938	29.864	0.059	0.059	0.000	0.000	0.000	0.000
487	A	553	PHE	0	-0.001	0.016	26.811	0.006	0.006	0.000	0.000	0.000	0.000
488	A	554	LEU	0	-0.025	-0.005	25.852	0.008	0.008	0.000	0.000	0.000	0.000
489	A	555	LEU	0	0.014	-0.006	26.095	0.004	0.004	0.000	0.000	0.000	0.000
490	A	556	ASN	0	0.000	0.007	24.125	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	557	LEU	0	-0.006	0.017	20.111	0.010	0.010	0.000	0.000	0.000	0.000
492	A	558	VAL	0	-0.015	-0.003	21.243	0.009	0.009	0.000	0.000	0.000	0.000
493	A	559	ARG	1	0.807	0.898	22.094	-0.058	-0.058	0.000	0.000	0.000	0.000
494	A	560	MET	0	-0.044	-0.003	15.662	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	561	SER	0	-0.025	-0.007	17.574	0.010	0.010	0.000	0.000	0.000	0.000
496	A	562	HIS	0	0.013	-0.008	17.994	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	563	PHE	0	-0.014	-0.017	15.632	-0.013	-0.013	0.000	0.000	0.000	0.000
498	A	564	MET	0	-0.034	-0.040	11.064	-0.012	-0.012	0.000	0.000	0.000	0.000
499	A	565	TYR	0	-0.034	0.013	13.685	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	566	LEU	0	0.007	0.009	15.412	-0.019	-0.019	0.000	0.000	0.000	0.000
501	A	567	HIS	1	0.806	0.907	13.116	-0.080	-0.080	0.000	0.000	0.000	0.000
502	A	568	GLY	0	0.045	0.021	10.130	0.058	0.058	0.000	0.000	0.000	0.000
503	A	569	ASP	-1	-0.952	-0.971	7.267	0.153	0.153	0.000	0.000	0.000	0.000
504	A	570	GLY	0	0.035	0.028	8.513	-0.114	-0.114	0.000	0.000	0.000	0.000
505	A	571	HIS	0	-0.016	-0.034	11.778	-0.013	-0.013	0.000	0.000	0.000	0.000
506	A	572	GLY	0	0.026	0.008	15.146	-0.007	-0.007	0.000	0.000	0.000	0.000
507	A	573	VAL	0	-0.072	-0.002	11.152	0.000	0.000	0.000	0.000	0.000	0.000
508	A	574	GLN	0	-0.126	-0.064	14.351	-0.013	-0.013	0.000	0.000	0.000	0.000
509	A	575	ASN	0	-0.029	-0.027	13.487	0.014	0.014	0.000	0.000	0.000	0.000
510	A	576	GLN	0	0.030	0.004	8.994	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	577	GLU	-1	-0.850	-0.903	9.947	-0.137	-0.137	0.000	0.000	0.000	0.000
512	A	578	THR	0	-0.110	-0.067	9.991	-0.009	-0.009	0.000	0.000	0.000	0.000
513	A	579	ILE	0	-0.023	-0.008	11.546	0.024	0.024	0.000	0.000	0.000	0.000
514	A	580	ASP	-1	-0.809	-0.918	8.823	0.177	0.177	0.000	0.000	0.000	0.000
515	A	581	VAL	0	0.027	-0.001	10.619	0.010	0.010	0.000	0.000	0.000	0.000
516	A	582	GLY	0	0.066	0.020	11.562	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	583	PHE	0	0.017	0.020	10.766	-0.018	-0.018	0.000	0.000	0.000	0.000
518	A	584	THR	0	-0.010	-0.007	12.592	-0.022	-0.022	0.000	0.000	0.000	0.000
519	A	585	LEU	0	-0.042	-0.021	15.577	-0.013	-0.013	0.000	0.000	0.000	0.000
520	A	586	LEU	0	0.016	0.031	13.557	-0.011	-0.011	0.000	0.000	0.000	0.000
521	A	587	PHE	0	0.014	0.005	11.922	-0.010	-0.010	0.000	0.000	0.000	0.000
522	A	588	GLN	0	-0.007	0.034	16.647	-0.023	-0.023	0.000	0.000	0.000	0.000
523	A	589	PRO	0	0.070	0.048	18.515	0.004	0.004	0.000	0.000	0.000	0.000
524	A	590	ILE	0	-0.045	-0.026	22.271	-0.009	-0.009	0.000	0.000	0.000	0.000
525	A	591	PRO	0	-0.023	-0.005	24.532	0.001	0.001	0.000	0.000	0.000	0.000
526	A	592	LEU	0	0.016	0.009	27.052	0.002	0.002	0.000	0.000	0.000	0.000

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