FMO DATABASE

FMODB ID: R9QV8

Calculation Name: 5UBP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UBP

Chain ID: A

ChEMBL ID:

UniProt ID: O94742

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8941352.444004
FMO2-HF: Nuclear repulsion	8748645.209301
FMO2-HF: Total energy	-192707.234704
FMO2-MP2: Total energy	-193266.644238

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:79:PRO)

Summations of interaction energy for fragment #1(A:79: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.
-4.126	-0.21700000000001	5.196	-2.817	-6.289	-0.008

Interaction energy analysis for fragmet #1(A:79:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.003

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	81	LYS	1	0.890	0.959	3.713	2.044	3.647	-0.001	-0.702	-0.900	0.002
4	A	82	LYS	1	0.935	0.957	5.193	0.711	0.704	-0.001	-0.001	0.010	0.000
5	A	83	LYS	1	0.881	0.944	7.711	1.851	1.851	0.000	0.000	0.000	0.000
6	A	84	LYS	1	0.932	0.973	10.478	0.802	0.802	0.000	0.000	0.000	0.000
7	A	85	TYR	0	-0.043	-0.038	13.135	0.059	0.059	0.000	0.000	0.000	0.000
8	A	86	MET	0	-0.035	-0.019	16.626	0.011	0.011	0.000	0.000	0.000	0.000
9	A	87	ILE	0	0.007	0.006	19.512	0.017	0.017	0.000	0.000	0.000	0.000
10	A	88	ASN	0	0.011	-0.005	22.411	0.004	0.004	0.000	0.000	0.000	0.000
11	A	89	ASP	-1	-0.777	-0.850	24.831	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	90	ALA	0	0.050	0.023	27.250	0.002	0.002	0.000	0.000	0.000	0.000
13	A	91	LYS	1	0.879	0.919	29.782	0.199	0.199	0.000	0.000	0.000	0.000
14	A	92	THR	0	0.001	-0.019	26.996	0.004	0.004	0.000	0.000	0.000	0.000
15	A	93	ILE	0	-0.024	-0.011	27.317	0.000	0.000	0.000	0.000	0.000	0.000
16	A	94	GLN	0	-0.049	-0.036	30.552	0.002	0.002	0.000	0.000	0.000	0.000
17	A	95	LEU	0	-0.032	0.002	32.102	0.008	0.008	0.000	0.000	0.000	0.000
18	A	96	VAL	0	-0.033	-0.006	28.780	0.001	0.001	0.000	0.000	0.000	0.000
19	A	97	GLY	0	0.022	0.026	32.233	0.007	0.007	0.000	0.000	0.000	0.000
20	A	98	PRO	0	-0.064	-0.036	33.137	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	99	LEU	0	0.023	-0.004	30.690	0.002	0.002	0.000	0.000	0.000	0.000
22	A	100	ILE	0	0.008	0.002	34.862	0.006	0.006	0.000	0.000	0.000	0.000
23	A	101	SER	0	0.030	0.010	38.617	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	102	SER	0	-0.016	-0.016	41.443	0.003	0.003	0.000	0.000	0.000	0.000
25	A	103	PRO	0	0.003	0.007	37.492	0.004	0.004	0.000	0.000	0.000	0.000
26	A	104	ASP	-1	-0.790	-0.884	39.983	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	105	ASN	0	0.001	-0.003	42.380	0.004	0.004	0.000	0.000	0.000	0.000
28	A	106	LEU	0	-0.036	-0.012	40.856	0.003	0.003	0.000	0.000	0.000	0.000
29	A	107	GLY	0	0.024	0.024	42.301	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	108	PHE	0	-0.059	-0.020	35.547	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	109	GLN	0	0.026	0.004	37.361	0.002	0.002	0.000	0.000	0.000	0.000
32	A	110	LYS	1	0.843	0.904	35.565	0.111	0.111	0.000	0.000	0.000	0.000
33	A	111	ARG	1	0.968	0.985	30.295	0.166	0.166	0.000	0.000	0.000	0.000
34	A	112	SER	0	0.042	0.020	30.238	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	113	HIS	0	-0.043	-0.019	27.008	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	114	LYS	1	0.981	0.998	20.884	0.286	0.286	0.000	0.000	0.000	0.000
37	A	115	ALA	0	0.009	0.000	20.980	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	116	ARG	1	0.958	0.970	18.903	0.335	0.335	0.000	0.000	0.000	0.000
39	A	117	GLU	-1	-0.820	-0.903	12.306	-0.968	-0.968	0.000	0.000	0.000	0.000
40	A	118	LEU	0	-0.042	-0.014	14.281	0.066	0.066	0.000	0.000	0.000	0.000
41	A	119	PRO	0	0.035	0.010	14.252	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	120	ARG	1	0.884	0.910	8.518	1.379	1.379	0.000	0.000	0.000	0.000
43	A	121	PHE	0	-0.001	-0.005	14.048	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	122	LEU	0	-0.008	-0.006	16.502	0.055	0.055	0.000	0.000	0.000	0.000
45	A	123	ILE	0	-0.057	-0.023	10.698	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	124	ASN	0	-0.015	0.011	14.684	0.051	0.051	0.000	0.000	0.000	0.000
47	A	125	GLN	0	-0.063	-0.043	11.856	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	126	GLU	-1	-0.814	-0.904	15.899	-0.416	-0.416	0.000	0.000	0.000	0.000
49	A	127	PRO	0	-0.003	0.018	18.863	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	128	GLN	0	-0.054	-0.043	18.518	0.018	0.018	0.000	0.000	0.000	0.000
51	A	129	LEU	0	0.032	0.018	21.445	0.027	0.027	0.000	0.000	0.000	0.000
52	A	130	GLU	-1	-0.864	-0.920	24.587	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	131	LYS	1	0.866	0.914	25.038	0.106	0.106	0.000	0.000	0.000	0.000
54	A	132	ARG	1	0.841	0.904	20.531	0.249	0.249	0.000	0.000	0.000	0.000
55	A	133	ALA	0	-0.015	-0.009	24.600	0.012	0.012	0.000	0.000	0.000	0.000
56	A	134	PHE	0	0.006	0.006	23.037	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	135	VAL	0	0.008	0.009	19.534	0.011	0.011	0.000	0.000	0.000	0.000
58	A	136	GLN	0	0.021	-0.003	20.898	0.008	0.008	0.000	0.000	0.000	0.000
59	A	137	ASP	-1	-0.765	-0.855	18.023	0.059	0.059	0.000	0.000	0.000	0.000
60	A	138	PRO	0	0.011	-0.013	20.305	0.008	0.008	0.000	0.000	0.000	0.000
61	A	139	TRP	0	0.006	0.005	19.309	0.007	0.007	0.000	0.000	0.000	0.000
62	A	140	ASP	-1	-0.748	-0.855	19.426	0.023	0.023	0.000	0.000	0.000	0.000
63	A	141	LYS	1	0.829	0.907	21.362	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	142	ALA	0	0.010	0.010	24.933	0.002	0.002	0.000	0.000	0.000	0.000
65	A	143	ASN	0	-0.024	-0.005	22.090	0.012	0.012	0.000	0.000	0.000	0.000
66	A	144	GLN	0	0.004	-0.031	22.287	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	145	GLU	-1	-0.809	-0.890	26.120	0.022	0.022	0.000	0.000	0.000	0.000
68	A	146	LYS	1	0.917	0.962	27.491	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	147	MET	0	-0.030	-0.023	23.783	0.002	0.002	0.000	0.000	0.000	0.000
70	A	148	ILE	0	-0.005	-0.003	28.996	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	149	SER	0	-0.016	-0.007	31.949	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	150	LEU	0	-0.038	0.002	30.115	0.002	0.002	0.000	0.000	0.000	0.000
73	A	151	GLU	-1	-0.767	-0.865	32.844	0.033	0.033	0.000	0.000	0.000	0.000
74	A	152	GLU	-1	-0.979	-0.988	34.589	0.025	0.025	0.000	0.000	0.000	0.000
75	A	153	SER	0	-0.079	-0.059	36.459	0.000	0.000	0.000	0.000	0.000	0.000
76	A	154	ILE	0	-0.033	-0.006	33.580	0.001	0.001	0.000	0.000	0.000	0.000
77	A	155	ASP	-1	-0.863	-0.935	37.627	0.039	0.039	0.000	0.000	0.000	0.000
78	A	156	ASP	-1	-0.789	-0.879	38.490	0.066	0.066	0.000	0.000	0.000	0.000
79	A	157	LEU	0	-0.030	-0.017	36.673	0.003	0.003	0.000	0.000	0.000	0.000
80	A	158	ASN	0	-0.079	-0.054	35.097	0.003	0.003	0.000	0.000	0.000	0.000
81	A	159	GLU	-1	-0.899	-0.957	33.792	0.088	0.088	0.000	0.000	0.000	0.000
82	A	160	LEU	0	0.004	0.039	32.402	0.008	0.008	0.000	0.000	0.000	0.000
83	A	161	TYR	0	0.018	0.010	27.438	0.011	0.011	0.000	0.000	0.000	0.000
84	A	162	GLU	-1	-0.783	-0.888	28.950	0.146	0.146	0.000	0.000	0.000	0.000
85	A	163	THR	0	-0.055	-0.051	28.678	0.014	0.014	0.000	0.000	0.000	0.000
86	A	164	LEU	0	0.010	-0.001	27.200	0.011	0.011	0.000	0.000	0.000	0.000
87	A	165	LYS	1	0.797	0.897	24.840	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	166	LYS	1	0.952	0.985	23.767	-0.153	-0.153	0.000	0.000	0.000	0.000
89	A	167	MET	0	-0.025	-0.007	23.475	0.018	0.018	0.000	0.000	0.000	0.000
90	A	168	ARG	1	0.841	0.901	20.110	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	169	ASN	0	-0.035	-0.022	19.348	0.014	0.014	0.000	0.000	0.000	0.000
92	A	170	THR	0	-0.017	-0.001	18.100	0.044	0.044	0.000	0.000	0.000	0.000
93	A	171	GLU	-1	-0.818	-0.896	17.596	0.135	0.135	0.000	0.000	0.000	0.000
94	A	172	ARG	1	0.871	0.938	12.733	-0.255	-0.255	0.000	0.000	0.000	0.000
95	A	173	SER	0	0.003	0.002	13.050	0.021	0.021	0.000	0.000	0.000	0.000
96	A	174	ILE	0	-0.012	-0.008	12.953	0.036	0.036	0.000	0.000	0.000	0.000
97	A	175	MET	0	-0.014	-0.014	13.981	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	176	GLU	-1	-0.807	-0.899	9.205	0.691	0.691	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.893	-0.942	8.969	1.113	1.113	0.000	0.000	0.000	0.000
100	A	178	LYS	1	0.770	0.873	10.545	-0.167	-0.167	0.000	0.000	0.000	0.000
101	A	179	GLY	0	-0.017	0.003	8.566	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	180	LEU	0	-0.058	-0.041	9.506	-0.137	-0.137	0.000	0.000	0.000	0.000
103	A	181	VAL	0	-0.039	-0.026	10.648	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	182	ASP	-1	-0.879	-0.939	6.701	-0.666	-0.666	0.000	0.000	0.000	0.000
105	A	183	LYS	1	0.818	0.896	4.895	-1.256	-1.256	0.000	0.000	0.000	0.000
106	A	184	ALA	0	-0.013	-0.020	7.405	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	185	ASP	-1	-0.898	-0.921	4.787	2.669	2.770	-0.001	-0.004	-0.096	0.000
108	A	186	SER	0	0.002	-0.012	5.309	0.264	0.264	0.000	0.000	0.000	0.000
109	A	187	ALA	0	0.009	0.016	6.014	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	188	LYS	1	0.827	0.907	2.284	-3.463	-3.259	4.135	-0.870	-3.470	0.004
111	A	189	ASP	-1	-0.770	-0.863	4.601	-1.483	-1.397	-0.001	-0.007	-0.078	0.000
112	A	190	LEU	0	0.002	-0.011	6.286	-0.169	-0.169	0.000	0.000	0.000	0.000
113	A	191	TYR	0	-0.062	-0.030	6.862	0.210	0.210	0.000	0.000	0.000	0.000
114	A	192	ASP	-1	-0.913	-0.983	2.792	-8.030	-6.108	1.065	-1.233	-1.755	-0.014
115	A	193	ALA	0	0.056	0.043	5.862	0.120	0.120	0.000	0.000	0.000	0.000
116	A	194	ILE	0	-0.049	-0.026	7.172	0.043	0.043	0.000	0.000	0.000	0.000
117	A	195	VAL	0	-0.020	-0.005	9.450	0.051	0.051	0.000	0.000	0.000	0.000
118	A	196	PHE	0	-0.009	-0.002	12.851	0.063	0.063	0.000	0.000	0.000	0.000
119	A	197	GLN	0	-0.032	-0.024	14.174	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	198	GLY	0	0.008	0.008	17.658	0.025	0.025	0.000	0.000	0.000	0.000
121	A	199	THR	0	-0.058	-0.081	19.921	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	200	CYS	0	-0.037	0.000	22.419	0.014	0.014	0.000	0.000	0.000	0.000
123	A	201	LEU	0	-0.007	-0.017	24.854	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	202	ASP	-1	-0.766	-0.823	28.239	0.005	0.005	0.000	0.000	0.000	0.000
125	A	203	MET	0	0.016	0.010	28.717	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	204	CYS	0	0.004	0.007	28.520	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	205	PRO	0	0.047	0.035	24.332	0.005	0.005	0.000	0.000	0.000	0.000
128	A	206	THR	0	0.030	0.017	26.607	0.001	0.001	0.000	0.000	0.000	0.000
129	A	207	PHE	0	0.075	0.040	24.084	0.006	0.006	0.000	0.000	0.000	0.000
130	A	208	GLU	-1	-0.773	-0.859	26.275	0.016	0.016	0.000	0.000	0.000	0.000
131	A	209	ARG	1	0.746	0.822	27.755	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	210	SER	0	-0.001	-0.011	29.101	0.005	0.005	0.000	0.000	0.000	0.000
133	A	211	ARG	1	0.809	0.869	26.392	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	212	ARG	1	0.739	0.819	30.119	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	213	ASN	0	0.054	0.029	32.507	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	214	VAL	0	0.009	0.007	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	215	GLU	-1	-0.855	-0.901	29.653	0.051	0.051	0.000	0.000	0.000	0.000
138	A	216	TYR	0	0.035	0.014	34.502	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	217	THR	0	-0.031	-0.008	32.555	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	218	VAL	0	-0.023	-0.002	34.829	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	219	TYR	0	0.033	0.006	35.260	0.000	0.000	0.000	0.000	0.000	0.000
142	A	220	SER	0	0.025	-0.001	39.155	0.000	0.000	0.000	0.000	0.000	0.000
143	A	221	TYR	0	0.011	-0.005	39.344	0.001	0.001	0.000	0.000	0.000	0.000
144	A	222	GLU	-1	-0.732	-0.828	34.230	0.002	0.002	0.000	0.000	0.000	0.000
145	A	223	LYS	1	0.850	0.942	38.361	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	224	ASN	0	0.016	0.040	41.143	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	225	GLN	0	0.018	-0.001	43.726	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	226	PRO	0	0.023	0.003	45.070	0.002	0.002	0.000	0.000	0.000	0.000
149	A	227	ASN	0	-0.008	-0.018	45.578	0.000	0.000	0.000	0.000	0.000	0.000
150	A	228	ASP	-1	-0.785	-0.865	42.205	0.019	0.019	0.000	0.000	0.000	0.000
151	A	229	LYS	1	0.858	0.921	41.251	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	230	LYS	1	0.853	0.936	37.611	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	231	ALA	0	-0.009	-0.015	34.824	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	232	SER	0	-0.015	-0.018	36.762	0.002	0.002	0.000	0.000	0.000	0.000
155	A	233	ARG	1	0.889	0.909	32.022	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	234	THR	0	-0.060	-0.037	34.611	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	235	LYS	1	0.858	0.923	36.918	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	236	ALA	0	0.000	0.009	33.418	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	237	LEU	0	-0.034	-0.029	31.765	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	238	LYS	1	0.784	0.868	21.622	0.046	0.046	0.000	0.000	0.000	0.000
161	A	239	VAL	0	-0.009	-0.006	27.823	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	240	PHE	0	0.008	0.013	24.291	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	241	ALA	0	0.014	0.010	21.990	0.010	0.010	0.000	0.000	0.000	0.000
164	A	242	ARG	1	0.889	0.924	23.479	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	243	PRO	0	0.055	0.022	20.353	0.011	0.011	0.000	0.000	0.000	0.000
166	A	244	ALA	0	-0.022	0.005	21.331	0.015	0.015	0.000	0.000	0.000	0.000
167	A	245	ALA	0	-0.016	-0.010	22.232	0.018	0.018	0.000	0.000	0.000	0.000
168	A	246	ALA	0	-0.012	-0.019	18.600	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	247	ALA	0	-0.002	0.007	17.198	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	248	ALA	0	0.008	0.010	13.352	0.038	0.038	0.000	0.000	0.000	0.000
171	A	249	PRO	0	0.024	0.020	9.892	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	250	PRO	0	0.003	0.018	13.197	0.057	0.057	0.000	0.000	0.000	0.000
173	A	251	LEU	0	0.048	0.014	14.857	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	252	PRO	0	0.038	0.020	15.343	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	253	SER	0	0.016	-0.013	18.261	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.834	-0.880	19.105	0.061	0.061	0.000	0.000	0.000	0.000
177	A	255	VAL	0	-0.038	-0.014	18.458	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	256	ARG	1	0.834	0.924	21.557	0.051	0.051	0.000	0.000	0.000	0.000
179	A	257	PRO	0	0.026	0.038	23.193	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	258	PRO	0	0.027	-0.001	23.087	0.012	0.012	0.000	0.000	0.000	0.000
181	A	259	HIS	0	0.012	0.003	26.156	0.010	0.010	0.000	0.000	0.000	0.000
182	A	260	ILE	0	0.014	0.011	27.609	0.007	0.007	0.000	0.000	0.000	0.000
183	A	261	LEU	0	-0.063	0.006	24.171	0.009	0.009	0.000	0.000	0.000	0.000
184	A	262	VAL	0	0.046	0.010	28.763	0.004	0.004	0.000	0.000	0.000	0.000
185	A	263	LYS	1	0.954	0.995	31.940	0.041	0.041	0.000	0.000	0.000	0.000
186	A	264	THR	0	-0.027	-0.044	30.687	0.009	0.009	0.000	0.000	0.000	0.000
187	A	265	LEU	0	-0.002	0.009	32.893	0.005	0.005	0.000	0.000	0.000	0.000
188	A	266	ASP	-1	-0.810	-0.903	34.523	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	267	TYR	0	0.000	0.000	36.294	0.004	0.004	0.000	0.000	0.000	0.000
190	A	268	ILE	0	0.020	0.002	34.074	0.003	0.003	0.000	0.000	0.000	0.000
191	A	269	VAL	0	-0.026	-0.026	38.211	0.003	0.003	0.000	0.000	0.000	0.000
192	A	270	ASP	-1	-0.853	-0.911	40.459	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	271	ASN	0	-0.094	-0.047	40.976	0.005	0.005	0.000	0.000	0.000	0.000
194	A	272	LEU	0	-0.011	-0.001	38.145	0.003	0.003	0.000	0.000	0.000	0.000
195	A	273	LEU	0	0.017	0.019	40.298	0.000	0.000	0.000	0.000	0.000	0.000
196	A	274	THR	0	-0.033	-0.032	43.275	0.000	0.000	0.000	0.000	0.000	0.000
197	A	275	THR	0	-0.011	0.001	43.490	0.002	0.002	0.000	0.000	0.000	0.000
198	A	276	LEU	0	-0.048	0.019	41.501	0.001	0.001	0.000	0.000	0.000	0.000
199	A	277	PRO	0	0.031	-0.009	45.404	0.000	0.000	0.000	0.000	0.000	0.000
200	A	278	GLU	-1	-0.878	-0.954	44.249	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	279	SER	0	-0.046	-0.015	40.701	0.001	0.001	0.000	0.000	0.000	0.000
202	A	280	GLU	-1	-0.790	-0.920	39.676	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	281	GLY	0	0.014	0.009	37.411	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	282	PHE	0	-0.063	-0.031	35.632	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	283	LEU	0	0.039	0.005	34.905	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	284	TRP	0	-0.022	-0.017	31.537	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	285	ASP	-1	-0.783	-0.882	30.404	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	286	ARG	1	0.774	0.872	30.126	0.003	0.003	0.000	0.000	0.000	0.000
209	A	287	MET	0	0.005	0.008	30.330	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	288	ARG	1	0.843	0.947	26.475	0.048	0.048	0.000	0.000	0.000	0.000
211	A	289	SER	0	-0.028	-0.031	26.024	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	290	ILE	0	-0.030	-0.004	25.477	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	291	ARG	1	0.909	0.943	25.890	0.087	0.087	0.000	0.000	0.000	0.000
214	A	292	GLN	0	-0.008	-0.004	21.343	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	293	ASP	-1	-0.698	-0.827	21.235	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	294	PHE	0	0.029	0.017	20.983	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	295	THR	0	-0.059	-0.034	19.707	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	296	TYR	0	-0.027	-0.026	16.488	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	297	GLN	0	-0.027	-0.026	15.988	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	298	ASN	0	-0.025	-0.008	15.561	0.025	0.025	0.000	0.000	0.000	0.000
221	A	299	TYR	0	-0.077	-0.046	18.029	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	300	SER	0	0.045	-0.006	21.486	0.018	0.018	0.000	0.000	0.000	0.000
223	A	301	GLY	0	0.057	0.047	24.663	0.008	0.008	0.000	0.000	0.000	0.000
224	A	302	PRO	0	-0.024	-0.032	26.819	0.009	0.009	0.000	0.000	0.000	0.000
225	A	303	GLU	-1	-0.770	-0.847	27.764	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	304	ALA	0	0.035	0.034	25.742	0.009	0.009	0.000	0.000	0.000	0.000
227	A	305	VAL	0	0.009	0.017	27.837	0.005	0.005	0.000	0.000	0.000	0.000
228	A	306	ASP	-1	-0.823	-0.906	30.914	-0.072	-0.072	0.000	0.000	0.000	0.000
229	A	307	CYS	0	0.002	-0.001	29.730	0.009	0.009	0.000	0.000	0.000	0.000
230	A	308	ASN	0	0.007	-0.002	27.490	0.010	0.010	0.000	0.000	0.000	0.000
231	A	309	GLU	-1	-0.772	-0.851	31.687	-0.089	-0.089	0.000	0.000	0.000	0.000
232	A	310	ARG	1	0.747	0.854	35.207	0.070	0.070	0.000	0.000	0.000	0.000
233	A	311	ILE	0	0.012	-0.012	31.118	0.006	0.006	0.000	0.000	0.000	0.000
234	A	312	VAL	0	-0.029	-0.007	34.111	0.005	0.005	0.000	0.000	0.000	0.000
235	A	313	ARG	1	0.760	0.839	36.444	0.070	0.070	0.000	0.000	0.000	0.000
236	A	314	ILE	0	0.007	0.000	36.813	0.005	0.005	0.000	0.000	0.000	0.000
237	A	315	HIS	0	-0.037	-0.040	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	316	LEU	0	-0.039	-0.015	38.850	0.003	0.003	0.000	0.000	0.000	0.000
239	A	317	LEU	0	-0.026	-0.010	41.910	0.003	0.003	0.000	0.000	0.000	0.000
240	A	318	ILE	0	0.002	0.004	38.870	0.004	0.004	0.000	0.000	0.000	0.000
241	A	319	LEU	0	-0.016	-0.019	40.709	0.003	0.003	0.000	0.000	0.000	0.000
242	A	320	HIS	0	-0.024	0.006	43.859	0.001	0.001	0.000	0.000	0.000	0.000
243	A	321	ILE	0	0.029	0.008	45.662	0.002	0.002	0.000	0.000	0.000	0.000
244	A	322	MET	0	-0.009	0.040	43.416	0.002	0.002	0.000	0.000	0.000	0.000
245	A	323	VAL	0	-0.016	0.010	46.728	0.002	0.002	0.000	0.000	0.000	0.000
246	A	324	LYS	1	0.792	0.890	49.063	0.023	0.023	0.000	0.000	0.000	0.000
247	A	325	SER	0	-0.059	-0.057	49.249	0.002	0.002	0.000	0.000	0.000	0.000
248	A	326	ASN	0	-0.077	-0.048	50.952	0.001	0.001	0.000	0.000	0.000	0.000
249	A	327	VAL	0	0.035	0.036	46.190	0.002	0.002	0.000	0.000	0.000	0.000
250	A	328	GLU	-1	-0.956	-0.979	46.345	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	329	PHE	0	0.016	0.007	41.758	0.000	0.000	0.000	0.000	0.000	0.000
252	A	330	SER	0	-0.006	-0.015	37.545	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	331	LEU	0	0.009	0.004	39.046	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	332	GLN	0	-0.038	-0.026	35.444	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	333	GLN	0	0.083	0.046	33.534	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	334	GLU	-1	-0.757	-0.868	34.703	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	335	LEU	0	-0.003	-0.004	36.211	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	336	GLU	-1	-0.955	-0.970	32.227	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	337	GLN	0	-0.022	-0.006	29.112	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	338	LEU	0	0.052	0.040	32.258	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	339	HIS	0	0.018	0.021	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	340	LYS	1	0.925	0.952	28.113	0.088	0.088	0.000	0.000	0.000	0.000
263	A	341	SER	0	-0.024	-0.010	29.285	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	342	LEU	0	0.015	-0.002	30.854	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	343	ILE	0	-0.055	-0.007	28.007	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	344	THR	0	0.035	0.021	25.972	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	345	LEU	0	-0.046	-0.019	28.152	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	346	SER	0	-0.079	-0.050	31.060	0.000	0.000	0.000	0.000	0.000	0.000
269	A	347	GLU	-1	-0.884	-0.950	25.449	-0.193	-0.193	0.000	0.000	0.000	0.000
270	A	348	ILE	0	0.026	0.019	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	349	TYR	0	-0.051	-0.077	28.122	0.000	0.000	0.000	0.000	0.000	0.000
272	A	350	ASP	-1	-0.790	-0.876	30.136	-0.142	-0.142	0.000	0.000	0.000	0.000
273	A	351	ASP	-1	-0.847	-0.899	24.583	-0.251	-0.251	0.000	0.000	0.000	0.000
274	A	352	VAL	0	-0.041	-0.025	27.638	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	353	ARG	1	0.745	0.835	29.978	0.136	0.136	0.000	0.000	0.000	0.000
276	A	354	SER	0	-0.052	-0.040	28.430	0.005	0.005	0.000	0.000	0.000	0.000
277	A	355	SER	0	-0.060	-0.029	27.647	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	356	GLY	0	-0.040	-0.010	29.797	0.004	0.004	0.000	0.000	0.000	0.000
279	A	357	GLY	0	-0.005	0.007	32.615	0.010	0.010	0.000	0.000	0.000	0.000
280	A	358	THR	0	-0.046	-0.040	33.890	0.005	0.005	0.000	0.000	0.000	0.000
281	A	359	CYS	0	0.017	0.002	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	360	PRO	0	-0.007	0.006	36.027	0.002	0.002	0.000	0.000	0.000	0.000
283	A	361	ASN	0	-0.026	-0.030	38.258	0.007	0.007	0.000	0.000	0.000	0.000
284	A	362	GLU	-1	-0.702	-0.800	36.018	-0.118	-0.118	0.000	0.000	0.000	0.000
285	A	363	ALA	0	0.008	-0.006	38.049	0.000	0.000	0.000	0.000	0.000	0.000
286	A	364	GLU	-1	-0.782	-0.835	40.803	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	365	PHE	0	0.052	0.022	36.202	0.002	0.002	0.000	0.000	0.000	0.000
288	A	366	ARG	1	0.798	0.876	33.583	0.126	0.126	0.000	0.000	0.000	0.000
289	A	367	ALA	0	-0.017	-0.004	38.719	0.001	0.001	0.000	0.000	0.000	0.000
290	A	368	TYR	0	-0.065	-0.068	39.025	0.004	0.004	0.000	0.000	0.000	0.000
291	A	369	ALA	0	0.025	0.011	36.320	0.002	0.002	0.000	0.000	0.000	0.000
292	A	370	LEU	0	-0.029	-0.016	37.949	0.001	0.001	0.000	0.000	0.000	0.000
293	A	371	LEU	0	-0.009	-0.006	41.055	0.003	0.003	0.000	0.000	0.000	0.000
294	A	372	SER	0	-0.002	-0.003	36.400	0.005	0.005	0.000	0.000	0.000	0.000
295	A	373	LYS	1	0.832	0.910	35.725	0.079	0.079	0.000	0.000	0.000	0.000
296	A	374	ILE	0	-0.004	0.007	40.057	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	375	ARG	1	0.899	0.953	43.056	0.051	0.051	0.000	0.000	0.000	0.000
298	A	376	ASP	-1	-0.822	-0.901	37.701	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	377	PRO	0	0.049	0.024	41.109	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	378	GLN	0	0.036	0.016	35.067	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	379	TYR	0	-0.001	-0.006	34.631	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	380	ASP	-1	-0.717	-0.817	39.018	-0.072	-0.072	0.000	0.000	0.000	0.000
303	A	381	GLU	-1	-0.853	-0.882	37.487	-0.114	-0.114	0.000	0.000	0.000	0.000
304	A	382	ASN	0	0.000	-0.008	34.926	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	383	ILE	0	-0.008	0.000	37.829	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	384	GLN	0	-0.085	-0.065	40.472	0.003	0.003	0.000	0.000	0.000	0.000
307	A	385	ARG	1	0.810	0.895	35.902	0.124	0.124	0.000	0.000	0.000	0.000
308	A	386	LEU	0	0.002	0.017	36.110	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	387	PRO	0	-0.018	-0.012	38.240	0.005	0.005	0.000	0.000	0.000	0.000
310	A	388	LYS	1	1.002	1.000	41.405	0.077	0.077	0.000	0.000	0.000	0.000
311	A	389	HIS	0	0.035	0.008	41.073	0.005	0.005	0.000	0.000	0.000	0.000
312	A	390	ILE	0	0.000	0.007	39.394	0.004	0.004	0.000	0.000	0.000	0.000
313	A	391	PHE	0	0.028	0.013	42.663	0.004	0.004	0.000	0.000	0.000	0.000
314	A	392	GLN	0	-0.001	-0.013	44.605	0.002	0.002	0.000	0.000	0.000	0.000
315	A	393	ASP	-1	-0.749	-0.843	45.308	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	394	LYS	1	0.864	0.903	47.358	0.063	0.063	0.000	0.000	0.000	0.000
317	A	395	LEU	0	-0.020	0.001	44.502	0.003	0.003	0.000	0.000	0.000	0.000
318	A	396	VAL	0	0.062	0.028	42.600	0.001	0.001	0.000	0.000	0.000	0.000
319	A	397	GLN	0	-0.043	-0.026	45.291	0.003	0.003	0.000	0.000	0.000	0.000
320	A	398	MET	0	-0.005	0.011	48.614	0.003	0.003	0.000	0.000	0.000	0.000
321	A	399	ALA	0	0.032	0.014	44.593	0.002	0.002	0.000	0.000	0.000	0.000
322	A	400	LEU	0	-0.010	0.003	45.316	0.001	0.001	0.000	0.000	0.000	0.000
323	A	401	CYS	0	-0.034	-0.024	47.619	0.002	0.002	0.000	0.000	0.000	0.000
324	A	402	PHE	0	-0.009	-0.024	48.719	0.002	0.002	0.000	0.000	0.000	0.000
325	A	403	ARG	1	0.781	0.848	41.876	0.075	0.075	0.000	0.000	0.000	0.000
326	A	404	ARG	1	0.801	0.884	46.310	0.065	0.065	0.000	0.000	0.000	0.000
327	A	405	VAL	0	-0.054	-0.015	51.294	0.002	0.002	0.000	0.000	0.000	0.000
328	A	406	ILE	0	0.018	0.014	48.639	0.002	0.002	0.000	0.000	0.000	0.000
329	A	407	SER	0	-0.033	-0.006	50.148	0.001	0.001	0.000	0.000	0.000	0.000
330	A	408	ASN	0	0.035	-0.003	51.040	0.002	0.002	0.000	0.000	0.000	0.000
331	A	409	SER	0	0.024	0.004	52.190	0.000	0.000	0.000	0.000	0.000	0.000
332	A	410	ALA	0	-0.015	-0.020	54.008	0.000	0.000	0.000	0.000	0.000	0.000
333	A	411	TYR	0	-0.095	-0.064	46.116	0.002	0.002	0.000	0.000	0.000	0.000
334	A	412	THR	0	0.008	0.002	50.386	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	413	GLU	-1	-0.800	-0.863	44.512	-0.043	-0.043	0.000	0.000	0.000	0.000
336	A	414	ARG	1	0.933	0.961	44.247	0.031	0.031	0.000	0.000	0.000	0.000
337	A	415	GLY	0	0.062	0.027	42.298	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	416	PHE	0	-0.057	-0.014	43.153	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	417	VAL	0	0.016	0.010	44.168	0.003	0.003	0.000	0.000	0.000	0.000
340	A	418	LYS	1	0.830	0.905	46.795	0.039	0.039	0.000	0.000	0.000	0.000
341	A	419	THR	0	0.045	0.021	47.590	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	420	GLU	-1	-0.851	-0.923	50.710	-0.051	-0.051	0.000	0.000	0.000	0.000
343	A	421	ASN	0	-0.046	-0.023	53.525	0.000	0.000	0.000	0.000	0.000	0.000
344	A	422	CYS	0	-0.053	-0.006	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	423	LEU	0	-0.013	-0.005	54.381	0.002	0.002	0.000	0.000	0.000	0.000
346	A	424	ASN	0	-0.009	-0.013	55.105	0.001	0.001	0.000	0.000	0.000	0.000
347	A	425	PHE	0	0.003	0.020	56.349	0.002	0.002	0.000	0.000	0.000	0.000
348	A	426	TYR	0	0.090	0.016	56.725	0.000	0.000	0.000	0.000	0.000	0.000
349	A	427	ALA	0	0.032	0.018	57.754	0.000	0.000	0.000	0.000	0.000	0.000
350	A	428	ARG	1	0.906	0.952	57.184	0.040	0.040	0.000	0.000	0.000	0.000
351	A	429	PHE	0	0.060	0.019	50.920	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	430	PHE	0	0.063	0.020	55.734	0.000	0.000	0.000	0.000	0.000	0.000
353	A	431	GLN	0	0.001	0.027	58.042	0.000	0.000	0.000	0.000	0.000	0.000
354	A	432	LEU	0	-0.033	-0.012	53.685	0.000	0.000	0.000	0.000	0.000	0.000
355	A	433	MET	0	-0.023	-0.010	50.966	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	434	GLN	0	-0.053	-0.034	55.067	0.002	0.002	0.000	0.000	0.000	0.000
357	A	435	SER	0	-0.021	0.007	55.527	0.001	0.001	0.000	0.000	0.000	0.000
358	A	436	PRO	0	0.019	0.001	55.663	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	437	SER	0	-0.011	-0.015	54.546	0.000	0.000	0.000	0.000	0.000	0.000
360	A	438	LEU	0	-0.011	0.019	49.781	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	439	PRO	0	0.030	0.008	47.346	0.002	0.002	0.000	0.000	0.000	0.000
362	A	440	LEU	0	0.000	0.007	49.014	0.000	0.000	0.000	0.000	0.000	0.000
363	A	441	LEU	0	0.059	0.037	42.786	0.001	0.001	0.000	0.000	0.000	0.000
364	A	442	MET	0	0.002	0.017	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	443	GLY	0	0.031	-0.001	46.278	0.000	0.000	0.000	0.000	0.000	0.000
366	A	444	PHE	0	0.007	-0.021	45.879	0.001	0.001	0.000	0.000	0.000	0.000
367	A	445	PHE	0	0.026	0.024	39.004	0.001	0.001	0.000	0.000	0.000	0.000
368	A	446	LEU	0	-0.015	-0.014	44.818	0.001	0.001	0.000	0.000	0.000	0.000
369	A	447	GLN	0	-0.011	-0.026	47.860	0.003	0.003	0.000	0.000	0.000	0.000
370	A	448	MET	0	-0.009	0.018	43.632	0.002	0.002	0.000	0.000	0.000	0.000
371	A	449	HIS	0	0.014	0.011	44.181	0.002	0.002	0.000	0.000	0.000	0.000
372	A	450	LEU	0	-0.015	0.010	48.865	0.001	0.001	0.000	0.000	0.000	0.000
373	A	451	THR	0	0.003	0.000	51.274	0.001	0.001	0.000	0.000	0.000	0.000
374	A	452	ASP	-1	-0.773	-0.899	48.556	-0.036	-0.036	0.000	0.000	0.000	0.000
375	A	453	ILE	0	-0.026	-0.015	50.756	0.000	0.000	0.000	0.000	0.000	0.000
376	A	454	ARG	1	0.783	0.891	53.853	0.027	0.027	0.000	0.000	0.000	0.000
377	A	455	PHE	0	0.001	0.020	54.456	0.001	0.001	0.000	0.000	0.000	0.000
378	A	456	TYR	0	0.024	-0.027	51.025	0.001	0.001	0.000	0.000	0.000	0.000
379	A	457	ALA	0	-0.005	0.012	56.459	0.000	0.000	0.000	0.000	0.000	0.000
380	A	458	LEU	0	0.002	0.001	59.327	0.001	0.001	0.000	0.000	0.000	0.000
381	A	459	ARG	1	0.815	0.901	57.977	0.026	0.026	0.000	0.000	0.000	0.000
382	A	460	ALA	0	0.005	0.007	59.731	0.000	0.000	0.000	0.000	0.000	0.000
383	A	461	LEU	0	0.014	0.008	61.484	0.001	0.001	0.000	0.000	0.000	0.000
384	A	462	SER	0	-0.027	-0.015	63.403	0.001	0.001	0.000	0.000	0.000	0.000
385	A	463	HIS	0	0.010	0.007	60.750	0.002	0.002	0.000	0.000	0.000	0.000
386	A	464	THR	0	-0.058	-0.031	65.803	0.000	0.000	0.000	0.000	0.000	0.000
387	A	465	LEU	0	-0.048	-0.009	68.480	0.001	0.001	0.000	0.000	0.000	0.000
388	A	466	ASN	0	0.059	0.025	70.816	0.001	0.001	0.000	0.000	0.000	0.000
389	A	467	LYS	1	1.022	0.997	72.568	0.016	0.016	0.000	0.000	0.000	0.000
390	A	468	LYS	1	0.900	0.946	74.020	0.017	0.017	0.000	0.000	0.000	0.000
391	A	469	HIS	0	-0.055	-0.023	73.185	0.000	0.000	0.000	0.000	0.000	0.000
392	A	470	LYS	1	0.980	0.985	74.729	0.015	0.015	0.000	0.000	0.000	0.000
393	A	471	PRO	0	0.062	0.033	71.817	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	472	ILE	0	-0.005	0.005	68.693	0.000	0.000	0.000	0.000	0.000	0.000
395	A	473	PRO	0	0.032	0.009	69.994	0.000	0.000	0.000	0.000	0.000	0.000
396	A	474	PHE	0	0.015	-0.015	65.951	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	475	ILE	0	0.047	0.028	67.663	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	476	TYR	0	-0.025	-0.008	67.420	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	477	LEU	0	0.028	0.000	64.489	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	478	GLU	-1	-0.770	-0.874	63.712	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	479	ASN	0	0.005	0.009	63.584	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	480	MET	0	-0.073	-0.020	62.755	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	481	LEU	0	-0.052	-0.036	59.155	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	482	LEU	0	0.018	0.011	58.252	0.000	0.000	0.000	0.000	0.000	0.000
405	A	483	PHE	0	0.002	0.001	59.218	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	484	ASN	0	-0.019	-0.029	56.741	0.000	0.000	0.000	0.000	0.000	0.000
407	A	485	ASN	0	-0.027	-0.022	60.996	0.001	0.001	0.000	0.000	0.000	0.000
408	A	486	ARG	1	0.882	0.912	63.389	0.015	0.015	0.000	0.000	0.000	0.000
409	A	487	GLN	0	0.008	0.001	61.715	0.000	0.000	0.000	0.000	0.000	0.000
410	A	488	GLU	-1	-0.763	-0.832	56.765	-0.024	-0.024	0.000	0.000	0.000	0.000
411	A	489	ILE	0	-0.002	-0.002	60.171	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	490	ILE	0	0.054	0.031	62.432	0.000	0.000	0.000	0.000	0.000	0.000
413	A	491	GLU	-1	-0.826	-0.888	58.122	-0.015	-0.015	0.000	0.000	0.000	0.000
414	A	492	PHE	0	-0.048	-0.031	55.549	0.000	0.000	0.000	0.000	0.000	0.000
415	A	493	CYS	0	-0.057	-0.025	59.176	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	494	ASN	0	0.005	-0.004	61.492	0.001	0.001	0.000	0.000	0.000	0.000
417	A	495	TYR	0	-0.037	-0.030	51.662	0.000	0.000	0.000	0.000	0.000	0.000
418	A	496	TYR	0	-0.088	-0.071	52.751	0.000	0.000	0.000	0.000	0.000	0.000
419	A	497	SER	0	-0.009	-0.012	58.961	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	498	ILE	0	-0.058	-0.016	61.349	0.000	0.000	0.000	0.000	0.000	0.000
421	A	499	GLU	-1	-0.869	-0.946	64.521	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	500	ILE	0	-0.016	-0.006	65.251	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	501	ILE	0	-0.022	-0.017	69.359	0.001	0.001	0.000	0.000	0.000	0.000
424	A	502	ASN	0	-0.070	-0.061	73.072	0.000	0.000	0.000	0.000	0.000	0.000
425	A	503	GLY	0	0.050	0.041	71.637	0.000	0.000	0.000	0.000	0.000	0.000
426	A	504	ASP	-1	-0.921	-0.967	71.110	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	505	ALA	0	0.013	0.018	70.692	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	506	ALA	0	0.061	0.040	66.496	0.001	0.001	0.000	0.000	0.000	0.000
429	A	507	ASP	-1	-0.812	-0.891	68.624	-0.017	-0.017	0.000	0.000	0.000	0.000
430	A	508	LEU	0	0.007	0.008	64.621	0.000	0.000	0.000	0.000	0.000	0.000
431	A	509	LYS	1	0.781	0.881	65.709	0.016	0.016	0.000	0.000	0.000	0.000
432	A	510	THR	0	-0.015	-0.023	67.053	0.000	0.000	0.000	0.000	0.000	0.000
433	A	511	LEU	0	0.018	0.034	59.469	0.000	0.000	0.000	0.000	0.000	0.000
434	A	512	GLN	0	-0.007	-0.009	61.919	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	513	HIS	0	0.022	0.023	56.633	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	514	TYR	0	0.018	-0.011	56.388	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	515	SER	0	-0.057	-0.040	50.333	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	516	HIS	0	0.041	0.058	46.958	0.003	0.003	0.000	0.000	0.000	0.000
439	A	517	LYS	1	0.884	0.958	45.448	0.028	0.028	0.000	0.000	0.000	0.000
440	A	518	LEU	0	0.038	0.029	50.170	0.000	0.000	0.000	0.000	0.000	0.000
441	A	519	SER	0	-0.029	-0.046	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	520	GLU	-1	-0.902	-0.923	49.354	-0.017	-0.017	0.000	0.000	0.000	0.000
443	A	521	THR	0	-0.012	-0.007	50.600	0.002	0.002	0.000	0.000	0.000	0.000
444	A	522	GLN	0	0.038	0.024	43.969	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	523	PRO	0	-0.016	-0.003	46.141	0.000	0.000	0.000	0.000	0.000	0.000
446	A	524	LEU	0	0.022	0.030	49.374	0.001	0.001	0.000	0.000	0.000	0.000
447	A	525	LYS	1	0.861	0.933	49.817	0.015	0.015	0.000	0.000	0.000	0.000
448	A	526	LYS	1	0.841	0.914	46.064	0.036	0.036	0.000	0.000	0.000	0.000
449	A	527	THR	0	0.009	-0.019	49.592	0.002	0.002	0.000	0.000	0.000	0.000
450	A	528	TYR	0	0.050	0.014	50.883	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	529	LEU	0	0.035	0.023	52.813	0.001	0.001	0.000	0.000	0.000	0.000
452	A	530	THR	0	0.013	-0.017	55.508	0.000	0.000	0.000	0.000	0.000	0.000
453	A	531	CYS	0	-0.078	-0.029	56.954	0.000	0.000	0.000	0.000	0.000	0.000
454	A	532	LEU	0	0.021	0.015	51.172	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	533	GLU	-1	-0.711	-0.831	53.643	-0.025	-0.025	0.000	0.000	0.000	0.000
456	A	534	ARG	1	0.906	0.939	54.953	0.022	0.022	0.000	0.000	0.000	0.000
457	A	535	ARG	1	0.850	0.926	53.089	0.038	0.038	0.000	0.000	0.000	0.000
458	A	536	LEU	0	0.041	0.028	49.332	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	537	GLN	0	-0.047	-0.030	52.966	0.001	0.001	0.000	0.000	0.000	0.000
460	A	538	LYS	1	0.862	0.933	55.076	0.026	0.026	0.000	0.000	0.000	0.000
461	A	539	THR	0	-0.007	0.008	50.771	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	540	THR	0	0.034	0.018	49.535	0.001	0.001	0.000	0.000	0.000	0.000
463	A	541	TYR	0	0.051	0.017	45.268	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	542	LYS	1	0.924	0.940	44.004	0.033	0.033	0.000	0.000	0.000	0.000
465	A	543	GLY	0	-0.003	0.003	44.683	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	544	LEU	0	-0.034	-0.018	45.587	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	545	ILE	0	0.010	0.012	39.430	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	546	ASN	0	-0.001	0.002	40.721	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	547	GLY	0	-0.019	0.005	42.254	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:PRO)