FMO DATABASE

FMODB ID: 6NZ8Z

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	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	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8934112.638764
FMO2-HF: Nuclear repulsion	8741408.116333
FMO2-HF: Total energy	-192704.522431
FMO2-MP2: Total energy	-193264.198783

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.
-5.992	-6.925	13.806	-4.484	-8.386	0.002

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 : -0.045 / q_NPA : -0.047

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	0.863	0.962	3.546	2.538	4.103	-0.015	-0.698	-0.852	0.000
4	A	82	LYS	1	0.928	0.962	5.370	0.714	0.692	-0.001	-0.001	0.025	0.000
5	A	83	LYS	1	1.026	1.011	8.915	1.145	1.145	0.000	0.000	0.000	0.000
6	A	84	LYS	1	0.947	0.986	10.263	0.855	0.855	0.000	0.000	0.000	0.000
7	A	85	TYR	0	-0.016	-0.002	12.635	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	86	MET	0	-0.034	-0.012	16.221	0.019	0.019	0.000	0.000	0.000	0.000
9	A	87	ILE	0	0.007	0.006	19.165	0.014	0.014	0.000	0.000	0.000	0.000
10	A	88	ASN	0	0.000	-0.004	21.991	0.017	0.017	0.000	0.000	0.000	0.000
11	A	89	ASP	-1	-0.798	-0.879	24.496	-0.191	-0.191	0.000	0.000	0.000	0.000
12	A	90	ALA	0	0.045	0.021	26.839	0.001	0.001	0.000	0.000	0.000	0.000
13	A	91	LYS	1	0.966	0.974	30.417	0.169	0.169	0.000	0.000	0.000	0.000
14	A	92	THR	0	-0.024	-0.029	26.414	0.003	0.003	0.000	0.000	0.000	0.000
15	A	93	ILE	0	-0.028	-0.009	26.985	0.002	0.002	0.000	0.000	0.000	0.000
16	A	94	GLN	0	-0.068	-0.043	30.154	0.000	0.000	0.000	0.000	0.000	0.000
17	A	95	LEU	0	-0.028	-0.001	31.784	0.007	0.007	0.000	0.000	0.000	0.000
18	A	96	VAL	0	-0.033	-0.015	28.613	0.003	0.003	0.000	0.000	0.000	0.000
19	A	97	GLY	0	0.026	0.034	32.036	0.007	0.007	0.000	0.000	0.000	0.000
20	A	98	PRO	0	-0.072	-0.038	32.783	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	99	LEU	0	0.017	-0.002	30.744	0.000	0.000	0.000	0.000	0.000	0.000
22	A	100	ILE	0	-0.001	-0.004	34.716	0.006	0.006	0.000	0.000	0.000	0.000
23	A	101	SER	0	0.016	0.006	38.400	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	102	SER	0	0.030	0.015	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	103	PRO	0	-0.015	-0.015	37.453	0.003	0.003	0.000	0.000	0.000	0.000
26	A	104	ASP	-1	-0.900	-0.953	39.862	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	105	ASN	0	0.028	0.014	41.989	0.004	0.004	0.000	0.000	0.000	0.000
28	A	106	LEU	0	-0.075	-0.034	40.387	0.003	0.003	0.000	0.000	0.000	0.000
29	A	107	GLY	0	0.026	0.025	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	108	PHE	0	-0.083	-0.032	34.988	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	109	GLN	0	0.044	0.013	37.321	0.001	0.001	0.000	0.000	0.000	0.000
32	A	110	LYS	1	0.954	0.966	35.121	0.122	0.122	0.000	0.000	0.000	0.000
33	A	111	ARG	1	0.998	1.005	29.718	0.183	0.183	0.000	0.000	0.000	0.000
34	A	112	SER	0	0.005	0.003	29.886	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	113	HIS	0	-0.033	-0.012	26.134	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	114	LYS	1	0.996	0.998	21.351	0.301	0.301	0.000	0.000	0.000	0.000
37	A	115	ALA	0	-0.011	-0.007	20.353	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	116	ARG	1	0.994	0.989	18.710	0.338	0.338	0.000	0.000	0.000	0.000
39	A	117	GLU	-1	-0.881	-0.956	12.741	-1.039	-1.039	0.000	0.000	0.000	0.000
40	A	118	LEU	0	-0.057	-0.030	14.211	0.073	0.073	0.000	0.000	0.000	0.000
41	A	119	PRO	0	0.021	0.003	14.130	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	120	ARG	1	0.975	0.974	8.636	1.456	1.456	0.000	0.000	0.000	0.000
43	A	121	PHE	0	0.001	-0.015	13.956	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	122	LEU	0	-0.013	-0.001	16.629	0.051	0.051	0.000	0.000	0.000	0.000
45	A	123	ILE	0	-0.054	-0.011	10.872	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	124	ASN	0	0.008	0.006	14.739	0.057	0.057	0.000	0.000	0.000	0.000
47	A	125	GLN	0	-0.039	-0.025	11.883	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	126	GLU	-1	-0.883	-0.938	15.815	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	127	PRO	0	-0.011	0.006	18.970	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	128	GLN	0	-0.068	-0.036	18.357	0.013	0.013	0.000	0.000	0.000	0.000
51	A	129	LEU	0	0.079	0.038	21.633	0.022	0.022	0.000	0.000	0.000	0.000
52	A	130	GLU	-1	-0.979	-0.987	24.747	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	131	LYS	1	0.885	0.942	24.873	0.074	0.074	0.000	0.000	0.000	0.000
54	A	132	ARG	1	0.944	0.970	20.275	0.198	0.198	0.000	0.000	0.000	0.000
55	A	133	ALA	0	-0.018	-0.005	24.401	0.012	0.012	0.000	0.000	0.000	0.000
56	A	134	PHE	0	0.005	0.005	23.148	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	135	VAL	0	-0.007	0.005	19.443	0.005	0.005	0.000	0.000	0.000	0.000
58	A	136	GLN	0	0.023	-0.006	20.805	0.014	0.014	0.000	0.000	0.000	0.000
59	A	137	ASP	-1	-0.771	-0.880	18.002	0.086	0.086	0.000	0.000	0.000	0.000
60	A	138	PRO	0	0.018	-0.005	20.123	0.008	0.008	0.000	0.000	0.000	0.000
61	A	139	TRP	0	0.003	0.004	19.662	0.005	0.005	0.000	0.000	0.000	0.000
62	A	140	ASP	-1	-0.751	-0.870	19.396	0.086	0.086	0.000	0.000	0.000	0.000
63	A	141	LYS	1	0.841	0.918	21.373	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	142	ALA	0	0.000	0.002	24.827	0.000	0.000	0.000	0.000	0.000	0.000
65	A	143	ASN	0	-0.015	-0.006	22.528	0.006	0.006	0.000	0.000	0.000	0.000
66	A	144	GLN	0	-0.002	-0.024	22.333	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	145	GLU	-1	-0.846	-0.908	26.156	0.040	0.040	0.000	0.000	0.000	0.000
68	A	146	LYS	1	0.921	0.970	27.782	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	147	MET	0	-0.012	-0.017	24.105	0.003	0.003	0.000	0.000	0.000	0.000
70	A	148	ILE	0	-0.007	0.002	29.033	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	149	SER	0	-0.013	-0.001	31.807	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	150	LEU	0	-0.019	-0.015	29.941	0.000	0.000	0.000	0.000	0.000	0.000
73	A	151	GLU	-1	-0.797	-0.877	32.497	0.057	0.057	0.000	0.000	0.000	0.000
74	A	152	GLU	-1	-0.987	-0.990	34.233	0.041	0.041	0.000	0.000	0.000	0.000
75	A	153	SER	0	-0.071	-0.034	36.174	0.000	0.000	0.000	0.000	0.000	0.000
76	A	154	ILE	0	-0.028	-0.011	33.653	0.000	0.000	0.000	0.000	0.000	0.000
77	A	155	ASP	-1	-0.914	-0.960	37.617	0.052	0.052	0.000	0.000	0.000	0.000
78	A	156	ASP	-1	-0.832	-0.919	38.547	0.077	0.077	0.000	0.000	0.000	0.000
79	A	157	LEU	0	-0.048	-0.018	35.783	0.003	0.003	0.000	0.000	0.000	0.000
80	A	158	ASN	0	-0.018	-0.040	34.596	0.008	0.008	0.000	0.000	0.000	0.000
81	A	159	GLU	-1	-0.890	-0.921	33.595	0.097	0.097	0.000	0.000	0.000	0.000
82	A	160	LEU	0	-0.004	0.022	31.978	0.009	0.009	0.000	0.000	0.000	0.000
83	A	161	TYR	0	0.009	0.001	27.065	0.012	0.012	0.000	0.000	0.000	0.000
84	A	162	GLU	-1	-0.895	-0.945	28.689	0.151	0.151	0.000	0.000	0.000	0.000
85	A	163	THR	0	-0.071	-0.043	28.368	0.015	0.015	0.000	0.000	0.000	0.000
86	A	164	LEU	0	0.024	-0.008	26.953	0.013	0.013	0.000	0.000	0.000	0.000
87	A	165	LYS	1	0.939	0.984	23.408	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	166	LYS	1	0.961	0.985	23.359	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	167	MET	0	-0.040	-0.025	23.065	0.017	0.017	0.000	0.000	0.000	0.000
90	A	168	ARG	1	0.862	0.908	18.839	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	169	ASN	0	-0.055	-0.028	18.970	0.031	0.031	0.000	0.000	0.000	0.000
92	A	170	THR	0	-0.030	-0.012	18.011	0.035	0.035	0.000	0.000	0.000	0.000
93	A	171	GLU	-1	-0.839	-0.907	18.008	0.189	0.189	0.000	0.000	0.000	0.000
94	A	172	ARG	1	0.880	0.954	12.896	-0.353	-0.353	0.000	0.000	0.000	0.000
95	A	173	SER	0	0.064	0.036	13.007	0.026	0.026	0.000	0.000	0.000	0.000
96	A	174	ILE	0	-0.021	-0.004	13.331	0.036	0.036	0.000	0.000	0.000	0.000
97	A	175	MET	0	-0.006	-0.021	14.089	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	176	GLU	-1	-0.912	-0.970	9.536	0.833	0.833	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.960	-0.969	9.442	0.874	0.874	0.000	0.000	0.000	0.000
100	A	178	LYS	1	0.756	0.881	10.990	-0.214	-0.214	0.000	0.000	0.000	0.000
101	A	179	GLY	0	-0.022	-0.003	8.450	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	180	LEU	0	-0.063	-0.039	9.383	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	181	VAL	0	-0.026	-0.023	10.410	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	182	ASP	-1	-0.923	-0.951	6.644	0.035	0.035	0.000	0.000	0.000	0.000
105	A	183	LYS	1	0.964	0.979	4.553	-1.771	-1.656	-0.001	-0.005	-0.109	0.000
106	A	184	ALA	0	-0.017	-0.015	6.945	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	185	ASP	-1	-0.938	-0.948	5.878	1.722	1.722	0.000	0.000	0.000	0.000
108	A	186	SER	0	-0.030	-0.042	5.289	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	187	ALA	0	-0.019	0.006	5.460	0.171	0.171	0.000	0.000	0.000	0.000
110	A	188	LYS	1	0.914	0.971	2.097	-2.790	-7.710	13.478	-2.372	-6.185	0.018
111	A	189	ASP	-1	-0.817	-0.912	4.317	-1.599	-1.480	-0.001	-0.027	-0.091	0.000
112	A	190	LEU	0	0.026	0.005	5.822	-0.215	-0.215	0.000	0.000	0.000	0.000
113	A	191	TYR	0	-0.061	-0.030	6.784	0.231	0.231	0.000	0.000	0.000	0.000
114	A	192	ASP	-1	-0.975	-1.008	2.816	-9.257	-7.047	0.346	-1.381	-1.174	-0.016
115	A	193	ALA	0	0.086	0.058	5.560	0.149	0.149	0.000	0.000	0.000	0.000
116	A	194	ILE	0	-0.037	-0.030	7.052	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	195	VAL	0	-0.028	-0.012	9.599	0.021	0.021	0.000	0.000	0.000	0.000
118	A	196	PHE	0	0.005	0.008	13.209	0.035	0.035	0.000	0.000	0.000	0.000
119	A	197	GLN	0	0.009	-0.002	14.458	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	198	GLY	0	-0.013	-0.006	17.750	0.026	0.026	0.000	0.000	0.000	0.000
121	A	199	THR	0	-0.058	-0.086	19.811	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	200	CYS	0	-0.035	0.022	22.306	0.006	0.006	0.000	0.000	0.000	0.000
123	A	201	LEU	0	0.002	-0.026	24.781	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	202	ASP	-1	-0.822	-0.882	28.237	0.033	0.033	0.000	0.000	0.000	0.000
125	A	203	MET	0	-0.007	0.001	28.810	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	204	CYS	0	-0.002	0.003	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	205	PRO	0	0.026	0.015	24.307	0.001	0.001	0.000	0.000	0.000	0.000
128	A	206	THR	0	0.092	0.037	26.648	0.000	0.000	0.000	0.000	0.000	0.000
129	A	207	PHE	0	0.044	0.030	23.766	0.004	0.004	0.000	0.000	0.000	0.000
130	A	208	GLU	-1	-0.775	-0.875	25.950	0.058	0.058	0.000	0.000	0.000	0.000
131	A	209	ARG	1	0.745	0.847	27.376	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	210	SER	0	-0.006	-0.006	28.891	0.001	0.001	0.000	0.000	0.000	0.000
133	A	211	ARG	1	0.929	0.967	25.404	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	212	ARG	1	0.755	0.840	29.803	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	213	ASN	0	0.059	0.043	32.101	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	214	VAL	0	0.015	0.005	32.332	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	215	GLU	-1	-0.942	-0.981	29.221	0.092	0.092	0.000	0.000	0.000	0.000
138	A	216	TYR	0	-0.054	-0.020	34.010	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	217	THR	0	-0.014	-0.004	32.576	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	218	VAL	0	-0.028	0.000	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	219	TYR	0	0.016	-0.001	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	220	SER	0	0.031	0.003	38.862	0.001	0.001	0.000	0.000	0.000	0.000
143	A	221	TYR	0	0.025	0.003	39.549	0.000	0.000	0.000	0.000	0.000	0.000
144	A	222	GLU	-1	-0.746	-0.859	34.155	0.032	0.032	0.000	0.000	0.000	0.000
145	A	223	LYS	1	0.930	0.982	38.157	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	224	ASN	0	0.036	0.051	40.864	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	225	GLN	0	0.003	0.008	43.163	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	226	PRO	0	0.014	-0.003	44.640	0.002	0.002	0.000	0.000	0.000	0.000
149	A	227	ASN	0	-0.030	-0.028	45.393	0.001	0.001	0.000	0.000	0.000	0.000
150	A	228	ASP	-1	-0.824	-0.886	42.106	0.036	0.036	0.000	0.000	0.000	0.000
151	A	229	LYS	1	0.891	0.920	40.731	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	230	LYS	1	0.916	0.965	36.777	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	231	ALA	0	-0.040	-0.031	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	232	SER	0	-0.030	-0.046	36.315	0.002	0.002	0.000	0.000	0.000	0.000
155	A	233	ARG	1	0.928	0.943	32.430	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	234	THR	0	-0.062	-0.038	34.507	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	235	LYS	1	0.921	0.976	37.084	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	236	ALA	0	-0.017	-0.002	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	237	LEU	0	-0.043	-0.034	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	238	LYS	1	0.756	0.856	21.645	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	239	VAL	0	-0.033	-0.023	27.900	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	240	PHE	0	-0.055	-0.036	24.602	0.002	0.002	0.000	0.000	0.000	0.000
163	A	241	ALA	0	-0.015	0.005	21.677	0.008	0.008	0.000	0.000	0.000	0.000
164	A	242	ARG	1	0.965	0.963	23.346	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	243	PRO	0	0.048	0.019	20.524	0.010	0.010	0.000	0.000	0.000	0.000
166	A	244	ALA	0	-0.020	0.003	20.985	0.015	0.015	0.000	0.000	0.000	0.000
167	A	245	ALA	0	-0.025	-0.008	22.314	0.016	0.016	0.000	0.000	0.000	0.000
168	A	246	ALA	0	-0.025	-0.022	18.414	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	247	ALA	0	0.057	0.032	16.648	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	248	ALA	0	-0.031	-0.001	13.192	0.026	0.026	0.000	0.000	0.000	0.000
171	A	249	PRO	0	0.037	0.020	10.034	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	250	PRO	0	-0.020	-0.007	13.347	0.033	0.033	0.000	0.000	0.000	0.000
173	A	251	LEU	0	0.047	0.012	14.622	0.008	0.008	0.000	0.000	0.000	0.000
174	A	252	PRO	0	0.050	0.022	15.134	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	253	SER	0	0.019	-0.008	18.144	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.801	-0.867	19.210	0.131	0.131	0.000	0.000	0.000	0.000
177	A	255	VAL	0	-0.058	-0.018	18.560	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	256	ARG	1	0.848	0.939	21.512	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	257	PRO	0	0.016	0.028	23.275	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	258	PRO	0	0.044	0.014	23.240	0.007	0.007	0.000	0.000	0.000	0.000
181	A	259	HIS	0	0.012	-0.003	26.401	0.005	0.005	0.000	0.000	0.000	0.000
182	A	260	ILE	0	0.007	0.012	27.607	0.004	0.004	0.000	0.000	0.000	0.000
183	A	261	LEU	0	-0.051	0.004	24.668	0.006	0.006	0.000	0.000	0.000	0.000
184	A	262	VAL	0	0.055	0.014	29.148	0.002	0.002	0.000	0.000	0.000	0.000
185	A	263	LYS	1	0.962	1.003	32.239	0.010	0.010	0.000	0.000	0.000	0.000
186	A	264	THR	0	-0.017	-0.039	30.918	0.006	0.006	0.000	0.000	0.000	0.000
187	A	265	LEU	0	-0.007	0.010	33.029	0.003	0.003	0.000	0.000	0.000	0.000
188	A	266	ASP	-1	-0.836	-0.908	34.670	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	267	TYR	0	-0.002	0.006	36.267	0.002	0.002	0.000	0.000	0.000	0.000
190	A	268	ILE	0	0.007	-0.007	34.155	0.002	0.002	0.000	0.000	0.000	0.000
191	A	269	VAL	0	-0.038	-0.029	38.346	0.001	0.001	0.000	0.000	0.000	0.000
192	A	270	ASP	-1	-0.913	-0.959	40.696	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	271	ASN	0	-0.084	-0.042	40.568	0.002	0.002	0.000	0.000	0.000	0.000
194	A	272	LEU	0	0.007	0.005	38.255	0.002	0.002	0.000	0.000	0.000	0.000
195	A	273	LEU	0	0.024	0.053	40.662	0.001	0.001	0.000	0.000	0.000	0.000
196	A	274	THR	0	-0.027	-0.029	43.495	0.000	0.000	0.000	0.000	0.000	0.000
197	A	275	THR	0	-0.034	-0.018	43.321	0.001	0.001	0.000	0.000	0.000	0.000
198	A	276	LEU	0	-0.058	0.020	41.479	0.001	0.001	0.000	0.000	0.000	0.000
199	A	277	PRO	0	0.047	-0.004	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	278	GLU	-1	-0.873	-0.944	44.425	0.005	0.005	0.000	0.000	0.000	0.000
201	A	279	SER	0	-0.085	-0.057	40.860	0.002	0.002	0.000	0.000	0.000	0.000
202	A	280	GLU	-1	-0.857	-0.949	39.711	0.000	0.000	0.000	0.000	0.000	0.000
203	A	281	GLY	0	0.049	0.020	37.739	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	282	PHE	0	-0.065	-0.033	35.267	0.001	0.001	0.000	0.000	0.000	0.000
205	A	283	LEU	0	0.033	-0.003	35.073	0.000	0.000	0.000	0.000	0.000	0.000
206	A	284	TRP	0	-0.008	0.005	31.980	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	285	ASP	-1	-0.847	-0.927	30.775	0.021	0.021	0.000	0.000	0.000	0.000
208	A	286	ARG	1	0.828	0.898	30.422	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	287	MET	0	-0.003	0.000	30.536	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	288	ARG	1	0.897	0.967	27.305	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	289	SER	0	-0.017	-0.005	26.244	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	290	ILE	0	-0.011	0.002	25.727	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	291	ARG	1	0.932	0.960	26.242	0.040	0.040	0.000	0.000	0.000	0.000
214	A	292	GLN	0	0.015	0.016	21.680	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	293	ASP	-1	-0.701	-0.826	21.555	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	294	PHE	0	0.023	0.011	21.273	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	295	THR	0	-0.061	-0.038	20.204	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	296	TYR	0	-0.013	-0.005	16.947	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	297	GLN	0	-0.022	-0.022	16.302	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	298	ASN	0	-0.026	0.000	16.155	0.002	0.002	0.000	0.000	0.000	0.000
221	A	299	TYR	0	-0.084	-0.061	18.554	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	300	SER	0	0.025	-0.010	21.986	0.018	0.018	0.000	0.000	0.000	0.000
223	A	301	GLY	0	0.037	0.023	24.901	0.001	0.001	0.000	0.000	0.000	0.000
224	A	302	PRO	0	-0.007	-0.024	26.909	0.009	0.009	0.000	0.000	0.000	0.000
225	A	303	GLU	-1	-0.773	-0.864	28.245	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	304	ALA	0	0.027	0.032	26.206	0.008	0.008	0.000	0.000	0.000	0.000
227	A	305	VAL	0	0.023	0.022	28.324	0.005	0.005	0.000	0.000	0.000	0.000
228	A	306	ASP	-1	-0.825	-0.910	31.181	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	307	CYS	0	-0.026	-0.022	30.264	0.008	0.008	0.000	0.000	0.000	0.000
230	A	308	ASN	0	-0.010	-0.026	27.758	0.009	0.009	0.000	0.000	0.000	0.000
231	A	309	GLU	-1	-0.764	-0.849	31.957	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	310	ARG	1	0.827	0.873	35.395	0.041	0.041	0.000	0.000	0.000	0.000
233	A	311	ILE	0	0.005	-0.005	31.446	0.005	0.005	0.000	0.000	0.000	0.000
234	A	312	VAL	0	-0.018	-0.001	34.342	0.004	0.004	0.000	0.000	0.000	0.000
235	A	313	ARG	1	0.773	0.853	36.628	0.046	0.046	0.000	0.000	0.000	0.000
236	A	314	ILE	0	0.015	0.001	37.192	0.003	0.003	0.000	0.000	0.000	0.000
237	A	315	HIS	0	-0.036	-0.028	34.584	0.000	0.000	0.000	0.000	0.000	0.000
238	A	316	LEU	0	-0.032	-0.009	39.103	0.002	0.002	0.000	0.000	0.000	0.000
239	A	317	LEU	0	-0.035	-0.022	42.134	0.002	0.002	0.000	0.000	0.000	0.000
240	A	318	ILE	0	0.010	0.004	39.141	0.002	0.002	0.000	0.000	0.000	0.000
241	A	319	LEU	0	-0.034	-0.015	40.890	0.002	0.002	0.000	0.000	0.000	0.000
242	A	320	HIS	0	-0.026	-0.030	44.212	0.000	0.000	0.000	0.000	0.000	0.000
243	A	321	ILE	0	0.025	0.015	45.651	0.002	0.002	0.000	0.000	0.000	0.000
244	A	322	MET	0	0.001	0.018	43.396	0.002	0.002	0.000	0.000	0.000	0.000
245	A	323	VAL	0	-0.053	-0.005	46.854	0.001	0.001	0.000	0.000	0.000	0.000
246	A	324	LYS	1	0.856	0.944	49.226	0.007	0.007	0.000	0.000	0.000	0.000
247	A	325	SER	0	-0.058	-0.038	49.059	0.001	0.001	0.000	0.000	0.000	0.000
248	A	326	ASN	0	-0.028	-0.013	50.929	0.000	0.000	0.000	0.000	0.000	0.000
249	A	327	VAL	0	0.003	0.007	46.063	0.002	0.002	0.000	0.000	0.000	0.000
250	A	328	GLU	-1	-0.956	-0.972	46.163	0.007	0.007	0.000	0.000	0.000	0.000
251	A	329	PHE	0	0.040	0.023	41.420	0.000	0.000	0.000	0.000	0.000	0.000
252	A	330	SER	0	0.022	0.020	38.215	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	331	LEU	0	0.047	0.008	39.579	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	332	GLN	0	-0.069	-0.027	35.620	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	333	GLN	0	0.040	0.005	33.457	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	334	GLU	-1	-0.768	-0.885	34.992	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	335	LEU	0	-0.020	-0.021	36.486	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	336	GLU	-1	-0.929	-0.961	32.567	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	337	GLN	0	-0.017	-0.013	29.349	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	338	LEU	0	0.041	0.042	32.311	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	339	HIS	0	0.028	0.022	32.564	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	340	LYS	1	0.909	0.943	27.289	0.047	0.047	0.000	0.000	0.000	0.000
263	A	341	SER	0	-0.039	-0.001	29.334	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	342	LEU	0	0.031	0.004	31.000	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	343	ILE	0	-0.040	-0.010	27.807	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	344	THR	0	0.024	0.010	26.183	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	345	LEU	0	-0.018	-0.001	28.048	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	346	SER	0	-0.092	-0.054	30.938	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	347	GLU	-1	-0.892	-0.939	24.937	-0.146	-0.146	0.000	0.000	0.000	0.000
270	A	348	ILE	0	0.030	0.019	26.353	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	349	TYR	0	-0.076	-0.092	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	350	ASP	-1	-0.875	-0.917	29.241	-0.124	-0.124	0.000	0.000	0.000	0.000
273	A	351	ASP	-1	-0.866	-0.928	24.847	-0.196	-0.196	0.000	0.000	0.000	0.000
274	A	352	VAL	0	-0.066	-0.052	27.914	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	353	ARG	1	0.819	0.884	30.319	0.109	0.109	0.000	0.000	0.000	0.000
276	A	354	SER	0	-0.038	-0.018	28.543	0.002	0.002	0.000	0.000	0.000	0.000
277	A	355	SER	0	-0.043	-0.016	27.526	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	356	GLY	0	-0.050	-0.013	29.803	0.002	0.002	0.000	0.000	0.000	0.000
279	A	357	GLY	0	-0.011	0.006	32.410	0.008	0.008	0.000	0.000	0.000	0.000
280	A	358	THR	0	-0.052	-0.045	33.774	0.005	0.005	0.000	0.000	0.000	0.000
281	A	359	CYS	0	0.039	0.024	33.495	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	360	PRO	0	-0.010	0.003	36.220	0.002	0.002	0.000	0.000	0.000	0.000
283	A	361	ASN	0	-0.037	-0.032	38.069	0.005	0.005	0.000	0.000	0.000	0.000
284	A	362	GLU	-1	-0.722	-0.832	36.184	-0.093	-0.093	0.000	0.000	0.000	0.000
285	A	363	ALA	0	0.013	-0.003	37.941	0.001	0.001	0.000	0.000	0.000	0.000
286	A	364	GLU	-1	-0.768	-0.845	40.975	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	365	PHE	0	0.016	0.002	36.459	0.003	0.003	0.000	0.000	0.000	0.000
288	A	366	ARG	1	0.815	0.900	33.527	0.097	0.097	0.000	0.000	0.000	0.000
289	A	367	ALA	0	-0.015	-0.004	38.807	0.001	0.001	0.000	0.000	0.000	0.000
290	A	368	TYR	0	-0.056	-0.057	38.997	0.003	0.003	0.000	0.000	0.000	0.000
291	A	369	ALA	0	0.029	0.021	36.390	0.002	0.002	0.000	0.000	0.000	0.000
292	A	370	LEU	0	-0.045	-0.019	38.045	0.001	0.001	0.000	0.000	0.000	0.000
293	A	371	LEU	0	-0.049	-0.031	41.061	0.003	0.003	0.000	0.000	0.000	0.000
294	A	372	SER	0	-0.026	-0.016	36.323	0.005	0.005	0.000	0.000	0.000	0.000
295	A	373	LYS	1	0.917	0.958	35.628	0.048	0.048	0.000	0.000	0.000	0.000
296	A	374	ILE	0	-0.001	0.011	40.009	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	375	ARG	1	0.916	0.957	43.106	0.032	0.032	0.000	0.000	0.000	0.000
298	A	376	ASP	-1	-0.829	-0.908	37.389	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	377	PRO	0	0.048	0.031	40.867	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	378	GLN	0	0.062	0.041	34.789	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	379	TYR	0	-0.002	-0.010	34.789	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	380	ASP	-1	-0.706	-0.824	38.901	-0.055	-0.055	0.000	0.000	0.000	0.000
303	A	381	GLU	-1	-0.866	-0.924	36.426	-0.094	-0.094	0.000	0.000	0.000	0.000
304	A	382	ASN	0	-0.005	-0.023	34.572	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	383	ILE	0	-0.033	-0.015	37.544	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	384	GLN	0	-0.064	-0.041	40.272	0.002	0.002	0.000	0.000	0.000	0.000
307	A	385	ARG	1	0.866	0.957	35.677	0.104	0.104	0.000	0.000	0.000	0.000
308	A	386	LEU	0	-0.027	0.003	36.001	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	387	PRO	0	0.009	0.005	38.365	0.004	0.004	0.000	0.000	0.000	0.000
310	A	388	LYS	1	1.008	1.005	41.573	0.066	0.066	0.000	0.000	0.000	0.000
311	A	389	HIS	0	0.014	-0.002	40.715	0.004	0.004	0.000	0.000	0.000	0.000
312	A	390	ILE	0	0.023	0.017	39.538	0.003	0.003	0.000	0.000	0.000	0.000
313	A	391	PHE	0	0.022	0.013	42.832	0.004	0.004	0.000	0.000	0.000	0.000
314	A	392	GLN	0	-0.037	-0.033	44.674	0.003	0.003	0.000	0.000	0.000	0.000
315	A	393	ASP	-1	-0.807	-0.894	45.145	-0.050	-0.050	0.000	0.000	0.000	0.000
316	A	394	LYS	1	0.975	0.979	47.098	0.042	0.042	0.000	0.000	0.000	0.000
317	A	395	LEU	0	-0.025	-0.006	44.735	0.003	0.003	0.000	0.000	0.000	0.000
318	A	396	VAL	0	0.069	0.029	42.718	0.001	0.001	0.000	0.000	0.000	0.000
319	A	397	GLN	0	-0.048	-0.032	45.394	0.003	0.003	0.000	0.000	0.000	0.000
320	A	398	MET	0	-0.028	-0.003	48.810	0.002	0.002	0.000	0.000	0.000	0.000
321	A	399	ALA	0	0.043	0.015	44.756	0.002	0.002	0.000	0.000	0.000	0.000
322	A	400	LEU	0	0.000	0.005	44.727	0.001	0.001	0.000	0.000	0.000	0.000
323	A	401	CYS	0	-0.046	-0.027	47.712	0.002	0.002	0.000	0.000	0.000	0.000
324	A	402	PHE	0	-0.019	-0.017	48.542	0.002	0.002	0.000	0.000	0.000	0.000
325	A	403	ARG	1	0.766	0.828	41.686	0.056	0.056	0.000	0.000	0.000	0.000
326	A	404	ARG	1	0.803	0.900	45.753	0.049	0.049	0.000	0.000	0.000	0.000
327	A	405	VAL	0	-0.061	-0.024	51.125	0.001	0.001	0.000	0.000	0.000	0.000
328	A	406	ILE	0	0.026	0.012	48.550	0.002	0.002	0.000	0.000	0.000	0.000
329	A	407	SER	0	-0.043	-0.013	50.012	0.001	0.001	0.000	0.000	0.000	0.000
330	A	408	ASN	0	0.065	0.002	50.922	0.001	0.001	0.000	0.000	0.000	0.000
331	A	409	SER	0	0.026	0.013	51.769	0.000	0.000	0.000	0.000	0.000	0.000
332	A	410	ALA	0	-0.008	-0.006	53.625	0.000	0.000	0.000	0.000	0.000	0.000
333	A	411	TYR	0	-0.099	-0.051	45.527	0.002	0.002	0.000	0.000	0.000	0.000
334	A	412	THR	0	-0.014	-0.026	50.141	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	413	GLU	-1	-0.853	-0.913	44.050	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	414	ARG	1	0.925	0.962	43.969	0.016	0.016	0.000	0.000	0.000	0.000
337	A	415	GLY	0	0.050	0.023	41.995	0.000	0.000	0.000	0.000	0.000	0.000
338	A	416	PHE	0	-0.020	0.008	42.302	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	417	VAL	0	-0.012	-0.005	43.924	0.002	0.002	0.000	0.000	0.000	0.000
340	A	418	LYS	1	0.889	0.949	46.346	0.027	0.027	0.000	0.000	0.000	0.000
341	A	419	THR	0	0.063	0.029	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	420	GLU	-1	-0.867	-0.926	50.350	-0.039	-0.039	0.000	0.000	0.000	0.000
343	A	421	ASN	0	-0.056	-0.028	53.292	0.000	0.000	0.000	0.000	0.000	0.000
344	A	422	CYS	0	-0.058	-0.014	51.738	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	423	LEU	0	-0.005	-0.003	54.265	0.001	0.001	0.000	0.000	0.000	0.000
346	A	424	ASN	0	-0.019	-0.012	54.822	0.001	0.001	0.000	0.000	0.000	0.000
347	A	425	PHE	0	-0.030	0.007	55.794	0.001	0.001	0.000	0.000	0.000	0.000
348	A	426	TYR	0	0.094	0.024	56.571	0.000	0.000	0.000	0.000	0.000	0.000
349	A	427	ALA	0	0.025	0.012	57.603	0.000	0.000	0.000	0.000	0.000	0.000
350	A	428	ARG	1	0.942	0.969	57.098	0.029	0.029	0.000	0.000	0.000	0.000
351	A	429	PHE	0	0.036	0.015	50.802	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	430	PHE	0	0.069	0.020	55.657	0.000	0.000	0.000	0.000	0.000	0.000
353	A	431	GLN	0	0.003	0.012	57.814	0.000	0.000	0.000	0.000	0.000	0.000
354	A	432	LEU	0	-0.041	-0.015	53.667	0.000	0.000	0.000	0.000	0.000	0.000
355	A	433	MET	0	-0.042	-0.016	51.064	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	434	GLN	0	-0.038	-0.026	55.038	0.002	0.002	0.000	0.000	0.000	0.000
357	A	435	SER	0	-0.016	0.008	56.043	0.001	0.001	0.000	0.000	0.000	0.000
358	A	436	PRO	0	0.019	-0.004	56.175	0.000	0.000	0.000	0.000	0.000	0.000
359	A	437	SER	0	-0.040	-0.023	55.049	0.000	0.000	0.000	0.000	0.000	0.000
360	A	438	LEU	0	-0.002	0.023	50.134	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	439	PRO	0	0.032	0.016	47.776	0.002	0.002	0.000	0.000	0.000	0.000
362	A	440	LEU	0	0.022	0.016	49.246	0.000	0.000	0.000	0.000	0.000	0.000
363	A	441	LEU	0	0.056	0.034	42.990	0.001	0.001	0.000	0.000	0.000	0.000
364	A	442	MET	0	0.021	0.018	45.112	0.000	0.000	0.000	0.000	0.000	0.000
365	A	443	GLY	0	0.017	-0.002	46.350	0.000	0.000	0.000	0.000	0.000	0.000
366	A	444	PHE	0	0.005	-0.016	45.986	0.001	0.001	0.000	0.000	0.000	0.000
367	A	445	PHE	0	0.019	0.017	39.185	0.001	0.001	0.000	0.000	0.000	0.000
368	A	446	LEU	0	0.004	-0.008	44.903	0.000	0.000	0.000	0.000	0.000	0.000
369	A	447	GLN	0	-0.001	-0.005	47.747	0.002	0.002	0.000	0.000	0.000	0.000
370	A	448	MET	0	-0.012	0.018	43.626	0.002	0.002	0.000	0.000	0.000	0.000
371	A	449	HIS	0	0.041	0.017	44.208	0.002	0.002	0.000	0.000	0.000	0.000
372	A	450	LEU	0	-0.014	0.011	48.920	0.000	0.000	0.000	0.000	0.000	0.000
373	A	451	THR	0	0.033	0.006	51.351	0.000	0.000	0.000	0.000	0.000	0.000
374	A	452	ASP	-1	-0.849	-0.922	48.098	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	453	ILE	0	-0.042	-0.025	50.877	0.000	0.000	0.000	0.000	0.000	0.000
376	A	454	ARG	1	0.844	0.932	53.777	0.015	0.015	0.000	0.000	0.000	0.000
377	A	455	PHE	0	0.009	0.021	54.489	0.000	0.000	0.000	0.000	0.000	0.000
378	A	456	TYR	0	0.022	-0.023	50.792	0.000	0.000	0.000	0.000	0.000	0.000
379	A	457	ALA	0	-0.006	0.011	56.436	0.000	0.000	0.000	0.000	0.000	0.000
380	A	458	LEU	0	-0.002	0.002	59.187	0.000	0.000	0.000	0.000	0.000	0.000
381	A	459	ARG	1	0.829	0.912	57.836	0.015	0.015	0.000	0.000	0.000	0.000
382	A	460	ALA	0	-0.005	-0.004	59.560	0.000	0.000	0.000	0.000	0.000	0.000
383	A	461	LEU	0	0.034	0.012	61.282	0.000	0.000	0.000	0.000	0.000	0.000
384	A	462	SER	0	-0.035	-0.009	63.419	0.001	0.001	0.000	0.000	0.000	0.000
385	A	463	HIS	0	0.001	0.004	60.404	0.001	0.001	0.000	0.000	0.000	0.000
386	A	464	THR	0	-0.075	-0.037	65.485	0.000	0.000	0.000	0.000	0.000	0.000
387	A	465	LEU	0	-0.042	-0.003	68.116	0.000	0.000	0.000	0.000	0.000	0.000
388	A	466	ASN	0	0.040	0.007	70.621	0.001	0.001	0.000	0.000	0.000	0.000
389	A	467	LYS	1	1.010	0.998	72.019	0.010	0.010	0.000	0.000	0.000	0.000
390	A	468	LYS	1	0.916	0.958	73.841	0.011	0.011	0.000	0.000	0.000	0.000
391	A	469	HIS	0	-0.067	-0.035	73.085	0.000	0.000	0.000	0.000	0.000	0.000
392	A	470	LYS	1	0.965	0.986	74.352	0.010	0.010	0.000	0.000	0.000	0.000
393	A	471	PRO	0	0.058	0.030	71.756	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	472	ILE	0	-0.014	-0.001	68.544	0.000	0.000	0.000	0.000	0.000	0.000
395	A	473	PRO	0	0.037	0.012	70.035	0.000	0.000	0.000	0.000	0.000	0.000
396	A	474	PHE	0	0.065	0.011	66.624	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	475	ILE	0	0.024	0.023	67.766	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	476	TYR	0	-0.033	-0.011	67.725	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	477	LEU	0	0.050	0.006	64.421	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	478	GLU	-1	-0.780	-0.871	63.840	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	479	ASN	0	-0.012	-0.003	63.754	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	480	MET	0	-0.065	-0.015	62.126	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	481	LEU	0	-0.053	-0.033	59.032	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	482	LEU	0	0.016	0.009	58.326	0.000	0.000	0.000	0.000	0.000	0.000
405	A	483	PHE	0	-0.023	-0.018	58.772	0.000	0.000	0.000	0.000	0.000	0.000
406	A	484	ASN	0	-0.001	-0.007	56.581	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	485	ASN	0	-0.037	-0.030	60.906	0.001	0.001	0.000	0.000	0.000	0.000
408	A	486	ARG	1	0.896	0.929	63.559	0.007	0.007	0.000	0.000	0.000	0.000
409	A	487	GLN	0	0.008	0.003	62.361	0.000	0.000	0.000	0.000	0.000	0.000
410	A	488	GLU	-1	-0.770	-0.866	56.802	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	489	ILE	0	-0.002	0.003	60.435	0.000	0.000	0.000	0.000	0.000	0.000
412	A	490	ILE	0	0.015	0.008	62.552	0.000	0.000	0.000	0.000	0.000	0.000
413	A	491	GLU	-1	-0.906	-0.958	59.018	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	492	PHE	0	-0.053	-0.025	55.791	0.000	0.000	0.000	0.000	0.000	0.000
415	A	493	CYS	0	-0.063	-0.038	59.402	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	494	ASN	0	0.045	0.021	61.459	0.000	0.000	0.000	0.000	0.000	0.000
417	A	495	TYR	0	-0.061	-0.037	51.585	0.000	0.000	0.000	0.000	0.000	0.000
418	A	496	TYR	0	-0.105	-0.074	52.733	0.000	0.000	0.000	0.000	0.000	0.000
419	A	497	SER	0	-0.023	-0.014	58.844	0.000	0.000	0.000	0.000	0.000	0.000
420	A	498	ILE	0	-0.073	-0.029	61.170	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	499	GLU	-1	-0.885	-0.953	64.248	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	500	ILE	0	-0.002	-0.003	65.532	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	501	ILE	0	-0.040	-0.025	69.357	0.001	0.001	0.000	0.000	0.000	0.000
424	A	502	ASN	0	-0.043	-0.035	73.077	0.000	0.000	0.000	0.000	0.000	0.000
425	A	503	GLY	0	0.023	0.023	71.671	0.000	0.000	0.000	0.000	0.000	0.000
426	A	504	ASP	-1	-0.921	-0.961	71.047	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	505	ALA	0	0.009	0.005	70.751	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	506	ALA	0	0.062	0.031	66.340	0.001	0.001	0.000	0.000	0.000	0.000
429	A	507	ASP	-1	-0.820	-0.893	68.500	-0.009	-0.009	0.000	0.000	0.000	0.000
430	A	508	LEU	0	0.010	0.026	64.558	0.000	0.000	0.000	0.000	0.000	0.000
431	A	509	LYS	1	0.849	0.914	65.669	0.008	0.008	0.000	0.000	0.000	0.000
432	A	510	THR	0	-0.071	-0.063	66.670	0.000	0.000	0.000	0.000	0.000	0.000
433	A	511	LEU	0	0.031	0.033	59.337	0.000	0.000	0.000	0.000	0.000	0.000
434	A	512	GLN	0	0.033	0.009	61.601	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	513	HIS	0	0.011	0.027	56.222	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	514	TYR	0	0.026	-0.006	56.150	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	515	SER	0	-0.067	-0.057	50.368	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	516	HIS	0	0.073	0.067	47.041	0.002	0.002	0.000	0.000	0.000	0.000
439	A	517	LYS	1	0.952	0.995	44.555	0.016	0.016	0.000	0.000	0.000	0.000
440	A	518	LEU	0	0.015	0.007	49.976	0.000	0.000	0.000	0.000	0.000	0.000
441	A	519	SER	0	-0.047	-0.025	49.673	0.000	0.000	0.000	0.000	0.000	0.000
442	A	520	GLU	-1	-0.934	-0.967	49.165	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	521	THR	0	0.004	0.000	50.575	0.002	0.002	0.000	0.000	0.000	0.000
444	A	522	GLN	0	0.013	0.020	44.463	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	523	PRO	0	-0.034	-0.013	45.953	0.000	0.000	0.000	0.000	0.000	0.000
446	A	524	LEU	0	0.041	0.035	49.243	0.001	0.001	0.000	0.000	0.000	0.000
447	A	525	LYS	1	0.921	0.976	49.695	0.003	0.003	0.000	0.000	0.000	0.000
448	A	526	LYS	1	0.890	0.935	45.155	0.017	0.017	0.000	0.000	0.000	0.000
449	A	527	THR	0	0.007	-0.026	49.578	0.001	0.001	0.000	0.000	0.000	0.000
450	A	528	TYR	0	0.012	-0.009	51.006	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	529	LEU	0	0.053	0.030	53.000	0.000	0.000	0.000	0.000	0.000	0.000
452	A	530	THR	0	0.024	0.000	55.560	0.000	0.000	0.000	0.000	0.000	0.000
453	A	531	CYS	0	-0.024	-0.003	56.501	0.000	0.000	0.000	0.000	0.000	0.000
454	A	532	LEU	0	0.005	0.002	51.363	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	533	GLU	-1	-0.758	-0.862	53.718	-0.010	-0.010	0.000	0.000	0.000	0.000
456	A	534	ARG	1	0.905	0.943	54.976	0.011	0.011	0.000	0.000	0.000	0.000
457	A	535	ARG	1	0.836	0.904	52.862	0.024	0.024	0.000	0.000	0.000	0.000
458	A	536	LEU	0	0.032	0.023	49.585	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	537	GLN	0	-0.024	-0.014	53.199	0.001	0.001	0.000	0.000	0.000	0.000
460	A	538	LYS	1	0.877	0.953	55.778	0.015	0.015	0.000	0.000	0.000	0.000
461	A	539	THR	0	-0.025	0.000	51.284	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	540	THR	0	0.025	0.013	49.876	0.001	0.001	0.000	0.000	0.000	0.000
463	A	541	TYR	0	0.064	0.012	45.692	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	542	LYS	1	0.949	0.981	44.353	0.013	0.013	0.000	0.000	0.000	0.000
465	A	543	GLY	0	-0.001	-0.001	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	544	LEU	0	-0.032	-0.013	46.072	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	545	ILE	0	-0.001	0.010	40.221	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	546	ASN	0	-0.007	-0.001	41.440	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	547	GLY	0	-0.029	0.003	43.093	-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:79:PRO)