FMO DATABASE

FMODB ID: LJL69

Calculation Name: 4YUB-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XQN6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	506
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8509386.983005
FMO2-HF: Nuclear repulsion	8321460.259424
FMO2-HF: Total energy	-187926.72358
FMO2-MP2: Total energy	-188477.768327

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:15:ACE )

Summations of interaction energy for fragment #1(A:15:ACE )

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.
24.784	-6.606	37.984	2.156	-8.749	-0.001

Interaction energy analysis for fragmet #1(A:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : -0.099

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	17	LEU	0	-0.044	-0.011	3.124	3.423	2.174	-0.021	1.934	-0.664	0.000
4	A	18	THR	0	-0.020	-0.022	4.646	-0.034	0.011	0.000	-0.006	-0.038	0.000
5	A	19	ASP	-1	-0.831	-0.895	7.362	0.133	0.133	0.000	0.000	0.000	0.000
6	A	20	LEU	0	0.033	0.014	10.764	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	21	TYR	0	0.047	-0.004	12.130	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	22	GLN	0	0.076	0.033	6.677	0.016	0.016	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.028	0.015	11.776	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	24	THR	0	-0.018	0.001	13.099	0.010	0.010	0.000	0.000	0.000	0.000
11	A	25	MET	0	-0.046	-0.022	14.126	0.007	0.007	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.008	0.000	13.024	0.004	0.004	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.010	0.011	15.093	0.008	0.008	0.000	0.000	0.000	0.000
14	A	28	GLY	0	0.024	0.002	18.154	0.009	0.009	0.000	0.000	0.000	0.000
15	A	29	TYR	0	-0.019	-0.018	15.370	0.009	0.009	0.000	0.000	0.000	0.000
16	A	30	TRP	0	-0.010	-0.010	18.307	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.946	0.985	20.092	0.065	0.065	0.000	0.000	0.000	0.000
18	A	32	ALA	0	-0.054	-0.034	22.656	0.006	0.006	0.000	0.000	0.000	0.000
19	A	33	GLY	0	-0.013	0.006	23.669	0.007	0.007	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.961	0.980	20.967	0.017	0.017	0.000	0.000	0.000	0.000
21	A	35	ALA	0	-0.024	-0.013	17.589	0.002	0.002	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.934	0.949	17.250	0.096	0.096	0.000	0.000	0.000	0.000
23	A	37	ASP	-1	-0.822	-0.893	19.524	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	38	ALA	0	0.004	0.014	19.034	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	39	ALA	0	-0.018	-0.019	16.727	0.008	0.008	0.000	0.000	0.000	0.000
26	A	40	GLU	-1	-0.847	-0.930	17.430	0.063	0.063	0.000	0.000	0.000	0.000
27	A	41	PHE	0	-0.012	-0.025	14.141	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.858	-0.946	16.181	0.103	0.103	0.000	0.000	0.000	0.000
29	A	43	LEU	0	0.007	0.014	10.999	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	44	PHE	0	0.032	0.022	15.035	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	45	PHE	0	0.019	-0.001	17.490	0.015	0.015	0.000	0.000	0.000	0.000
32	A	46	ARG	1	0.922	0.949	19.409	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	47	ARG	1	0.935	0.968	22.004	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	48	CYS	0	0.063	0.031	23.459	0.008	0.008	0.000	0.000	0.000	0.000
35	A	49	PRO	0	-0.001	0.026	22.375	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	50	PHE	0	-0.009	-0.032	22.504	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	51	GLY	0	-0.025	0.000	27.108	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.014	0.021	28.118	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	53	ALA	0	0.024	-0.015	28.367	0.003	0.003	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.055	-0.015	25.257	0.002	0.002	0.000	0.000	0.000	0.000
41	A	55	ALA	0	-0.012	-0.011	20.537	0.003	0.003	0.000	0.000	0.000	0.000
42	A	56	LEU	0	-0.011	-0.019	20.962	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	57	ALA	0	0.001	0.015	18.147	0.020	0.020	0.000	0.000	0.000	0.000
44	A	58	ALA	0	0.004	-0.002	16.289	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.050	0.029	12.297	0.036	0.036	0.000	0.000	0.000	0.000
46	A	60	LEU	0	0.006	0.010	11.112	0.080	0.080	0.000	0.000	0.000	0.000
47	A	61	ARG	1	0.776	0.840	12.088	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.826	-0.922	8.463	0.372	0.372	0.000	0.000	0.000	0.000
49	A	63	CYS	0	0.001	-0.005	6.842	0.117	0.117	0.000	0.000	0.000	0.000
50	A	64	VAL	0	0.024	0.016	7.625	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.909	0.970	8.201	-0.323	-0.323	0.000	0.000	0.000	0.000
52	A	66	PHE	0	-0.066	0.090	2.271	21.258	-7.815	33.614	2.314	-6.855	0.002
53	A	67	LEU	0	-0.011	-0.004	5.996	-0.374	-0.374	0.000	0.000	0.000	0.000
54	A	68	ARG	1	0.934	0.974	7.723	0.225	0.225	0.000	0.000	0.000	0.000
55	A	69	ALA	0	-0.069	-0.028	5.912	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	70	PHE	0	0.040	0.014	4.361	-0.515	-0.405	0.000	-0.073	-0.037	0.000
57	A	71	ARG	1	0.862	0.953	5.378	0.611	0.541	0.000	-0.011	0.082	0.000
58	A	72	LEU	0	0.036	-0.023	8.350	0.149	0.149	0.000	0.000	0.000	0.000
59	A	73	ARG	1	0.863	0.979	8.340	0.657	0.657	0.000	0.000	0.000	0.000
60	A	74	ASP	-1	-0.801	-0.922	12.093	-0.345	-0.345	0.000	0.000	0.000	0.000
61	A	75	ALA	0	-0.031	-0.025	14.996	0.025	0.025	0.000	0.000	0.000	0.000
62	A	76	ASP	-1	-0.864	-0.937	10.357	-0.607	-0.607	0.000	0.000	0.000	0.000
63	A	77	VAL	0	-0.042	-0.035	12.412	0.034	0.034	0.000	0.000	0.000	0.000
64	A	78	GLN	0	-0.017	-0.010	14.148	0.048	0.048	0.000	0.000	0.000	0.000
65	A	79	PHE	0	0.008	0.042	13.572	0.029	0.029	0.000	0.000	0.000	0.000
66	A	80	LEU	0	0.014	0.012	11.670	0.037	0.037	0.000	0.000	0.000	0.000
67	A	81	ALA	0	0.048	0.014	15.690	0.005	0.005	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.090	-0.071	18.868	0.023	0.023	0.000	0.000	0.000	0.000
69	A	83	VAL	0	-0.024	-0.009	17.151	0.001	0.001	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.010	-0.012	18.414	0.016	0.016	0.000	0.000	0.000	0.000
71	A	85	PRO	0	-0.034	-0.017	21.156	0.007	0.007	0.000	0.000	0.000	0.000
72	A	86	PRO	0	0.006	0.064	23.307	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.956	-0.993	25.300	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	88	THR	0	-0.021	-0.054	20.845	0.002	0.002	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.879	-0.978	22.641	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	90	PRO	0	-0.018	0.035	23.584	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.050	0.043	22.883	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	92	PHE	0	-0.042	-0.048	19.730	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	93	PHE	0	-0.002	-0.005	16.639	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.951	-0.981	16.603	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	95	HIS	0	0.055	0.008	15.226	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	96	LEU	0	-0.023	-0.007	12.488	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	97	ARG	1	0.886	0.952	12.287	0.166	0.166	0.000	0.000	0.000	0.000
84	A	98	ALA	0	-0.026	-0.006	14.367	0.003	0.003	0.000	0.000	0.000	0.000
85	A	99	LEU	0	-0.044	0.013	9.620	0.040	0.040	0.000	0.000	0.000	0.000
86	A	100	ASP	-1	-0.811	-0.927	11.592	-0.363	-0.363	0.000	0.000	0.000	0.000
87	A	101	CYS	0	-0.163	-0.071	8.053	0.025	0.025	0.000	0.000	0.000	0.000
88	A	102	SER	0	0.102	0.034	10.838	0.051	0.051	0.000	0.000	0.000	0.000
89	A	103	GLU	-1	-0.991	-0.986	14.566	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	104	VAL	0	-0.046	-0.023	11.098	0.016	0.016	0.000	0.000	0.000	0.000
91	A	105	THR	0	-0.028	-0.019	14.232	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	106	VAL	0	-0.003	0.000	11.888	0.013	0.013	0.000	0.000	0.000	0.000
93	A	107	ARG	1	0.916	0.960	15.213	-0.074	-0.074	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.055	-0.002	15.645	0.019	0.019	0.000	0.000	0.000	0.000
95	A	109	LEU	0	0.023	0.031	17.499	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	110	PRO	0	-0.002	0.013	18.187	0.019	0.019	0.000	0.000	0.000	0.000
97	A	111	GLU	-1	-0.795	-0.902	16.279	0.237	0.237	0.000	0.000	0.000	0.000
98	A	112	GLY	0	-0.012	-0.017	19.553	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	113	SER	0	-0.006	-0.014	21.419	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.011	-0.008	22.451	0.011	0.011	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.013	0.000	21.187	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	116	PHE	0	0.047	0.018	23.072	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	PRO	0	-0.024	0.002	22.985	0.006	0.006	0.000	0.000	0.000	0.000
104	A	118	GLY	0	-0.009	-0.013	23.096	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.035	-0.008	22.976	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	120	PRO	0	-0.012	-0.007	19.122	0.015	0.015	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.007	-0.004	15.746	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	122	LEU	0	-0.005	-0.021	11.513	0.004	0.004	0.000	0.000	0.000	0.000
109	A	123	GLN	0	-0.011	0.003	15.654	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	124	VAL	0	0.030	0.019	11.099	0.001	0.001	0.000	0.000	0.000	0.000
111	A	125	SER	0	0.003	-0.002	14.275	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	126	GLY	0	0.075	0.020	15.214	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	127	PRO	0	0.029	0.027	14.459	0.010	0.010	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.013	0.001	14.543	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	129	LEU	0	-0.034	-0.005	12.987	0.013	0.013	0.000	0.000	0.000	0.000
116	A	130	VAL	0	0.000	-0.008	10.399	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	131	VAL	0	0.025	0.001	9.758	0.005	0.005	0.000	0.000	0.000	0.000
118	A	132	GLN	0	-0.001	0.032	10.611	0.054	0.054	0.000	0.000	0.000	0.000
119	A	133	LEU	0	0.004	-0.002	7.283	0.065	0.065	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.031	-0.018	5.487	0.073	0.073	0.000	0.000	0.000	0.000
121	A	135	GLU	-1	-0.923	-0.959	6.553	0.408	0.408	0.000	0.000	0.000	0.000
122	A	136	THR	0	0.000	-0.001	4.532	0.017	0.042	0.000	-0.009	-0.015	0.000
123	A	137	PRO	0	-0.021	-0.004	2.017	0.688	-0.581	4.387	-1.922	-1.197	-0.003
124	A	138	LEU	0	0.006	0.007	3.938	-0.341	-0.250	0.004	-0.071	-0.025	0.000
125	A	139	LEU	0	0.000	-0.004	7.131	-0.149	-0.149	0.000	0.000	0.000	0.000
126	A	140	CYM	-1	-0.923	-0.941	6.707	0.863	0.863	0.000	0.000	0.000	0.000
127	A	141	LEU	0	-0.008	-0.020	5.321	-0.234	-0.234	0.000	0.000	0.000	0.000
128	A	142	VAL	0	0.022	0.010	8.729	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	143	SER	0	-0.036	-0.007	11.422	-0.123	-0.123	0.000	0.000	0.000	0.000
130	A	144	TYR	0	-0.007	-0.006	12.050	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	145	ALA	0	0.029	0.012	13.019	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	146	SER	0	0.032	0.015	14.739	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.061	0.011	16.659	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.011	-0.007	16.966	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	149	ALA	0	-0.001	0.008	18.972	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	150	THR	0	-0.031	-0.053	20.660	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	151	ASN	0	-0.020	-0.006	22.405	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	152	ALA	0	0.034	0.019	23.517	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	153	ALA	0	0.004	0.022	25.085	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	154	ARG	1	0.838	0.907	26.872	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	155	LEU	0	0.024	0.017	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	156	ARG	1	0.844	0.919	29.337	-0.074	-0.074	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.055	-0.042	31.068	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	158	ILE	0	-0.053	-0.012	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.002	-0.001	33.659	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.013	0.022	34.971	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	161	PRO	0	-0.038	0.007	35.021	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.899	-1.004	36.019	0.038	0.038	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.903	0.961	35.458	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	164	ARG	1	0.938	0.973	34.261	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	165	LEU	0	0.060	0.049	34.152	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.001	0.010	29.799	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	GLU	-1	-0.834	-0.916	28.538	0.069	0.069	0.000	0.000	0.000	0.000
154	A	168	MET	0	-0.005	0.039	20.670	0.001	0.001	0.000	0.000	0.000	0.000
155	A	169	GLY	0	0.086	0.003	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.072	-0.047	20.367	0.009	0.009	0.000	0.000	0.000	0.000
157	A	171	ARG	1	1.002	1.000	24.257	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.932	0.955	20.114	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	173	ALA	0	0.005	0.025	17.633	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	GLN	0	-0.014	-0.005	11.369	0.040	0.040	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.010	-0.003	15.248	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	176	PRO	0	0.048	0.048	10.647	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	177	ASP	-1	-0.869	-0.945	9.136	0.270	0.270	0.000	0.000	0.000	0.000
164	A	178	GLY	0	0.015	-0.012	11.744	0.014	0.014	0.000	0.000	0.000	0.000
165	A	179	GLY	0	0.010	-0.013	13.971	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	180	LEU	0	0.015	0.028	12.752	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	181	THR	0	-0.012	0.002	11.285	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	182	ALA	0	0.072	0.037	14.626	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	183	SER	0	0.034	0.045	17.514	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	184	THR	0	-0.032	-0.025	16.465	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	185	TYR	0	-0.040	-0.054	12.801	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.015	-0.037	18.854	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	187	TYR	0	-0.036	0.001	21.858	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	188	LEU	0	-0.012	-0.012	19.162	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	189	GLY	0	0.036	0.006	22.636	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	190	GLY	0	-0.024	0.001	24.297	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	191	PHE	0	0.010	-0.010	25.452	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.849	-0.916	27.252	0.064	0.064	0.000	0.000	0.000	0.000
179	A	193	SER	0	-0.047	-0.038	26.806	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	194	SER	0	-0.088	-0.016	23.219	0.008	0.008	0.000	0.000	0.000	0.000
181	A	195	SER	0	0.089	0.039	25.228	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	196	ASN	0	-0.032	-0.025	18.919	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	197	VAL	0	0.109	0.044	22.009	0.001	0.001	0.000	0.000	0.000	0.000
184	A	198	LEU	0	-0.023	-0.014	16.852	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.021	0.004	18.533	0.002	0.002	0.000	0.000	0.000	0.000
186	A	200	GLY	0	0.027	0.024	19.453	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	201	GLN	0	-0.071	-0.032	20.530	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	202	LEU	0	-0.035	-0.014	15.031	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	203	ARG	1	0.866	0.925	12.560	-0.220	-0.220	0.000	0.000	0.000	0.000
190	A	204	GLY	0	0.024	0.035	19.817	0.002	0.002	0.000	0.000	0.000	0.000
191	A	205	VAL	0	-0.065	-0.031	20.973	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	PRO	0	0.012	0.014	23.922	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	207	VAL	0	0.017	-0.005	25.036	0.005	0.005	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.042	-0.025	27.576	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	209	GLY	0	0.044	0.021	29.119	0.004	0.004	0.000	0.000	0.000	0.000
196	A	210	THR	0	-0.035	-0.022	30.373	0.002	0.002	0.000	0.000	0.000	0.000
197	A	211	LEU	0	0.013	0.018	33.055	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	212	ALA	0	-0.001	-0.022	33.082	0.004	0.004	0.000	0.000	0.000	0.000
199	A	213	HIS	0	0.087	0.046	34.826	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	214	SER	0	0.010	-0.001	33.571	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	PHE	0	-0.056	-0.006	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	216	VAL	0	0.069	0.028	37.941	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	217	THR	0	-0.023	-0.022	39.713	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	218	SER	0	-0.116	-0.041	39.394	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	219	PHE	0	-0.005	0.011	40.999	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	220	SER	0	0.025	-0.010	44.896	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.004	-0.005	48.225	0.000	0.000	0.000	0.000	0.000	0.000
208	A	222	SER	0	-0.058	-0.010	49.936	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	GLU	-1	-0.914	-0.962	48.965	0.013	0.013	0.000	0.000	0.000	0.000
210	A	224	VAL	0	-0.001	-0.014	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	225	PRO	0	0.009	0.012	49.129	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	PRO	0	-0.033	-0.018	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	227	ASP	-1	-0.813	-0.921	47.961	0.008	0.008	0.000	0.000	0.000	0.000
214	A	228	PRO	0	-0.047	-0.002	48.436	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	MET	0	-0.082	-0.034	50.613	0.001	0.001	0.000	0.000	0.000	0.000
216	A	230	LEU	0	0.008	0.011	47.119	0.000	0.000	0.000	0.000	0.000	0.000
217	A	231	ALA	0	0.026	-0.002	48.929	0.000	0.000	0.000	0.000	0.000	0.000
218	A	232	PRO	0	0.059	0.031	50.647	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	ALA	0	-0.033	0.003	49.638	0.000	0.000	0.000	0.000	0.000	0.000
220	A	234	ALA	0	-0.037	-0.009	50.605	0.000	0.000	0.000	0.000	0.000	0.000
221	A	235	GLY	0	-0.005	-0.037	52.698	0.000	0.000	0.000	0.000	0.000	0.000
222	A	236	GLU	-1	-0.964	-0.963	53.023	0.006	0.006	0.000	0.000	0.000	0.000
223	A	237	GLY	0	0.010	0.009	54.781	0.000	0.000	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.037	-0.011	55.361	0.000	0.000	0.000	0.000	0.000	0.000
225	A	239	GLY	0	0.008	-0.004	53.163	0.001	0.001	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.030	-0.035	53.970	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	241	ASP	-1	-0.797	-0.931	53.372	0.010	0.010	0.000	0.000	0.000	0.000
228	A	242	LEU	0	-0.023	-0.010	48.433	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	ALA	0	0.027	0.026	51.704	0.001	0.001	0.000	0.000	0.000	0.000
230	A	244	ALA	0	0.033	0.009	53.008	0.000	0.000	0.000	0.000	0.000	0.000
231	A	245	LYS	1	0.855	0.928	55.320	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	246	ALA	0	0.014	0.005	52.176	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	GLN	0	-0.052	-0.025	54.199	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	VAL	0	0.008	0.001	56.962	0.000	0.000	0.000	0.000	0.000	0.000
235	A	249	TRP	0	-0.028	-0.015	56.011	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	LEU	0	-0.015	-0.013	54.215	0.001	0.001	0.000	0.000	0.000	0.000
237	A	251	GLU	-1	-0.944	-0.988	57.060	0.011	0.011	0.000	0.000	0.000	0.000
238	A	252	GLN	0	-0.005	-0.003	60.117	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	VAL	0	-0.014	0.007	54.711	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	CYS	0	-0.019	-0.004	57.326	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	ALA	0	-0.005	0.009	59.227	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	HIS	0	-0.006	-0.005	57.587	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	LEU	0	-0.062	-0.040	54.655	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	GLY	0	-0.036	0.010	59.318	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	LEU	0	-0.073	-0.045	55.652	0.001	0.001	0.000	0.000	0.000	0.000
246	A	260	GLY	0	-0.016	-0.006	60.099	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	261	VAL	0	0.048	0.011	58.962	0.001	0.001	0.000	0.000	0.000	0.000
248	A	262	GLN	0	-0.016	-0.016	57.977	0.000	0.000	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.865	-0.917	55.886	0.016	0.016	0.000	0.000	0.000	0.000
250	A	264	PRO	0	-0.016	-0.001	52.874	0.001	0.001	0.000	0.000	0.000	0.000
251	A	265	HIS	0	0.044	0.039	48.182	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	PRO	0	0.030	-0.006	50.500	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	GLY	0	0.033	0.020	47.884	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	GLU	-1	-0.766	-0.895	45.173	0.023	0.023	0.000	0.000	0.000	0.000
255	A	269	ARG	1	0.919	0.983	46.119	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	270	ALA	0	0.032	0.015	47.005	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	ALA	0	-0.015	0.013	42.341	0.000	0.000	0.000	0.000	0.000	0.000
258	A	272	PHE	0	-0.088	-0.046	42.869	0.001	0.001	0.000	0.000	0.000	0.000
259	A	273	VAL	0	0.054	0.024	44.512	0.000	0.000	0.000	0.000	0.000	0.000
260	A	274	ALA	0	0.004	0.000	42.978	0.000	0.000	0.000	0.000	0.000	0.000
261	A	275	TYR	0	-0.005	-0.012	36.807	0.001	0.001	0.000	0.000	0.000	0.000
262	A	276	ALA	0	-0.012	-0.020	41.546	0.000	0.000	0.000	0.000	0.000	0.000
263	A	277	LEU	0	0.003	0.004	44.168	0.000	0.000	0.000	0.000	0.000	0.000
264	A	278	ALA	0	-0.036	0.000	39.203	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	279	PHE	0	-0.092	-0.045	35.344	0.001	0.001	0.000	0.000	0.000	0.000
266	A	280	PRO	0	0.057	0.037	40.883	0.001	0.001	0.000	0.000	0.000	0.000
267	A	281	ARG	1	0.911	0.940	41.948	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	282	ALA	0	-0.027	-0.017	38.661	0.001	0.001	0.000	0.000	0.000	0.000
269	A	283	PHE	0	0.052	0.036	39.789	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	GLN	0	-0.051	-0.037	36.560	0.002	0.002	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.055	0.029	41.176	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	286	LEU	0	-0.051	-0.014	37.390	0.001	0.001	0.000	0.000	0.000	0.000
273	A	287	LEU	0	0.008	-0.008	41.014	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	288	ASP	-1	-0.805	-0.940	40.843	0.033	0.033	0.000	0.000	0.000	0.000
275	A	289	THR	0	-0.013	0.015	41.603	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	TYR	0	0.014	0.010	42.930	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	291	SER	0	-0.022	0.008	46.439	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	VAL	0	0.090	0.036	45.484	0.000	0.000	0.000	0.000	0.000	0.000
279	A	293	TRP	0	-0.037	-0.015	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	294	ARG	1	0.913	0.923	51.634	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	295	SER	0	-0.026	-0.031	48.838	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	GLY	0	0.070	0.053	46.906	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.051	-0.031	47.628	0.000	0.000	0.000	0.000	0.000	0.000
284	A	298	PRO	0	0.036	0.016	49.510	0.000	0.000	0.000	0.000	0.000	0.000
285	A	299	ASN	0	0.025	0.009	48.868	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	300	PHE	0	-0.006	-0.006	44.413	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	LEU	0	-0.023	-0.017	48.425	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ALA	0	0.010	0.011	51.585	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	303	VAL	0	-0.022	-0.018	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	304	ALA	0	-0.074	-0.054	48.324	0.000	0.000	0.000	0.000	0.000	0.000
291	A	305	LEU	0	-0.003	0.019	49.679	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	ALA	0	0.024	0.031	52.428	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	307	LEU	0	-0.023	-0.031	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	GLY	0	0.010	0.016	50.886	0.001	0.001	0.000	0.000	0.000	0.000
295	A	309	GLU	-1	-0.829	-0.904	52.455	0.011	0.011	0.000	0.000	0.000	0.000
296	A	310	LEU	0	-0.073	-0.034	51.956	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	311	GLY	0	-0.002	0.002	52.545	0.000	0.000	0.000	0.000	0.000	0.000
298	A	312	TYR	0	-0.105	-0.046	46.621	0.001	0.001	0.000	0.000	0.000	0.000
299	A	313	ARG	1	0.972	0.975	46.830	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	314	ALA	0	-0.004	0.016	45.020	0.001	0.001	0.000	0.000	0.000	0.000
301	A	315	VAL	0	-0.019	-0.017	39.354	0.000	0.000	0.000	0.000	0.000	0.000
302	A	316	GLY	0	-0.034	-0.018	40.466	0.002	0.002	0.000	0.000	0.000	0.000
303	A	317	VAL	0	0.007	0.013	41.428	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	318	ARG	1	0.918	0.954	32.979	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	319	LEU	0	-0.028	0.008	39.775	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	320	ASP	-1	-0.829	-0.916	35.500	0.048	0.048	0.000	0.000	0.000	0.000
307	A	321	SER	0	-0.066	-0.023	38.232	0.001	0.001	0.000	0.000	0.000	0.000
308	A	322	GLY	0	0.042	0.009	40.769	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	ASP	-1	-0.850	-0.928	42.601	0.035	0.035	0.000	0.000	0.000	0.000
310	A	324	LEU	0	0.031	0.007	38.745	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.003	-0.003	43.001	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	GLN	0	-0.006	0.015	44.526	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	327	GLN	0	0.018	-0.003	44.655	0.000	0.000	0.000	0.000	0.000	0.000
314	A	328	ALA	0	0.017	0.010	44.064	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	329	GLN	0	0.061	0.014	46.139	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	330	GLU	-1	-0.926	-0.960	49.356	0.022	0.022	0.000	0.000	0.000	0.000
317	A	331	ILE	0	-0.014	-0.015	45.593	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.858	0.946	44.708	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	333	LYS	1	0.872	0.948	50.382	-0.024	-0.024	0.000	0.000	0.000	0.000
320	A	334	VAL	0	0.028	0.016	51.996	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	335	PHE	0	0.008	0.002	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	336	ARG	1	0.955	0.981	52.350	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	337	ALA	0	-0.060	-0.047	54.881	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.024	0.011	54.582	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	339	ALA	0	0.022	0.022	54.143	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	340	ALA	0	-0.019	-0.004	55.989	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	341	GLN	0	-0.035	0.002	59.612	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	342	PHE	0	-0.065	-0.048	57.425	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	GLN	0	-0.043	-0.010	59.251	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	344	VAL	0	-0.013	-0.012	53.361	0.000	0.000	0.000	0.000	0.000	0.000
331	A	345	PRO	0	0.037	0.004	54.222	0.001	0.001	0.000	0.000	0.000	0.000
332	A	346	TRP	0	0.027	0.008	48.862	0.001	0.001	0.000	0.000	0.000	0.000
333	A	347	LEU	0	-0.015	-0.003	49.290	0.001	0.001	0.000	0.000	0.000	0.000
334	A	348	GLU	-1	-0.923	-0.957	49.630	0.021	0.021	0.000	0.000	0.000	0.000
335	A	349	SER	0	-0.045	-0.043	46.864	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	VAL	0	-0.040	0.009	44.465	0.001	0.001	0.000	0.000	0.000	0.000
337	A	351	LEU	0	-0.032	-0.014	38.765	0.001	0.001	0.000	0.000	0.000	0.000
338	A	352	ILE	0	0.009	-0.003	41.539	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	353	VAL	0	-0.041	-0.022	35.258	0.002	0.002	0.000	0.000	0.000	0.000
340	A	354	VAL	0	0.041	0.017	36.895	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	355	SER	0	-0.060	-0.047	32.899	0.005	0.005	0.000	0.000	0.000	0.000
342	A	356	ASN	0	-0.008	0.001	33.066	0.001	0.001	0.000	0.000	0.000	0.000
343	A	357	ASN	0	0.067	0.045	32.791	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	358	ILE	0	-0.059	-0.036	28.465	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	ASP	-1	-0.885	-0.961	30.918	0.063	0.063	0.000	0.000	0.000	0.000
346	A	360	GLU	-1	-0.861	-0.945	30.776	0.078	0.078	0.000	0.000	0.000	0.000
347	A	361	GLU	-1	-0.953	-0.965	33.727	0.045	0.045	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.014	-0.008	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.041	-0.030	32.272	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	364	ALA	0	0.011	0.003	36.319	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.885	0.975	38.933	-0.039	-0.039	0.000	0.000	0.000	0.000
352	A	366	LEU	0	-0.033	-0.010	37.607	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	367	ALA	0	0.021	0.040	37.490	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	368	GLN	0	-0.033	-0.013	39.595	0.002	0.002	0.000	0.000	0.000	0.000
355	A	369	GLU	-1	-0.845	-0.949	42.522	0.036	0.036	0.000	0.000	0.000	0.000
356	A	370	GLY	0	-0.074	-0.031	45.750	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	SER	0	-0.046	-0.037	42.063	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	372	GLU	-1	-0.872	-0.950	45.065	0.029	0.029	0.000	0.000	0.000	0.000
359	A	373	VAL	0	-0.057	-0.010	38.927	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	374	ASN	0	-0.021	-0.022	39.929	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	375	VAL	0	0.007	0.001	34.072	0.002	0.002	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.043	0.015	33.141	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	377	GLY	0	-0.015	-0.013	30.893	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	ILE	0	-0.092	-0.044	26.409	0.001	0.001	0.000	0.000	0.000	0.000
365	A	379	NME	0	-0.030	0.000	28.982	0.002	0.002	0.000	0.000	0.000	0.000
366	A	389	ACE	0	0.028	0.009	23.075	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	390	SER	0	-0.027	-0.035	17.863	0.018	0.018	0.000	0.000	0.000	0.000
368	A	391	LEU	0	0.051	0.029	16.972	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	392	GLY	0	-0.033	-0.009	18.382	0.008	0.008	0.000	0.000	0.000	0.000
370	A	393	GLY	0	-0.001	-0.003	15.636	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	394	VAL	0	-0.027	-0.009	15.704	0.001	0.001	0.000	0.000	0.000	0.000
372	A	395	TYR	0	0.042	-0.024	11.043	0.029	0.029	0.000	0.000	0.000	0.000
373	A	396	LYS	1	0.892	0.956	14.402	-0.146	-0.146	0.000	0.000	0.000	0.000
374	A	397	LEU	0	-0.017	0.011	17.165	0.000	0.000	0.000	0.000	0.000	0.000
375	A	398	VAL	0	0.035	0.015	18.401	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	399	ALA	0	0.001	-0.010	20.585	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	400	VAL	0	-0.012	-0.008	20.297	0.000	0.000	0.000	0.000	0.000	0.000
378	A	401	GLY	0	0.020	0.023	22.534	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	402	GLY	0	0.000	-0.007	24.652	0.001	0.001	0.000	0.000	0.000	0.000
380	A	403	GLN	0	0.030	0.026	25.959	0.001	0.001	0.000	0.000	0.000	0.000
381	A	404	PRO	0	0.009	0.000	25.506	0.002	0.002	0.000	0.000	0.000	0.000
382	A	405	ARG	1	0.861	0.934	22.908	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	406	MET	0	0.051	0.017	24.809	0.005	0.005	0.000	0.000	0.000	0.000
384	A	407	LYS	1	0.827	0.926	20.282	-0.054	-0.054	0.000	0.000	0.000	0.000
385	A	408	LEU	0	0.079	0.024	26.449	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	409	NME	0	0.009	0.037	27.184	0.001	0.001	0.000	0.000	0.000	0.000
387	A	415	ACE	0	0.061	0.009	26.805	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	416	THR	0	-0.081	-0.052	22.488	0.016	0.016	0.000	0.000	0.000	0.000
389	A	417	LEU	0	0.075	0.053	24.167	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	418	PRO	0	0.047	0.039	24.221	0.006	0.006	0.000	0.000	0.000	0.000
391	A	419	GLY	0	-0.011	0.003	25.014	0.001	0.001	0.000	0.000	0.000	0.000
392	A	420	SER	0	-0.060	-0.016	22.559	0.005	0.005	0.000	0.000	0.000	0.000
393	A	421	LYS	1	0.860	0.910	23.171	-0.075	-0.075	0.000	0.000	0.000	0.000
394	A	422	ALA	0	-0.022	-0.006	24.020	0.003	0.003	0.000	0.000	0.000	0.000
395	A	423	ALA	0	0.015	-0.005	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	424	PHE	0	0.023	0.003	26.470	0.001	0.001	0.000	0.000	0.000	0.000
397	A	425	ARG	1	0.815	0.870	25.332	-0.087	-0.087	0.000	0.000	0.000	0.000
398	A	426	LEU	0	-0.025	0.000	30.404	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	427	LEU	0	-0.004	-0.017	32.763	0.002	0.002	0.000	0.000	0.000	0.000
400	A	428	GLY	0	-0.013	0.019	35.846	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	429	SER	0	0.012	-0.022	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	430	ASP	-1	-0.852	-0.913	40.504	0.040	0.040	0.000	0.000	0.000	0.000
403	A	431	GLY	0	-0.102	-0.072	37.231	0.002	0.002	0.000	0.000	0.000	0.000
404	A	432	SER	0	0.007	0.018	35.266	0.004	0.004	0.000	0.000	0.000	0.000
405	A	433	PRO	0	-0.008	-0.033	31.237	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	434	LEU	0	-0.003	0.011	34.085	0.000	0.000	0.000	0.000	0.000	0.000
407	A	435	MET	0	-0.149	-0.062	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	436	ASP	-1	-0.760	-0.778	26.779	0.085	0.085	0.000	0.000	0.000	0.000
409	A	437	MET	0	-0.006	-0.033	29.891	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	438	LEU	0	-0.059	-0.037	25.444	0.004	0.004	0.000	0.000	0.000	0.000
411	A	439	GLN	0	0.042	-0.001	28.239	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	440	LEU	0	0.003	0.015	27.989	0.004	0.004	0.000	0.000	0.000	0.000
413	A	441	ALA	0	0.025	0.003	25.602	0.000	0.000	0.000	0.000	0.000	0.000
414	A	442	GLU	-1	-0.968	-0.984	27.682	0.018	0.018	0.000	0.000	0.000	0.000
415	A	443	GLU	-1	-0.865	-0.866	31.139	0.034	0.034	0.000	0.000	0.000	0.000
416	A	444	PRO	0	0.003	-0.004	32.609	0.001	0.001	0.000	0.000	0.000	0.000
417	A	445	VAL	0	0.019	0.018	31.878	0.002	0.002	0.000	0.000	0.000	0.000
418	A	446	PRO	0	0.013	0.044	33.000	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	447	GLN	0	-0.086	-0.082	35.872	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	448	ALA	0	0.085	0.048	38.178	0.001	0.001	0.000	0.000	0.000	0.000
421	A	449	GLY	0	-0.105	-0.040	40.832	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	450	GLN	0	-0.039	-0.037	41.109	0.002	0.002	0.000	0.000	0.000	0.000
423	A	451	GLU	-1	-0.894	-0.944	37.137	0.035	0.035	0.000	0.000	0.000	0.000
424	A	452	LEU	0	0.017	0.014	40.469	0.000	0.000	0.000	0.000	0.000	0.000
425	A	453	ARG	1	0.983	0.989	34.581	-0.046	-0.046	0.000	0.000	0.000	0.000
426	A	454	VAL	0	0.004	0.030	37.002	0.000	0.000	0.000	0.000	0.000	0.000
427	A	455	TRP	0	0.002	-0.021	35.283	0.003	0.003	0.000	0.000	0.000	0.000
428	A	456	PRO	0	0.049	0.016	31.931	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	457	PRO	0	-0.093	-0.063	34.109	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	458	GLY	0	-0.008	0.000	37.074	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	459	ALA	0	0.041	0.005	37.462	0.001	0.001	0.000	0.000	0.000	0.000
432	A	460	GLN	0	0.007	0.048	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	461	GLU	-1	-0.946	-0.996	41.911	0.025	0.025	0.000	0.000	0.000	0.000
434	A	462	PRO	0	-0.018	-0.007	40.816	0.002	0.002	0.000	0.000	0.000	0.000
435	A	463	CYS	0	0.010	0.029	40.007	0.000	0.000	0.000	0.000	0.000	0.000
436	A	464	THR	0	0.014	-0.013	41.905	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	465	VAL	0	-0.018	-0.010	38.675	0.000	0.000	0.000	0.000	0.000	0.000
438	A	466	ARG	1	0.980	0.990	41.551	-0.027	-0.027	0.000	0.000	0.000	0.000
439	A	467	PRO	0	0.005	0.016	37.363	0.000	0.000	0.000	0.000	0.000	0.000
440	A	468	ALA	0	-0.027	0.001	39.417	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	469	GLN	0	-0.013	-0.015	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	470	VAL	0	0.020	-0.006	32.894	0.001	0.001	0.000	0.000	0.000	0.000
443	A	471	GLU	-1	-0.910	-0.939	29.457	0.066	0.066	0.000	0.000	0.000	0.000
444	A	472	PRO	0	0.007	0.011	27.348	0.003	0.003	0.000	0.000	0.000	0.000
445	A	473	LEU	0	-0.022	-0.013	23.901	0.003	0.003	0.000	0.000	0.000	0.000
446	A	474	LEU	0	-0.038	0.001	18.562	0.008	0.008	0.000	0.000	0.000	0.000
447	A	475	ARG	1	0.867	0.903	20.820	-0.086	-0.086	0.000	0.000	0.000	0.000
448	A	476	LEU	0	-0.033	-0.020	19.640	0.012	0.012	0.000	0.000	0.000	0.000
449	A	477	CYS	0	0.014	0.021	15.949	0.000	0.000	0.000	0.000	0.000	0.000
450	A	478	LEU	0	-0.056	-0.035	12.307	0.000	0.000	0.000	0.000	0.000	0.000
451	A	479	GLN	0	0.016	0.011	16.506	0.009	0.009	0.000	0.000	0.000	0.000
452	A	480	GLN	0	0.007	0.004	17.528	-0.019	-0.019	0.000	0.000	0.000	0.000
453	A	481	GLY	0	0.019	0.016	14.417	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	482	GLN	0	-0.014	0.004	15.065	0.000	0.000	0.000	0.000	0.000	0.000
455	A	483	LEU	0	0.013	0.000	14.098	0.013	0.013	0.000	0.000	0.000	0.000
456	A	484	CYS	0	-0.044	-0.036	17.744	-0.009	-0.009	0.000	0.000	0.000	0.000
457	A	485	GLU	-1	-0.828	-0.901	20.048	0.076	0.076	0.000	0.000	0.000	0.000
458	A	486	PRO	0	-0.041	0.006	19.686	0.006	0.006	0.000	0.000	0.000	0.000
459	A	487	LEU	0	0.007	0.002	14.970	0.008	0.008	0.000	0.000	0.000	0.000
460	A	488	PRO	0	0.108	0.068	19.352	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	489	SER	0	0.024	0.039	20.202	0.012	0.012	0.000	0.000	0.000	0.000
462	A	490	LEU	0	0.019	-0.008	18.875	0.002	0.002	0.000	0.000	0.000	0.000
463	A	491	ALA	0	0.005	0.001	22.229	0.001	0.001	0.000	0.000	0.000	0.000
464	A	492	GLU	-1	-0.864	-0.934	24.375	0.069	0.069	0.000	0.000	0.000	0.000
465	A	493	SER	0	0.007	-0.014	21.302	0.003	0.003	0.000	0.000	0.000	0.000
466	A	494	ARG	1	0.909	0.978	23.393	-0.078	-0.078	0.000	0.000	0.000	0.000
467	A	495	ALA	0	-0.002	0.000	25.227	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	496	LEU	0	0.046	0.028	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	497	ALA	0	0.062	0.045	24.403	0.000	0.000	0.000	0.000	0.000	0.000
470	A	498	GLN	0	-0.078	-0.034	26.375	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	499	LEU	0	0.002	0.008	29.729	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	500	SER	0	-0.031	-0.019	27.734	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	501	LEU	0	-0.027	-0.021	27.380	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	502	SER	0	-0.081	-0.051	30.854	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	503	ARG	1	0.908	0.966	33.377	-0.053	-0.053	0.000	0.000	0.000	0.000
476	A	504	LEU	0	0.051	0.048	30.127	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	505	SER	0	0.129	0.063	33.819	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	506	PRO	0	-0.005	-0.008	35.767	0.003	0.003	0.000	0.000	0.000	0.000
479	A	507	GLU	-1	-0.939	-0.987	37.310	0.050	0.050	0.000	0.000	0.000	0.000
480	A	508	HIS	0	-0.022	-0.008	31.888	0.002	0.002	0.000	0.000	0.000	0.000
481	A	509	ARG	1	0.882	0.948	31.972	-0.054	-0.054	0.000	0.000	0.000	0.000
482	A	510	ARG	1	0.833	0.923	33.144	-0.051	-0.051	0.000	0.000	0.000	0.000
483	A	511	LEU	0	0.024	0.028	31.681	0.004	0.004	0.000	0.000	0.000	0.000
484	A	512	ARG	1	0.990	0.991	32.597	-0.052	-0.052	0.000	0.000	0.000	0.000
485	A	513	SER	0	0.001	-0.002	34.449	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	514	PRO	0	0.030	0.032	31.942	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	515	ALA	0	0.001	-0.008	34.703	0.000	0.000	0.000	0.000	0.000	0.000
488	A	516	GLN	0	-0.017	-0.015	31.517	0.002	0.002	0.000	0.000	0.000	0.000
489	A	517	TYR	0	-0.001	-0.041	29.076	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	518	GLN	0	-0.025	-0.012	30.886	0.002	0.002	0.000	0.000	0.000	0.000
491	A	519	VAL	0	-0.003	0.004	27.325	0.001	0.001	0.000	0.000	0.000	0.000
492	A	520	VAL	0	-0.047	-0.026	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	521	LEU	0	0.009	0.010	29.926	0.003	0.003	0.000	0.000	0.000	0.000
494	A	522	SER	0	-0.008	-0.066	32.635	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	523	GLU	-1	-0.871	-0.958	34.657	0.026	0.026	0.000	0.000	0.000	0.000
496	A	524	ARG	1	0.952	0.976	34.561	-0.025	-0.025	0.000	0.000	0.000	0.000
497	A	525	LEU	0	-0.038	-0.014	28.775	0.000	0.000	0.000	0.000	0.000	0.000
498	A	526	GLN	0	0.020	-0.019	32.457	0.000	0.000	0.000	0.000	0.000	0.000
499	A	527	ALA	0	-0.038	-0.004	34.693	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	528	LEU	0	-0.063	-0.022	29.527	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	529	VAL	0	-0.036	-0.020	30.498	0.001	0.001	0.000	0.000	0.000	0.000
502	A	530	ASN	0	0.037	0.067	32.728	0.001	0.001	0.000	0.000	0.000	0.000
503	A	531	SER	0	-0.101	-0.054	35.457	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	532	LEU	0	-0.031	-0.027	33.730	0.000	0.000	0.000	0.000	0.000	0.000
505	A	533	CYM	-1	-0.874	-0.941	33.952	0.030	0.030	0.000	0.000	0.000	0.000
506	A	534	NME	0	-0.022	-0.007	31.463	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:15:ACE )