FMO DATABASE

FMODB ID: 66QGZ

Calculation Name: 4R8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R8A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I2N0

Base Structure: X-ray

Registration Date: 2023-06-20

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	538
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10619081.338748
FMO2-HF: Nuclear repulsion	10401705.94099
FMO2-HF: Total energy	-217375.397758
FMO2-MP2: Total energy	-218010.482307

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:16:LEU)

Summations of interaction energy for fragment #1(A:16:LEU)

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.
-1.448	2.556	0.424	-1.408	-3.018	-0.001

Interaction energy analysis for fragmet #1(A:16:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.005

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	18	GLU	-1	-0.771	-0.888	3.321	-1.626	0.727	0.017	-1.004	-1.366	0.001
4	A	19	PRO	0	-0.015	-0.011	4.372	-0.984	-0.842	-0.001	-0.024	-0.117	0.000
5	A	20	PHE	0	-0.009	-0.008	6.766	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	21	TYR	0	0.034	0.013	3.351	-0.121	0.352	0.009	-0.092	-0.389	0.000
7	A	22	TYR	0	-0.058	-0.051	5.433	0.414	0.414	0.000	0.000	0.000	0.000
8	A	23	LEU	0	-0.014	0.005	8.231	0.151	0.151	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.015	-0.015	7.318	0.147	0.147	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.017	0.007	6.655	0.208	0.208	0.000	0.000	0.000	0.000
11	A	26	PHE	0	-0.034	-0.012	10.175	0.044	0.044	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.764	0.827	12.653	0.177	0.177	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.013	0.013	12.556	0.025	0.025	0.000	0.000	0.000	0.000
14	A	29	VAL	0	-0.036	-0.016	14.403	0.014	0.014	0.000	0.000	0.000	0.000
15	A	30	LEU	0	-0.015	-0.011	16.556	0.011	0.011	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.002	0.005	17.701	0.005	0.005	0.000	0.000	0.000	0.000
17	A	32	TRP	0	0.037	0.024	18.163	0.007	0.007	0.000	0.000	0.000	0.000
18	A	33	ILE	0	-0.064	-0.037	20.347	0.000	0.000	0.000	0.000	0.000	0.000
19	A	34	GLY	0	-0.012	-0.004	22.456	0.000	0.000	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.879	-0.923	20.759	0.092	0.092	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.746	0.853	21.284	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.030	-0.021	23.333	0.000	0.000	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.025	0.020	27.498	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	39	ASP	-1	-0.911	-0.965	28.919	0.007	0.007	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.070	-0.026	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.009	0.020	26.209	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.806	-0.881	29.946	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.803	-0.910	31.018	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	44	GLN	0	-0.047	-0.036	30.544	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.722	-0.833	27.368	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.815	0.888	26.855	0.010	0.010	0.000	0.000	0.000	0.000
32	A	47	ALA	0	-0.020	-0.003	27.699	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	48	PHE	0	-0.003	-0.004	21.510	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	49	ILE	0	0.009	-0.011	21.781	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	50	ALA	0	-0.024	-0.004	23.006	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	51	ALA	0	0.024	-0.001	24.629	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	52	PHE	0	-0.020	-0.021	16.028	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	53	ALA	0	-0.023	-0.010	20.191	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.928	-0.956	21.268	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.070	-0.010	20.764	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	56	PRO	0	0.021	0.007	20.373	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.749	-0.836	13.367	-0.213	-0.213	0.000	0.000	0.000	0.000
43	A	58	ALA	0	0.029	0.003	15.708	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	59	SER	0	-0.001	-0.020	16.979	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	60	GLN	0	0.019	0.013	16.237	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.002	0.007	12.977	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	62	LEU	0	0.004	-0.005	14.211	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	63	LEU	0	0.050	0.013	16.775	0.001	0.001	0.000	0.000	0.000	0.000
49	A	64	VAL	0	-0.003	0.004	12.410	0.003	0.003	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.805	0.899	8.276	0.828	0.828	0.000	0.000	0.000	0.000
51	A	66	MET	0	-0.068	-0.024	14.606	0.009	0.009	0.000	0.000	0.000	0.000
52	A	67	VAL	0	0.026	-0.001	17.133	0.014	0.014	0.000	0.000	0.000	0.000
53	A	68	MET	0	-0.071	-0.012	10.765	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.810	0.896	15.184	0.295	0.295	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.950	0.972	17.671	0.157	0.157	0.000	0.000	0.000	0.000
56	A	71	GLY	0	-0.004	-0.001	20.692	0.020	0.020	0.000	0.000	0.000	0.000
57	A	72	THR	0	0.046	0.017	22.346	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.002	0.008	24.655	0.004	0.004	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.012	-0.013	19.363	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.726	0.832	24.050	0.140	0.140	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.714	-0.823	23.002	-0.169	-0.169	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.025	0.016	21.918	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	78	LYS	1	0.827	0.912	20.119	0.170	0.170	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.037	0.014	17.953	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	80	ALA	0	0.021	0.040	17.917	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	81	TYR	0	0.021	0.012	11.879	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	82	ALA	0	0.016	0.006	12.060	0.034	0.034	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.783	-0.863	9.202	-0.704	-0.704	0.000	0.000	0.000	0.000
69	A	84	ILE	0	-0.040	-0.016	12.423	0.051	0.051	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.017	0.006	15.766	0.046	0.046	0.000	0.000	0.000	0.000
71	A	86	ASP	-1	-0.872	-0.948	18.156	-0.171	-0.171	0.000	0.000	0.000	0.000
72	A	87	THR	0	0.011	-0.023	19.320	0.006	0.006	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.869	0.927	21.181	0.141	0.141	0.000	0.000	0.000	0.000
74	A	89	ALA	0	0.018	0.015	23.857	0.014	0.014	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.008	0.004	19.744	0.010	0.010	0.000	0.000	0.000	0.000
76	A	91	VAL	0	0.035	0.021	21.883	0.002	0.002	0.000	0.000	0.000	0.000
77	A	92	GLN	0	-0.036	-0.015	23.573	0.018	0.018	0.000	0.000	0.000	0.000
78	A	93	PRO	0	0.009	-0.005	23.844	0.010	0.010	0.000	0.000	0.000	0.000
79	A	94	LEU	0	-0.014	-0.002	20.528	0.007	0.007	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.038	-0.016	25.055	0.007	0.007	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.038	-0.015	28.466	0.008	0.008	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.013	-0.002	25.246	0.007	0.007	0.000	0.000	0.000	0.000
83	A	98	GLY	0	-0.009	0.008	29.039	0.004	0.004	0.000	0.000	0.000	0.000
84	A	99	TRP	0	-0.021	-0.019	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.011	-0.010	23.139	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	101	ASP	-1	-0.816	-0.885	26.379	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.023	0.002	28.915	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	103	GLN	0	-0.061	-0.016	30.893	0.010	0.010	0.000	0.000	0.000	0.000
89	A	104	PRO	0	0.051	0.035	30.379	0.006	0.006	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.015	-0.015	33.448	0.002	0.002	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.055	-0.035	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	107	GLU	-1	-0.779	-0.908	35.491	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.002	0.019	36.073	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	109	ALA	0	0.024	-0.006	35.561	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	110	GLN	0	0.010	0.020	31.315	0.000	0.000	0.000	0.000	0.000	0.000
96	A	111	LEU	0	0.026	0.021	31.417	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	112	PHE	0	-0.007	-0.019	32.638	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	113	GLY	0	-0.043	-0.011	29.649	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.016	0.000	27.177	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	115	LEU	0	0.009	0.025	28.628	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.845	0.896	28.711	0.106	0.106	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.890	0.922	31.414	0.073	0.073	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.817	-0.886	33.277	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.750	-0.843	31.213	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	120	LEU	0	0.010	0.009	33.868	0.004	0.004	0.000	0.000	0.000	0.000
106	A	121	SER	0	-0.060	-0.051	37.212	0.005	0.005	0.000	0.000	0.000	0.000
107	A	122	GLN	0	-0.005	-0.008	39.023	0.005	0.005	0.000	0.000	0.000	0.000
108	A	123	LEU	0	-0.062	-0.008	37.905	0.002	0.002	0.000	0.000	0.000	0.000
109	A	124	PHE	0	0.048	0.013	38.573	0.002	0.002	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.821	0.894	43.044	0.056	0.056	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.866	-0.906	44.919	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	127	HIS	0	-0.010	-0.006	45.858	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.021	0.006	42.111	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.025	0.007	46.630	0.002	0.002	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.930	0.945	46.307	0.037	0.037	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.004	0.022	46.333	0.000	0.000	0.000	0.000	0.000	0.000
117	A	132	ASN	0	0.045	0.029	39.531	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	133	LEU	0	0.022	0.016	41.445	0.000	0.000	0.000	0.000	0.000	0.000
119	A	134	ARG	1	0.964	0.990	35.235	0.057	0.057	0.000	0.000	0.000	0.000
120	A	135	LYS	1	0.870	0.929	30.459	0.103	0.103	0.000	0.000	0.000	0.000
121	A	136	ASP	-1	-0.790	-0.907	35.993	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	137	ALA	0	0.017	0.000	37.256	0.002	0.002	0.000	0.000	0.000	0.000
123	A	138	LEU	0	-0.034	-0.024	38.115	0.002	0.002	0.000	0.000	0.000	0.000
124	A	139	LEU	0	0.023	0.023	35.815	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.858	-0.916	39.383	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	141	ARG	1	0.773	0.863	42.353	0.048	0.048	0.000	0.000	0.000	0.000
127	A	142	LEU	0	0.026	0.011	40.998	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	GLN	0	0.043	0.018	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	PRO	0	-0.017	-0.010	42.739	0.001	0.001	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.047	-0.021	45.980	0.002	0.002	0.000	0.000	0.000	0.000
131	A	146	PHE	0	-0.060	-0.028	42.887	0.001	0.001	0.000	0.000	0.000	0.000
132	A	147	PRO	0	-0.008	0.004	42.743	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.794	-0.882	43.253	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.016	0.011	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.796	0.885	39.255	0.059	0.059	0.000	0.000	0.000	0.000
136	A	151	ARG	1	0.909	0.941	36.332	0.064	0.064	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.017	0.007	32.045	0.001	0.001	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.008	0.002	36.105	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	GLU	-1	-0.854	-0.922	38.622	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	155	TRP	0	-0.073	-0.026	36.984	0.003	0.003	0.000	0.000	0.000	0.000
141	A	156	GLN	0	-0.013	-0.033	36.651	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	157	ALA	0	0.015	0.011	38.068	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.958	-0.971	39.231	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	159	PHE	0	-0.020	-0.011	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	160	ALA	0	-0.014	-0.008	33.826	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.844	-0.900	26.098	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	162	PRO	0	-0.020	0.002	27.573	0.004	0.004	0.000	0.000	0.000	0.000
148	A	163	VAL	0	-0.016	-0.028	27.618	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	164	TYR	0	-0.036	-0.052	24.694	0.011	0.011	0.000	0.000	0.000	0.000
150	A	165	GLU	-1	-0.866	-0.927	26.388	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	166	LEU	0	-0.017	-0.001	21.054	0.004	0.004	0.000	0.000	0.000	0.000
152	A	167	ARG	1	0.769	0.850	24.956	0.092	0.092	0.000	0.000	0.000	0.000
153	A	168	CYS	0	0.025	0.020	22.916	0.005	0.005	0.000	0.000	0.000	0.000
154	A	169	MET	0	0.015	0.021	20.336	0.004	0.004	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.045	0.012	23.789	0.001	0.001	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.000	0.017	24.310	0.006	0.006	0.000	0.000	0.000	0.000
157	A	172	CYS	0	-0.013	-0.015	20.099	0.002	0.002	0.000	0.000	0.000	0.000
158	A	173	ASP	-1	-0.773	-0.880	21.231	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.774	0.873	23.178	0.042	0.042	0.000	0.000	0.000	0.000
160	A	175	LEU	0	0.010	-0.004	20.665	0.009	0.009	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.774	0.863	18.509	0.108	0.108	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.028	-0.007	20.578	0.011	0.011	0.000	0.000	0.000	0.000
163	A	178	MET	0	-0.042	-0.013	23.598	0.008	0.008	0.000	0.000	0.000	0.000
164	A	179	TYR	0	0.015	0.016	15.938	0.014	0.014	0.000	0.000	0.000	0.000
165	A	180	PHE	0	-0.008	0.004	14.903	0.017	0.017	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.038	0.025	21.122	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.115	-0.079	21.619	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	183	LEU	0	0.045	0.025	22.413	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	184	TRP	0	-0.034	-0.014	19.354	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	185	GLN	0	0.001	0.002	17.613	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	186	ASP	-1	-0.825	-0.891	14.542	-0.206	-0.206	0.000	0.000	0.000	0.000
172	A	187	TRP	0	0.070	0.008	12.011	0.006	0.006	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.064	-0.047	10.238	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	189	GLU	-1	-0.785	-0.870	10.064	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	190	PHE	0	-0.012	-0.003	8.900	0.047	0.047	0.000	0.000	0.000	0.000
176	A	191	VAL	0	0.028	0.016	4.618	0.038	0.100	-0.001	-0.003	-0.058	0.000
177	A	192	LEU	0	-0.007	-0.009	6.123	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	193	ALA	0	-0.002	0.009	8.894	0.070	0.070	0.000	0.000	0.000	0.000
179	A	194	ASP	-1	-0.895	-0.948	4.250	0.687	0.726	-0.001	-0.008	-0.029	0.000
180	A	195	LEU	0	-0.097	-0.054	2.610	-0.614	0.321	0.401	-0.277	-1.059	-0.002
181	A	196	GLY	0	-0.019	-0.005	6.013	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	197	ILE	0	-0.068	-0.026	7.424	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	198	TYR	0	-0.023	-0.007	10.984	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.878	0.933	12.282	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	200	TYR	0	-0.039	-0.047	13.960	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.735	-0.836	17.273	0.189	0.189	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.042	-0.016	18.664	0.001	0.001	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.039	-0.020	20.125	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.937	-0.957	22.813	0.141	0.141	0.000	0.000	0.000	0.000
190	A	205	PHE	0	-0.044	-0.021	20.464	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.014	-0.017	25.484	0.007	0.007	0.000	0.000	0.000	0.000
192	A	207	ALA	0	0.026	-0.002	25.358	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.837	-0.890	26.045	0.056	0.056	0.000	0.000	0.000	0.000
194	A	209	SER	0	-0.060	-0.033	26.268	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.871	0.925	26.175	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	211	GLY	0	0.059	0.024	26.517	0.001	0.001	0.000	0.000	0.000	0.000
197	A	212	PHE	0	-0.019	-0.013	26.948	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	213	ARG	1	0.982	0.974	29.881	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	214	LEU	0	0.001	0.002	32.727	0.001	0.001	0.000	0.000	0.000	0.000
200	A	215	ARG	1	0.816	0.869	30.281	0.023	0.023	0.000	0.000	0.000	0.000
201	A	216	ALA	0	0.036	0.016	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	217	ASP	-1	-0.856	-0.920	33.486	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	218	VAL	0	0.019	0.003	28.413	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	219	ASP	-1	-0.793	-0.886	31.169	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	220	ALA	0	-0.005	0.001	33.506	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	221	TYR	0	-0.051	-0.044	27.362	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	LEU	0	0.002	-0.004	27.607	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	223	HIS	0	-0.017	-0.002	31.319	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.009	-0.009	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	PHE	0	-0.033	-0.014	26.324	0.000	0.000	0.000	0.000	0.000	0.000
211	A	226	ASP	-1	-0.797	-0.887	31.716	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	227	CYS	0	-0.007	-0.006	33.559	0.000	0.000	0.000	0.000	0.000	0.000
213	A	228	ARG	1	0.737	0.816	32.457	0.037	0.037	0.000	0.000	0.000	0.000
214	A	229	GLN	0	-0.011	-0.010	29.273	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.793	0.876	33.304	0.040	0.040	0.000	0.000	0.000	0.000
216	A	231	PHE	0	-0.045	-0.015	36.703	0.001	0.001	0.000	0.000	0.000	0.000
217	A	232	ASP	-1	-0.823	-0.870	33.053	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	233	LEU	0	-0.059	-0.031	33.013	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	234	GLY	0	-0.049	-0.011	36.750	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	GLU	-1	-0.813	-0.902	39.897	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	236	PRO	0	-0.015	0.001	41.767	0.002	0.002	0.000	0.000	0.000	0.000
222	A	237	LEU	0	0.012	-0.027	42.768	0.001	0.001	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.989	-0.980	45.535	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.916	-0.960	45.411	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	240	LEU	0	-0.020	-0.001	39.301	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.056	-0.044	42.990	0.001	0.001	0.000	0.000	0.000	0.000
227	A	242	ALA	0	-0.020	0.003	45.336	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	GLY	0	0.030	0.031	42.412	0.000	0.000	0.000	0.000	0.000	0.000
229	A	244	LEU	0	-0.070	-0.035	40.056	0.000	0.000	0.000	0.000	0.000	0.000
230	A	245	PRO	0	0.026	0.018	41.424	0.001	0.001	0.000	0.000	0.000	0.000
231	A	246	GLY	0	0.012	0.024	44.387	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.922	-0.970	45.832	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	248	PRO	0	-0.032	-0.030	44.029	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	249	TYR	0	0.004	0.001	38.788	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	ALA	0	0.014	-0.002	41.278	0.001	0.001	0.000	0.000	0.000	0.000
236	A	251	ASN	0	-0.036	-0.022	33.842	0.003	0.003	0.000	0.000	0.000	0.000
237	A	252	PRO	0	0.050	0.006	36.742	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	253	TRP	0	-0.003	0.007	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	254	LEU	0	-0.022	-0.004	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.700	-0.807	35.857	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	256	GLY	0	0.010	0.005	37.138	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	257	ARG	1	0.892	0.954	29.605	0.018	0.018	0.000	0.000	0.000	0.000
243	A	258	ARG	1	0.806	0.867	35.861	0.006	0.006	0.000	0.000	0.000	0.000
244	A	259	VAL	0	0.007	0.013	39.096	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	260	LYS	1	0.904	0.951	33.809	0.015	0.015	0.000	0.000	0.000	0.000
246	A	261	LEU	0	-0.035	-0.008	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	262	LEU	0	0.077	0.039	38.642	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	263	PHE	0	-0.012	-0.011	39.974	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	GLN	0	-0.003	0.007	35.379	0.000	0.000	0.000	0.000	0.000	0.000
250	A	265	PHE	0	0.075	0.032	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	266	ALA	0	0.022	0.023	42.755	0.000	0.000	0.000	0.000	0.000	0.000
252	A	267	GLN	0	-0.018	-0.017	40.240	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	268	HIS	0	-0.022	-0.008	42.296	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	CYS	0	0.015	0.016	44.092	0.000	0.000	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.782	-0.847	47.367	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	271	LYS	1	0.871	0.945	41.032	0.024	0.024	0.000	0.000	0.000	0.000
257	A	272	GLN	0	-0.017	-0.004	45.808	0.000	0.000	0.000	0.000	0.000	0.000
258	A	273	ARG	1	0.916	0.961	48.936	0.015	0.015	0.000	0.000	0.000	0.000
259	A	274	ASP	-1	-0.768	-0.865	51.040	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	275	PHE	0	-0.024	-0.043	51.566	0.000	0.000	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.810	-0.879	53.323	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	277	LEU	0	0.050	0.015	49.207	0.001	0.001	0.000	0.000	0.000	0.000
263	A	278	ALA	0	0.008	0.006	48.803	0.000	0.000	0.000	0.000	0.000	0.000
264	A	279	GLN	0	0.001	-0.010	49.487	0.002	0.002	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.853	0.937	51.790	0.012	0.012	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.042	0.025	45.661	0.001	0.001	0.000	0.000	0.000	0.000
267	A	282	TYR	0	-0.053	-0.061	44.768	0.000	0.000	0.000	0.000	0.000	0.000
268	A	283	ARG	1	0.862	0.919	48.009	0.007	0.007	0.000	0.000	0.000	0.000
269	A	284	GLN	0	-0.031	0.004	47.658	0.000	0.000	0.000	0.000	0.000	0.000
270	A	285	SER	0	-0.009	-0.011	42.913	0.000	0.000	0.000	0.000	0.000	0.000
271	A	286	SER	0	0.021	0.004	43.491	0.000	0.000	0.000	0.000	0.000	0.000
272	A	287	HIS	0	-0.020	-0.016	38.509	0.001	0.001	0.000	0.000	0.000	0.000
273	A	288	PRO	0	0.057	0.024	39.924	0.000	0.000	0.000	0.000	0.000	0.000
274	A	289	GLY	0	-0.008	-0.003	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	ALA	0	-0.029	-0.013	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.808	0.885	46.384	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	292	LEU	0	0.007	0.002	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	293	ARG	1	0.806	0.880	45.890	0.009	0.009	0.000	0.000	0.000	0.000
279	A	294	ALA	0	0.047	0.039	49.251	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	295	ILE	0	-0.019	0.003	51.729	0.000	0.000	0.000	0.000	0.000	0.000
281	A	296	ARG	1	0.913	0.957	50.099	0.004	0.004	0.000	0.000	0.000	0.000
282	A	297	SER	0	-0.006	-0.007	50.946	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	298	LEU	0	-0.005	-0.008	53.353	0.000	0.000	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.837	-0.888	56.213	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	300	ARG	1	0.784	0.875	49.913	0.012	0.012	0.000	0.000	0.000	0.000
286	A	301	GLY	0	0.014	0.017	56.505	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.850	-0.936	58.328	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.821	0.882	58.755	0.009	0.009	0.000	0.000	0.000	0.000
289	A	304	PHE	0	-0.004	-0.023	60.729	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	ALA	0	0.022	0.014	62.660	0.001	0.001	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.809	-0.879	59.960	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	307	ALA	0	0.010	0.013	58.186	0.000	0.000	0.000	0.000	0.000	0.000
293	A	308	HIS	0	0.009	-0.004	58.878	0.000	0.000	0.000	0.000	0.000	0.000
294	A	309	ALA	0	-0.003	0.000	61.320	0.001	0.001	0.000	0.000	0.000	0.000
295	A	310	LEU	0	0.018	0.016	53.971	0.001	0.001	0.000	0.000	0.000	0.000
296	A	311	ALA	0	0.038	0.011	56.812	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	ARG	1	0.914	0.959	57.863	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	313	GLU	-1	-0.867	-0.916	55.173	0.000	0.000	0.000	0.000	0.000	0.000
299	A	314	ALA	0	0.030	0.005	53.853	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	SER	0	-0.060	-0.060	55.179	0.001	0.001	0.000	0.000	0.000	0.000
301	A	316	CYS	0	-0.109	-0.042	57.392	0.001	0.001	0.000	0.000	0.000	0.000
302	A	317	ALA	0	0.013	0.014	54.709	0.001	0.001	0.000	0.000	0.000	0.000
303	A	318	PRO	0	-0.022	0.015	51.636	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	319	GLU	-1	-0.808	-0.882	46.004	0.003	0.003	0.000	0.000	0.000	0.000
305	A	320	SER	0	0.046	-0.003	45.708	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	ASP	-1	-0.823	-0.919	47.680	0.009	0.009	0.000	0.000	0.000	0.000
307	A	322	ALA	0	0.000	0.001	45.029	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	323	GLU	-1	-0.799	-0.902	47.142	0.000	0.000	0.000	0.000	0.000	0.000
309	A	324	ARG	1	0.922	0.961	49.619	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	325	GLN	0	0.009	0.009	47.386	0.000	0.000	0.000	0.000	0.000	0.000
311	A	326	GLY	0	-0.001	0.002	50.656	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	327	LEU	0	0.008	-0.016	51.463	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	328	ALA	0	-0.028	-0.007	54.787	0.000	0.000	0.000	0.000	0.000	0.000
314	A	329	ARG	1	0.736	0.827	49.892	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	LEU	0	-0.006	0.005	53.231	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	331	LEU	0	0.028	0.020	57.206	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	PRO	0	0.026	0.010	59.736	0.000	0.000	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.794	0.870	54.982	0.005	0.005	0.000	0.000	0.000	0.000
319	A	334	LEU	0	0.046	0.011	58.152	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	GLN	0	-0.001	-0.016	62.290	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	GLY	0	0.003	0.006	65.179	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	LYS	1	0.801	0.916	63.612	0.006	0.006	0.000	0.000	0.000	0.000
323	A	338	LEU	0	-0.050	-0.005	65.501	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	GLY	0	0.031	0.010	68.106	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	LEU	0	-0.042	-0.019	68.029	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	PRO	0	0.009	0.014	69.278	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.906	0.936	64.697	0.002	0.002	0.000	0.000	0.000	0.000
328	A	343	GLN	0	0.016	0.015	65.310	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	ALA	0	0.027	0.010	65.751	0.000	0.000	0.000	0.000	0.000	0.000
330	A	345	ARG	1	0.894	0.957	58.639	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	346	ALA	0	-0.005	-0.008	61.990	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	ALA	0	-0.028	-0.011	58.707	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	ALA	0	0.026	0.014	55.971	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	PRO	0	-0.022	-0.026	57.476	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	350	GLU	-1	-0.841	-0.910	54.374	0.007	0.007	0.000	0.000	0.000	0.000
336	A	351	ILE	0	-0.083	-0.029	50.341	0.001	0.001	0.000	0.000	0.000	0.000
337	A	352	ASP	-1	-0.900	-0.934	52.425	0.011	0.011	0.000	0.000	0.000	0.000
338	A	353	ARG	1	0.774	0.847	51.962	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	354	LEU	0	0.007	0.006	49.390	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	ASP	-1	-0.780	-0.855	51.602	0.003	0.003	0.000	0.000	0.000	0.000
341	A	356	LEU	0	0.030	0.012	47.768	0.000	0.000	0.000	0.000	0.000	0.000
342	A	357	CYS	0	-0.032	-0.013	51.753	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.062	-0.041	49.950	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	359	ALA	0	-0.004	0.000	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	360	PHE	0	-0.006	-0.004	47.352	0.000	0.000	0.000	0.000	0.000	0.000
346	A	361	PRO	0	-0.013	0.010	42.958	0.001	0.001	0.000	0.000	0.000	0.000
347	A	362	SER	0	-0.025	-0.036	42.772	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	363	GLU	-1	-0.874	-0.914	39.057	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	364	PRO	0	-0.081	-0.062	37.414	0.001	0.001	0.000	0.000	0.000	0.000
350	A	365	CYS	0	-0.014	0.009	37.158	0.000	0.000	0.000	0.000	0.000	0.000
351	A	366	SER	0	-0.076	-0.059	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	367	VAL	0	0.021	0.000	38.767	0.001	0.001	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.735	-0.854	37.216	0.001	0.001	0.000	0.000	0.000	0.000
354	A	369	TRP	0	0.025	0.007	31.688	0.003	0.003	0.000	0.000	0.000	0.000
355	A	370	ALA	0	0.013	0.017	37.992	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	VAL	0	-0.022	-0.022	41.417	0.001	0.001	0.000	0.000	0.000	0.000
357	A	372	ARG	1	0.816	0.887	36.244	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	373	GLU	-1	-0.857	-0.901	39.380	0.014	0.014	0.000	0.000	0.000	0.000
359	A	374	HIS	0	-0.054	-0.029	41.518	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.082	-0.046	43.951	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	GLU	-1	-0.960	-0.965	42.305	0.017	0.017	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.865	-0.945	44.020	0.016	0.016	0.000	0.000	0.000	0.000
363	A	378	PRO	0	0.007	0.000	45.608	0.001	0.001	0.000	0.000	0.000	0.000
364	A	379	GLY	0	-0.054	-0.011	46.258	0.002	0.002	0.000	0.000	0.000	0.000
365	A	380	CYS	0	-0.111	-0.061	44.885	0.001	0.001	0.000	0.000	0.000	0.000
366	A	381	ALA	0	0.047	0.040	39.207	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	VAL	0	0.002	-0.014	39.824	0.000	0.000	0.000	0.000	0.000	0.000
368	A	383	HIS	0	-0.014	-0.013	35.116	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	384	TYR	0	-0.046	-0.047	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	385	VAL	0	-0.027	-0.029	32.533	0.001	0.001	0.000	0.000	0.000	0.000
371	A	386	GLU	-1	-0.806	-0.882	33.505	0.009	0.009	0.000	0.000	0.000	0.000
372	A	387	ASN	0	0.007	0.010	33.754	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	GLY	0	0.054	0.030	31.457	0.003	0.003	0.000	0.000	0.000	0.000
374	A	389	LEU	0	0.034	0.034	31.908	0.005	0.005	0.000	0.000	0.000	0.000
375	A	390	ILE	0	0.023	0.004	33.872	0.004	0.004	0.000	0.000	0.000	0.000
376	A	391	ASN	0	-0.052	-0.034	31.707	0.003	0.003	0.000	0.000	0.000	0.000
377	A	392	SER	0	0.052	0.018	29.922	0.005	0.005	0.000	0.000	0.000	0.000
378	A	393	LEU	0	-0.018	-0.011	31.280	0.005	0.005	0.000	0.000	0.000	0.000
379	A	394	PHE	0	0.009	0.009	33.460	0.003	0.003	0.000	0.000	0.000	0.000
380	A	395	GLY	0	-0.010	-0.021	30.162	0.002	0.002	0.000	0.000	0.000	0.000
381	A	396	LEU	0	-0.023	-0.016	27.968	0.006	0.006	0.000	0.000	0.000	0.000
382	A	397	LEU	0	-0.033	-0.012	30.854	0.004	0.004	0.000	0.000	0.000	0.000
383	A	398	CYS	0	-0.021	-0.014	33.234	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	TRP	0	0.003	0.003	23.045	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.783	-0.879	29.112	0.087	0.087	0.000	0.000	0.000	0.000
386	A	401	ALA	0	-0.014	-0.006	30.403	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	402	ILE	0	-0.058	-0.029	28.117	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	403	PHE	0	-0.042	-0.038	23.109	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	404	ALA	0	0.024	0.033	27.375	0.007	0.007	0.000	0.000	0.000	0.000
390	A	405	ALA	0	0.022	0.016	27.996	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.055	-0.034	29.008	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	407	PRO	0	0.038	0.017	30.113	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	GLY	0	-0.023	-0.017	29.292	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	409	ALA	0	-0.051	-0.010	28.699	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	410	PHE	0	0.037	0.006	23.126	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	411	PHE	0	0.015	0.020	23.357	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	412	HIS	1	0.869	0.962	18.305	-0.056	-0.056	0.000	0.000	0.000	0.000
398	A	413	PRO	0	0.067	0.035	14.986	0.003	0.003	0.000	0.000	0.000	0.000
399	A	414	PHE	0	-0.028	-0.005	11.536	-0.033	-0.033	0.000	0.000	0.000	0.000
400	A	415	HIS	0	0.004	-0.006	16.650	-0.030	-0.030	0.000	0.000	0.000	0.000
401	A	416	SER	0	0.037	0.004	20.262	0.015	0.015	0.000	0.000	0.000	0.000
402	A	417	ALA	0	0.023	0.008	21.595	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	PRO	0	-0.005	0.036	24.753	0.001	0.001	0.000	0.000	0.000	0.000
404	A	419	ALA	0	-0.004	-0.018	26.592	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.795	-0.877	28.083	0.036	0.036	0.000	0.000	0.000	0.000
406	A	421	LEU	0	0.007	0.011	28.806	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	422	HIS	0	-0.062	-0.039	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	423	SER	0	-0.046	-0.034	34.458	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	424	ALA	0	0.013	0.000	36.567	0.002	0.002	0.000	0.000	0.000	0.000
410	A	425	ASP	-1	-0.764	-0.835	38.534	0.026	0.026	0.000	0.000	0.000	0.000
411	A	426	PHE	0	-0.004	0.000	31.592	0.003	0.003	0.000	0.000	0.000	0.000
412	A	427	ARG	1	0.868	0.888	36.406	-0.028	-0.028	0.000	0.000	0.000	0.000
413	A	428	GLN	0	-0.002	-0.004	38.614	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	ARG	1	0.773	0.845	34.298	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	430	ARG	1	0.819	0.900	30.454	-0.047	-0.047	0.000	0.000	0.000	0.000
416	A	431	ALA	0	0.014	0.027	37.030	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	ALA	0	0.006	-0.005	40.235	0.000	0.000	0.000	0.000	0.000	0.000
418	A	433	LEU	0	0.016	0.014	33.712	0.001	0.001	0.000	0.000	0.000	0.000
419	A	434	PHE	0	0.058	0.017	34.084	0.002	0.002	0.000	0.000	0.000	0.000
420	A	435	GLU	-1	-0.786	-0.882	38.207	0.036	0.036	0.000	0.000	0.000	0.000
421	A	436	ALA	0	-0.029	0.001	38.758	0.000	0.000	0.000	0.000	0.000	0.000
422	A	437	CYS	0	-0.078	-0.036	35.482	0.002	0.002	0.000	0.000	0.000	0.000
423	A	438	LEU	0	-0.010	-0.019	37.919	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	GLY	0	0.016	0.012	40.754	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	440	ARG	1	0.885	0.941	37.148	-0.065	-0.065	0.000	0.000	0.000	0.000
426	A	441	LEU	0	-0.074	-0.031	40.765	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	GLU	-1	-0.867	-0.920	42.674	0.033	0.033	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.828	-0.880	43.458	0.048	0.048	0.000	0.000	0.000	0.000
429	A	444	GLY	0	-0.015	-0.007	44.114	0.000	0.000	0.000	0.000	0.000	0.000
430	A	445	SER	0	-0.093	-0.087	40.317	0.003	0.003	0.000	0.000	0.000	0.000
431	A	446	TYR	0	0.062	0.019	38.303	0.004	0.004	0.000	0.000	0.000	0.000
432	A	447	ARG	1	0.860	0.930	37.240	-0.039	-0.039	0.000	0.000	0.000	0.000
433	A	448	ASP	-1	-0.788	-0.901	35.997	0.064	0.064	0.000	0.000	0.000	0.000
434	A	449	ALA	0	-0.012	0.009	34.382	0.006	0.006	0.000	0.000	0.000	0.000
435	A	450	ILE	0	-0.020	0.002	32.705	0.006	0.006	0.000	0.000	0.000	0.000
436	A	451	ARG	1	0.793	0.872	31.312	-0.055	-0.055	0.000	0.000	0.000	0.000
437	A	452	CYS	0	-0.064	-0.029	30.182	0.006	0.006	0.000	0.000	0.000	0.000
438	A	453	ARG	1	0.819	0.877	28.341	-0.088	-0.088	0.000	0.000	0.000	0.000
439	A	454	TYR	0	-0.058	-0.058	26.871	0.010	0.010	0.000	0.000	0.000	0.000
440	A	455	ARG	1	0.805	0.873	24.976	-0.092	-0.092	0.000	0.000	0.000	0.000
441	A	456	ASP	-1	-0.880	-0.947	23.699	0.137	0.137	0.000	0.000	0.000	0.000
442	A	457	LYS	1	0.818	0.880	22.483	-0.142	-0.142	0.000	0.000	0.000	0.000
443	A	458	PHE	0	0.033	0.033	20.054	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	459	GLY	0	0.015	0.010	19.008	0.024	0.024	0.000	0.000	0.000	0.000
445	A	460	LEU	0	-0.040	0.000	17.744	0.017	0.017	0.000	0.000	0.000	0.000
446	A	461	GLN	0	0.009	-0.010	17.144	-0.009	-0.009	0.000	0.000	0.000	0.000
447	A	462	SER	0	0.021	0.017	20.120	0.003	0.003	0.000	0.000	0.000	0.000
448	A	463	PRO	0	-0.037	-0.020	23.857	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	464	PHE	0	-0.057	-0.037	26.809	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	465	VAL	0	-0.007	-0.001	25.895	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	466	TYR	0	0.022	0.032	25.350	0.003	0.003	0.000	0.000	0.000	0.000
452	A	467	TRP	0	-0.004	-0.004	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	468	GLU	-1	-0.908	-0.958	22.023	0.049	0.049	0.000	0.000	0.000	0.000
454	A	469	LEU	0	-0.019	0.004	23.696	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	470	LEU	0	-0.015	-0.002	27.326	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	471	GLY	0	0.058	0.038	27.866	0.008	0.008	0.000	0.000	0.000	0.000
457	A	472	GLU	-1	-0.807	-0.891	28.775	0.082	0.082	0.000	0.000	0.000	0.000
458	A	473	GLU	-1	-0.893	-0.956	30.450	0.036	0.036	0.000	0.000	0.000	0.000
459	A	474	LEU	0	0.030	0.021	31.504	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	475	LEU	0	-0.010	-0.007	30.443	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	476	GLU	-1	-0.828	-0.910	33.616	0.058	0.058	0.000	0.000	0.000	0.000
462	A	477	GLN	0	0.011	0.013	36.236	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	478	ALA	0	0.005	0.005	36.468	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	479	LEU	0	-0.007	-0.001	35.054	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	480	ASP	-1	-0.864	-0.911	38.955	0.040	0.040	0.000	0.000	0.000	0.000
466	A	481	CYS	0	-0.079	-0.036	41.905	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	482	LEU	0	-0.002	0.006	39.249	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	483	PRO	0	-0.042	-0.024	43.245	0.002	0.002	0.000	0.000	0.000	0.000
469	A	484	ALA	0	0.069	0.040	43.892	0.000	0.000	0.000	0.000	0.000	0.000
470	A	485	ALA	0	0.048	0.019	44.726	0.000	0.000	0.000	0.000	0.000	0.000
471	A	486	HIS	0	-0.010	-0.005	45.616	0.000	0.000	0.000	0.000	0.000	0.000
472	A	487	LEU	0	0.022	0.012	39.424	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	488	ARG	1	0.807	0.882	41.735	-0.035	-0.035	0.000	0.000	0.000	0.000
474	A	489	ALA	0	-0.013	-0.003	43.403	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	490	TRP	0	-0.014	-0.033	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	491	PHE	0	0.019	-0.007	37.484	0.000	0.000	0.000	0.000	0.000	0.000
477	A	492	GLU	-1	-0.748	-0.844	39.936	0.031	0.031	0.000	0.000	0.000	0.000
478	A	493	ARG	1	0.843	0.941	42.133	-0.017	-0.017	0.000	0.000	0.000	0.000
479	A	494	LEU	0	-0.029	-0.023	35.251	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	495	LEU	0	-0.042	-0.029	36.898	0.000	0.000	0.000	0.000	0.000	0.000
481	A	496	GLU	-1	-0.992	-0.974	39.465	0.020	0.020	0.000	0.000	0.000	0.000
482	A	497	ASP	-1	-0.902	-0.956	39.919	0.011	0.011	0.000	0.000	0.000	0.000
483	A	498	ILE	0	0.013	0.023	33.351	0.000	0.000	0.000	0.000	0.000	0.000
484	A	499	PRO	0	-0.035	-0.032	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	500	GLY	0	-0.020	-0.006	36.188	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	501	ASN	0	-0.041	-0.024	38.939	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	502	ARG	1	0.950	0.977	29.957	-0.022	-0.022	0.000	0.000	0.000	0.000
488	A	503	ALA	0	-0.005	0.001	35.240	0.001	0.001	0.000	0.000	0.000	0.000
489	A	504	GLY	0	-0.048	-0.035	37.152	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	505	LEU	0	-0.005	0.002	37.525	0.000	0.000	0.000	0.000	0.000	0.000
491	A	506	PRO	0	-0.015	-0.009	39.628	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	507	ASP	-1	-0.803	-0.903	38.055	0.009	0.009	0.000	0.000	0.000	0.000
493	A	508	LEU	0	-0.012	0.000	37.661	0.002	0.002	0.000	0.000	0.000	0.000
494	A	509	ILE	0	-0.031	-0.019	38.137	0.000	0.000	0.000	0.000	0.000	0.000
495	A	510	GLN	0	0.044	0.030	39.891	0.001	0.001	0.000	0.000	0.000	0.000
496	A	511	PHE	0	0.015	-0.009	37.659	0.000	0.000	0.000	0.000	0.000	0.000
497	A	512	TRP	0	0.025	0.013	42.922	0.000	0.000	0.000	0.000	0.000	0.000
498	A	513	PRO	0	0.044	0.006	42.326	0.000	0.000	0.000	0.000	0.000	0.000
499	A	514	ALA	0	-0.009	0.001	44.842	0.001	0.001	0.000	0.000	0.000	0.000
500	A	515	GLN	0	-0.017	-0.004	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	516	ARG	1	0.849	0.918	45.372	-0.035	-0.035	0.000	0.000	0.000	0.000
502	A	517	ARG	1	0.898	0.968	47.189	-0.024	-0.024	0.000	0.000	0.000	0.000
503	A	518	TYR	0	0.006	-0.008	43.521	0.000	0.000	0.000	0.000	0.000	0.000
504	A	519	ARG	1	0.859	0.927	44.918	-0.020	-0.020	0.000	0.000	0.000	0.000
505	A	520	MET	0	-0.046	-0.008	42.221	0.001	0.001	0.000	0.000	0.000	0.000
506	A	521	VAL	0	0.004	-0.008	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	522	GLU	-1	-0.758	-0.860	41.725	0.007	0.007	0.000	0.000	0.000	0.000
508	A	523	VAL	0	-0.024	-0.018	41.699	0.000	0.000	0.000	0.000	0.000	0.000
509	A	524	LYS	1	0.785	0.902	42.267	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	525	GLY	0	0.083	0.049	44.869	0.000	0.000	0.000	0.000	0.000	0.000
511	A	526	PRO	0	-0.005	-0.011	46.326	0.000	0.000	0.000	0.000	0.000	0.000
512	A	527	GLY	0	-0.054	-0.036	46.310	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	528	ASP	-1	-0.839	-0.894	42.939	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	529	ARG	1	0.879	0.929	45.772	0.005	0.005	0.000	0.000	0.000	0.000
515	A	530	LEU	0	0.053	0.036	45.536	0.000	0.000	0.000	0.000	0.000	0.000
516	A	531	GLN	0	-0.012	-0.006	39.795	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	532	ASP	-1	-0.812	-0.886	45.027	0.002	0.002	0.000	0.000	0.000	0.000
518	A	533	ASN	0	0.004	0.000	39.822	0.000	0.000	0.000	0.000	0.000	0.000
519	A	534	GLN	0	0.064	0.037	40.870	0.000	0.000	0.000	0.000	0.000	0.000
520	A	535	LEU	0	0.019	0.012	44.391	0.001	0.001	0.000	0.000	0.000	0.000
521	A	536	ARG	1	0.830	0.914	42.514	-0.008	-0.008	0.000	0.000	0.000	0.000
522	A	537	TRP	0	0.017	0.004	39.384	0.001	0.001	0.000	0.000	0.000	0.000
523	A	538	LEU	0	0.029	0.015	45.887	0.001	0.001	0.000	0.000	0.000	0.000
524	A	539	GLN	0	-0.002	-0.011	48.251	0.000	0.000	0.000	0.000	0.000	0.000
525	A	540	PHE	0	0.031	0.016	45.817	0.000	0.000	0.000	0.000	0.000	0.000
526	A	541	CYS	0	0.028	0.013	45.716	0.001	0.001	0.000	0.000	0.000	0.000
527	A	542	ARG	1	0.887	0.947	48.936	-0.011	-0.011	0.000	0.000	0.000	0.000
528	A	543	GLU	-1	-0.904	-0.954	52.169	0.013	0.013	0.000	0.000	0.000	0.000
529	A	544	ARG	1	0.769	0.877	49.166	-0.017	-0.017	0.000	0.000	0.000	0.000
530	A	545	GLU	-1	-0.923	-0.958	51.473	0.018	0.018	0.000	0.000	0.000	0.000
531	A	546	MET	0	-0.041	0.008	45.961	0.001	0.001	0.000	0.000	0.000	0.000
532	A	547	PRO	0	-0.041	-0.021	48.221	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	548	VAL	0	-0.010	-0.006	45.774	0.001	0.001	0.000	0.000	0.000	0.000
534	A	549	ALA	0	0.003	0.005	47.406	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	550	VAL	0	-0.042	-0.022	47.244	0.000	0.000	0.000	0.000	0.000	0.000
536	A	551	CYS	0	-0.026	0.003	46.336	0.000	0.000	0.000	0.000	0.000	0.000
537	A	552	TYR	0	0.002	-0.007	47.397	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	553	VAL	0	0.032	0.000	46.246	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LEU)