FMO DATABASE

FMODB ID: 4J77N

Calculation Name: 4YUB-A-Xray372

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: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	500
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8458447.522256
FMO2-HF: Nuclear repulsion	8271031.454287
FMO2-HF: Total energy	-187416.06797
FMO2-MP2: Total energy	-187965.443519

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.
-5.575	1.495	1.38	-2.9	-5.551	0.005

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 : 0.043 / q_NPA : 0.004

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	THR	0	-0.028	-0.029	3.036	-1.202	1.535	0.079	-1.223	-1.593	0.002
4	A	19	ASP	-1	-0.832	-0.894	5.103	-0.925	-0.820	-0.001	-0.004	-0.100	0.000
5	A	20	LEU	0	0.039	0.019	8.821	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	21	TYR	0	0.047	-0.004	11.515	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	22	GLN	0	0.068	0.028	5.564	0.179	0.179	0.000	0.000	0.000	0.000
8	A	23	ALA	0	0.031	0.017	9.394	0.084	0.084	0.000	0.000	0.000	0.000
9	A	24	THR	0	-0.012	0.004	10.710	0.174	0.174	0.000	0.000	0.000	0.000
10	A	25	MET	0	-0.048	-0.023	12.334	0.056	0.056	0.000	0.000	0.000	0.000
11	A	26	ALA	0	0.002	-0.003	10.772	0.077	0.077	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.004	0.013	12.886	0.107	0.107	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.022	0.002	15.431	0.060	0.060	0.000	0.000	0.000	0.000
14	A	29	TYR	0	-0.020	-0.020	13.818	0.067	0.067	0.000	0.000	0.000	0.000
15	A	30	TRP	0	-0.011	-0.010	15.779	0.046	0.046	0.000	0.000	0.000	0.000
16	A	31	ARG	1	0.953	0.987	17.704	0.149	0.149	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.054	-0.033	20.487	0.021	0.021	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.010	0.007	21.511	0.010	0.010	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.960	0.980	19.274	0.194	0.194	0.000	0.000	0.000	0.000
20	A	35	ALA	0	-0.021	-0.012	15.525	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.934	0.949	15.505	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.822	-0.892	17.874	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.003	0.014	17.805	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	39	ALA	0	-0.016	-0.019	15.919	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.850	-0.930	17.153	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	41	PHE	0	-0.012	-0.025	14.261	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.857	-0.945	16.330	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.004	0.013	12.389	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	44	PHE	0	0.026	0.019	16.127	0.043	0.043	0.000	0.000	0.000	0.000
30	A	45	PHE	0	0.021	-0.001	18.753	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.965	0.978	20.856	0.226	0.226	0.000	0.000	0.000	0.000
32	A	47	ARG	1	0.945	0.974	23.053	0.170	0.170	0.000	0.000	0.000	0.000
33	A	48	CYS	0	0.053	0.026	24.474	0.000	0.000	0.000	0.000	0.000	0.000
34	A	49	PRO	0	0.010	0.031	23.028	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	50	PHE	0	-0.003	-0.028	22.559	0.009	0.009	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.017	0.005	27.372	0.007	0.007	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.009	0.018	28.808	0.007	0.007	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.008	-0.024	29.356	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	54	PHE	0	-0.052	-0.015	26.781	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	55	ALA	0	-0.006	-0.006	21.998	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	56	LEU	0	-0.012	-0.018	22.411	0.010	0.010	0.000	0.000	0.000	0.000
42	A	57	ALA	0	-0.001	0.014	20.067	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	58	ALA	0	0.010	0.001	17.803	0.025	0.025	0.000	0.000	0.000	0.000
44	A	59	GLY	0	0.047	0.027	13.973	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	60	LEU	0	0.001	0.008	13.041	0.022	0.022	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.783	0.843	13.917	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.834	-0.926	9.753	0.233	0.233	0.000	0.000	0.000	0.000
48	A	63	CYS	0	-0.009	-0.011	8.701	0.145	0.145	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.029	0.019	9.247	0.260	0.260	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.918	0.975	9.050	-0.352	-0.352	0.000	0.000	0.000	0.000
51	A	66	PHE	0	-0.004	-0.001	2.646	-2.740	-1.184	1.085	-0.852	-1.789	0.003
52	A	67	LEU	0	-0.015	-0.007	6.896	0.734	0.734	0.000	0.000	0.000	0.000
53	A	68	ARG	1	0.947	0.982	8.553	-1.266	-1.266	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.063	-0.023	5.241	0.119	0.119	0.000	0.000	0.000	0.000
55	A	70	PHE	0	0.041	0.009	3.573	-0.275	0.839	0.036	-0.375	-0.775	0.000
56	A	71	ARG	1	0.869	0.954	3.698	-2.232	-1.520	0.011	-0.189	-0.535	-0.001
57	A	72	LEU	0	0.043	-0.019	5.831	-0.277	-0.277	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.859	0.978	4.342	-1.004	-0.847	-0.001	-0.012	-0.144	0.000
59	A	74	ASP	-1	-0.800	-0.921	8.444	0.366	0.366	0.000	0.000	0.000	0.000
60	A	75	ALA	0	-0.026	-0.023	10.913	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.867	-0.938	6.387	0.492	0.492	0.000	0.000	0.000	0.000
62	A	77	VAL	0	-0.041	-0.034	8.373	-0.166	-0.166	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.013	-0.007	10.179	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.009	0.043	10.223	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	80	LEU	0	0.010	0.010	8.209	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	81	ALA	0	0.052	0.007	12.287	0.056	0.056	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.087	-0.068	15.422	0.043	0.043	0.000	0.000	0.000	0.000
68	A	83	VAL	0	-0.036	-0.011	14.022	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	84	LEU	0	-0.008	-0.007	15.435	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.051	-0.016	18.141	0.019	0.019	0.000	0.000	0.000	0.000
71	A	86	PRO	0	0.011	0.021	19.880	0.001	0.001	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.962	-0.992	21.789	-0.111	-0.111	0.000	0.000	0.000	0.000
73	A	88	THR	0	-0.007	-0.015	17.438	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	ASP	-1	-0.871	-0.975	19.070	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	90	PRO	0	-0.014	0.037	19.812	0.007	0.007	0.000	0.000	0.000	0.000
76	A	91	ALA	0	0.052	0.045	18.956	0.016	0.016	0.000	0.000	0.000	0.000
77	A	92	PHE	0	-0.041	-0.049	16.312	0.031	0.031	0.000	0.000	0.000	0.000
78	A	93	PHE	0	-0.006	-0.006	12.785	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	94	GLU	-1	-0.947	-0.980	12.776	0.162	0.162	0.000	0.000	0.000	0.000
80	A	95	HIS	0	0.054	0.009	12.638	0.077	0.077	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.024	-0.008	8.773	0.045	0.045	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.884	0.950	8.847	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	98	ALA	0	-0.022	-0.004	10.877	0.076	0.076	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.039	0.014	7.110	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.816	-0.928	9.943	0.955	0.955	0.000	0.000	0.000	0.000
86	A	101	CYS	0	-0.169	-0.075	7.414	0.130	0.130	0.000	0.000	0.000	0.000
87	A	102	SER	0	0.106	0.035	10.232	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.986	-0.983	14.050	0.116	0.116	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.048	-0.025	10.775	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.022	-0.016	14.038	0.057	0.057	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.013	-0.004	12.898	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.923	0.964	16.084	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.054	-0.003	17.305	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	109	LEU	0	0.016	0.027	19.130	0.007	0.007	0.000	0.000	0.000	0.000
95	A	110	PRO	0	0.005	0.017	20.147	0.012	0.012	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.794	-0.903	18.106	0.079	0.079	0.000	0.000	0.000	0.000
97	A	112	GLY	0	-0.009	-0.015	21.501	0.003	0.003	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.005	-0.014	23.394	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.013	-0.009	24.402	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.018	0.002	23.098	0.003	0.003	0.000	0.000	0.000	0.000
101	A	116	PHE	0	0.031	0.011	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	117	PRO	0	-0.018	0.004	24.528	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	118	GLY	0	-0.017	-0.017	24.445	0.009	0.009	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.033	-0.007	24.468	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	120	PRO	0	-0.008	-0.006	20.228	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	121	LEU	0	-0.007	-0.004	17.602	0.014	0.014	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.008	-0.022	13.045	0.029	0.029	0.000	0.000	0.000	0.000
108	A	123	GLN	0	-0.013	0.002	17.028	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.031	0.019	11.354	0.051	0.051	0.000	0.000	0.000	0.000
110	A	125	SER	0	0.005	0.000	14.727	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.073	0.020	14.618	0.055	0.055	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.035	0.030	13.456	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.012	0.001	13.299	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.037	-0.006	10.751	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	130	VAL	0	0.002	-0.006	9.009	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	131	VAL	0	0.031	0.002	8.548	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.002	0.031	10.143	0.037	0.037	0.000	0.000	0.000	0.000
118	A	133	LEU	0	0.006	0.000	5.477	-0.196	-0.196	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.027	-0.015	5.273	-0.959	-0.959	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.918	-0.958	6.326	-0.742	-0.742	0.000	0.000	0.000	0.000
121	A	136	THR	0	-0.001	0.001	4.860	0.342	0.342	0.000	0.000	0.000	0.000
122	A	137	PRO	0	-0.012	-0.004	2.828	-0.181	0.508	0.171	-0.245	-0.615	0.001
123	A	138	LEU	0	0.018	0.009	5.465	0.499	0.499	0.000	0.000	0.000	0.000
124	A	139	LEU	0	0.020	0.011	8.887	0.189	0.189	0.000	0.000	0.000	0.000
125	A	140	CYS	0	-0.039	-0.011	6.622	0.235	0.235	0.000	0.000	0.000	0.000
126	A	141	LEU	0	-0.011	-0.012	7.227	0.160	0.160	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.054	0.026	9.992	0.066	0.066	0.000	0.000	0.000	0.000
128	A	143	SER	0	-0.043	-0.009	12.650	0.058	0.058	0.000	0.000	0.000	0.000
129	A	144	TYR	0	-0.016	-0.012	11.745	0.044	0.044	0.000	0.000	0.000	0.000
130	A	145	ALA	0	0.036	0.017	13.702	0.030	0.030	0.000	0.000	0.000	0.000
131	A	146	SER	0	0.041	0.020	15.398	0.032	0.032	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.064	0.008	17.437	0.010	0.010	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.011	-0.006	16.827	0.011	0.011	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.008	0.013	19.491	0.010	0.010	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.032	-0.055	21.538	0.007	0.007	0.000	0.000	0.000	0.000
136	A	151	ASN	0	-0.020	-0.006	22.760	0.009	0.009	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.041	0.023	23.742	0.004	0.004	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.001	0.021	25.550	0.006	0.006	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.828	0.901	27.387	0.066	0.066	0.000	0.000	0.000	0.000
140	A	155	LEU	0	0.028	0.019	26.635	0.003	0.003	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.845	0.921	29.674	0.002	0.002	0.000	0.000	0.000	0.000
142	A	157	LEU	0	-0.060	-0.045	31.443	0.003	0.003	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.050	-0.011	32.944	0.002	0.002	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.008	0.003	33.704	0.001	0.001	0.000	0.000	0.000	0.000
145	A	160	GLY	0	0.008	0.020	35.331	0.002	0.002	0.000	0.000	0.000	0.000
146	A	161	PRO	0	-0.042	0.004	35.568	0.002	0.002	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.893	-1.001	36.419	0.003	0.003	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.909	0.963	35.836	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.937	0.973	33.939	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	165	LEU	0	0.062	0.050	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	166	LEU	0	-0.012	0.004	29.929	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.829	-0.912	28.094	0.022	0.022	0.000	0.000	0.000	0.000
153	A	168	MET	0	-0.010	0.034	19.874	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	169	GLY	0	0.091	0.007	25.080	0.008	0.008	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.078	-0.053	19.248	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	171	ARG	1	1.011	1.004	22.854	0.050	0.050	0.000	0.000	0.000	0.000
157	A	172	ARG	1	0.935	0.957	18.267	0.051	0.051	0.000	0.000	0.000	0.000
158	A	173	ALA	0	0.003	0.024	16.542	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.027	-0.014	9.935	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.015	0.001	12.970	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	176	PRO	0	0.052	0.052	8.537	0.018	0.018	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.875	-0.948	7.893	0.226	0.226	0.000	0.000	0.000	0.000
163	A	178	GLY	0	0.005	-0.017	10.621	0.001	0.001	0.000	0.000	0.000	0.000
164	A	179	GLY	0	0.019	-0.009	12.913	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.021	0.032	12.565	0.001	0.001	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.021	-0.003	11.270	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.070	0.034	14.579	0.000	0.000	0.000	0.000	0.000	0.000
168	A	183	SER	0	0.019	0.041	17.199	0.001	0.001	0.000	0.000	0.000	0.000
169	A	184	THR	0	-0.009	-0.014	16.997	0.011	0.011	0.000	0.000	0.000	0.000
170	A	185	TYR	0	-0.036	-0.054	14.005	0.005	0.005	0.000	0.000	0.000	0.000
171	A	186	SER	0	0.009	-0.039	19.412	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	187	TYR	0	-0.031	0.003	22.201	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	188	LEU	0	-0.010	-0.012	20.430	0.002	0.002	0.000	0.000	0.000	0.000
174	A	189	GLY	0	0.029	0.002	23.345	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	190	GLY	0	-0.022	0.001	25.060	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	191	PHE	0	0.009	-0.010	25.643	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.847	-0.916	27.673	0.021	0.021	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.045	-0.037	26.899	0.007	0.007	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.088	-0.015	22.836	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.093	0.041	24.343	0.004	0.004	0.000	0.000	0.000	0.000
181	A	196	ASN	0	-0.038	-0.028	17.921	0.018	0.018	0.000	0.000	0.000	0.000
182	A	197	VAL	0	0.116	0.048	20.954	0.006	0.006	0.000	0.000	0.000	0.000
183	A	198	LEU	0	-0.022	-0.014	15.779	0.010	0.010	0.000	0.000	0.000	0.000
184	A	199	ALA	0	0.011	-0.002	18.248	0.021	0.021	0.000	0.000	0.000	0.000
185	A	200	GLY	0	0.033	0.027	19.390	0.006	0.006	0.000	0.000	0.000	0.000
186	A	201	GLN	0	-0.069	-0.032	19.848	0.020	0.020	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.033	-0.013	14.883	0.013	0.013	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.863	0.924	13.375	-0.191	-0.191	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.025	0.036	20.428	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	205	VAL	0	-0.063	-0.031	21.325	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	206	PRO	0	0.013	0.014	24.270	0.001	0.001	0.000	0.000	0.000	0.000
192	A	207	VAL	0	0.015	-0.008	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	208	ALA	0	-0.038	-0.023	27.310	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	209	GLY	0	0.044	0.020	28.461	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.034	-0.022	29.421	0.001	0.001	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.018	0.021	31.993	0.001	0.001	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.006	-0.023	31.522	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	213	HIS	0	0.086	0.047	33.264	0.002	0.002	0.000	0.000	0.000	0.000
199	A	214	SER	0	0.009	-0.002	31.591	0.001	0.001	0.000	0.000	0.000	0.000
200	A	215	PHE	0	-0.058	-0.007	34.778	0.001	0.001	0.000	0.000	0.000	0.000
201	A	216	VAL	0	0.072	0.029	36.142	0.001	0.001	0.000	0.000	0.000	0.000
202	A	217	THR	0	-0.022	-0.022	37.668	0.000	0.000	0.000	0.000	0.000	0.000
203	A	218	SER	0	-0.121	-0.043	37.360	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	PHE	0	-0.001	0.013	39.219	0.001	0.001	0.000	0.000	0.000	0.000
205	A	220	SER	0	0.023	-0.011	42.920	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.000	-0.004	46.156	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.058	-0.010	47.920	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.915	-0.962	47.103	0.013	0.013	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.001	-0.014	45.935	0.000	0.000	0.000	0.000	0.000	0.000
210	A	225	PRO	0	0.010	0.012	47.292	0.001	0.001	0.000	0.000	0.000	0.000
211	A	226	PRO	0	-0.033	-0.019	44.668	0.001	0.001	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.813	-0.921	46.130	0.026	0.026	0.000	0.000	0.000	0.000
213	A	228	PRO	0	-0.047	-0.002	46.682	0.000	0.000	0.000	0.000	0.000	0.000
214	A	229	MET	0	-0.082	-0.034	48.960	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	230	LEU	0	0.008	0.011	45.896	0.002	0.002	0.000	0.000	0.000	0.000
216	A	231	ALA	0	0.026	-0.002	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	232	PRO	0	0.059	0.030	49.560	0.000	0.000	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.036	0.002	48.808	0.000	0.000	0.000	0.000	0.000	0.000
219	A	234	ALA	0	-0.035	-0.008	49.766	0.001	0.001	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.008	-0.038	51.782	0.002	0.002	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.962	-0.961	51.916	0.031	0.031	0.000	0.000	0.000	0.000
222	A	237	GLY	0	0.009	0.009	53.591	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	238	PRO	0	-0.034	-0.010	54.022	0.001	0.001	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.007	-0.005	51.735	0.000	0.000	0.000	0.000	0.000	0.000
225	A	240	VAL	0	-0.029	-0.035	52.669	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	241	ASP	-1	-0.795	-0.929	52.011	0.016	0.016	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.028	-0.013	47.192	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.031	0.027	50.213	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	ALA	0	0.031	0.009	51.581	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	245	LYS	1	0.854	0.927	54.161	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	246	ALA	0	0.018	0.006	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	247	GLN	0	-0.057	-0.027	52.912	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	248	VAL	0	0.012	0.003	55.544	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	249	TRP	0	-0.025	-0.014	54.833	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.020	-0.014	52.825	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	251	GLU	-1	-0.941	-0.988	55.736	0.004	0.004	0.000	0.000	0.000	0.000
237	A	252	GLN	0	-0.004	-0.002	58.939	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	253	VAL	0	-0.014	0.007	53.569	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	254	CYS	0	-0.017	-0.004	55.955	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	255	ALA	0	-0.007	0.009	57.928	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	256	HIS	0	-0.005	-0.005	56.603	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	257	LEU	0	-0.065	-0.041	53.538	0.000	0.000	0.000	0.000	0.000	0.000
243	A	258	GLY	0	-0.034	0.011	58.163	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	259	LEU	0	-0.073	-0.044	54.307	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.015	-0.004	58.668	0.001	0.001	0.000	0.000	0.000	0.000
246	A	261	VAL	0	0.048	0.010	57.400	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	GLN	0	-0.014	-0.016	56.359	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.865	-0.916	54.261	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	264	PRO	0	-0.019	-0.002	51.271	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	265	HIS	0	0.043	0.039	46.249	0.002	0.002	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.033	-0.006	48.815	0.001	0.001	0.000	0.000	0.000	0.000
252	A	267	GLY	0	0.033	0.020	45.993	0.001	0.001	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.766	-0.895	43.581	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.919	0.982	44.521	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.033	0.015	45.231	0.002	0.002	0.000	0.000	0.000	0.000
256	A	271	ALA	0	-0.015	0.013	40.685	0.002	0.002	0.000	0.000	0.000	0.000
257	A	272	PHE	0	-0.090	-0.046	41.455	0.002	0.002	0.000	0.000	0.000	0.000
258	A	273	VAL	0	0.060	0.025	43.172	0.002	0.002	0.000	0.000	0.000	0.000
259	A	274	ALA	0	-0.001	-0.002	41.411	0.002	0.002	0.000	0.000	0.000	0.000
260	A	275	TYR	0	-0.002	-0.011	35.600	0.002	0.002	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.018	-0.022	40.239	0.003	0.003	0.000	0.000	0.000	0.000
262	A	277	LEU	0	0.011	0.007	43.035	0.001	0.001	0.000	0.000	0.000	0.000
263	A	278	ALA	0	-0.039	-0.001	37.862	0.002	0.002	0.000	0.000	0.000	0.000
264	A	279	PHE	0	-0.094	-0.046	34.170	0.004	0.004	0.000	0.000	0.000	0.000
265	A	280	PRO	0	0.058	0.037	39.913	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.914	0.941	41.354	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	282	ALA	0	-0.030	-0.018	38.043	0.000	0.000	0.000	0.000	0.000	0.000
268	A	283	PHE	0	0.053	0.036	38.998	0.000	0.000	0.000	0.000	0.000	0.000
269	A	284	GLN	0	-0.050	-0.038	35.880	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	285	GLY	0	0.057	0.031	40.228	0.000	0.000	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.053	-0.016	36.068	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	287	LEU	0	0.006	-0.008	39.727	0.000	0.000	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.803	-0.940	39.448	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	289	THR	0	-0.016	0.015	39.809	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	TYR	0	0.024	0.013	41.248	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	291	SER	0	-0.026	0.007	44.810	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	292	VAL	0	0.087	0.034	44.193	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	TRP	0	-0.040	-0.017	46.615	0.002	0.002	0.000	0.000	0.000	0.000
279	A	294	ARG	1	0.914	0.923	50.320	0.007	0.007	0.000	0.000	0.000	0.000
280	A	295	SER	0	-0.024	-0.030	47.253	0.000	0.000	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.069	0.053	45.530	0.001	0.001	0.000	0.000	0.000	0.000
282	A	297	LEU	0	-0.053	-0.032	46.234	0.002	0.002	0.000	0.000	0.000	0.000
283	A	298	PRO	0	0.032	0.015	48.302	0.001	0.001	0.000	0.000	0.000	0.000
284	A	299	ASN	0	0.027	0.009	47.328	0.002	0.002	0.000	0.000	0.000	0.000
285	A	300	PHE	0	-0.004	-0.005	43.466	0.002	0.002	0.000	0.000	0.000	0.000
286	A	301	LEU	0	-0.027	-0.019	47.262	0.001	0.001	0.000	0.000	0.000	0.000
287	A	302	ALA	0	0.014	0.012	50.533	0.001	0.001	0.000	0.000	0.000	0.000
288	A	303	VAL	0	-0.021	-0.017	46.219	0.001	0.001	0.000	0.000	0.000	0.000
289	A	304	ALA	0	-0.078	-0.057	47.406	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	LEU	0	-0.003	0.019	48.754	0.001	0.001	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.029	0.034	51.327	0.001	0.001	0.000	0.000	0.000	0.000
292	A	307	LEU	0	-0.027	-0.033	45.228	0.001	0.001	0.000	0.000	0.000	0.000
293	A	308	GLY	0	0.011	0.016	49.985	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	309	GLU	-1	-0.830	-0.904	51.746	0.014	0.014	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.072	-0.034	50.983	0.000	0.000	0.000	0.000	0.000	0.000
296	A	311	GLY	0	-0.001	0.003	51.990	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	TYR	0	-0.103	-0.045	45.818	0.002	0.002	0.000	0.000	0.000	0.000
298	A	313	ARG	1	0.971	0.975	46.413	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	314	ALA	0	-0.004	0.016	44.304	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	VAL	0	-0.019	-0.018	38.805	0.000	0.000	0.000	0.000	0.000	0.000
301	A	316	GLY	0	-0.038	-0.020	39.747	0.000	0.000	0.000	0.000	0.000	0.000
302	A	317	VAL	0	0.016	0.017	40.729	0.000	0.000	0.000	0.000	0.000	0.000
303	A	318	ARG	1	0.915	0.952	31.715	0.000	0.000	0.000	0.000	0.000	0.000
304	A	319	LEU	0	-0.025	0.010	38.783	0.000	0.000	0.000	0.000	0.000	0.000
305	A	320	ASP	-1	-0.834	-0.918	34.108	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	321	SER	0	-0.066	-0.023	36.991	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	322	GLY	0	0.044	0.011	39.435	0.002	0.002	0.000	0.000	0.000	0.000
308	A	323	ASP	-1	-0.849	-0.927	41.468	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	324	LEU	0	0.031	0.007	37.832	0.002	0.002	0.000	0.000	0.000	0.000
310	A	325	LEU	0	-0.002	-0.006	42.123	0.002	0.002	0.000	0.000	0.000	0.000
311	A	326	GLN	0	-0.004	0.016	43.870	0.002	0.002	0.000	0.000	0.000	0.000
312	A	327	GLN	0	0.022	-0.001	43.552	0.001	0.001	0.000	0.000	0.000	0.000
313	A	328	ALA	0	0.013	0.007	43.372	0.002	0.002	0.000	0.000	0.000	0.000
314	A	329	GLN	0	0.059	0.013	45.423	0.001	0.001	0.000	0.000	0.000	0.000
315	A	330	GLU	-1	-0.923	-0.958	48.753	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.014	-0.014	44.717	0.001	0.001	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.856	0.945	44.314	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.875	0.949	49.788	0.006	0.006	0.000	0.000	0.000	0.000
319	A	334	VAL	0	0.025	0.016	51.136	0.001	0.001	0.000	0.000	0.000	0.000
320	A	335	PHE	0	0.009	0.003	45.814	0.001	0.001	0.000	0.000	0.000	0.000
321	A	336	ARG	1	0.955	0.981	51.674	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	ALA	0	-0.062	-0.048	54.349	0.001	0.001	0.000	0.000	0.000	0.000
323	A	338	ALA	0	0.029	0.013	53.817	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	ALA	0	0.024	0.022	53.623	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	ALA	0	-0.021	-0.005	55.421	0.001	0.001	0.000	0.000	0.000	0.000
326	A	341	GLN	0	-0.039	0.000	59.030	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	PHE	0	-0.061	-0.045	56.669	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	GLN	0	-0.042	-0.010	58.573	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	VAL	0	-0.012	-0.011	52.771	0.001	0.001	0.000	0.000	0.000	0.000
330	A	345	PRO	0	0.039	0.005	53.723	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	TRP	0	0.027	0.007	48.354	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LEU	0	-0.018	-0.004	48.829	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	GLU	-1	-0.921	-0.957	49.101	0.007	0.007	0.000	0.000	0.000	0.000
334	A	349	SER	0	-0.047	-0.043	46.698	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	350	VAL	0	-0.039	0.010	43.838	0.001	0.001	0.000	0.000	0.000	0.000
336	A	351	LEU	0	-0.035	-0.015	38.452	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	352	ILE	0	0.013	-0.002	40.886	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	VAL	0	-0.043	-0.023	34.539	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	354	VAL	0	0.042	0.017	36.177	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	355	SER	0	-0.063	-0.050	31.911	0.001	0.001	0.000	0.000	0.000	0.000
341	A	356	ASN	0	-0.005	0.003	31.999	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	357	ASN	0	0.061	0.044	32.023	0.002	0.002	0.000	0.000	0.000	0.000
343	A	358	ILE	0	-0.058	-0.037	27.402	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.888	-0.962	30.161	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	360	GLU	-1	-0.864	-0.946	30.631	-0.052	-0.052	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.956	-0.966	33.300	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	362	ALA	0	-0.007	-0.004	35.535	0.004	0.004	0.000	0.000	0.000	0.000
348	A	363	LEU	0	-0.043	-0.032	32.057	0.003	0.003	0.000	0.000	0.000	0.000
349	A	364	ALA	0	0.006	-0.001	35.959	0.003	0.003	0.000	0.000	0.000	0.000
350	A	365	ARG	1	0.890	0.978	38.756	0.023	0.023	0.000	0.000	0.000	0.000
351	A	366	LEU	0	-0.029	-0.008	37.003	0.002	0.002	0.000	0.000	0.000	0.000
352	A	367	ALA	0	0.014	0.037	37.398	0.003	0.003	0.000	0.000	0.000	0.000
353	A	368	GLN	0	-0.034	-0.013	39.505	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	369	GLU	-1	-0.846	-0.951	42.497	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	370	GLY	0	-0.072	-0.029	45.768	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	SER	0	-0.042	-0.036	41.749	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.872	-0.948	44.859	0.001	0.001	0.000	0.000	0.000	0.000
358	A	373	VAL	0	-0.053	-0.010	38.475	0.002	0.002	0.000	0.000	0.000	0.000
359	A	374	ASN	0	-0.025	-0.023	39.673	0.002	0.002	0.000	0.000	0.000	0.000
360	A	375	VAL	0	0.005	-0.001	33.630	0.002	0.002	0.000	0.000	0.000	0.000
361	A	376	ILE	0	0.029	0.011	32.853	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	377	GLY	0	-0.017	-0.001	30.249	0.002	0.002	0.000	0.000	0.000	0.000
363	A	378	ILE	0	-0.094	-0.043	25.380	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	390	SER	0	0.009	-0.015	17.784	0.018	0.018	0.000	0.000	0.000	0.000
365	A	391	LEU	0	0.040	0.017	18.162	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	392	GLY	0	-0.034	-0.009	18.807	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	393	GLY	0	-0.004	-0.006	16.696	0.014	0.014	0.000	0.000	0.000	0.000
368	A	394	VAL	0	-0.030	-0.011	16.616	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	395	TYR	0	0.040	-0.026	10.907	0.058	0.058	0.000	0.000	0.000	0.000
370	A	396	LYS	1	0.892	0.957	14.946	0.331	0.331	0.000	0.000	0.000	0.000
371	A	397	LEU	0	-0.006	0.016	16.882	0.022	0.022	0.000	0.000	0.000	0.000
372	A	398	VAL	0	0.027	0.010	18.160	0.005	0.005	0.000	0.000	0.000	0.000
373	A	399	ALA	0	0.002	-0.010	20.305	0.020	0.020	0.000	0.000	0.000	0.000
374	A	400	VAL	0	-0.011	-0.007	19.429	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	401	GLY	0	0.023	0.026	21.725	0.003	0.003	0.000	0.000	0.000	0.000
376	A	402	GLY	0	0.005	-0.005	23.976	0.003	0.003	0.000	0.000	0.000	0.000
377	A	403	GLN	0	0.031	0.028	25.266	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	404	PRO	0	0.008	-0.002	25.149	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	405	ARG	1	0.869	0.938	22.250	0.135	0.135	0.000	0.000	0.000	0.000
380	A	406	MET	0	0.045	0.013	24.658	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	407	LYS	1	0.854	0.943	19.894	0.236	0.236	0.000	0.000	0.000	0.000
382	A	408	LEU	0	0.057	0.041	26.162	0.009	0.009	0.000	0.000	0.000	0.000
383	A	416	THR	0	-0.019	-0.017	22.861	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	417	LEU	0	0.020	0.005	24.600	0.004	0.004	0.000	0.000	0.000	0.000
385	A	418	PRO	0	0.037	0.034	24.574	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	419	GLY	0	-0.006	0.007	24.985	0.009	0.009	0.000	0.000	0.000	0.000
387	A	420	SER	0	-0.055	-0.014	22.871	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	421	LYS	1	0.857	0.908	23.723	0.111	0.111	0.000	0.000	0.000	0.000
389	A	422	ALA	0	-0.017	-0.002	24.781	0.008	0.008	0.000	0.000	0.000	0.000
390	A	423	ALA	0	0.011	-0.008	25.832	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	424	PHE	0	0.028	0.007	27.712	0.010	0.010	0.000	0.000	0.000	0.000
392	A	425	ARG	1	0.815	0.869	27.252	0.024	0.024	0.000	0.000	0.000	0.000
393	A	426	LEU	0	-0.023	0.001	32.077	0.006	0.006	0.000	0.000	0.000	0.000
394	A	427	LEU	0	-0.007	-0.021	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	428	GLY	0	-0.017	0.019	37.697	0.001	0.001	0.000	0.000	0.000	0.000
396	A	429	SER	0	0.020	-0.018	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	430	ASP	-1	-0.843	-0.908	42.447	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	431	GLY	0	-0.096	-0.069	39.203	0.000	0.000	0.000	0.000	0.000	0.000
399	A	432	SER	0	0.000	0.014	37.216	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	433	PRO	0	-0.005	-0.028	33.176	0.000	0.000	0.000	0.000	0.000	0.000
401	A	434	LEU	0	-0.017	0.001	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	435	MET	0	-0.160	-0.068	34.089	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	436	ASP	-1	-0.757	-0.777	28.472	-0.040	-0.040	0.000	0.000	0.000	0.000
404	A	437	MET	0	-0.001	-0.031	31.365	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	438	LEU	0	-0.062	-0.038	26.635	0.001	0.001	0.000	0.000	0.000	0.000
406	A	439	GLN	0	0.041	-0.001	29.132	0.002	0.002	0.000	0.000	0.000	0.000
407	A	440	LEU	0	0.001	0.014	28.717	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	441	ALA	0	0.027	0.002	26.099	0.005	0.005	0.000	0.000	0.000	0.000
409	A	442	GLU	-1	-0.964	-0.981	28.221	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	443	GLU	-1	-0.865	-0.867	31.536	-0.028	-0.028	0.000	0.000	0.000	0.000
411	A	444	PRO	0	0.011	0.001	33.355	0.003	0.003	0.000	0.000	0.000	0.000
412	A	445	VAL	0	0.016	0.016	32.905	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	446	PRO	0	0.014	0.044	34.210	0.001	0.001	0.000	0.000	0.000	0.000
414	A	447	GLN	0	-0.083	-0.082	37.198	0.004	0.004	0.000	0.000	0.000	0.000
415	A	448	ALA	0	0.082	0.047	39.582	0.001	0.001	0.000	0.000	0.000	0.000
416	A	449	GLY	0	-0.099	-0.036	42.353	0.000	0.000	0.000	0.000	0.000	0.000
417	A	450	GLN	0	-0.037	-0.037	42.482	0.000	0.000	0.000	0.000	0.000	0.000
418	A	451	GLU	-1	-0.894	-0.943	38.390	-0.016	-0.016	0.000	0.000	0.000	0.000
419	A	452	LEU	0	0.023	0.017	41.509	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	453	ARG	1	0.983	0.989	36.014	0.039	0.039	0.000	0.000	0.000	0.000
421	A	454	VAL	0	0.009	0.032	37.912	0.000	0.000	0.000	0.000	0.000	0.000
422	A	455	TRP	0	-0.008	-0.026	36.371	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	456	PRO	0	0.049	0.016	32.982	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	457	PRO	0	-0.094	-0.065	35.047	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	458	GLY	0	-0.007	0.003	38.009	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	459	ALA	0	0.027	-0.004	38.049	0.001	0.001	0.000	0.000	0.000	0.000
427	A	460	GLN	0	0.008	0.048	39.833	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	461	GLU	-1	-0.936	-0.991	42.758	-0.034	-0.034	0.000	0.000	0.000	0.000
429	A	462	PRO	0	-0.019	-0.007	41.774	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	463	CYS	0	0.010	0.028	41.209	0.001	0.001	0.000	0.000	0.000	0.000
431	A	464	THR	0	0.023	-0.009	43.083	0.002	0.002	0.000	0.000	0.000	0.000
432	A	465	VAL	0	-0.026	-0.013	40.183	0.000	0.000	0.000	0.000	0.000	0.000
433	A	466	ARG	1	0.987	0.995	42.920	0.009	0.009	0.000	0.000	0.000	0.000
434	A	467	PRO	0	0.001	0.012	38.956	0.000	0.000	0.000	0.000	0.000	0.000
435	A	468	ALA	0	-0.024	0.003	41.036	0.002	0.002	0.000	0.000	0.000	0.000
436	A	469	GLN	0	-0.008	-0.011	37.768	0.004	0.004	0.000	0.000	0.000	0.000
437	A	470	VAL	0	0.018	-0.008	34.414	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	471	GLU	-1	-0.909	-0.938	31.266	0.007	0.007	0.000	0.000	0.000	0.000
439	A	472	PRO	0	0.011	0.013	28.778	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	473	LEU	0	-0.024	-0.015	25.616	0.005	0.005	0.000	0.000	0.000	0.000
441	A	474	LEU	0	-0.037	0.000	20.047	0.009	0.009	0.000	0.000	0.000	0.000
442	A	475	ARG	1	0.866	0.904	22.412	-0.076	-0.076	0.000	0.000	0.000	0.000
443	A	476	LEU	0	-0.033	-0.020	20.701	0.004	0.004	0.000	0.000	0.000	0.000
444	A	477	CYS	0	0.021	0.022	17.509	0.002	0.002	0.000	0.000	0.000	0.000
445	A	478	LEU	0	-0.062	-0.036	12.990	0.033	0.033	0.000	0.000	0.000	0.000
446	A	479	GLN	0	0.017	0.012	17.465	-0.050	-0.050	0.000	0.000	0.000	0.000
447	A	480	GLN	0	0.009	0.006	17.402	0.022	0.022	0.000	0.000	0.000	0.000
448	A	481	GLY	0	0.018	0.016	14.507	0.008	0.008	0.000	0.000	0.000	0.000
449	A	482	GLN	0	-0.010	0.005	15.454	0.091	0.091	0.000	0.000	0.000	0.000
450	A	483	LEU	0	0.010	-0.002	15.343	-0.036	-0.036	0.000	0.000	0.000	0.000
451	A	484	CYS	0	-0.043	-0.036	18.775	-0.014	-0.014	0.000	0.000	0.000	0.000
452	A	485	GLU	-1	-0.826	-0.900	21.394	0.095	0.095	0.000	0.000	0.000	0.000
453	A	486	PRO	0	-0.037	0.009	21.259	0.026	0.026	0.000	0.000	0.000	0.000
454	A	487	LEU	0	0.003	0.000	16.760	-0.012	-0.012	0.000	0.000	0.000	0.000
455	A	488	PRO	0	0.109	0.069	21.130	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	489	SER	0	0.026	0.040	22.026	0.011	0.011	0.000	0.000	0.000	0.000
457	A	490	LEU	0	0.016	-0.010	20.003	-0.011	-0.011	0.000	0.000	0.000	0.000
458	A	491	ALA	0	0.007	0.002	23.571	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	492	GLU	-1	-0.861	-0.933	26.205	0.089	0.089	0.000	0.000	0.000	0.000
460	A	493	SER	0	0.004	-0.016	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	494	ARG	1	0.911	0.979	25.059	-0.042	-0.042	0.000	0.000	0.000	0.000
462	A	495	ALA	0	0.001	0.002	26.530	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	496	LEU	0	0.045	0.029	26.052	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	497	ALA	0	0.057	0.041	25.855	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	498	GLN	0	-0.076	-0.033	27.931	-0.010	-0.010	0.000	0.000	0.000	0.000
466	A	499	LEU	0	0.011	0.012	30.999	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	500	SER	0	-0.033	-0.020	29.647	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	501	LEU	0	-0.034	-0.025	28.615	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	502	SER	0	-0.074	-0.047	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	503	ARG	1	0.916	0.971	35.336	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	504	LEU	0	0.045	0.045	31.852	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	505	SER	0	0.128	0.062	35.734	0.000	0.000	0.000	0.000	0.000	0.000
473	A	506	PRO	0	0.019	0.004	37.430	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	507	GLU	-1	-0.935	-0.984	38.673	-0.036	-0.036	0.000	0.000	0.000	0.000
475	A	508	HIS	1	0.856	0.929	33.534	0.037	0.037	0.000	0.000	0.000	0.000
476	A	509	ARG	1	0.921	0.970	33.354	0.016	0.016	0.000	0.000	0.000	0.000
477	A	510	ARG	1	0.840	0.927	34.261	0.044	0.044	0.000	0.000	0.000	0.000
478	A	511	LEU	0	0.030	0.032	32.280	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	512	ARG	1	1.000	0.997	33.243	0.046	0.046	0.000	0.000	0.000	0.000
480	A	513	SER	0	0.012	0.005	35.087	0.004	0.004	0.000	0.000	0.000	0.000
481	A	514	PRO	0	0.032	0.034	33.064	0.005	0.005	0.000	0.000	0.000	0.000
482	A	515	ALA	0	-0.002	-0.012	35.867	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	516	GLN	0	0.000	-0.009	32.863	0.001	0.001	0.000	0.000	0.000	0.000
484	A	517	TYR	0	-0.055	-0.069	30.762	0.005	0.005	0.000	0.000	0.000	0.000
485	A	518	GLN	0	-0.010	-0.003	32.449	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	519	VAL	0	-0.002	0.005	28.599	0.004	0.004	0.000	0.000	0.000	0.000
487	A	520	VAL	0	-0.042	-0.023	31.921	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	521	LEU	0	0.006	0.009	30.788	0.000	0.000	0.000	0.000	0.000	0.000
489	A	522	SER	0	-0.005	-0.063	33.483	0.001	0.001	0.000	0.000	0.000	0.000
490	A	523	GLU	-1	-0.872	-0.957	35.484	-0.034	-0.034	0.000	0.000	0.000	0.000
491	A	524	ARG	1	0.961	0.979	34.992	0.018	0.018	0.000	0.000	0.000	0.000
492	A	525	LEU	0	-0.037	-0.012	29.364	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	526	GLN	0	0.016	-0.021	32.866	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	527	ALA	0	-0.038	-0.004	35.192	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	528	LEU	0	-0.051	-0.015	29.548	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	529	VAL	0	-0.034	-0.015	30.852	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	530	ASN	0	0.010	0.045	32.917	-0.008	-0.008	0.000	0.000	0.000	0.000
498	A	531	SER	0	-0.084	-0.043	35.365	0.005	0.005	0.000	0.000	0.000	0.000
499	A	532	LEU	0	0.014	0.003	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	533	CYS	0	0.038	0.006	32.189	-0.003	-0.003	0.000	0.000	0.000	0.000

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