FMO DATABASE

FMODB ID: R8VZ8

Calculation Name: 3U9T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U9T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I297

Base Structure: X-ray

Registration Date: 2023-09-23

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	564
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11064657.855546
FMO2-HF: Nuclear repulsion	10847378.566962
FMO2-HF: Total energy	-217279.288585
FMO2-MP2: Total energy	-217913.636308

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:46:TYR)

Summations of interaction energy for fragment #1(A:46:TYR)

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.
-17.851	-10.293	12.263	-6.731	-13.092	8.673617379884E-19

Interaction energy analysis for fragmet #1(A:46:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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	48	SER	0	-0.014	-0.030	2.359	-0.207	2.806	0.976	-1.285	-2.704	0.007
4	A	49	ILE	0	-0.001	-0.003	4.248	-1.361	-1.045	0.011	-0.096	-0.231	0.001
5	A	50	GLN	0	0.028	0.015	6.337	-0.230	-0.230	0.000	0.000	0.000	0.000
6	A	51	ARG	1	0.906	0.952	8.919	-0.187	-0.187	0.000	0.000	0.000	0.000
7	A	52	LEU	0	-0.021	-0.004	11.265	0.097	0.097	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.003	0.011	12.888	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	54	VAL	0	-0.008	0.001	16.268	0.062	0.062	0.000	0.000	0.000	0.000
10	A	55	ALA	0	0.004	0.007	18.644	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	56	ASN	0	-0.067	-0.057	21.391	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.871	0.909	23.672	-0.167	-0.167	0.000	0.000	0.000	0.000
13	A	58	GLY	0	0.023	0.013	25.552	0.008	0.008	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.673	-0.822	25.198	0.255	0.255	0.000	0.000	0.000	0.000
15	A	60	ILE	0	-0.015	0.020	20.457	0.021	0.021	0.000	0.000	0.000	0.000
16	A	61	ALA	0	0.016	0.005	20.965	0.037	0.037	0.000	0.000	0.000	0.000
17	A	62	CYS	0	0.005	-0.004	20.196	0.024	0.024	0.000	0.000	0.000	0.000
18	A	63	ARG	1	0.728	0.822	16.847	-0.388	-0.388	0.000	0.000	0.000	0.000
19	A	64	VAL	0	-0.010	0.003	14.787	0.039	0.039	0.000	0.000	0.000	0.000
20	A	65	MET	0	-0.027	-0.005	15.704	0.065	0.065	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.834	0.909	16.487	-0.254	-0.254	0.000	0.000	0.000	0.000
22	A	67	SER	0	0.017	-0.027	13.810	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	68	ALA	0	-0.035	-0.016	11.709	0.100	0.100	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.833	0.891	11.962	-0.212	-0.212	0.000	0.000	0.000	0.000
25	A	70	ALA	0	-0.036	-0.012	14.066	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	71	LEU	0	-0.056	-0.029	8.437	0.050	0.050	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.029	-0.007	8.915	0.042	0.042	0.000	0.000	0.000	0.000
28	A	73	ILE	0	-0.082	-0.028	6.969	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	74	GLY	0	0.005	0.014	10.501	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	75	SER	0	-0.033	-0.060	13.503	0.075	0.075	0.000	0.000	0.000	0.000
31	A	76	VAL	0	-0.004	-0.015	15.995	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	77	ALA	0	0.061	0.031	18.490	0.030	0.030	0.000	0.000	0.000	0.000
33	A	78	VAL	0	-0.024	-0.016	21.541	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	79	HIS	0	-0.014	-0.007	24.186	0.006	0.006	0.000	0.000	0.000	0.000
35	A	80	SER	0	0.007	-0.003	27.881	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	81	ASP	-1	-0.801	-0.892	31.471	0.090	0.090	0.000	0.000	0.000	0.000
37	A	82	ILE	0	-0.026	-0.009	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	83	ASP	-1	-0.774	-0.815	29.877	0.150	0.150	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.744	0.833	30.550	-0.092	-0.092	0.000	0.000	0.000	0.000
40	A	85	HIS	0	0.015	0.012	31.193	0.000	0.000	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.006	0.015	29.447	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	87	ARG	1	0.790	0.873	26.091	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	88	HIS	0	0.026	-0.014	23.765	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	89	VAL	0	-0.015	-0.006	23.897	0.017	0.017	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.024	-0.012	25.148	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.814	-0.901	22.500	0.211	0.211	0.000	0.000	0.000	0.000
47	A	92	ALA	0	-0.012	0.017	20.229	0.027	0.027	0.000	0.000	0.000	0.000
48	A	93	ASP	-1	-0.814	-0.860	16.985	0.242	0.242	0.000	0.000	0.000	0.000
49	A	94	ILE	0	-0.051	-0.021	18.217	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	95	ALA	0	0.017	0.013	21.132	0.028	0.028	0.000	0.000	0.000	0.000
51	A	96	VAL	0	-0.019	-0.012	22.712	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	97	ASP	-1	-0.758	-0.845	25.501	0.121	0.121	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.039	-0.004	25.106	0.002	0.002	0.000	0.000	0.000	0.000
54	A	99	GLY	0	0.005	-0.026	29.146	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	100	GLY	0	-0.001	0.022	32.732	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	101	ALA	0	0.000	-0.018	35.569	0.000	0.000	0.000	0.000	0.000	0.000
57	A	102	LYS	1	0.908	0.968	35.539	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.048	0.037	31.516	0.002	0.002	0.000	0.000	0.000	0.000
59	A	104	ALA	0	-0.009	-0.004	31.706	0.007	0.007	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.821	-0.912	33.014	0.116	0.116	0.000	0.000	0.000	0.000
61	A	106	SER	0	0.003	-0.035	30.755	0.000	0.000	0.000	0.000	0.000	0.000
62	A	107	TYR	0	-0.009	-0.038	26.201	0.007	0.007	0.000	0.000	0.000	0.000
63	A	108	LEU	0	0.022	0.021	26.893	0.015	0.015	0.000	0.000	0.000	0.000
64	A	109	ARG	1	0.750	0.875	28.119	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	110	GLY	0	0.079	0.023	24.194	0.004	0.004	0.000	0.000	0.000	0.000
66	A	111	ASP	-1	-0.799	-0.875	23.570	0.168	0.168	0.000	0.000	0.000	0.000
67	A	112	ARG	1	0.895	0.931	25.105	-0.128	-0.128	0.000	0.000	0.000	0.000
68	A	113	ILE	0	0.014	0.013	21.332	0.001	0.001	0.000	0.000	0.000	0.000
69	A	114	ILE	0	0.008	0.014	18.135	0.015	0.015	0.000	0.000	0.000	0.000
70	A	115	ALA	0	-0.009	0.003	20.751	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	116	ALA	0	0.015	0.008	22.599	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	117	ALA	0	0.004	0.015	17.302	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.014	-0.001	17.545	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	119	ALA	0	-0.040	-0.013	19.216	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	120	SER	0	-0.039	-0.034	18.764	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	121	GLY	0	-0.001	0.000	16.418	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	122	ALA	0	-0.019	0.003	14.175	0.011	0.011	0.000	0.000	0.000	0.000
78	A	123	GLN	0	-0.061	-0.032	9.781	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	124	ALA	0	0.012	0.003	10.247	0.138	0.138	0.000	0.000	0.000	0.000
80	A	125	ILE	0	-0.004	-0.001	12.371	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	126	HIS	0	0.028	0.021	14.037	0.028	0.028	0.000	0.000	0.000	0.000
82	A	127	PRO	0	0.020	0.014	15.974	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	128	GLY	0	-0.004	0.007	18.759	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	129	TYR	0	-0.004	-0.043	20.526	0.011	0.011	0.000	0.000	0.000	0.000
85	A	130	GLY	0	0.020	0.028	23.340	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	131	PHE	0	-0.035	-0.036	24.829	0.015	0.015	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.037	0.028	22.712	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	133	SER	0	-0.071	-0.052	20.913	0.022	0.022	0.000	0.000	0.000	0.000
89	A	134	GLU	-1	-0.792	-0.889	21.013	0.273	0.273	0.000	0.000	0.000	0.000
90	A	135	ASN	0	-0.042	-0.043	22.738	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.077	0.038	21.075	0.022	0.022	0.000	0.000	0.000	0.000
92	A	137	ASP	-1	-0.847	-0.919	20.888	0.238	0.238	0.000	0.000	0.000	0.000
93	A	138	PHE	0	-0.016	-0.007	19.668	0.005	0.005	0.000	0.000	0.000	0.000
94	A	139	ALA	0	0.060	0.043	17.177	0.023	0.023	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.820	0.888	16.513	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	141	ALA	0	-0.029	-0.023	17.817	0.008	0.008	0.000	0.000	0.000	0.000
97	A	142	CYS	0	-0.056	-0.028	14.919	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	143	GLU	-1	-0.837	-0.907	10.962	0.950	0.950	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.900	-0.922	14.390	0.232	0.232	0.000	0.000	0.000	0.000
100	A	145	ALA	0	-0.009	-0.006	16.072	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	146	GLY	0	-0.007	-0.001	12.359	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	147	LEU	0	-0.060	-0.011	11.140	0.084	0.084	0.000	0.000	0.000	0.000
103	A	148	LEU	0	-0.028	-0.022	6.209	0.047	0.047	0.000	0.000	0.000	0.000
104	A	149	PHE	0	0.062	0.030	10.377	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	150	LEU	0	-0.058	-0.029	10.197	0.080	0.080	0.000	0.000	0.000	0.000
106	A	151	GLY	0	-0.014	-0.015	12.789	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	152	PRO	0	-0.015	0.006	13.480	0.061	0.061	0.000	0.000	0.000	0.000
108	A	153	PRO	0	0.036	0.024	14.041	0.022	0.022	0.000	0.000	0.000	0.000
109	A	154	ALA	0	0.014	-0.011	15.449	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	155	ALA	0	0.043	0.023	18.676	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	156	ALA	0	0.006	0.007	18.884	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	157	ILE	0	-0.039	-0.008	18.690	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	158	ASP	-1	-0.907	-0.964	22.375	0.217	0.217	0.000	0.000	0.000	0.000
114	A	159	ALA	0	0.003	0.008	24.289	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	160	MET	0	0.000	-0.008	23.965	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	161	GLY	0	0.027	0.029	26.369	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	162	SER	0	-0.090	-0.040	28.172	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	163	LYS	1	0.870	0.891	30.803	-0.136	-0.136	0.000	0.000	0.000	0.000
119	A	164	SER	0	-0.045	-0.018	33.013	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	165	ALA	0	0.030	0.012	29.441	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.055	0.036	28.782	0.000	0.000	0.000	0.000	0.000	0.000
122	A	167	LYS	1	0.765	0.867	29.787	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	168	ALA	0	0.019	0.007	32.015	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	169	LEU	0	0.022	0.003	26.003	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	170	MET	0	-0.023	0.004	25.816	0.003	0.003	0.000	0.000	0.000	0.000
126	A	171	GLU	-1	-0.820	-0.897	30.072	0.089	0.089	0.000	0.000	0.000	0.000
127	A	172	GLU	-1	-0.932	-0.962	29.803	0.093	0.093	0.000	0.000	0.000	0.000
128	A	173	ALA	0	-0.039	-0.001	27.250	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	174	GLY	0	0.001	-0.002	28.912	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	175	VAL	0	-0.046	-0.020	28.334	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	176	PRO	0	-0.011	0.014	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	177	LEU	0	0.037	0.016	32.796	0.006	0.006	0.000	0.000	0.000	0.000
133	A	178	VAL	0	0.017	0.002	36.389	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	179	PRO	0	-0.026	0.004	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	180	GLY	0	0.055	0.010	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	181	TYR	0	-0.006	-0.008	44.238	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	182	HIS	0	0.084	0.036	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	183	GLY	0	0.022	0.022	45.909	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	GLU	-1	-0.867	-0.925	47.241	0.048	0.048	0.000	0.000	0.000	0.000
140	A	185	ALA	0	-0.111	-0.075	50.396	0.002	0.002	0.000	0.000	0.000	0.000
141	A	186	GLN	0	0.040	0.033	53.230	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	187	ASP	-1	-0.814	-0.907	56.321	0.040	0.040	0.000	0.000	0.000	0.000
143	A	188	LEU	0	-0.045	-0.018	58.100	0.001	0.001	0.000	0.000	0.000	0.000
144	A	189	GLU	-1	-0.868	-0.929	58.887	0.037	0.037	0.000	0.000	0.000	0.000
145	A	190	THR	0	-0.028	-0.032	52.918	0.001	0.001	0.000	0.000	0.000	0.000
146	A	191	PHE	0	0.001	-0.006	52.697	0.001	0.001	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.816	0.894	53.797	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.870	0.938	52.322	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	194	GLU	-1	-0.805	-0.885	49.114	0.055	0.055	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.027	0.001	49.447	0.002	0.002	0.000	0.000	0.000	0.000
151	A	196	GLY	0	0.002	0.007	50.816	0.001	0.001	0.000	0.000	0.000	0.000
152	A	197	ARG	1	0.754	0.862	45.010	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.038	-0.002	45.694	0.002	0.002	0.000	0.000	0.000	0.000
154	A	199	GLY	0	0.032	0.032	46.670	0.003	0.003	0.000	0.000	0.000	0.000
155	A	200	TYR	0	-0.046	-0.082	48.814	0.002	0.002	0.000	0.000	0.000	0.000
156	A	201	PRO	0	-0.021	0.006	49.644	0.000	0.000	0.000	0.000	0.000	0.000
157	A	202	VAL	0	-0.030	0.000	48.594	0.003	0.003	0.000	0.000	0.000	0.000
158	A	203	LEU	0	0.005	0.002	47.312	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	204	LEU	0	0.008	0.018	49.797	0.001	0.001	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.786	0.868	44.291	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	206	ALA	0	0.071	0.014	50.466	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	207	ALA	0	-0.020	-0.004	48.967	0.003	0.003	0.000	0.000	0.000	0.000
163	A	208	ALA	0	-0.026	-0.017	48.752	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	209	GLY	0	0.048	0.020	45.928	0.003	0.003	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.021	0.029	45.675	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	211	GLY	0	-0.002	0.003	46.583	0.000	0.000	0.000	0.000	0.000	0.000
167	A	212	GLY	0	-0.025	-0.013	48.121	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	213	LYS	1	0.937	0.964	47.275	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	214	GLY	0	-0.012	0.001	49.255	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	215	MET	0	-0.024	-0.042	49.347	0.003	0.003	0.000	0.000	0.000	0.000
171	A	216	LYS	1	0.805	0.892	52.571	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	217	VAL	0	0.024	0.013	51.421	0.001	0.001	0.000	0.000	0.000	0.000
173	A	218	VAL	0	-0.022	0.003	53.384	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	GLU	-1	-0.885	-0.939	53.528	0.053	0.053	0.000	0.000	0.000	0.000
175	A	220	ARG	1	0.858	0.911	55.386	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	221	GLU	-1	-0.746	-0.839	57.703	0.041	0.041	0.000	0.000	0.000	0.000
177	A	222	ALA	0	-0.041	-0.033	58.806	0.000	0.000	0.000	0.000	0.000	0.000
178	A	223	GLU	-1	-0.839	-0.910	58.304	0.045	0.045	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.012	-0.010	55.617	0.000	0.000	0.000	0.000	0.000	0.000
180	A	225	ALA	0	-0.022	-0.005	59.141	0.000	0.000	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.763	-0.864	62.555	0.040	0.040	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.059	-0.015	57.236	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	LEU	0	0.037	0.016	56.676	0.001	0.001	0.000	0.000	0.000	0.000
184	A	229	SER	0	-0.026	0.002	59.395	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	SER	0	-0.038	-0.026	59.151	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	ALA	0	0.008	0.008	59.083	0.002	0.002	0.000	0.000	0.000	0.000
187	A	232	GLN	0	0.038	0.020	58.797	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	ARG	1	0.929	0.970	55.374	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	242	ALA	0	0.035	0.008	58.297	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	ARG	1	0.887	0.946	50.107	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	244	MET	0	-0.027	-0.017	53.174	0.003	0.003	0.000	0.000	0.000	0.000
192	A	245	LEU	0	-0.024	-0.009	46.667	0.001	0.001	0.000	0.000	0.000	0.000
193	A	246	VAL	0	0.005	-0.001	48.378	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	247	GLU	-1	-0.820	-0.898	43.593	0.084	0.084	0.000	0.000	0.000	0.000
195	A	248	LYS	1	0.869	0.936	43.117	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	249	TYR	0	0.002	0.020	44.683	0.004	0.004	0.000	0.000	0.000	0.000
197	A	250	LEU	0	-0.013	-0.014	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	251	LEU	0	-0.013	-0.002	44.800	0.000	0.000	0.000	0.000	0.000	0.000
199	A	252	LYS	1	0.864	0.901	44.576	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	253	PRO	0	0.009	0.019	40.222	0.001	0.001	0.000	0.000	0.000	0.000
201	A	254	ARG	1	0.915	0.957	36.837	-0.091	-0.091	0.000	0.000	0.000	0.000
202	A	255	HIS	0	-0.021	-0.004	30.523	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	256	VAL	0	0.031	0.002	30.957	0.000	0.000	0.000	0.000	0.000	0.000
204	A	257	GLU	-1	-0.710	-0.819	26.505	0.204	0.204	0.000	0.000	0.000	0.000
205	A	258	ILE	0	0.010	0.004	23.825	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	259	GLN	0	-0.007	0.010	19.144	0.006	0.006	0.000	0.000	0.000	0.000
207	A	260	VAL	0	0.012	0.009	18.699	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	261	PHE	0	-0.006	-0.021	11.899	0.040	0.040	0.000	0.000	0.000	0.000
209	A	262	ALA	0	0.028	0.023	14.343	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	263	ASP	-1	-0.696	-0.850	8.874	0.160	0.160	0.000	0.000	0.000	0.000
211	A	264	ARG	1	0.859	0.914	5.432	-1.327	-1.327	0.000	0.000	0.000	0.000
212	A	265	HIS	0	-0.093	-0.035	5.252	0.311	0.311	0.000	0.000	0.000	0.000
213	A	266	GLY	0	0.015	0.023	10.264	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	267	HIS	0	-0.093	-0.055	11.088	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	268	CYS	0	-0.044	-0.019	14.337	0.052	0.052	0.000	0.000	0.000	0.000
216	A	269	LEU	0	-0.040	-0.014	16.455	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	270	TYR	0	0.032	0.012	19.203	0.018	0.018	0.000	0.000	0.000	0.000
218	A	271	LEU	0	-0.015	0.002	16.480	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	272	ASN	0	-0.027	-0.039	21.110	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	273	GLU	-1	-0.786	-0.894	24.616	0.141	0.141	0.000	0.000	0.000	0.000
221	A	274	ARG	1	0.791	0.880	22.511	-0.222	-0.222	0.000	0.000	0.000	0.000
222	A	275	ASP	-1	-0.770	-0.846	28.986	0.105	0.105	0.000	0.000	0.000	0.000
223	A	276	CYS	0	-0.020	-0.008	30.509	0.009	0.009	0.000	0.000	0.000	0.000
224	A	277	SER	0	0.004	-0.032	33.293	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	278	ILE	0	-0.006	0.007	36.926	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	279	GLN	0	-0.032	-0.023	34.403	0.006	0.006	0.000	0.000	0.000	0.000
227	A	280	ARG	1	0.863	0.931	38.204	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	281	ARG	1	0.796	0.885	40.071	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	282	HIS	0	-0.010	0.009	38.131	0.003	0.003	0.000	0.000	0.000	0.000
230	A	283	GLN	0	0.045	0.004	34.902	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	284	LYS	1	0.759	0.883	28.958	-0.176	-0.176	0.000	0.000	0.000	0.000
232	A	285	VAL	0	0.008	0.009	34.190	0.001	0.001	0.000	0.000	0.000	0.000
233	A	286	VAL	0	0.012	0.003	34.457	0.000	0.000	0.000	0.000	0.000	0.000
234	A	287	GLU	-1	-0.772	-0.876	30.110	0.156	0.156	0.000	0.000	0.000	0.000
235	A	288	GLU	-1	-0.757	-0.854	30.884	0.104	0.104	0.000	0.000	0.000	0.000
236	A	289	ALA	0	0.003	0.020	27.348	0.004	0.004	0.000	0.000	0.000	0.000
237	A	290	PRO	0	0.066	0.032	29.400	0.000	0.000	0.000	0.000	0.000	0.000
238	A	291	ALA	0	0.002	-0.016	30.448	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	292	PRO	0	-0.059	-0.044	33.033	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	293	GLY	0	-0.006	0.018	36.217	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	294	LEU	0	-0.045	0.006	31.908	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	295	GLY	0	0.054	0.016	34.794	0.002	0.002	0.000	0.000	0.000	0.000
243	A	296	ALA	0	0.001	-0.015	32.449	0.004	0.004	0.000	0.000	0.000	0.000
244	A	297	GLU	-1	-0.814	-0.877	32.342	0.069	0.069	0.000	0.000	0.000	0.000
245	A	298	LEU	0	0.006	0.007	33.584	0.002	0.002	0.000	0.000	0.000	0.000
246	A	299	ARG	1	0.882	0.930	28.554	-0.105	-0.105	0.000	0.000	0.000	0.000
247	A	300	ARG	1	0.863	0.918	28.678	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	301	ALA	0	-0.007	0.008	29.161	0.004	0.004	0.000	0.000	0.000	0.000
249	A	302	MET	0	-0.016	-0.012	30.317	0.002	0.002	0.000	0.000	0.000	0.000
250	A	303	GLY	0	0.043	0.015	26.245	0.010	0.010	0.000	0.000	0.000	0.000
251	A	304	GLU	-1	-0.898	-0.977	25.314	0.101	0.101	0.000	0.000	0.000	0.000
252	A	305	ALA	0	-0.040	-0.012	26.480	0.003	0.003	0.000	0.000	0.000	0.000
253	A	306	ALA	0	0.025	0.000	24.707	0.006	0.006	0.000	0.000	0.000	0.000
254	A	307	VAL	0	-0.001	-0.002	20.697	0.014	0.014	0.000	0.000	0.000	0.000
255	A	308	ARG	1	0.845	0.927	22.343	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	309	ALA	0	0.015	0.005	24.433	0.004	0.004	0.000	0.000	0.000	0.000
257	A	310	ALA	0	-0.007	-0.007	19.574	0.011	0.011	0.000	0.000	0.000	0.000
258	A	311	GLN	0	0.004	-0.016	17.701	0.028	0.028	0.000	0.000	0.000	0.000
259	A	312	ALA	0	-0.032	-0.004	20.751	0.008	0.008	0.000	0.000	0.000	0.000
260	A	313	ILE	0	-0.046	-0.021	20.400	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	314	GLY	0	-0.012	0.005	17.674	0.024	0.024	0.000	0.000	0.000	0.000
262	A	315	TYR	0	-0.041	-0.064	16.234	0.047	0.047	0.000	0.000	0.000	0.000
263	A	316	VAL	0	-0.013	-0.019	10.560	0.007	0.007	0.000	0.000	0.000	0.000
264	A	317	GLY	0	0.013	0.013	11.918	0.057	0.057	0.000	0.000	0.000	0.000
265	A	318	ALA	0	0.011	0.009	13.893	-0.054	-0.054	0.000	0.000	0.000	0.000
266	A	319	GLY	0	0.023	0.028	16.246	0.010	0.010	0.000	0.000	0.000	0.000
267	A	320	THR	0	-0.107	-0.052	19.929	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	321	VAL	0	0.003	0.019	23.470	0.000	0.000	0.000	0.000	0.000	0.000
269	A	322	GLU	-1	-0.793	-0.893	26.366	0.166	0.166	0.000	0.000	0.000	0.000
270	A	323	PHE	0	0.000	-0.019	28.182	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	324	LEU	0	-0.006	-0.001	32.560	0.000	0.000	0.000	0.000	0.000	0.000
272	A	325	LEU	0	0.000	-0.003	35.352	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	326	ASP	-1	-0.765	-0.872	38.198	0.073	0.073	0.000	0.000	0.000	0.000
274	A	327	GLU	-1	-0.781	-0.880	41.819	0.063	0.063	0.000	0.000	0.000	0.000
275	A	328	ARG	1	0.729	0.857	44.113	-0.069	-0.069	0.000	0.000	0.000	0.000
276	A	329	GLY	0	0.015	0.015	40.389	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	330	GLN	0	-0.088	-0.041	39.131	0.003	0.003	0.000	0.000	0.000	0.000
278	A	331	PHE	0	0.022	-0.001	32.260	0.001	0.001	0.000	0.000	0.000	0.000
279	A	332	PHE	0	-0.023	-0.028	35.712	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	333	PHE	0	0.033	0.017	27.843	0.003	0.003	0.000	0.000	0.000	0.000
281	A	334	MET	0	-0.080	-0.035	32.166	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	335	GLU	-1	-0.784	-0.890	29.487	0.141	0.141	0.000	0.000	0.000	0.000
283	A	336	MET	0	-0.029	-0.016	21.287	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	337	ASN	0	-0.032	0.000	24.154	0.003	0.003	0.000	0.000	0.000	0.000
285	A	338	THR	0	-0.001	-0.010	20.534	0.008	0.008	0.000	0.000	0.000	0.000
286	A	339	ARG	1	0.757	0.857	18.792	-0.220	-0.220	0.000	0.000	0.000	0.000
287	A	340	LEU	0	-0.007	0.004	17.184	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	341	GLN	0	0.031	0.010	19.534	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	342	VAL	0	-0.012	0.004	22.557	0.018	0.018	0.000	0.000	0.000	0.000
290	A	343	GLU	-1	-0.753	-0.884	24.666	0.209	0.209	0.000	0.000	0.000	0.000
291	A	344	HIS	0	-0.067	-0.036	20.436	0.008	0.008	0.000	0.000	0.000	0.000
292	A	345	PRO	0	0.016	0.005	22.738	0.001	0.001	0.000	0.000	0.000	0.000
293	A	346	VAL	0	0.014	0.015	23.850	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	347	THR	0	0.046	0.026	21.368	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	348	GLU	-1	-0.769	-0.829	18.366	0.357	0.357	0.000	0.000	0.000	0.000
296	A	349	ALA	0	-0.035	-0.013	21.462	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	350	ILE	0	-0.040	-0.006	24.726	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	351	THR	0	-0.057	-0.058	20.412	0.000	0.000	0.000	0.000	0.000	0.000
299	A	352	GLY	0	0.026	0.014	20.795	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	353	LEU	0	-0.060	-0.024	15.621	0.024	0.024	0.000	0.000	0.000	0.000
301	A	354	ASP	-1	-0.747	-0.825	14.478	0.540	0.540	0.000	0.000	0.000	0.000
302	A	355	LEU	0	0.043	-0.001	13.857	0.080	0.080	0.000	0.000	0.000	0.000
303	A	356	VAL	0	0.009	0.011	13.707	0.051	0.051	0.000	0.000	0.000	0.000
304	A	357	ALA	0	-0.004	-0.008	10.864	0.151	0.151	0.000	0.000	0.000	0.000
305	A	358	TRP	0	0.015	-0.002	9.234	0.233	0.233	0.000	0.000	0.000	0.000
306	A	359	GLN	0	0.011	0.004	9.347	0.023	0.023	0.000	0.000	0.000	0.000
307	A	360	ILE	0	-0.008	-0.001	6.944	0.173	0.173	0.000	0.000	0.000	0.000
308	A	361	ARG	1	0.838	0.903	4.929	-0.594	-0.594	0.000	0.000	0.000	0.000
309	A	362	VAL	0	0.025	0.020	4.704	-0.463	-0.329	-0.001	-0.006	-0.127	0.000
310	A	363	ALA	0	-0.018	0.003	6.917	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	364	ARG	1	0.836	0.892	1.982	-14.173	-14.731	8.739	-2.542	-5.639	0.021
312	A	365	GLY	0	0.008	0.007	2.499	-4.614	-1.375	2.294	-2.413	-3.121	-0.024
313	A	366	GLU	-1	-0.795	-0.864	2.605	0.714	2.065	0.245	-0.376	-1.220	-0.005
314	A	367	ALA	0	-0.007	-0.003	4.578	0.258	0.321	-0.001	-0.013	-0.050	0.000
315	A	368	LEU	0	-0.032	-0.014	8.129	0.134	0.134	0.000	0.000	0.000	0.000
316	A	369	PRO	0	-0.069	-0.022	10.252	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	370	LEU	0	-0.042	-0.019	12.145	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	371	THR	0	-0.001	-0.025	15.839	0.002	0.002	0.000	0.000	0.000	0.000
319	A	372	GLN	0	0.074	0.023	18.347	0.027	0.027	0.000	0.000	0.000	0.000
320	A	373	GLU	-1	-0.895	-0.937	21.393	0.078	0.078	0.000	0.000	0.000	0.000
321	A	374	GLN	0	-0.034	-0.009	18.194	0.000	0.000	0.000	0.000	0.000	0.000
322	A	375	VAL	0	-0.006	0.013	19.529	0.017	0.017	0.000	0.000	0.000	0.000
323	A	376	PRO	0	-0.034	0.013	20.305	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	377	LEU	0	0.016	-0.003	23.262	0.010	0.010	0.000	0.000	0.000	0.000
325	A	378	ASN	0	-0.084	-0.040	26.302	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	379	GLY	0	0.043	0.021	28.370	0.008	0.008	0.000	0.000	0.000	0.000
327	A	380	HIS	0	-0.038	-0.034	30.964	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	381	ALA	0	-0.021	-0.010	28.401	0.000	0.000	0.000	0.000	0.000	0.000
329	A	382	ILE	0	-0.020	-0.008	30.463	0.000	0.000	0.000	0.000	0.000	0.000
330	A	383	GLU	-1	-0.801	-0.933	27.224	0.199	0.199	0.000	0.000	0.000	0.000
331	A	384	VAL	0	-0.003	0.005	31.345	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	385	ARG	1	0.811	0.895	28.812	-0.166	-0.166	0.000	0.000	0.000	0.000
333	A	386	LEU	0	0.013	0.017	33.287	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	387	TYR	0	-0.026	-0.046	32.486	0.006	0.006	0.000	0.000	0.000	0.000
335	A	388	ALA	0	-0.004	0.002	36.876	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	389	GLU	-1	-0.825	-0.905	39.098	0.109	0.109	0.000	0.000	0.000	0.000
337	A	390	ASP	-1	-0.816	-0.919	41.845	0.069	0.069	0.000	0.000	0.000	0.000
338	A	391	PRO	0	-0.033	-0.014	44.496	0.000	0.000	0.000	0.000	0.000	0.000
339	A	392	GLU	-1	-0.872	-0.941	46.304	0.058	0.058	0.000	0.000	0.000	0.000
340	A	393	GLY	0	0.011	0.015	48.356	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	394	ASP	-1	-0.877	-0.946	47.867	0.073	0.073	0.000	0.000	0.000	0.000
342	A	395	PHE	0	-0.029	-0.005	42.380	0.003	0.003	0.000	0.000	0.000	0.000
343	A	396	LEU	0	-0.021	-0.004	42.832	0.005	0.005	0.000	0.000	0.000	0.000
344	A	397	PRO	0	-0.024	-0.020	40.190	0.000	0.000	0.000	0.000	0.000	0.000
345	A	398	ALA	0	-0.065	-0.028	41.518	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	399	SER	0	-0.010	-0.008	39.682	0.000	0.000	0.000	0.000	0.000	0.000
347	A	400	GLY	0	0.025	0.012	41.055	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	401	ARG	1	0.811	0.904	40.791	-0.075	-0.075	0.000	0.000	0.000	0.000
349	A	402	LEU	0	0.010	0.008	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	403	MET	0	-0.033	-0.017	40.427	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	404	LEU	0	-0.019	-0.008	42.104	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	405	TYR	0	-0.114	-0.100	32.735	0.002	0.002	0.000	0.000	0.000	0.000
353	A	406	ARG	1	0.902	0.968	37.608	-0.072	-0.072	0.000	0.000	0.000	0.000
354	A	407	GLU	-1	-0.767	-0.849	31.671	0.139	0.139	0.000	0.000	0.000	0.000
355	A	408	ALA	0	-0.028	-0.007	35.499	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	409	ALA	0	0.014	0.020	34.504	0.006	0.006	0.000	0.000	0.000	0.000
357	A	410	ALA	0	0.025	0.008	31.081	0.003	0.003	0.000	0.000	0.000	0.000
358	A	411	GLY	0	0.028	-0.003	32.279	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	412	PRO	0	-0.039	-0.032	32.167	0.008	0.008	0.000	0.000	0.000	0.000
360	A	413	GLY	0	0.035	0.036	30.413	0.003	0.003	0.000	0.000	0.000	0.000
361	A	414	ARG	1	0.739	0.847	30.865	-0.090	-0.090	0.000	0.000	0.000	0.000
362	A	415	ARG	1	0.805	0.875	21.236	-0.253	-0.253	0.000	0.000	0.000	0.000
363	A	416	VAL	0	0.022	0.008	27.900	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	417	ASP	-1	-0.765	-0.845	23.652	0.267	0.267	0.000	0.000	0.000	0.000
365	A	418	SER	0	0.015	-0.014	26.613	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	419	GLY	0	-0.011	-0.017	26.990	0.013	0.013	0.000	0.000	0.000	0.000
367	A	420	VAL	0	-0.058	-0.011	28.556	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	421	ARG	1	0.825	0.888	31.248	-0.110	-0.110	0.000	0.000	0.000	0.000
369	A	422	GLU	-1	-0.764	-0.862	33.920	0.075	0.075	0.000	0.000	0.000	0.000
370	A	423	GLY	0	0.021	0.007	37.227	0.000	0.000	0.000	0.000	0.000	0.000
371	A	424	ASP	-1	-0.806	-0.878	33.376	0.115	0.115	0.000	0.000	0.000	0.000
372	A	425	GLU	-1	-0.841	-0.925	36.939	0.077	0.077	0.000	0.000	0.000	0.000
373	A	426	VAL	0	-0.019	-0.006	36.267	0.008	0.008	0.000	0.000	0.000	0.000
374	A	427	SER	0	0.038	0.019	35.960	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	428	PRO	0	0.047	0.031	37.717	0.005	0.005	0.000	0.000	0.000	0.000
376	A	429	PHE	0	-0.077	-0.076	35.970	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	430	TYR	0	-0.013	-0.035	31.961	0.005	0.005	0.000	0.000	0.000	0.000
378	A	431	ASP	-1	-0.799	-0.881	31.442	0.147	0.147	0.000	0.000	0.000	0.000
379	A	432	PRO	0	-0.011	0.004	33.133	0.004	0.004	0.000	0.000	0.000	0.000
380	A	433	MET	0	-0.037	-0.006	28.810	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	434	LEU	0	-0.043	-0.016	32.131	0.005	0.005	0.000	0.000	0.000	0.000
382	A	435	ALA	0	0.001	-0.023	30.122	0.008	0.008	0.000	0.000	0.000	0.000
383	A	436	LYS	1	0.815	0.932	24.596	-0.237	-0.237	0.000	0.000	0.000	0.000
384	A	437	LEU	0	-0.027	-0.007	29.735	0.004	0.004	0.000	0.000	0.000	0.000
385	A	438	ILE	0	0.004	-0.014	26.787	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	439	ALA	0	0.005	-0.002	30.390	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	440	TRP	0	0.020	0.015	27.835	0.003	0.003	0.000	0.000	0.000	0.000
388	A	441	GLY	0	-0.029	-0.031	30.804	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	442	GLU	-1	-0.907	-0.943	32.425	0.086	0.086	0.000	0.000	0.000	0.000
390	A	443	THR	0	-0.038	-0.024	33.991	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	444	ARG	1	0.808	0.859	35.758	-0.089	-0.089	0.000	0.000	0.000	0.000
392	A	445	GLU	-1	-0.748	-0.846	36.742	0.076	0.076	0.000	0.000	0.000	0.000
393	A	446	GLU	-1	-0.822	-0.881	35.559	0.087	0.087	0.000	0.000	0.000	0.000
394	A	447	ALA	0	0.021	0.015	33.704	0.001	0.001	0.000	0.000	0.000	0.000
395	A	448	ARG	1	0.794	0.853	35.412	-0.073	-0.073	0.000	0.000	0.000	0.000
396	A	449	GLN	0	-0.031	-0.026	38.160	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	450	ARG	1	0.797	0.888	33.905	-0.095	-0.095	0.000	0.000	0.000	0.000
398	A	451	LEU	0	0.036	0.014	33.457	0.000	0.000	0.000	0.000	0.000	0.000
399	A	452	LEU	0	-0.011	0.001	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	453	ALA	0	0.007	-0.005	39.501	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	454	MET	0	-0.052	-0.006	31.963	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	455	LEU	0	0.020	0.018	36.743	0.000	0.000	0.000	0.000	0.000	0.000
403	A	456	ALA	0	-0.020	0.006	39.497	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	457	GLU	-1	-0.792	-0.868	38.902	0.082	0.082	0.000	0.000	0.000	0.000
405	A	458	THR	0	-0.008	-0.006	37.140	0.001	0.001	0.000	0.000	0.000	0.000
406	A	459	SER	0	-0.054	-0.037	39.420	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	460	VAL	0	0.002	-0.002	38.750	0.003	0.003	0.000	0.000	0.000	0.000
408	A	461	GLY	0	0.039	0.016	41.516	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	462	GLY	0	-0.020	-0.013	43.236	0.002	0.002	0.000	0.000	0.000	0.000
410	A	463	LEU	0	-0.053	-0.009	39.534	0.001	0.001	0.000	0.000	0.000	0.000
411	A	464	ARG	1	0.883	0.938	44.106	-0.078	-0.078	0.000	0.000	0.000	0.000
412	A	465	THR	0	0.019	-0.019	39.571	0.004	0.004	0.000	0.000	0.000	0.000
413	A	466	ASN	0	0.014	0.015	37.264	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	467	LEU	0	0.040	0.019	39.236	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	468	ALA	0	0.009	0.009	41.364	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	469	PHE	0	0.048	0.017	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	470	LEU	0	-0.012	-0.002	37.494	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	471	ARG	1	0.796	0.872	40.983	-0.077	-0.077	0.000	0.000	0.000	0.000
419	A	472	ARG	1	0.835	0.918	42.965	-0.069	-0.069	0.000	0.000	0.000	0.000
420	A	473	ILE	0	-0.002	0.001	40.305	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	474	LEU	0	-0.010	-0.002	37.470	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	475	GLY	0	0.000	-0.001	41.473	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	476	HIS	0	-0.040	-0.018	44.633	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	477	PRO	0	0.002	-0.006	45.290	0.002	0.002	0.000	0.000	0.000	0.000
425	A	478	ALA	0	0.074	0.039	46.402	0.001	0.001	0.000	0.000	0.000	0.000
426	A	479	PHE	0	-0.019	-0.002	37.004	0.002	0.002	0.000	0.000	0.000	0.000
427	A	480	ALA	0	-0.007	0.004	41.537	0.003	0.003	0.000	0.000	0.000	0.000
428	A	481	ALA	0	-0.036	-0.021	42.665	0.001	0.001	0.000	0.000	0.000	0.000
429	A	482	ALA	0	-0.009	0.000	39.826	0.000	0.000	0.000	0.000	0.000	0.000
430	A	483	GLU	-1	-0.927	-0.957	41.646	0.064	0.064	0.000	0.000	0.000	0.000
431	A	484	LEU	0	-0.077	-0.046	37.450	0.000	0.000	0.000	0.000	0.000	0.000
432	A	485	ASP	-1	-0.789	-0.894	40.594	0.077	0.077	0.000	0.000	0.000	0.000
433	A	486	THR	0	-0.040	-0.037	38.233	0.000	0.000	0.000	0.000	0.000	0.000
434	A	487	GLY	0	-0.025	0.006	40.768	0.000	0.000	0.000	0.000	0.000	0.000
435	A	488	PHE	0	-0.027	-0.017	42.032	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	489	ILE	0	-0.005	-0.014	41.473	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	490	ALA	0	-0.014	-0.007	44.153	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	491	ARG	1	0.790	0.877	45.485	-0.074	-0.074	0.000	0.000	0.000	0.000
439	A	492	HIS	0	0.042	0.018	45.668	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	493	GLN	0	-0.032	-0.014	48.176	0.001	0.001	0.000	0.000	0.000	0.000
441	A	494	ASP	-1	-0.882	-0.945	49.101	0.058	0.058	0.000	0.000	0.000	0.000
442	A	495	ASP	-1	-0.845	-0.907	49.491	0.059	0.059	0.000	0.000	0.000	0.000
443	A	496	LEU	0	-0.081	-0.041	44.562	0.001	0.001	0.000	0.000	0.000	0.000
444	A	497	LEU	0	-0.083	-0.035	46.386	0.003	0.003	0.000	0.000	0.000	0.000
445	A	498	PRO	0	0.015	0.013	49.934	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	499	ALA	0	0.056	0.050	52.888	0.001	0.001	0.000	0.000	0.000	0.000
447	A	500	PRO	0	-0.054	-0.028	54.455	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	501	GLN	0	-0.003	-0.017	56.348	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	503	ALA	0	-0.012	-0.002	59.604	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	504	LEU	0	-0.002	0.011	56.157	0.000	0.000	0.000	0.000	0.000	0.000
451	A	505	PRO	0	0.017	0.011	59.873	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	506	GLU	-1	-0.883	-0.967	62.323	0.035	0.035	0.000	0.000	0.000	0.000
453	A	507	HIS	0	-0.027	-0.018	59.748	0.001	0.001	0.000	0.000	0.000	0.000
454	A	508	PHE	0	0.056	0.023	55.188	0.000	0.000	0.000	0.000	0.000	0.000
455	A	509	TRP	0	0.035	0.009	59.382	0.000	0.000	0.000	0.000	0.000	0.000
456	A	510	GLN	0	0.013	-0.003	61.553	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	511	ALA	0	-0.022	-0.001	57.170	0.000	0.000	0.000	0.000	0.000	0.000
458	A	512	ALA	0	0.029	0.008	56.686	0.001	0.001	0.000	0.000	0.000	0.000
459	A	513	ALA	0	0.002	0.000	57.759	0.000	0.000	0.000	0.000	0.000	0.000
460	A	514	GLU	-1	-0.813	-0.902	59.426	0.032	0.032	0.000	0.000	0.000	0.000
461	A	515	ALA	0	-0.002	0.000	54.207	0.000	0.000	0.000	0.000	0.000	0.000
462	A	516	TRP	0	-0.006	-0.009	54.939	0.001	0.001	0.000	0.000	0.000	0.000
463	A	517	LEU	0	-0.017	0.003	57.198	0.000	0.000	0.000	0.000	0.000	0.000
464	A	518	GLN	0	-0.078	-0.061	56.783	0.000	0.000	0.000	0.000	0.000	0.000
465	A	519	SER	0	-0.060	-0.030	53.104	0.001	0.001	0.000	0.000	0.000	0.000
466	A	520	GLU	-1	-0.837	-0.902	54.656	0.038	0.038	0.000	0.000	0.000	0.000
467	A	521	PRO	0	-0.054	-0.032	55.631	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	522	GLY	0	0.061	0.016	58.611	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	523	HIS	0	-0.035	-0.001	59.747	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	524	ARG	1	0.925	0.967	58.362	-0.026	-0.026	0.000	0.000	0.000	0.000
471	A	525	ARG	1	0.847	0.914	60.596	-0.021	-0.021	0.000	0.000	0.000	0.000
472	A	526	ASP	-1	-0.868	-0.939	59.739	0.022	0.022	0.000	0.000	0.000	0.000
473	A	531	ASP	-1	-0.853	-0.914	62.712	0.019	0.019	0.000	0.000	0.000	0.000
474	A	532	ASP	-1	-0.886	-0.930	65.543	0.018	0.018	0.000	0.000	0.000	0.000
475	A	533	PRO	0	0.006	0.010	61.258	0.001	0.001	0.000	0.000	0.000	0.000
476	A	534	HIS	0	-0.039	-0.027	60.528	0.002	0.002	0.000	0.000	0.000	0.000
477	A	535	SER	0	0.012	0.005	64.360	0.000	0.000	0.000	0.000	0.000	0.000
478	A	536	PRO	0	-0.045	-0.027	66.140	0.001	0.001	0.000	0.000	0.000	0.000
479	A	537	TRP	0	0.008	-0.011	68.180	0.001	0.001	0.000	0.000	0.000	0.000
480	A	538	SER	0	-0.046	-0.020	62.590	0.000	0.000	0.000	0.000	0.000	0.000
481	A	539	ARG	1	0.769	0.870	62.843	-0.023	-0.023	0.000	0.000	0.000	0.000
482	A	540	ASN	0	0.046	0.024	59.243	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	541	ASP	-1	-0.747	-0.860	63.596	0.025	0.025	0.000	0.000	0.000	0.000
484	A	542	GLY	0	0.092	0.056	65.527	0.000	0.000	0.000	0.000	0.000	0.000
485	A	543	TRP	0	-0.043	-0.017	68.404	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	544	ARG	1	0.828	0.906	70.984	-0.024	-0.024	0.000	0.000	0.000	0.000
487	A	545	SER	0	-0.014	-0.005	74.880	0.000	0.000	0.000	0.000	0.000	0.000
488	A	546	ALA	0	-0.029	-0.015	77.964	0.000	0.000	0.000	0.000	0.000	0.000
489	A	547	LEU	0	-0.016	-0.001	77.657	0.000	0.000	0.000	0.000	0.000	0.000
490	A	548	ALA	0	-0.001	-0.004	73.370	0.000	0.000	0.000	0.000	0.000	0.000
491	A	549	ARG	1	0.829	0.908	67.646	-0.025	-0.025	0.000	0.000	0.000	0.000
492	A	550	GLU	-1	-0.853	-0.930	70.666	0.023	0.023	0.000	0.000	0.000	0.000
493	A	551	SER	0	-0.011	0.000	65.630	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	552	ASP	-1	-0.768	-0.851	66.593	0.028	0.028	0.000	0.000	0.000	0.000
495	A	553	LEU	0	-0.004	-0.003	61.657	0.000	0.000	0.000	0.000	0.000	0.000
496	A	554	MET	0	-0.011	0.003	65.103	0.000	0.000	0.000	0.000	0.000	0.000
497	A	555	LEU	0	0.007	0.016	59.387	0.001	0.001	0.000	0.000	0.000	0.000
498	A	556	ARG	1	0.841	0.904	56.739	-0.047	-0.047	0.000	0.000	0.000	0.000
499	A	557	CYS	0	-0.064	-0.031	54.997	0.002	0.002	0.000	0.000	0.000	0.000
500	A	558	ARG	1	0.872	0.925	51.263	-0.058	-0.058	0.000	0.000	0.000	0.000
501	A	559	ASP	-1	-0.888	-0.943	55.969	0.048	0.048	0.000	0.000	0.000	0.000
502	A	560	GLU	-1	-0.797	-0.860	59.335	0.036	0.036	0.000	0.000	0.000	0.000
503	A	561	ARG	1	0.766	0.821	60.936	-0.036	-0.036	0.000	0.000	0.000	0.000
504	A	562	ARG	1	0.845	0.921	63.483	-0.037	-0.037	0.000	0.000	0.000	0.000
505	A	563	CYS	0	0.016	0.004	65.079	0.000	0.000	0.000	0.000	0.000	0.000
506	A	564	VAL	0	0.011	0.024	63.102	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	565	ARG	1	0.804	0.878	66.399	-0.028	-0.028	0.000	0.000	0.000	0.000
508	A	566	LEU	0	0.019	0.028	62.829	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	567	ARG	1	0.808	0.873	67.312	-0.026	-0.026	0.000	0.000	0.000	0.000
510	A	568	HIS	0	0.009	-0.011	64.778	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	569	ALA	0	-0.004	-0.004	70.121	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	570	SER	0	-0.016	0.001	68.471	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	571	PRO	0	-0.030	-0.010	66.338	0.001	0.001	0.000	0.000	0.000	0.000
514	A	586	SER	0	-0.012	-0.026	63.678	0.000	0.000	0.000	0.000	0.000	0.000
515	A	587	GLN	0	0.017	0.022	62.956	0.000	0.000	0.000	0.000	0.000	0.000
516	A	588	TYR	0	0.043	0.000	57.857	0.001	0.001	0.000	0.000	0.000	0.000
517	A	589	ARG	1	0.803	0.903	52.566	-0.039	-0.039	0.000	0.000	0.000	0.000
518	A	590	LEU	0	0.046	0.036	51.451	0.001	0.001	0.000	0.000	0.000	0.000
519	A	591	ASP	-1	-0.802	-0.872	49.981	0.042	0.042	0.000	0.000	0.000	0.000
520	A	592	GLY	0	0.016	0.005	46.601	0.002	0.002	0.000	0.000	0.000	0.000
521	A	596	ASP	-1	-0.776	-0.883	43.679	0.063	0.063	0.000	0.000	0.000	0.000
522	A	597	ASP	-1	-0.828	-0.888	46.170	0.060	0.060	0.000	0.000	0.000	0.000
523	A	598	LEU	0	-0.003	0.008	48.940	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	599	VAL	0	-0.052	-0.031	52.396	0.001	0.001	0.000	0.000	0.000	0.000
525	A	600	SER	0	-0.008	-0.008	54.501	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	601	ARG	1	0.911	0.928	57.696	-0.031	-0.031	0.000	0.000	0.000	0.000
527	A	602	VAL	0	0.029	0.019	59.996	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	603	ASP	-1	-0.890	-0.941	62.415	0.031	0.031	0.000	0.000	0.000	0.000
529	A	604	GLY	0	-0.006	0.001	63.488	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	605	VAL	0	-0.047	-0.027	58.142	0.001	0.001	0.000	0.000	0.000	0.000
531	A	606	THR	0	-0.063	-0.030	55.911	0.000	0.000	0.000	0.000	0.000	0.000
532	A	607	ARG	1	0.976	0.991	53.699	-0.042	-0.042	0.000	0.000	0.000	0.000
533	A	608	ARG	1	0.745	0.840	48.055	-0.051	-0.051	0.000	0.000	0.000	0.000
534	A	609	SER	0	-0.008	0.016	49.140	0.000	0.000	0.000	0.000	0.000	0.000
535	A	610	ALA	0	0.034	0.012	45.858	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	611	ALA	0	-0.035	-0.039	47.787	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	612	LEU	0	0.007	0.024	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	613	ARG	1	0.827	0.901	47.435	-0.044	-0.044	0.000	0.000	0.000	0.000
539	A	614	ARG	1	0.791	0.866	41.629	-0.067	-0.067	0.000	0.000	0.000	0.000
540	A	615	GLY	0	0.017	0.014	47.328	0.000	0.000	0.000	0.000	0.000	0.000
541	A	616	ARG	1	0.841	0.904	49.372	-0.046	-0.046	0.000	0.000	0.000	0.000
542	A	617	GLN	0	-0.041	-0.020	49.947	0.001	0.001	0.000	0.000	0.000	0.000
543	A	618	LEU	0	0.006	0.006	50.402	0.001	0.001	0.000	0.000	0.000	0.000
544	A	619	PHE	0	0.013	0.000	47.077	0.000	0.000	0.000	0.000	0.000	0.000
545	A	620	LEU	0	-0.012	0.007	48.911	0.001	0.001	0.000	0.000	0.000	0.000
546	A	621	GLU	-1	-0.875	-0.935	46.996	0.063	0.063	0.000	0.000	0.000	0.000
547	A	622	TRP	0	0.005	-0.016	49.505	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	623	GLU	-1	-0.922	-0.957	51.496	0.051	0.051	0.000	0.000	0.000	0.000
549	A	624	GLY	0	0.028	0.029	47.855	0.001	0.001	0.000	0.000	0.000	0.000
550	A	625	GLU	-1	-0.824	-0.891	47.118	0.067	0.067	0.000	0.000	0.000	0.000
551	A	626	LEU	0	-0.016	-0.007	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	627	LEU	0	-0.038	-0.025	48.633	0.000	0.000	0.000	0.000	0.000	0.000
553	A	628	ALA	0	0.024	0.022	50.205	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	629	ILE	0	0.001	0.005	51.741	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	630	GLU	-1	-0.759	-0.865	54.175	0.048	0.048	0.000	0.000	0.000	0.000
556	A	631	ALA	0	0.021	0.017	56.498	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	632	VAL	0	-0.045	-0.030	59.652	0.001	0.001	0.000	0.000	0.000	0.000
558	A	633	ASP	-1	-0.843	-0.922	61.222	0.034	0.034	0.000	0.000	0.000	0.000
559	A	634	PRO	0	-0.025	-0.032	63.187	0.000	0.000	0.000	0.000	0.000	0.000
560	A	635	ILE	0	-0.033	0.008	65.439	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	636	ALA	0	0.028	0.005	61.437	0.000	0.000	0.000	0.000	0.000	0.000
562	A	637	GLU	-1	-0.855	-0.890	63.491	0.036	0.036	0.000	0.000	0.000	0.000
563	A	638	ALA	0	-0.058	-0.016	64.760	0.000	0.000	0.000	0.000	0.000	0.000
564	A	639	GLU	-1	-1.019	-1.004	65.020	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:TYR)