FMO DATABASE

FMODB ID: VQ641

Calculation Name: 2UZX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UZX

Chain ID: B

ChEMBL ID:

UniProt ID: P0DQD2

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	560
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11745961.971159
FMO2-HF: Nuclear repulsion	11517492.789817
FMO2-HF: Total energy	-228469.181342
FMO2-MP2: Total energy	-229123.848637

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(B:42:GLN)

Summations of interaction energy for fragment #1(B:42:GLN)

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.
-0.688	2.362	-0.017	-1.419	-1.613	0.003

Interaction energy analysis for fragmet #1(B:42:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.003

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	B	44	PRO	0	0.047	0.028	3.872	-0.345	2.038	-0.020	-1.350	-1.013	0.003
4	B	45	ASN	0	-0.067	-0.041	4.553	0.005	0.203	-0.001	-0.009	-0.187	0.000
5	B	46	PHE	0	0.077	0.051	7.764	-0.145	-0.145	0.000	0.000	0.000	0.000
6	B	47	THR	0	-0.031	-0.029	10.352	0.061	0.061	0.000	0.000	0.000	0.000
7	B	48	ALA	0	0.026	0.033	12.796	-0.044	-0.044	0.000	0.000	0.000	0.000
8	B	49	GLU	-1	-0.850	-0.903	16.635	0.296	0.296	0.000	0.000	0.000	0.000
9	B	50	THR	0	-0.085	-0.069	19.508	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	51	PRO	0	0.003	-0.017	18.144	0.043	0.043	0.000	0.000	0.000	0.000
11	B	52	ILE	0	0.012	0.015	15.797	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	53	GLN	0	-0.032	-0.022	18.944	-0.034	-0.034	0.000	0.000	0.000	0.000
13	B	54	ASN	0	-0.038	-0.012	21.545	-0.027	-0.027	0.000	0.000	0.000	0.000
14	B	55	VAL	0	-0.006	-0.011	16.941	0.033	0.033	0.000	0.000	0.000	0.000
15	B	56	ILE	0	-0.005	0.009	20.204	-0.025	-0.025	0.000	0.000	0.000	0.000
16	B	57	LEU	0	-0.029	-0.016	19.322	0.032	0.032	0.000	0.000	0.000	0.000
17	B	58	HIS	0	0.023	0.011	21.837	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	59	GLU	-1	-0.900	-0.949	23.884	0.125	0.125	0.000	0.000	0.000	0.000
19	B	60	HIS	0	-0.064	-0.037	20.729	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	61	HIS	0	0.027	0.027	19.850	0.040	0.040	0.000	0.000	0.000	0.000
21	B	62	ILE	0	-0.027	-0.016	15.812	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	63	PHE	0	0.039	0.018	19.152	0.009	0.009	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.025	-0.023	15.940	0.012	0.012	0.000	0.000	0.000	0.000
24	B	65	GLY	0	0.043	0.020	20.172	-0.016	-0.016	0.000	0.000	0.000	0.000
25	B	66	ALA	0	-0.013	-0.016	20.286	0.014	0.014	0.000	0.000	0.000	0.000
26	B	67	THR	0	0.008	-0.003	22.154	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	68	ASN	0	-0.068	-0.032	24.216	0.009	0.009	0.000	0.000	0.000	0.000
28	B	69	TYR	0	-0.022	-0.036	22.864	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	70	ILE	0	0.001	0.022	23.579	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	71	TYR	0	-0.020	-0.020	19.118	0.020	0.020	0.000	0.000	0.000	0.000
31	B	72	VAL	0	0.049	0.032	20.590	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	73	LEU	0	-0.032	-0.013	13.854	0.023	0.023	0.000	0.000	0.000	0.000
33	B	74	ASN	0	0.041	0.010	15.236	-0.057	-0.057	0.000	0.000	0.000	0.000
34	B	75	GLU	-1	-0.790	-0.861	15.076	0.240	0.240	0.000	0.000	0.000	0.000
35	B	76	GLU	-1	-0.989	-0.982	14.100	0.203	0.203	0.000	0.000	0.000	0.000
36	B	77	ASP	-1	-0.827	-0.921	10.597	0.359	0.359	0.000	0.000	0.000	0.000
37	B	78	LEU	0	-0.053	-0.015	9.901	0.149	0.149	0.000	0.000	0.000	0.000
38	B	79	GLN	0	-0.009	0.001	12.357	0.098	0.098	0.000	0.000	0.000	0.000
39	B	80	LYS	1	0.788	0.875	13.711	-0.404	-0.404	0.000	0.000	0.000	0.000
40	B	81	VAL	0	-0.027	-0.008	16.576	-0.014	-0.014	0.000	0.000	0.000	0.000
41	B	82	ALA	0	0.038	0.021	19.939	-0.021	-0.021	0.000	0.000	0.000	0.000
42	B	83	GLU	-1	-0.845	-0.925	21.409	0.336	0.336	0.000	0.000	0.000	0.000
43	B	84	TYR	0	0.047	0.036	23.640	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	85	LYS	1	0.895	0.943	26.043	-0.200	-0.200	0.000	0.000	0.000	0.000
45	B	86	THR	0	0.019	0.004	27.644	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	87	GLY	0	0.013	0.013	28.713	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	88	PRO	0	-0.001	0.002	29.392	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	89	VAL	0	-0.014	0.007	31.710	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	90	LEU	0	-0.004	-0.007	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	91	GLU	-1	-0.808	-0.883	38.381	0.070	0.070	0.000	0.000	0.000	0.000
51	B	111	VAL	0	-0.019	-0.028	38.976	0.000	0.000	0.000	0.000	0.000	0.000
52	B	112	TRP	0	-0.036	-0.029	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	113	LYS	1	0.793	0.896	33.795	-0.080	-0.080	0.000	0.000	0.000	0.000
54	B	114	ASP	-1	-0.834	-0.907	28.299	0.142	0.142	0.000	0.000	0.000	0.000
55	B	115	ASN	0	-0.008	-0.014	29.550	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	116	ILE	0	-0.011	0.002	25.679	0.016	0.016	0.000	0.000	0.000	0.000
57	B	117	ASN	0	0.034	0.029	24.724	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	118	MET	0	-0.023	-0.009	26.269	0.002	0.002	0.000	0.000	0.000	0.000
59	B	119	ALA	0	0.011	0.002	27.577	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	120	LEU	0	-0.025	-0.005	23.916	0.008	0.008	0.000	0.000	0.000	0.000
61	B	121	VAL	0	-0.008	-0.003	27.527	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	122	VAL	0	0.007	0.013	27.040	0.000	0.000	0.000	0.000	0.000	0.000
63	B	123	ASP	-1	-0.894	-0.952	29.871	0.070	0.070	0.000	0.000	0.000	0.000
64	B	124	THR	0	0.033	0.005	32.222	0.004	0.004	0.000	0.000	0.000	0.000
65	B	125	TYR	0	-0.112	-0.031	35.103	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	126	TYR	0	-0.049	-0.040	38.536	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	127	ASP	-1	-0.747	-0.884	37.929	0.074	0.074	0.000	0.000	0.000	0.000
68	B	128	ASP	-1	-0.917	-0.942	32.394	0.096	0.096	0.000	0.000	0.000	0.000
69	B	129	GLN	0	-0.038	-0.011	32.302	0.002	0.002	0.000	0.000	0.000	0.000
70	B	130	LEU	0	0.002	0.008	26.513	0.000	0.000	0.000	0.000	0.000	0.000
71	B	131	ILE	0	0.004	0.002	30.308	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	132	SER	0	-0.009	-0.012	28.965	0.011	0.011	0.000	0.000	0.000	0.000
73	B	133	CYS	0	-0.075	-0.040	30.118	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	134	GLY	0	0.047	0.029	30.023	0.010	0.010	0.000	0.000	0.000	0.000
75	B	135	SER	0	-0.009	-0.044	30.007	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	136	VAL	0	-0.037	-0.011	32.657	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	137	ASN	0	0.004	0.007	34.978	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	138	ARG	1	0.789	0.861	38.071	-0.050	-0.050	0.000	0.000	0.000	0.000
79	B	139	GLY	0	0.044	0.033	35.179	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	140	THR	0	0.002	0.005	36.254	0.001	0.001	0.000	0.000	0.000	0.000
81	B	142	GLN	0	0.056	0.016	31.644	0.004	0.004	0.000	0.000	0.000	0.000
82	B	143	ARG	1	0.807	0.901	33.634	-0.079	-0.079	0.000	0.000	0.000	0.000
83	B	144	HIS	0	0.007	0.004	30.507	0.001	0.001	0.000	0.000	0.000	0.000
84	B	145	VAL	0	0.040	0.019	31.839	0.003	0.003	0.000	0.000	0.000	0.000
85	B	146	PHE	0	0.003	-0.010	28.397	0.009	0.009	0.000	0.000	0.000	0.000
86	B	147	PRO	0	-0.013	0.007	30.965	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	148	HIS	0	-0.008	-0.006	33.015	0.006	0.006	0.000	0.000	0.000	0.000
88	B	149	ASN	0	-0.012	-0.015	30.300	0.001	0.001	0.000	0.000	0.000	0.000
89	B	150	HIS	0	0.008	-0.018	27.510	0.014	0.014	0.000	0.000	0.000	0.000
90	B	151	THR	0	-0.006	-0.021	22.766	0.003	0.003	0.000	0.000	0.000	0.000
91	B	152	ALA	0	-0.049	-0.018	24.182	0.016	0.016	0.000	0.000	0.000	0.000
92	B	153	ASP	-1	-0.895	-0.937	25.510	0.146	0.146	0.000	0.000	0.000	0.000
93	B	154	ILE	0	-0.033	-0.011	25.304	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	155	GLN	0	-0.032	-0.041	25.768	0.021	0.021	0.000	0.000	0.000	0.000
95	B	156	SER	0	0.014	0.017	29.743	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	157	GLU	-1	-0.887	-0.924	32.130	0.088	0.088	0.000	0.000	0.000	0.000
97	B	158	VAL	0	-0.033	-0.014	32.383	0.002	0.002	0.000	0.000	0.000	0.000
98	B	159	HIS	0	-0.029	-0.014	35.366	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	160	CYS	0	-0.039	-0.038	36.896	0.007	0.007	0.000	0.000	0.000	0.000
100	B	161	ILE	0	-0.020	0.014	37.770	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	162	PHE	0	-0.026	-0.036	40.611	0.000	0.000	0.000	0.000	0.000	0.000
102	B	163	SER	0	0.007	0.034	43.331	0.000	0.000	0.000	0.000	0.000	0.000
103	B	164	PRO	0	-0.041	-0.015	47.133	0.000	0.000	0.000	0.000	0.000	0.000
104	B	165	GLN	0	-0.071	-0.055	48.910	0.000	0.000	0.000	0.000	0.000	0.000
105	B	166	ILE	0	-0.020	-0.008	52.312	0.000	0.000	0.000	0.000	0.000	0.000
106	B	167	GLU	-1	-0.927	-0.969	49.127	0.039	0.039	0.000	0.000	0.000	0.000
107	B	168	GLU	-1	-0.850	-0.938	51.587	0.039	0.039	0.000	0.000	0.000	0.000
108	B	169	PRO	0	-0.028	-0.009	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	170	SER	0	-0.022	-0.009	51.212	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	171	GLN	0	0.009	-0.011	48.440	0.001	0.001	0.000	0.000	0.000	0.000
111	B	172	CYS	0	0.014	0.021	40.221	0.007	0.007	0.000	0.000	0.000	0.000
112	B	173	PRO	0	-0.028	0.008	43.809	0.002	0.002	0.000	0.000	0.000	0.000
113	B	174	ASP	-1	-0.777	-0.900	41.542	0.061	0.061	0.000	0.000	0.000	0.000
114	B	176	VAL	0	-0.032	-0.011	36.124	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	177	VAL	0	-0.016	-0.013	31.958	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	178	SER	0	0.021	-0.004	35.075	0.002	0.002	0.000	0.000	0.000	0.000
117	B	179	ALA	0	0.020	-0.007	32.025	0.003	0.003	0.000	0.000	0.000	0.000
118	B	180	LEU	0	-0.051	-0.005	31.349	0.002	0.002	0.000	0.000	0.000	0.000
119	B	181	GLY	0	-0.030	-0.019	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	182	ALA	0	-0.002	0.007	29.957	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	183	LYS	1	0.819	0.910	24.611	-0.091	-0.091	0.000	0.000	0.000	0.000
122	B	184	VAL	0	0.038	0.013	30.278	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	185	LEU	0	-0.036	-0.003	30.630	0.005	0.005	0.000	0.000	0.000	0.000
124	B	186	SER	0	0.028	0.011	32.876	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	187	SER	0	-0.015	-0.034	34.263	0.000	0.000	0.000	0.000	0.000	0.000
126	B	188	VAL	0	0.016	0.019	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	189	LYS	1	0.768	0.882	38.584	-0.043	-0.043	0.000	0.000	0.000	0.000
128	B	190	ASP	-1	-0.850	-0.923	43.001	0.033	0.033	0.000	0.000	0.000	0.000
129	B	191	ARG	1	0.907	0.937	45.026	-0.034	-0.034	0.000	0.000	0.000	0.000
130	B	192	PHE	0	-0.016	0.005	43.605	0.001	0.001	0.000	0.000	0.000	0.000
131	B	193	ILE	0	0.060	0.039	37.246	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	194	ASN	0	-0.047	-0.013	40.099	0.000	0.000	0.000	0.000	0.000	0.000
133	B	195	PHE	0	0.076	0.026	33.923	0.002	0.002	0.000	0.000	0.000	0.000
134	B	196	PHE	0	-0.049	-0.035	36.298	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	197	VAL	0	-0.016	-0.009	34.838	0.005	0.005	0.000	0.000	0.000	0.000
136	B	198	GLY	0	0.027	0.027	34.749	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	199	ASN	0	-0.037	-0.032	34.200	0.011	0.011	0.000	0.000	0.000	0.000
138	B	200	THR	0	-0.004	-0.017	33.008	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	201	ILE	0	-0.040	-0.016	35.631	0.005	0.005	0.000	0.000	0.000	0.000
140	B	202	ASN	0	-0.031	-0.027	38.867	0.000	0.000	0.000	0.000	0.000	0.000
141	B	203	SER	0	-0.024	-0.032	41.153	0.002	0.002	0.000	0.000	0.000	0.000
142	B	204	SER	0	-0.053	-0.030	42.435	0.003	0.003	0.000	0.000	0.000	0.000
143	B	205	TYR	0	0.014	-0.030	45.069	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	206	PHE	0	0.025	0.023	38.900	0.003	0.003	0.000	0.000	0.000	0.000
145	B	207	PRO	0	-0.074	-0.037	45.130	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	208	ASP	-1	-0.804	-0.873	46.296	0.043	0.043	0.000	0.000	0.000	0.000
147	B	209	HIS	0	0.000	0.002	43.655	0.002	0.002	0.000	0.000	0.000	0.000
148	B	210	PRO	0	-0.025	-0.015	45.192	0.001	0.001	0.000	0.000	0.000	0.000
149	B	211	LEU	0	0.022	0.046	38.154	0.003	0.003	0.000	0.000	0.000	0.000
150	B	212	HIS	0	-0.021	-0.015	41.969	0.000	0.000	0.000	0.000	0.000	0.000
151	B	213	SER	0	-0.026	-0.007	39.216	0.003	0.003	0.000	0.000	0.000	0.000
152	B	214	ILE	0	0.012	0.003	38.416	0.002	0.002	0.000	0.000	0.000	0.000
153	B	215	SER	0	0.002	0.010	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	216	VAL	0	-0.027	-0.009	39.876	0.003	0.003	0.000	0.000	0.000	0.000
155	B	217	ARG	1	0.871	0.937	39.448	-0.056	-0.056	0.000	0.000	0.000	0.000
156	B	218	ARG	1	0.844	0.932	41.064	-0.037	-0.037	0.000	0.000	0.000	0.000
157	B	219	LEU	0	-0.002	0.010	38.709	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	220	LYS	1	0.843	0.909	42.196	-0.055	-0.055	0.000	0.000	0.000	0.000
159	B	221	GLU	-1	-0.829	-0.923	43.697	0.051	0.051	0.000	0.000	0.000	0.000
160	B	222	THR	0	-0.069	-0.059	44.695	0.003	0.003	0.000	0.000	0.000	0.000
161	B	223	LYS	1	0.761	0.876	40.136	-0.067	-0.067	0.000	0.000	0.000	0.000
162	B	224	ASP	-1	-0.790	-0.869	41.500	0.060	0.060	0.000	0.000	0.000	0.000
163	B	225	GLY	0	0.068	0.017	42.275	0.002	0.002	0.000	0.000	0.000	0.000
164	B	226	PHE	0	-0.068	-0.027	37.361	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	227	MET	0	0.018	0.008	43.598	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	228	PHE	0	0.042	0.028	43.415	0.001	0.001	0.000	0.000	0.000	0.000
167	B	229	LEU	0	-0.037	-0.026	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	230	THR	0	-0.010	-0.012	49.879	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	231	ASP	-1	-0.817	-0.875	50.051	0.024	0.024	0.000	0.000	0.000	0.000
170	B	232	GLN	0	0.015	0.027	49.768	0.000	0.000	0.000	0.000	0.000	0.000
171	B	233	SER	0	-0.040	-0.020	46.258	0.001	0.001	0.000	0.000	0.000	0.000
172	B	234	TYR	0	0.016	-0.038	44.355	0.004	0.004	0.000	0.000	0.000	0.000
173	B	235	ILE	0	-0.055	-0.026	43.405	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	236	ASP	-1	-0.787	-0.878	43.189	0.033	0.033	0.000	0.000	0.000	0.000
175	B	237	VAL	0	-0.017	0.000	41.648	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	238	LEU	0	0.019	0.018	44.862	0.002	0.002	0.000	0.000	0.000	0.000
177	B	239	PRO	0	-0.009	-0.014	47.333	0.000	0.000	0.000	0.000	0.000	0.000
178	B	240	GLU	-1	-0.885	-0.941	48.370	0.012	0.012	0.000	0.000	0.000	0.000
179	B	241	PHE	0	-0.036	-0.045	45.581	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	242	ARG	1	0.860	0.941	43.430	-0.026	-0.026	0.000	0.000	0.000	0.000
181	B	243	ASP	-1	-0.754	-0.860	41.642	0.024	0.024	0.000	0.000	0.000	0.000
182	B	244	SER	0	-0.051	-0.016	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	245	TYR	0	-0.001	-0.024	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	246	PRO	0	0.003	0.022	36.662	0.001	0.001	0.000	0.000	0.000	0.000
185	B	247	ILE	0	-0.030	-0.022	35.963	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	248	LYS	1	0.925	0.969	29.953	-0.032	-0.032	0.000	0.000	0.000	0.000
187	B	249	TYR	0	0.048	0.004	32.132	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	250	VAL	0	-0.029	0.004	26.452	0.008	0.008	0.000	0.000	0.000	0.000
189	B	251	HIS	0	0.007	-0.011	25.650	0.003	0.003	0.000	0.000	0.000	0.000
190	B	252	ALA	0	0.037	0.020	28.748	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	253	PHE	0	-0.016	-0.009	29.764	0.005	0.005	0.000	0.000	0.000	0.000
192	B	254	GLU	-1	-0.745	-0.847	31.832	0.037	0.037	0.000	0.000	0.000	0.000
193	B	255	SER	0	-0.030	-0.043	33.557	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	256	ASN	0	-0.100	-0.070	35.709	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	257	ASN	0	-0.015	0.000	38.979	0.000	0.000	0.000	0.000	0.000	0.000
196	B	258	PHE	0	-0.004	0.008	39.344	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	259	ILE	0	0.017	0.008	36.473	0.003	0.003	0.000	0.000	0.000	0.000
198	B	260	TYR	0	-0.037	-0.038	34.442	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	261	PHE	0	0.020	0.009	33.479	0.005	0.005	0.000	0.000	0.000	0.000
200	B	262	LEU	0	-0.034	-0.016	29.619	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	263	THR	0	-0.005	-0.021	31.805	0.005	0.005	0.000	0.000	0.000	0.000
202	B	264	VAL	0	0.024	0.022	30.149	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	265	GLN	0	0.004	0.002	33.262	0.008	0.008	0.000	0.000	0.000	0.000
204	B	266	ARG	1	0.988	1.016	36.823	-0.012	-0.012	0.000	0.000	0.000	0.000
205	B	267	GLU	-1	-0.839	-0.885	39.676	-0.021	-0.021	0.000	0.000	0.000	0.000
206	B	268	THR	0	-0.058	-0.053	41.324	0.000	0.000	0.000	0.000	0.000	0.000
207	B	269	LEU	0	-0.022	-0.017	44.034	0.000	0.000	0.000	0.000	0.000	0.000
208	B	270	ASP	-1	-0.896	-0.945	46.374	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	271	ALA	0	-0.041	0.009	42.881	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	272	GLN	0	-0.018	-0.018	41.794	0.004	0.004	0.000	0.000	0.000	0.000
211	B	273	THR	0	-0.025	-0.033	38.743	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	274	PHE	0	0.012	-0.008	35.354	0.005	0.005	0.000	0.000	0.000	0.000
213	B	275	HIS	0	-0.014	-0.006	36.144	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	276	THR	0	0.022	0.005	31.695	0.004	0.004	0.000	0.000	0.000	0.000
215	B	277	ARG	1	0.678	0.806	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	278	ILE	0	-0.023	0.001	34.073	0.003	0.003	0.000	0.000	0.000	0.000
217	B	279	ILE	0	0.003	0.009	36.225	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	280	ARG	1	0.857	0.921	37.744	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	281	PHE	0	0.046	0.027	39.182	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	282	CYS	0	0.010	0.015	41.636	0.001	0.001	0.000	0.000	0.000	0.000
221	B	283	SER	0	-0.001	-0.012	43.206	0.000	0.000	0.000	0.000	0.000	0.000
222	B	284	ILE	0	0.060	0.032	45.041	0.000	0.000	0.000	0.000	0.000	0.000
223	B	285	ASN	0	-0.005	0.002	47.826	0.000	0.000	0.000	0.000	0.000	0.000
224	B	286	SER	0	-0.012	-0.028	44.966	0.003	0.003	0.000	0.000	0.000	0.000
225	B	287	GLY	0	0.004	0.014	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	288	LEU	0	-0.001	-0.005	42.681	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	289	HIS	0	-0.033	0.000	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	290	SER	0	0.022	-0.004	47.026	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	291	TYR	0	-0.095	-0.070	41.263	0.000	0.000	0.000	0.000	0.000	0.000
230	B	292	MET	0	-0.012	-0.003	43.524	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	293	GLU	-1	-0.736	-0.825	40.219	0.010	0.010	0.000	0.000	0.000	0.000
232	B	294	MET	0	-0.040	-0.018	39.236	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	295	PRO	0	0.035	0.025	38.213	0.001	0.001	0.000	0.000	0.000	0.000
234	B	296	LEU	0	-0.044	-0.018	33.626	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	297	GLU	-1	-0.827	-0.918	34.005	-0.037	-0.037	0.000	0.000	0.000	0.000
236	B	298	CYS	0	-0.021	0.000	25.886	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	299	ILE	0	0.006	0.010	32.124	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	300	LEU	0	0.044	0.026	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	301	THR	0	-0.036	-0.023	33.231	0.003	0.003	0.000	0.000	0.000	0.000
240	B	311	LYS	1	0.924	0.956	37.592	0.049	0.049	0.000	0.000	0.000	0.000
241	B	312	GLU	-1	-0.801	-0.859	32.144	-0.090	-0.090	0.000	0.000	0.000	0.000
242	B	313	VAL	0	0.003	-0.012	34.240	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	314	PHE	0	-0.001	-0.007	27.948	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	315	ASN	0	0.035	0.008	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	316	ILE	0	0.013	0.036	27.810	0.008	0.008	0.000	0.000	0.000	0.000
246	B	317	LEU	0	-0.016	-0.006	27.186	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	318	GLN	0	-0.010	-0.005	22.120	0.011	0.011	0.000	0.000	0.000	0.000
248	B	319	ALA	0	0.007	-0.002	21.422	0.015	0.015	0.000	0.000	0.000	0.000
249	B	320	ALA	0	-0.021	-0.010	23.392	-0.015	-0.015	0.000	0.000	0.000	0.000
250	B	321	TYR	0	0.051	0.031	21.077	0.017	0.017	0.000	0.000	0.000	0.000
251	B	322	VAL	0	-0.003	-0.004	24.617	-0.014	-0.014	0.000	0.000	0.000	0.000
252	B	323	SER	0	-0.013	0.003	23.897	0.006	0.006	0.000	0.000	0.000	0.000
253	B	324	LYS	1	0.860	0.910	26.834	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	325	PRO	0	-0.024	0.006	26.653	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	326	GLY	0	0.066	0.024	26.409	0.003	0.003	0.000	0.000	0.000	0.000
256	B	327	ALA	0	0.016	-0.005	27.259	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	328	GLN	0	-0.010	-0.018	26.248	-0.006	-0.006	0.000	0.000	0.000	0.000
258	B	329	LEU	0	-0.006	0.000	27.745	0.000	0.000	0.000	0.000	0.000	0.000
259	B	330	ALA	0	0.015	0.011	30.042	0.003	0.003	0.000	0.000	0.000	0.000
260	B	331	ARG	1	0.830	0.873	31.565	0.058	0.058	0.000	0.000	0.000	0.000
261	B	332	GLN	0	-0.031	-0.009	30.438	0.001	0.001	0.000	0.000	0.000	0.000
262	B	333	ILE	0	-0.050	-0.025	31.869	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	334	GLY	0	-0.016	0.019	35.463	0.003	0.003	0.000	0.000	0.000	0.000
264	B	335	ALA	0	-0.023	-0.004	34.008	0.004	0.004	0.000	0.000	0.000	0.000
265	B	336	SER	0	0.003	-0.017	35.318	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	337	LEU	0	0.023	-0.006	31.037	0.000	0.000	0.000	0.000	0.000	0.000
267	B	338	ASN	0	0.025	0.026	31.165	0.000	0.000	0.000	0.000	0.000	0.000
268	B	339	ASP	-1	-0.803	-0.877	33.365	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	340	ASP	-1	-0.776	-0.849	31.145	0.017	0.017	0.000	0.000	0.000	0.000
270	B	341	ILE	0	-0.070	-0.040	29.155	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	342	LEU	0	0.046	0.036	28.172	0.004	0.004	0.000	0.000	0.000	0.000
272	B	343	PHE	0	-0.020	-0.020	24.854	-0.013	-0.013	0.000	0.000	0.000	0.000
273	B	344	ALA	0	0.050	0.019	25.660	0.010	0.010	0.000	0.000	0.000	0.000
274	B	345	VAL	0	0.009	-0.003	21.292	-0.013	-0.013	0.000	0.000	0.000	0.000
275	B	346	PHE	0	0.003	-0.009	24.604	0.013	0.013	0.000	0.000	0.000	0.000
276	B	347	ALA	0	0.041	0.011	25.031	-0.015	-0.015	0.000	0.000	0.000	0.000
277	B	348	GLN	0	-0.048	-0.016	26.936	0.005	0.005	0.000	0.000	0.000	0.000
278	B	349	SER	0	-0.005	0.003	29.339	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	350	LYS	1	0.841	0.901	28.497	0.041	0.041	0.000	0.000	0.000	0.000
280	B	351	PRO	0	-0.013	-0.025	32.810	0.003	0.003	0.000	0.000	0.000	0.000
281	B	352	ASP	-1	-0.896	-0.926	36.508	-0.025	-0.025	0.000	0.000	0.000	0.000
282	B	353	SER	0	-0.003	-0.014	33.461	0.005	0.005	0.000	0.000	0.000	0.000
283	B	354	ALA	0	0.006	0.004	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	355	GLU	-1	-0.843	-0.883	29.361	-0.028	-0.028	0.000	0.000	0.000	0.000
285	B	356	PRO	0	-0.009	0.003	25.259	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	357	MET	0	-0.011	-0.008	27.070	0.000	0.000	0.000	0.000	0.000	0.000
287	B	358	ASP	-1	-0.889	-0.956	21.965	-0.127	-0.127	0.000	0.000	0.000	0.000
288	B	359	ARG	1	0.743	0.815	23.926	0.095	0.095	0.000	0.000	0.000	0.000
289	B	360	SER	0	-0.030	-0.036	22.687	0.023	0.023	0.000	0.000	0.000	0.000
290	B	361	ALA	0	-0.030	0.003	24.883	-0.010	-0.010	0.000	0.000	0.000	0.000
291	B	362	MET	0	-0.038	-0.018	23.244	0.012	0.012	0.000	0.000	0.000	0.000
292	B	364	ALA	0	0.020	0.010	28.431	0.006	0.006	0.000	0.000	0.000	0.000
293	B	365	PHE	0	0.003	-0.003	30.230	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	366	PRO	0	-0.003	-0.008	32.969	0.005	0.005	0.000	0.000	0.000	0.000
295	B	367	ILE	0	0.049	0.030	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	368	LYS	1	0.861	0.913	36.111	0.007	0.007	0.000	0.000	0.000	0.000
297	B	369	TYR	0	0.001	0.002	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	370	VAL	0	0.050	0.015	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	371	ASN	0	0.044	0.022	39.024	0.002	0.002	0.000	0.000	0.000	0.000
300	B	372	ASP	-1	-0.860	-0.910	41.672	-0.013	-0.013	0.000	0.000	0.000	0.000
301	B	373	PHE	0	-0.025	-0.022	41.871	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	374	PHE	0	0.020	0.011	38.941	0.000	0.000	0.000	0.000	0.000	0.000
303	B	375	ASN	0	-0.011	0.011	44.378	0.003	0.003	0.000	0.000	0.000	0.000
304	B	376	LYS	1	0.794	0.901	45.433	0.014	0.014	0.000	0.000	0.000	0.000
305	B	377	ILE	0	0.030	-0.010	49.244	0.001	0.001	0.000	0.000	0.000	0.000
306	B	378	VAL	0	0.031	0.022	51.888	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	379	ASN	0	0.011	0.012	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	380	LYS	1	0.961	0.996	48.194	0.023	0.023	0.000	0.000	0.000	0.000
309	B	381	ASN	0	-0.048	-0.033	46.486	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	382	ASN	0	-0.038	-0.027	48.893	0.002	0.002	0.000	0.000	0.000	0.000
311	B	383	VAL	0	0.025	0.009	48.394	0.000	0.000	0.000	0.000	0.000	0.000
312	B	384	ARG	1	0.855	0.914	46.517	0.004	0.004	0.000	0.000	0.000	0.000
313	B	385	CYS	0	0.024	0.013	49.475	0.000	0.000	0.000	0.000	0.000	0.000
314	B	386	LEU	0	0.011	0.014	43.901	0.000	0.000	0.000	0.000	0.000	0.000
315	B	387	GLN	0	0.028	-0.003	47.795	0.001	0.001	0.000	0.000	0.000	0.000
316	B	388	HIS	0	-0.047	-0.031	42.315	0.001	0.001	0.000	0.000	0.000	0.000
317	B	389	PHE	0	0.011	0.014	46.237	0.002	0.002	0.000	0.000	0.000	0.000
318	B	390	TYR	0	0.021	-0.002	48.038	0.001	0.001	0.000	0.000	0.000	0.000
319	B	391	GLY	0	0.064	0.046	50.403	0.000	0.000	0.000	0.000	0.000	0.000
320	B	392	PRO	0	-0.036	-0.031	51.893	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	393	ASN	0	-0.017	0.008	53.623	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	414	ASP	-1	-0.879	-0.941	55.716	0.013	0.013	0.000	0.000	0.000	0.000
323	B	415	GLU	-1	-0.893	-0.971	50.840	0.011	0.011	0.000	0.000	0.000	0.000
324	B	416	TYR	0	-0.058	-0.018	52.020	0.000	0.000	0.000	0.000	0.000	0.000
325	B	417	ARG	1	0.803	0.911	47.046	-0.020	-0.020	0.000	0.000	0.000	0.000
326	B	418	THR	0	0.003	-0.011	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
327	B	419	GLU	-1	-0.766	-0.855	44.305	0.000	0.000	0.000	0.000	0.000	0.000
328	B	420	PHE	0	-0.019	-0.013	43.822	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	421	THR	0	-0.015	-0.004	44.524	0.000	0.000	0.000	0.000	0.000	0.000
330	B	422	THR	0	-0.060	-0.047	44.174	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	423	ALA	0	0.042	0.043	38.796	0.002	0.002	0.000	0.000	0.000	0.000
332	B	424	LEU	0	-0.035	-0.008	37.496	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	425	GLN	0	-0.041	-0.027	36.466	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	426	ARG	1	0.828	0.907	33.192	0.038	0.038	0.000	0.000	0.000	0.000
335	B	427	VAL	0	0.003	0.003	33.199	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	428	ASP	-1	-0.737	-0.871	27.057	-0.112	-0.112	0.000	0.000	0.000	0.000
337	B	429	LEU	0	-0.071	-0.041	27.124	-0.004	-0.004	0.000	0.000	0.000	0.000
338	B	430	PHE	0	-0.017	-0.015	21.393	-0.010	-0.010	0.000	0.000	0.000	0.000
339	B	431	MET	0	-0.078	-0.038	25.829	-0.015	-0.015	0.000	0.000	0.000	0.000
340	B	432	GLY	0	0.090	0.038	27.570	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	433	GLN	0	-0.116	-0.060	21.454	0.004	0.004	0.000	0.000	0.000	0.000
342	B	434	PHE	0	-0.015	-0.031	18.201	-0.028	-0.028	0.000	0.000	0.000	0.000
343	B	435	SER	0	0.027	0.000	22.646	0.013	0.013	0.000	0.000	0.000	0.000
344	B	436	GLU	-1	-0.874	-0.893	23.679	-0.136	-0.136	0.000	0.000	0.000	0.000
345	B	437	VAL	0	0.020	0.009	17.459	-0.030	-0.030	0.000	0.000	0.000	0.000
346	B	438	LEU	0	0.028	0.052	20.198	0.021	0.021	0.000	0.000	0.000	0.000
347	B	439	LEU	0	-0.065	-0.033	18.060	-0.018	-0.018	0.000	0.000	0.000	0.000
348	B	440	THR	0	-0.035	-0.059	16.777	0.002	0.002	0.000	0.000	0.000	0.000
349	B	441	SER	0	-0.041	-0.021	15.756	0.030	0.030	0.000	0.000	0.000	0.000
350	B	442	ILE	0	-0.030	-0.019	17.879	-0.041	-0.041	0.000	0.000	0.000	0.000
351	B	443	SER	0	0.009	0.022	17.165	0.038	0.038	0.000	0.000	0.000	0.000
352	B	444	THR	0	-0.031	-0.017	19.490	-0.028	-0.028	0.000	0.000	0.000	0.000
353	B	445	PHE	0	0.044	0.020	15.856	0.016	0.016	0.000	0.000	0.000	0.000
354	B	446	ILE	0	0.010	0.006	20.851	-0.019	-0.019	0.000	0.000	0.000	0.000
355	B	447	LYS	1	0.786	0.898	15.782	0.062	0.062	0.000	0.000	0.000	0.000
356	B	448	GLY	0	0.005	0.004	21.650	-0.013	-0.013	0.000	0.000	0.000	0.000
357	B	449	ASP	-1	-0.783	-0.874	24.875	-0.057	-0.057	0.000	0.000	0.000	0.000
358	B	450	LEU	0	-0.049	-0.011	22.265	0.001	0.001	0.000	0.000	0.000	0.000
359	B	451	THR	0	0.060	0.027	23.609	0.011	0.011	0.000	0.000	0.000	0.000
360	B	452	ILE	0	-0.070	-0.030	17.267	-0.024	-0.024	0.000	0.000	0.000	0.000
361	B	453	ALA	0	0.068	0.035	19.450	0.025	0.025	0.000	0.000	0.000	0.000
362	B	454	ASN	0	-0.025	-0.017	13.869	-0.071	-0.071	0.000	0.000	0.000	0.000
363	B	455	LEU	0	-0.004	-0.006	14.986	0.033	0.033	0.000	0.000	0.000	0.000
364	B	456	GLY	0	0.031	0.002	13.518	-0.022	-0.022	0.000	0.000	0.000	0.000
365	B	457	THR	0	-0.003	0.010	13.686	-0.005	-0.005	0.000	0.000	0.000	0.000
366	B	458	SER	0	0.051	0.017	14.749	0.009	0.009	0.000	0.000	0.000	0.000
367	B	459	GLU	-1	-0.934	-0.961	14.269	-0.321	-0.321	0.000	0.000	0.000	0.000
368	B	460	GLY	0	0.048	0.035	10.558	-0.089	-0.089	0.000	0.000	0.000	0.000
369	B	461	ARG	1	0.856	0.913	9.164	0.671	0.671	0.000	0.000	0.000	0.000
370	B	462	PHE	0	0.060	0.032	8.497	0.213	0.213	0.000	0.000	0.000	0.000
371	B	463	MET	0	-0.044	-0.024	10.124	-0.234	-0.234	0.000	0.000	0.000	0.000
372	B	464	GLN	0	-0.021	0.000	11.301	0.049	0.049	0.000	0.000	0.000	0.000
373	B	465	VAL	0	0.026	0.006	15.099	-0.054	-0.054	0.000	0.000	0.000	0.000
374	B	466	VAL	0	-0.022	-0.007	18.724	0.034	0.034	0.000	0.000	0.000	0.000
375	B	467	VAL	0	0.031	0.019	21.587	-0.004	-0.004	0.000	0.000	0.000	0.000
376	B	468	SER	0	-0.023	-0.026	24.486	0.013	0.013	0.000	0.000	0.000	0.000
377	B	469	ARG	1	0.960	0.974	27.848	0.055	0.055	0.000	0.000	0.000	0.000
378	B	470	SER	0	-0.069	-0.038	31.080	0.003	0.003	0.000	0.000	0.000	0.000
379	B	471	GLY	0	0.007	0.007	29.535	0.000	0.000	0.000	0.000	0.000	0.000
380	B	472	PRO	0	0.046	0.036	24.492	-0.001	-0.001	0.000	0.000	0.000	0.000
381	B	473	SER	0	-0.070	-0.042	22.795	0.006	0.006	0.000	0.000	0.000	0.000
382	B	474	THR	0	0.006	0.001	17.900	0.005	0.005	0.000	0.000	0.000	0.000
383	B	475	PRO	0	0.023	0.019	15.462	0.007	0.007	0.000	0.000	0.000	0.000
384	B	476	HIS	0	-0.006	0.001	13.703	-0.072	-0.072	0.000	0.000	0.000	0.000
385	B	477	VAL	0	-0.018	-0.005	9.456	-0.091	-0.091	0.000	0.000	0.000	0.000
386	B	478	ASN	0	0.041	0.015	10.704	0.060	0.060	0.000	0.000	0.000	0.000
387	B	479	PHE	0	-0.029	-0.009	3.463	-0.362	-0.031	0.005	-0.054	-0.282	0.000
388	B	480	LEU	0	0.010	0.012	6.300	0.437	0.437	0.000	0.000	0.000	0.000
389	B	481	LEU	0	-0.004	0.015	4.587	-1.436	-1.298	-0.001	-0.006	-0.131	0.000
390	B	482	ASP	-1	-0.803	-0.885	6.030	0.254	0.254	0.000	0.000	0.000	0.000
391	B	483	SER	0	0.035	0.002	8.219	0.024	0.024	0.000	0.000	0.000	0.000
392	B	484	HIS	0	-0.066	-0.021	11.468	0.028	0.028	0.000	0.000	0.000	0.000
393	B	485	PRO	0	0.009	0.000	12.774	-0.021	-0.021	0.000	0.000	0.000	0.000
394	B	486	VAL	0	-0.028	0.008	11.540	0.065	0.065	0.000	0.000	0.000	0.000
395	B	487	SER	0	0.016	0.027	14.151	-0.044	-0.044	0.000	0.000	0.000	0.000
396	B	488	PRO	0	0.036	0.013	16.938	0.007	0.007	0.000	0.000	0.000	0.000
397	B	489	GLU	-1	-0.851	-0.894	19.240	0.109	0.109	0.000	0.000	0.000	0.000
398	B	490	VAL	0	-0.026	-0.017	15.550	0.043	0.043	0.000	0.000	0.000	0.000
399	B	491	ILE	0	0.025	0.015	16.522	-0.027	-0.027	0.000	0.000	0.000	0.000
400	B	492	VAL	0	-0.045	-0.035	16.415	0.026	0.026	0.000	0.000	0.000	0.000
401	B	493	GLU	-1	-0.731	-0.839	16.890	0.079	0.079	0.000	0.000	0.000	0.000
402	B	494	HIS	0	-0.051	-0.054	17.077	0.001	0.001	0.000	0.000	0.000	0.000
403	B	495	THR	0	-0.011	0.017	19.314	-0.012	-0.012	0.000	0.000	0.000	0.000
404	B	496	LEU	0	-0.009	-0.014	21.493	-0.011	-0.011	0.000	0.000	0.000	0.000
405	B	497	ASN	0	-0.057	-0.040	23.254	0.001	0.001	0.000	0.000	0.000	0.000
406	B	498	GLN	0	0.052	0.043	17.671	-0.010	-0.010	0.000	0.000	0.000	0.000
407	B	499	ASN	0	-0.020	-0.034	15.430	-0.023	-0.023	0.000	0.000	0.000	0.000
408	B	500	GLY	0	0.088	0.058	15.648	-0.020	-0.020	0.000	0.000	0.000	0.000
409	B	501	TYR	0	-0.143	-0.112	11.659	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	502	THR	0	0.020	0.005	11.898	-0.063	-0.063	0.000	0.000	0.000	0.000
411	B	503	LEU	0	-0.016	0.003	11.755	0.142	0.142	0.000	0.000	0.000	0.000
412	B	504	VAL	0	-0.004	-0.011	10.396	-0.120	-0.120	0.000	0.000	0.000	0.000
413	B	505	ILE	0	0.044	0.021	11.306	0.192	0.192	0.000	0.000	0.000	0.000
414	B	506	THR	0	-0.027	-0.041	9.480	-0.069	-0.069	0.000	0.000	0.000	0.000
415	B	507	GLY	0	0.041	0.029	12.388	0.074	0.074	0.000	0.000	0.000	0.000
416	B	508	LYS	1	0.908	0.962	14.346	-0.347	-0.347	0.000	0.000	0.000	0.000
417	B	509	LYS	1	0.844	0.931	5.987	-1.559	-1.559	0.000	0.000	0.000	0.000
418	B	510	ILE	0	0.034	0.022	11.280	-0.135	-0.135	0.000	0.000	0.000	0.000
419	B	511	THR	0	0.001	-0.017	5.698	0.536	0.536	0.000	0.000	0.000	0.000
420	B	512	LYS	1	0.842	0.917	8.141	-0.670	-0.670	0.000	0.000	0.000	0.000
421	B	513	ILE	0	-0.022	-0.016	7.073	0.119	0.119	0.000	0.000	0.000	0.000
422	B	514	PRO	0	0.032	0.017	7.102	-0.167	-0.167	0.000	0.000	0.000	0.000
423	B	515	LEU	0	0.025	0.034	10.055	-0.063	-0.063	0.000	0.000	0.000	0.000
424	B	516	ASN	0	-0.040	-0.034	12.501	-0.005	-0.005	0.000	0.000	0.000	0.000
425	B	517	GLY	0	0.001	0.005	10.286	-0.055	-0.055	0.000	0.000	0.000	0.000
426	B	518	LEU	0	0.014	-0.003	5.171	0.000	0.000	0.000	0.000	0.000	0.000
427	B	519	GLY	0	0.009	0.002	8.193	-0.168	-0.168	0.000	0.000	0.000	0.000
428	B	520	CYS	0	0.006	0.002	10.636	-0.040	-0.040	0.000	0.000	0.000	0.000
429	B	521	ARG	1	0.838	0.888	10.270	0.441	0.441	0.000	0.000	0.000	0.000
430	B	522	HIS	1	0.842	0.937	9.734	0.811	0.811	0.000	0.000	0.000	0.000
431	B	523	PHE	0	-0.016	-0.007	11.993	-0.016	-0.016	0.000	0.000	0.000	0.000
432	B	524	GLN	0	0.046	0.021	15.714	0.070	0.070	0.000	0.000	0.000	0.000
433	B	525	SER	0	-0.027	-0.024	18.251	0.023	0.023	0.000	0.000	0.000	0.000
434	B	526	CYS	0	0.090	0.051	20.886	-0.026	-0.026	0.000	0.000	0.000	0.000
435	B	527	SER	0	-0.010	-0.055	22.958	0.008	0.008	0.000	0.000	0.000	0.000
436	B	528	GLN	0	-0.050	-0.015	18.091	-0.035	-0.035	0.000	0.000	0.000	0.000
437	B	529	CYS	0	-0.064	0.021	16.286	0.030	0.030	0.000	0.000	0.000	0.000
438	B	530	LEU	0	-0.012	-0.007	19.478	0.009	0.009	0.000	0.000	0.000	0.000
439	B	531	SER	0	-0.053	-0.040	21.218	0.034	0.034	0.000	0.000	0.000	0.000
440	B	532	ALA	0	-0.006	0.018	17.363	0.003	0.003	0.000	0.000	0.000	0.000
441	B	533	PRO	0	0.015	0.008	17.424	0.027	0.027	0.000	0.000	0.000	0.000
442	B	534	PRO	0	0.021	-0.003	18.984	-0.012	-0.012	0.000	0.000	0.000	0.000
443	B	535	PHE	0	0.004	0.008	15.493	0.001	0.001	0.000	0.000	0.000	0.000
444	B	536	VAL	0	-0.010	0.002	13.439	0.001	0.001	0.000	0.000	0.000	0.000
445	B	537	GLN	0	-0.008	-0.003	15.605	-0.029	-0.029	0.000	0.000	0.000	0.000
446	B	539	GLY	0	0.076	0.025	18.083	0.031	0.031	0.000	0.000	0.000	0.000
447	B	540	TRP	0	-0.013	-0.019	19.266	-0.032	-0.032	0.000	0.000	0.000	0.000
448	B	541	CYS	0	-0.101	-0.035	18.705	0.017	0.017	0.000	0.000	0.000	0.000
449	B	542	HIS	0	0.049	0.034	22.965	-0.005	-0.005	0.000	0.000	0.000	0.000
450	B	543	ASP	-1	-0.816	-0.885	22.570	-0.248	-0.248	0.000	0.000	0.000	0.000
451	B	544	LYS	1	0.836	0.902	17.751	0.239	0.239	0.000	0.000	0.000	0.000
452	B	546	VAL	0	-0.025	-0.027	15.428	-0.056	-0.056	0.000	0.000	0.000	0.000
453	B	547	ARG	1	0.860	0.900	14.340	0.221	0.221	0.000	0.000	0.000	0.000
454	B	548	SER	0	0.014	-0.004	16.852	0.014	0.014	0.000	0.000	0.000	0.000
455	B	549	GLU	-1	-0.798	-0.896	18.110	-0.167	-0.167	0.000	0.000	0.000	0.000
456	B	550	GLU	-1	-0.835	-0.890	14.217	-0.322	-0.322	0.000	0.000	0.000	0.000
457	B	552	LEU	0	0.028	0.006	20.286	0.016	0.016	0.000	0.000	0.000	0.000
458	B	553	SER	0	0.009	0.001	23.248	0.014	0.014	0.000	0.000	0.000	0.000
459	B	554	GLY	0	0.030	0.019	26.185	-0.007	-0.007	0.000	0.000	0.000	0.000
460	B	555	THR	0	-0.045	-0.043	26.725	0.008	0.008	0.000	0.000	0.000	0.000
461	B	556	TRP	0	0.010	0.033	19.944	0.003	0.003	0.000	0.000	0.000	0.000
462	B	557	THR	0	-0.053	-0.020	24.344	0.019	0.019	0.000	0.000	0.000	0.000
463	B	558	GLN	0	0.030	-0.008	21.656	-0.003	-0.003	0.000	0.000	0.000	0.000
464	B	559	GLN	0	-0.074	-0.047	25.329	0.006	0.006	0.000	0.000	0.000	0.000
465	B	560	ILE	0	-0.030	-0.009	28.442	0.004	0.004	0.000	0.000	0.000	0.000
466	B	562	LEU	0	0.029	0.013	28.822	0.013	0.013	0.000	0.000	0.000	0.000
467	B	563	PRO	0	-0.015	0.019	30.062	-0.011	-0.011	0.000	0.000	0.000	0.000
468	B	564	ALA	0	0.038	0.023	29.797	0.006	0.006	0.000	0.000	0.000	0.000
469	B	565	ILE	0	-0.017	-0.010	31.734	-0.005	-0.005	0.000	0.000	0.000	0.000
470	B	566	TYR	0	-0.027	-0.007	30.094	-0.001	-0.001	0.000	0.000	0.000	0.000
471	B	567	LYS	1	0.809	0.897	32.768	0.123	0.123	0.000	0.000	0.000	0.000
472	B	568	VAL	0	0.029	0.025	35.492	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	569	PHE	0	-0.006	0.014	34.603	0.002	0.002	0.000	0.000	0.000	0.000
474	B	570	PRO	0	0.073	0.021	40.085	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	571	ASN	0	0.051	0.016	41.875	-0.006	-0.006	0.000	0.000	0.000	0.000
476	B	572	SER	0	-0.011	0.004	43.975	0.001	0.001	0.000	0.000	0.000	0.000
477	B	573	ALA	0	-0.004	-0.008	47.289	-0.002	-0.002	0.000	0.000	0.000	0.000
478	B	574	PRO	0	0.044	0.016	49.715	0.001	0.001	0.000	0.000	0.000	0.000
479	B	575	LEU	0	0.011	0.030	53.049	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	576	GLU	-1	-0.775	-0.892	54.972	-0.052	-0.052	0.000	0.000	0.000	0.000
481	B	577	GLY	0	-0.003	0.000	52.054	0.000	0.000	0.000	0.000	0.000	0.000
482	B	578	GLY	0	0.037	0.047	50.313	-0.003	-0.003	0.000	0.000	0.000	0.000
483	B	579	THR	0	-0.054	-0.055	46.625	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	580	ARG	1	0.941	0.962	42.285	0.078	0.078	0.000	0.000	0.000	0.000
485	B	581	LEU	0	0.025	0.025	41.433	-0.002	-0.002	0.000	0.000	0.000	0.000
486	B	582	THR	0	-0.032	-0.019	35.762	-0.002	-0.002	0.000	0.000	0.000	0.000
487	B	583	ILE	0	-0.026	-0.015	35.586	0.001	0.001	0.000	0.000	0.000	0.000
488	B	584	CYS	0	-0.005	-0.001	31.322	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	585	GLY	0	0.043	0.003	30.254	0.008	0.008	0.000	0.000	0.000	0.000
490	B	586	TRP	0	0.008	0.007	24.943	-0.006	-0.006	0.000	0.000	0.000	0.000
491	B	587	ASP	-1	-0.719	-0.820	25.579	-0.234	-0.234	0.000	0.000	0.000	0.000
492	B	588	PHE	0	0.008	0.016	28.418	0.013	0.013	0.000	0.000	0.000	0.000
493	B	589	GLY	0	0.037	0.008	30.576	0.011	0.011	0.000	0.000	0.000	0.000
494	B	590	PHE	0	0.006	0.003	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
495	B	591	ARG	1	0.892	0.958	24.559	0.171	0.171	0.000	0.000	0.000	0.000
496	B	592	ARG	1	0.863	0.918	30.189	0.121	0.121	0.000	0.000	0.000	0.000
497	B	593	ASN	0	0.031	0.004	30.930	-0.004	-0.004	0.000	0.000	0.000	0.000
498	B	594	ASN	0	-0.002	0.003	26.080	-0.009	-0.009	0.000	0.000	0.000	0.000
499	B	595	LYS	1	0.955	0.991	26.270	0.124	0.124	0.000	0.000	0.000	0.000
500	B	596	PHE	0	0.064	0.020	24.936	0.004	0.004	0.000	0.000	0.000	0.000
501	B	597	ASP	-1	-0.818	-0.901	29.104	-0.115	-0.115	0.000	0.000	0.000	0.000
502	B	598	LEU	0	0.058	0.027	32.057	0.000	0.000	0.000	0.000	0.000	0.000
503	B	599	LYS	1	0.837	0.922	34.901	0.109	0.109	0.000	0.000	0.000	0.000
504	B	600	LYS	1	0.844	0.932	36.847	0.106	0.106	0.000	0.000	0.000	0.000
505	B	601	THR	0	-0.014	-0.001	34.804	0.004	0.004	0.000	0.000	0.000	0.000
506	B	602	ARG	1	0.849	0.921	37.722	0.096	0.096	0.000	0.000	0.000	0.000
507	B	603	VAL	0	0.036	0.014	39.359	-0.005	-0.005	0.000	0.000	0.000	0.000
508	B	604	LEU	0	-0.010	0.009	41.884	0.004	0.004	0.000	0.000	0.000	0.000
509	B	605	LEU	0	0.012	0.000	44.467	-0.005	-0.005	0.000	0.000	0.000	0.000
510	B	606	GLY	0	0.032	0.018	47.026	0.004	0.004	0.000	0.000	0.000	0.000
511	B	607	ASN	0	-0.062	-0.045	49.304	0.001	0.001	0.000	0.000	0.000	0.000
512	B	608	GLU	-1	-0.830	-0.901	50.246	-0.061	-0.061	0.000	0.000	0.000	0.000
513	B	609	SER	0	-0.065	-0.027	46.994	-0.004	-0.004	0.000	0.000	0.000	0.000
514	B	610	CYS	0	-0.002	0.013	38.805	0.002	0.002	0.000	0.000	0.000	0.000
515	B	611	THR	0	0.011	-0.002	44.067	-0.003	-0.003	0.000	0.000	0.000	0.000
516	B	612	LEU	0	-0.027	-0.018	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
517	B	613	THR	0	0.050	0.031	39.709	0.004	0.004	0.000	0.000	0.000	0.000
518	B	614	LEU	0	-0.007	-0.022	37.395	-0.006	-0.006	0.000	0.000	0.000	0.000
519	B	615	SER	0	-0.001	-0.001	36.286	-0.006	-0.006	0.000	0.000	0.000	0.000
520	B	616	GLU	-1	-0.890	-0.914	35.905	-0.106	-0.106	0.000	0.000	0.000	0.000
521	B	617	SER	0	-0.054	-0.017	34.331	-0.004	-0.004	0.000	0.000	0.000	0.000
522	B	618	THR	0	0.025	-0.006	28.902	-0.007	-0.007	0.000	0.000	0.000	0.000
523	B	619	MET	0	0.004	0.002	26.871	0.011	0.011	0.000	0.000	0.000	0.000
524	B	620	ASN	0	0.039	0.024	24.467	0.000	0.000	0.000	0.000	0.000	0.000
525	B	621	THR	0	-0.045	-0.027	28.834	0.003	0.003	0.000	0.000	0.000	0.000
526	B	622	LEU	0	0.011	0.017	32.103	0.002	0.002	0.000	0.000	0.000	0.000
527	B	623	LYS	1	0.887	0.928	35.600	0.120	0.120	0.000	0.000	0.000	0.000
528	B	625	THR	0	-0.023	-0.008	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
529	B	626	VAL	0	-0.035	-0.028	45.284	0.000	0.000	0.000	0.000	0.000	0.000
530	B	627	GLY	0	0.002	0.028	47.856	0.001	0.001	0.000	0.000	0.000	0.000
531	B	628	PRO	0	0.004	-0.010	51.640	0.000	0.000	0.000	0.000	0.000	0.000
532	B	629	ALA	0	0.008	0.012	53.118	-0.002	-0.002	0.000	0.000	0.000	0.000
533	B	630	MET	0	-0.035	-0.009	53.322	0.001	0.001	0.000	0.000	0.000	0.000
534	B	631	ASN	0	-0.007	-0.003	55.893	0.003	0.003	0.000	0.000	0.000	0.000
535	B	632	LYS	1	0.819	0.889	56.689	0.048	0.048	0.000	0.000	0.000	0.000
536	B	633	HIS	0	0.059	0.038	54.024	0.001	0.001	0.000	0.000	0.000	0.000
537	B	634	PHE	0	0.001	-0.022	52.475	0.001	0.001	0.000	0.000	0.000	0.000
538	B	635	ASN	0	-0.031	-0.007	48.325	-0.004	-0.004	0.000	0.000	0.000	0.000
539	B	636	MET	0	-0.009	0.010	48.295	0.002	0.002	0.000	0.000	0.000	0.000
540	B	637	SER	0	-0.005	-0.029	44.361	-0.005	-0.005	0.000	0.000	0.000	0.000
541	B	638	ILE	0	-0.022	0.002	41.118	0.002	0.002	0.000	0.000	0.000	0.000
542	B	639	ILE	0	-0.031	-0.021	41.483	-0.003	-0.003	0.000	0.000	0.000	0.000
543	B	640	ILE	0	-0.005	0.002	36.474	0.001	0.001	0.000	0.000	0.000	0.000
544	B	641	SER	0	-0.001	-0.017	37.493	0.000	0.000	0.000	0.000	0.000	0.000
545	B	642	ASN	0	0.076	0.036	31.445	0.011	0.011	0.000	0.000	0.000	0.000
546	B	643	GLY	0	-0.028	-0.024	35.163	0.000	0.000	0.000	0.000	0.000	0.000
547	B	644	HIS	0	-0.074	-0.038	30.805	0.002	0.002	0.000	0.000	0.000	0.000
548	B	645	GLY	0	0.050	0.023	35.349	0.004	0.004	0.000	0.000	0.000	0.000
549	B	646	THR	0	-0.022	-0.007	36.468	0.001	0.001	0.000	0.000	0.000	0.000
550	B	647	THR	0	-0.027	-0.010	34.729	-0.003	-0.003	0.000	0.000	0.000	0.000
551	B	648	GLN	0	0.029	0.004	37.505	0.001	0.001	0.000	0.000	0.000	0.000
552	B	649	TYR	0	0.050	0.012	36.902	-0.004	-0.004	0.000	0.000	0.000	0.000
553	B	650	SER	0	0.011	0.013	40.932	0.003	0.003	0.000	0.000	0.000	0.000
554	B	651	THR	0	-0.039	-0.014	42.923	-0.002	-0.002	0.000	0.000	0.000	0.000
555	B	652	PHE	0	0.044	0.044	44.306	0.002	0.002	0.000	0.000	0.000	0.000
556	B	653	SER	0	0.014	-0.003	45.979	0.003	0.003	0.000	0.000	0.000	0.000
557	B	654	TYR	0	0.010	-0.002	49.567	-0.002	-0.002	0.000	0.000	0.000	0.000
558	B	655	VAL	0	0.016	0.007	51.506	0.002	0.002	0.000	0.000	0.000	0.000
559	B	656	ASP	-1	-0.868	-0.961	53.917	-0.051	-0.051	0.000	0.000	0.000	0.000
560	B	657	PRO	0	-0.053	-0.005	55.243	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:42:GLN)