FMO DATABASE

FMODB ID: 2JG6R

Calculation Name: 3TU3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TU3

Chain ID: B

ChEMBL ID:

UniProt ID: O66100

Base Structure: X-ray

Registration Date: 2023-06-26

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	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9785101.696388
FMO2-HF: Nuclear repulsion	9585250.281329
FMO2-HF: Total energy	-199851.415059
FMO2-MP2: Total energy	-200438.767698

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:55:LEU)

Summations of interaction energy for fragment #1(B:55: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.
-10.872	-5.926	1.833	-2.441	-4.34	-0.015

Interaction energy analysis for fragmet #1(B:55:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.022

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	57	GLU	-1	-0.799	-0.891	3.461	-3.999	-2.446	0.017	-0.730	-0.841	0.001
4	B	58	SER	0	-0.037	-0.013	6.026	-0.220	-0.220	0.000	0.000	0.000	0.000
5	B	59	VAL	0	-0.086	-0.045	2.315	-0.223	0.635	1.382	-0.500	-1.740	-0.003
6	B	60	SER	0	-0.049	-0.035	2.780	-4.805	-2.569	0.436	-1.192	-1.480	-0.013
7	B	61	ASP	-1	-0.923	-0.943	4.389	-1.578	-1.368	-0.001	-0.013	-0.196	0.000
8	B	62	VAL	0	-0.039	-0.032	4.323	0.049	0.138	-0.001	-0.006	-0.083	0.000
9	B	63	ARG	1	0.942	0.973	7.058	0.703	0.703	0.000	0.000	0.000	0.000
10	B	64	PHE	0	0.027	0.012	10.603	0.013	0.013	0.000	0.000	0.000	0.000
11	B	65	SER	0	-0.035	-0.015	13.468	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	66	SER	0	0.012	0.007	15.778	0.038	0.038	0.000	0.000	0.000	0.000
13	B	67	PRO	0	0.027	0.005	17.800	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	68	GLN	0	-0.003	0.010	16.515	0.039	0.039	0.000	0.000	0.000	0.000
15	B	69	GLY	0	0.025	0.023	18.437	-0.024	-0.024	0.000	0.000	0.000	0.000
16	B	70	GLN	0	-0.087	-0.064	13.835	-0.046	-0.046	0.000	0.000	0.000	0.000
17	B	71	GLY	0	0.065	0.028	17.868	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	72	GLU	-1	-0.982	-0.991	19.552	-0.113	-0.113	0.000	0.000	0.000	0.000
19	B	73	SER	0	-0.056	-0.044	23.238	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	74	ARG	1	0.875	0.942	25.342	0.168	0.168	0.000	0.000	0.000	0.000
21	B	75	THR	0	0.011	-0.016	29.528	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	76	LEU	0	-0.044	-0.008	30.404	0.003	0.003	0.000	0.000	0.000	0.000
23	B	77	THR	0	-0.017	-0.025	33.757	0.004	0.004	0.000	0.000	0.000	0.000
24	B	78	ASP	-1	-0.894	-0.966	35.372	-0.064	-0.064	0.000	0.000	0.000	0.000
25	B	79	SER	0	-0.026	-0.018	37.645	0.004	0.004	0.000	0.000	0.000	0.000
26	B	80	ALA	0	0.017	0.027	39.423	0.004	0.004	0.000	0.000	0.000	0.000
27	B	81	GLY	0	0.044	0.026	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	82	PRO	0	-0.025	-0.020	43.846	0.001	0.001	0.000	0.000	0.000	0.000
29	B	83	ARG	1	0.860	0.926	38.929	0.056	0.056	0.000	0.000	0.000	0.000
30	B	84	GLN	0	-0.003	0.007	39.728	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	85	ILE	0	0.006	0.017	36.526	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	86	THR	0	-0.016	-0.001	33.110	0.001	0.001	0.000	0.000	0.000	0.000
33	B	87	LEU	0	-0.016	-0.002	31.705	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	88	ARG	1	0.819	0.876	28.013	0.090	0.090	0.000	0.000	0.000	0.000
35	B	89	GLN	0	-0.025	0.001	26.121	0.000	0.000	0.000	0.000	0.000	0.000
36	B	90	PHE	0	0.027	0.011	21.450	0.008	0.008	0.000	0.000	0.000	0.000
37	B	91	GLU	-1	-0.868	-0.913	20.552	-0.213	-0.213	0.000	0.000	0.000	0.000
38	B	92	ASN	0	-0.043	-0.030	17.693	0.017	0.017	0.000	0.000	0.000	0.000
39	B	93	GLY	0	-0.007	0.010	20.301	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	94	VAL	0	0.004	0.004	19.927	0.018	0.018	0.000	0.000	0.000	0.000
41	B	95	THR	0	-0.038	-0.026	23.131	0.013	0.013	0.000	0.000	0.000	0.000
42	B	96	GLU	-1	-0.834	-0.889	25.796	-0.100	-0.100	0.000	0.000	0.000	0.000
43	B	97	LEU	0	0.007	0.007	27.289	0.004	0.004	0.000	0.000	0.000	0.000
44	B	98	GLN	0	0.003	0.003	30.866	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	99	LEU	0	0.018	0.013	32.840	0.000	0.000	0.000	0.000	0.000	0.000
46	B	100	SER	0	0.061	0.023	36.446	0.001	0.001	0.000	0.000	0.000	0.000
47	B	101	ARG	1	0.772	0.851	35.975	0.035	0.035	0.000	0.000	0.000	0.000
48	B	102	PRO	0	-0.012	0.017	38.618	0.001	0.001	0.000	0.000	0.000	0.000
49	B	103	PRO	0	0.005	0.000	41.482	0.004	0.004	0.000	0.000	0.000	0.000
50	B	104	LEU	0	0.008	0.007	45.211	0.000	0.000	0.000	0.000	0.000	0.000
51	B	105	THR	0	0.024	0.005	46.757	0.000	0.000	0.000	0.000	0.000	0.000
52	B	106	SER	0	-0.039	-0.004	46.375	0.001	0.001	0.000	0.000	0.000	0.000
53	B	107	LEU	0	0.032	0.006	48.118	0.001	0.001	0.000	0.000	0.000	0.000
54	B	108	VAL	0	0.009	0.002	46.142	0.000	0.000	0.000	0.000	0.000	0.000
55	B	109	LEU	0	-0.015	-0.014	49.179	0.002	0.002	0.000	0.000	0.000	0.000
56	B	110	SER	0	0.035	0.022	47.184	0.000	0.000	0.000	0.000	0.000	0.000
57	B	111	GLY	0	0.041	0.028	49.854	0.002	0.002	0.000	0.000	0.000	0.000
58	B	112	GLY	0	0.007	-0.015	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	113	GLY	0	-0.003	0.009	56.799	0.001	0.001	0.000	0.000	0.000	0.000
60	B	114	ALA	0	0.010	-0.004	59.955	0.000	0.000	0.000	0.000	0.000	0.000
61	B	115	LYS	1	0.842	0.903	52.690	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	116	GLY	0	0.027	0.013	57.168	0.000	0.000	0.000	0.000	0.000	0.000
63	B	117	ALA	0	-0.009	-0.002	58.176	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	118	ALA	0	0.060	0.031	56.381	0.000	0.000	0.000	0.000	0.000	0.000
65	B	119	TYR	0	0.028	-0.016	52.910	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	120	PRO	0	-0.018	-0.022	56.967	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	121	GLY	0	0.061	0.041	57.288	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	122	ALA	0	0.027	0.011	53.049	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	123	MET	0	-0.048	-0.016	54.651	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	124	LEU	0	0.020	0.009	57.095	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	125	ALA	0	0.054	0.038	53.414	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	126	LEU	0	-0.010	-0.012	51.003	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	127	GLU	-1	-0.961	-0.983	54.480	-0.015	-0.015	0.000	0.000	0.000	0.000
74	B	128	GLU	-1	-0.873	-0.913	56.019	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	129	LYS	1	0.786	0.883	51.626	0.012	0.012	0.000	0.000	0.000	0.000
76	B	130	GLY	0	0.002	0.009	53.517	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	131	MET	0	-0.014	-0.010	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	132	LEU	0	-0.008	-0.001	53.070	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	133	ASP	-1	-0.793	-0.903	55.488	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	134	GLY	0	-0.013	0.012	51.757	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	135	ILE	0	-0.044	-0.014	50.373	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	136	ARG	1	0.832	0.906	51.098	0.029	0.029	0.000	0.000	0.000	0.000
83	B	137	SER	0	0.024	0.023	49.837	0.000	0.000	0.000	0.000	0.000	0.000
84	B	138	MET	0	-0.044	-0.011	51.886	0.001	0.001	0.000	0.000	0.000	0.000
85	B	139	SER	0	0.049	0.018	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	140	GLY	0	0.000	0.005	51.534	0.001	0.001	0.000	0.000	0.000	0.000
87	B	141	SER	0	0.036	0.013	50.061	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	142	SER	0	-0.001	-0.010	52.194	0.001	0.001	0.000	0.000	0.000	0.000
89	B	143	ALA	0	0.033	0.018	55.197	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	144	GLY	0	-0.010	0.010	54.685	0.000	0.000	0.000	0.000	0.000	0.000
91	B	145	GLY	0	0.009	-0.003	55.770	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	146	ILE	0	-0.016	-0.012	56.990	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	147	THR	0	-0.026	-0.013	57.100	0.000	0.000	0.000	0.000	0.000	0.000
94	B	148	ALA	0	0.046	0.026	55.139	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	149	ALA	0	0.036	0.010	57.010	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	150	LEU	0	-0.032	-0.017	60.124	0.000	0.000	0.000	0.000	0.000	0.000
97	B	151	LEU	0	0.022	0.011	56.567	0.000	0.000	0.000	0.000	0.000	0.000
98	B	152	ALA	0	0.025	0.018	57.623	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	153	SER	0	-0.067	-0.048	59.149	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.066	0.042	61.769	0.000	0.000	0.000	0.000	0.000	0.000
101	B	155	MET	0	-0.083	-0.032	62.958	0.001	0.001	0.000	0.000	0.000	0.000
102	B	156	SER	0	0.050	0.033	62.435	0.000	0.000	0.000	0.000	0.000	0.000
103	B	157	PRO	0	0.047	0.020	59.877	0.001	0.001	0.000	0.000	0.000	0.000
104	B	158	ALA	0	0.049	0.032	62.293	0.001	0.001	0.000	0.000	0.000	0.000
105	B	159	ALA	0	-0.024	0.004	65.829	0.001	0.001	0.000	0.000	0.000	0.000
106	B	160	PHE	0	0.047	0.011	59.478	0.001	0.001	0.000	0.000	0.000	0.000
107	B	161	LYS	1	0.883	0.926	63.613	0.005	0.005	0.000	0.000	0.000	0.000
108	B	162	THR	0	-0.035	-0.029	64.888	0.001	0.001	0.000	0.000	0.000	0.000
109	B	163	LEU	0	-0.041	-0.014	65.895	0.001	0.001	0.000	0.000	0.000	0.000
110	B	164	SER	0	0.045	0.010	63.141	0.001	0.001	0.000	0.000	0.000	0.000
111	B	165	ASP	-1	-0.785	-0.877	65.375	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	166	LYS	1	0.907	0.968	67.455	0.006	0.006	0.000	0.000	0.000	0.000
113	B	167	MET	0	-0.033	-0.002	65.337	0.000	0.000	0.000	0.000	0.000	0.000
114	B	168	ASP	-1	-0.815	-0.909	67.149	0.000	0.000	0.000	0.000	0.000	0.000
115	B	169	LEU	0	-0.025	-0.026	61.049	0.000	0.000	0.000	0.000	0.000	0.000
116	B	170	ILE	0	0.001	0.004	63.886	0.000	0.000	0.000	0.000	0.000	0.000
117	B	171	SER	0	0.034	0.026	65.702	0.000	0.000	0.000	0.000	0.000	0.000
118	B	172	LEU	0	-0.036	-0.020	67.507	0.000	0.000	0.000	0.000	0.000	0.000
119	B	173	LEU	0	-0.038	-0.014	61.613	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	174	ASP	-1	-0.946	-0.967	65.733	0.002	0.002	0.000	0.000	0.000	0.000
121	B	175	SER	0	-0.044	-0.038	67.579	0.000	0.000	0.000	0.000	0.000	0.000
122	B	176	SER	0	-0.013	0.002	66.495	0.000	0.000	0.000	0.000	0.000	0.000
123	B	177	ASN	0	0.017	-0.008	68.396	0.001	0.001	0.000	0.000	0.000	0.000
124	B	178	LYS	1	0.905	0.942	68.241	0.000	0.000	0.000	0.000	0.000	0.000
125	B	179	LYS	1	0.826	0.918	64.950	0.004	0.004	0.000	0.000	0.000	0.000
126	B	180	LEU	0	0.042	0.022	63.727	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	181	LYS	1	0.903	0.945	65.400	0.004	0.004	0.000	0.000	0.000	0.000
128	B	182	LEU	0	0.017	0.017	60.964	0.000	0.000	0.000	0.000	0.000	0.000
129	B	183	PHE	0	0.012	0.005	59.161	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	184	GLN	0	-0.014	-0.016	62.905	0.000	0.000	0.000	0.000	0.000	0.000
131	B	185	HIS	0	0.025	0.020	66.244	0.000	0.000	0.000	0.000	0.000	0.000
132	B	186	ILE	0	-0.009	0.009	59.634	0.000	0.000	0.000	0.000	0.000	0.000
133	B	187	SER	0	-0.079	-0.037	62.264	0.000	0.000	0.000	0.000	0.000	0.000
134	B	188	SER	0	-0.042	-0.014	64.253	0.000	0.000	0.000	0.000	0.000	0.000
135	B	204	GLY	0	0.060	0.027	52.726	0.000	0.000	0.000	0.000	0.000	0.000
136	B	205	PHE	0	0.004	-0.016	53.884	0.001	0.001	0.000	0.000	0.000	0.000
137	B	206	SER	0	0.068	0.016	53.650	0.001	0.001	0.000	0.000	0.000	0.000
138	B	207	GLU	-1	-0.850	-0.912	55.132	-0.021	-0.021	0.000	0.000	0.000	0.000
139	B	208	LEU	0	-0.010	0.000	57.823	0.001	0.001	0.000	0.000	0.000	0.000
140	B	209	LEU	0	-0.022	-0.015	57.512	0.001	0.001	0.000	0.000	0.000	0.000
141	B	210	LEU	0	0.030	0.007	57.769	0.001	0.001	0.000	0.000	0.000	0.000
142	B	211	ASN	0	-0.045	-0.031	61.197	0.000	0.000	0.000	0.000	0.000	0.000
143	B	212	VAL	0	-0.044	-0.022	63.292	0.001	0.001	0.000	0.000	0.000	0.000
144	B	213	LEU	0	0.022	0.018	62.424	0.001	0.001	0.000	0.000	0.000	0.000
145	B	214	PRO	0	-0.007	-0.006	66.443	0.001	0.001	0.000	0.000	0.000	0.000
146	B	215	ARG	1	0.853	0.943	67.317	0.010	0.010	0.000	0.000	0.000	0.000
147	B	216	ILE	0	-0.051	-0.027	66.197	0.001	0.001	0.000	0.000	0.000	0.000
148	B	217	ASP	-1	-0.872	-0.923	69.954	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	218	SER	0	-0.062	-0.058	68.252	0.001	0.001	0.000	0.000	0.000	0.000
150	B	219	ARG	1	0.806	0.882	70.500	0.011	0.011	0.000	0.000	0.000	0.000
151	B	220	ALA	0	-0.002	-0.010	71.972	0.000	0.000	0.000	0.000	0.000	0.000
152	B	221	GLU	-1	-0.777	-0.863	69.617	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	222	PRO	0	0.003	-0.009	71.863	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	223	LEU	0	0.044	0.031	64.599	0.000	0.000	0.000	0.000	0.000	0.000
155	B	224	GLU	-1	-0.711	-0.845	66.953	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	225	ARG	1	0.842	0.902	68.786	0.007	0.007	0.000	0.000	0.000	0.000
157	B	226	LEU	0	0.003	0.005	69.107	0.000	0.000	0.000	0.000	0.000	0.000
158	B	227	LEU	0	0.007	0.004	63.625	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	228	ARG	1	0.845	0.944	67.408	0.009	0.009	0.000	0.000	0.000	0.000
160	B	229	ASP	-1	-0.805	-0.870	69.140	-0.010	-0.010	0.000	0.000	0.000	0.000
161	B	230	GLU	-1	-0.802	-0.891	68.141	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	231	THR	0	-0.011	-0.019	64.301	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	232	ARG	1	0.831	0.908	66.945	0.011	0.011	0.000	0.000	0.000	0.000
164	B	233	LYS	1	0.810	0.883	69.914	0.009	0.009	0.000	0.000	0.000	0.000
165	B	234	ALA	0	-0.014	0.005	66.060	0.000	0.000	0.000	0.000	0.000	0.000
166	B	235	VAL	0	0.069	0.031	65.134	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	236	LEU	0	-0.030	-0.017	67.553	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	237	GLY	0	0.011	0.017	70.743	0.000	0.000	0.000	0.000	0.000	0.000
169	B	238	GLN	0	-0.006	-0.008	64.781	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	239	ILE	0	0.015	0.005	67.919	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	240	ALA	0	-0.031	-0.012	69.559	0.000	0.000	0.000	0.000	0.000	0.000
172	B	241	THR	0	-0.048	-0.038	69.178	0.000	0.000	0.000	0.000	0.000	0.000
173	B	242	HIS	1	0.820	0.918	64.230	0.019	0.019	0.000	0.000	0.000	0.000
174	B	243	PRO	0	0.075	0.034	69.321	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	244	GLU	-1	-0.792	-0.865	69.209	-0.022	-0.022	0.000	0.000	0.000	0.000
176	B	245	VAL	0	-0.002	0.011	65.591	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	246	ALA	0	-0.015	-0.014	68.471	0.000	0.000	0.000	0.000	0.000	0.000
178	B	247	ARG	1	0.778	0.857	71.504	0.022	0.022	0.000	0.000	0.000	0.000
179	B	248	GLN	0	-0.017	0.000	67.582	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	249	PRO	0	0.026	0.001	70.635	0.000	0.000	0.000	0.000	0.000	0.000
181	B	250	THR	0	0.009	0.000	66.477	0.001	0.001	0.000	0.000	0.000	0.000
182	B	251	VAL	0	0.036	0.033	66.811	0.000	0.000	0.000	0.000	0.000	0.000
183	B	252	ALA	0	0.020	0.013	69.245	0.001	0.001	0.000	0.000	0.000	0.000
184	B	253	ALA	0	-0.016	-0.005	70.904	0.001	0.001	0.000	0.000	0.000	0.000
185	B	254	ILE	0	-0.002	0.007	65.883	0.001	0.001	0.000	0.000	0.000	0.000
186	B	255	ALA	0	0.022	0.004	70.159	0.001	0.001	0.000	0.000	0.000	0.000
187	B	256	SER	0	0.008	-0.001	72.523	0.001	0.001	0.000	0.000	0.000	0.000
188	B	257	ARG	1	0.787	0.863	68.001	0.017	0.017	0.000	0.000	0.000	0.000
189	B	258	LEU	0	-0.034	-0.008	68.676	0.001	0.001	0.000	0.000	0.000	0.000
190	B	259	GLN	0	0.007	-0.010	72.891	0.001	0.001	0.000	0.000	0.000	0.000
191	B	260	SER	0	-0.109	-0.048	75.906	0.001	0.001	0.000	0.000	0.000	0.000
192	B	261	GLY	0	0.030	0.018	76.162	0.000	0.000	0.000	0.000	0.000	0.000
193	B	262	SER	0	-0.042	-0.009	71.041	0.000	0.000	0.000	0.000	0.000	0.000
194	B	263	GLY	0	-0.016	-0.028	69.142	0.000	0.000	0.000	0.000	0.000	0.000
195	B	264	VAL	0	0.015	0.005	63.996	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	265	THR	0	0.003	0.010	63.809	0.000	0.000	0.000	0.000	0.000	0.000
197	B	266	PHE	0	0.032	0.005	57.253	0.000	0.000	0.000	0.000	0.000	0.000
198	B	267	GLY	0	0.065	0.029	59.756	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	268	ASP	-1	-0.791	-0.855	61.466	-0.019	-0.019	0.000	0.000	0.000	0.000
200	B	269	LEU	0	-0.022	-0.017	59.687	0.000	0.000	0.000	0.000	0.000	0.000
201	B	270	ASP	-1	-0.912	-0.946	55.855	-0.029	-0.029	0.000	0.000	0.000	0.000
202	B	271	ARG	1	0.967	0.984	58.628	0.024	0.024	0.000	0.000	0.000	0.000
203	B	272	LEU	0	-0.020	-0.018	61.201	0.000	0.000	0.000	0.000	0.000	0.000
204	B	273	SER	0	-0.039	-0.015	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	274	ALA	0	-0.003	0.009	57.743	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	275	TYR	0	-0.045	-0.033	58.702	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	276	ILE	0	-0.070	-0.038	61.376	0.000	0.000	0.000	0.000	0.000	0.000
208	B	277	PRO	0	0.024	0.025	57.585	0.000	0.000	0.000	0.000	0.000	0.000
209	B	278	GLN	0	0.058	0.009	58.092	0.000	0.000	0.000	0.000	0.000	0.000
210	B	279	ILE	0	-0.070	-0.021	60.459	0.001	0.001	0.000	0.000	0.000	0.000
211	B	280	LYS	1	0.740	0.873	55.536	0.021	0.021	0.000	0.000	0.000	0.000
212	B	281	THR	0	0.064	0.028	52.757	0.001	0.001	0.000	0.000	0.000	0.000
213	B	282	LEU	0	-0.050	-0.029	55.037	0.001	0.001	0.000	0.000	0.000	0.000
214	B	283	ASN	0	0.024	0.011	49.468	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	284	ILE	0	-0.013	-0.012	53.286	0.001	0.001	0.000	0.000	0.000	0.000
216	B	285	THR	0	-0.028	-0.010	49.060	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	286	GLY	0	0.031	0.005	52.464	0.001	0.001	0.000	0.000	0.000	0.000
218	B	287	THR	0	-0.018	-0.016	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	288	ALA	0	0.014	0.021	52.394	0.002	0.002	0.000	0.000	0.000	0.000
220	B	289	MET	0	-0.035	-0.007	53.046	0.000	0.000	0.000	0.000	0.000	0.000
221	B	290	PHE	0	0.023	0.008	54.669	0.000	0.000	0.000	0.000	0.000	0.000
222	B	291	GLU	-1	-0.852	-0.913	54.617	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	292	GLY	0	0.002	-0.002	54.327	0.001	0.001	0.000	0.000	0.000	0.000
224	B	293	ARG	1	0.870	0.911	47.791	0.007	0.007	0.000	0.000	0.000	0.000
225	B	294	PRO	0	0.030	0.007	48.329	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	295	GLN	0	-0.014	-0.006	49.627	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	296	LEU	0	0.001	0.008	46.380	0.001	0.001	0.000	0.000	0.000	0.000
228	B	297	VAL	0	-0.047	-0.021	50.312	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	298	VAL	0	0.018	0.002	49.740	0.001	0.001	0.000	0.000	0.000	0.000
230	B	299	PHE	0	-0.019	-0.013	53.119	0.000	0.000	0.000	0.000	0.000	0.000
231	B	300	ASN	0	0.064	0.023	51.361	0.001	0.001	0.000	0.000	0.000	0.000
232	B	301	ALA	0	0.026	0.011	55.367	0.000	0.000	0.000	0.000	0.000	0.000
233	B	302	SER	0	-0.007	0.002	52.247	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	303	HIS	0	0.000	0.004	49.961	0.000	0.000	0.000	0.000	0.000	0.000
235	B	304	THR	0	-0.026	-0.024	55.382	0.001	0.001	0.000	0.000	0.000	0.000
236	B	305	PRO	0	0.038	0.036	58.291	0.001	0.001	0.000	0.000	0.000	0.000
237	B	306	ASP	-1	-0.913	-0.970	60.355	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	307	LEU	0	-0.039	-0.004	60.483	0.001	0.001	0.000	0.000	0.000	0.000
239	B	308	GLU	-1	-0.752	-0.861	63.198	-0.013	-0.013	0.000	0.000	0.000	0.000
240	B	309	VAL	0	0.035	0.006	61.015	0.001	0.001	0.000	0.000	0.000	0.000
241	B	310	ALA	0	-0.016	0.002	62.285	0.001	0.001	0.000	0.000	0.000	0.000
242	B	311	GLN	0	0.005	0.001	64.487	0.000	0.000	0.000	0.000	0.000	0.000
243	B	312	ALA	0	0.026	0.017	59.392	0.001	0.001	0.000	0.000	0.000	0.000
244	B	313	ALA	0	0.025	0.009	59.716	0.001	0.001	0.000	0.000	0.000	0.000
245	B	314	HIS	0	-0.065	-0.047	60.791	0.002	0.002	0.000	0.000	0.000	0.000
246	B	315	ILE	0	-0.001	-0.003	59.899	0.001	0.001	0.000	0.000	0.000	0.000
247	B	316	SER	0	0.002	-0.003	56.446	0.001	0.001	0.000	0.000	0.000	0.000
248	B	317	GLY	0	-0.031	-0.020	57.810	0.001	0.001	0.000	0.000	0.000	0.000
249	B	318	SER	0	-0.097	-0.049	60.096	0.001	0.001	0.000	0.000	0.000	0.000
250	B	319	PHE	0	-0.001	0.001	56.065	0.001	0.001	0.000	0.000	0.000	0.000
251	B	320	PRO	0	-0.008	0.004	54.818	0.001	0.001	0.000	0.000	0.000	0.000
252	B	349	ILE	0	0.010	-0.011	48.804	0.000	0.000	0.000	0.000	0.000	0.000
253	B	350	ASN	0	0.008	0.015	47.991	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	351	VAL	0	0.017	0.013	46.907	0.000	0.000	0.000	0.000	0.000	0.000
255	B	352	PRO	0	-0.012	-0.001	42.128	0.000	0.000	0.000	0.000	0.000	0.000
256	B	353	VAL	0	0.077	0.034	42.585	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	354	PRO	0	0.013	-0.008	39.154	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	355	GLU	-1	-0.846	-0.900	41.460	-0.024	-0.024	0.000	0.000	0.000	0.000
259	B	356	MET	0	-0.079	-0.027	44.345	0.000	0.000	0.000	0.000	0.000	0.000
260	B	357	ILE	0	-0.016	-0.003	41.423	0.000	0.000	0.000	0.000	0.000	0.000
261	B	358	ASP	-1	-0.862	-0.924	42.637	-0.033	-0.033	0.000	0.000	0.000	0.000
262	B	359	LYS	1	0.921	0.949	36.268	0.048	0.048	0.000	0.000	0.000	0.000
263	B	360	ASN	0	-0.049	-0.033	39.991	0.001	0.001	0.000	0.000	0.000	0.000
264	B	361	PHE	0	-0.027	-0.014	38.090	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	362	ASP	-1	-0.806	-0.891	37.607	-0.065	-0.065	0.000	0.000	0.000	0.000
266	B	363	SER	0	-0.043	-0.050	36.809	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	364	GLY	0	0.013	0.009	33.873	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	365	PRO	0	-0.031	-0.019	30.176	0.004	0.004	0.000	0.000	0.000	0.000
269	B	366	LEU	0	-0.025	-0.006	32.752	0.004	0.004	0.000	0.000	0.000	0.000
270	B	367	ARG	1	0.753	0.857	34.951	0.048	0.048	0.000	0.000	0.000	0.000
271	B	368	ARG	1	0.956	0.978	37.266	0.048	0.048	0.000	0.000	0.000	0.000
272	B	369	ASN	0	-0.029	-0.021	40.728	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	370	ASP	-1	-0.717	-0.832	40.498	-0.037	-0.037	0.000	0.000	0.000	0.000
274	B	371	ASN	0	-0.040	-0.026	41.819	0.002	0.002	0.000	0.000	0.000	0.000
275	B	372	LEU	0	0.000	0.009	44.195	0.000	0.000	0.000	0.000	0.000	0.000
276	B	373	ILE	0	0.001	-0.002	42.475	0.000	0.000	0.000	0.000	0.000	0.000
277	B	374	LEU	0	-0.016	-0.006	46.409	0.002	0.002	0.000	0.000	0.000	0.000
278	B	375	GLU	-1	-0.867	-0.946	44.077	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	376	PHE	0	0.000	0.008	48.817	0.001	0.001	0.000	0.000	0.000	0.000
280	B	377	GLU	-1	-0.847	-0.906	47.132	0.008	0.008	0.000	0.000	0.000	0.000
281	B	395	LYS	1	0.831	0.890	27.247	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	396	GLY	0	-0.004	0.005	29.338	0.004	0.004	0.000	0.000	0.000	0.000
283	B	397	TRP	0	-0.018	-0.019	20.693	0.000	0.000	0.000	0.000	0.000	0.000
284	B	398	VAL	0	0.016	-0.002	26.162	0.003	0.003	0.000	0.000	0.000	0.000
285	B	399	VAL	0	-0.029	-0.006	19.944	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	400	GLY	0	0.045	0.036	22.531	-0.012	-0.012	0.000	0.000	0.000	0.000
287	B	401	VAL	0	-0.020	-0.006	22.887	0.000	0.000	0.000	0.000	0.000	0.000
288	B	402	PRO	0	-0.007	0.001	18.211	-0.007	-0.007	0.000	0.000	0.000	0.000
289	B	413	GLU	-1	-0.753	-0.876	35.022	-0.040	-0.040	0.000	0.000	0.000	0.000
290	B	414	GLY	0	0.028	0.019	32.677	0.004	0.004	0.000	0.000	0.000	0.000
291	B	415	LEU	0	0.040	0.005	33.710	0.001	0.001	0.000	0.000	0.000	0.000
292	B	416	GLU	-1	-0.845	-0.906	29.128	-0.005	-0.005	0.000	0.000	0.000	0.000
293	B	417	GLU	-1	-0.757	-0.830	33.533	-0.037	-0.037	0.000	0.000	0.000	0.000
294	B	418	LEU	0	0.042	0.006	35.024	0.002	0.002	0.000	0.000	0.000	0.000
295	B	419	ARG	1	0.768	0.878	33.458	0.012	0.012	0.000	0.000	0.000	0.000
296	B	420	GLU	-1	-0.830	-0.893	34.674	-0.018	-0.018	0.000	0.000	0.000	0.000
297	B	421	GLN	0	-0.032	-0.017	38.254	0.000	0.000	0.000	0.000	0.000	0.000
298	B	422	THR	0	-0.037	-0.022	41.555	0.000	0.000	0.000	0.000	0.000	0.000
299	B	423	VAL	0	-0.026	-0.015	43.525	0.001	0.001	0.000	0.000	0.000	0.000
300	B	424	VAL	0	0.001	0.008	45.107	0.000	0.000	0.000	0.000	0.000	0.000
301	B	425	VAL	0	-0.004	-0.001	47.725	0.000	0.000	0.000	0.000	0.000	0.000
302	B	426	PRO	0	-0.036	-0.011	51.556	0.002	0.002	0.000	0.000	0.000	0.000
303	B	447	PRO	0	0.005	-0.024	66.686	0.000	0.000	0.000	0.000	0.000	0.000
304	B	448	ASP	-1	-0.884	-0.930	66.806	0.000	0.000	0.000	0.000	0.000	0.000
305	B	449	GLU	-1	-0.920	-0.956	66.404	0.004	0.004	0.000	0.000	0.000	0.000
306	B	450	ILE	0	0.006	-0.003	62.384	0.000	0.000	0.000	0.000	0.000	0.000
307	B	451	LYS	1	0.797	0.893	62.333	0.001	0.001	0.000	0.000	0.000	0.000
308	B	452	ALA	0	0.025	0.015	62.149	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	453	HIS	0	0.061	0.037	58.498	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	454	LEU	0	-0.052	-0.035	57.232	0.000	0.000	0.000	0.000	0.000	0.000
311	B	455	GLN	0	-0.081	-0.053	57.249	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	456	GLU	-1	-0.909	-0.949	57.752	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	457	ARG	1	0.907	0.953	53.297	-0.005	-0.005	0.000	0.000	0.000	0.000
314	B	458	LEU	0	-0.069	-0.029	51.841	0.000	0.000	0.000	0.000	0.000	0.000
315	B	459	GLN	0	-0.044	-0.033	53.115	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	460	GLU	-1	-0.866	-0.931	53.137	0.000	0.000	0.000	0.000	0.000	0.000
317	B	461	ARG	1	0.887	0.941	47.726	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	462	VAL	0	0.005	-0.010	48.683	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	463	GLY	0	0.032	0.016	49.721	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	464	GLU	-1	-0.832	-0.903	47.112	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	465	HIS	0	-0.088	-0.046	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	466	LEU	0	-0.005	-0.016	45.088	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	467	GLU	-1	-0.861	-0.931	46.519	-0.014	-0.014	0.000	0.000	0.000	0.000
324	B	468	LYS	1	0.823	0.900	42.072	0.005	0.005	0.000	0.000	0.000	0.000
325	B	469	ARG	1	0.828	0.900	41.234	0.029	0.029	0.000	0.000	0.000	0.000
326	B	470	LEU	0	-0.031	-0.015	41.568	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	471	GLN	0	-0.048	-0.022	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	472	ALA	0	-0.030	0.006	37.341	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	473	SER	0	0.005	-0.004	35.068	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	474	GLU	-1	-0.820	-0.893	33.709	-0.058	-0.058	0.000	0.000	0.000	0.000
331	B	475	ARG	1	0.856	0.908	28.395	0.062	0.062	0.000	0.000	0.000	0.000
332	B	476	HIS	0	-0.029	-0.002	28.410	-0.005	-0.005	0.000	0.000	0.000	0.000
333	B	477	THR	0	0.002	-0.010	22.831	0.004	0.004	0.000	0.000	0.000	0.000
334	B	478	PHE	0	0.003	0.016	25.274	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	479	ALA	0	0.014	-0.010	22.483	-0.009	-0.009	0.000	0.000	0.000	0.000
336	B	480	SER	0	-0.043	-0.021	23.500	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	481	LEU	0	0.061	0.019	26.608	0.007	0.007	0.000	0.000	0.000	0.000
338	B	482	ASP	-1	-0.800	-0.875	29.936	-0.117	-0.117	0.000	0.000	0.000	0.000
339	B	483	GLU	-1	-0.780	-0.901	26.289	-0.176	-0.176	0.000	0.000	0.000	0.000
340	B	484	ALA	0	0.000	0.005	29.735	0.008	0.008	0.000	0.000	0.000	0.000
341	B	485	LEU	0	-0.019	-0.019	31.367	0.010	0.010	0.000	0.000	0.000	0.000
342	B	486	LEU	0	-0.055	-0.025	32.548	0.007	0.007	0.000	0.000	0.000	0.000
343	B	487	ALA	0	-0.027	-0.007	32.299	0.006	0.006	0.000	0.000	0.000	0.000
344	B	488	LEU	0	-0.024	0.006	34.449	0.007	0.007	0.000	0.000	0.000	0.000
345	B	489	ASP	-1	-0.755	-0.877	37.454	-0.063	-0.063	0.000	0.000	0.000	0.000
346	B	490	ASP	-1	-0.719	-0.842	40.980	-0.072	-0.072	0.000	0.000	0.000	0.000
347	B	491	SER	0	0.002	0.021	43.540	0.001	0.001	0.000	0.000	0.000	0.000
348	B	492	MET	0	-0.071	-0.019	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	493	LEU	0	0.032	0.015	38.379	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	494	THR	0	-0.038	-0.037	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	495	SER	0	-0.052	-0.047	42.610	0.002	0.002	0.000	0.000	0.000	0.000
352	B	496	VAL	0	-0.008	0.000	37.548	0.001	0.001	0.000	0.000	0.000	0.000
353	B	497	ALA	0	0.029	0.019	40.830	0.000	0.000	0.000	0.000	0.000	0.000
354	B	498	GLN	0	-0.062	-0.026	42.819	0.001	0.001	0.000	0.000	0.000	0.000
355	B	499	GLN	0	-0.066	-0.042	41.698	0.005	0.005	0.000	0.000	0.000	0.000
356	B	500	ASN	0	-0.003	0.005	38.655	0.003	0.003	0.000	0.000	0.000	0.000
357	B	501	PRO	0	0.050	0.041	39.990	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	502	GLU	-1	-0.791	-0.891	38.233	-0.086	-0.086	0.000	0.000	0.000	0.000
359	B	503	ILE	0	-0.089	-0.036	34.705	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	504	THR	0	-0.054	-0.041	36.153	-0.004	-0.004	0.000	0.000	0.000	0.000
361	B	505	ASP	-1	-0.857	-0.924	38.784	-0.082	-0.082	0.000	0.000	0.000	0.000
362	B	506	GLY	0	-0.043	-0.026	38.227	0.002	0.002	0.000	0.000	0.000	0.000
363	B	507	ALA	0	0.057	0.025	36.520	0.000	0.000	0.000	0.000	0.000	0.000
364	B	508	VAL	0	0.010	0.004	38.433	0.003	0.003	0.000	0.000	0.000	0.000
365	B	509	ALA	0	0.004	-0.001	42.097	0.003	0.003	0.000	0.000	0.000	0.000
366	B	510	PHE	0	-0.069	-0.039	38.138	0.002	0.002	0.000	0.000	0.000	0.000
367	B	511	ARG	1	0.828	0.900	38.241	0.086	0.086	0.000	0.000	0.000	0.000
368	B	512	GLN	0	-0.010	-0.011	42.505	0.002	0.002	0.000	0.000	0.000	0.000
369	B	513	LYS	1	0.958	0.995	41.803	0.093	0.093	0.000	0.000	0.000	0.000
370	B	514	ALA	0	0.030	0.020	42.225	0.001	0.001	0.000	0.000	0.000	0.000
371	B	515	ARG	1	0.736	0.826	42.974	0.072	0.072	0.000	0.000	0.000	0.000
372	B	516	ASP	-1	-0.894	-0.936	47.196	-0.060	-0.060	0.000	0.000	0.000	0.000
373	B	517	ALA	0	-0.024	-0.017	46.405	0.002	0.002	0.000	0.000	0.000	0.000
374	B	518	PHE	0	0.009	-0.010	42.292	0.002	0.002	0.000	0.000	0.000	0.000
375	B	519	THR	0	-0.021	-0.011	48.344	0.003	0.003	0.000	0.000	0.000	0.000
376	B	520	GLU	-1	-0.818	-0.881	51.669	-0.059	-0.059	0.000	0.000	0.000	0.000
377	B	521	LEU	0	0.000	-0.001	47.681	0.002	0.002	0.000	0.000	0.000	0.000
378	B	522	THR	0	0.012	0.014	51.597	0.000	0.000	0.000	0.000	0.000	0.000
379	B	523	VAL	0	-0.005	-0.002	53.610	0.002	0.002	0.000	0.000	0.000	0.000
380	B	524	ALA	0	-0.018	0.006	54.153	0.002	0.002	0.000	0.000	0.000	0.000
381	B	525	ILE	0	-0.016	-0.019	51.115	0.001	0.001	0.000	0.000	0.000	0.000
382	B	526	VAL	0	-0.006	0.002	55.706	0.002	0.002	0.000	0.000	0.000	0.000
383	B	527	SER	0	-0.060	-0.048	58.910	0.002	0.002	0.000	0.000	0.000	0.000
384	B	528	ALA	0	-0.031	-0.005	58.188	0.001	0.001	0.000	0.000	0.000	0.000
385	B	529	ASN	0	-0.108	-0.053	60.158	0.002	0.002	0.000	0.000	0.000	0.000
386	B	530	GLY	0	0.012	0.006	59.828	0.002	0.002	0.000	0.000	0.000	0.000
387	B	531	LEU	0	0.004	0.009	53.453	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	532	ALA	0	-0.006	-0.003	55.249	-0.002	-0.002	0.000	0.000	0.000	0.000
389	B	533	GLY	0	0.039	0.011	57.595	0.001	0.001	0.000	0.000	0.000	0.000
390	B	534	ARG	1	0.893	0.944	57.804	0.040	0.040	0.000	0.000	0.000	0.000
391	B	535	LEU	0	-0.018	-0.008	56.397	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	536	LYS	1	0.843	0.914	48.634	0.064	0.064	0.000	0.000	0.000	0.000
393	B	537	LEU	0	0.029	0.015	49.655	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	538	ASP	-1	-0.761	-0.889	54.187	-0.050	-0.050	0.000	0.000	0.000	0.000
395	B	539	GLU	-1	-0.891	-0.909	54.266	-0.061	-0.061	0.000	0.000	0.000	0.000
396	B	540	ALA	0	0.049	0.033	54.088	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	541	MET	0	-0.007	-0.006	51.984	-0.002	-0.002	0.000	0.000	0.000	0.000
398	B	542	ARG	1	0.835	0.922	49.916	0.061	0.061	0.000	0.000	0.000	0.000
399	B	543	SER	0	-0.015	-0.037	49.256	-0.004	-0.004	0.000	0.000	0.000	0.000
400	B	544	ALA	0	0.023	0.020	49.474	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	545	LEU	0	-0.019	-0.020	45.515	-0.003	-0.003	0.000	0.000	0.000	0.000
402	B	546	GLN	0	0.012	-0.004	45.051	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	547	ARG	1	0.753	0.847	44.943	0.061	0.061	0.000	0.000	0.000	0.000
404	B	548	LEU	0	0.026	0.022	42.735	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	549	ASP	-1	-0.787	-0.893	40.723	-0.096	-0.096	0.000	0.000	0.000	0.000
406	B	550	ALA	0	-0.075	-0.035	39.993	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	551	LEU	0	-0.044	-0.022	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	552	ALA	0	-0.011	-0.003	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
409	B	553	ASP	-1	-0.895	-0.929	35.258	-0.131	-0.131	0.000	0.000	0.000	0.000
410	B	554	THR	0	-0.018	-0.029	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
411	B	555	PRO	0	0.012	-0.004	27.496	0.009	0.009	0.000	0.000	0.000	0.000
412	B	556	GLU	-1	-0.833	-0.898	27.302	-0.174	-0.174	0.000	0.000	0.000	0.000
413	B	557	ARG	1	0.793	0.860	30.921	0.135	0.135	0.000	0.000	0.000	0.000
414	B	558	LEU	0	-0.030	-0.009	33.332	0.008	0.008	0.000	0.000	0.000	0.000
415	B	559	ALA	0	-0.023	-0.014	31.938	0.008	0.008	0.000	0.000	0.000	0.000
416	B	560	TRP	0	0.046	0.017	34.030	0.007	0.007	0.000	0.000	0.000	0.000
417	B	561	LEU	0	0.003	-0.004	36.110	0.007	0.007	0.000	0.000	0.000	0.000
418	B	562	ALA	0	-0.004	-0.009	36.826	0.006	0.006	0.000	0.000	0.000	0.000
419	B	563	ALA	0	-0.017	-0.003	36.650	0.005	0.005	0.000	0.000	0.000	0.000
420	B	564	GLU	-1	-0.795	-0.860	38.739	-0.069	-0.069	0.000	0.000	0.000	0.000
421	B	565	LEU	0	-0.067	-0.030	41.685	0.004	0.004	0.000	0.000	0.000	0.000
422	B	566	ASN	0	-0.074	-0.064	40.921	0.006	0.006	0.000	0.000	0.000	0.000
423	B	567	HIS	0	0.000	0.007	43.100	0.002	0.002	0.000	0.000	0.000	0.000
424	B	568	ALA	0	0.017	0.000	44.944	0.001	0.001	0.000	0.000	0.000	0.000
425	B	569	ASP	-1	-0.879	-0.930	47.360	-0.043	-0.043	0.000	0.000	0.000	0.000
426	B	570	ASN	0	-0.038	-0.011	48.557	0.004	0.004	0.000	0.000	0.000	0.000
427	B	571	VAL	0	0.063	0.010	50.465	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	572	ASP	-1	-0.893	-0.932	53.062	-0.045	-0.045	0.000	0.000	0.000	0.000
429	B	573	HIS	0	-0.015	-0.025	47.588	-0.003	-0.003	0.000	0.000	0.000	0.000
430	B	574	GLN	0	-0.022	-0.013	47.916	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	575	GLN	0	-0.033	-0.032	49.619	0.001	0.001	0.000	0.000	0.000	0.000
432	B	576	LEU	0	-0.014	-0.008	48.258	0.000	0.000	0.000	0.000	0.000	0.000
433	B	577	LEU	0	-0.024	-0.015	44.072	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	578	ASP	-1	-0.885	-0.937	47.576	-0.050	-0.050	0.000	0.000	0.000	0.000
435	B	579	ALA	0	-0.052	-0.016	50.020	0.000	0.000	0.000	0.000	0.000	0.000
436	B	580	MET	0	-0.036	-0.022	47.612	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	581	ARG	1	0.940	0.971	45.022	0.052	0.052	0.000	0.000	0.000	0.000
438	B	582	GLY	0	-0.050	-0.026	44.421	0.002	0.002	0.000	0.000	0.000	0.000
439	B	583	GLN	0	-0.034	-0.002	45.480	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	584	THR	0	0.016	0.008	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
441	B	585	VAL	0	-0.007	-0.006	43.294	0.005	0.005	0.000	0.000	0.000	0.000
442	B	586	GLN	0	-0.028	-0.022	43.675	-0.003	-0.003	0.000	0.000	0.000	0.000
443	B	587	SER	0	0.006	0.006	43.038	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	588	PRO	0	0.018	0.002	37.776	0.001	0.001	0.000	0.000	0.000	0.000
445	B	589	VAL	0	0.063	0.032	38.824	-0.002	-0.002	0.000	0.000	0.000	0.000
446	B	590	LEU	0	0.021	0.012	40.238	0.001	0.001	0.000	0.000	0.000	0.000
447	B	591	ALA	0	-0.019	-0.016	39.401	0.002	0.002	0.000	0.000	0.000	0.000
448	B	592	ALA	0	-0.019	-0.007	36.264	0.000	0.000	0.000	0.000	0.000	0.000
449	B	593	ALA	0	0.049	0.023	37.744	0.000	0.000	0.000	0.000	0.000	0.000
450	B	594	LEU	0	-0.002	0.012	40.427	0.004	0.004	0.000	0.000	0.000	0.000
451	B	595	ALA	0	-0.056	-0.027	36.665	0.003	0.003	0.000	0.000	0.000	0.000
452	B	596	GLU	-1	-0.771	-0.861	36.004	-0.090	-0.090	0.000	0.000	0.000	0.000
453	B	597	ALA	0	0.058	0.041	38.297	0.003	0.003	0.000	0.000	0.000	0.000
454	B	598	GLN	0	-0.043	-0.009	40.107	0.007	0.007	0.000	0.000	0.000	0.000
455	B	599	ARG	1	0.883	0.925	33.874	0.105	0.105	0.000	0.000	0.000	0.000
456	B	600	ARG	1	0.835	0.910	37.571	0.079	0.079	0.000	0.000	0.000	0.000
457	B	601	LYS	1	0.958	0.980	40.231	0.051	0.051	0.000	0.000	0.000	0.000
458	B	602	VAL	0	-0.046	-0.026	37.816	0.005	0.005	0.000	0.000	0.000	0.000
459	B	603	ALA	0	0.065	0.028	37.522	0.004	0.004	0.000	0.000	0.000	0.000
460	B	604	VAL	0	-0.006	-0.001	39.113	0.004	0.004	0.000	0.000	0.000	0.000
461	B	605	ILE	0	-0.027	-0.009	42.678	0.004	0.004	0.000	0.000	0.000	0.000
462	B	606	ALA	0	0.001	0.001	38.251	0.004	0.004	0.000	0.000	0.000	0.000
463	B	607	GLU	-1	-0.737	-0.829	40.259	-0.029	-0.029	0.000	0.000	0.000	0.000
464	B	608	ASN	0	-0.046	-0.031	41.582	0.002	0.002	0.000	0.000	0.000	0.000
465	B	609	ILE	0	0.015	0.013	42.043	0.003	0.003	0.000	0.000	0.000	0.000
466	B	610	ARG	1	0.714	0.803	38.261	0.029	0.029	0.000	0.000	0.000	0.000
467	B	611	LYS	1	0.848	0.903	41.810	0.031	0.031	0.000	0.000	0.000	0.000
468	B	612	GLU	-1	-0.839	-0.901	45.044	-0.021	-0.021	0.000	0.000	0.000	0.000
469	B	613	VAL	0	-0.075	-0.043	44.108	0.003	0.003	0.000	0.000	0.000	0.000
470	B	614	ILE	0	0.005	0.008	38.774	0.003	0.003	0.000	0.000	0.000	0.000
471	B	615	PHE	0	0.041	0.026	42.861	0.004	0.004	0.000	0.000	0.000	0.000
472	B	616	PRO	0	-0.005	0.000	44.160	0.003	0.003	0.000	0.000	0.000	0.000
473	B	617	SER	0	-0.045	-0.054	44.923	0.002	0.002	0.000	0.000	0.000	0.000
474	B	618	LEU	0	-0.032	0.000	38.744	0.003	0.003	0.000	0.000	0.000	0.000
475	B	619	TYR	0	0.008	0.004	39.935	0.004	0.004	0.000	0.000	0.000	0.000
476	B	620	ARG	1	0.849	0.942	45.029	-0.003	-0.003	0.000	0.000	0.000	0.000
477	B	621	PRO	0	-0.009	-0.018	46.958	0.002	0.002	0.000	0.000	0.000	0.000
478	B	622	GLY	0	-0.004	-0.005	47.977	0.000	0.000	0.000	0.000	0.000	0.000
479	B	623	GLN	0	-0.051	-0.026	43.257	0.003	0.003	0.000	0.000	0.000	0.000
480	B	624	PRO	0	0.025	0.015	43.026	0.001	0.001	0.000	0.000	0.000	0.000
481	B	625	ASP	-1	-0.845	-0.931	37.950	0.028	0.028	0.000	0.000	0.000	0.000
482	B	626	SER	0	-0.004	-0.001	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
483	B	627	ASN	0	0.024	0.007	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
484	B	628	VAL	0	-0.007	0.003	37.512	-0.004	-0.004	0.000	0.000	0.000	0.000
485	B	629	ALA	0	-0.010	-0.007	34.056	-0.004	-0.004	0.000	0.000	0.000	0.000
486	B	630	LEU	0	-0.027	0.001	34.739	-0.004	-0.004	0.000	0.000	0.000	0.000
487	B	631	LEU	0	-0.007	-0.006	36.490	-0.005	-0.005	0.000	0.000	0.000	0.000
488	B	632	ARG	1	0.960	0.980	33.757	-0.008	-0.008	0.000	0.000	0.000	0.000
489	B	633	ARG	1	0.823	0.900	31.134	0.012	0.012	0.000	0.000	0.000	0.000
490	B	634	ALA	0	0.036	0.016	33.094	-0.006	-0.006	0.000	0.000	0.000	0.000
491	B	635	GLU	-1	-0.875	-0.950	35.550	-0.022	-0.022	0.000	0.000	0.000	0.000
492	B	636	GLU	-1	-0.809	-0.894	27.916	-0.050	-0.050	0.000	0.000	0.000	0.000
493	B	637	GLN	0	-0.033	-0.027	31.483	-0.004	-0.004	0.000	0.000	0.000	0.000
494	B	638	LEU	0	-0.018	-0.012	32.838	-0.006	-0.006	0.000	0.000	0.000	0.000
495	B	639	ARG	1	0.794	0.873	29.361	0.043	0.043	0.000	0.000	0.000	0.000
496	B	640	HIS	0	-0.083	-0.040	28.302	-0.011	-0.011	0.000	0.000	0.000	0.000
497	B	641	ALA	0	-0.045	-0.002	31.659	-0.007	-0.007	0.000	0.000	0.000	0.000
498	B	642	THR	0	-0.044	-0.040	31.552	-0.001	-0.001	0.000	0.000	0.000	0.000
499	B	643	SER	0	-0.041	-0.051	34.708	0.002	0.002	0.000	0.000	0.000	0.000
500	B	644	PRO	0	0.038	-0.014	37.466	0.003	0.003	0.000	0.000	0.000	0.000
501	B	645	ALA	0	-0.021	0.010	36.469	0.005	0.005	0.000	0.000	0.000	0.000
502	B	646	GLU	-1	-0.730	-0.822	32.459	-0.075	-0.075	0.000	0.000	0.000	0.000
503	B	647	ILE	0	0.006	0.012	35.561	0.005	0.005	0.000	0.000	0.000	0.000
504	B	648	ASN	0	0.021	-0.004	38.657	0.007	0.007	0.000	0.000	0.000	0.000
505	B	649	GLN	0	-0.023	-0.002	34.357	0.002	0.002	0.000	0.000	0.000	0.000
506	B	650	ALA	0	0.029	0.018	36.244	0.005	0.005	0.000	0.000	0.000	0.000
507	B	651	LEU	0	-0.034	-0.015	37.364	0.005	0.005	0.000	0.000	0.000	0.000
508	B	652	ASN	0	-0.022	-0.014	38.726	0.005	0.005	0.000	0.000	0.000	0.000
509	B	653	ASP	-1	-0.751	-0.829	34.720	-0.021	-0.021	0.000	0.000	0.000	0.000
510	B	654	ILE	0	-0.006	0.002	38.136	0.005	0.005	0.000	0.000	0.000	0.000
511	B	655	VAL	0	-0.074	-0.047	40.878	0.004	0.004	0.000	0.000	0.000	0.000
512	B	656	ASP	-1	-0.920	-0.960	40.301	-0.011	-0.011	0.000	0.000	0.000	0.000
513	B	657	ASN	0	-0.094	-0.055	37.899	0.006	0.006	0.000	0.000	0.000	0.000
514	B	658	TYR	0	-0.006	0.008	40.791	0.003	0.003	0.000	0.000	0.000	0.000
515	B	659	SER	0	-0.052	-0.022	42.923	0.001	0.001	0.000	0.000	0.000	0.000
516	B	673	THR	0	0.002	-0.026	51.685	0.001	0.001	0.000	0.000	0.000	0.000
517	B	674	THR	0	0.005	0.017	45.090	-0.002	-0.002	0.000	0.000	0.000	0.000
518	B	675	VAL	0	0.059	0.034	45.726	-0.002	-0.002	0.000	0.000	0.000	0.000
519	B	676	GLU	-1	-0.832	-0.901	47.639	-0.009	-0.009	0.000	0.000	0.000	0.000
520	B	677	MET	0	0.003	0.021	48.523	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	678	ALA	0	0.028	0.020	44.234	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	679	LYS	1	0.816	0.881	46.079	0.006	0.006	0.000	0.000	0.000	0.000
523	B	680	ALA	0	0.003	0.014	48.120	-0.002	-0.002	0.000	0.000	0.000	0.000
524	B	681	TRP	0	-0.036	-0.019	45.629	-0.003	-0.003	0.000	0.000	0.000	0.000
525	B	682	ARG	1	0.866	0.945	43.028	0.019	0.019	0.000	0.000	0.000	0.000
526	B	683	ASN	0	-0.089	-0.060	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:55:LEU)