FMO DATABASE

FMODB ID: 724LK

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	OptHSide
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	-9757096.133744
FMO2-HF: Nuclear repulsion	9557245.493144
FMO2-HF: Total energy	-199850.6406
FMO2-MP2: Total energy	-200438.024525

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.
-11.432	-6.492	1.823	-2.503	-4.259	-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 : -0.027 / q_NPA : -0.023

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	-0.874	-0.945	3.522	-4.100	-2.408	0.004	-0.776	-0.920	0.002
4	B	58	SER	0	0.028	0.037	6.101	-0.331	-0.331	0.000	0.000	0.000	0.000
5	B	59	VAL	0	-0.096	-0.041	2.257	-0.344	0.567	1.345	-0.533	-1.722	-0.004
6	B	60	SER	0	-0.026	-0.025	2.783	-4.808	-2.689	0.476	-1.185	-1.410	-0.013
7	B	61	ASP	-1	-0.917	-0.946	4.658	-1.689	-1.528	-0.001	-0.007	-0.153	0.000
8	B	62	VAL	0	-0.035	-0.034	4.752	0.054	0.111	-0.001	-0.002	-0.054	0.000
9	B	63	ARG	1	0.942	0.979	7.503	0.734	0.734	0.000	0.000	0.000	0.000
10	B	64	PHE	0	0.008	0.004	10.994	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	65	SER	0	-0.025	-0.019	13.479	0.001	0.001	0.000	0.000	0.000	0.000
12	B	66	SER	0	0.011	0.016	15.663	0.026	0.026	0.000	0.000	0.000	0.000
13	B	67	PRO	0	0.035	0.001	17.642	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	68	GLN	0	0.008	0.011	16.246	0.042	0.042	0.000	0.000	0.000	0.000
15	B	69	GLY	0	0.029	0.022	18.532	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	70	GLN	0	-0.078	-0.052	14.231	-0.049	-0.049	0.000	0.000	0.000	0.000
17	B	71	GLY	0	0.055	0.023	18.326	0.004	0.004	0.000	0.000	0.000	0.000
18	B	72	GLU	-1	-0.983	-0.987	20.022	-0.119	-0.119	0.000	0.000	0.000	0.000
19	B	73	SER	0	-0.042	-0.036	23.722	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	74	ARG	1	0.888	0.956	25.851	0.179	0.179	0.000	0.000	0.000	0.000
21	B	75	THR	0	0.005	-0.023	29.791	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	76	LEU	0	-0.057	-0.024	30.868	0.003	0.003	0.000	0.000	0.000	0.000
23	B	77	THR	0	-0.005	-0.014	34.189	0.005	0.005	0.000	0.000	0.000	0.000
24	B	78	ASP	-1	-0.921	-0.974	35.671	-0.072	-0.072	0.000	0.000	0.000	0.000
25	B	79	SER	0	-0.017	-0.013	37.716	0.005	0.005	0.000	0.000	0.000	0.000
26	B	80	ALA	0	0.012	0.016	39.524	0.004	0.004	0.000	0.000	0.000	0.000
27	B	81	GLY	0	0.018	0.009	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	82	PRO	0	-0.003	-0.012	43.793	0.001	0.001	0.000	0.000	0.000	0.000
29	B	83	ARG	1	0.864	0.928	38.856	0.069	0.069	0.000	0.000	0.000	0.000
30	B	84	GLN	0	-0.006	0.004	39.838	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	85	ILE	0	0.017	0.009	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	86	THR	0	-0.001	0.015	33.147	0.003	0.003	0.000	0.000	0.000	0.000
33	B	87	LEU	0	-0.009	0.003	31.879	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	88	ARG	1	0.827	0.895	28.183	0.107	0.107	0.000	0.000	0.000	0.000
35	B	89	GLN	0	-0.042	-0.019	26.485	0.000	0.000	0.000	0.000	0.000	0.000
36	B	90	PHE	0	0.003	0.004	21.823	0.008	0.008	0.000	0.000	0.000	0.000
37	B	91	GLU	-1	-0.848	-0.903	20.772	-0.222	-0.222	0.000	0.000	0.000	0.000
38	B	92	ASN	0	-0.043	-0.028	17.869	0.016	0.016	0.000	0.000	0.000	0.000
39	B	93	GLY	0	-0.012	-0.004	20.881	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	94	VAL	0	0.001	0.011	20.154	0.016	0.016	0.000	0.000	0.000	0.000
41	B	95	THR	0	-0.018	-0.020	23.382	0.016	0.016	0.000	0.000	0.000	0.000
42	B	96	GLU	-1	-0.856	-0.903	25.937	-0.123	-0.123	0.000	0.000	0.000	0.000
43	B	97	LEU	0	0.009	0.006	27.579	0.007	0.007	0.000	0.000	0.000	0.000
44	B	98	GLN	0	0.013	0.001	30.829	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	99	LEU	0	-0.001	0.011	32.907	0.001	0.001	0.000	0.000	0.000	0.000
46	B	100	SER	0	0.064	0.036	36.359	0.000	0.000	0.000	0.000	0.000	0.000
47	B	101	ARG	1	0.817	0.878	35.991	0.050	0.050	0.000	0.000	0.000	0.000
48	B	102	PRO	0	-0.017	0.012	38.547	0.001	0.001	0.000	0.000	0.000	0.000
49	B	103	PRO	0	0.017	0.003	41.466	0.004	0.004	0.000	0.000	0.000	0.000
50	B	104	LEU	0	0.017	0.015	45.005	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	105	THR	0	0.021	-0.002	46.533	0.001	0.001	0.000	0.000	0.000	0.000
52	B	106	SER	0	-0.045	0.006	46.385	0.002	0.002	0.000	0.000	0.000	0.000
53	B	107	LEU	0	0.039	0.017	47.960	0.001	0.001	0.000	0.000	0.000	0.000
54	B	108	VAL	0	0.016	-0.007	46.369	0.000	0.000	0.000	0.000	0.000	0.000
55	B	109	LEU	0	-0.034	-0.024	49.475	0.002	0.002	0.000	0.000	0.000	0.000
56	B	110	SER	0	0.041	0.017	47.473	0.000	0.000	0.000	0.000	0.000	0.000
57	B	111	GLY	0	0.054	0.034	50.133	0.002	0.002	0.000	0.000	0.000	0.000
58	B	112	GLY	0	0.028	-0.020	53.043	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	113	GLY	0	-0.002	0.008	56.467	0.001	0.001	0.000	0.000	0.000	0.000
60	B	114	ALA	0	0.027	0.007	59.708	0.000	0.000	0.000	0.000	0.000	0.000
61	B	115	LYS	1	0.891	0.933	52.841	0.004	0.004	0.000	0.000	0.000	0.000
62	B	116	GLY	0	0.017	0.009	57.173	0.000	0.000	0.000	0.000	0.000	0.000
63	B	117	ALA	0	-0.010	-0.002	58.190	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	118	ALA	0	0.053	0.020	56.314	0.000	0.000	0.000	0.000	0.000	0.000
65	B	119	TYR	0	0.026	-0.006	53.159	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	120	PRO	0	0.002	-0.002	57.420	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	121	GLY	0	0.048	0.031	57.804	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	122	ALA	0	0.010	0.001	53.511	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	123	MET	0	-0.041	-0.016	55.025	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	124	LEU	0	0.011	0.007	57.323	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	125	ALA	0	0.051	0.041	53.722	0.000	0.000	0.000	0.000	0.000	0.000
72	B	126	LEU	0	-0.011	-0.011	51.168	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	127	GLU	-1	-0.966	-0.990	54.599	-0.021	-0.021	0.000	0.000	0.000	0.000
74	B	128	GLU	-1	-0.876	-0.917	56.134	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	129	LYS	1	0.793	0.891	51.804	0.019	0.019	0.000	0.000	0.000	0.000
76	B	130	GLY	0	-0.002	0.011	53.700	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	131	MET	0	-0.039	-0.033	47.800	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	132	LEU	0	0.030	0.017	53.028	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	133	ASP	-1	-0.835	-0.916	55.492	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	134	GLY	0	-0.001	0.007	52.083	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	135	ILE	0	-0.020	0.003	50.421	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	136	ARG	1	0.827	0.907	50.664	0.038	0.038	0.000	0.000	0.000	0.000
83	B	137	SER	0	0.034	0.021	49.794	0.000	0.000	0.000	0.000	0.000	0.000
84	B	138	MET	0	-0.043	-0.007	51.726	0.001	0.001	0.000	0.000	0.000	0.000
85	B	139	SER	0	0.058	0.020	49.132	0.000	0.000	0.000	0.000	0.000	0.000
86	B	140	GLY	0	-0.007	0.007	51.959	0.001	0.001	0.000	0.000	0.000	0.000
87	B	141	SER	0	0.074	0.027	50.030	0.000	0.000	0.000	0.000	0.000	0.000
88	B	142	SER	0	-0.009	-0.007	52.434	0.001	0.001	0.000	0.000	0.000	0.000
89	B	143	ALA	0	0.037	0.005	55.134	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	144	GLY	0	-0.006	0.017	54.670	0.000	0.000	0.000	0.000	0.000	0.000
91	B	145	GLY	0	-0.003	-0.008	55.754	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	146	ILE	0	0.004	-0.006	57.180	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	147	THR	0	-0.031	-0.012	57.474	0.000	0.000	0.000	0.000	0.000	0.000
94	B	148	ALA	0	0.050	0.030	55.386	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	149	ALA	0	0.029	0.003	57.304	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	150	LEU	0	-0.024	-0.015	60.323	0.000	0.000	0.000	0.000	0.000	0.000
97	B	151	LEU	0	0.025	0.013	57.090	0.000	0.000	0.000	0.000	0.000	0.000
98	B	152	ALA	0	0.009	0.014	57.686	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	153	SER	0	-0.075	-0.053	59.185	0.000	0.000	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.056	0.028	61.853	0.000	0.000	0.000	0.000	0.000	0.000
101	B	155	MET	0	-0.071	-0.020	63.137	0.001	0.001	0.000	0.000	0.000	0.000
102	B	156	SER	0	0.032	0.021	62.825	0.000	0.000	0.000	0.000	0.000	0.000
103	B	157	PRO	0	0.078	0.035	60.276	0.001	0.001	0.000	0.000	0.000	0.000
104	B	158	ALA	0	0.033	0.023	62.574	0.001	0.001	0.000	0.000	0.000	0.000
105	B	159	ALA	0	-0.022	-0.011	66.013	0.001	0.001	0.000	0.000	0.000	0.000
106	B	160	PHE	0	0.043	0.010	59.914	0.001	0.001	0.000	0.000	0.000	0.000
107	B	161	LYS	1	0.910	0.953	63.956	0.010	0.010	0.000	0.000	0.000	0.000
108	B	162	THR	0	-0.040	-0.017	65.042	0.001	0.001	0.000	0.000	0.000	0.000
109	B	163	LEU	0	-0.050	-0.028	66.381	0.001	0.001	0.000	0.000	0.000	0.000
110	B	164	SER	0	0.023	-0.004	63.358	0.001	0.001	0.000	0.000	0.000	0.000
111	B	165	ASP	-1	-0.826	-0.900	65.537	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	166	LYS	1	0.920	0.971	67.515	0.011	0.011	0.000	0.000	0.000	0.000
113	B	167	MET	0	-0.014	0.014	65.437	0.000	0.000	0.000	0.000	0.000	0.000
114	B	168	ASP	-1	-0.849	-0.927	67.626	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	169	LEU	0	-0.009	-0.023	61.298	0.000	0.000	0.000	0.000	0.000	0.000
116	B	170	ILE	0	0.019	0.006	64.260	0.000	0.000	0.000	0.000	0.000	0.000
117	B	171	SER	0	0.017	0.023	65.928	0.000	0.000	0.000	0.000	0.000	0.000
118	B	172	LEU	0	-0.037	-0.016	67.437	0.000	0.000	0.000	0.000	0.000	0.000
119	B	173	LEU	0	-0.040	-0.031	61.694	0.000	0.000	0.000	0.000	0.000	0.000
120	B	174	ASP	-1	-0.961	-0.967	65.782	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	175	SER	0	-0.042	-0.033	67.525	0.000	0.000	0.000	0.000	0.000	0.000
122	B	176	SER	0	0.028	0.003	66.689	0.000	0.000	0.000	0.000	0.000	0.000
123	B	177	ASN	0	-0.012	0.005	68.560	0.001	0.001	0.000	0.000	0.000	0.000
124	B	178	LYS	1	0.936	0.956	67.925	0.005	0.005	0.000	0.000	0.000	0.000
125	B	179	LYS	1	0.800	0.914	65.105	0.010	0.010	0.000	0.000	0.000	0.000
126	B	180	LEU	0	0.052	0.020	63.735	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	181	LYS	1	0.913	0.947	65.510	0.010	0.010	0.000	0.000	0.000	0.000
128	B	182	LEU	0	0.023	0.027	61.154	0.000	0.000	0.000	0.000	0.000	0.000
129	B	183	PHE	0	0.026	0.007	59.182	0.000	0.000	0.000	0.000	0.000	0.000
130	B	184	GLN	0	-0.004	-0.007	62.982	0.000	0.000	0.000	0.000	0.000	0.000
131	B	185	HIS	0	0.041	0.017	66.166	0.000	0.000	0.000	0.000	0.000	0.000
132	B	186	ILE	0	-0.074	-0.013	59.634	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	187	SER	0	-0.036	-0.023	62.220	0.000	0.000	0.000	0.000	0.000	0.000
134	B	188	SER	0	-0.036	-0.010	64.289	0.000	0.000	0.000	0.000	0.000	0.000
135	B	204	GLY	0	0.047	0.018	53.480	0.000	0.000	0.000	0.000	0.000	0.000
136	B	205	PHE	0	0.039	0.001	54.032	0.000	0.000	0.000	0.000	0.000	0.000
137	B	206	SER	0	0.063	0.025	53.531	0.001	0.001	0.000	0.000	0.000	0.000
138	B	207	GLU	-1	-0.844	-0.924	55.309	-0.031	-0.031	0.000	0.000	0.000	0.000
139	B	208	LEU	0	-0.038	-0.011	57.799	0.001	0.001	0.000	0.000	0.000	0.000
140	B	209	LEU	0	-0.035	-0.023	57.676	0.001	0.001	0.000	0.000	0.000	0.000
141	B	210	LEU	0	0.036	0.009	57.709	0.001	0.001	0.000	0.000	0.000	0.000
142	B	211	ASN	0	-0.024	-0.021	61.278	0.001	0.001	0.000	0.000	0.000	0.000
143	B	212	VAL	0	-0.070	-0.038	63.410	0.001	0.001	0.000	0.000	0.000	0.000
144	B	213	LEU	0	-0.004	0.003	62.467	0.001	0.001	0.000	0.000	0.000	0.000
145	B	214	PRO	0	0.035	0.016	66.456	0.001	0.001	0.000	0.000	0.000	0.000
146	B	215	ARG	1	0.855	0.961	67.584	0.017	0.017	0.000	0.000	0.000	0.000
147	B	216	ILE	0	-0.066	-0.038	66.423	0.001	0.001	0.000	0.000	0.000	0.000
148	B	217	ASP	-1	-0.881	-0.935	70.491	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	218	SER	0	-0.078	-0.061	68.445	0.001	0.001	0.000	0.000	0.000	0.000
150	B	219	ARG	1	0.839	0.908	70.781	0.017	0.017	0.000	0.000	0.000	0.000
151	B	220	ALA	0	-0.001	-0.010	72.046	0.000	0.000	0.000	0.000	0.000	0.000
152	B	221	GLU	-1	-0.813	-0.886	69.648	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	222	PRO	0	0.017	-0.003	71.752	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	223	LEU	0	0.045	0.027	64.509	0.000	0.000	0.000	0.000	0.000	0.000
155	B	224	GLU	-1	-0.714	-0.846	67.081	-0.016	-0.016	0.000	0.000	0.000	0.000
156	B	225	ARG	1	0.832	0.899	68.843	0.012	0.012	0.000	0.000	0.000	0.000
157	B	226	LEU	0	0.010	0.012	69.271	0.000	0.000	0.000	0.000	0.000	0.000
158	B	227	LEU	0	0.016	0.010	63.946	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	228	ARG	1	0.853	0.940	67.643	0.014	0.014	0.000	0.000	0.000	0.000
160	B	229	ASP	-1	-0.835	-0.895	69.441	-0.015	-0.015	0.000	0.000	0.000	0.000
161	B	230	GLU	-1	-0.816	-0.907	68.306	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	231	THR	0	-0.019	-0.023	64.421	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	232	ARG	1	0.839	0.911	66.997	0.016	0.016	0.000	0.000	0.000	0.000
164	B	233	LYS	1	0.820	0.900	69.780	0.014	0.014	0.000	0.000	0.000	0.000
165	B	234	ALA	0	-0.016	0.003	66.154	0.000	0.000	0.000	0.000	0.000	0.000
166	B	235	VAL	0	0.067	0.030	64.942	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	236	LEU	0	-0.041	-0.026	67.399	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	237	GLY	0	0.010	0.015	70.521	0.000	0.000	0.000	0.000	0.000	0.000
169	B	238	GLN	0	0.009	-0.004	64.807	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	239	ILE	0	0.004	0.005	67.822	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	240	ALA	0	-0.029	-0.011	69.345	0.000	0.000	0.000	0.000	0.000	0.000
172	B	241	THR	0	-0.032	-0.015	69.105	0.000	0.000	0.000	0.000	0.000	0.000
173	B	242	HIS	1	0.827	0.922	64.375	0.025	0.025	0.000	0.000	0.000	0.000
174	B	243	PRO	0	0.090	0.035	69.449	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	244	GLU	-1	-0.787	-0.854	69.164	-0.027	-0.027	0.000	0.000	0.000	0.000
176	B	245	VAL	0	0.006	0.008	65.650	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	246	ALA	0	-0.011	-0.011	68.530	0.000	0.000	0.000	0.000	0.000	0.000
178	B	247	ARG	1	0.781	0.860	71.466	0.027	0.027	0.000	0.000	0.000	0.000
179	B	248	GLN	0	-0.037	-0.008	67.624	0.000	0.000	0.000	0.000	0.000	0.000
180	B	249	PRO	0	0.044	0.011	70.504	0.000	0.000	0.000	0.000	0.000	0.000
181	B	250	THR	0	0.003	-0.006	66.229	0.001	0.001	0.000	0.000	0.000	0.000
182	B	251	VAL	0	0.040	0.034	66.673	0.000	0.000	0.000	0.000	0.000	0.000
183	B	252	ALA	0	0.024	0.014	69.087	0.001	0.001	0.000	0.000	0.000	0.000
184	B	253	ALA	0	-0.028	-0.014	70.807	0.001	0.001	0.000	0.000	0.000	0.000
185	B	254	ILE	0	0.001	0.001	65.866	0.001	0.001	0.000	0.000	0.000	0.000
186	B	255	ALA	0	0.009	0.001	70.190	0.001	0.001	0.000	0.000	0.000	0.000
187	B	256	SER	0	0.014	0.004	72.544	0.001	0.001	0.000	0.000	0.000	0.000
188	B	257	ARG	1	0.799	0.874	67.811	0.024	0.024	0.000	0.000	0.000	0.000
189	B	258	LEU	0	-0.017	0.006	68.654	0.001	0.001	0.000	0.000	0.000	0.000
190	B	259	GLN	0	-0.001	-0.006	73.003	0.001	0.001	0.000	0.000	0.000	0.000
191	B	260	SER	0	-0.108	-0.049	75.898	0.001	0.001	0.000	0.000	0.000	0.000
192	B	261	GLY	0	0.028	0.007	76.099	0.001	0.001	0.000	0.000	0.000	0.000
193	B	262	SER	0	-0.042	-0.015	71.436	0.000	0.000	0.000	0.000	0.000	0.000
194	B	263	GLY	0	-0.010	-0.018	69.331	0.000	0.000	0.000	0.000	0.000	0.000
195	B	264	VAL	0	0.019	0.007	64.088	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	265	THR	0	0.017	0.013	63.800	0.000	0.000	0.000	0.000	0.000	0.000
197	B	266	PHE	0	0.028	0.001	57.345	0.000	0.000	0.000	0.000	0.000	0.000
198	B	267	GLY	0	0.067	0.029	59.623	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	268	ASP	-1	-0.802	-0.854	61.185	-0.026	-0.026	0.000	0.000	0.000	0.000
200	B	269	LEU	0	-0.033	-0.021	59.534	0.000	0.000	0.000	0.000	0.000	0.000
201	B	270	ASP	-1	-0.909	-0.947	55.722	-0.038	-0.038	0.000	0.000	0.000	0.000
202	B	271	ARG	1	0.946	0.968	58.527	0.031	0.031	0.000	0.000	0.000	0.000
203	B	272	LEU	0	-0.016	-0.021	61.222	0.000	0.000	0.000	0.000	0.000	0.000
204	B	273	SER	0	-0.034	0.003	57.312	0.000	0.000	0.000	0.000	0.000	0.000
205	B	274	ALA	0	-0.011	0.005	57.664	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	275	TYR	0	-0.051	-0.035	58.673	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	276	ILE	0	-0.068	-0.039	61.561	0.000	0.000	0.000	0.000	0.000	0.000
208	B	277	PRO	0	0.046	0.026	57.636	0.000	0.000	0.000	0.000	0.000	0.000
209	B	278	GLN	0	0.014	-0.021	58.142	0.000	0.000	0.000	0.000	0.000	0.000
210	B	279	ILE	0	-0.058	-0.008	60.393	0.001	0.001	0.000	0.000	0.000	0.000
211	B	280	LYS	1	0.750	0.872	55.416	0.029	0.029	0.000	0.000	0.000	0.000
212	B	281	THR	0	0.057	0.031	52.860	0.002	0.002	0.000	0.000	0.000	0.000
213	B	282	LEU	0	-0.051	-0.027	55.082	0.001	0.001	0.000	0.000	0.000	0.000
214	B	283	ASN	0	0.039	0.018	50.108	0.000	0.000	0.000	0.000	0.000	0.000
215	B	284	ILE	0	-0.024	-0.017	53.589	0.001	0.001	0.000	0.000	0.000	0.000
216	B	285	THR	0	0.008	0.012	49.244	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	286	GLY	0	0.036	0.012	52.579	0.002	0.002	0.000	0.000	0.000	0.000
218	B	287	THR	0	-0.020	-0.009	49.256	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	288	ALA	0	-0.013	-0.004	52.418	0.002	0.002	0.000	0.000	0.000	0.000
220	B	289	MET	0	-0.048	-0.010	52.705	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	290	PHE	0	0.029	0.005	54.666	0.001	0.001	0.000	0.000	0.000	0.000
222	B	291	GLU	-1	-0.912	-0.956	54.899	-0.013	-0.013	0.000	0.000	0.000	0.000
223	B	292	GLY	0	-0.013	-0.021	54.146	0.000	0.000	0.000	0.000	0.000	0.000
224	B	293	ARG	1	0.858	0.908	47.534	0.019	0.019	0.000	0.000	0.000	0.000
225	B	294	PRO	0	0.021	0.015	48.336	0.000	0.000	0.000	0.000	0.000	0.000
226	B	295	GLN	0	-0.004	0.002	49.695	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	296	LEU	0	0.022	0.020	46.670	0.001	0.001	0.000	0.000	0.000	0.000
228	B	297	VAL	0	-0.031	-0.016	50.477	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	298	VAL	0	0.026	0.005	49.713	0.001	0.001	0.000	0.000	0.000	0.000
230	B	299	PHE	0	-0.018	-0.007	53.125	0.000	0.000	0.000	0.000	0.000	0.000
231	B	300	ASN	0	0.095	0.039	51.278	0.000	0.000	0.000	0.000	0.000	0.000
232	B	301	ALA	0	0.026	0.007	55.416	0.001	0.001	0.000	0.000	0.000	0.000
233	B	302	SER	0	-0.002	0.010	52.399	0.000	0.000	0.000	0.000	0.000	0.000
234	B	303	HIS	0	0.005	0.000	50.263	0.001	0.001	0.000	0.000	0.000	0.000
235	B	304	THR	0	-0.035	-0.029	55.565	0.001	0.001	0.000	0.000	0.000	0.000
236	B	305	PRO	0	0.028	0.025	58.293	0.001	0.001	0.000	0.000	0.000	0.000
237	B	306	ASP	-1	-0.909	-0.962	60.435	-0.027	-0.027	0.000	0.000	0.000	0.000
238	B	307	LEU	0	-0.044	-0.001	60.615	0.001	0.001	0.000	0.000	0.000	0.000
239	B	308	GLU	-1	-0.767	-0.870	63.295	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	309	VAL	0	0.051	0.009	61.051	0.001	0.001	0.000	0.000	0.000	0.000
241	B	310	ALA	0	-0.017	0.001	62.581	0.001	0.001	0.000	0.000	0.000	0.000
242	B	311	GLN	0	0.005	0.000	64.806	0.000	0.000	0.000	0.000	0.000	0.000
243	B	312	ALA	0	0.020	0.017	59.566	0.001	0.001	0.000	0.000	0.000	0.000
244	B	313	ALA	0	0.021	0.007	59.941	0.000	0.000	0.000	0.000	0.000	0.000
245	B	314	HIS	0	-0.070	-0.042	61.020	0.002	0.002	0.000	0.000	0.000	0.000
246	B	315	ILE	0	0.005	-0.005	60.090	0.001	0.001	0.000	0.000	0.000	0.000
247	B	316	SER	0	-0.007	0.010	56.546	0.000	0.000	0.000	0.000	0.000	0.000
248	B	317	GLY	0	-0.039	-0.021	57.900	0.001	0.001	0.000	0.000	0.000	0.000
249	B	318	SER	0	-0.094	-0.052	59.959	0.001	0.001	0.000	0.000	0.000	0.000
250	B	319	PHE	0	-0.023	-0.005	55.950	0.001	0.001	0.000	0.000	0.000	0.000
251	B	320	PRO	0	0.008	0.010	55.191	0.001	0.001	0.000	0.000	0.000	0.000
252	B	349	ILE	0	-0.015	-0.028	49.097	0.000	0.000	0.000	0.000	0.000	0.000
253	B	350	ASN	0	0.026	0.018	47.809	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	351	VAL	0	0.006	0.007	47.307	0.000	0.000	0.000	0.000	0.000	0.000
255	B	352	PRO	0	0.010	0.009	42.395	0.000	0.000	0.000	0.000	0.000	0.000
256	B	353	VAL	0	0.074	0.030	42.742	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	354	PRO	0	0.016	-0.003	39.388	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	355	GLU	-1	-0.847	-0.903	41.656	-0.039	-0.039	0.000	0.000	0.000	0.000
259	B	356	MET	0	-0.081	-0.032	44.439	0.000	0.000	0.000	0.000	0.000	0.000
260	B	357	ILE	0	-0.044	-0.003	41.066	0.000	0.000	0.000	0.000	0.000	0.000
261	B	358	ASP	-1	-0.900	-0.943	42.766	-0.045	-0.045	0.000	0.000	0.000	0.000
262	B	359	LYS	1	0.906	0.949	35.897	0.070	0.070	0.000	0.000	0.000	0.000
263	B	360	ASN	0	-0.002	-0.007	39.815	0.005	0.005	0.000	0.000	0.000	0.000
264	B	361	PHE	0	-0.059	-0.031	38.005	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	362	ASP	-1	-0.832	-0.923	37.359	-0.080	-0.080	0.000	0.000	0.000	0.000
266	B	363	SER	0	-0.070	-0.052	36.708	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	364	GLY	0	0.003	0.001	33.644	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	365	PRO	0	-0.016	-0.016	30.343	0.005	0.005	0.000	0.000	0.000	0.000
269	B	366	LEU	0	-0.034	-0.007	32.722	0.004	0.004	0.000	0.000	0.000	0.000
270	B	367	ARG	1	0.780	0.876	34.828	0.064	0.064	0.000	0.000	0.000	0.000
271	B	368	ARG	1	0.977	0.984	37.380	0.059	0.059	0.000	0.000	0.000	0.000
272	B	369	ASN	0	-0.036	-0.038	40.994	0.001	0.001	0.000	0.000	0.000	0.000
273	B	370	ASP	-1	-0.722	-0.812	40.399	-0.051	-0.051	0.000	0.000	0.000	0.000
274	B	371	ASN	0	-0.030	-0.022	41.865	0.002	0.002	0.000	0.000	0.000	0.000
275	B	372	LEU	0	0.007	0.013	44.222	0.000	0.000	0.000	0.000	0.000	0.000
276	B	373	ILE	0	-0.017	-0.015	42.548	0.001	0.001	0.000	0.000	0.000	0.000
277	B	374	LEU	0	-0.022	-0.008	46.546	0.002	0.002	0.000	0.000	0.000	0.000
278	B	375	GLU	-1	-0.865	-0.941	43.879	-0.016	-0.016	0.000	0.000	0.000	0.000
279	B	376	PHE	0	-0.050	-0.020	48.594	0.001	0.001	0.000	0.000	0.000	0.000
280	B	377	GLU	-1	-0.880	-0.922	47.471	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	395	LYS	1	0.966	0.973	25.023	0.004	0.004	0.000	0.000	0.000	0.000
282	B	396	GLY	0	0.006	0.014	29.513	0.002	0.002	0.000	0.000	0.000	0.000
283	B	397	TRP	0	-0.027	-0.030	20.509	0.002	0.002	0.000	0.000	0.000	0.000
284	B	398	VAL	0	0.028	0.009	26.298	0.003	0.003	0.000	0.000	0.000	0.000
285	B	399	VAL	0	-0.024	-0.011	19.787	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	400	GLY	0	0.027	0.027	22.313	-0.014	-0.014	0.000	0.000	0.000	0.000
287	B	401	VAL	0	-0.009	0.002	22.572	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	402	PRO	0	0.006	0.009	18.170	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	413	GLU	-1	-0.794	-0.899	34.732	-0.057	-0.057	0.000	0.000	0.000	0.000
290	B	414	GLY	0	0.027	0.017	32.837	0.003	0.003	0.000	0.000	0.000	0.000
291	B	415	LEU	0	0.046	0.000	33.783	0.002	0.002	0.000	0.000	0.000	0.000
292	B	416	GLU	-1	-0.984	-0.981	29.575	-0.041	-0.041	0.000	0.000	0.000	0.000
293	B	417	GLU	-1	-0.764	-0.873	33.899	-0.056	-0.056	0.000	0.000	0.000	0.000
294	B	418	LEU	0	0.007	0.006	35.391	0.002	0.002	0.000	0.000	0.000	0.000
295	B	419	ARG	1	0.837	0.916	33.335	0.029	0.029	0.000	0.000	0.000	0.000
296	B	420	GLU	-1	-0.874	-0.918	34.280	-0.037	-0.037	0.000	0.000	0.000	0.000
297	B	421	GLN	0	-0.021	-0.008	38.598	0.001	0.001	0.000	0.000	0.000	0.000
298	B	422	THR	0	-0.049	-0.025	41.725	0.001	0.001	0.000	0.000	0.000	0.000
299	B	423	VAL	0	-0.018	-0.003	43.625	0.002	0.002	0.000	0.000	0.000	0.000
300	B	424	VAL	0	0.000	0.005	45.213	0.000	0.000	0.000	0.000	0.000	0.000
301	B	425	VAL	0	-0.020	-0.020	47.702	0.001	0.001	0.000	0.000	0.000	0.000
302	B	426	PRO	0	-0.041	-0.016	51.495	0.002	0.002	0.000	0.000	0.000	0.000
303	B	447	PRO	0	0.007	-0.029	66.587	0.000	0.000	0.000	0.000	0.000	0.000
304	B	448	ASP	-1	-0.882	-0.926	67.012	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	449	GLU	-1	-0.922	-0.961	66.486	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	450	ILE	0	0.002	-0.007	62.276	0.000	0.000	0.000	0.000	0.000	0.000
307	B	451	LYS	1	0.844	0.937	62.454	0.007	0.007	0.000	0.000	0.000	0.000
308	B	452	ALA	0	0.026	0.009	62.267	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	453	HIS	0	0.075	0.045	58.698	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	454	LEU	0	-0.053	-0.041	57.311	0.000	0.000	0.000	0.000	0.000	0.000
311	B	455	GLN	0	-0.092	-0.064	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	456	GLU	-1	-0.904	-0.936	58.039	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	457	ARG	1	0.965	0.986	52.973	0.001	0.001	0.000	0.000	0.000	0.000
314	B	458	LEU	0	-0.053	-0.025	51.843	0.000	0.000	0.000	0.000	0.000	0.000
315	B	459	GLN	0	-0.029	-0.014	53.285	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	460	GLU	-1	-0.910	-0.953	53.581	-0.008	-0.008	0.000	0.000	0.000	0.000
317	B	461	ARG	1	0.858	0.914	48.056	0.006	0.006	0.000	0.000	0.000	0.000
318	B	462	VAL	0	-0.016	-0.024	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	463	GLY	0	0.043	0.019	49.631	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	464	GLU	-1	-0.822	-0.893	47.436	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	465	HIS	0	-0.108	-0.054	42.570	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	466	LEU	0	-0.012	-0.024	45.115	-0.003	-0.003	0.000	0.000	0.000	0.000
323	B	467	GLU	-1	-0.880	-0.935	46.651	-0.022	-0.022	0.000	0.000	0.000	0.000
324	B	468	LYS	1	0.846	0.894	41.929	0.014	0.014	0.000	0.000	0.000	0.000
325	B	469	ARG	1	0.822	0.899	41.313	0.039	0.039	0.000	0.000	0.000	0.000
326	B	470	LEU	0	-0.036	-0.017	41.340	-0.004	-0.004	0.000	0.000	0.000	0.000
327	B	471	GLN	0	-0.038	-0.008	40.247	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	472	ALA	0	-0.041	0.001	37.170	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	473	SER	0	-0.014	-0.023	34.677	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	474	GLU	-1	-0.866	-0.914	33.487	-0.072	-0.072	0.000	0.000	0.000	0.000
331	B	475	ARG	1	0.893	0.922	28.237	0.079	0.079	0.000	0.000	0.000	0.000
332	B	476	HIS	0	-0.004	0.017	28.163	-0.008	-0.008	0.000	0.000	0.000	0.000
333	B	477	THR	0	-0.003	0.002	22.477	0.006	0.006	0.000	0.000	0.000	0.000
334	B	478	PHE	0	-0.003	0.008	25.362	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	479	ALA	0	0.010	-0.007	22.657	-0.009	-0.009	0.000	0.000	0.000	0.000
336	B	480	SER	0	-0.014	-0.003	23.658	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	481	LEU	0	0.055	0.018	26.742	0.007	0.007	0.000	0.000	0.000	0.000
338	B	482	ASP	-1	-0.801	-0.884	30.065	-0.131	-0.131	0.000	0.000	0.000	0.000
339	B	483	GLU	-1	-0.822	-0.921	26.489	-0.194	-0.194	0.000	0.000	0.000	0.000
340	B	484	ALA	0	-0.001	0.004	29.827	0.008	0.008	0.000	0.000	0.000	0.000
341	B	485	LEU	0	-0.020	-0.026	31.413	0.010	0.010	0.000	0.000	0.000	0.000
342	B	486	LEU	0	-0.052	-0.023	32.741	0.008	0.008	0.000	0.000	0.000	0.000
343	B	487	ALA	0	-0.030	-0.003	32.605	0.005	0.005	0.000	0.000	0.000	0.000
344	B	488	LEU	0	-0.050	-0.008	34.750	0.007	0.007	0.000	0.000	0.000	0.000
345	B	489	ASP	-1	-0.741	-0.868	37.831	-0.074	-0.074	0.000	0.000	0.000	0.000
346	B	490	ASP	-1	-0.732	-0.862	41.243	-0.081	-0.081	0.000	0.000	0.000	0.000
347	B	491	SER	0	0.005	0.019	43.928	0.002	0.002	0.000	0.000	0.000	0.000
348	B	492	MET	0	-0.077	-0.024	39.648	0.000	0.000	0.000	0.000	0.000	0.000
349	B	493	LEU	0	0.022	0.017	38.802	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	494	THR	0	-0.014	-0.021	41.384	0.000	0.000	0.000	0.000	0.000	0.000
351	B	495	SER	0	-0.054	-0.038	42.908	0.003	0.003	0.000	0.000	0.000	0.000
352	B	496	VAL	0	0.002	-0.001	37.820	0.001	0.001	0.000	0.000	0.000	0.000
353	B	497	ALA	0	0.009	0.011	41.151	0.000	0.000	0.000	0.000	0.000	0.000
354	B	498	GLN	0	-0.063	-0.027	43.037	0.001	0.001	0.000	0.000	0.000	0.000
355	B	499	GLN	0	-0.061	-0.032	41.750	0.005	0.005	0.000	0.000	0.000	0.000
356	B	500	ASN	0	-0.002	-0.002	38.971	0.003	0.003	0.000	0.000	0.000	0.000
357	B	501	PRO	0	0.049	0.033	40.149	-0.005	-0.005	0.000	0.000	0.000	0.000
358	B	502	GLU	-1	-0.839	-0.918	38.279	-0.092	-0.092	0.000	0.000	0.000	0.000
359	B	503	ILE	0	-0.078	-0.043	34.995	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	504	THR	0	0.018	0.006	36.745	-0.005	-0.005	0.000	0.000	0.000	0.000
361	B	505	ASP	-1	-0.902	-0.929	39.238	-0.088	-0.088	0.000	0.000	0.000	0.000
362	B	506	GLY	0	-0.047	-0.028	38.412	0.001	0.001	0.000	0.000	0.000	0.000
363	B	507	ALA	0	0.061	0.019	37.061	0.001	0.001	0.000	0.000	0.000	0.000
364	B	508	VAL	0	0.021	0.007	38.923	0.003	0.003	0.000	0.000	0.000	0.000
365	B	509	ALA	0	-0.002	0.004	42.424	0.003	0.003	0.000	0.000	0.000	0.000
366	B	510	PHE	0	-0.059	-0.033	38.225	0.003	0.003	0.000	0.000	0.000	0.000
367	B	511	ARG	1	0.853	0.908	38.479	0.098	0.098	0.000	0.000	0.000	0.000
368	B	512	GLN	0	-0.002	-0.006	42.958	0.003	0.003	0.000	0.000	0.000	0.000
369	B	513	LYS	1	0.948	0.988	42.105	0.101	0.101	0.000	0.000	0.000	0.000
370	B	514	ALA	0	0.033	0.020	42.591	0.002	0.002	0.000	0.000	0.000	0.000
371	B	515	ARG	1	0.727	0.825	43.102	0.083	0.083	0.000	0.000	0.000	0.000
372	B	516	ASP	-1	-0.883	-0.936	47.526	-0.067	-0.067	0.000	0.000	0.000	0.000
373	B	517	ALA	0	-0.038	-0.025	46.641	0.002	0.002	0.000	0.000	0.000	0.000
374	B	518	PHE	0	0.004	-0.013	42.648	0.002	0.002	0.000	0.000	0.000	0.000
375	B	519	THR	0	-0.026	-0.008	48.660	0.003	0.003	0.000	0.000	0.000	0.000
376	B	520	GLU	-1	-0.820	-0.886	51.771	-0.066	-0.066	0.000	0.000	0.000	0.000
377	B	521	LEU	0	-0.002	-0.010	47.817	0.002	0.002	0.000	0.000	0.000	0.000
378	B	522	THR	0	0.010	0.010	51.761	0.001	0.001	0.000	0.000	0.000	0.000
379	B	523	VAL	0	-0.007	-0.001	53.709	0.002	0.002	0.000	0.000	0.000	0.000
380	B	524	ALA	0	-0.012	0.008	54.311	0.002	0.002	0.000	0.000	0.000	0.000
381	B	525	ILE	0	-0.015	-0.015	51.216	0.001	0.001	0.000	0.000	0.000	0.000
382	B	526	VAL	0	-0.021	-0.012	55.830	0.002	0.002	0.000	0.000	0.000	0.000
383	B	527	SER	0	-0.078	-0.052	58.831	0.003	0.003	0.000	0.000	0.000	0.000
384	B	528	ALA	0	-0.034	-0.006	58.351	0.001	0.001	0.000	0.000	0.000	0.000
385	B	529	ASN	0	-0.096	-0.039	60.337	0.002	0.002	0.000	0.000	0.000	0.000
386	B	530	GLY	0	0.034	0.013	59.907	0.002	0.002	0.000	0.000	0.000	0.000
387	B	531	LEU	0	-0.018	0.001	53.573	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	532	ALA	0	-0.010	0.005	55.655	-0.002	-0.002	0.000	0.000	0.000	0.000
389	B	533	GLY	0	0.044	0.007	57.960	0.001	0.001	0.000	0.000	0.000	0.000
390	B	534	ARG	1	0.896	0.945	57.655	0.046	0.046	0.000	0.000	0.000	0.000
391	B	535	LEU	0	-0.029	-0.015	56.599	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	536	LYS	1	0.874	0.935	48.539	0.075	0.075	0.000	0.000	0.000	0.000
393	B	537	LEU	0	0.013	0.009	49.946	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	538	ASP	-1	-0.753	-0.891	54.445	-0.057	-0.057	0.000	0.000	0.000	0.000
395	B	539	GLU	-1	-0.916	-0.941	54.569	-0.067	-0.067	0.000	0.000	0.000	0.000
396	B	540	ALA	0	0.064	0.040	54.602	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	541	MET	0	0.000	-0.001	52.176	-0.003	-0.003	0.000	0.000	0.000	0.000
398	B	542	ARG	1	0.819	0.911	50.282	0.067	0.067	0.000	0.000	0.000	0.000
399	B	543	SER	0	-0.005	-0.018	49.670	-0.005	-0.005	0.000	0.000	0.000	0.000
400	B	544	ALA	0	0.038	0.034	49.984	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	545	LEU	0	-0.017	-0.022	45.844	-0.004	-0.004	0.000	0.000	0.000	0.000
402	B	546	GLN	0	0.006	0.000	45.287	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	547	ARG	1	0.778	0.876	45.196	0.068	0.068	0.000	0.000	0.000	0.000
404	B	548	LEU	0	0.020	0.011	43.147	-0.004	-0.004	0.000	0.000	0.000	0.000
405	B	549	ASP	-1	-0.785	-0.899	41.090	-0.107	-0.107	0.000	0.000	0.000	0.000
406	B	550	ALA	0	-0.064	-0.028	40.156	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	551	LEU	0	-0.049	-0.021	40.290	-0.003	-0.003	0.000	0.000	0.000	0.000
408	B	552	ALA	0	-0.017	0.003	36.927	-0.005	-0.005	0.000	0.000	0.000	0.000
409	B	553	ASP	-1	-0.873	-0.925	35.398	-0.146	-0.146	0.000	0.000	0.000	0.000
410	B	554	THR	0	-0.032	-0.030	30.384	-0.006	-0.006	0.000	0.000	0.000	0.000
411	B	555	PRO	0	0.004	-0.008	27.601	0.010	0.010	0.000	0.000	0.000	0.000
412	B	556	GLU	-1	-0.833	-0.904	27.281	-0.197	-0.197	0.000	0.000	0.000	0.000
413	B	557	ARG	1	0.788	0.858	31.099	0.150	0.150	0.000	0.000	0.000	0.000
414	B	558	LEU	0	-0.024	-0.008	33.676	0.009	0.009	0.000	0.000	0.000	0.000
415	B	559	ALA	0	-0.022	-0.015	32.242	0.008	0.008	0.000	0.000	0.000	0.000
416	B	560	TRP	0	0.049	0.024	34.336	0.009	0.009	0.000	0.000	0.000	0.000
417	B	561	LEU	0	0.015	0.008	36.405	0.008	0.008	0.000	0.000	0.000	0.000
418	B	562	ALA	0	-0.010	-0.009	37.152	0.006	0.006	0.000	0.000	0.000	0.000
419	B	563	ALA	0	-0.024	-0.007	36.952	0.006	0.006	0.000	0.000	0.000	0.000
420	B	564	GLU	-1	-0.803	-0.871	39.009	-0.081	-0.081	0.000	0.000	0.000	0.000
421	B	565	LEU	0	-0.062	-0.028	41.892	0.005	0.005	0.000	0.000	0.000	0.000
422	B	566	ASN	0	-0.092	-0.082	41.179	0.006	0.006	0.000	0.000	0.000	0.000
423	B	567	HIS	0	-0.026	0.013	43.497	0.002	0.002	0.000	0.000	0.000	0.000
424	B	568	ALA	0	0.023	-0.001	45.164	0.002	0.002	0.000	0.000	0.000	0.000
425	B	569	ASP	-1	-0.878	-0.929	47.299	-0.053	-0.053	0.000	0.000	0.000	0.000
426	B	570	ASN	0	-0.055	-0.013	48.906	0.004	0.004	0.000	0.000	0.000	0.000
427	B	571	VAL	0	0.065	0.006	50.720	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	572	ASP	-1	-0.856	-0.926	53.366	-0.053	-0.053	0.000	0.000	0.000	0.000
429	B	573	HIS	0	-0.031	-0.031	47.771	-0.003	-0.003	0.000	0.000	0.000	0.000
430	B	574	GLN	0	-0.004	0.001	47.888	-0.004	-0.004	0.000	0.000	0.000	0.000
431	B	575	GLN	0	-0.034	-0.027	49.857	0.001	0.001	0.000	0.000	0.000	0.000
432	B	576	LEU	0	-0.008	-0.004	48.534	0.000	0.000	0.000	0.000	0.000	0.000
433	B	577	LEU	0	-0.027	-0.019	44.367	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	578	ASP	-1	-0.887	-0.941	47.844	-0.061	-0.061	0.000	0.000	0.000	0.000
435	B	579	ALA	0	-0.072	-0.027	50.224	0.001	0.001	0.000	0.000	0.000	0.000
436	B	580	MET	0	-0.046	-0.026	47.802	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	581	ARG	1	0.956	0.978	45.017	0.064	0.064	0.000	0.000	0.000	0.000
438	B	582	GLY	0	-0.053	-0.029	44.911	0.002	0.002	0.000	0.000	0.000	0.000
439	B	583	GLN	0	-0.013	0.009	45.929	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	584	THR	0	0.011	0.010	42.819	-0.002	-0.002	0.000	0.000	0.000	0.000
441	B	585	VAL	0	-0.009	-0.008	43.571	0.005	0.005	0.000	0.000	0.000	0.000
442	B	586	GLN	0	-0.030	-0.026	43.578	-0.004	-0.004	0.000	0.000	0.000	0.000
443	B	587	SER	0	-0.001	-0.005	43.095	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	588	PRO	0	0.021	0.013	38.144	0.000	0.000	0.000	0.000	0.000	0.000
445	B	589	VAL	0	0.063	0.030	39.091	-0.003	-0.003	0.000	0.000	0.000	0.000
446	B	590	LEU	0	0.013	0.009	40.576	0.001	0.001	0.000	0.000	0.000	0.000
447	B	591	ALA	0	-0.014	-0.015	39.691	0.002	0.002	0.000	0.000	0.000	0.000
448	B	592	ALA	0	-0.019	-0.006	36.571	0.000	0.000	0.000	0.000	0.000	0.000
449	B	593	ALA	0	0.047	0.023	38.076	0.000	0.000	0.000	0.000	0.000	0.000
450	B	594	LEU	0	0.002	0.013	40.718	0.003	0.003	0.000	0.000	0.000	0.000
451	B	595	ALA	0	-0.048	-0.026	36.725	0.002	0.002	0.000	0.000	0.000	0.000
452	B	596	GLU	-1	-0.763	-0.859	35.984	-0.110	-0.110	0.000	0.000	0.000	0.000
453	B	597	ALA	0	0.059	0.038	38.203	0.003	0.003	0.000	0.000	0.000	0.000
454	B	598	GLN	0	-0.051	-0.021	39.966	0.008	0.008	0.000	0.000	0.000	0.000
455	B	599	ARG	1	0.893	0.930	33.769	0.126	0.126	0.000	0.000	0.000	0.000
456	B	600	ARG	1	0.900	0.944	37.805	0.094	0.094	0.000	0.000	0.000	0.000
457	B	601	LYS	1	0.944	0.981	40.083	0.065	0.065	0.000	0.000	0.000	0.000
458	B	602	VAL	0	-0.053	-0.030	37.801	0.005	0.005	0.000	0.000	0.000	0.000
459	B	603	ALA	0	0.067	0.034	37.580	0.004	0.004	0.000	0.000	0.000	0.000
460	B	604	VAL	0	-0.004	-0.002	39.227	0.004	0.004	0.000	0.000	0.000	0.000
461	B	605	ILE	0	-0.047	-0.021	42.841	0.004	0.004	0.000	0.000	0.000	0.000
462	B	606	ALA	0	0.010	0.001	38.573	0.004	0.004	0.000	0.000	0.000	0.000
463	B	607	GLU	-1	-0.719	-0.825	40.642	-0.047	-0.047	0.000	0.000	0.000	0.000
464	B	608	ASN	0	0.002	-0.001	41.868	0.003	0.003	0.000	0.000	0.000	0.000
465	B	609	ILE	0	0.001	0.016	42.191	0.004	0.004	0.000	0.000	0.000	0.000
466	B	610	ARG	1	0.719	0.816	38.634	0.047	0.047	0.000	0.000	0.000	0.000
467	B	611	LYS	1	0.827	0.904	42.062	0.046	0.046	0.000	0.000	0.000	0.000
468	B	612	GLU	-1	-0.849	-0.931	45.207	-0.033	-0.033	0.000	0.000	0.000	0.000
469	B	613	VAL	0	-0.090	-0.049	44.240	0.003	0.003	0.000	0.000	0.000	0.000
470	B	614	ILE	0	0.009	0.000	38.823	0.003	0.003	0.000	0.000	0.000	0.000
471	B	615	PHE	0	0.009	0.006	42.892	0.004	0.004	0.000	0.000	0.000	0.000
472	B	616	PRO	0	0.006	0.008	44.209	0.003	0.003	0.000	0.000	0.000	0.000
473	B	617	SER	0	-0.047	-0.048	44.541	0.003	0.003	0.000	0.000	0.000	0.000
474	B	618	LEU	0	-0.016	0.010	38.970	0.003	0.003	0.000	0.000	0.000	0.000
475	B	619	TYR	0	-0.009	-0.008	40.316	0.004	0.004	0.000	0.000	0.000	0.000
476	B	620	ARG	1	0.890	0.972	45.095	0.009	0.009	0.000	0.000	0.000	0.000
477	B	621	PRO	0	-0.003	-0.016	46.760	0.002	0.002	0.000	0.000	0.000	0.000
478	B	622	GLY	0	-0.007	-0.008	47.444	0.000	0.000	0.000	0.000	0.000	0.000
479	B	623	GLN	0	-0.068	-0.036	42.979	0.003	0.003	0.000	0.000	0.000	0.000
480	B	624	PRO	0	0.028	0.017	42.717	0.001	0.001	0.000	0.000	0.000	0.000
481	B	625	ASP	-1	-0.834	-0.928	37.810	0.010	0.010	0.000	0.000	0.000	0.000
482	B	626	SER	0	-0.022	-0.010	37.380	-0.003	-0.003	0.000	0.000	0.000	0.000
483	B	627	ASN	0	0.020	-0.009	37.879	-0.004	-0.004	0.000	0.000	0.000	0.000
484	B	628	VAL	0	0.007	0.015	37.234	-0.005	-0.005	0.000	0.000	0.000	0.000
485	B	629	ALA	0	-0.015	-0.007	33.792	-0.004	-0.004	0.000	0.000	0.000	0.000
486	B	630	LEU	0	-0.018	0.000	34.576	-0.006	-0.006	0.000	0.000	0.000	0.000
487	B	631	LEU	0	-0.006	-0.011	36.300	-0.006	-0.006	0.000	0.000	0.000	0.000
488	B	632	ARG	1	0.957	0.983	33.513	0.013	0.013	0.000	0.000	0.000	0.000
489	B	633	ARG	1	0.834	0.904	31.038	0.040	0.040	0.000	0.000	0.000	0.000
490	B	634	ALA	0	0.028	0.016	33.102	-0.007	-0.007	0.000	0.000	0.000	0.000
491	B	635	GLU	-1	-0.893	-0.960	35.333	-0.044	-0.044	0.000	0.000	0.000	0.000
492	B	636	GLU	-1	-0.827	-0.901	28.145	-0.084	-0.084	0.000	0.000	0.000	0.000
493	B	637	GLN	0	-0.027	-0.034	31.910	-0.004	-0.004	0.000	0.000	0.000	0.000
494	B	638	LEU	0	-0.042	-0.024	33.098	-0.005	-0.005	0.000	0.000	0.000	0.000
495	B	639	ARG	1	0.797	0.886	29.892	0.072	0.072	0.000	0.000	0.000	0.000
496	B	640	HIS	0	-0.057	-0.032	28.398	-0.012	-0.012	0.000	0.000	0.000	0.000
497	B	641	ALA	0	-0.037	0.014	31.887	-0.007	-0.007	0.000	0.000	0.000	0.000
498	B	642	THR	0	-0.030	-0.022	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
499	B	643	SER	0	-0.062	-0.054	35.066	0.003	0.003	0.000	0.000	0.000	0.000
500	B	644	PRO	0	0.047	-0.007	37.524	0.002	0.002	0.000	0.000	0.000	0.000
501	B	645	ALA	0	-0.012	0.001	37.113	0.004	0.004	0.000	0.000	0.000	0.000
502	B	646	GLU	-1	-0.762	-0.855	32.103	-0.105	-0.105	0.000	0.000	0.000	0.000
503	B	647	ILE	0	0.013	0.014	35.979	0.004	0.004	0.000	0.000	0.000	0.000
504	B	648	ASN	0	0.001	-0.014	38.916	0.007	0.007	0.000	0.000	0.000	0.000
505	B	649	GLN	0	-0.039	-0.016	34.293	0.002	0.002	0.000	0.000	0.000	0.000
506	B	650	ALA	0	0.032	0.023	36.497	0.004	0.004	0.000	0.000	0.000	0.000
507	B	651	LEU	0	-0.031	-0.013	37.503	0.006	0.006	0.000	0.000	0.000	0.000
508	B	652	ASN	0	0.008	0.000	39.118	0.007	0.007	0.000	0.000	0.000	0.000
509	B	653	ASP	-1	-0.728	-0.807	34.813	-0.046	-0.046	0.000	0.000	0.000	0.000
510	B	654	ILE	0	-0.020	0.002	38.241	0.005	0.005	0.000	0.000	0.000	0.000
511	B	655	VAL	0	-0.091	-0.059	40.832	0.004	0.004	0.000	0.000	0.000	0.000
512	B	656	ASP	-1	-0.932	-0.966	40.022	-0.027	-0.027	0.000	0.000	0.000	0.000
513	B	657	ASN	0	-0.091	-0.051	37.598	0.006	0.006	0.000	0.000	0.000	0.000
514	B	658	TYR	0	-0.009	0.008	40.613	0.003	0.003	0.000	0.000	0.000	0.000
515	B	659	SER	0	-0.029	-0.005	42.757	0.001	0.001	0.000	0.000	0.000	0.000
516	B	673	THR	0	0.059	0.011	51.491	0.001	0.001	0.000	0.000	0.000	0.000
517	B	674	THR	0	0.004	0.024	44.887	-0.001	-0.001	0.000	0.000	0.000	0.000
518	B	675	VAL	0	0.074	0.038	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
519	B	676	GLU	-1	-0.854	-0.911	47.481	-0.021	-0.021	0.000	0.000	0.000	0.000
520	B	677	MET	0	0.028	0.020	48.476	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	678	ALA	0	0.023	0.020	44.291	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	679	LYS	1	0.821	0.882	46.163	0.019	0.019	0.000	0.000	0.000	0.000
523	B	680	ALA	0	0.003	0.013	48.117	-0.001	-0.001	0.000	0.000	0.000	0.000
524	B	681	TRP	0	-0.021	0.002	45.786	-0.003	-0.003	0.000	0.000	0.000	0.000
525	B	682	ARG	1	0.859	0.940	43.492	0.035	0.035	0.000	0.000	0.000	0.000
526	B	683	ASN	0	-0.092	-0.060	46.201	-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)