FMO DATABASE

FMODB ID: QYR1Y

Calculation Name: 3VWA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VWA

Chain ID: A

ChEMBL ID:

UniProt ID: Q12453

Base Structure: X-ray

Registration Date: 2023-09-20

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	531
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9756580.502538
FMO2-HF: Nuclear repulsion	9548589.682497
FMO2-HF: Total energy	-207990.820041
FMO2-MP2: Total energy	-208602.426809

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)

Summations of interaction energy for fragment #1(A:5:PRO)

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.
-7.263	-2.06	1.438	-2.555	-4.086	-0.015

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	HIS	0	-0.078	-0.028	3.112	-2.452	0.609	0.199	-1.439	-1.821	-0.003
4	A	8	MET	0	0.007	-0.006	4.052	-0.969	-0.755	0.002	-0.048	-0.168	0.000
5	A	9	SER	0	0.026	0.022	4.416	0.333	0.417	-0.001	-0.003	-0.080	0.000
6	A	10	ILE	0	0.016	0.000	6.705	0.205	0.205	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.022	-0.036	8.823	0.035	0.035	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.054	-0.022	6.846	0.307	0.307	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.014	-0.009	10.471	0.069	0.069	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.006	-0.014	12.688	0.021	0.021	0.000	0.000	0.000	0.000
11	A	15	PHE	0	-0.001	0.026	13.832	0.054	0.054	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.038	0.013	15.927	0.004	0.004	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.046	-0.042	17.866	0.043	0.043	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.039	-0.015	17.383	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.018	-0.020	12.757	0.025	0.025	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.867	-0.930	16.131	-0.277	-0.277	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.936	-0.976	13.870	-0.470	-0.470	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.069	-0.045	14.488	0.002	0.002	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.042	-0.007	15.556	0.008	0.008	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.024	0.010	17.296	0.025	0.025	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.014	-0.009	19.886	0.026	0.026	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.811	-0.892	14.469	-0.159	-0.159	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.001	0.007	18.343	0.012	0.012	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.000	-0.012	17.735	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.007	0.005	16.572	0.015	0.015	0.000	0.000	0.000	0.000
26	A	30	TRP	0	-0.019	-0.028	15.636	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	31	GLN	0	0.013	-0.001	10.912	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	32	CYS	0	-0.049	-0.004	15.538	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.020	0.009	12.403	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.746	-0.853	17.734	-0.179	-0.179	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.042	0.014	18.931	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.016	0.010	20.591	0.032	0.032	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.916	0.944	21.500	0.167	0.167	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.856	0.915	17.151	0.497	0.497	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.052	-0.026	23.168	0.012	0.012	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.843	-0.909	26.037	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.082	-0.029	26.477	0.017	0.017	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.036	0.025	27.292	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.001	-0.009	25.351	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.030	-0.009	21.180	0.009	0.009	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.021	0.012	21.280	0.000	0.000	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.030	-0.020	15.501	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.030	0.025	16.969	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.908	0.954	7.806	0.717	0.717	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.017	0.003	13.002	0.040	0.040	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.752	0.866	11.267	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.723	0.829	10.747	0.174	0.174	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.032	-0.030	10.051	0.083	0.083	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.014	-0.016	11.288	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.808	-0.864	14.442	0.187	0.187	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.007	-0.016	14.070	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.806	-0.886	13.859	0.007	0.007	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.036	0.006	16.213	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.025	0.002	19.451	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.028	0.015	14.843	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.003	-0.003	15.586	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.076	-0.031	19.053	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.035	0.018	20.342	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.036	0.024	17.120	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.021	0.021	20.595	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.830	0.891	23.275	0.036	0.036	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.019	-0.006	22.663	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.850	0.928	19.501	0.173	0.173	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.061	-0.030	25.057	0.001	0.001	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.005	0.000	28.550	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.885	0.944	28.647	0.098	0.098	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.001	-0.002	32.173	0.006	0.006	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.011	-0.012	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.067	0.031	33.785	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.011	-0.002	28.853	0.002	0.002	0.000	0.000	0.000	0.000
71	A	75	CYS	0	-0.031	-0.012	25.907	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.011	-0.005	27.263	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	VAL	0	0.010	0.011	24.362	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.064	-0.029	24.208	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.861	-0.909	20.258	-0.286	-0.286	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.048	-0.013	18.839	0.013	0.013	0.000	0.000	0.000	0.000
77	A	81	PHE	0	0.009	0.002	13.994	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.784	-0.907	13.999	-0.210	-0.210	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.007	0.006	12.321	0.028	0.028	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.714	-0.828	6.369	-1.293	-1.293	0.000	0.000	0.000	0.000
81	A	85	PRO	0	-0.017	0.018	6.876	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	86	GLN	0	0.006	-0.014	2.631	-3.878	-2.034	1.238	-1.065	-2.017	-0.012
83	A	87	SER	0	-0.048	-0.027	7.274	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.054	-0.021	9.616	0.137	0.137	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.002	-0.011	11.425	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.001	0.005	15.327	0.025	0.025	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.019	0.000	18.214	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	92	THR	0	0.007	-0.015	20.494	0.018	0.018	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.852	-0.940	24.028	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.729	0.860	23.400	0.209	0.209	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.052	-0.030	24.883	0.016	0.016	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.009	0.010	25.527	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.026	0.015	24.414	0.008	0.008	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.026	-0.009	26.939	0.003	0.003	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.012	0.018	29.786	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	TRP	0	0.004	-0.027	29.424	0.010	0.010	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.903	-0.942	29.926	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.003	0.002	32.943	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.021	0.018	35.624	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.017	0.005	37.395	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.001	-0.016	38.898	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.002	0.006	35.948	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.061	-0.050	40.505	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.087	-0.035	42.855	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.023	-0.007	44.073	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.883	0.926	44.486	0.022	0.022	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.028	0.013	45.336	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.095	0.045	43.045	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.025	-0.004	40.140	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.787	-0.899	41.349	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.002	0.014	40.909	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.086	0.044	38.988	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	ILE	0	-0.010	-0.022	38.831	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.070	-0.050	40.485	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.057	0.033	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.027	0.024	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.013	-0.017	37.424	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.060	-0.027	40.181	0.002	0.002	0.000	0.000	0.000	0.000
119	A	123	THR	0	-0.008	-0.002	33.822	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.009	-0.025	34.878	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.046	-0.013	37.826	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.038	-0.019	37.370	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.016	0.006	32.834	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.871	0.942	36.599	0.025	0.025	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.027	-0.013	38.558	0.004	0.004	0.000	0.000	0.000	0.000
126	A	130	PHE	0	-0.038	-0.018	33.282	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.019	0.006	33.352	0.003	0.003	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.016	-0.008	29.273	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.015	-0.004	29.629	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.049	-0.044	25.773	0.007	0.007	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.041	-0.002	28.741	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.009	-0.001	28.115	0.006	0.006	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.966	0.963	29.402	0.009	0.009	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.829	-0.898	24.016	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.018	-0.001	25.890	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.032	-0.006	27.882	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	PHE	0	0.033	0.011	23.196	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.034	0.001	29.183	0.009	0.009	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.021	-0.001	29.993	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.080	0.030	30.315	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.812	0.910	32.803	0.079	0.079	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.044	0.020	34.945	0.006	0.006	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.848	-0.886	35.766	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.041	-0.014	33.889	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.040	-0.019	29.822	0.002	0.002	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.030	-0.021	29.722	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.033	0.011	20.215	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.032	0.036	23.805	0.010	0.010	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.020	0.007	23.980	0.012	0.012	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.797	-0.891	21.043	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.012	0.013	23.584	0.011	0.011	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.067	-0.002	26.940	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.026	0.002	28.502	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.017	-0.053	31.252	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.892	0.946	34.635	0.012	0.012	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.917	-0.911	37.019	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.003	-0.008	37.069	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.035	0.003	32.954	0.004	0.004	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.006	-0.003	34.717	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.051	0.006	34.752	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	PHE	0	0.007	0.012	33.809	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.793	-0.854	28.976	0.031	0.031	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.081	0.040	30.473	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.027	0.018	30.573	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.066	-0.035	29.305	0.006	0.006	0.000	0.000	0.000	0.000
166	A	170	ARG	1	0.817	0.865	25.380	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.037	0.026	26.326	0.002	0.002	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.890	0.928	27.934	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	173	SER	0	-0.030	-0.023	23.478	0.005	0.005	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.062	0.014	22.995	0.006	0.006	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.012	-0.031	24.044	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.091	-0.031	24.356	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.011	0.004	18.684	0.007	0.007	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.048	-0.027	21.163	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.008	0.013	23.303	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.025	-0.018	25.265	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	181	GLN	0	0.000	-0.009	28.522	0.010	0.010	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.003	0.009	30.729	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	183	PRO	0	-0.050	-0.012	32.335	0.002	0.002	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.032	-0.020	35.307	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.901	-0.954	34.412	0.042	0.042	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.775	-0.874	35.711	0.009	0.009	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.012	-0.001	35.432	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.084	-0.062	36.690	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.027	-0.018	39.497	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.049	0.031	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.771	-0.879	33.880	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	192	SER	0	-0.077	-0.054	36.417	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.009	0.008	37.762	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.041	0.024	34.845	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.004	-0.002	35.643	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.001	-0.001	37.636	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.021	-0.015	35.261	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	LEU	0	0.016	0.021	32.633	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.000	-0.007	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.878	0.922	39.875	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.088	-0.040	35.629	0.002	0.002	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.021	0.003	35.718	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	MET	0	-0.041	-0.009	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.092	0.048	42.533	0.003	0.003	0.000	0.000	0.000	0.000
201	A	205	PRO	0	0.017	-0.009	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.009	-0.010	47.083	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	CYS	0	0.006	-0.001	45.526	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.022	0.018	44.291	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	PRO	0	0.060	0.038	47.091	0.002	0.002	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.881	0.920	50.073	0.011	0.011	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.786	-0.860	52.614	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	212	TRP	0	0.025	-0.018	44.361	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.006	0.015	48.728	0.001	0.001	0.000	0.000	0.000	0.000
210	A	214	VAL	0	0.001	-0.003	48.842	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	ASN	0	0.018	0.014	48.621	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.075	0.025	43.299	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	ASN	0	0.013	0.018	44.467	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.020	-0.001	45.967	0.001	0.001	0.000	0.000	0.000	0.000
215	A	219	ILE	0	-0.006	0.006	41.309	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.017	-0.033	41.364	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.847	-0.893	41.813	0.008	0.008	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.007	-0.011	42.730	0.002	0.002	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.797	0.890	43.442	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	224	ILE	0	-0.039	-0.004	45.931	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	225	THR	0	0.087	0.046	43.580	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	ILE	0	0.101	0.040	38.319	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.775	-0.872	42.749	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.023	-0.004	45.198	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	PHE	0	0.046	0.012	43.021	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.849	0.917	43.495	0.031	0.031	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.922	0.960	46.320	0.019	0.019	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.846	0.919	49.582	0.009	0.009	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.018	0.014	45.478	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.806	-0.871	47.790	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.076	-0.069	50.865	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.106	-0.041	51.191	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.821	-0.893	53.779	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.058	-0.061	49.588	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	239	TRP	0	-0.009	-0.014	44.898	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.851	0.944	50.745	0.018	0.018	0.000	0.000	0.000	0.000
237	A	241	SER	0	0.027	-0.023	53.992	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	ASN	0	-0.069	-0.010	46.872	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.039	0.032	50.642	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.008	-0.001	45.120	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.018	-0.014	45.720	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.055	-0.028	47.422	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.039	0.018	47.068	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.038	-0.049	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.071	-0.036	45.610	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.845	-0.925	47.685	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.013	-0.013	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.891	0.947	40.288	0.050	0.050	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.854	-0.906	44.911	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.001	0.017	47.089	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.016	-0.045	44.661	0.004	0.004	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.017	0.005	47.796	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.829	0.934	50.345	0.045	0.045	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.762	-0.879	53.125	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.001	-0.016	55.290	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	GLN	0	-0.046	-0.023	56.301	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.041	0.014	56.197	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.819	0.908	49.351	0.054	0.054	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.006	0.003	53.731	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.010	0.006	56.342	0.001	0.001	0.000	0.000	0.000	0.000
261	A	265	VAL	0	0.036	0.022	50.266	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.015	-0.005	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.028	-0.026	53.314	0.001	0.001	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.062	-0.040	54.312	0.002	0.002	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.007	0.007	49.019	0.001	0.001	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.809	-0.910	52.516	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	271	ASN	0	-0.020	-0.020	55.258	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.029	0.019	51.586	0.001	0.001	0.000	0.000	0.000	0.000
269	A	273	TYR	0	-0.087	-0.062	50.931	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.072	-0.044	53.545	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.947	-0.969	57.215	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.065	-0.036	53.587	0.001	0.001	0.000	0.000	0.000	0.000
273	A	277	ARG	1	0.816	0.897	47.996	0.042	0.042	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.897	-0.966	49.916	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	279	ILE	0	0.000	-0.001	48.290	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	280	PHE	0	-0.019	-0.013	46.157	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.861	0.908	44.763	0.038	0.038	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.049	-0.026	41.720	0.000	0.000	0.000	0.000	0.000	0.000
279	A	283	LEU	0	0.025	0.021	40.967	0.001	0.001	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.014	-0.006	35.630	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	PRO	0	-0.018	0.002	33.522	0.001	0.001	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.046	0.006	34.963	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	287	MET	0	-0.008	0.006	36.514	0.000	0.000	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.004	-0.003	39.800	0.003	0.003	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.808	-0.909	37.492	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.032	-0.030	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.025	-0.013	38.832	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	292	ILE	0	0.004	0.000	41.408	0.001	0.001	0.000	0.000	0.000	0.000
289	A	293	ILE	0	0.014	0.018	42.697	0.002	0.002	0.000	0.000	0.000	0.000
290	A	294	PRO	0	0.006	0.009	40.808	0.002	0.002	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.785	-0.877	43.146	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	296	LEU	0	0.036	0.011	46.138	0.003	0.003	0.000	0.000	0.000	0.000
293	A	297	CYS	0	-0.093	-0.039	46.293	0.002	0.002	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.814	-0.886	45.991	-0.069	-0.069	0.000	0.000	0.000	0.000
295	A	299	ILE	0	0.017	0.005	48.936	0.002	0.002	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.006	-0.004	50.821	0.002	0.002	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.877	0.918	46.118	0.072	0.072	0.000	0.000	0.000	0.000
298	A	302	LEU	0	-0.005	0.010	52.063	0.002	0.002	0.000	0.000	0.000	0.000
299	A	303	LEU	0	-0.009	0.009	55.087	0.002	0.002	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.062	-0.027	54.448	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.026	-0.021	55.854	0.001	0.001	0.000	0.000	0.000	0.000
302	A	306	GLN	0	-0.008	-0.019	58.573	0.002	0.002	0.000	0.000	0.000	0.000
303	A	307	SER	0	-0.053	-0.026	60.805	0.002	0.002	0.000	0.000	0.000	0.000
304	A	308	ILE	0	-0.021	0.000	59.840	0.001	0.001	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.040	-0.012	62.581	0.001	0.001	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.067	-0.020	64.953	0.002	0.002	0.000	0.000	0.000	0.000
307	A	320	ASN	0	-0.028	-0.026	62.829	0.000	0.000	0.000	0.000	0.000	0.000
308	A	321	ALA	0	0.052	0.015	60.636	0.001	0.001	0.000	0.000	0.000	0.000
309	A	322	SER	0	0.050	0.028	61.209	0.000	0.000	0.000	0.000	0.000	0.000
310	A	323	HIS	0	0.021	0.013	61.882	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.852	0.916	58.255	0.036	0.036	0.000	0.000	0.000	0.000
312	A	325	LEU	0	-0.027	-0.007	57.140	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	326	VAL	0	-0.004	-0.005	57.164	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	PRO	0	0.036	0.019	57.497	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	PHE	0	0.037	0.016	53.666	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	329	LEU	0	0.009	-0.004	52.147	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.005	0.001	52.634	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	331	ILE	0	0.006	0.012	49.801	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	VAL	0	0.028	0.015	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	333	LEU	0	-0.026	-0.003	48.038	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	334	ASP	-1	-0.843	-0.882	49.103	-0.045	-0.045	0.000	0.000	0.000	0.000
322	A	335	LEU	0	0.050	0.027	45.633	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	336	THR	0	-0.048	-0.036	43.933	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	337	SER	0	-0.043	-0.023	43.811	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.835	-0.878	44.578	-0.046	-0.046	0.000	0.000	0.000	0.000
326	A	339	THR	0	-0.018	-0.021	40.192	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	340	ASN	0	-0.059	-0.019	38.961	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	341	THR	0	-0.026	-0.010	37.590	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	342	PHE	0	0.056	-0.004	39.892	0.005	0.005	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.018	0.027	40.248	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	344	VAL	0	0.048	0.006	38.471	0.002	0.002	0.000	0.000	0.000	0.000
332	A	345	GLY	0	0.040	0.030	41.352	0.003	0.003	0.000	0.000	0.000	0.000
333	A	346	PHE	0	0.001	0.007	44.269	0.005	0.005	0.000	0.000	0.000	0.000
334	A	347	ASN	0	0.043	-0.005	45.236	0.003	0.003	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.813	-0.880	46.610	-0.071	-0.071	0.000	0.000	0.000	0.000
336	A	349	LEU	0	0.017	0.017	48.817	0.003	0.003	0.000	0.000	0.000	0.000
337	A	350	ILE	0	0.031	0.015	49.806	0.004	0.004	0.000	0.000	0.000	0.000
338	A	351	THR	0	-0.038	-0.032	50.910	0.003	0.003	0.000	0.000	0.000	0.000
339	A	352	GLN	0	-0.017	-0.002	53.208	0.001	0.001	0.000	0.000	0.000	0.000
340	A	353	SER	0	-0.006	-0.024	54.588	0.003	0.003	0.000	0.000	0.000	0.000
341	A	354	PHE	0	0.005	-0.016	55.105	0.003	0.003	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.804	0.896	56.234	0.054	0.054	0.000	0.000	0.000	0.000
343	A	356	LEU	0	0.020	0.024	58.311	0.001	0.001	0.000	0.000	0.000	0.000
344	A	357	PRO	0	-0.029	-0.022	61.639	0.000	0.000	0.000	0.000	0.000	0.000
345	A	358	ASP	-1	-0.815	-0.894	63.088	-0.034	-0.034	0.000	0.000	0.000	0.000
346	A	359	ARG	1	0.845	0.906	63.723	0.030	0.030	0.000	0.000	0.000	0.000
347	A	360	GLN	0	0.008	0.000	64.031	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	VAL	0	0.040	0.013	58.058	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	362	ARG	1	0.848	0.931	59.456	0.040	0.040	0.000	0.000	0.000	0.000
350	A	363	PHE	0	-0.024	-0.025	60.687	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	364	LEU	0	0.007	0.013	55.748	0.000	0.000	0.000	0.000	0.000	0.000
352	A	365	LEU	0	0.020	0.004	54.805	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	366	LEU	0	-0.067	-0.035	56.340	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	367	ILE	0	-0.033	-0.008	56.393	0.000	0.000	0.000	0.000	0.000	0.000
355	A	368	TYR	0	0.055	0.007	50.792	0.000	0.000	0.000	0.000	0.000	0.000
356	A	369	LEU	0	0.002	0.017	52.370	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	370	PRO	0	-0.036	-0.037	52.460	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	371	LYS	1	0.889	0.961	49.031	0.045	0.045	0.000	0.000	0.000	0.000
359	A	372	LEU	0	0.012	0.015	47.942	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.077	-0.042	48.234	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	374	GLY	0	0.007	0.007	44.778	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	PRO	0	-0.016	0.007	43.399	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	376	LEU	0	-0.020	0.013	44.471	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	377	SER	0	0.046	0.017	44.666	0.002	0.002	0.000	0.000	0.000	0.000
365	A	378	LYS	1	0.910	0.910	46.289	0.061	0.061	0.000	0.000	0.000	0.000
366	A	379	SER	0	-0.005	0.007	47.316	0.002	0.002	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.734	-0.857	46.352	-0.073	-0.073	0.000	0.000	0.000	0.000
368	A	381	ILE	0	0.028	0.019	49.898	0.003	0.003	0.000	0.000	0.000	0.000
369	A	382	SER	0	-0.045	-0.031	52.552	0.002	0.002	0.000	0.000	0.000	0.000
370	A	383	SER	0	-0.015	-0.010	52.581	0.002	0.002	0.000	0.000	0.000	0.000
371	A	384	ARG	1	0.819	0.874	48.133	0.070	0.070	0.000	0.000	0.000	0.000
372	A	385	ILE	0	-0.020	0.007	52.581	0.002	0.002	0.000	0.000	0.000	0.000
373	A	386	TYR	0	0.037	0.006	55.763	0.003	0.003	0.000	0.000	0.000	0.000
374	A	387	PRO	0	0.003	-0.004	58.008	0.002	0.002	0.000	0.000	0.000	0.000
375	A	388	HIS	0	0.029	0.034	57.570	0.002	0.002	0.000	0.000	0.000	0.000
376	A	389	PHE	0	-0.007	-0.002	58.990	0.002	0.002	0.000	0.000	0.000	0.000
377	A	390	ILE	0	0.015	0.016	60.991	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	GLN	0	0.033	0.012	63.809	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	GLY	0	0.055	0.044	64.970	0.001	0.001	0.000	0.000	0.000	0.000
380	A	393	LEU	0	-0.039	-0.022	66.283	0.001	0.001	0.000	0.000	0.000	0.000
381	A	394	THR	0	-0.118	-0.090	68.885	0.001	0.001	0.000	0.000	0.000	0.000
382	A	395	ASP	-1	-0.710	-0.813	68.876	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	396	SER	0	-0.009	-0.017	70.939	0.001	0.001	0.000	0.000	0.000	0.000
384	A	397	ASP	-1	-0.812	-0.882	70.841	-0.028	-0.028	0.000	0.000	0.000	0.000
385	A	398	ALA	0	0.024	0.002	71.554	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	THR	0	0.005	-0.022	69.995	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	400	LEU	0	0.043	0.021	64.674	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	ARG	1	0.729	0.864	67.084	0.027	0.027	0.000	0.000	0.000	0.000
389	A	402	LEU	0	-0.002	-0.002	68.299	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	403	GLN	0	0.036	0.009	64.127	0.001	0.001	0.000	0.000	0.000	0.000
391	A	404	THR	0	0.010	0.010	63.325	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	405	LEU	0	-0.031	-0.021	63.703	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	LYS	1	0.863	0.925	64.211	0.029	0.029	0.000	0.000	0.000	0.000
394	A	407	THR	0	0.009	0.004	58.695	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	408	ILE	0	-0.005	0.004	59.527	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	PRO	0	-0.043	-0.041	59.674	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	410	CYS	0	-0.027	0.006	55.594	0.000	0.000	0.000	0.000	0.000	0.000
398	A	411	ILE	0	0.052	0.023	54.986	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	412	VAL	0	0.016	0.010	55.786	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	413	SER	0	0.001	0.006	53.087	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	414	CYS	0	-0.047	-0.001	52.360	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	-0.038	0.002	53.357	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	416	THR	0	0.058	0.022	55.163	0.000	0.000	0.000	0.000	0.000	0.000
404	A	417	GLU	-1	-0.839	-0.930	56.164	-0.050	-0.050	0.000	0.000	0.000	0.000
405	A	418	ARG	1	0.807	0.879	59.725	0.043	0.043	0.000	0.000	0.000	0.000
406	A	419	GLN	0	0.018	0.012	57.505	0.001	0.001	0.000	0.000	0.000	0.000
407	A	420	LEU	0	0.013	0.011	59.086	0.002	0.002	0.000	0.000	0.000	0.000
408	A	421	ASN	0	-0.011	-0.024	61.416	0.002	0.002	0.000	0.000	0.000	0.000
409	A	422	ASN	0	0.003	0.027	64.708	0.003	0.003	0.000	0.000	0.000	0.000
410	A	423	GLU	-1	-0.778	-0.863	64.232	-0.038	-0.038	0.000	0.000	0.000	0.000
411	A	424	LEU	0	0.014	0.017	62.262	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	LEU	0	0.052	0.009	65.899	0.001	0.001	0.000	0.000	0.000	0.000
413	A	426	ARG	1	0.871	0.936	69.047	0.035	0.035	0.000	0.000	0.000	0.000
414	A	427	PHE	0	0.007	0.006	66.535	0.001	0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	0.003	0.004	66.917	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	-0.002	-0.002	70.864	0.001	0.001	0.000	0.000	0.000	0.000
417	A	430	LYS	1	0.860	0.937	73.061	0.030	0.030	0.000	0.000	0.000	0.000
418	A	431	THR	0	0.021	-0.027	70.516	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	GLN	0	0.010	0.005	73.761	0.001	0.001	0.000	0.000	0.000	0.000
420	A	433	VAL	0	-0.056	-0.044	76.030	0.001	0.001	0.000	0.000	0.000	0.000
421	A	434	ASP	-1	-0.732	-0.825	74.972	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	435	SER	0	-0.001	0.000	77.681	0.001	0.001	0.000	0.000	0.000	0.000
423	A	436	ASP	-1	-0.827	-0.915	75.980	-0.024	-0.024	0.000	0.000	0.000	0.000
424	A	437	VAL	0	0.046	0.005	77.443	0.000	0.000	0.000	0.000	0.000	0.000
425	A	438	GLU	-1	-0.764	-0.831	72.807	-0.024	-0.024	0.000	0.000	0.000	0.000
426	A	439	ILE	0	-0.020	-0.006	72.249	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.733	0.863	73.288	0.022	0.022	0.000	0.000	0.000	0.000
428	A	441	THR	0	-0.063	-0.059	74.220	0.000	0.000	0.000	0.000	0.000	0.000
429	A	442	TRP	0	0.001	-0.026	66.422	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	443	THR	0	-0.035	-0.010	70.263	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	VAL	0	0.013	0.014	70.797	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	445	ILE	0	-0.001	0.023	67.837	0.000	0.000	0.000	0.000	0.000	0.000
433	A	446	ILE	0	-0.002	-0.006	64.894	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	447	ILE	0	0.003	-0.006	66.513	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	448	SER	0	0.000	-0.024	68.000	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	LYS	1	0.925	0.984	60.273	0.035	0.035	0.000	0.000	0.000	0.000
437	A	450	ILE	0	0.007	0.000	62.379	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.030	-0.022	63.920	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	452	THR	0	-0.023	-0.024	62.750	0.000	0.000	0.000	0.000	0.000	0.000
440	A	453	ILE	0	0.003	0.007	58.735	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	454	LEU	0	-0.013	0.006	60.637	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	455	SER	0	0.006	0.019	60.108	0.000	0.000	0.000	0.000	0.000	0.000
443	A	456	THR	0	-0.054	-0.027	62.133	0.001	0.001	0.000	0.000	0.000	0.000
444	A	457	SER	0	0.055	0.024	65.546	0.000	0.000	0.000	0.000	0.000	0.000
445	A	458	VAL	0	0.070	0.026	67.220	0.000	0.000	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.052	0.029	69.139	0.001	0.001	0.000	0.000	0.000	0.000
447	A	460	ASN	0	-0.020	-0.020	68.904	0.001	0.001	0.000	0.000	0.000	0.000
448	A	461	ARG	1	0.935	0.963	65.800	0.031	0.031	0.000	0.000	0.000	0.000
449	A	462	SER	0	0.056	0.015	70.077	0.000	0.000	0.000	0.000	0.000	0.000
450	A	463	ASN	0	0.021	0.016	73.355	0.002	0.002	0.000	0.000	0.000	0.000
451	A	464	ILE	0	0.003	0.021	69.813	0.001	0.001	0.000	0.000	0.000	0.000
452	A	465	LEU	0	0.013	0.011	70.023	0.000	0.000	0.000	0.000	0.000	0.000
453	A	466	ALA	0	0.035	0.024	73.620	0.001	0.001	0.000	0.000	0.000	0.000
454	A	467	THR	0	-0.037	-0.015	76.405	0.001	0.001	0.000	0.000	0.000	0.000
455	A	468	ALA	0	0.008	0.009	74.084	0.001	0.001	0.000	0.000	0.000	0.000
456	A	469	PHE	0	0.033	0.017	72.717	0.001	0.001	0.000	0.000	0.000	0.000
457	A	470	THR	0	-0.005	-0.020	77.918	0.001	0.001	0.000	0.000	0.000	0.000
458	A	471	LYS	1	0.861	0.935	78.750	0.024	0.024	0.000	0.000	0.000	0.000
459	A	472	SER	0	-0.030	-0.026	77.420	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	LEU	0	-0.021	-0.017	79.811	0.000	0.000	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.930	0.965	82.713	0.020	0.020	0.000	0.000	0.000	0.000
462	A	475	ASP	-1	-0.786	-0.852	81.474	-0.022	-0.022	0.000	0.000	0.000	0.000
463	A	476	PRO	0	0.020	0.010	83.788	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	GLN	0	-0.006	-0.001	82.402	0.001	0.001	0.000	0.000	0.000	0.000
465	A	478	VAL	0	0.053	0.009	83.122	0.000	0.000	0.000	0.000	0.000	0.000
466	A	479	LYS	1	0.850	0.914	74.535	0.023	0.023	0.000	0.000	0.000	0.000
467	A	480	PRO	0	0.042	0.011	77.681	0.000	0.000	0.000	0.000	0.000	0.000
468	A	481	ARG	1	0.756	0.860	78.491	0.018	0.018	0.000	0.000	0.000	0.000
469	A	482	LEU	0	-0.020	-0.016	79.058	0.000	0.000	0.000	0.000	0.000	0.000
470	A	483	ALA	0	-0.004	0.000	74.500	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	ALA	0	-0.001	-0.003	75.025	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	LEU	0	-0.022	-0.002	76.700	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	TYR	0	0.023	0.020	69.085	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	GLY	0	0.018	0.006	72.088	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	488	LEU	0	-0.010	-0.004	72.675	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	GLU	-1	-0.818	-0.886	73.230	-0.022	-0.022	0.000	0.000	0.000	0.000
477	A	490	LYS	1	0.837	0.896	68.833	0.023	0.023	0.000	0.000	0.000	0.000
478	A	491	SER	0	-0.031	-0.023	69.534	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	492	ILE	0	0.014	0.030	71.560	0.000	0.000	0.000	0.000	0.000	0.000
480	A	493	GLU	-1	-0.931	-0.962	67.414	-0.025	-0.025	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.082	-0.029	66.310	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	495	PHE	0	-0.003	0.010	69.751	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	496	ASP	-1	-0.750	-0.858	72.836	-0.023	-0.023	0.000	0.000	0.000	0.000
484	A	497	VAL	0	0.078	0.032	74.144	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	ASN	0	-0.008	0.004	77.221	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	THR	0	-0.030	-0.039	75.150	0.000	0.000	0.000	0.000	0.000	0.000
487	A	500	ILE	0	-0.032	-0.021	76.169	0.000	0.000	0.000	0.000	0.000	0.000
488	A	501	ALA	0	0.010	0.006	79.437	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	ASN	0	-0.072	-0.041	80.614	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	LYS	1	0.882	0.941	78.705	0.023	0.023	0.000	0.000	0.000	0.000
491	A	504	ILE	0	0.002	0.013	76.983	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	LEU	0	0.069	0.043	80.426	0.000	0.000	0.000	0.000	0.000	0.000
493	A	506	THR	0	-0.004	-0.021	83.557	0.000	0.000	0.000	0.000	0.000	0.000
494	A	507	VAL	0	-0.091	-0.033	79.530	0.000	0.000	0.000	0.000	0.000	0.000
495	A	508	ILE	0	0.000	0.006	79.731	0.000	0.000	0.000	0.000	0.000	0.000
496	A	509	ALA	0	0.019	0.015	83.193	0.000	0.000	0.000	0.000	0.000	0.000
497	A	510	PRO	0	-0.032	-0.023	85.766	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	GLY	0	0.018	0.016	85.317	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	LEU	0	0.009	-0.001	86.354	0.000	0.000	0.000	0.000	0.000	0.000
500	A	513	LEU	0	-0.023	-0.017	88.762	0.001	0.001	0.000	0.000	0.000	0.000
501	A	514	ASP	-1	-0.759	-0.826	87.180	-0.018	-0.018	0.000	0.000	0.000	0.000
502	A	515	LYS	1	1.006	0.994	89.803	0.017	0.017	0.000	0.000	0.000	0.000
503	A	516	SER	0	-0.010	0.000	86.396	0.001	0.001	0.000	0.000	0.000	0.000
504	A	517	PRO	0	0.037	0.013	88.672	0.000	0.000	0.000	0.000	0.000	0.000
505	A	518	ILE	0	0.015	0.006	81.997	0.000	0.000	0.000	0.000	0.000	0.000
506	A	519	VAL	0	-0.036	-0.015	83.608	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ARG	1	0.904	0.946	84.934	0.015	0.015	0.000	0.000	0.000	0.000
508	A	521	GLY	0	-0.005	0.004	86.425	0.000	0.000	0.000	0.000	0.000	0.000
509	A	522	ARG	1	0.965	0.972	77.622	0.019	0.019	0.000	0.000	0.000	0.000
510	A	523	ALA	0	0.011	0.008	82.404	0.000	0.000	0.000	0.000	0.000	0.000
511	A	524	LYS	1	0.806	0.880	84.072	0.014	0.014	0.000	0.000	0.000	0.000
512	A	525	ILE	0	0.029	0.021	80.544	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	LEU	0	0.008	0.019	77.272	0.000	0.000	0.000	0.000	0.000	0.000
514	A	527	PHE	0	-0.016	-0.026	80.741	0.000	0.000	0.000	0.000	0.000	0.000
515	A	528	GLU	-1	-0.786	-0.875	83.370	-0.015	-0.015	0.000	0.000	0.000	0.000
516	A	529	GLU	-1	-0.857	-0.922	75.829	-0.020	-0.020	0.000	0.000	0.000	0.000
517	A	530	TYR	0	-0.057	-0.077	75.429	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	531	LEU	0	-0.051	-0.024	80.060	0.000	0.000	0.000	0.000	0.000	0.000
519	A	532	GLU	-1	-0.908	-0.947	80.961	-0.016	-0.016	0.000	0.000	0.000	0.000
520	A	533	LYS	1	0.826	0.911	72.667	0.023	0.023	0.000	0.000	0.000	0.000
521	A	534	LEU	0	-0.048	-0.040	78.698	0.000	0.000	0.000	0.000	0.000	0.000
522	A	535	GLU	-1	-0.863	-0.932	81.000	-0.015	-0.015	0.000	0.000	0.000	0.000
523	A	536	LYS	1	0.826	0.902	75.030	0.019	0.019	0.000	0.000	0.000	0.000
524	A	537	GLU	-1	-0.826	-0.907	75.368	-0.019	-0.019	0.000	0.000	0.000	0.000
525	A	538	ALA	0	-0.060	-0.032	79.393	0.000	0.000	0.000	0.000	0.000	0.000
526	A	539	GLN	0	-0.053	-0.024	82.983	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	LEU	0	-0.015	0.002	77.168	0.000	0.000	0.000	0.000	0.000	0.000
528	A	541	ILE	0	-0.055	-0.010	80.798	0.000	0.000	0.000	0.000	0.000	0.000
529	A	542	GLN	0	-0.007	-0.016	81.154	0.001	0.001	0.000	0.000	0.000	0.000
530	A	543	THR	0	-0.036	-0.022	81.039	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	ASN	0	-0.020	0.007	84.052	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)