FMO DATABASE

FMODB ID: 7657K

Calculation Name: 3PUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P70452

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	533
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11259295.989561
FMO2-HF: Nuclear repulsion	11044124.966803
FMO2-HF: Total energy	-215171.022758
FMO2-MP2: Total energy	-215793.163785

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:3:PRO)

Summations of interaction energy for fragment #1(A:3: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.
-8.331	-0.579	2.36	-3.678	-6.436	-0.021

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.031

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	5	GLY	0	0.007	0.017	3.629	-1.590	0.759	-0.001	-1.127	-1.221	0.003
4	A	6	LEU	0	0.023	-0.002	5.076	0.194	0.277	-0.001	-0.004	-0.077	0.000
5	A	7	LYS	1	0.817	0.913	7.719	0.577	0.577	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.001	0.011	8.302	0.116	0.116	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.041	0.025	7.924	0.133	0.133	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.032	0.009	10.775	0.116	0.116	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.049	0.020	13.067	0.073	0.073	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.971	-0.998	11.791	-0.516	-0.516	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.873	0.940	14.198	0.403	0.403	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.040	0.021	17.286	0.046	0.046	0.000	0.000	0.000	0.000
13	A	15	MET	0	0.013	-0.006	18.377	0.041	0.041	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.102	-0.059	19.278	0.041	0.041	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.862	-0.923	18.964	-0.215	-0.215	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.061	0.036	21.911	0.017	0.017	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.029	0.010	23.202	0.018	0.018	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.846	0.909	21.196	0.201	0.201	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.862	0.944	23.269	0.181	0.181	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.007	0.000	26.696	0.013	0.013	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.875	0.959	27.975	0.130	0.130	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.864	0.911	30.027	0.087	0.087	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.865	0.939	28.240	0.120	0.120	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.032	0.019	34.349	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.910	-0.949	36.100	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	28	TRP	0	0.002	0.007	31.497	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.761	0.872	32.507	0.093	0.093	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.026	0.019	32.918	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.021	-0.003	25.535	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.015	-0.001	30.217	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.034	0.014	25.870	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.747	-0.817	26.363	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	35	GLN	0	0.005	0.006	25.467	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.080	0.050	20.266	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.051	-0.003	21.513	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.017	0.000	22.106	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.847	0.907	21.143	0.164	0.164	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.000	0.000	16.739	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.023	-0.018	17.601	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.033	-0.045	18.763	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.013	0.014	14.182	0.010	0.010	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.065	-0.032	13.545	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.041	0.007	14.859	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.847	0.912	16.682	0.273	0.273	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.047	0.017	20.194	0.009	0.009	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.003	-0.017	23.722	0.009	0.009	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.856	-0.912	19.875	-0.203	-0.203	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.015	-0.013	22.501	0.010	0.010	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.068	-0.018	24.993	0.010	0.010	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.046	-0.020	26.414	0.013	0.013	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.851	-0.914	24.314	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.004	0.012	27.636	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.049	-0.014	27.474	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.012	-0.018	30.434	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.018	-0.005	32.531	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.037	0.014	26.982	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.833	-0.895	30.356	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.763	-0.868	30.965	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.032	-0.001	31.488	0.008	0.008	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.066	-0.028	30.988	0.010	0.010	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.862	0.927	32.347	0.101	0.101	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.862	0.914	36.964	0.056	0.056	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.812	0.897	35.136	0.083	0.083	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.844	-0.920	39.724	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.026	-0.016	41.904	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.019	0.020	38.819	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.043	0.012	41.671	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.010	0.002	43.244	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.002	0.011	37.452	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.790	-0.864	36.717	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.036	0.022	34.211	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.004	-0.008	27.888	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.020	-0.030	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.006	-0.010	22.502	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.014	-0.006	26.320	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.058	0.006	24.710	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.032	-0.008	26.240	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.010	-0.008	29.277	0.010	0.010	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.877	-0.948	30.770	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.927	0.957	33.533	0.088	0.088	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.015	-0.005	29.736	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.028	0.014	32.338	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.018	-0.033	34.554	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.055	-0.032	35.270	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.018	0.028	33.535	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.023	-0.018	36.595	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.133	-0.087	39.731	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.750	-0.830	37.369	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.005	-0.010	37.647	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.932	0.979	42.826	0.057	0.057	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.881	-0.945	45.785	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.009	-0.019	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.040	-0.024	48.262	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.020	-0.013	47.815	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.017	0.015	43.575	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.859	0.929	39.914	0.070	0.070	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.029	-0.038	36.544	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.821	0.904	40.700	0.068	0.068	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.014	-0.013	39.248	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.021	0.016	35.000	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	103	HIS	0	-0.062	-0.035	31.128	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.019	0.009	30.568	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.024	-0.010	25.169	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.020	0.009	26.184	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.013	-0.043	21.683	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.771	-0.838	21.371	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.042	0.003	23.616	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.086	-0.035	26.649	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.043	0.026	29.854	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.827	-0.912	32.488	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.029	-0.010	35.578	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.064	0.033	33.356	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.027	0.014	33.317	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.051	-0.046	35.930	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.919	-0.943	39.213	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.025	0.009	34.679	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.004	0.016	38.144	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.939	0.971	40.373	0.051	0.051	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.056	-0.035	40.482	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.952	0.958	43.022	0.048	0.048	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.106	0.054	38.851	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.009	0.009	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.776	0.883	40.278	0.061	0.061	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.017	0.002	40.263	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.001	0.008	34.788	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.821	0.888	35.564	0.078	0.078	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.048	-0.027	30.262	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.047	0.029	30.308	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.046	-0.018	24.980	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.785	-0.872	25.256	-0.127	-0.127	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.064	-0.035	20.044	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ASN	0	0.001	-0.001	19.864	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.002	0.006	15.206	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.020	0.000	17.871	0.015	0.015	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.014	-0.007	11.752	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.019	0.013	15.761	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.012	0.003	11.053	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.059	-0.054	12.135	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.797	-0.863	9.036	-0.366	-0.366	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.062	-0.071	4.073	-0.211	-0.098	-0.001	-0.013	-0.099	0.000
141	A	143	GLN	0	-0.016	-0.028	3.069	-2.976	-1.036	0.347	-0.837	-1.451	-0.007
142	A	144	VAL	0	0.007	0.010	5.696	0.184	0.184	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.041	-0.029	9.531	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.046	-0.026	12.186	0.053	0.053	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.024	-0.021	16.006	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.850	-0.902	18.946	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.035	0.015	21.333	0.008	0.008	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.055	0.045	24.273	0.008	0.008	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.852	-0.924	25.398	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.050	-0.050	25.412	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.020	0.008	26.044	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.025	-0.006	28.080	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.080	-0.061	30.837	0.006	0.006	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.034	-0.007	27.933	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.035	0.008	26.637	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.022	-0.009	32.128	0.005	0.005	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.023	-0.017	35.381	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	HIS	0	-0.048	-0.024	38.493	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.852	0.901	35.545	0.060	0.060	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.076	0.052	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.044	-0.036	35.761	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.027	-0.002	32.393	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.898	0.925	31.248	0.052	0.052	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.075	-0.031	30.286	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.063	0.024	30.215	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.015	0.005	26.778	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.019	-0.007	25.734	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.856	-0.936	25.459	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.756	0.844	23.870	0.139	0.139	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.021	-0.025	21.650	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.024	0.013	20.911	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.815	-0.876	21.352	-0.128	-0.128	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.036	-0.019	19.302	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.034	0.025	16.229	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.034	0.024	16.380	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.039	-0.034	17.513	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.028	0.013	10.182	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	180	CYS	0	-0.025	-0.013	12.750	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.059	0.019	13.803	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.043	-0.035	12.068	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.039	-0.008	7.610	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.818	0.883	10.762	0.211	0.211	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.795	-0.856	9.446	-0.269	-0.269	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.040	-0.057	13.294	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.024	0.003	13.960	0.018	0.018	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.026	0.010	15.923	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.009	0.011	18.226	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.827	0.894	19.096	0.029	0.029	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.015	-0.003	20.708	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.775	0.851	22.782	0.049	0.049	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.000	-0.005	24.262	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.915	-0.931	27.837	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.008	0.014	27.511	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.996	0.974	28.402	0.027	0.027	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.798	-0.880	28.674	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.015	-0.031	24.451	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.030	0.018	25.060	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.040	-0.011	27.407	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.007	0.008	21.712	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.024	0.014	22.685	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.047	-0.038	23.710	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.013	0.009	25.994	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.026	-0.020	19.543	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.046	-0.032	22.295	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.828	-0.907	23.751	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.792	0.877	23.015	0.107	0.107	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.002	-0.010	17.894	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.809	-0.874	21.657	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.032	-0.006	24.433	0.004	0.004	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.006	-0.019	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.811	0.907	19.579	0.090	0.090	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.060	-0.031	22.207	0.007	0.007	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.983	-0.973	24.011	-0.113	-0.113	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.764	-0.851	18.718	-0.160	-0.160	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.028	0.010	21.018	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.049	-0.033	18.356	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	MET	0	-0.030	0.014	16.392	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.000	-0.011	14.571	0.018	0.018	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.967	-0.972	15.630	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.018	-0.012	14.822	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.063	-0.033	14.641	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.772	-0.886	10.435	0.236	0.236	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.823	0.900	10.335	0.272	0.272	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.005	0.014	12.864	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.859	0.918	13.004	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.002	-0.008	11.125	0.019	0.019	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.006	0.016	12.878	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.005	-0.003	13.484	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.004	0.017	15.509	0.021	0.021	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.017	-0.005	17.167	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.012	-0.009	17.884	0.018	0.018	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.727	-0.820	21.550	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.782	0.835	19.705	0.094	0.094	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.033	0.017	24.270	0.005	0.005	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.063	-0.038	18.913	0.007	0.007	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.732	-0.834	21.566	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.005	-0.001	23.874	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.016	0.011	25.301	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.038	-0.056	20.301	0.004	0.004	0.000	0.000	0.000	0.000
240	A	242	PRO	0	-0.012	-0.015	21.954	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.029	-0.017	23.214	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.024	-0.002	24.087	0.004	0.004	0.000	0.000	0.000	0.000
243	A	245	HIS	0	-0.001	-0.016	24.278	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.823	-0.893	19.684	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.016	-0.003	21.597	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.027	0.004	16.277	0.008	0.008	0.000	0.000	0.000	0.000
247	A	249	PHE	0	0.015	-0.004	16.817	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.009	0.004	13.218	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.015	-0.015	17.063	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	252	MET	0	-0.007	0.019	18.922	0.003	0.003	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.004	-0.034	19.904	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.081	-0.079	18.030	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.837	-0.884	22.280	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.033	-0.019	24.726	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.010	0.002	24.600	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	PRO	0	-0.024	-0.009	26.701	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.071	-0.035	21.702	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.841	-0.927	24.986	-0.108	-0.108	0.000	0.000	0.000	0.000
259	A	261	ASN	0	-0.125	-0.067	22.646	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.779	-0.841	18.171	-0.209	-0.209	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.045	-0.005	20.433	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	TYR	0	0.023	-0.025	23.192	0.007	0.007	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.813	0.889	24.745	0.072	0.072	0.000	0.000	0.000	0.000
264	A	266	TYR	0	0.002	-0.001	26.454	0.006	0.006	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.906	-0.948	30.538	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.082	-0.051	33.282	0.005	0.005	0.000	0.000	0.000	0.000
267	A	276	VAL	0	-0.014	-0.013	32.287	0.001	0.001	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.895	0.967	28.105	0.046	0.046	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.806	-0.913	27.262	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	279	VAL	0	-0.058	-0.028	21.133	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	280	LEU	0	0.015	0.009	18.607	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.023	-0.003	17.637	0.001	0.001	0.000	0.000	0.000	0.000
273	A	282	ASP	-1	-0.767	-0.890	14.114	-0.364	-0.364	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.780	-0.869	7.918	-0.764	-0.764	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.831	-0.881	11.711	-0.286	-0.286	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.835	-0.910	14.154	-0.080	-0.080	0.000	0.000	0.000	0.000
277	A	286	ASP	-1	-0.827	-0.929	12.493	-0.171	-0.171	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.067	-0.022	13.179	0.034	0.034	0.000	0.000	0.000	0.000
279	A	288	TRP	0	0.045	0.009	13.858	0.046	0.046	0.000	0.000	0.000	0.000
280	A	289	ILE	0	-0.051	-0.012	8.301	0.009	0.009	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.038	-0.010	10.421	0.044	0.044	0.000	0.000	0.000	0.000
282	A	291	LEU	0	-0.038	-0.027	12.331	0.054	0.054	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.815	0.896	7.887	0.428	0.428	0.000	0.000	0.000	0.000
284	A	293	HIS	0	0.043	0.019	8.950	0.052	0.052	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.812	0.910	12.914	-0.143	-0.143	0.000	0.000	0.000	0.000
286	A	295	HIS	0	0.043	0.002	15.811	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	296	ILE	0	0.012	-0.001	19.378	0.004	0.004	0.000	0.000	0.000	0.000
288	A	297	ALA	0	-0.011	0.005	21.976	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.888	-0.942	17.861	0.131	0.131	0.000	0.000	0.000	0.000
290	A	299	VAL	0	0.010	0.015	18.583	0.008	0.008	0.000	0.000	0.000	0.000
291	A	300	SER	0	0.005	0.006	20.436	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	GLN	0	0.011	0.007	22.257	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.770	-0.867	16.227	0.180	0.180	0.000	0.000	0.000	0.000
294	A	303	VAL	0	0.036	0.034	19.451	0.003	0.003	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.045	-0.026	21.128	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.828	0.898	18.055	-0.156	-0.156	0.000	0.000	0.000	0.000
297	A	306	SER	0	0.022	0.004	18.003	0.007	0.007	0.000	0.000	0.000	0.000
298	A	307	LEU	0	0.002	0.011	19.544	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.929	0.985	23.057	-0.103	-0.103	0.000	0.000	0.000	0.000
300	A	309	ASP	-1	-0.916	-0.944	17.890	0.123	0.123	0.000	0.000	0.000	0.000
301	A	310	PHE	0	0.026	0.014	20.324	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.082	-0.067	21.434	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	312	SER	0	-0.068	-0.043	22.507	0.000	0.000	0.000	0.000	0.000	0.000
304	A	313	SER	0	0.051	0.046	21.004	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.814	0.903	23.099	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	324	MET	0	0.027	0.007	35.021	0.001	0.001	0.000	0.000	0.000	0.000
307	A	325	ARG	1	0.981	0.971	40.456	0.005	0.005	0.000	0.000	0.000	0.000
308	A	326	ASP	-1	-0.788	-0.856	36.132	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	327	LEU	0	0.024	-0.008	37.187	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	SER	0	-0.048	-0.026	36.907	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	329	GLN	0	0.032	-0.003	32.175	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	330	MET	0	-0.008	0.012	31.828	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.048	0.018	32.580	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	332	LYS	1	0.890	0.937	29.330	0.037	0.037	0.000	0.000	0.000	0.000
315	A	333	LYS	1	0.929	0.961	26.994	0.015	0.015	0.000	0.000	0.000	0.000
316	A	334	MET	0	-0.001	0.018	28.335	0.000	0.000	0.000	0.000	0.000	0.000
317	A	335	PRO	0	0.044	0.012	29.224	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	336	GLN	0	-0.048	-0.025	24.268	0.000	0.000	0.000	0.000	0.000	0.000
319	A	337	TYR	0	0.056	0.018	24.912	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	338	GLN	0	0.005	-0.013	26.229	0.000	0.000	0.000	0.000	0.000	0.000
321	A	339	LYS	1	0.932	0.981	23.632	0.082	0.082	0.000	0.000	0.000	0.000
322	A	340	GLU	-1	-0.789	-0.876	19.597	-0.076	-0.076	0.000	0.000	0.000	0.000
323	A	341	LEU	0	-0.007	-0.001	22.924	0.004	0.004	0.000	0.000	0.000	0.000
324	A	342	SER	0	0.019	0.018	25.581	0.005	0.005	0.000	0.000	0.000	0.000
325	A	343	LYS	1	0.830	0.929	17.435	0.109	0.109	0.000	0.000	0.000	0.000
326	A	344	TYR	0	0.018	-0.011	20.373	0.004	0.004	0.000	0.000	0.000	0.000
327	A	345	SER	0	-0.043	-0.037	23.321	0.002	0.002	0.000	0.000	0.000	0.000
328	A	346	THR	0	-0.018	-0.007	22.986	0.002	0.002	0.000	0.000	0.000	0.000
329	A	347	HIS	0	0.007	-0.014	17.966	0.013	0.013	0.000	0.000	0.000	0.000
330	A	348	LEU	0	-0.026	-0.009	22.124	0.006	0.006	0.000	0.000	0.000	0.000
331	A	349	HIS	0	0.028	0.014	24.904	0.006	0.006	0.000	0.000	0.000	0.000
332	A	350	LEU	0	0.019	0.019	20.629	0.001	0.001	0.000	0.000	0.000	0.000
333	A	351	ALA	0	0.016	0.006	22.657	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	GLU	-1	-0.849	-0.932	24.275	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	353	ASP	-1	-0.816	-0.898	27.199	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	354	CYS	0	-0.013	0.011	23.860	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	355	MET	0	-0.041	-0.025	25.434	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.814	0.909	28.892	0.020	0.020	0.000	0.000	0.000	0.000
339	A	357	HIS	0	-0.025	-0.013	29.173	0.000	0.000	0.000	0.000	0.000	0.000
340	A	358	TYR	0	-0.061	-0.069	28.135	0.000	0.000	0.000	0.000	0.000	0.000
341	A	359	GLN	0	-0.068	-0.043	30.478	0.004	0.004	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.025	0.017	33.851	0.003	0.003	0.000	0.000	0.000	0.000
343	A	361	THR	0	-0.033	-0.011	35.497	0.001	0.001	0.000	0.000	0.000	0.000
344	A	362	VAL	0	0.062	0.038	28.863	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	ASP	-1	-0.836	-0.870	31.335	0.014	0.014	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.817	0.890	32.346	0.005	0.005	0.000	0.000	0.000	0.000
347	A	365	LEU	0	-0.024	-0.015	32.186	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	CYS	0	0.022	0.012	28.465	0.000	0.000	0.000	0.000	0.000	0.000
349	A	367	ARG	1	0.942	0.974	30.064	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	368	VAL	0	0.016	0.005	32.391	0.002	0.002	0.000	0.000	0.000	0.000
351	A	369	GLU	-1	-0.791	-0.894	28.622	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	370	GLN	0	0.044	0.029	24.566	0.006	0.006	0.000	0.000	0.000	0.000
353	A	371	ASP	-1	-0.851	-0.918	29.206	0.021	0.021	0.000	0.000	0.000	0.000
354	A	372	LEU	0	-0.088	-0.046	32.280	0.001	0.001	0.000	0.000	0.000	0.000
355	A	373	ALA	0	0.014	0.014	26.994	0.000	0.000	0.000	0.000	0.000	0.000
356	A	374	MET	0	-0.015	-0.006	26.322	0.001	0.001	0.000	0.000	0.000	0.000
357	A	375	GLY	0	0.015	0.023	29.552	0.002	0.002	0.000	0.000	0.000	0.000
358	A	376	THR	0	-0.044	-0.023	32.000	0.000	0.000	0.000	0.000	0.000	0.000
359	A	377	ASP	-1	-0.816	-0.912	32.911	0.027	0.027	0.000	0.000	0.000	0.000
360	A	378	ALA	0	-0.020	-0.035	31.653	0.002	0.002	0.000	0.000	0.000	0.000
361	A	379	GLU	-1	-1.013	-0.983	32.412	0.036	0.036	0.000	0.000	0.000	0.000
362	A	380	GLY	0	0.038	0.014	33.436	0.004	0.004	0.000	0.000	0.000	0.000
363	A	381	GLU	-1	-0.955	-0.973	34.478	0.033	0.033	0.000	0.000	0.000	0.000
364	A	382	LYS	1	0.957	0.983	36.446	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	383	ILE	0	-0.017	-0.011	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	384	LYS	1	0.860	0.928	38.212	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.808	-0.924	42.039	0.002	0.002	0.000	0.000	0.000	0.000
368	A	386	PRO	0	-0.021	0.001	37.753	0.000	0.000	0.000	0.000	0.000	0.000
369	A	387	MET	0	0.009	0.036	39.772	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	388	ARG	1	0.943	0.952	42.439	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	389	ALA	0	-0.024	-0.010	39.104	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	ILE	0	0.058	0.039	37.570	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	391	VAL	0	0.014	0.017	40.331	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	392	PRO	0	-0.031	-0.024	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	393	ILE	0	0.001	0.007	36.937	0.000	0.000	0.000	0.000	0.000	0.000
376	A	394	LEU	0	-0.005	-0.003	39.233	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.007	-0.003	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	396	ASP	-1	-0.854	-0.899	41.150	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	397	ALA	0	0.000	-0.009	42.640	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	398	ASN	0	-0.073	-0.031	39.820	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	399	VAL	0	0.016	0.010	36.373	0.000	0.000	0.000	0.000	0.000	0.000
382	A	400	SER	0	-0.013	-0.030	34.688	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	401	THR	0	0.035	0.000	37.317	0.002	0.002	0.000	0.000	0.000	0.000
384	A	402	TYR	0	-0.009	-0.034	32.022	0.003	0.003	0.000	0.000	0.000	0.000
385	A	403	ASP	-1	-0.764	-0.840	31.922	-0.031	-0.031	0.000	0.000	0.000	0.000
386	A	404	LYS	1	0.785	0.893	33.858	0.018	0.018	0.000	0.000	0.000	0.000
387	A	405	ILE	0	-0.011	-0.008	33.854	0.002	0.002	0.000	0.000	0.000	0.000
388	A	406	ARG	1	0.767	0.870	26.870	0.037	0.037	0.000	0.000	0.000	0.000
389	A	407	ILE	0	0.022	0.012	32.172	0.002	0.002	0.000	0.000	0.000	0.000
390	A	408	ILE	0	-0.038	-0.019	34.212	0.003	0.003	0.000	0.000	0.000	0.000
391	A	409	LEU	0	0.007	0.004	31.509	0.002	0.002	0.000	0.000	0.000	0.000
392	A	410	LEU	0	0.034	0.018	28.089	0.002	0.002	0.000	0.000	0.000	0.000
393	A	411	TYR	0	-0.039	-0.039	32.060	0.004	0.004	0.000	0.000	0.000	0.000
394	A	412	ILE	0	-0.034	-0.012	35.530	0.002	0.002	0.000	0.000	0.000	0.000
395	A	413	PHE	0	0.042	0.005	29.501	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	LEU	0	-0.050	-0.001	32.713	0.002	0.002	0.000	0.000	0.000	0.000
397	A	415	LYS	1	0.855	0.917	33.817	0.002	0.002	0.000	0.000	0.000	0.000
398	A	416	ASN	0	-0.029	-0.005	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	417	GLY	0	0.039	0.040	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	418	ILE	0	-0.045	-0.025	38.491	0.002	0.002	0.000	0.000	0.000	0.000
401	A	419	THR	0	0.014	-0.009	41.778	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	420	GLU	-1	-0.850	-0.938	45.085	-0.017	-0.017	0.000	0.000	0.000	0.000
403	A	421	GLU	-1	-0.853	-0.912	46.377	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	422	ASN	0	-0.067	-0.046	44.694	0.001	0.001	0.000	0.000	0.000	0.000
405	A	423	LEU	0	0.044	0.038	40.773	0.000	0.000	0.000	0.000	0.000	0.000
406	A	424	ASN	0	-0.004	-0.014	43.929	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	425	LYS	1	0.862	0.934	47.001	0.009	0.009	0.000	0.000	0.000	0.000
408	A	426	LEU	0	0.036	0.021	40.599	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	ILE	0	0.057	0.024	42.668	0.000	0.000	0.000	0.000	0.000	0.000
410	A	428	GLN	0	0.008	0.006	44.559	0.000	0.000	0.000	0.000	0.000	0.000
411	A	429	HIS	0	-0.105	-0.068	45.704	0.001	0.001	0.000	0.000	0.000	0.000
412	A	430	ALA	0	0.012	0.011	41.755	0.000	0.000	0.000	0.000	0.000	0.000
413	A	431	GLN	0	-0.096	-0.049	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	432	ILE	0	0.016	0.024	39.894	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	433	PRO	0	0.024	0.022	42.479	0.001	0.001	0.000	0.000	0.000	0.000
416	A	434	PRO	0	0.023	-0.006	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	435	GLU	-1	-0.848	-0.913	41.377	-0.037	-0.037	0.000	0.000	0.000	0.000
418	A	436	ASP	-1	-0.775	-0.881	38.901	-0.038	-0.038	0.000	0.000	0.000	0.000
419	A	437	SER	0	-0.080	-0.058	38.978	0.000	0.000	0.000	0.000	0.000	0.000
420	A	438	GLU	-1	-0.773	-0.880	40.015	-0.035	-0.035	0.000	0.000	0.000	0.000
421	A	439	ILE	0	-0.012	0.016	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	440	ILE	0	-0.006	-0.007	35.421	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	441	THR	0	-0.010	-0.010	36.658	0.001	0.001	0.000	0.000	0.000	0.000
424	A	442	ASN	0	-0.024	-0.051	35.368	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	443	MET	0	0.011	0.023	28.240	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	444	ALA	0	0.016	0.008	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	445	HIS	0	-0.026	-0.011	34.022	0.000	0.000	0.000	0.000	0.000	0.000
428	A	446	LEU	0	-0.054	-0.027	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	447	GLY	0	-0.020	-0.006	29.718	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	448	VAL	0	-0.031	0.002	29.732	0.003	0.003	0.000	0.000	0.000	0.000
431	A	449	PRO	0	0.003	-0.004	32.447	0.000	0.000	0.000	0.000	0.000	0.000
432	A	450	ILE	0	0.006	0.007	34.153	0.000	0.000	0.000	0.000	0.000	0.000
433	A	451	VAL	0	-0.015	-0.020	37.686	0.002	0.002	0.000	0.000	0.000	0.000
434	A	452	THR	0	-0.052	-0.020	41.469	0.000	0.000	0.000	0.000	0.000	0.000
435	A	464	ARG	1	0.774	0.872	21.130	-0.023	-0.023	0.000	0.000	0.000	0.000
436	A	465	LYS	1	0.784	0.855	23.791	-0.028	-0.028	0.000	0.000	0.000	0.000
437	A	466	GLU	-1	-0.806	-0.886	23.251	0.070	0.070	0.000	0.000	0.000	0.000
438	A	467	ARG	1	0.795	0.882	16.776	-0.094	-0.094	0.000	0.000	0.000	0.000
439	A	468	ILE	0	0.004	-0.026	22.278	0.002	0.002	0.000	0.000	0.000	0.000
440	A	469	SER	0	-0.031	-0.019	20.053	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	470	GLU	-1	-0.830	-0.883	17.518	0.151	0.151	0.000	0.000	0.000	0.000
442	A	471	GLN	0	-0.011	0.008	19.831	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	472	THR	0	-0.035	-0.017	21.072	0.002	0.002	0.000	0.000	0.000	0.000
444	A	473	TYR	0	0.019	-0.005	21.054	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	474	GLN	0	0.023	0.002	25.684	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	475	LEU	0	0.003	0.016	27.524	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	476	SER	0	-0.059	-0.038	22.098	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	477	ARG	1	0.786	0.879	23.320	-0.021	-0.021	0.000	0.000	0.000	0.000
449	A	478	TRP	0	0.007	-0.012	21.919	0.010	0.010	0.000	0.000	0.000	0.000
450	A	479	THR	0	0.026	0.011	17.898	0.008	0.008	0.000	0.000	0.000	0.000
451	A	480	PRO	0	-0.004	0.003	17.243	0.000	0.000	0.000	0.000	0.000	0.000
452	A	481	ILE	0	0.022	0.018	18.417	0.009	0.009	0.000	0.000	0.000	0.000
453	A	482	ILE	0	-0.034	-0.015	14.598	0.005	0.005	0.000	0.000	0.000	0.000
454	A	483	LYS	1	0.840	0.893	13.426	-0.149	-0.149	0.000	0.000	0.000	0.000
455	A	484	ASP	-1	-0.762	-0.860	15.275	0.059	0.059	0.000	0.000	0.000	0.000
456	A	485	ILE	0	0.030	0.025	16.653	0.007	0.007	0.000	0.000	0.000	0.000
457	A	486	MET	0	-0.066	-0.005	11.097	0.000	0.000	0.000	0.000	0.000	0.000
458	A	487	GLU	-1	-0.759	-0.874	13.614	0.169	0.169	0.000	0.000	0.000	0.000
459	A	488	ASP	-1	-0.847	-0.931	14.769	0.062	0.062	0.000	0.000	0.000	0.000
460	A	489	THR	0	-0.096	-0.069	14.507	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	490	ILE	0	-0.066	-0.029	9.869	0.002	0.002	0.000	0.000	0.000	0.000
462	A	491	GLU	-1	-1.014	-1.003	13.925	0.218	0.218	0.000	0.000	0.000	0.000
463	A	492	ASP	-1	-1.015	-1.002	17.272	0.037	0.037	0.000	0.000	0.000	0.000
464	A	493	LYS	1	0.909	0.952	19.376	-0.070	-0.070	0.000	0.000	0.000	0.000
465	A	494	LEU	0	-0.012	0.017	18.548	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	495	ASP	-1	-0.765	-0.864	21.127	0.002	0.002	0.000	0.000	0.000	0.000
467	A	496	THR	0	0.033	-0.008	24.599	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	497	LYS	1	0.900	0.960	25.747	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	498	HIS	0	-0.090	-0.066	26.374	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	499	TYR	0	0.010	0.002	21.807	-0.009	-0.009	0.000	0.000	0.000	0.000
471	A	500	PRO	0	0.001	0.026	23.276	0.002	0.002	0.000	0.000	0.000	0.000
472	A	501	TYR	0	0.005	-0.016	19.731	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	502	ILE	0	-0.037	-0.006	24.011	0.003	0.003	0.000	0.000	0.000	0.000
474	A	503	SER	0	-0.030	-0.007	24.333	0.006	0.006	0.000	0.000	0.000	0.000
475	A	532	ARG	1	0.917	0.941	8.305	-0.063	-0.063	0.000	0.000	0.000	0.000
476	A	533	SER	0	0.017	-0.004	3.430	0.027	0.218	0.002	-0.051	-0.143	0.000
477	A	534	GLY	0	-0.043	-0.019	5.574	0.066	0.066	0.000	0.000	0.000	0.000
478	A	535	PRO	0	-0.061	0.000	7.468	-0.136	-0.136	0.000	0.000	0.000	0.000
479	A	536	ARG	1	0.834	0.873	4.183	0.859	0.972	-0.001	-0.008	-0.105	0.000
480	A	537	LEU	0	0.002	0.010	8.451	0.058	0.058	0.000	0.000	0.000	0.000
481	A	538	ILE	0	0.011	0.010	9.723	-0.061	-0.061	0.000	0.000	0.000	0.000
482	A	539	ILE	0	0.034	0.013	11.474	0.056	0.056	0.000	0.000	0.000	0.000
483	A	540	PHE	0	0.011	0.012	13.800	-0.035	-0.035	0.000	0.000	0.000	0.000
484	A	541	ILE	0	0.029	0.021	16.639	0.022	0.022	0.000	0.000	0.000	0.000
485	A	542	LEU	0	0.005	0.016	19.465	-0.010	-0.010	0.000	0.000	0.000	0.000
486	A	543	GLY	0	0.057	0.014	22.777	0.009	0.009	0.000	0.000	0.000	0.000
487	A	544	GLY	0	0.005	-0.003	20.846	0.007	0.007	0.000	0.000	0.000	0.000
488	A	545	VAL	0	-0.005	0.005	14.956	0.008	0.008	0.000	0.000	0.000	0.000
489	A	546	SER	0	0.017	0.001	18.275	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	547	LEU	0	0.072	0.017	15.754	-0.014	-0.014	0.000	0.000	0.000	0.000
491	A	548	ASN	0	-0.034	-0.014	14.823	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	549	GLU	-1	-0.738	-0.840	15.086	-0.089	-0.089	0.000	0.000	0.000	0.000
493	A	550	MET	0	-0.028	-0.002	11.873	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	551	ARG	1	0.793	0.870	10.545	-0.044	-0.044	0.000	0.000	0.000	0.000
495	A	552	CYS	0	-0.004	0.004	10.549	0.031	0.031	0.000	0.000	0.000	0.000
496	A	553	ALA	0	0.040	0.020	7.912	0.054	0.054	0.000	0.000	0.000	0.000
497	A	554	TYR	0	-0.010	-0.028	4.905	-0.072	-0.072	0.000	0.000	0.000	0.000
498	A	555	GLU	-1	-0.839	-0.908	7.043	0.314	0.314	0.000	0.000	0.000	0.000
499	A	556	VAL	0	0.014	0.006	9.468	0.138	0.138	0.000	0.000	0.000	0.000
500	A	557	THR	0	-0.033	-0.016	2.464	-0.647	-0.102	0.367	-0.205	-0.707	-0.001
501	A	558	GLN	0	-0.069	-0.038	4.134	0.444	0.558	-0.001	-0.006	-0.108	0.000
502	A	559	ALA	0	-0.021	0.000	7.351	0.087	0.087	0.000	0.000	0.000	0.000
503	A	560	ASN	0	0.022	0.018	8.663	0.003	0.003	0.000	0.000	0.000	0.000
504	A	561	GLY	0	0.009	0.011	6.345	-0.077	-0.077	0.000	0.000	0.000	0.000
505	A	562	LYS	1	0.747	0.863	5.541	-0.007	-0.007	0.000	0.000	0.000	0.000
506	A	563	TRP	0	0.012	-0.007	6.512	-0.135	-0.135	0.000	0.000	0.000	0.000
507	A	564	GLU	-1	-0.763	-0.846	2.558	-4.168	-2.017	1.651	-1.417	-2.385	-0.016
508	A	565	VAL	0	-0.002	0.002	4.776	-0.039	-0.002	-0.001	-0.004	-0.031	0.000
509	A	566	LEU	0	-0.026	-0.004	4.424	-0.348	-0.232	-0.001	-0.006	-0.109	0.000
510	A	567	ILE	0	0.015	0.008	7.819	0.112	0.112	0.000	0.000	0.000	0.000
511	A	568	GLY	0	0.074	0.020	11.151	-0.052	-0.052	0.000	0.000	0.000	0.000
512	A	569	SER	0	-0.044	-0.034	13.939	0.037	0.037	0.000	0.000	0.000	0.000
513	A	570	THR	0	0.052	0.007	17.706	-0.019	-0.019	0.000	0.000	0.000	0.000
514	A	571	HIS	0	-0.048	0.004	20.012	-0.008	-0.008	0.000	0.000	0.000	0.000
515	A	572	ILE	0	0.087	0.046	15.292	0.003	0.003	0.000	0.000	0.000	0.000
516	A	573	LEU	0	-0.070	-0.029	18.987	0.014	0.014	0.000	0.000	0.000	0.000
517	A	574	THR	0	0.050	0.018	20.697	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	575	PRO	0	0.060	0.035	23.324	0.000	0.000	0.000	0.000	0.000	0.000
519	A	576	GLN	0	-0.046	-0.030	26.363	0.003	0.003	0.000	0.000	0.000	0.000
520	A	577	LYS	1	0.922	0.967	22.390	0.130	0.130	0.000	0.000	0.000	0.000
521	A	578	LEU	0	0.023	0.016	25.580	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	579	LEU	0	0.027	0.020	27.487	0.003	0.003	0.000	0.000	0.000	0.000
523	A	580	ASP	-1	-0.776	-0.860	30.175	-0.060	-0.060	0.000	0.000	0.000	0.000
524	A	581	THR	0	-0.127	-0.073	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	582	LEU	0	-0.010	-0.015	30.397	0.002	0.002	0.000	0.000	0.000	0.000
526	A	583	LYS	1	0.785	0.880	32.625	0.044	0.044	0.000	0.000	0.000	0.000
527	A	584	LYS	1	0.893	0.944	31.592	0.076	0.076	0.000	0.000	0.000	0.000
528	A	585	LEU	0	0.023	0.045	31.969	0.000	0.000	0.000	0.000	0.000	0.000
529	A	586	ASN	0	-0.077	-0.032	35.774	0.001	0.001	0.000	0.000	0.000	0.000
530	A	587	LYS	1	0.855	0.934	38.846	0.042	0.042	0.000	0.000	0.000	0.000
531	A	588	THR	0	-0.005	0.000	39.637	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	589	ASP	-1	-0.860	-0.911	38.147	-0.058	-0.058	0.000	0.000	0.000	0.000
533	A	590	GLU	-1	-1.008	-0.995	40.564	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)