FMO DATABASE

FMODB ID: 4J78N

Calculation Name: 4GAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GAX

Chain ID: A

ChEMBL ID:

UniProt ID: M4GGS1

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	525
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11524121.265187
FMO2-HF: Nuclear repulsion	11311409.207253
FMO2-HF: Total energy	-212712.057934
FMO2-MP2: Total energy	-213336.598071

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-2.412	0.513	-0.021	-1.54	-1.363	0.007

Interaction energy analysis for fragmet #1(A:13:ALA)

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 : 0.025

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	15	PHE	0	0.052	0.030	3.814	-1.223	1.675	-0.020	-1.537	-1.341	0.007
4	A	16	SER	0	-0.013	-0.012	6.056	0.033	0.033	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.018	0.002	9.480	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	18	SER	0	0.053	0.035	12.506	0.083	0.083	0.000	0.000	0.000	0.000
7	A	19	ILE	0	-0.024	-0.026	15.057	0.025	0.025	0.000	0.000	0.000	0.000
8	A	20	TRP	0	-0.051	-0.034	17.318	0.059	0.059	0.000	0.000	0.000	0.000
9	A	21	GLY	0	-0.011	0.008	19.085	0.026	0.026	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.884	-0.950	20.720	-0.323	-0.323	0.000	0.000	0.000	0.000
11	A	23	GLN	0	-0.061	-0.032	23.674	0.012	0.012	0.000	0.000	0.000	0.000
12	A	24	PHE	0	-0.003	-0.014	22.785	0.020	0.020	0.000	0.000	0.000	0.000
13	A	25	LEU	0	0.013	0.027	24.388	0.006	0.006	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.004	-0.002	26.439	0.007	0.007	0.000	0.000	0.000	0.000
15	A	27	VAL	0	-0.011	-0.002	30.221	0.000	0.000	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.895	-0.955	32.332	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	29	ASN	0	-0.055	-0.048	33.799	0.000	0.000	0.000	0.000	0.000	0.000
18	A	30	GLN	0	-0.025	0.001	36.665	0.005	0.005	0.000	0.000	0.000	0.000
19	A	31	VAL	0	-0.033	0.011	40.245	0.003	0.003	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.896	-0.941	43.083	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	33	GLN	0	0.046	-0.010	46.722	0.000	0.000	0.000	0.000	0.000	0.000
22	A	34	GLY	0	-0.030	-0.013	49.566	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	VAL	0	0.048	0.021	45.233	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.906	-0.960	47.681	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.070	-0.048	48.970	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.007	-0.009	50.354	0.002	0.002	0.000	0.000	0.000	0.000
27	A	39	VAL	0	0.079	0.037	46.071	0.003	0.003	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.903	0.965	49.515	0.049	0.049	0.000	0.000	0.000	0.000
29	A	41	ASP	-1	-0.853	-0.935	51.881	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.033	0.033	49.537	0.002	0.002	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.939	0.971	47.460	0.054	0.054	0.000	0.000	0.000	0.000
32	A	44	LYS	1	0.828	0.907	51.503	0.042	0.042	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.876	-0.923	54.680	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.022	0.008	49.878	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.889	0.944	50.632	0.044	0.044	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.044	-0.036	54.475	0.001	0.001	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.016	-0.002	53.705	0.001	0.001	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.001	-0.001	50.678	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.944	0.976	55.126	0.029	0.029	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.879	-0.925	58.295	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.070	-0.036	56.706	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.003	0.004	56.016	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.895	-0.947	58.574	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.062	-0.033	61.720	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	PRO	0	0.101	0.044	61.753	0.000	0.000	0.000	0.000	0.000	0.000
46	A	58	MET	0	0.000	-0.005	61.473	0.000	0.000	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.858	0.941	59.720	0.022	0.022	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.078	0.074	57.375	0.000	0.000	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.024	0.013	55.468	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	62	ASN	0	-0.033	-0.027	54.363	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.017	0.024	53.504	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.015	0.012	50.662	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	LYS	1	0.886	0.943	48.411	0.026	0.026	0.000	0.000	0.000	0.000
54	A	66	LEU	0	0.014	0.019	49.354	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	67	VAL	0	0.013	0.001	46.939	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	68	ASP	-1	-0.835	-0.928	44.524	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	69	GLU	-1	-0.835	-0.915	44.473	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	70	ILE	0	0.000	0.002	44.590	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.028	-0.029	41.779	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.808	0.909	39.957	0.031	0.031	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.035	-0.019	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	74	GLY	0	-0.008	-0.003	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	75	ILE	0	-0.015	-0.011	39.646	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.041	0.007	41.317	0.001	0.001	0.000	0.000	0.000	0.000
65	A	77	TYR	0	0.013	0.017	39.390	0.001	0.001	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.117	-0.048	42.314	0.000	0.000	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.089	-0.052	45.368	0.002	0.002	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.827	-0.910	42.381	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	81	GLN	0	0.006	0.012	46.216	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.834	-0.932	49.528	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	83	ILE	0	-0.015	-0.017	45.772	0.002	0.002	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.861	-0.927	46.182	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.014	-0.006	48.892	0.002	0.002	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.005	-0.003	51.675	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.019	-0.021	47.093	0.002	0.002	0.000	0.000	0.000	0.000
76	A	88	GLN	0	0.004	0.021	51.228	0.001	0.001	0.000	0.000	0.000	0.000
77	A	89	HIS	0	0.055	0.035	52.808	0.001	0.001	0.000	0.000	0.000	0.000
78	A	90	ILE	0	-0.070	-0.017	53.259	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.002	-0.019	52.128	0.002	0.002	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.955	-0.987	54.240	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.101	-0.053	57.389	0.001	0.001	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.080	-0.090	57.034	0.001	0.001	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.035	0.033	56.121	0.001	0.001	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.858	-0.945	53.218	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.058	-0.024	55.459	0.002	0.002	0.000	0.000	0.000	0.000
86	A	98	TRP	0	-0.017	0.010	55.106	0.000	0.000	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.012	-0.020	57.166	0.001	0.001	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.006	0.020	57.482	0.000	0.000	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.005	-0.010	56.774	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.823	0.875	51.110	0.020	0.020	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.049	0.040	52.387	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.061	0.015	48.191	0.000	0.000	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.015	0.009	46.764	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	106	TRP	0	0.019	-0.001	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	107	PHE	0	0.037	0.015	44.927	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.921	0.945	41.524	0.027	0.027	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.039	-0.025	44.164	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	110	MET	0	-0.008	0.014	45.844	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.755	0.860	43.241	0.011	0.011	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.945	0.979	38.617	0.042	0.042	0.000	0.000	0.000	0.000
101	A	113	GLN	0	-0.060	-0.019	41.711	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	114	GLY	0	-0.021	-0.009	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	TYR	0	-0.015	-0.022	44.107	0.001	0.001	0.000	0.000	0.000	0.000
104	A	116	PHE	0	-0.022	0.000	45.085	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	VAL	0	0.010	0.007	47.320	0.001	0.001	0.000	0.000	0.000	0.000
106	A	118	THR	0	0.063	0.032	48.611	0.001	0.001	0.000	0.000	0.000	0.000
107	A	119	CYS	0	-0.041	-0.036	48.046	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.859	-0.927	50.709	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.038	-0.010	51.863	0.000	0.000	0.000	0.000	0.000	0.000
110	A	122	PHE	0	-0.048	-0.041	48.255	0.000	0.000	0.000	0.000	0.000	0.000
111	A	123	ASN	0	0.045	0.030	53.345	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	ASN	0	-0.009	0.006	56.133	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	HIS	0	-0.027	-0.014	52.558	0.000	0.000	0.000	0.000	0.000	0.000
114	A	126	LYS	1	0.825	0.924	51.763	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.917	-0.962	56.818	0.000	0.000	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.936	-0.968	60.072	0.002	0.002	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.035	-0.026	60.628	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.023	0.022	57.554	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	VAL	0	-0.027	-0.013	55.285	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.002	0.005	49.866	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.944	0.962	54.745	0.004	0.004	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.060	0.002	55.959	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	SER	0	-0.026	-0.019	56.919	0.000	0.000	0.000	0.000	0.000	0.000
124	A	136	LEU	0	0.002	0.016	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	137	LYS	1	0.929	0.964	52.053	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.109	-0.038	52.905	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.057	0.022	53.483	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	VAL	0	0.060	0.034	47.833	0.000	0.000	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.849	-0.922	48.681	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	142	GLY	0	0.022	0.013	48.911	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.020	-0.010	47.819	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.020	-0.001	42.689	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	GLU	-1	-0.864	-0.911	44.601	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.036	-0.017	46.008	0.000	0.000	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.000	-0.014	37.312	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.824	-0.901	39.747	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.051	-0.019	41.520	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.038	-0.034	41.626	0.000	0.000	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.010	0.010	37.544	0.002	0.002	0.000	0.000	0.000	0.000
140	A	152	MET	0	-0.062	-0.012	38.336	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.828	0.911	37.817	0.001	0.001	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.016	0.011	40.032	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.031	-0.025	39.250	0.002	0.002	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.023	0.012	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.703	-0.834	44.571	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	158	ILE	0	0.048	0.014	45.886	0.000	0.000	0.000	0.000	0.000	0.000
147	A	159	ILE	0	0.006	0.016	47.678	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	LEU	0	0.021	-0.006	44.465	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.830	-0.899	41.441	0.005	0.005	0.000	0.000	0.000	0.000
150	A	162	ASP	-1	-0.896	-0.954	44.285	0.007	0.007	0.000	0.000	0.000	0.000
151	A	163	ALA	0	-0.034	-0.029	46.560	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	LEU	0	-0.015	0.016	38.809	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	VAL	0	0.053	0.027	42.930	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.007	-0.008	44.257	0.000	0.000	0.000	0.000	0.000	0.000
155	A	167	THR	0	-0.011	-0.031	44.413	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	GLN	0	0.077	0.046	37.902	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	SER	0	-0.062	-0.012	42.789	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	HIS	0	0.009	-0.021	45.038	0.000	0.000	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.007	-0.006	43.419	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.005	-0.007	41.530	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.044	-0.009	43.169	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	ILE	0	0.006	0.008	46.437	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	ALA	0	0.029	0.019	42.633	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.945	0.982	43.982	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.930	-0.971	45.175	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.030	-0.034	46.731	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.002	0.024	43.255	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	180	SER	0	-0.040	-0.044	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	181	ILE	0	-0.053	-0.004	49.396	0.000	0.000	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.005	-0.027	48.334	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	183	PRO	0	0.077	0.044	44.711	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.049	0.022	43.326	0.000	0.000	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.000	0.008	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	0.004	-0.006	43.077	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.041	-0.017	38.219	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.824	-0.918	39.215	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	189	ILE	0	-0.025	-0.015	40.420	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.002	-0.018	36.796	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	ARG	1	0.732	0.858	35.413	0.040	0.040	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.018	0.017	35.521	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.050	-0.020	37.033	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.880	0.964	30.838	0.017	0.017	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.928	0.967	27.345	0.045	0.045	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.048	0.039	33.424	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.031	-0.033	34.964	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	198	TRP	0	-0.089	-0.063	35.900	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	199	LYS	1	0.947	0.985	29.542	0.021	0.021	0.000	0.000	0.000	0.000
188	A	200	ARG	1	0.813	0.934	30.999	0.036	0.036	0.000	0.000	0.000	0.000
189	A	201	LEU	0	0.043	0.022	27.163	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	PRO	0	0.053	0.015	31.490	0.000	0.000	0.000	0.000	0.000	0.000
191	A	203	ARG	1	0.921	0.977	31.476	0.090	0.090	0.000	0.000	0.000	0.000
192	A	204	ILE	0	0.026	0.005	27.498	0.000	0.000	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.722	-0.843	31.945	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.026	0.032	35.325	0.002	0.002	0.000	0.000	0.000	0.000
195	A	207	VAL	0	-0.015	-0.012	32.181	0.003	0.003	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.020	0.001	31.660	0.007	0.007	0.000	0.000	0.000	0.000
197	A	209	TYR	0	-0.006	-0.010	36.409	0.004	0.004	0.000	0.000	0.000	0.000
198	A	210	ILE	0	0.002	0.004	38.836	0.003	0.003	0.000	0.000	0.000	0.000
199	A	211	PRO	0	-0.017	0.002	38.455	0.003	0.003	0.000	0.000	0.000	0.000
200	A	212	PHE	0	0.035	0.012	41.259	0.003	0.003	0.000	0.000	0.000	0.000
201	A	213	TYR	0	0.004	0.004	43.008	0.002	0.002	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.866	-0.923	44.630	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	215	GLN	0	-0.089	-0.041	44.986	0.002	0.002	0.000	0.000	0.000	0.000
204	A	216	GLN	0	-0.034	-0.010	47.212	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	ASP	-1	-0.922	-0.971	49.536	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	218	SER	0	-0.052	-0.003	53.291	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	HIS	0	-0.066	-0.022	49.553	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	220	ASN	0	0.047	0.006	51.165	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	221	LYS	1	1.011	0.975	50.815	0.028	0.028	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.017	-0.008	51.172	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.000	-0.005	48.077	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	224	ILE	0	0.031	0.029	44.343	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	225	LYS	1	0.933	0.976	45.968	0.041	0.041	0.000	0.000	0.000	0.000
214	A	226	LEU	0	0.011	-0.003	46.250	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.033	0.009	42.745	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.842	0.913	41.684	0.047	0.047	0.000	0.000	0.000	0.000
217	A	229	LEU	0	-0.027	-0.016	41.566	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.834	-0.939	41.841	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	231	PHE	0	-0.054	-0.001	33.724	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	232	ASN	0	0.071	0.028	37.182	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	233	LEU	0	0.002	0.009	37.692	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.010	-0.008	35.218	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	235	GLN	0	-0.047	-0.045	32.157	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	236	SER	0	0.010	0.000	33.051	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.009	0.031	34.126	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.048	-0.034	29.946	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.863	0.935	28.830	0.136	0.136	0.000	0.000	0.000	0.000
228	A	240	GLU	-1	-0.909	-0.954	29.832	-0.128	-0.128	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.732	-0.794	29.011	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	242	LEU	0	0.028	0.020	22.898	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	243	SER	0	-0.035	-0.002	25.403	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	244	GLN	0	-0.052	-0.038	26.978	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	245	LEU	0	-0.015	-0.009	23.132	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	246	SER	0	-0.015	-0.030	22.173	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.875	0.940	22.530	0.162	0.162	0.000	0.000	0.000	0.000
236	A	248	TRP	0	0.000	0.005	19.868	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	249	TRP	0	-0.001	-0.016	13.767	0.019	0.019	0.000	0.000	0.000	0.000
238	A	250	LYS	1	0.952	0.967	19.046	0.308	0.308	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.062	-0.027	20.675	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	252	PHE	0	0.017	0.017	14.454	0.000	0.000	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.859	-0.896	17.517	-0.590	-0.590	0.000	0.000	0.000	0.000
242	A	254	VAL	0	0.072	0.033	11.653	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.904	0.954	11.288	0.666	0.666	0.000	0.000	0.000	0.000
244	A	256	ASN	0	-0.077	-0.057	11.375	-0.186	-0.186	0.000	0.000	0.000	0.000
245	A	257	ASN	0	-0.078	-0.054	13.171	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	ALA	0	-0.001	-0.001	10.880	0.081	0.081	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.006	0.017	7.470	-0.107	-0.107	0.000	0.000	0.000	0.000
248	A	260	TYR	0	0.016	0.015	4.819	-0.768	-0.768	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.026	-0.011	4.988	-0.157	-0.130	-0.001	-0.003	-0.022	0.000
250	A	262	ARG	1	0.916	0.959	7.545	0.500	0.500	0.000	0.000	0.000	0.000
251	A	263	ASP	-1	-0.867	-0.924	9.397	-0.509	-0.509	0.000	0.000	0.000	0.000
252	A	264	ARG	1	0.806	0.890	10.103	0.707	0.707	0.000	0.000	0.000	0.000
253	A	265	ILE	0	0.063	0.038	14.801	0.058	0.058	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.030	-0.012	18.190	0.041	0.041	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.808	-0.923	15.658	-0.325	-0.325	0.000	0.000	0.000	0.000
256	A	268	CYS	0	-0.025	0.010	16.675	0.026	0.026	0.000	0.000	0.000	0.000
257	A	269	TYR	0	-0.003	-0.034	19.301	0.033	0.033	0.000	0.000	0.000	0.000
258	A	270	PHE	0	-0.020	-0.007	21.581	0.027	0.027	0.000	0.000	0.000	0.000
259	A	271	TRP	0	0.058	0.024	17.197	0.019	0.019	0.000	0.000	0.000	0.000
260	A	272	ALA	0	0.018	0.002	22.773	0.019	0.019	0.000	0.000	0.000	0.000
261	A	273	LEU	0	-0.084	-0.034	25.104	0.017	0.017	0.000	0.000	0.000	0.000
262	A	274	ALA	0	-0.028	-0.008	26.130	0.013	0.013	0.000	0.000	0.000	0.000
263	A	275	SER	0	-0.052	-0.022	27.693	0.012	0.012	0.000	0.000	0.000	0.000
264	A	276	ARG	1	0.864	0.915	29.336	0.082	0.082	0.000	0.000	0.000	0.000
265	A	277	PHE	0	0.062	0.049	31.598	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	278	GLU	-1	-0.771	-0.878	32.860	-0.078	-0.078	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.023	0.015	35.516	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	280	GLN	0	0.035	0.009	37.034	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	281	TYR	0	0.014	-0.001	33.612	0.001	0.001	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.021	-0.025	32.635	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.984	0.977	31.373	0.111	0.111	0.000	0.000	0.000	0.000
272	A	284	ALA	0	0.016	0.014	30.620	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	285	ARG	1	0.766	0.843	28.277	0.108	0.108	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.002	-0.001	26.560	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	287	PHE	0	0.012	-0.001	25.680	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	288	LEU	0	0.042	0.020	24.303	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	289	ALA	0	0.010	0.002	22.354	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	290	LYS	1	0.915	0.967	20.803	0.180	0.180	0.000	0.000	0.000	0.000
279	A	291	VAL	0	0.028	0.020	20.336	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	292	ILE	0	0.025	0.005	17.924	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	293	ALA	0	-0.005	-0.008	16.407	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	294	LEU	0	-0.044	-0.025	15.516	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	295	VAL	0	-0.003	0.009	15.978	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	296	THR	0	-0.018	-0.015	11.540	0.004	0.004	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.043	-0.018	11.420	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	298	ILE	0	-0.005	-0.016	11.385	-0.057	-0.057	0.000	0.000	0.000	0.000
287	A	299	ASP	-1	-0.817	-0.923	11.783	-0.180	-0.180	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.926	-0.965	7.340	-0.877	-0.877	0.000	0.000	0.000	0.000
289	A	301	ILE	0	-0.125	-0.060	7.693	-0.147	-0.147	0.000	0.000	0.000	0.000
290	A	302	TYR	0	-0.018	-0.045	10.280	0.090	0.090	0.000	0.000	0.000	0.000
291	A	303	ASP	-1	-0.946	-0.942	8.293	0.213	0.213	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.048	-0.026	5.441	0.172	0.172	0.000	0.000	0.000	0.000
293	A	305	TYR	0	-0.078	-0.054	4.984	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	306	GLY	0	0.020	0.028	7.743	0.110	0.110	0.000	0.000	0.000	0.000
295	A	307	THR	0	0.011	0.000	11.426	0.099	0.099	0.000	0.000	0.000	0.000
296	A	308	TYR	0	-0.008	-0.089	13.696	-0.066	-0.066	0.000	0.000	0.000	0.000
297	A	309	GLU	-1	-0.916	-0.973	17.096	0.074	0.074	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.869	-0.927	12.877	-0.131	-0.131	0.000	0.000	0.000	0.000
299	A	311	LEU	0	0.033	0.026	13.297	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.941	0.981	17.058	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	313	ILE	0	-0.041	-0.021	19.859	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	314	PHE	0	0.017	-0.006	17.623	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	315	THR	0	0.062	0.019	19.698	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	316	GLU	-1	-0.917	-0.946	21.496	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	317	ALA	0	0.043	0.012	22.165	0.000	0.000	0.000	0.000	0.000	0.000
306	A	318	ILE	0	-0.016	0.023	20.522	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	319	GLU	-1	-0.770	-0.867	23.728	-0.059	-0.059	0.000	0.000	0.000	0.000
308	A	320	ARG	1	0.825	0.900	26.889	0.073	0.073	0.000	0.000	0.000	0.000
309	A	321	TRP	0	-0.025	-0.014	25.350	0.001	0.001	0.000	0.000	0.000	0.000
310	A	322	SER	0	0.058	0.009	27.336	0.005	0.005	0.000	0.000	0.000	0.000
311	A	323	ILE	0	0.057	0.028	25.258	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.052	-0.032	27.535	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	325	CYS	0	-0.049	-0.009	26.275	0.005	0.005	0.000	0.000	0.000	0.000
314	A	326	LEU	0	0.046	0.014	22.243	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.919	-0.971	23.307	-0.144	-0.144	0.000	0.000	0.000	0.000
316	A	328	MET	0	-0.141	-0.047	23.965	0.011	0.011	0.000	0.000	0.000	0.000
317	A	329	ILE	0	-0.022	-0.005	18.818	0.010	0.010	0.000	0.000	0.000	0.000
318	A	330	PRO	0	0.039	0.016	16.196	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.872	-0.947	16.358	-0.264	-0.264	0.000	0.000	0.000	0.000
320	A	332	TYR	0	-0.059	-0.044	11.140	-0.062	-0.062	0.000	0.000	0.000	0.000
321	A	333	MET	0	0.017	0.018	13.807	-0.054	-0.054	0.000	0.000	0.000	0.000
322	A	334	LYS	1	0.905	0.968	15.614	0.222	0.222	0.000	0.000	0.000	0.000
323	A	335	PRO	0	0.000	0.004	15.684	0.031	0.031	0.000	0.000	0.000	0.000
324	A	336	ILE	0	0.033	0.021	13.331	0.022	0.022	0.000	0.000	0.000	0.000
325	A	337	TYR	0	0.002	-0.026	17.192	0.036	0.036	0.000	0.000	0.000	0.000
326	A	338	LYS	1	0.829	0.894	20.219	0.235	0.235	0.000	0.000	0.000	0.000
327	A	339	LEU	0	0.004	0.013	18.144	0.024	0.024	0.000	0.000	0.000	0.000
328	A	340	PHE	0	0.039	0.021	19.900	0.023	0.023	0.000	0.000	0.000	0.000
329	A	341	MET	0	-0.024	-0.007	21.684	0.027	0.027	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.812	-0.869	24.723	-0.192	-0.192	0.000	0.000	0.000	0.000
331	A	343	THR	0	-0.059	-0.045	23.102	0.009	0.009	0.000	0.000	0.000	0.000
332	A	344	TYR	0	0.001	-0.023	22.891	0.014	0.014	0.000	0.000	0.000	0.000
333	A	345	THR	0	-0.005	-0.004	27.287	0.016	0.016	0.000	0.000	0.000	0.000
334	A	346	GLU	-1	-0.929	-0.948	29.185	-0.152	-0.152	0.000	0.000	0.000	0.000
335	A	347	MET	0	-0.059	-0.034	29.705	0.013	0.013	0.000	0.000	0.000	0.000
336	A	348	GLU	-1	-0.953	-0.980	31.393	-0.093	-0.093	0.000	0.000	0.000	0.000
337	A	349	GLU	-1	-0.954	-0.980	33.251	-0.108	-0.108	0.000	0.000	0.000	0.000
338	A	350	ILE	0	-0.047	-0.024	32.874	0.007	0.007	0.000	0.000	0.000	0.000
339	A	351	LEU	0	-0.001	-0.010	33.624	0.008	0.008	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.012	0.007	37.053	0.007	0.007	0.000	0.000	0.000	0.000
341	A	353	LYS	1	0.911	0.967	39.207	0.084	0.084	0.000	0.000	0.000	0.000
342	A	354	GLU	-1	-1.000	-1.006	38.834	-0.080	-0.080	0.000	0.000	0.000	0.000
343	A	355	GLY	0	-0.015	0.004	41.857	0.004	0.004	0.000	0.000	0.000	0.000
344	A	356	LYS	1	0.903	0.938	38.709	0.072	0.072	0.000	0.000	0.000	0.000
345	A	357	THR	0	0.107	0.040	37.411	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	358	ASN	0	-0.032	-0.017	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	359	ILE	0	0.039	0.033	35.341	0.001	0.001	0.000	0.000	0.000	0.000
348	A	360	PHE	0	0.037	0.022	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	361	ASN	0	-0.021	-0.030	32.408	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	362	CYS	0	-0.050	-0.015	33.071	0.003	0.003	0.000	0.000	0.000	0.000
351	A	363	GLY	0	0.039	0.013	30.686	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	LYS	1	0.927	0.972	28.469	0.087	0.087	0.000	0.000	0.000	0.000
353	A	365	GLU	-1	-0.841	-0.912	27.806	-0.063	-0.063	0.000	0.000	0.000	0.000
354	A	366	PHE	0	0.021	0.000	27.250	0.003	0.003	0.000	0.000	0.000	0.000
355	A	367	VAL	0	-0.060	-0.016	22.869	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	368	LYS	1	0.870	0.946	23.285	0.075	0.075	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.837	-0.926	24.292	-0.038	-0.038	0.000	0.000	0.000	0.000
358	A	370	PHE	0	-0.045	-0.007	17.044	0.011	0.011	0.000	0.000	0.000	0.000
359	A	371	VAL	0	0.014	0.003	18.755	0.003	0.003	0.000	0.000	0.000	0.000
360	A	372	ARG	1	0.720	0.823	20.232	0.062	0.062	0.000	0.000	0.000	0.000
361	A	373	ASN	0	-0.035	-0.043	22.172	0.025	0.025	0.000	0.000	0.000	0.000
362	A	374	LEU	0	0.042	0.038	15.515	0.016	0.016	0.000	0.000	0.000	0.000
363	A	375	MET	0	-0.069	-0.014	17.839	0.017	0.017	0.000	0.000	0.000	0.000
364	A	376	VAL	0	-0.058	-0.020	19.767	0.021	0.021	0.000	0.000	0.000	0.000
365	A	377	GLU	-1	-0.870	-0.945	17.158	0.046	0.046	0.000	0.000	0.000	0.000
366	A	378	ALA	0	0.014	0.008	16.543	0.033	0.033	0.000	0.000	0.000	0.000
367	A	379	GLN	0	-0.008	0.048	17.795	0.024	0.024	0.000	0.000	0.000	0.000
368	A	380	TRP	0	0.006	0.005	20.307	0.012	0.012	0.000	0.000	0.000	0.000
369	A	381	ALA	0	0.015	0.028	16.440	0.018	0.018	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.079	-0.030	18.475	0.042	0.042	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-0.952	-0.968	20.174	0.086	0.086	0.000	0.000	0.000	0.000
372	A	384	GLY	0	-0.014	-0.003	22.449	0.005	0.005	0.000	0.000	0.000	0.000
373	A	385	HIS	0	-0.051	-0.040	23.531	0.001	0.001	0.000	0.000	0.000	0.000
374	A	386	ILE	0	-0.008	-0.020	22.942	0.011	0.011	0.000	0.000	0.000	0.000
375	A	387	PRO	0	0.004	0.010	21.186	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	388	THR	0	0.020	0.025	23.938	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	389	THR	0	-0.036	-0.040	25.265	0.010	0.010	0.000	0.000	0.000	0.000
378	A	390	GLU	-1	-0.923	-0.962	26.986	0.059	0.059	0.000	0.000	0.000	0.000
379	A	391	GLU	-1	-0.868	-0.949	25.675	0.056	0.056	0.000	0.000	0.000	0.000
380	A	392	LEU	0	-0.013	0.011	19.918	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	393	ASP	-1	-0.800	-0.884	23.114	0.039	0.039	0.000	0.000	0.000	0.000
382	A	394	SER	0	-0.095	-0.042	25.686	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	395	VAL	0	0.063	0.023	21.672	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	396	ALA	0	0.042	0.027	21.325	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	397	VAL	0	-0.087	-0.045	22.272	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	398	ILE	0	-0.082	-0.034	22.704	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	399	THR	0	0.039	0.022	18.197	-0.022	-0.022	0.000	0.000	0.000	0.000
388	A	400	GLY	0	0.048	0.046	18.321	-0.017	-0.017	0.000	0.000	0.000	0.000
389	A	401	GLY	0	-0.006	-0.013	19.996	-0.016	-0.016	0.000	0.000	0.000	0.000
390	A	402	ALA	0	-0.086	-0.036	21.592	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	403	ASN	0	0.089	0.036	25.041	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	404	LEU	0	0.068	0.050	21.019	0.000	0.000	0.000	0.000	0.000	0.000
393	A	405	LEU	0	0.012	0.007	21.398	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	406	THR	0	-0.014	-0.007	25.128	0.000	0.000	0.000	0.000	0.000	0.000
395	A	407	THR	0	-0.017	-0.019	28.121	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	408	THR	0	-0.013	-0.013	25.265	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	409	CYS	0	-0.055	-0.033	27.883	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	410	TYR	0	-0.046	-0.044	30.304	0.003	0.003	0.000	0.000	0.000	0.000
399	A	411	LEU	0	-0.035	-0.013	29.000	0.002	0.002	0.000	0.000	0.000	0.000
400	A	412	GLY	0	-0.012	0.003	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	413	MET	0	-0.065	-0.027	32.247	0.004	0.004	0.000	0.000	0.000	0.000
402	A	414	SER	0	0.093	0.030	35.498	0.006	0.006	0.000	0.000	0.000	0.000
403	A	415	ASP	-1	-0.997	-0.998	37.328	-0.068	-0.068	0.000	0.000	0.000	0.000
404	A	416	ILE	0	-0.015	-0.012	38.340	0.005	0.005	0.000	0.000	0.000	0.000
405	A	417	VAL	0	-0.068	-0.002	35.817	0.004	0.004	0.000	0.000	0.000	0.000
406	A	418	THR	0	0.037	0.028	39.122	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	LYS	1	0.966	0.966	39.759	0.035	0.035	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.837	-0.927	40.269	-0.037	-0.037	0.000	0.000	0.000	0.000
409	A	421	ALA	0	-0.005	0.007	37.395	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	PHE	0	0.010	-0.004	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	GLU	-1	-0.900	-0.944	36.144	-0.031	-0.031	0.000	0.000	0.000	0.000
412	A	424	TRP	0	0.003	0.017	33.449	0.002	0.002	0.000	0.000	0.000	0.000
413	A	425	ALA	0	-0.032	-0.023	32.383	0.002	0.002	0.000	0.000	0.000	0.000
414	A	426	VAL	0	-0.015	-0.014	32.790	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	SER	0	-0.095	-0.064	34.400	0.004	0.004	0.000	0.000	0.000	0.000
416	A	428	GLU	-1	-0.951	-0.956	31.547	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	429	PRO	0	-0.025	0.006	32.804	0.005	0.005	0.000	0.000	0.000	0.000
418	A	430	PRO	0	0.026	-0.016	33.317	0.000	0.000	0.000	0.000	0.000	0.000
419	A	431	LEU	0	-0.010	0.008	32.661	0.001	0.001	0.000	0.000	0.000	0.000
420	A	432	LEU	0	0.014	0.005	29.234	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	433	ARG	1	1.032	1.023	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	434	TYR	0	-0.033	-0.020	28.740	0.004	0.004	0.000	0.000	0.000	0.000
423	A	435	LYS	1	0.946	0.986	24.198	0.074	0.074	0.000	0.000	0.000	0.000
424	A	436	GLY	0	0.017	0.008	24.446	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	437	ILE	0	0.018	0.016	24.081	0.005	0.005	0.000	0.000	0.000	0.000
426	A	438	LEU	0	-0.020	-0.018	25.248	0.008	0.008	0.000	0.000	0.000	0.000
427	A	439	GLY	0	0.001	-0.004	22.671	0.002	0.002	0.000	0.000	0.000	0.000
428	A	440	ARG	1	0.890	0.927	20.463	-0.058	-0.058	0.000	0.000	0.000	0.000
429	A	441	ARG	1	0.888	0.948	21.176	-0.039	-0.039	0.000	0.000	0.000	0.000
430	A	442	LEU	0	-0.019	-0.024	22.660	0.008	0.008	0.000	0.000	0.000	0.000
431	A	443	ASN	0	0.048	0.023	15.050	0.008	0.008	0.000	0.000	0.000	0.000
432	A	444	ASP	-1	-0.865	-0.916	17.951	0.116	0.116	0.000	0.000	0.000	0.000
433	A	445	LEU	0	-0.124	-0.060	19.942	0.019	0.019	0.000	0.000	0.000	0.000
434	A	446	ALA	0	-0.084	-0.048	18.134	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	447	GLY	0	-0.087	-0.035	15.127	0.023	0.023	0.000	0.000	0.000	0.000
436	A	448	HIS	0	0.050	0.044	10.848	-0.049	-0.049	0.000	0.000	0.000	0.000
437	A	458	SER	0	0.044	0.011	18.121	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	459	SER	0	-0.008	-0.059	16.937	-0.016	-0.016	0.000	0.000	0.000	0.000
439	A	460	SER	0	0.013	0.076	18.909	0.004	0.004	0.000	0.000	0.000	0.000
440	A	461	VAL	0	0.054	0.002	21.822	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	462	GLU	-1	-0.889	-0.968	20.191	0.224	0.224	0.000	0.000	0.000	0.000
442	A	463	SER	0	0.010	0.012	22.548	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	464	TYR	0	0.083	0.030	24.364	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	465	MET	0	-0.103	-0.045	27.033	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	466	LYS	1	0.812	0.917	25.237	-0.164	-0.164	0.000	0.000	0.000	0.000
446	A	467	GLU	-1	-0.930	-0.960	28.390	0.092	0.092	0.000	0.000	0.000	0.000
447	A	468	TYR	0	-0.029	-0.013	30.256	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	469	ASN	0	-0.064	-0.021	31.931	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	470	VAL	0	-0.031	-0.001	31.433	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	471	SER	0	0.025	-0.007	31.312	0.007	0.007	0.000	0.000	0.000	0.000
451	A	472	GLU	-1	-0.862	-0.956	26.595	0.100	0.100	0.000	0.000	0.000	0.000
452	A	473	GLU	-1	-0.932	-0.961	29.560	0.051	0.051	0.000	0.000	0.000	0.000
453	A	474	TYR	0	-0.009	-0.001	32.078	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	475	ALA	0	0.047	0.018	28.679	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	476	LYS	1	0.965	0.988	24.037	-0.080	-0.080	0.000	0.000	0.000	0.000
456	A	477	ASN	0	-0.032	-0.023	29.309	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	478	LEU	0	-0.057	-0.008	31.863	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	479	LEU	0	0.007	0.002	25.435	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	480	TYR	0	0.042	0.006	25.201	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	481	LYS	1	0.913	0.964	30.333	-0.032	-0.032	0.000	0.000	0.000	0.000
461	A	482	GLN	0	0.010	0.009	28.947	0.000	0.000	0.000	0.000	0.000	0.000
462	A	483	VAL	0	0.028	0.009	27.091	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	484	GLU	-1	-0.947	-0.981	30.140	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	485	ASP	-1	-0.936	-0.978	33.479	0.016	0.016	0.000	0.000	0.000	0.000
465	A	486	LEU	0	0.032	0.023	28.696	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	487	TRP	0	0.021	0.012	27.897	-0.008	-0.008	0.000	0.000	0.000	0.000
467	A	488	LYS	1	0.866	0.945	33.375	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	489	ASP	-1	-0.869	-0.943	34.598	0.004	0.004	0.000	0.000	0.000	0.000
469	A	490	ILE	0	-0.015	-0.021	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	491	ASN	0	-0.021	-0.002	34.887	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	492	ARG	1	0.859	0.936	37.803	0.001	0.001	0.000	0.000	0.000	0.000
472	A	493	GLU	-1	-0.822	-0.928	36.041	-0.013	-0.013	0.000	0.000	0.000	0.000
473	A	494	TYR	0	-0.058	-0.016	36.801	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	495	LEU	0	-0.042	-0.021	38.527	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	496	ILE	0	-0.023	-0.010	40.896	0.000	0.000	0.000	0.000	0.000	0.000
476	A	497	THR	0	-0.049	-0.043	38.185	0.000	0.000	0.000	0.000	0.000	0.000
477	A	498	LYS	1	0.859	0.930	41.131	0.023	0.023	0.000	0.000	0.000	0.000
478	A	499	THR	0	0.000	0.003	40.716	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	500	ILE	0	0.007	0.025	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	501	PRO	0	0.036	0.021	38.972	0.002	0.002	0.000	0.000	0.000	0.000
481	A	502	ARG	1	1.007	0.986	39.168	0.037	0.037	0.000	0.000	0.000	0.000
482	A	503	PRO	0	-0.023	-0.003	38.547	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	504	LEU	0	0.079	0.026	34.067	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	505	LEU	0	-0.013	0.017	34.349	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	506	VAL	0	-0.046	-0.030	35.009	0.000	0.000	0.000	0.000	0.000	0.000
486	A	507	ALA	0	0.022	0.013	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	508	VAL	0	0.009	0.004	30.543	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	509	ILE	0	-0.031	-0.015	30.446	0.000	0.000	0.000	0.000	0.000	0.000
489	A	510	ASN	0	-0.042	-0.027	30.528	0.007	0.007	0.000	0.000	0.000	0.000
490	A	511	LEU	0	-0.001	-0.004	25.209	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	512	VAL	0	-0.032	-0.013	26.170	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	513	HIS	0	0.039	0.012	27.277	0.004	0.004	0.000	0.000	0.000	0.000
493	A	514	PHE	0	-0.018	-0.016	20.994	0.002	0.002	0.000	0.000	0.000	0.000
494	A	515	LEU	0	-0.002	0.012	22.379	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	516	ASP	-1	-0.881	-0.952	22.773	-0.021	-0.021	0.000	0.000	0.000	0.000
496	A	517	VAL	0	-0.119	-0.055	22.465	0.004	0.004	0.000	0.000	0.000	0.000
497	A	518	LEU	0	-0.067	-0.040	17.334	-0.007	-0.007	0.000	0.000	0.000	0.000
498	A	519	TYR	0	0.003	-0.003	16.397	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	520	ALA	0	-0.013	0.030	20.012	0.015	0.015	0.000	0.000	0.000	0.000
500	A	521	ALA	0	0.008	-0.014	20.294	0.012	0.012	0.000	0.000	0.000	0.000
501	A	522	LYS	1	0.866	0.915	15.093	0.011	0.011	0.000	0.000	0.000	0.000
502	A	523	ASP	-1	-0.768	-0.867	12.268	-0.124	-0.124	0.000	0.000	0.000	0.000
503	A	524	ALA	0	-0.104	-0.055	13.113	-0.029	-0.029	0.000	0.000	0.000	0.000
504	A	525	PHE	0	0.077	0.026	12.011	-0.027	-0.027	0.000	0.000	0.000	0.000
505	A	526	THR	0	-0.031	0.018	7.684	-0.111	-0.111	0.000	0.000	0.000	0.000
506	A	527	ALA	0	0.016	0.010	9.722	-0.026	-0.026	0.000	0.000	0.000	0.000
507	A	528	MET	0	0.026	0.005	12.160	-0.024	-0.024	0.000	0.000	0.000	0.000
508	A	529	GLY	0	-0.016	0.008	15.741	0.018	0.018	0.000	0.000	0.000	0.000
509	A	530	GLU	-1	-0.868	-0.954	18.816	-0.108	-0.108	0.000	0.000	0.000	0.000
510	A	531	GLU	-1	-0.927	-0.966	21.887	-0.046	-0.046	0.000	0.000	0.000	0.000
511	A	532	TYR	0	0.077	0.028	19.261	-0.009	-0.009	0.000	0.000	0.000	0.000
512	A	533	LYS	1	0.944	0.972	20.064	0.129	0.129	0.000	0.000	0.000	0.000
513	A	534	ASN	0	-0.068	-0.057	21.790	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	535	LEU	0	0.013	0.032	24.442	0.003	0.003	0.000	0.000	0.000	0.000
515	A	536	VAL	0	0.066	0.047	21.401	0.002	0.002	0.000	0.000	0.000	0.000
516	A	537	LYS	1	0.925	0.962	24.093	0.136	0.136	0.000	0.000	0.000	0.000
517	A	538	SER	0	-0.077	-0.036	26.975	0.006	0.006	0.000	0.000	0.000	0.000
518	A	539	LEU	0	0.023	0.006	27.990	0.005	0.005	0.000	0.000	0.000	0.000
519	A	540	LEU	0	-0.005	0.008	25.057	0.001	0.001	0.000	0.000	0.000	0.000
520	A	541	VAL	0	-0.061	-0.026	26.739	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	542	TYR	0	-0.017	-0.013	29.766	0.002	0.002	0.000	0.000	0.000	0.000
522	A	543	PRO	0	0.057	0.066	32.916	0.001	0.001	0.000	0.000	0.000	0.000
523	A	544	MET	0	-0.034	-0.029	36.109	0.004	0.004	0.000	0.000	0.000	0.000
524	A	545	SER	0	0.005	-0.001	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	546	ILE	0	-0.005	0.000	41.660	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)