FMO DATABASE

FMODB ID: N1VGQ

Calculation Name: 2J42-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J42

Chain ID: A

ChEMBL ID:

UniProt ID: O86171

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9768195.198578
FMO2-HF: Nuclear repulsion	9565064.873135
FMO2-HF: Total energy	-203130.325444
FMO2-MP2: Total energy	-203724.63029

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:17:ACE )

Summations of interaction energy for fragment #1(A:17:ACE )

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.
1.723	2.626	-0.006	-0.366	-0.531	-0.001

Interaction energy analysis for fragmet #1(A:17:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.001

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	19	THR	0	0.002	0.018	3.830	0.846	1.686	-0.006	-0.360	-0.474	-0.001
4	A	20	ILE	0	-0.011	-0.003	6.432	0.310	0.310	0.000	0.000	0.000	0.000
5	A	21	ASN	0	-0.046	-0.021	4.556	-0.018	0.045	0.000	-0.006	-0.057	0.000
6	A	22	GLY	0	0.099	0.053	7.942	0.157	0.157	0.000	0.000	0.000	0.000
7	A	23	LEU	0	-0.015	0.008	11.018	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	24	MET	0	-0.018	0.059	14.765	0.006	0.006	0.000	0.000	0.000	0.000
9	A	25	GLY	0	0.035	-0.025	17.128	0.022	0.022	0.000	0.000	0.000	0.000
10	A	26	TYR	0	-0.019	0.045	20.203	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	27	TYR	0	0.091	0.062	20.502	0.012	0.012	0.000	0.000	0.000	0.000
12	A	28	PHE	0	-0.060	-0.011	26.447	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.801	-0.911	30.199	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	30	ASN	0	-0.053	-0.018	33.119	0.003	0.003	0.000	0.000	0.000	0.000
15	A	31	ASP	-1	-0.872	-0.951	33.819	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	32	PHE	0	-0.060	-0.052	34.332	0.002	0.002	0.000	0.000	0.000	0.000
17	A	33	PHE	0	-0.017	-0.024	29.716	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	34	ASN	0	-0.019	-0.018	32.017	0.003	0.003	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.024	0.013	27.258	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.010	-0.009	28.900	0.005	0.005	0.000	0.000	0.000	0.000
21	A	37	ILE	0	-0.058	-0.028	23.735	0.000	0.000	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.039	0.001	21.098	0.003	0.003	0.000	0.000	0.000	0.000
23	A	39	SER	0	0.025	0.018	19.005	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	40	PRO	0	0.002	-0.020	14.120	0.007	0.007	0.000	0.000	0.000	0.000
25	A	41	THR	0	-0.078	-0.080	14.920	0.032	0.032	0.000	0.000	0.000	0.000
26	A	42	LEU	0	0.011	0.001	8.844	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.813	-0.869	10.535	0.101	0.101	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.026	-0.003	12.809	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.024	-0.037	15.718	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.008	0.012	17.272	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	47	THR	0	-0.072	-0.044	18.835	0.005	0.005	0.000	0.000	0.000	0.000
32	A	48	PHE	0	0.087	0.020	20.024	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	49	SER	0	0.029	0.031	21.699	0.006	0.006	0.000	0.000	0.000	0.000
34	A	50	LYS	1	1.014	0.991	23.622	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	51	GLU	-1	-1.085	-1.047	24.271	0.002	0.002	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.899	-0.929	20.935	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.083	0.045	24.168	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	54	ASN	0	-0.089	-0.056	27.416	0.003	0.003	0.000	0.000	0.000	0.000
39	A	55	SER	0	-0.068	-0.041	28.418	0.001	0.001	0.000	0.000	0.000	0.000
40	A	56	ILE	0	0.049	0.039	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.017	-0.013	31.721	0.005	0.005	0.000	0.000	0.000	0.000
42	A	58	GLY	0	0.023	-0.004	34.487	0.001	0.001	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.012	0.019	33.920	0.003	0.003	0.000	0.000	0.000	0.000
44	A	60	LYS	1	0.818	0.923	31.021	0.023	0.023	0.000	0.000	0.000	0.000
45	A	61	ILE	0	-0.096	-0.040	30.755	0.000	0.000	0.000	0.000	0.000	0.000
46	A	62	ILE	0	0.060	0.048	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	63	LYS	1	0.805	0.944	30.710	0.026	0.026	0.000	0.000	0.000	0.000
48	A	64	SER	0	-0.014	-0.004	30.417	0.001	0.001	0.000	0.000	0.000	0.000
49	A	65	ALA	0	0.007	-0.024	25.020	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.883	0.938	24.944	0.075	0.075	0.000	0.000	0.000	0.000
51	A	67	TRP	0	0.024	0.035	19.568	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	68	ILE	0	-0.017	0.005	20.264	0.011	0.011	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.011	-0.019	16.836	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.021	0.028	15.284	0.021	0.021	0.000	0.000	0.000	0.000
55	A	71	ILE	0	0.009	-0.009	14.436	0.008	0.008	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.889	0.967	7.880	0.228	0.228	0.000	0.000	0.000	0.000
57	A	73	PRO	0	0.005	0.041	13.106	0.025	0.025	0.000	0.000	0.000	0.000
58	A	74	SER	0	0.015	-0.065	13.164	0.007	0.007	0.000	0.000	0.000	0.000
59	A	75	ILE	0	-0.027	-0.017	15.080	0.010	0.010	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.012	0.000	18.851	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.013	0.022	22.030	0.007	0.007	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.956	-0.976	23.395	0.016	0.016	0.000	0.000	0.000	0.000
63	A	79	TYR	0	0.010	0.003	18.508	0.010	0.010	0.000	0.000	0.000	0.000
64	A	80	ILE	0	0.033	0.015	23.338	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.014	-0.001	20.162	0.006	0.006	0.000	0.000	0.000	0.000
66	A	82	SER	0	-0.006	-0.003	23.422	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	THR	0	-0.005	-0.002	23.606	0.002	0.002	0.000	0.000	0.000	0.000
68	A	84	ASN	0	0.004	0.057	25.493	0.004	0.004	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.044	0.018	27.788	0.000	0.000	0.000	0.000	0.000	0.000
70	A	86	PRO	0	0.007	-0.061	28.717	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	87	ASN	0	0.076	0.058	30.531	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	88	CYS	0	0.029	0.015	27.462	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	89	ARG	1	0.946	1.009	28.722	0.037	0.037	0.000	0.000	0.000	0.000
74	A	90	VAL	0	-0.022	-0.024	23.778	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.914	-0.962	25.388	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	92	LEU	0	0.007	0.022	21.153	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.005	-0.013	23.243	0.001	0.001	0.000	0.000	0.000	0.000
78	A	94	GLY	0	0.031	0.018	26.377	0.004	0.004	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.927	-0.959	28.572	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	96	ILE	0	-0.022	-0.029	28.653	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	97	PHE	0	0.027	-0.002	27.144	0.005	0.005	0.000	0.000	0.000	0.000
82	A	98	ASN	0	0.029	0.006	24.852	0.003	0.003	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.121	-0.051	28.520	0.004	0.004	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.030	-0.028	30.454	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.045	-0.012	31.354	0.004	0.004	0.000	0.000	0.000	0.000
86	A	102	ASN	0	0.015	0.005	30.656	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	THR	0	-0.027	0.006	31.233	0.002	0.002	0.000	0.000	0.000	0.000
88	A	104	SER	0	0.008	0.004	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	ASN	0	-0.022	-0.014	30.970	0.004	0.004	0.000	0.000	0.000	0.000
90	A	106	THR	0	-0.057	-0.018	27.840	0.001	0.001	0.000	0.000	0.000	0.000
91	A	107	VAL	0	0.103	0.032	24.006	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	108	ASN	0	-0.022	-0.005	24.848	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	LEU	0	-0.006	0.024	19.338	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	110	ILE	0	0.031	-0.006	21.044	0.014	0.014	0.000	0.000	0.000	0.000
95	A	111	GLN	0	-0.048	0.010	14.303	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.014	0.015	16.277	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	113	ASN	0	-0.101	-0.046	17.264	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	114	VAL	0	0.028	-0.009	14.652	0.006	0.006	0.000	0.000	0.000	0.000
99	A	115	TYR	0	-0.023	-0.030	17.500	0.009	0.009	0.000	0.000	0.000	0.000
100	A	116	ASP	-1	-0.894	-0.975	19.402	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	117	ILE	0	-0.034	0.003	17.037	0.017	0.017	0.000	0.000	0.000	0.000
102	A	118	ARG	1	0.952	0.944	21.314	0.057	0.057	0.000	0.000	0.000	0.000
103	A	119	ILE	0	-0.015	0.002	20.861	0.010	0.010	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.963	-0.968	24.605	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.064	-0.001	26.585	0.003	0.003	0.000	0.000	0.000	0.000
106	A	122	LEU	0	-0.065	-0.035	29.248	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	123	MET	0	0.011	0.028	31.039	0.005	0.005	0.000	0.000	0.000	0.000
108	A	124	SER	0	0.031	0.013	34.007	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	125	GLU	-1	-0.958	-0.969	37.453	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	126	ASN	0	0.004	0.002	34.556	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	GLN	0	0.030	-0.007	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.018	0.004	30.931	0.002	0.002	0.000	0.000	0.000	0.000
113	A	129	LEU	0	0.063	0.027	33.444	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.829	0.902	30.761	0.015	0.015	0.000	0.000	0.000	0.000
115	A	131	ASN	0	0.052	0.021	29.710	0.004	0.004	0.000	0.000	0.000	0.000
116	A	132	TYR	0	0.082	0.036	24.784	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.859	-0.914	25.576	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	134	GLY	0	-0.081	-0.064	23.776	0.004	0.004	0.000	0.000	0.000	0.000
119	A	135	ILE	0	-0.030	0.004	22.434	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	LYS	1	0.882	0.951	20.782	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.028	0.014	17.949	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	138	TYR	0	-0.106	-0.129	19.014	0.011	0.011	0.000	0.000	0.000	0.000
123	A	139	TRP	0	0.003	-0.016	15.146	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-0.940	-0.962	20.835	0.061	0.061	0.000	0.000	0.000	0.000
125	A	141	THR	0	-0.012	0.008	21.706	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	142	SER	0	0.057	0.009	23.732	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.951	-0.954	23.903	0.080	0.080	0.000	0.000	0.000	0.000
128	A	144	ILE	0	-0.002	0.013	25.085	0.001	0.001	0.000	0.000	0.000	0.000
129	A	145	ILE	0	-0.065	-0.053	19.792	0.002	0.002	0.000	0.000	0.000	0.000
130	A	146	LYS	1	0.971	0.986	22.147	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.965	-0.997	15.712	0.208	0.208	0.000	0.000	0.000	0.000
132	A	148	ILE	0	-0.091	-0.009	15.635	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	149	ILE	0	0.036	0.021	13.460	0.022	0.022	0.000	0.000	0.000	0.000
134	A	150	PRO	0	0.110	0.053	10.298	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	151	SER	0	-0.025	-0.088	7.529	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.959	-0.976	6.553	0.580	0.580	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.049	-0.014	7.754	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.045	-0.001	10.763	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	155	LEU	0	-0.028	0.017	9.893	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	156	LYS	1	0.913	0.982	11.605	0.454	0.454	0.000	0.000	0.000	0.000
141	A	157	PRO	0	0.020	0.006	13.841	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	158	ASN	0	-0.029	-0.042	15.899	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	159	TYR	0	-0.023	-0.060	17.259	0.022	0.022	0.000	0.000	0.000	0.000
144	A	160	SER	0	-0.031	0.005	19.444	0.014	0.014	0.000	0.000	0.000	0.000
145	A	161	ASN	0	0.038	-0.009	21.182	0.016	0.016	0.000	0.000	0.000	0.000
146	A	162	THR	0	0.004	0.030	25.005	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	ASN	0	-0.028	-0.011	26.814	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.956	-0.985	28.998	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	165	NME	0	-0.038	-0.013	32.798	0.001	0.001	0.000	0.000	0.000	0.000
150	A	185	ACE	0	0.039	0.012	35.535	0.000	0.000	0.000	0.000	0.000	0.000
151	A	186	ARG	1	0.860	0.899	33.748	0.053	0.053	0.000	0.000	0.000	0.000
152	A	187	ASP	-1	-0.776	-0.874	28.089	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	188	THR	0	-0.045	-0.005	31.517	0.002	0.002	0.000	0.000	0.000	0.000
154	A	189	ASH	0	-0.048	-0.045	29.078	0.005	0.005	0.000	0.000	0.000	0.000
155	A	190	ARG	1	0.854	0.941	26.912	0.092	0.092	0.000	0.000	0.000	0.000
156	A	191	ASP	-1	-0.794	-0.934	24.756	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	192	GLY	0	-0.058	-0.021	23.356	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	193	ILE	0	-0.014	-0.012	24.423	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	194	PRO	0	-0.007	0.008	27.133	0.006	0.006	0.000	0.000	0.000	0.000
160	A	195	ASP	-1	-0.757	-0.903	30.793	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	196	GLU	-1	-1.017	-1.016	33.531	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	197	TRP	0	0.018	-0.012	26.159	0.000	0.000	0.000	0.000	0.000	0.000
163	A	198	GLU	-1	-0.800	-0.868	29.244	-0.111	-0.111	0.000	0.000	0.000	0.000
164	A	199	ILE	0	-0.036	-0.009	31.460	0.002	0.002	0.000	0.000	0.000	0.000
165	A	200	ASN	0	-0.131	-0.072	34.928	0.001	0.001	0.000	0.000	0.000	0.000
166	A	201	GLY	0	-0.001	-0.002	31.448	0.002	0.002	0.000	0.000	0.000	0.000
167	A	202	TYR	0	0.001	-0.020	24.699	0.001	0.001	0.000	0.000	0.000	0.000
168	A	203	THR	0	-0.038	-0.015	26.067	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	204	VAL	0	0.011	0.000	21.087	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	205	MET	0	0.008	0.029	21.733	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	206	ASN	0	-0.002	-0.004	14.682	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	207	GLN	0	0.026	-0.011	18.497	0.015	0.015	0.000	0.000	0.000	0.000
173	A	208	LYN	0	0.038	0.046	20.100	0.000	0.000	0.000	0.000	0.000	0.000
174	A	209	ALA	0	0.002	-0.017	22.122	0.008	0.008	0.000	0.000	0.000	0.000
175	A	210	VAL	0	0.079	0.051	25.850	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	211	ALA	0	-0.042	-0.026	29.186	0.000	0.000	0.000	0.000	0.000	0.000
177	A	212	TRP	0	-0.024	-0.011	31.008	0.004	0.004	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.949	-0.992	33.307	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	214	ASP	-1	-0.796	-0.902	34.447	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.749	0.851	30.183	0.040	0.040	0.000	0.000	0.000	0.000
181	A	216	PHE	0	0.032	0.020	28.122	0.001	0.001	0.000	0.000	0.000	0.000
182	A	217	ALA	0	0.038	0.026	30.082	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	218	ALA	0	-0.044	-0.013	31.616	0.001	0.001	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.051	-0.019	27.724	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	220	GLY	0	0.048	0.051	28.135	0.000	0.000	0.000	0.000	0.000	0.000
186	A	221	TYR	0	-0.046	-0.033	23.895	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	222	LYS	1	1.023	1.009	22.356	0.136	0.136	0.000	0.000	0.000	0.000
188	A	223	LYS	1	0.949	0.988	26.688	0.062	0.062	0.000	0.000	0.000	0.000
189	A	224	TYR	0	-0.035	-0.009	22.620	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	225	VAL	0	-0.028	-0.037	28.381	0.006	0.006	0.000	0.000	0.000	0.000
191	A	226	SER	0	0.013	-0.002	28.501	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	227	ASN	0	-0.021	-0.023	30.557	0.010	0.010	0.000	0.000	0.000	0.000
193	A	228	PRO	0	0.097	0.062	31.123	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	229	PHE	0	-0.032	-0.026	33.024	0.000	0.000	0.000	0.000	0.000	0.000
195	A	230	LYS	1	0.719	0.852	31.066	0.096	0.096	0.000	0.000	0.000	0.000
196	A	231	PRO	0	0.054	0.057	26.836	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	232	CYS	0	0.043	0.072	24.441	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	233	THR	0	-0.029	-0.003	27.132	0.011	0.011	0.000	0.000	0.000	0.000
199	A	234	ALA	0	-0.073	-0.026	26.486	0.005	0.005	0.000	0.000	0.000	0.000
200	A	235	ASN	0	-0.013	-0.003	28.413	0.002	0.002	0.000	0.000	0.000	0.000
201	A	236	ASP	-1	-0.879	-0.964	23.209	-0.180	-0.180	0.000	0.000	0.000	0.000
202	A	237	PRO	0	-0.029	-0.009	20.962	0.004	0.004	0.000	0.000	0.000	0.000
203	A	238	TYR	0	-0.007	-0.005	17.116	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	239	THR	0	0.106	-0.007	20.696	0.014	0.014	0.000	0.000	0.000	0.000
205	A	240	ASP	-1	-0.863	-0.945	21.737	-0.155	-0.155	0.000	0.000	0.000	0.000
206	A	241	PHE	0	0.064	0.030	18.669	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	242	GLU	-1	-0.854	-0.921	17.735	-0.312	-0.312	0.000	0.000	0.000	0.000
208	A	243	LYS	1	0.802	0.886	17.310	0.143	0.143	0.000	0.000	0.000	0.000
209	A	244	VAL	0	-0.004	0.006	18.437	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	245	SER	0	-0.140	-0.116	16.665	0.003	0.003	0.000	0.000	0.000	0.000
211	A	246	GLY	0	-0.017	-0.006	14.407	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	247	GLN	0	-0.075	-0.031	12.938	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	248	ILE	0	0.037	0.034	13.126	0.065	0.065	0.000	0.000	0.000	0.000
214	A	249	ASP	-1	-0.808	-0.911	12.464	-0.558	-0.558	0.000	0.000	0.000	0.000
215	A	250	PRO	0	-0.014	-0.012	9.380	0.070	0.070	0.000	0.000	0.000	0.000
216	A	251	SER	0	0.018	-0.012	12.003	0.077	0.077	0.000	0.000	0.000	0.000
217	A	252	VAL	0	-0.034	-0.002	14.690	0.064	0.064	0.000	0.000	0.000	0.000
218	A	253	SER	0	0.004	0.009	17.290	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	254	MET	0	0.025	0.000	18.179	0.011	0.011	0.000	0.000	0.000	0.000
220	A	255	VAL	0	-0.035	-0.030	19.814	0.006	0.006	0.000	0.000	0.000	0.000
221	A	256	ALA	0	-0.021	-0.014	21.186	0.011	0.011	0.000	0.000	0.000	0.000
222	A	257	ARG	1	0.872	0.958	14.881	0.330	0.330	0.000	0.000	0.000	0.000
223	A	258	ASP	-1	-0.838	-0.914	20.752	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	259	PRO	0	0.071	0.053	24.187	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	260	MET	0	-0.014	0.011	25.671	0.007	0.007	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.007	0.018	24.959	0.010	0.010	0.000	0.000	0.000	0.000
227	A	262	SER	0	-0.004	-0.012	25.260	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	263	ALA	0	0.093	0.046	21.350	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	264	TYR	0	0.015	0.005	22.742	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	265	PRO	0	-0.003	0.024	23.324	0.003	0.003	0.000	0.000	0.000	0.000
231	A	266	ILE	0	-0.051	0.012	25.140	0.008	0.008	0.000	0.000	0.000	0.000
232	A	267	VAL	0	-0.019	0.004	26.477	0.005	0.005	0.000	0.000	0.000	0.000
233	A	268	GLY	0	0.062	0.025	28.689	0.004	0.004	0.000	0.000	0.000	0.000
234	A	269	VAL	0	-0.035	-0.024	30.939	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	270	GLN	0	0.008	0.025	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	271	MET	0	-0.041	0.006	35.044	0.001	0.001	0.000	0.000	0.000	0.000
237	A	272	GLU	-1	-0.865	-0.937	33.704	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	273	ARG	1	0.904	0.939	38.146	0.025	0.025	0.000	0.000	0.000	0.000
239	A	274	LEU	0	-0.002	0.020	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	275	VAL	0	0.020	0.025	43.734	0.002	0.002	0.000	0.000	0.000	0.000
241	A	276	VAL	0	0.033	0.028	46.022	0.000	0.000	0.000	0.000	0.000	0.000
242	A	277	SER	0	-0.034	-0.021	49.084	0.001	0.001	0.000	0.000	0.000	0.000
243	A	278	LYS	1	0.960	0.976	51.970	0.012	0.012	0.000	0.000	0.000	0.000
244	A	279	SER	0	0.000	-0.020	53.702	0.000	0.000	0.000	0.000	0.000	0.000
245	A	280	GLU	-1	-0.966	-0.955	53.366	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	281	NME	0	0.007	0.016	56.794	0.000	0.000	0.000	0.000	0.000	0.000
247	A	292	ACE	0	0.002	-0.026	54.173	0.000	0.000	0.000	0.000	0.000	0.000
248	A	293	SER	0	-0.040	-0.032	50.582	0.000	0.000	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.004	0.012	49.895	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	SER	0	-0.013	-0.019	45.005	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	296	HIS	0	0.118	0.076	46.072	0.000	0.000	0.000	0.000	0.000	0.000
252	A	297	SER	0	0.001	0.007	43.133	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	298	SER	0	-0.001	0.001	42.258	0.001	0.001	0.000	0.000	0.000	0.000
254	A	299	THR	0	0.028	0.016	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	300	ASN	0	0.028	0.026	36.983	0.001	0.001	0.000	0.000	0.000	0.000
256	A	301	ILE	0	-0.052	-0.037	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	302	ASN	0	-0.004	-0.006	33.515	0.001	0.001	0.000	0.000	0.000	0.000
258	A	303	THR	0	-0.059	-0.026	36.980	0.003	0.003	0.000	0.000	0.000	0.000
259	A	304	VAL	0	0.038	-0.001	38.376	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	305	GLY	0	-0.052	-0.008	40.840	0.002	0.002	0.000	0.000	0.000	0.000
261	A	306	ALA	0	0.067	0.041	44.113	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	307	GLU	-1	-0.835	-0.864	46.608	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	308	VAL	0	-0.063	-0.035	49.533	0.001	0.001	0.000	0.000	0.000	0.000
264	A	309	NME	0	0.020	0.019	52.629	0.000	0.000	0.000	0.000	0.000	0.000
265	A	324	ACE	0	0.098	-0.122	43.639	0.000	0.000	0.000	0.000	0.000	0.000
266	A	325	SER	0	-0.037	-0.049	42.721	0.001	0.001	0.000	0.000	0.000	0.000
267	A	326	ALA	0	-0.047	-0.006	42.095	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	327	SER	0	-0.034	-0.019	40.453	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	328	ALA	0	-0.011	-0.044	35.197	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	329	ASN	0	-0.068	-0.011	34.839	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	330	TYR	0	0.075	0.040	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	331	SER	0	-0.010	-0.005	35.230	0.004	0.004	0.000	0.000	0.000	0.000
273	A	332	HIS	0	-0.013	-0.005	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	333	THR	0	-0.004	0.017	38.412	0.002	0.002	0.000	0.000	0.000	0.000
275	A	334	TRP	0	0.019	-0.001	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	335	GLN	0	0.009	0.015	43.220	0.003	0.003	0.000	0.000	0.000	0.000
277	A	336	ASN	0	-0.022	-0.063	45.323	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	337	THR	0	0.007	0.002	45.881	0.001	0.001	0.000	0.000	0.000	0.000
279	A	338	SER	0	0.007	0.014	48.608	0.001	0.001	0.000	0.000	0.000	0.000
280	A	339	THR	0	-0.085	-0.037	50.377	0.001	0.001	0.000	0.000	0.000	0.000
281	A	340	VAL	0	0.022	0.008	52.439	0.000	0.000	0.000	0.000	0.000	0.000
282	A	341	ASP	-1	-0.931	-0.961	49.665	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	342	ASP	-1	-0.963	-0.988	52.184	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	343	THR	0	0.017	0.006	55.267	0.000	0.000	0.000	0.000	0.000	0.000
285	A	344	THR	0	-0.087	-0.027	56.596	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	345	NME	0	0.005	0.002	56.724	0.000	0.000	0.000	0.000	0.000	0.000
287	A	352	ACE	0	0.056	0.021	59.642	0.000	0.000	0.000	0.000	0.000	0.000
288	A	353	SER	0	-0.057	-0.082	60.533	0.001	0.001	0.000	0.000	0.000	0.000
289	A	354	ILE	0	-0.006	0.051	58.415	0.000	0.000	0.000	0.000	0.000	0.000
290	A	355	ASN	0	-0.017	-0.012	61.712	0.000	0.000	0.000	0.000	0.000	0.000
291	A	356	THR	0	0.060	-0.015	63.082	0.000	0.000	0.000	0.000	0.000	0.000
292	A	357	ALA	0	-0.063	-0.020	62.188	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	358	GLU	-1	-0.924	-0.946	59.673	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	359	SER	0	-0.044	-0.026	54.405	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	360	ALA	0	0.005	-0.031	52.497	0.000	0.000	0.000	0.000	0.000	0.000
296	A	361	TYR	0	0.007	0.024	49.472	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	362	ILE	0	0.013	-0.004	45.603	0.001	0.001	0.000	0.000	0.000	0.000
298	A	363	ASN	0	0.006	-0.007	42.278	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	364	PRO	0	0.012	0.015	40.976	0.000	0.000	0.000	0.000	0.000	0.000
300	A	365	ASN	0	0.058	0.030	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	366	ILE	0	-0.044	-0.033	33.896	0.000	0.000	0.000	0.000	0.000	0.000
302	A	367	ARG	1	0.887	0.951	28.713	0.050	0.050	0.000	0.000	0.000	0.000
303	A	368	TYR	0	-0.038	-0.019	27.967	0.000	0.000	0.000	0.000	0.000	0.000
304	A	369	TYR	0	0.037	-0.027	27.778	0.002	0.002	0.000	0.000	0.000	0.000
305	A	370	ASN	0	-0.070	-0.041	22.540	0.006	0.006	0.000	0.000	0.000	0.000
306	A	371	THR	0	-0.098	-0.028	25.435	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	372	GLY	0	0.161	0.063	25.946	0.004	0.004	0.000	0.000	0.000	0.000
308	A	373	THR	0	-0.072	-0.056	23.195	0.000	0.000	0.000	0.000	0.000	0.000
309	A	374	ALA	0	0.057	0.013	20.279	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	375	PRO	0	-0.005	0.007	16.916	0.024	0.024	0.000	0.000	0.000	0.000
311	A	376	VAL	0	-0.022	-0.007	19.898	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	377	TYR	0	-0.018	-0.009	15.162	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	378	ASN	0	0.003	0.014	20.668	0.024	0.024	0.000	0.000	0.000	0.000
314	A	379	VAL	0	0.029	0.071	23.484	0.005	0.005	0.000	0.000	0.000	0.000
315	A	380	THR	0	-0.012	0.035	26.337	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	381	PRO	0	0.001	0.010	28.546	0.006	0.006	0.000	0.000	0.000	0.000
317	A	382	THR	0	0.040	0.026	31.537	0.006	0.006	0.000	0.000	0.000	0.000
318	A	383	THR	0	-0.003	0.017	35.178	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	384	THR	0	0.009	0.001	37.166	0.002	0.002	0.000	0.000	0.000	0.000
320	A	385	ILE	0	0.008	0.003	40.560	0.000	0.000	0.000	0.000	0.000	0.000
321	A	386	VAL	0	-0.032	0.012	42.808	0.001	0.001	0.000	0.000	0.000	0.000
322	A	387	ILE	0	0.039	0.049	46.315	0.000	0.000	0.000	0.000	0.000	0.000
323	A	388	ASP	-1	-0.832	-0.913	49.236	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	389	LYS	1	0.912	0.931	48.809	0.033	0.033	0.000	0.000	0.000	0.000
325	A	390	GLN	0	-0.115	-0.041	50.445	0.000	0.000	0.000	0.000	0.000	0.000
326	A	391	SER	0	0.041	-0.022	46.834	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	392	VAL	0	-0.013	-0.002	45.493	0.001	0.001	0.000	0.000	0.000	0.000
328	A	393	ALA	0	0.025	0.015	43.296	0.001	0.001	0.000	0.000	0.000	0.000
329	A	394	THR	0	-0.039	-0.038	39.038	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	395	ILE	0	-0.018	-0.005	34.879	0.002	0.002	0.000	0.000	0.000	0.000
331	A	396	LYS	1	0.925	0.958	35.582	0.041	0.041	0.000	0.000	0.000	0.000
332	A	397	GLY	0	0.037	0.006	31.764	0.002	0.002	0.000	0.000	0.000	0.000
333	A	398	GLN	0	-0.024	-0.019	29.859	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	399	GLU	-1	-0.864	-0.926	27.838	-0.079	-0.079	0.000	0.000	0.000	0.000
335	A	400	SER	0	-0.044	-0.025	25.146	0.003	0.003	0.000	0.000	0.000	0.000
336	A	401	LEU	0	-0.058	-0.025	24.802	0.004	0.004	0.000	0.000	0.000	0.000
337	A	402	ILE	0	0.001	0.013	20.280	0.001	0.001	0.000	0.000	0.000	0.000
338	A	403	GLY	0	-0.033	0.000	21.925	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	404	ASP	-1	-0.855	-0.948	17.372	-0.143	-0.143	0.000	0.000	0.000	0.000
340	A	405	TYR	0	-0.032	-0.014	13.709	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	406	LEU	0	-0.016	-0.002	19.469	0.012	0.012	0.000	0.000	0.000	0.000
342	A	407	ASN	0	0.092	0.034	18.152	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	408	PRO	0	-0.005	0.004	18.153	0.022	0.022	0.000	0.000	0.000	0.000
344	A	409	GLY	0	0.013	0.000	21.173	0.001	0.001	0.000	0.000	0.000	0.000
345	A	410	GLY	0	-0.063	-0.020	22.231	0.009	0.009	0.000	0.000	0.000	0.000
346	A	411	THR	0	-0.109	-0.069	23.194	0.005	0.005	0.000	0.000	0.000	0.000
347	A	412	TYR	0	-0.020	0.037	24.289	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	413	PRO	0	0.128	0.012	25.492	0.002	0.002	0.000	0.000	0.000	0.000
349	A	414	ILE	0	0.052	0.057	21.383	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	415	ILE	0	0.028	0.000	25.175	0.007	0.007	0.000	0.000	0.000	0.000
351	A	416	GLY	0	-0.042	-0.029	24.902	0.006	0.006	0.000	0.000	0.000	0.000
352	A	417	GLU	-1	-0.953	-0.988	23.812	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	418	PRO	0	-0.062	-0.035	27.963	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	419	PRO	0	-0.001	0.010	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	420	MET	0	0.074	0.032	29.626	0.003	0.003	0.000	0.000	0.000	0.000
356	A	421	ALA	0	0.024	-0.006	33.552	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	422	LEU	0	-0.039	0.010	36.920	0.000	0.000	0.000	0.000	0.000	0.000
358	A	423	ASN	0	-0.027	-0.003	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	424	THR	0	-0.019	-0.049	35.711	0.002	0.002	0.000	0.000	0.000	0.000
360	A	425	MET	0	-0.044	-0.021	38.880	0.001	0.001	0.000	0.000	0.000	0.000
361	A	426	ASP	-1	-0.890	-0.950	35.527	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	427	GLN	0	-0.023	0.006	37.577	0.000	0.000	0.000	0.000	0.000	0.000
363	A	428	PHE	0	0.026	-0.002	39.072	0.000	0.000	0.000	0.000	0.000	0.000
364	A	429	SER	0	-0.020	-0.004	40.575	0.000	0.000	0.000	0.000	0.000	0.000
365	A	430	SER	0	-0.027	0.000	41.315	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	431	ARG	1	0.861	0.935	36.832	0.036	0.036	0.000	0.000	0.000	0.000
367	A	432	LEU	0	0.068	0.024	43.906	0.001	0.001	0.000	0.000	0.000	0.000
368	A	433	ILE	0	-0.032	-0.018	42.876	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	434	PRO	0	0.013	0.029	47.184	0.001	0.001	0.000	0.000	0.000	0.000
370	A	435	ILE	0	-0.007	-0.008	50.483	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	436	ASN	0	0.096	0.044	53.211	0.001	0.001	0.000	0.000	0.000	0.000
372	A	437	TYR	0	0.086	0.074	56.911	0.000	0.000	0.000	0.000	0.000	0.000
373	A	438	ASN	0	-0.011	-0.015	59.428	0.000	0.000	0.000	0.000	0.000	0.000
374	A	439	GLN	0	0.042	0.028	52.684	0.000	0.000	0.000	0.000	0.000	0.000
375	A	440	LEU	0	-0.020	-0.012	54.091	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	441	LYS	1	0.956	1.005	55.831	0.018	0.018	0.000	0.000	0.000	0.000
377	A	442	SER	0	-0.059	-0.068	55.145	0.000	0.000	0.000	0.000	0.000	0.000
378	A	443	ILE	0	-0.058	-0.021	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	444	ASP	-1	-0.882	-0.942	51.995	-0.020	-0.020	0.000	0.000	0.000	0.000
380	A	445	ASN	0	-0.175	-0.075	54.466	0.001	0.001	0.000	0.000	0.000	0.000
381	A	446	GLY	0	0.038	0.026	54.059	0.000	0.000	0.000	0.000	0.000	0.000
382	A	447	GLY	0	0.082	0.040	50.358	0.000	0.000	0.000	0.000	0.000	0.000
383	A	448	THR	0	-0.069	-0.058	46.745	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	449	VAL	0	-0.033	-0.021	43.414	0.001	0.001	0.000	0.000	0.000	0.000
385	A	450	MET	0	-0.022	-0.003	43.293	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	451	LEU	0	0.072	0.042	37.671	0.001	0.001	0.000	0.000	0.000	0.000
387	A	452	SER	0	-0.035	-0.045	38.622	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	453	THR	0	-0.052	-0.042	32.777	0.001	0.001	0.000	0.000	0.000	0.000
389	A	454	SER	0	-0.014	-0.024	36.061	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	455	GLN	0	0.037	-0.008	33.078	0.004	0.004	0.000	0.000	0.000	0.000
391	A	456	PHE	0	-0.009	0.013	31.557	0.001	0.001	0.000	0.000	0.000	0.000
392	A	457	THR	0	0.063	0.012	26.065	0.002	0.002	0.000	0.000	0.000	0.000
393	A	458	GLY	0	0.035	-0.029	24.808	0.002	0.002	0.000	0.000	0.000	0.000
394	A	459	ASN	0	-0.018	-0.052	21.337	0.010	0.010	0.000	0.000	0.000	0.000
395	A	460	PHE	0	-0.005	-0.007	18.870	0.000	0.000	0.000	0.000	0.000	0.000
396	A	461	ALA	0	0.043	0.021	14.687	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	462	LYN	0	-0.017	0.029	16.468	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	463	TYR	0	0.009	0.002	8.907	0.066	0.066	0.000	0.000	0.000	0.000
399	A	464	ASN	0	-0.019	-0.007	13.217	0.084	0.084	0.000	0.000	0.000	0.000
400	A	465	SER	0	0.028	0.009	13.090	-0.051	-0.051	0.000	0.000	0.000	0.000
401	A	466	ASN	0	0.008	0.007	14.525	0.006	0.006	0.000	0.000	0.000	0.000
402	A	467	GLY	0	0.055	0.026	11.842	0.024	0.024	0.000	0.000	0.000	0.000
403	A	468	ASN	0	-0.035	-0.034	8.654	-0.040	-0.040	0.000	0.000	0.000	0.000
404	A	469	LEU	0	0.041	0.009	7.821	-0.230	-0.230	0.000	0.000	0.000	0.000
405	A	470	VAL	0	-0.024	-0.008	9.798	0.136	0.136	0.000	0.000	0.000	0.000
406	A	471	THR	0	0.014	0.010	11.825	0.017	0.017	0.000	0.000	0.000	0.000
407	A	472	ASP	-1	-0.836	-0.911	14.246	-0.171	-0.171	0.000	0.000	0.000	0.000
408	A	473	GLY	0	-0.016	-0.026	17.607	0.017	0.017	0.000	0.000	0.000	0.000
409	A	474	ASN	0	-0.003	-0.016	20.185	0.018	0.018	0.000	0.000	0.000	0.000
410	A	475	ASN	0	-0.007	-0.018	23.737	0.010	0.010	0.000	0.000	0.000	0.000
411	A	476	TRP	0	0.013	0.015	21.041	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	477	GLY	0	0.106	0.031	25.671	0.003	0.003	0.000	0.000	0.000	0.000
413	A	478	PRO	0	-0.055	-0.026	28.849	0.002	0.002	0.000	0.000	0.000	0.000
414	A	479	TYR	0	0.014	0.017	24.427	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	480	LEU	0	-0.070	-0.037	28.598	0.002	0.002	0.000	0.000	0.000	0.000
416	A	481	GLY	0	-0.017	-0.008	30.531	0.004	0.004	0.000	0.000	0.000	0.000
417	A	482	THR	0	0.029	0.012	30.601	0.003	0.003	0.000	0.000	0.000	0.000
418	A	483	ILE	0	0.107	0.064	27.296	0.004	0.004	0.000	0.000	0.000	0.000
419	A	484	LYS	1	0.890	1.011	31.604	0.081	0.081	0.000	0.000	0.000	0.000
420	A	485	SER	0	-0.076	-0.019	34.698	0.005	0.005	0.000	0.000	0.000	0.000
421	A	486	THR	0	-0.058	-0.029	32.935	0.003	0.003	0.000	0.000	0.000	0.000
422	A	487	THR	0	0.002	-0.043	30.668	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	488	ALA	0	-0.069	-0.026	33.950	0.005	0.005	0.000	0.000	0.000	0.000
424	A	489	SER	0	-0.015	-0.010	33.988	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	490	LEU	0	0.053	0.020	32.987	0.002	0.002	0.000	0.000	0.000	0.000
426	A	491	THR	0	-0.033	0.010	32.694	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	492	LEU	0	0.020	0.002	31.593	0.003	0.003	0.000	0.000	0.000	0.000
428	A	493	SER	0	-0.075	-0.114	32.621	0.001	0.001	0.000	0.000	0.000	0.000
429	A	494	LEU	0	-0.013	0.050	31.778	0.004	0.004	0.000	0.000	0.000	0.000
430	A	495	PRO	0	-0.059	-0.018	27.776	0.004	0.004	0.000	0.000	0.000	0.000
431	A	496	ASP	-1	-0.858	-0.926	28.259	-0.063	-0.063	0.000	0.000	0.000	0.000
432	A	497	GLN	0	0.014	0.009	28.872	0.005	0.005	0.000	0.000	0.000	0.000
433	A	498	THR	0	-0.049	-0.010	31.534	0.001	0.001	0.000	0.000	0.000	0.000
434	A	499	THR	0	-0.021	-0.003	27.284	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	500	GLN	0	-0.059	-0.046	29.362	0.002	0.002	0.000	0.000	0.000	0.000
436	A	501	VAL	0	0.050	0.025	27.076	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	502	ALA	0	-0.063	-0.014	28.990	0.007	0.007	0.000	0.000	0.000	0.000
438	A	503	VAL	0	-0.033	-0.037	29.639	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	504	VAL	0	0.048	0.033	30.727	0.006	0.006	0.000	0.000	0.000	0.000
440	A	505	ALA	0	-0.034	-0.045	32.586	0.004	0.004	0.000	0.000	0.000	0.000
441	A	506	PRO	0	0.047	0.041	36.256	0.001	0.001	0.000	0.000	0.000	0.000
442	A	507	ASN	0	0.011	0.004	38.790	0.003	0.003	0.000	0.000	0.000	0.000
443	A	508	PHE	0	-0.062	-0.026	42.085	0.001	0.001	0.000	0.000	0.000	0.000
444	A	509	SER	0	-0.024	0.014	45.463	0.001	0.001	0.000	0.000	0.000	0.000
445	A	510	ASP	-1	-0.879	-0.986	42.185	-0.057	-0.057	0.000	0.000	0.000	0.000
446	A	511	PRO	0	-0.009	-0.002	42.943	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	512	GLU	-1	-0.849	-0.920	36.006	-0.082	-0.082	0.000	0.000	0.000	0.000
448	A	513	ASP	-1	-0.916	-0.958	40.495	-0.053	-0.053	0.000	0.000	0.000	0.000
449	A	514	LYS	1	0.978	0.983	36.273	0.074	0.074	0.000	0.000	0.000	0.000
450	A	515	THR	0	-0.070	-0.032	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	516	PRO	0	0.022	0.021	33.363	0.004	0.004	0.000	0.000	0.000	0.000
452	A	517	ARG	1	0.933	0.958	36.647	0.051	0.051	0.000	0.000	0.000	0.000
453	A	518	LEU	0	0.060	0.047	33.903	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	519	THR	0	-0.022	-0.028	37.257	0.003	0.003	0.000	0.000	0.000	0.000
455	A	520	LEU	0	0.019	0.005	37.203	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	521	GLU	-1	-0.894	-0.954	36.400	-0.056	-0.056	0.000	0.000	0.000	0.000
457	A	522	GLN	0	-0.007	-0.014	33.877	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	523	ALA	0	0.041	0.029	32.459	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	524	LEU	0	-0.028	-0.026	32.304	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	525	VAL	0	-0.003	-0.007	30.200	0.001	0.001	0.000	0.000	0.000	0.000
461	A	526	LYS	1	0.846	0.932	27.609	0.092	0.092	0.000	0.000	0.000	0.000
462	A	527	ALA	0	0.013	0.027	27.290	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	528	PHE	0	-0.020	-0.035	28.259	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	529	ARG	1	0.869	0.942	23.229	0.115	0.115	0.000	0.000	0.000	0.000
465	A	530	LEU	0	-0.007	0.014	27.664	0.005	0.005	0.000	0.000	0.000	0.000
466	A	531	GLU	-1	-0.868	-0.928	28.000	-0.079	-0.079	0.000	0.000	0.000	0.000
467	A	532	LYS	1	0.944	0.972	31.185	0.056	0.056	0.000	0.000	0.000	0.000
468	A	533	LYS	1	0.966	1.011	32.420	0.034	0.034	0.000	0.000	0.000	0.000
469	A	534	ASN	0	-0.010	-0.027	34.192	0.002	0.002	0.000	0.000	0.000	0.000
470	A	535	GLY	0	0.042	0.004	36.712	0.002	0.002	0.000	0.000	0.000	0.000
471	A	536	LYS	1	0.925	0.961	37.466	0.030	0.030	0.000	0.000	0.000	0.000
472	A	537	PHE	0	0.040	0.024	34.416	0.000	0.000	0.000	0.000	0.000	0.000
473	A	538	TYR	0	-0.033	-0.007	30.802	0.005	0.005	0.000	0.000	0.000	0.000
474	A	539	PHE	0	0.081	0.033	29.132	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	540	HIS	0	0.020	0.004	26.949	0.001	0.001	0.000	0.000	0.000	0.000
476	A	541	GLY	0	-0.026	-0.015	30.992	0.005	0.005	0.000	0.000	0.000	0.000
477	A	542	MET	0	-0.084	-0.043	32.366	0.004	0.004	0.000	0.000	0.000	0.000
478	A	543	GLU	-1	-0.835	-0.879	36.243	-0.033	-0.033	0.000	0.000	0.000	0.000
479	A	544	ILE	0	0.049	0.030	37.889	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	545	SER	0	0.004	-0.069	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	546	ALA	0	-0.105	-0.019	42.846	0.002	0.002	0.000	0.000	0.000	0.000
482	A	547	ASN	0	-0.010	-0.006	44.560	0.002	0.002	0.000	0.000	0.000	0.000
483	A	548	GLN	0	0.018	-0.015	43.237	0.001	0.001	0.000	0.000	0.000	0.000
484	A	549	LYS	1	0.982	0.983	39.120	0.030	0.030	0.000	0.000	0.000	0.000
485	A	550	ILE	0	-0.034	-0.003	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	551	GLN	0	0.007	0.006	40.233	0.002	0.002	0.000	0.000	0.000	0.000
487	A	552	VAL	0	0.031	-0.002	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	553	PHE	0	-0.007	-0.023	41.678	0.002	0.002	0.000	0.000	0.000	0.000
489	A	554	LEU	0	0.021	0.031	41.887	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	555	ASP	-1	-0.757	-0.727	43.330	-0.048	-0.048	0.000	0.000	0.000	0.000
491	A	556	ARG	1	0.924	0.968	45.218	0.038	0.038	0.000	0.000	0.000	0.000
492	A	557	ASN	0	-0.064	-0.038	46.754	0.001	0.001	0.000	0.000	0.000	0.000
493	A	558	THR	0	0.077	-0.038	43.302	0.002	0.002	0.000	0.000	0.000	0.000
494	A	559	ASN	0	-0.029	0.005	46.629	0.000	0.000	0.000	0.000	0.000	0.000
495	A	560	VAL	0	0.041	0.023	48.890	0.001	0.001	0.000	0.000	0.000	0.000
496	A	561	ASP	-1	-0.968	-0.979	47.532	-0.040	-0.040	0.000	0.000	0.000	0.000
497	A	562	PHE	0	-0.017	-0.013	44.090	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	563	GLU	-1	-0.911	-0.953	48.637	-0.029	-0.029	0.000	0.000	0.000	0.000
499	A	564	ASN	0	-0.046	-0.033	51.423	0.002	0.002	0.000	0.000	0.000	0.000
500	A	565	GLN	0	-0.060	-0.035	44.417	0.001	0.001	0.000	0.000	0.000	0.000
501	A	566	LEU	0	-0.032	-0.005	49.541	0.000	0.000	0.000	0.000	0.000	0.000
502	A	567	LYS	1	0.926	0.974	50.491	0.028	0.028	0.000	0.000	0.000	0.000
503	A	568	ASN	0	-0.074	-0.026	51.690	0.002	0.002	0.000	0.000	0.000	0.000
504	A	569	THR	0	-0.045	-0.013	49.432	0.000	0.000	0.000	0.000	0.000	0.000
505	A	570	ALA	0	0.002	-0.025	50.468	0.001	0.001	0.000	0.000	0.000	0.000
506	A	571	ASN	0	-0.001	-0.002	45.709	0.002	0.002	0.000	0.000	0.000	0.000
507	A	572	LYS	1	0.894	0.951	46.414	0.028	0.028	0.000	0.000	0.000	0.000
508	A	573	ASP	-1	-0.762	-0.866	45.034	-0.035	-0.035	0.000	0.000	0.000	0.000
509	A	574	ILE	0	-0.058	-0.039	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	575	MET	0	0.006	-0.006	40.536	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	576	ASN	0	-0.024	-0.018	42.652	0.001	0.001	0.000	0.000	0.000	0.000
512	A	577	CYS	0	-0.015	0.022	41.421	0.001	0.001	0.000	0.000	0.000	0.000
513	A	578	ILE	0	-0.019	-0.027	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	579	ILE	0	0.067	0.004	37.448	0.002	0.002	0.000	0.000	0.000	0.000
515	A	580	LYS	1	0.901	0.949	39.977	0.046	0.046	0.000	0.000	0.000	0.000
516	A	581	ARG	1	0.927	0.975	37.913	0.067	0.067	0.000	0.000	0.000	0.000
517	A	582	ASN	0	-0.030	-0.016	38.200	0.003	0.003	0.000	0.000	0.000	0.000
518	A	583	MET	0	-0.033	0.039	39.007	0.003	0.003	0.000	0.000	0.000	0.000
519	A	584	ASN	0	-0.018	0.006	39.187	0.000	0.000	0.000	0.000	0.000	0.000
520	A	585	ILE	0	0.061	0.031	38.083	0.003	0.003	0.000	0.000	0.000	0.000
521	A	586	LEU	0	0.006	0.010	37.573	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	587	VAL	0	-0.020	-0.026	36.144	0.002	0.002	0.000	0.000	0.000	0.000
523	A	588	LYS	1	0.878	0.967	37.109	0.047	0.047	0.000	0.000	0.000	0.000
524	A	589	VAL	0	0.042	-0.011	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	590	ILE	0	-0.070	0.010	39.677	0.001	0.001	0.000	0.000	0.000	0.000
526	A	591	NME	0	-0.001	0.017	39.580	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ACE )