FMO DATABASE

FMODB ID: 828GY

Calculation Name: 3TJ1-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TJ1

Chain ID: A

ChEMBL ID:

UniProt ID: P36070

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:

Apendix: None

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	489
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9345029.796208
FMO2-HF: Nuclear repulsion	9145541.083944
FMO2-HF: Total energy	-199488.712264
FMO2-MP2: Total energy	-200069.345843

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:45:ACE )

Summations of interaction energy for fragment #1(A:45: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.
0.049	1.226	-0.004	-0.633	-0.54	-0.001

Interaction energy analysis for fragmet #1(A:45:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.005

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	47	PHE	0	0.000	0.012	3.833	0.612	1.792	-0.004	-0.623	-0.553	-0.001
4	A	48	SER	0	0.024	0.011	5.306	0.457	0.457	0.000	0.000	0.000	0.000
5	A	49	ALA	0	0.032	0.006	7.950	0.060	0.060	0.000	0.000	0.000	0.000
6	A	50	ALA	0	0.048	0.017	10.416	0.002	0.002	0.000	0.000	0.000	0.000
7	A	51	MET	0	-0.021	0.011	9.284	0.040	0.040	0.000	0.000	0.000	0.000
8	A	52	TYR	0	0.068	0.028	7.879	0.000	0.000	0.000	0.000	0.000	0.000
9	A	53	SER	0	0.016	0.002	10.332	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	54	ARG	1	0.925	0.930	13.919	0.151	0.151	0.000	0.000	0.000	0.000
11	A	55	PHE	0	0.015	0.019	10.960	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	56	VAL	0	0.029	0.020	12.684	0.009	0.009	0.000	0.000	0.000	0.000
13	A	57	LYS	1	0.929	0.955	15.075	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	58	SER	0	0.018	0.015	17.148	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	59	ALA	0	0.031	0.026	15.987	0.000	0.000	0.000	0.000	0.000	0.000
16	A	60	LEU	0	-0.029	-0.026	18.080	0.005	0.005	0.000	0.000	0.000	0.000
17	A	61	ASP	-1	-0.881	-0.934	20.990	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	62	ASP	-1	-0.969	-0.997	20.080	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	63	LEU	0	-0.022	-0.005	21.868	0.002	0.002	0.000	0.000	0.000	0.000
20	A	64	ASP	-1	-0.890	-0.958	23.616	0.014	0.014	0.000	0.000	0.000	0.000
21	A	65	LYS	1	0.834	0.928	24.103	0.032	0.032	0.000	0.000	0.000	0.000
22	A	66	ASN	0	-0.060	-0.048	27.058	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	67	ASP	-1	-0.813	-0.884	21.422	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	68	SER	0	0.012	-0.017	21.675	0.003	0.003	0.000	0.000	0.000	0.000
25	A	69	THR	0	-0.032	0.006	19.336	0.011	0.011	0.000	0.000	0.000	0.000
26	A	70	GLN	0	0.087	0.039	14.184	0.002	0.002	0.000	0.000	0.000	0.000
27	A	71	ILE	0	0.020	0.000	15.464	0.019	0.019	0.000	0.000	0.000	0.000
28	A	72	GLY	0	0.033	0.016	16.774	0.025	0.025	0.000	0.000	0.000	0.000
29	A	73	ILE	0	-0.014	-0.001	12.041	0.018	0.018	0.000	0.000	0.000	0.000
30	A	74	ILE	0	-0.033	-0.018	12.209	0.037	0.037	0.000	0.000	0.000	0.000
31	A	75	ALA	0	-0.016	-0.023	13.353	0.046	0.046	0.000	0.000	0.000	0.000
32	A	76	ASN	0	0.026	0.008	15.032	0.021	0.021	0.000	0.000	0.000	0.000
33	A	77	GLN	0	-0.017	0.000	6.598	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	78	VAL	0	-0.051	-0.047	11.777	0.077	0.077	0.000	0.000	0.000	0.000
35	A	79	ALA	0	0.017	0.018	13.811	0.009	0.009	0.000	0.000	0.000	0.000
36	A	80	LEU	0	-0.045	-0.009	11.521	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	81	PRO	0	-0.013	-0.008	15.056	0.022	0.022	0.000	0.000	0.000	0.000
38	A	82	SER	0	-0.070	-0.044	14.806	0.041	0.041	0.000	0.000	0.000	0.000
39	A	83	LYS	1	0.961	0.970	14.753	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	84	ASN	0	-0.052	-0.008	11.919	0.037	0.037	0.000	0.000	0.000	0.000
41	A	85	PRO	0	0.042	0.016	9.124	0.050	0.050	0.000	0.000	0.000	0.000
42	A	86	GLU	-1	-0.937	-0.977	7.500	0.389	0.389	0.000	0.000	0.000	0.000
43	A	87	ARG	1	0.874	0.952	8.119	-0.378	-0.378	0.000	0.000	0.000	0.000
44	A	88	ILE	0	-0.070	-0.020	7.657	0.236	0.236	0.000	0.000	0.000	0.000
45	A	89	ASN	0	0.024	0.011	4.504	-0.495	-0.498	0.000	-0.010	0.013	0.000
46	A	90	ASP	-1	-0.814	-0.934	8.183	0.515	0.515	0.000	0.000	0.000	0.000
47	A	91	LYS	1	0.916	0.970	7.041	-0.707	-0.707	0.000	0.000	0.000	0.000
48	A	92	ASN	0	0.017	-0.009	5.112	-0.340	-0.340	0.000	0.000	0.000	0.000
49	A	93	LEU	0	0.047	0.028	9.263	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	94	ASN	0	0.019	-0.011	12.133	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	95	ILE	0	-0.047	-0.011	10.219	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	96	LEU	0	0.016	0.014	13.186	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	97	LEU	0	0.032	0.016	14.881	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	98	ASP	-1	-0.820	-0.885	17.430	0.161	0.161	0.000	0.000	0.000	0.000
55	A	99	ILE	0	-0.037	-0.017	15.937	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	100	LEU	0	-0.007	0.021	17.990	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	101	SER	0	-0.032	-0.057	20.966	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	102	SER	0	-0.118	-0.066	22.534	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	103	ASN	0	0.011	-0.006	24.332	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	104	ILE	0	0.045	0.035	24.436	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	105	ASN	0	-0.024	-0.036	26.295	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	106	ARG	1	0.861	0.952	22.604	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	107	ILE	0	-0.034	-0.031	21.813	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	108	GLU	-1	-0.872	-0.922	25.276	0.042	0.042	0.000	0.000	0.000	0.000
65	A	109	SER	0	-0.027	0.007	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	110	SER	0	0.032	0.004	28.281	0.004	0.004	0.000	0.000	0.000	0.000
67	A	111	ARG	1	0.895	0.955	25.957	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	112	GLY	0	0.016	0.013	23.608	0.001	0.001	0.000	0.000	0.000	0.000
69	A	113	THR	0	-0.032	-0.021	24.053	0.009	0.009	0.000	0.000	0.000	0.000
70	A	114	PHE	0	0.031	0.026	18.993	0.007	0.007	0.000	0.000	0.000	0.000
71	A	115	LEU	0	0.032	0.023	17.020	0.012	0.012	0.000	0.000	0.000	0.000
72	A	116	ILE	0	0.018	0.011	20.093	0.020	0.020	0.000	0.000	0.000	0.000
73	A	117	GLN	0	0.017	-0.003	22.724	0.008	0.008	0.000	0.000	0.000	0.000
74	A	118	SER	0	-0.032	-0.025	17.971	0.006	0.006	0.000	0.000	0.000	0.000
75	A	119	ILE	0	-0.015	0.000	17.631	0.022	0.022	0.000	0.000	0.000	0.000
76	A	120	ILE	0	-0.001	0.016	19.606	0.010	0.010	0.000	0.000	0.000	0.000
77	A	121	ASN	0	-0.044	-0.022	21.982	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	122	PHE	0	0.020	0.031	13.816	0.008	0.008	0.000	0.000	0.000	0.000
79	A	123	GLU	-1	-0.838	-0.942	18.388	0.191	0.191	0.000	0.000	0.000	0.000
80	A	124	LYS	1	0.927	0.969	18.592	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	125	TRP	0	0.078	0.048	19.183	0.022	0.022	0.000	0.000	0.000	0.000
82	A	126	TRP	0	0.036	0.002	20.260	0.010	0.010	0.000	0.000	0.000	0.000
83	A	127	GLU	-1	-0.984	-0.999	20.074	0.197	0.197	0.000	0.000	0.000	0.000
84	A	128	LEU	0	-0.032	0.007	15.338	0.029	0.029	0.000	0.000	0.000	0.000
85	A	129	PRO	0	0.038	0.017	14.682	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	130	PRO	0	0.023	0.006	17.994	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	131	HIS	0	0.028	0.004	17.477	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	132	THR	0	0.003	0.003	14.313	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	133	LEU	0	0.014	0.013	17.016	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	134	SER	0	-0.026	-0.014	20.270	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	135	LYS	1	0.852	0.939	16.688	-0.226	-0.226	0.000	0.000	0.000	0.000
92	A	136	TYR	0	-0.017	-0.012	18.638	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	137	ILE	0	0.012	-0.003	20.604	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	138	TYR	0	-0.016	-0.008	23.383	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	139	PHE	0	0.043	0.022	21.194	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	140	ILE	0	0.017	0.006	23.254	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	141	LYS	1	0.907	0.950	25.630	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	142	ILE	0	0.019	0.024	26.074	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	143	LEU	0	0.006	-0.006	25.078	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	144	CYS	0	-0.046	-0.022	27.740	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	145	SER	0	-0.022	-0.018	30.888	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	146	SER	0	-0.028	-0.009	30.486	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	147	ILE	0	-0.024	-0.008	28.805	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	148	PRO	0	0.050	0.018	31.835	0.004	0.004	0.000	0.000	0.000	0.000
105	A	149	LYS	1	0.946	0.975	30.898	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	150	TRP	0	0.059	0.021	27.690	0.001	0.001	0.000	0.000	0.000	0.000
107	A	151	TRP	0	0.054	0.024	30.249	0.008	0.008	0.000	0.000	0.000	0.000
108	A	152	GLN	0	0.009	0.040	32.343	0.002	0.002	0.000	0.000	0.000	0.000
109	A	153	ASP	-1	-0.880	-0.936	28.838	0.069	0.069	0.000	0.000	0.000	0.000
110	A	154	VAL	0	0.003	-0.009	26.902	0.005	0.005	0.000	0.000	0.000	0.000
111	A	155	SER	0	-0.013	-0.042	29.038	0.003	0.003	0.000	0.000	0.000	0.000
112	A	156	MET	0	0.006	0.017	31.429	0.000	0.000	0.000	0.000	0.000	0.000
113	A	157	ILE	0	0.037	0.028	25.361	0.000	0.000	0.000	0.000	0.000	0.000
114	A	158	LEU	0	-0.051	0.001	28.453	0.003	0.003	0.000	0.000	0.000	0.000
115	A	159	VAL	0	0.029	0.016	30.448	0.000	0.000	0.000	0.000	0.000	0.000
116	A	160	SER	0	-0.066	-0.033	29.969	0.000	0.000	0.000	0.000	0.000	0.000
117	A	161	CYS	0	-0.041	-0.026	27.945	0.006	0.006	0.000	0.000	0.000	0.000
118	A	162	PHE	0	0.027	0.008	30.532	0.001	0.001	0.000	0.000	0.000	0.000
119	A	163	ILE	0	0.011	0.023	30.864	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	164	LEU	0	-0.048	-0.019	27.528	0.000	0.000	0.000	0.000	0.000	0.000
121	A	165	PRO	0	-0.033	-0.018	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	166	ILE	0	0.104	0.050	32.347	0.006	0.006	0.000	0.000	0.000	0.000
123	A	167	LYS	1	0.923	0.952	31.488	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	168	GLN	0	-0.010	-0.018	27.743	0.007	0.007	0.000	0.000	0.000	0.000
125	A	169	THR	0	0.025	0.013	28.367	0.007	0.007	0.000	0.000	0.000	0.000
126	A	170	VAL	0	-0.043	-0.017	30.307	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	171	CYS	0	0.097	0.043	26.587	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	172	HIS	0	0.013	0.005	26.700	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	173	HIS	0	-0.024	-0.010	30.271	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	174	ASP	-1	-0.923	-0.944	30.883	0.090	0.090	0.000	0.000	0.000	0.000
131	A	175	MET	0	-0.070	-0.032	28.649	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	176	LEU	0	0.025	0.011	31.554	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	177	LYS	1	0.969	0.998	34.606	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	178	TYR	0	-0.083	-0.043	33.201	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	179	PHE	0	0.058	-0.004	30.316	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	180	LEU	0	-0.007	0.015	35.675	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	181	ARG	1	0.911	0.969	38.563	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	182	MET	0	-0.024	-0.013	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	183	ILE	0	-0.009	0.000	35.206	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	184	PRO	0	0.055	0.046	39.407	0.001	0.001	0.000	0.000	0.000	0.000
141	A	185	SER	0	0.010	-0.003	41.997	0.000	0.000	0.000	0.000	0.000	0.000
142	A	186	SER	0	-0.042	-0.040	37.950	0.000	0.000	0.000	0.000	0.000	0.000
143	A	187	MET	0	0.029	0.010	39.988	0.001	0.001	0.000	0.000	0.000	0.000
144	A	188	GLY	0	0.025	0.033	42.257	0.000	0.000	0.000	0.000	0.000	0.000
145	A	189	PHE	0	0.038	0.007	36.238	0.000	0.000	0.000	0.000	0.000	0.000
146	A	190	ILE	0	0.011	0.016	36.528	0.002	0.002	0.000	0.000	0.000	0.000
147	A	191	ASP	-1	-0.852	-0.928	39.129	0.044	0.044	0.000	0.000	0.000	0.000
148	A	192	THR	0	-0.054	-0.041	40.454	0.000	0.000	0.000	0.000	0.000	0.000
149	A	193	TYR	0	-0.033	-0.043	34.887	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	194	LEU	0	0.017	0.012	38.405	0.002	0.002	0.000	0.000	0.000	0.000
151	A	195	ALA	0	0.031	0.034	40.169	0.000	0.000	0.000	0.000	0.000	0.000
152	A	196	LYS	1	0.861	0.936	35.037	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	197	PHE	0	-0.031	-0.038	33.316	0.001	0.001	0.000	0.000	0.000	0.000
154	A	198	PHE	0	0.008	0.018	37.406	0.002	0.002	0.000	0.000	0.000	0.000
155	A	199	PRO	0	-0.036	-0.013	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	200	ASN	0	0.025	0.007	39.457	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	201	LYS	1	1.046	1.024	42.054	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	202	ASN	0	0.056	0.021	42.871	0.001	0.001	0.000	0.000	0.000	0.000
159	A	203	ASP	-1	-0.854	-0.921	36.907	0.064	0.064	0.000	0.000	0.000	0.000
160	A	204	THR	0	-0.026	-0.021	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	205	ARG	1	1.072	1.025	38.796	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	206	ARG	1	0.907	0.967	31.168	-0.091	-0.091	0.000	0.000	0.000	0.000
163	A	207	LYS	1	0.919	0.964	32.774	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	208	LEU	0	0.018	0.017	36.796	0.001	0.001	0.000	0.000	0.000	0.000
165	A	209	VAL	0	0.017	0.003	39.330	0.000	0.000	0.000	0.000	0.000	0.000
166	A	210	ASN	0	-0.033	-0.030	34.426	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	211	TYR	0	-0.001	-0.014	36.347	0.002	0.002	0.000	0.000	0.000	0.000
168	A	212	THR	0	-0.012	-0.001	38.388	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	213	SER	0	0.027	0.015	38.572	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	214	ASN	0	-0.019	0.008	34.442	0.002	0.002	0.000	0.000	0.000	0.000
171	A	215	LEU	0	0.030	0.025	38.135	0.000	0.000	0.000	0.000	0.000	0.000
172	A	216	LEU	0	0.021	0.018	40.992	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	217	LYS	1	0.912	0.969	34.658	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	218	LEU	0	-0.017	-0.025	38.383	0.000	0.000	0.000	0.000	0.000	0.000
175	A	219	ARG	1	0.929	0.971	40.242	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	220	GLY	0	0.000	0.015	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	221	TYR	0	-0.101	-0.090	36.705	0.000	0.000	0.000	0.000	0.000	0.000
178	A	222	CYS	0	-0.070	-0.020	41.816	0.000	0.000	0.000	0.000	0.000	0.000
179	A	223	SER	0	0.071	0.039	43.819	0.000	0.000	0.000	0.000	0.000	0.000
180	A	224	GLU	-1	-0.896	-0.957	45.782	0.042	0.042	0.000	0.000	0.000	0.000
181	A	225	LEU	0	0.021	0.000	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	226	GLY	0	-0.006	-0.006	46.065	0.000	0.000	0.000	0.000	0.000	0.000
183	A	227	PHE	0	-0.003	-0.006	48.027	0.000	0.000	0.000	0.000	0.000	0.000
184	A	228	GLN	0	0.072	0.043	46.699	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	229	ILE	0	-0.020	0.002	43.280	0.001	0.001	0.000	0.000	0.000	0.000
186	A	230	TRP	0	0.031	0.006	46.136	0.001	0.001	0.000	0.000	0.000	0.000
187	A	231	SER	0	-0.023	-0.024	49.316	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	232	LEU	0	0.004	0.020	42.914	0.000	0.000	0.000	0.000	0.000	0.000
189	A	233	LEU	0	-0.021	-0.017	44.621	0.000	0.000	0.000	0.000	0.000	0.000
190	A	234	ILE	0	-0.003	0.004	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.882	-0.945	49.716	0.034	0.034	0.000	0.000	0.000	0.000
192	A	236	LYS	1	0.893	0.953	43.962	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	237	ILE	0	0.005	-0.010	48.317	0.000	0.000	0.000	0.000	0.000	0.000
194	A	238	ILE	0	0.015	0.003	50.214	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	239	SER	0	-0.039	-0.007	49.492	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	240	ILE	0	-0.037	-0.022	46.446	0.000	0.000	0.000	0.000	0.000	0.000
197	A	241	ASP	-1	-0.780	-0.882	50.618	0.030	0.030	0.000	0.000	0.000	0.000
198	A	242	VAL	0	-0.009	-0.006	54.208	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	243	GLU	-1	-0.971	-0.970	50.963	0.029	0.029	0.000	0.000	0.000	0.000
200	A	244	LEU	0	-0.012	-0.011	52.561	0.000	0.000	0.000	0.000	0.000	0.000
201	A	245	GLN	0	0.048	0.014	54.416	0.000	0.000	0.000	0.000	0.000	0.000
202	A	246	ASN	0	0.048	0.018	56.478	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	247	GLU	-1	-0.854	-0.958	52.022	0.031	0.031	0.000	0.000	0.000	0.000
204	A	248	LEU	0	-0.132	-0.062	56.549	0.000	0.000	0.000	0.000	0.000	0.000
205	A	249	ASP	-1	-0.937	-0.969	59.110	0.021	0.021	0.000	0.000	0.000	0.000
206	A	250	GLU	-1	-0.974	-0.974	56.040	0.024	0.024	0.000	0.000	0.000	0.000
207	A	251	LEU	0	-0.098	-0.046	57.767	0.000	0.000	0.000	0.000	0.000	0.000
208	A	252	ASP	-1	-0.984	-1.001	61.105	0.020	0.020	0.000	0.000	0.000	0.000
209	A	253	NME	0	0.000	0.025	64.496	0.000	0.000	0.000	0.000	0.000	0.000
210	A	321	ACE	0	0.078	0.034	58.090	0.000	0.000	0.000	0.000	0.000	0.000
211	A	322	THR	0	-0.021	-0.014	51.696	0.001	0.001	0.000	0.000	0.000	0.000
212	A	323	GLN	0	0.009	0.006	54.118	0.001	0.001	0.000	0.000	0.000	0.000
213	A	324	GLY	0	0.020	0.010	49.884	0.001	0.001	0.000	0.000	0.000	0.000
214	A	325	ILE	0	0.091	0.052	49.308	0.002	0.002	0.000	0.000	0.000	0.000
215	A	326	LYS	1	0.926	0.955	49.608	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	327	GLU	-1	-0.990	-0.998	44.972	0.042	0.042	0.000	0.000	0.000	0.000
217	A	328	LEU	0	0.020	0.006	46.935	0.002	0.002	0.000	0.000	0.000	0.000
218	A	329	SER	0	0.001	0.019	49.050	0.001	0.001	0.000	0.000	0.000	0.000
219	A	330	THR	0	-0.024	-0.027	46.358	0.002	0.002	0.000	0.000	0.000	0.000
220	A	331	LYS	1	0.813	0.904	42.753	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	332	LEU	0	0.031	0.023	46.245	0.001	0.001	0.000	0.000	0.000	0.000
222	A	333	ASP	-1	-0.775	-0.868	49.310	0.039	0.039	0.000	0.000	0.000	0.000
223	A	334	SER	0	-0.066	-0.041	44.311	0.001	0.001	0.000	0.000	0.000	0.000
224	A	335	ILE	0	-0.027	-0.005	44.418	0.002	0.002	0.000	0.000	0.000	0.000
225	A	336	LEU	0	0.027	0.018	46.574	0.000	0.000	0.000	0.000	0.000	0.000
226	A	337	THR	0	0.004	-0.007	48.557	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	338	LEU	0	-0.038	0.003	42.524	0.000	0.000	0.000	0.000	0.000	0.000
228	A	339	VAL	0	-0.003	-0.016	46.930	0.000	0.000	0.000	0.000	0.000	0.000
229	A	340	SER	0	0.008	-0.007	48.784	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	341	THR	0	-0.004	0.009	47.981	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	342	HIS	0	0.037	0.024	45.222	0.001	0.001	0.000	0.000	0.000	0.000
232	A	343	VAL	0	-0.034	-0.025	48.499	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	344	GLU	-1	-0.894	-0.948	51.923	0.034	0.034	0.000	0.000	0.000	0.000
234	A	345	GLU	-1	-0.978	-0.981	46.983	0.047	0.047	0.000	0.000	0.000	0.000
235	A	346	GLN	0	-0.009	-0.018	48.021	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	347	VAL	0	-0.067	-0.007	51.795	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	348	THR	0	0.049	0.030	54.891	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	349	PRO	0	0.044	0.003	56.925	0.000	0.000	0.000	0.000	0.000	0.000
239	A	350	GLU	-1	-0.902	-0.950	56.333	0.032	0.032	0.000	0.000	0.000	0.000
240	A	351	SER	0	-0.052	-0.061	53.997	0.000	0.000	0.000	0.000	0.000	0.000
241	A	352	LEU	0	-0.080	-0.033	56.273	0.000	0.000	0.000	0.000	0.000	0.000
242	A	353	GLU	-1	-0.936	-0.955	59.376	0.026	0.026	0.000	0.000	0.000	0.000
243	A	354	SER	0	-0.063	-0.043	58.707	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	355	GLY	0	0.046	0.026	55.049	0.001	0.001	0.000	0.000	0.000	0.000
245	A	356	GLU	-1	-0.997	-1.004	49.996	0.039	0.039	0.000	0.000	0.000	0.000
246	A	357	GLY	0	0.108	0.061	53.528	0.000	0.000	0.000	0.000	0.000	0.000
247	A	358	VAL	0	0.015	0.012	55.362	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	359	GLY	0	-0.021	-0.017	54.765	0.000	0.000	0.000	0.000	0.000	0.000
249	A	360	VAL	0	-0.041	-0.019	51.534	0.000	0.000	0.000	0.000	0.000	0.000
250	A	361	PHE	0	0.080	0.039	54.099	0.000	0.000	0.000	0.000	0.000	0.000
251	A	362	ASN	0	0.055	0.024	57.673	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	363	THR	0	-0.074	-0.022	53.009	0.000	0.000	0.000	0.000	0.000	0.000
253	A	364	LEU	0	0.067	0.028	52.673	0.000	0.000	0.000	0.000	0.000	0.000
254	A	365	THR	0	0.012	0.000	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	366	THR	0	-0.055	-0.030	57.857	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	367	LEU	0	-0.034	-0.020	52.886	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	368	PHE	0	0.034	0.027	57.185	0.000	0.000	0.000	0.000	0.000	0.000
258	A	369	LYS	1	0.963	0.977	59.779	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	370	THR	0	-0.050	-0.025	58.386	0.000	0.000	0.000	0.000	0.000	0.000
260	A	371	HIS	1	0.816	0.910	54.168	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	372	VAL	0	0.039	0.024	57.159	0.000	0.000	0.000	0.000	0.000	0.000
262	A	373	LEU	0	-0.003	0.027	59.517	0.000	0.000	0.000	0.000	0.000	0.000
263	A	374	PRO	0	-0.059	-0.039	61.490	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	375	THR	0	-0.053	-0.021	57.908	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	376	TYR	0	-0.015	-0.019	60.927	0.001	0.001	0.000	0.000	0.000	0.000
266	A	377	TYR	0	0.031	0.001	62.164	0.000	0.000	0.000	0.000	0.000	0.000
267	A	378	THR	0	0.016	0.029	58.097	0.000	0.000	0.000	0.000	0.000	0.000
268	A	379	ARG	1	0.907	0.985	58.354	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	380	SER	0	-0.002	-0.032	55.108	0.000	0.000	0.000	0.000	0.000	0.000
270	A	381	ILE	0	0.007	0.014	53.234	0.000	0.000	0.000	0.000	0.000	0.000
271	A	382	GLN	0	-0.003	-0.013	56.048	0.001	0.001	0.000	0.000	0.000	0.000
272	A	383	TYR	0	0.002	-0.021	57.328	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	384	ILE	0	0.015	0.023	52.454	0.000	0.000	0.000	0.000	0.000	0.000
274	A	385	MET	0	-0.021	-0.006	56.188	0.000	0.000	0.000	0.000	0.000	0.000
275	A	386	PHE	0	-0.015	0.013	59.591	0.000	0.000	0.000	0.000	0.000	0.000
276	A	387	HIS	0	0.013	-0.007	55.011	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	388	VAL	0	0.030	0.018	56.752	0.000	0.000	0.000	0.000	0.000	0.000
278	A	389	SER	0	-0.055	-0.047	58.562	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	390	GLN	0	-0.050	-0.042	62.061	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	391	GLN	0	-0.020	0.012	57.522	0.000	0.000	0.000	0.000	0.000	0.000
281	A	392	GLN	0	0.026	0.007	60.912	0.000	0.000	0.000	0.000	0.000	0.000
282	A	393	LEU	0	0.001	0.013	63.893	0.000	0.000	0.000	0.000	0.000	0.000
283	A	394	GLU	-1	-0.794	-0.920	65.454	0.024	0.024	0.000	0.000	0.000	0.000
284	A	395	LEU	0	-0.013	0.017	60.230	0.000	0.000	0.000	0.000	0.000	0.000
285	A	396	MET	0	-0.032	-0.004	64.377	0.000	0.000	0.000	0.000	0.000	0.000
286	A	397	ASP	-1	-0.888	-0.928	66.709	0.020	0.020	0.000	0.000	0.000	0.000
287	A	398	SER	0	-0.038	-0.040	65.337	0.000	0.000	0.000	0.000	0.000	0.000
288	A	399	PHE	0	-0.013	-0.003	64.005	0.000	0.000	0.000	0.000	0.000	0.000
289	A	400	LEU	0	0.009	0.002	66.501	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	401	VAL	0	0.038	0.018	69.889	0.000	0.000	0.000	0.000	0.000	0.000
291	A	402	THR	0	-0.031	-0.010	65.588	0.000	0.000	0.000	0.000	0.000	0.000
292	A	403	LEU	0	-0.032	-0.022	66.758	0.000	0.000	0.000	0.000	0.000	0.000
293	A	404	ILE	0	-0.037	0.002	69.944	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	405	ASP	-1	-0.882	-0.939	71.160	0.018	0.018	0.000	0.000	0.000	0.000
295	A	406	ILE	0	-0.067	-0.045	66.942	0.000	0.000	0.000	0.000	0.000	0.000
296	A	407	SER	0	-0.049	-0.049	71.416	0.000	0.000	0.000	0.000	0.000	0.000
297	A	408	PHE	0	-0.057	-0.032	74.009	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	409	ALA	0	0.034	0.042	73.986	0.000	0.000	0.000	0.000	0.000	0.000
299	A	410	VAL	0	-0.019	-0.029	75.980	0.000	0.000	0.000	0.000	0.000	0.000
300	A	411	ASN	0	0.012	-0.007	75.074	0.000	0.000	0.000	0.000	0.000	0.000
301	A	412	GLU	-1	-0.845	-0.900	70.183	0.019	0.019	0.000	0.000	0.000	0.000
302	A	413	ALA	0	0.027	0.009	71.938	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	414	ALA	0	0.010	-0.016	73.744	0.000	0.000	0.000	0.000	0.000	0.000
304	A	415	GLU	-1	-0.933	-0.964	70.671	0.018	0.018	0.000	0.000	0.000	0.000
305	A	416	LYS	1	0.902	0.956	66.647	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	417	LYS	1	0.941	1.005	70.697	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	418	ILE	0	-0.002	-0.009	73.456	0.000	0.000	0.000	0.000	0.000	0.000
308	A	419	LYS	1	0.893	0.964	65.731	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	420	SER	0	-0.002	-0.023	69.288	0.001	0.001	0.000	0.000	0.000	0.000
310	A	421	LEU	0	-0.004	0.003	70.300	0.000	0.000	0.000	0.000	0.000	0.000
311	A	422	GLN	0	-0.030	-0.019	70.432	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	423	TYR	0	0.009	-0.016	62.912	0.001	0.001	0.000	0.000	0.000	0.000
313	A	424	LEU	0	-0.031	-0.003	68.709	0.000	0.000	0.000	0.000	0.000	0.000
314	A	425	GLY	0	0.046	0.012	71.340	0.000	0.000	0.000	0.000	0.000	0.000
315	A	426	SER	0	-0.006	-0.004	68.290	0.000	0.000	0.000	0.000	0.000	0.000
316	A	427	TYR	0	0.026	0.004	64.813	0.000	0.000	0.000	0.000	0.000	0.000
317	A	428	ILE	0	0.027	0.017	68.661	0.000	0.000	0.000	0.000	0.000	0.000
318	A	429	ALA	0	-0.033	-0.001	71.532	0.000	0.000	0.000	0.000	0.000	0.000
319	A	430	ARG	1	0.853	0.944	66.741	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	431	ALA	0	0.028	0.007	66.145	0.001	0.001	0.000	0.000	0.000	0.000
321	A	432	LYS	1	0.832	0.918	65.644	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	433	LYS	1	0.799	0.892	61.662	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	434	LEU	0	-0.036	-0.001	67.246	0.000	0.000	0.000	0.000	0.000	0.000
324	A	435	SER	0	0.045	0.022	70.267	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	436	ARG	1	0.870	0.917	73.341	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	437	THR	0	-0.008	-0.006	76.216	0.000	0.000	0.000	0.000	0.000	0.000
327	A	438	GLN	0	0.076	0.043	69.572	0.000	0.000	0.000	0.000	0.000	0.000
328	A	439	ILE	0	-0.023	-0.010	73.226	0.000	0.000	0.000	0.000	0.000	0.000
329	A	440	ILE	0	0.011	-0.008	76.048	0.000	0.000	0.000	0.000	0.000	0.000
330	A	441	PHE	0	0.025	0.033	74.316	0.000	0.000	0.000	0.000	0.000	0.000
331	A	442	VAL	0	0.028	0.011	73.986	0.000	0.000	0.000	0.000	0.000	0.000
332	A	443	ALA	0	-0.008	-0.004	77.347	0.000	0.000	0.000	0.000	0.000	0.000
333	A	444	SER	0	0.044	0.009	80.521	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	445	TYR	0	-0.040	-0.007	78.987	0.000	0.000	0.000	0.000	0.000	0.000
335	A	446	LEU	0	-0.007	-0.012	77.356	0.000	0.000	0.000	0.000	0.000	0.000
336	A	447	THR	0	-0.020	-0.015	81.390	0.000	0.000	0.000	0.000	0.000	0.000
337	A	448	SER	0	-0.024	-0.001	84.015	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	449	TRP	0	0.009	-0.005	82.086	0.000	0.000	0.000	0.000	0.000	0.000
339	A	450	LEU	0	-0.034	-0.031	82.833	0.000	0.000	0.000	0.000	0.000	0.000
340	A	451	ASN	0	0.029	0.000	86.061	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	452	ARG	1	0.954	0.993	84.005	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	453	TYR	0	-0.010	0.011	84.373	0.000	0.000	0.000	0.000	0.000	0.000
343	A	454	VAL	0	-0.009	-0.017	88.431	0.000	0.000	0.000	0.000	0.000	0.000
344	A	455	ILE	0	-0.041	-0.015	91.525	0.000	0.000	0.000	0.000	0.000	0.000
345	A	456	GLU	-1	-0.938	-0.983	89.458	0.012	0.012	0.000	0.000	0.000	0.000
346	A	457	ARG	1	0.873	0.928	85.496	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	458	GLU	-1	-0.870	-0.923	91.925	0.011	0.011	0.000	0.000	0.000	0.000
348	A	459	GLU	-1	-0.967	-0.984	93.846	0.010	0.010	0.000	0.000	0.000	0.000
349	A	460	GLU	-1	-0.810	-0.901	90.513	0.011	0.011	0.000	0.000	0.000	0.000
350	A	461	VAL	0	-0.059	-0.020	91.561	0.000	0.000	0.000	0.000	0.000	0.000
351	A	462	ASP	-1	-0.861	-0.920	93.766	0.010	0.010	0.000	0.000	0.000	0.000
352	A	463	GLN	0	-0.025	-0.002	95.117	0.000	0.000	0.000	0.000	0.000	0.000
353	A	464	ARG	1	0.953	0.966	91.897	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	465	GLY	0	-0.002	-0.004	90.741	0.000	0.000	0.000	0.000	0.000	0.000
355	A	466	GLY	0	0.054	0.035	88.835	0.000	0.000	0.000	0.000	0.000	0.000
356	A	467	MET	0	-0.002	-0.009	87.262	0.000	0.000	0.000	0.000	0.000	0.000
357	A	468	GLU	-1	-0.872	-0.934	82.755	0.012	0.012	0.000	0.000	0.000	0.000
358	A	469	ARG	1	0.793	0.879	83.212	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	470	PHE	0	0.036	0.018	84.731	0.000	0.000	0.000	0.000	0.000	0.000
360	A	471	LYS	1	0.954	0.989	76.801	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	472	HIS	0	-0.052	-0.038	77.642	0.000	0.000	0.000	0.000	0.000	0.000
362	A	473	PHE	0	0.029	0.019	80.474	0.000	0.000	0.000	0.000	0.000	0.000
363	A	474	TYR	0	-0.026	-0.041	81.473	0.000	0.000	0.000	0.000	0.000	0.000
364	A	475	ALA	0	0.009	-0.001	76.724	0.000	0.000	0.000	0.000	0.000	0.000
365	A	476	ALA	0	0.025	0.015	77.981	0.000	0.000	0.000	0.000	0.000	0.000
366	A	477	PHE	0	0.018	-0.005	79.579	0.000	0.000	0.000	0.000	0.000	0.000
367	A	478	GLN	0	0.034	0.009	75.173	0.000	0.000	0.000	0.000	0.000	0.000
368	A	479	ALA	0	-0.013	-0.004	75.787	0.000	0.000	0.000	0.000	0.000	0.000
369	A	480	LEU	0	0.005	0.006	76.899	0.000	0.000	0.000	0.000	0.000	0.000
370	A	481	CYS	0	-0.026	-0.008	79.673	0.000	0.000	0.000	0.000	0.000	0.000
371	A	482	TYR	0	0.013	0.003	71.409	0.000	0.000	0.000	0.000	0.000	0.000
372	A	483	ILE	0	0.017	0.009	74.996	0.000	0.000	0.000	0.000	0.000	0.000
373	A	484	PHE	0	0.015	0.009	76.804	0.000	0.000	0.000	0.000	0.000	0.000
374	A	485	CYS	0	-0.062	-0.027	77.394	0.000	0.000	0.000	0.000	0.000	0.000
375	A	486	PHE	0	-0.001	-0.011	71.103	0.000	0.000	0.000	0.000	0.000	0.000
376	A	487	ARG	1	0.834	0.910	70.911	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	488	HIS	1	0.915	0.979	77.774	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	489	ASN	0	0.031	0.006	77.188	0.000	0.000	0.000	0.000	0.000	0.000
379	A	490	ILE	0	-0.009	-0.003	76.606	0.000	0.000	0.000	0.000	0.000	0.000
380	A	491	PHE	0	0.002	-0.014	79.172	0.000	0.000	0.000	0.000	0.000	0.000
381	A	492	ARG	1	0.927	1.000	83.375	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	493	ASP	-1	-0.840	-0.930	85.129	0.014	0.014	0.000	0.000	0.000	0.000
383	A	494	THR	0	-0.062	-0.039	86.169	0.000	0.000	0.000	0.000	0.000	0.000
384	A	495	ASP	-1	-0.921	-0.939	88.204	0.012	0.012	0.000	0.000	0.000	0.000
385	A	496	GLY	0	-0.046	-0.016	89.793	0.000	0.000	0.000	0.000	0.000	0.000
386	A	497	ASN	0	-0.034	-0.025	90.761	0.000	0.000	0.000	0.000	0.000	0.000
387	A	498	TRP	0	-0.030	-0.013	84.702	0.001	0.001	0.000	0.000	0.000	0.000
388	A	499	GLU	-1	-0.812	-0.920	83.956	0.014	0.014	0.000	0.000	0.000	0.000
389	A	500	CYS	0	-0.079	-0.052	84.674	0.000	0.000	0.000	0.000	0.000	0.000
390	A	501	GLU	-1	-0.862	-0.926	87.313	0.012	0.012	0.000	0.000	0.000	0.000
391	A	502	LEU	0	-0.023	-0.014	84.015	0.000	0.000	0.000	0.000	0.000	0.000
392	A	503	ASP	-1	-0.892	-0.938	88.464	0.012	0.012	0.000	0.000	0.000	0.000
393	A	504	LYS	1	0.913	0.971	91.528	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	505	PHE	0	-0.074	-0.051	85.759	0.000	0.000	0.000	0.000	0.000	0.000
395	A	506	PHE	0	0.049	0.008	83.495	0.000	0.000	0.000	0.000	0.000	0.000
396	A	507	GLN	0	0.068	0.042	89.182	0.000	0.000	0.000	0.000	0.000	0.000
397	A	508	ARG	1	0.970	0.988	91.913	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	509	MET	0	-0.030	0.002	87.126	0.000	0.000	0.000	0.000	0.000	0.000
399	A	510	VAL	0	-0.036	-0.019	88.550	0.000	0.000	0.000	0.000	0.000	0.000
400	A	511	ILE	0	-0.046	-0.021	90.739	0.000	0.000	0.000	0.000	0.000	0.000
401	A	512	SER	0	-0.041	-0.013	91.158	0.000	0.000	0.000	0.000	0.000	0.000
402	A	513	LYS	1	0.880	0.915	93.411	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	514	PHE	0	0.004	0.016	88.340	0.000	0.000	0.000	0.000	0.000	0.000
404	A	515	ASN	0	0.030	0.033	89.224	0.000	0.000	0.000	0.000	0.000	0.000
405	A	516	PRO	0	0.032	-0.003	85.345	0.000	0.000	0.000	0.000	0.000	0.000
406	A	517	LEU	0	-0.016	-0.017	84.940	0.000	0.000	0.000	0.000	0.000	0.000
407	A	518	LYS	1	0.802	0.915	85.390	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	519	PHE	0	-0.049	-0.046	83.717	0.000	0.000	0.000	0.000	0.000	0.000
409	A	520	CYS	0	-0.031	0.016	80.562	0.000	0.000	0.000	0.000	0.000	0.000
410	A	521	ASN	0	0.022	0.005	75.207	0.000	0.000	0.000	0.000	0.000	0.000
411	A	522	GLU	-1	-0.887	-0.944	78.705	0.014	0.014	0.000	0.000	0.000	0.000
412	A	523	ASN	0	0.009	-0.001	76.245	0.000	0.000	0.000	0.000	0.000	0.000
413	A	524	VAL	0	-0.003	0.011	76.028	0.000	0.000	0.000	0.000	0.000	0.000
414	A	525	MET	0	-0.013	0.008	78.751	0.000	0.000	0.000	0.000	0.000	0.000
415	A	526	LEU	0	0.063	0.031	81.840	0.000	0.000	0.000	0.000	0.000	0.000
416	A	527	MET	0	-0.078	-0.021	77.485	0.000	0.000	0.000	0.000	0.000	0.000
417	A	528	PHE	0	0.040	0.011	81.216	0.000	0.000	0.000	0.000	0.000	0.000
418	A	529	ALA	0	0.011	0.006	82.866	0.000	0.000	0.000	0.000	0.000	0.000
419	A	530	ARG	1	0.870	0.930	79.597	-0.015	-0.015	0.000	0.000	0.000	0.000
420	A	531	ILE	0	0.026	0.010	79.910	0.000	0.000	0.000	0.000	0.000	0.000
421	A	532	ALA	0	0.005	-0.006	84.511	0.000	0.000	0.000	0.000	0.000	0.000
422	A	533	GLN	0	0.019	0.016	87.110	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	534	GLN	0	-0.067	-0.035	84.761	0.000	0.000	0.000	0.000	0.000	0.000
424	A	535	GLU	-1	-0.925	-0.973	85.327	0.014	0.014	0.000	0.000	0.000	0.000
425	A	536	SER	0	-0.050	-0.026	88.613	0.000	0.000	0.000	0.000	0.000	0.000
426	A	537	VAL	0	-0.046	0.004	87.315	0.000	0.000	0.000	0.000	0.000	0.000
427	A	538	ALA	0	0.000	-0.018	89.324	0.000	0.000	0.000	0.000	0.000	0.000
428	A	539	TYR	0	-0.006	-0.004	90.911	0.000	0.000	0.000	0.000	0.000	0.000
429	A	540	CYS	0	0.000	-0.007	88.989	0.000	0.000	0.000	0.000	0.000	0.000
430	A	541	PHE	0	0.025	0.000	86.871	0.000	0.000	0.000	0.000	0.000	0.000
431	A	542	SER	0	0.028	0.035	91.625	0.000	0.000	0.000	0.000	0.000	0.000
432	A	543	ILE	0	0.039	0.024	91.549	0.000	0.000	0.000	0.000	0.000	0.000
433	A	544	ILE	0	-0.017	-0.013	87.142	0.000	0.000	0.000	0.000	0.000	0.000
434	A	545	GLU	-1	-0.912	-0.944	90.446	0.011	0.011	0.000	0.000	0.000	0.000
435	A	546	ASN	0	-0.028	-0.025	93.105	0.000	0.000	0.000	0.000	0.000	0.000
436	A	547	ASN	0	0.041	0.010	89.418	0.000	0.000	0.000	0.000	0.000	0.000
437	A	548	ASN	0	-0.031	-0.013	88.187	0.000	0.000	0.000	0.000	0.000	0.000
438	A	549	ASN	0	0.023	0.000	90.689	0.000	0.000	0.000	0.000	0.000	0.000
439	A	550	GLU	-1	-0.927	-0.964	91.371	0.011	0.011	0.000	0.000	0.000	0.000
440	A	551	ARG	1	0.968	0.986	86.625	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	552	LEU	0	-0.054	-0.030	90.594	0.000	0.000	0.000	0.000	0.000	0.000
442	A	553	ARG	1	0.894	0.955	92.522	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	554	GLY	0	-0.031	0.003	92.842	0.000	0.000	0.000	0.000	0.000	0.000
444	A	555	NME	0	0.009	0.012	88.896	0.000	0.000	0.000	0.000	0.000	0.000
445	A	574	ACE	0	0.030	0.007	96.029	0.000	0.000	0.000	0.000	0.000	0.000
446	A	575	SER	0	0.026	0.020	90.925	0.000	0.000	0.000	0.000	0.000	0.000
447	A	576	SER	0	-0.009	-0.001	89.636	0.000	0.000	0.000	0.000	0.000	0.000
448	A	577	TRP	0	0.038	0.009	80.404	0.000	0.000	0.000	0.000	0.000	0.000
449	A	578	SER	0	-0.013	-0.001	83.589	0.000	0.000	0.000	0.000	0.000	0.000
450	A	579	LEU	0	0.038	-0.011	82.278	0.000	0.000	0.000	0.000	0.000	0.000
451	A	580	ALA	0	0.007	0.029	78.913	0.000	0.000	0.000	0.000	0.000	0.000
452	A	581	THR	0	0.017	-0.004	77.722	0.000	0.000	0.000	0.000	0.000	0.000
453	A	582	ARG	1	0.901	0.978	78.034	-0.013	-0.013	0.000	0.000	0.000	0.000
454	A	583	GLN	0	0.032	0.009	74.561	0.000	0.000	0.000	0.000	0.000	0.000
455	A	584	GLN	0	0.069	0.032	72.941	0.000	0.000	0.000	0.000	0.000	0.000
456	A	585	PHE	0	-0.048	-0.023	73.575	0.001	0.001	0.000	0.000	0.000	0.000
457	A	586	ILE	0	0.023	0.006	75.522	0.000	0.000	0.000	0.000	0.000	0.000
458	A	587	ASP	-1	-0.826	-0.885	70.746	0.017	0.017	0.000	0.000	0.000	0.000
459	A	588	LEU	0	-0.059	-0.040	69.879	0.001	0.001	0.000	0.000	0.000	0.000
460	A	589	GLN	0	0.014	-0.010	71.719	0.000	0.000	0.000	0.000	0.000	0.000
461	A	590	SER	0	-0.038	-0.046	71.809	0.000	0.000	0.000	0.000	0.000	0.000
462	A	591	TYR	0	-0.050	-0.025	62.559	0.000	0.000	0.000	0.000	0.000	0.000
463	A	592	PHE	0	0.000	0.017	68.340	0.000	0.000	0.000	0.000	0.000	0.000
464	A	593	PRO	0	0.010	0.006	64.297	0.001	0.001	0.000	0.000	0.000	0.000
465	A	594	TYR	0	-0.015	-0.025	61.529	0.001	0.001	0.000	0.000	0.000	0.000
466	A	595	ASP	-1	-0.814	-0.879	65.108	0.021	0.021	0.000	0.000	0.000	0.000
467	A	596	PRO	0	-0.065	-0.038	63.493	0.001	0.001	0.000	0.000	0.000	0.000
468	A	597	LEU	0	0.057	0.045	56.969	0.000	0.000	0.000	0.000	0.000	0.000
469	A	598	PHE	0	0.004	-0.016	55.222	0.000	0.000	0.000	0.000	0.000	0.000
470	A	599	LEU	0	-0.032	0.001	52.515	0.001	0.001	0.000	0.000	0.000	0.000
471	A	600	LYS	1	0.991	0.979	49.919	-0.038	-0.038	0.000	0.000	0.000	0.000
472	A	601	ASN	0	-0.098	-0.083	48.697	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	602	TYR	0	0.060	0.012	52.220	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	603	LYS	1	0.885	0.957	53.846	-0.028	-0.028	0.000	0.000	0.000	0.000
475	A	604	ILE	0	-0.042	-0.031	53.836	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	605	LEU	0	-0.002	0.008	52.215	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	606	MET	0	0.013	0.023	55.599	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	607	LYS	1	0.936	0.983	58.970	-0.029	-0.029	0.000	0.000	0.000	0.000
479	A	608	GLU	-1	-0.905	-0.946	59.010	0.029	0.029	0.000	0.000	0.000	0.000
480	A	609	TYR	0	0.064	0.024	57.716	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	610	TYR	0	-0.077	-0.062	62.746	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	611	ILE	0	0.016	0.033	64.675	0.000	0.000	0.000	0.000	0.000	0.000
483	A	612	GLU	-1	-0.885	-0.958	64.055	0.024	0.024	0.000	0.000	0.000	0.000
484	A	613	TRP	0	0.005	-0.021	68.266	0.000	0.000	0.000	0.000	0.000	0.000
485	A	614	SER	0	-0.047	-0.021	69.577	0.000	0.000	0.000	0.000	0.000	0.000
486	A	615	GLU	-1	-0.862	-0.926	67.526	0.022	0.022	0.000	0.000	0.000	0.000
487	A	616	ALA	0	-0.010	0.006	72.154	0.000	0.000	0.000	0.000	0.000	0.000
488	A	617	SER	0	-0.101	-0.050	74.485	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	618	NME	0	0.035	0.019	76.479	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:ACE )