FMO DATABASE

FMODB ID: 59K1Z

Calculation Name: 2FRX-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FRX

Chain ID: A

ChEMBL ID:

UniProt ID: P76273

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	463
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8548066.398848
FMO2-HF: Nuclear repulsion	8369291.58782
FMO2-HF: Total energy	-178774.811028
FMO2-MP2: Total energy	-179299.7368

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:6:ACE )

Summations of interaction energy for fragment #1(A:6: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.
-2.941	-0.613	3.38	-3.191	-2.516	-0.025

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

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	8	PHE	0	0.004	0.000	3.448	-0.086	1.299	0.075	-0.771	-0.689	-0.003
4	A	9	PRO	0	0.016	0.024	7.125	0.034	0.034	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.867	-0.942	10.697	-0.406	-0.406	0.000	0.000	0.000	0.000
6	A	11	ALA	0	-0.040	-0.028	13.180	0.049	0.049	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.042	0.025	8.734	0.021	0.021	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.082	0.047	8.367	0.062	0.062	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.128	-0.066	12.203	0.062	0.062	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.024	-0.023	15.252	0.018	0.018	0.000	0.000	0.000	0.000
11	A	16	MET	0	0.026	0.038	12.338	0.046	0.046	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.861	0.924	13.900	0.149	0.149	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.961	-0.984	16.647	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.011	0.017	18.477	0.006	0.006	0.000	0.000	0.000	0.000
15	A	20	MET	0	-0.071	-0.008	15.980	0.015	0.015	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.046	0.012	18.971	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.010	0.002	19.355	0.005	0.005	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.063	-0.024	21.285	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.046	-0.025	18.700	0.000	0.000	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.040	0.017	17.271	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.066	0.026	12.001	0.023	0.023	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.880	-0.956	13.320	0.041	0.041	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.880	-0.948	12.126	0.188	0.188	0.000	0.000	0.000	0.000
24	A	29	PHE	0	-0.018	-0.028	10.898	0.100	0.100	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.057	0.033	8.432	0.102	0.102	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.018	-0.014	7.257	0.178	0.178	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.082	-0.059	8.375	0.196	0.196	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.031	-0.026	5.977	0.116	0.116	0.000	0.000	0.000	0.000
29	A	34	GLN	0	0.008	0.024	3.091	-0.145	0.039	0.048	-0.130	-0.102	0.000
30	A	35	ARG	1	0.907	0.974	4.857	-0.342	-0.244	0.000	-0.006	-0.092	0.000
31	A	36	PRO	0	0.030	0.019	7.806	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.014	0.002	9.198	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.923	0.975	11.960	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.880	0.949	15.627	-0.245	-0.245	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.009	-0.042	17.853	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.043	-0.020	20.104	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.962	0.996	23.595	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.036	0.031	26.328	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.053	-0.043	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	THR	0	0.061	0.004	32.234	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.064	-0.010	34.854	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.835	0.941	35.496	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	48	ILE	0	0.014	0.018	34.727	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.034	0.030	36.127	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.073	0.020	32.366	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.005	-0.002	34.800	0.003	0.003	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.853	-0.918	37.272	0.056	0.056	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.009	-0.002	29.438	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.020	31.189	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.007	0.005	34.259	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.046	-0.026	35.510	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.033	-0.033	31.484	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.009	0.016	32.578	0.006	0.006	0.000	0.000	0.000	0.000
54	A	59	PRO	0	-0.046	-0.030	33.959	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.096	-0.039	30.000	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.021	0.010	29.976	0.006	0.006	0.000	0.000	0.000	0.000
57	A	62	TRP	0	-0.025	-0.017	25.933	0.012	0.012	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.024	-0.014	24.784	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.001	-0.002	24.908	0.012	0.012	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.052	-0.017	22.939	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.048	0.027	24.730	0.008	0.008	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.007	0.000	22.105	0.008	0.008	0.000	0.000	0.000	0.000
63	A	68	PRO	0	-0.023	-0.006	23.806	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	69	TRP	0	-0.018	-0.007	20.332	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	70	CYS	0	-0.065	-0.045	26.221	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.860	-0.904	28.127	0.082	0.082	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.948	-0.976	29.916	0.077	0.077	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.026	-0.030	25.778	0.004	0.004	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.020	0.001	24.858	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	TRP	0	0.015	0.009	17.758	0.007	0.007	0.000	0.000	0.000	0.000
71	A	76	NME	0	-0.041	-0.018	19.885	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	84	ACE	0	0.095	0.038	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	PRO	0	-0.027	-0.040	22.886	0.012	0.012	0.000	0.000	0.000	0.000
74	A	86	LEU	0	0.053	0.018	20.609	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.029	0.026	23.653	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	88	SER	0	-0.095	-0.059	25.295	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	89	THR	0	0.059	0.050	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	90	ALA	0	0.062	0.029	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.744	-0.896	31.082	0.082	0.082	0.000	0.000	0.000	0.000
80	A	92	HIS	0	-0.086	-0.028	25.260	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.048	-0.043	29.625	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	94	SER	0	-0.020	0.008	32.126	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	95	GLY	0	-0.017	-0.001	31.537	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.015	0.006	32.283	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	97	PHE	0	0.005	-0.006	24.929	0.005	0.005	0.000	0.000	0.000	0.000
86	A	98	TYR	0	-0.047	-0.032	22.889	0.001	0.001	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.028	-0.011	19.913	0.008	0.008	0.000	0.000	0.000	0.000
88	A	100	GLN	0	-0.037	-0.017	20.105	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.874	-0.911	14.871	0.263	0.263	0.000	0.000	0.000	0.000
90	A	102	ALA	0	0.052	0.018	18.205	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.047	0.012	16.788	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.025	0.007	18.815	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	105	MET	0	-0.100	-0.030	20.744	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	106	LEU	0	0.040	0.026	21.107	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.017	0.007	22.291	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.000	-0.005	25.400	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	109	ALA	0	-0.001	0.007	27.192	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	110	ALA	0	0.028	0.011	27.941	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.067	-0.020	29.711	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	112	PHE	0	-0.045	-0.036	31.662	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	ALA	0	-0.001	0.012	32.254	0.000	0.000	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.886	-0.956	34.124	0.039	0.039	0.000	0.000	0.000	0.000
103	A	115	GLY	0	-0.024	-0.009	37.636	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.047	0.003	35.675	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	117	ALA	0	0.001	-0.013	37.641	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	PRO	0	-0.021	0.008	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	119	GLN	0	-0.015	-0.029	39.170	0.002	0.002	0.000	0.000	0.000	0.000
108	A	120	ARG	1	0.825	0.910	39.587	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	121	VAL	0	0.042	0.025	33.283	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	122	MET	0	-0.038	-0.009	32.346	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.810	-0.910	27.486	0.054	0.054	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.006	-0.016	27.798	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	125	ALA	0	0.023	0.006	23.809	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	126	ALA	0	0.049	0.038	24.669	0.007	0.007	0.000	0.000	0.000	0.000
115	A	127	ALA	0	-0.093	-0.011	23.913	0.008	0.008	0.000	0.000	0.000	0.000
116	A	128	PRO	0	-0.019	-0.042	20.546	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.068	0.006	23.630	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	130	SER	0	-0.013	-0.004	22.065	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.905	0.938	21.610	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	132	THR	0	0.002	-0.008	26.037	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.026	-0.018	27.549	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.018	-0.001	26.072	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	ILE	0	0.019	0.004	28.932	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.022	-0.011	31.793	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.046	0.000	32.692	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	138	ARG	1	0.956	0.991	32.156	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	139	MET	0	-0.098	-0.028	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	ASN	0	-0.033	-0.024	37.486	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	141	ASN	0	0.057	0.019	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	GLH	0	-0.038	-0.036	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.000	0.011	40.226	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	ALA	0	-0.092	-0.064	39.578	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	ILE	0	0.044	0.030	33.031	0.000	0.000	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.040	-0.022	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	ALA	0	0.019	0.012	30.546	0.001	0.001	0.000	0.000	0.000	0.000
136	A	148	ASN	0	-0.031	-0.001	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.813	-0.935	23.968	0.040	0.040	0.000	0.000	0.000	0.000
138	A	150	PHE	0	-0.008	0.011	26.066	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.019	0.006	24.686	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	152	ALA	0	0.119	0.039	26.635	0.006	0.006	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.059	-0.044	24.790	0.006	0.006	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.993	0.991	21.519	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	155	VAL	0	0.072	0.047	25.630	0.006	0.006	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.910	0.955	27.464	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	157	VAL	0	-0.029	0.006	23.793	0.002	0.002	0.000	0.000	0.000	0.000
146	A	158	LEU	0	0.033	0.030	27.175	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	HIS	0	-0.020	-0.010	28.266	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	ALA	0	0.033	0.024	29.303	0.001	0.001	0.000	0.000	0.000	0.000
149	A	161	ASN	0	-0.064	-0.059	25.948	0.009	0.009	0.000	0.000	0.000	0.000
150	A	162	ILE	0	0.037	0.020	29.236	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	SER	0	-0.031	-0.016	32.091	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.891	0.960	26.903	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	165	CYS	0	-0.028	-0.015	30.566	0.003	0.003	0.000	0.000	0.000	0.000
154	A	166	GLY	0	-0.005	0.012	33.443	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	ILE	0	-0.028	-0.001	32.381	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	168	SER	0	-0.022	-0.020	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.005	0.025	36.941	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	VAL	0	0.063	0.024	33.399	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	171	ALA	0	-0.050	-0.018	36.548	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	172	LEU	0	0.001	0.001	32.593	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	THR	0	-0.003	-0.034	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	174	HIS	0	-0.014	-0.009	31.408	0.002	0.002	0.000	0.000	0.000	0.000
163	A	175	PHE	0	-0.037	-0.020	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.829	-0.911	30.013	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	177	GLY	0	-0.023	-0.001	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	178	ARG	1	0.968	0.959	29.831	0.024	0.024	0.000	0.000	0.000	0.000
167	A	179	VAL	0	-0.039	0.021	32.572	0.000	0.000	0.000	0.000	0.000	0.000
168	A	180	PHE	0	0.024	0.004	32.031	0.000	0.000	0.000	0.000	0.000	0.000
169	A	181	GLY	0	0.048	0.017	35.934	0.001	0.001	0.000	0.000	0.000	0.000
170	A	182	ALA	0	-0.052	-0.026	37.728	0.000	0.000	0.000	0.000	0.000	0.000
171	A	183	ALA	0	-0.078	-0.030	39.314	0.000	0.000	0.000	0.000	0.000	0.000
172	A	184	VAL	0	-0.074	-0.058	38.611	0.001	0.001	0.000	0.000	0.000	0.000
173	A	185	PRO	0	0.020	0.004	40.901	0.002	0.002	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.863	-0.878	40.911	0.008	0.008	0.000	0.000	0.000	0.000
175	A	187	MET	0	-0.083	-0.037	40.598	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	PHE	0	-0.017	-0.022	37.301	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.834	-0.911	39.287	0.024	0.024	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.030	0.015	34.588	0.001	0.001	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.038	-0.012	31.094	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	LEU	0	0.023	0.012	25.342	0.002	0.002	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.009	-0.005	25.714	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.805	-0.884	20.895	0.074	0.074	0.000	0.000	0.000	0.000
183	A	195	ALA	0	-0.012	0.002	22.456	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	196	PRO	0	-0.034	-0.024	19.553	0.004	0.004	0.000	0.000	0.000	0.000
185	A	197	CYS	0	-0.066	0.037	16.447	0.000	0.000	0.000	0.000	0.000	0.000
186	A	198	SER	0	0.004	-0.018	14.212	0.002	0.002	0.000	0.000	0.000	0.000
187	A	199	GLY	0	-0.038	-0.045	12.468	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.772	-0.900	10.086	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	201	GLY	0	-0.026	-0.010	9.689	0.061	0.061	0.000	0.000	0.000	0.000
190	A	202	VAL	0	-0.035	-0.039	9.885	0.101	0.101	0.000	0.000	0.000	0.000
191	A	203	VAL	0	0.051	0.017	4.344	0.012	0.053	0.000	-0.008	-0.033	0.000
192	A	204	ARG	1	0.789	0.904	4.875	-0.325	-0.186	0.000	-0.007	-0.132	0.000
193	A	205	LYS	1	0.823	0.923	7.139	-0.404	-0.404	0.000	0.000	0.000	0.000
194	A	206	ASP	-1	-0.847	-0.937	6.868	0.133	0.133	0.000	0.000	0.000	0.000
195	A	207	PRO	0	0.003	-0.004	2.440	0.006	-0.085	1.484	-0.785	-0.608	-0.002
196	A	208	ASP	-1	-0.898	-0.954	2.543	-4.446	-3.894	1.773	-1.482	-0.843	-0.020
197	A	209	ALA	0	-0.037	-0.005	5.350	-0.038	-0.018	0.000	-0.002	-0.017	0.000
198	A	210	LEU	0	0.022	0.005	6.959	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	211	LYS	1	0.844	0.916	6.738	1.582	1.582	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.059	0.001	9.517	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	213	TRP	0	0.020	0.006	11.608	0.034	0.034	0.000	0.000	0.000	0.000
202	A	214	SER	0	0.025	-0.007	13.398	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	215	PRO	0	0.045	0.018	16.708	0.024	0.024	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.947	-0.969	19.381	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	217	SER	0	0.004	-0.007	17.146	0.022	0.022	0.000	0.000	0.000	0.000
206	A	218	ASN	0	0.079	0.033	15.981	0.022	0.022	0.000	0.000	0.000	0.000
207	A	219	GLN	0	0.021	0.016	19.770	0.022	0.022	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-1.021	-1.005	22.929	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	221	ILE	0	0.015	0.020	17.842	0.013	0.013	0.000	0.000	0.000	0.000
210	A	222	ALA	0	0.084	0.021	22.069	0.014	0.014	0.000	0.000	0.000	0.000
211	A	223	ALA	0	-0.096	-0.097	23.871	0.009	0.009	0.000	0.000	0.000	0.000
212	A	224	THR	0	0.023	0.002	24.385	0.008	0.008	0.000	0.000	0.000	0.000
213	A	225	GLN	0	-0.002	-0.010	20.459	0.005	0.005	0.000	0.000	0.000	0.000
214	A	226	ARG	1	0.920	1.039	25.744	0.040	0.040	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.896	-0.940	29.094	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	228	LEU	0	-0.043	-0.030	25.655	0.004	0.004	0.000	0.000	0.000	0.000
217	A	229	ILE	0	0.026	0.013	28.344	0.005	0.005	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.888	-0.911	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	231	SER	0	0.000	-0.046	32.767	0.003	0.003	0.000	0.000	0.000	0.000
220	A	232	ALA	0	0.013	-0.007	31.412	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	PHE	0	-0.002	-0.004	33.491	0.002	0.002	0.000	0.000	0.000	0.000
222	A	234	HIS	1	0.835	0.909	35.659	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	ALA	0	-0.037	-0.016	36.408	0.000	0.000	0.000	0.000	0.000	0.000
224	A	236	LEU	0	-0.026	0.008	35.590	0.002	0.002	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.917	0.950	38.372	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	238	PRO	0	0.019	-0.004	40.911	0.001	0.001	0.000	0.000	0.000	0.000
227	A	239	GLY	0	-0.004	-0.012	42.197	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	GLY	0	-0.046	-0.013	39.068	0.002	0.002	0.000	0.000	0.000	0.000
229	A	241	THR	0	0.023	-0.002	33.832	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.027	-0.017	30.495	0.000	0.000	0.000	0.000	0.000	0.000
231	A	243	VAL	0	-0.018	-0.022	26.675	0.000	0.000	0.000	0.000	0.000	0.000
232	A	244	TYR	0	-0.038	-0.020	22.793	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.022	-0.028	21.919	0.004	0.004	0.000	0.000	0.000	0.000
234	A	246	THR	0	0.006	-0.030	18.613	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	247	CYS	0	0.021	0.003	14.249	0.022	0.022	0.000	0.000	0.000	0.000
236	A	248	THR	0	-0.028	-0.018	13.822	0.017	0.017	0.000	0.000	0.000	0.000
237	A	249	LEU	0	0.025	0.005	12.525	0.024	0.024	0.000	0.000	0.000	0.000
238	A	250	ASN	0	-0.012	0.026	15.995	0.010	0.010	0.000	0.000	0.000	0.000
239	A	251	GLN	0	0.066	0.014	18.052	0.021	0.021	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.886	-0.934	19.717	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.659	-0.847	18.184	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	254	ASN	0	-0.045	0.023	18.550	0.015	0.015	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.706	-0.850	22.743	0.017	0.017	0.000	0.000	0.000	0.000
244	A	256	ALA	0	-0.046	-0.013	24.947	0.000	0.000	0.000	0.000	0.000	0.000
245	A	257	VAL	0	-0.036	-0.006	24.423	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	258	CYS	0	-0.026	-0.021	26.732	0.003	0.003	0.000	0.000	0.000	0.000
247	A	259	LEU	0	0.005	-0.016	29.068	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	TRP	0	0.063	0.051	30.323	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	LEU	0	0.001	0.001	31.548	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	LYS	1	0.888	0.951	33.434	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	263	GLU	-1	-0.905	-0.969	33.845	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	264	THR	0	-0.106	-0.040	35.309	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	265	TYR	0	-0.088	-0.065	36.360	0.001	0.001	0.000	0.000	0.000	0.000
254	A	266	PRO	0	0.042	0.038	39.607	0.002	0.002	0.000	0.000	0.000	0.000
255	A	267	ASP	-1	-0.917	-0.965	40.586	0.002	0.002	0.000	0.000	0.000	0.000
256	A	268	ALA	0	-0.080	-0.044	40.554	0.001	0.001	0.000	0.000	0.000	0.000
257	A	269	VAL	0	0.018	0.023	34.902	0.002	0.002	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.889	-0.922	37.596	0.016	0.016	0.000	0.000	0.000	0.000
259	A	271	PHE	0	0.023	0.004	32.041	0.002	0.002	0.000	0.000	0.000	0.000
260	A	272	LEU	0	0.015	-0.001	33.359	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	PRO	0	0.023	0.025	32.069	0.004	0.004	0.000	0.000	0.000	0.000
262	A	274	LEU	0	-0.004	-0.012	27.291	0.001	0.001	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.007	0.003	30.013	0.006	0.006	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.914	-0.951	31.039	0.046	0.046	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.079	-0.026	27.195	0.002	0.002	0.000	0.000	0.000	0.000
266	A	278	PHE	0	0.035	0.007	24.432	0.004	0.004	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.035	0.012	30.023	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	280	GLY	0	0.020	0.001	26.867	0.008	0.008	0.000	0.000	0.000	0.000
269	A	281	ALA	0	-0.013	0.026	26.069	0.004	0.004	0.000	0.000	0.000	0.000
270	A	282	ASN	0	0.057	0.005	26.424	0.000	0.000	0.000	0.000	0.000	0.000
271	A	283	LYS	1	0.869	0.944	23.450	-0.079	-0.079	0.000	0.000	0.000	0.000
272	A	284	ALA	0	0.031	0.014	22.266	0.001	0.001	0.000	0.000	0.000	0.000
273	A	285	LEU	0	-0.051	0.003	23.559	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	286	THR	0	0.010	0.002	24.722	0.000	0.000	0.000	0.000	0.000	0.000
275	A	287	GLU	-1	-0.926	-0.964	27.277	0.019	0.019	0.000	0.000	0.000	0.000
276	A	288	GLU	-1	-0.877	-0.939	28.342	0.013	0.013	0.000	0.000	0.000	0.000
277	A	289	GLY	0	-0.066	-0.044	30.012	0.000	0.000	0.000	0.000	0.000	0.000
278	A	290	PHE	0	0.027	-0.001	25.725	0.004	0.004	0.000	0.000	0.000	0.000
279	A	291	LEU	0	-0.017	0.007	23.737	0.002	0.002	0.000	0.000	0.000	0.000
280	A	292	HIS	1	0.777	0.864	18.184	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	293	VAL	0	-0.020	-0.010	17.946	0.002	0.002	0.000	0.000	0.000	0.000
282	A	294	PHE	0	0.118	0.046	14.451	0.017	0.017	0.000	0.000	0.000	0.000
283	A	295	PRO	0	0.016	0.013	10.971	0.000	0.000	0.000	0.000	0.000	0.000
284	A	296	GLN	0	-0.022	-0.017	13.347	0.008	0.008	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.042	0.014	14.687	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	298	TYR	0	-0.024	-0.046	17.964	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	299	ASP	-1	-0.943	-0.961	14.829	0.377	0.377	0.000	0.000	0.000	0.000
288	A	300	CYS	0	-0.070	-0.073	14.281	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	301	GLU	-1	-0.763	-0.877	12.228	0.331	0.331	0.000	0.000	0.000	0.000
290	A	302	GLY	0	-0.013	0.012	12.523	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	303	PHE	0	-0.001	-0.038	13.868	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	304	PHE	0	-0.017	0.017	17.234	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	305	VAL	0	-0.002	-0.010	20.540	0.000	0.000	0.000	0.000	0.000	0.000
294	A	306	ALA	0	0.057	0.030	24.012	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	307	ARG	1	0.838	0.916	27.310	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	308	LEU	0	-0.023	0.000	30.305	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	309	ARG	1	0.893	0.922	33.748	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	310	LYS	1	0.852	0.963	37.248	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	311	THR	0	-0.040	-0.018	39.550	0.001	0.001	0.000	0.000	0.000	0.000
300	A	312	GLN	0	-0.022	-0.014	42.812	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	313	ALA	0	0.008	0.009	43.404	0.000	0.000	0.000	0.000	0.000	0.000
302	A	314	ILE	0	-0.015	-0.005	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	315	PRO	0	0.010	0.002	43.481	0.000	0.000	0.000	0.000	0.000	0.000
304	A	316	ALA	0	0.009	0.012	44.033	0.000	0.000	0.000	0.000	0.000	0.000
305	A	317	LEU	0	0.003	-0.002	39.498	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	318	PRO	0	0.015	0.003	43.489	0.001	0.001	0.000	0.000	0.000	0.000
307	A	319	ALA	0	0.027	0.010	42.165	0.000	0.000	0.000	0.000	0.000	0.000
308	A	320	PRO	0	-0.002	0.012	42.975	0.000	0.000	0.000	0.000	0.000	0.000
309	A	321	LYS	1	0.944	0.953	43.638	0.008	0.008	0.000	0.000	0.000	0.000
310	A	322	TYR	0	0.011	-0.001	37.626	0.000	0.000	0.000	0.000	0.000	0.000
311	A	323	LYS	1	0.942	0.975	44.097	0.000	0.000	0.000	0.000	0.000	0.000
312	A	324	VAL	0	0.027	0.014	42.643	0.000	0.000	0.000	0.000	0.000	0.000
313	A	325	GLY	0	-0.032	-0.010	45.877	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	ASN	0	0.023	-0.005	48.383	0.001	0.001	0.000	0.000	0.000	0.000
315	A	327	PHE	0	0.034	0.036	44.605	0.000	0.000	0.000	0.000	0.000	0.000
316	A	328	PRO	0	-0.063	-0.024	45.812	0.000	0.000	0.000	0.000	0.000	0.000
317	A	329	PHE	0	0.040	0.009	44.036	0.001	0.001	0.000	0.000	0.000	0.000
318	A	330	SER	0	0.026	0.008	49.765	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	331	PRO	0	-0.036	0.010	52.366	0.001	0.001	0.000	0.000	0.000	0.000
320	A	332	VAL	0	0.021	0.003	52.877	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	333	LYS	1	0.930	0.957	55.276	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	334	ASP	-1	-0.869	-0.947	58.652	0.015	0.015	0.000	0.000	0.000	0.000
323	A	335	ARG	1	0.918	0.962	60.173	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	336	GLU	-1	-0.892	-0.960	57.238	0.015	0.015	0.000	0.000	0.000	0.000
325	A	337	ALA	0	0.063	0.014	55.706	0.001	0.001	0.000	0.000	0.000	0.000
326	A	338	GLY	0	0.015	0.019	56.384	0.001	0.001	0.000	0.000	0.000	0.000
327	A	339	GLN	0	-0.035	-0.039	58.258	0.000	0.000	0.000	0.000	0.000	0.000
328	A	340	ILE	0	0.006	0.015	52.942	0.000	0.000	0.000	0.000	0.000	0.000
329	A	341	ARG	1	0.909	0.980	51.092	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	342	GLN	0	-0.040	-0.017	54.735	0.001	0.001	0.000	0.000	0.000	0.000
331	A	343	ALA	0	0.027	0.011	55.925	0.000	0.000	0.000	0.000	0.000	0.000
332	A	344	ALA	0	-0.017	-0.017	50.916	0.001	0.001	0.000	0.000	0.000	0.000
333	A	345	THR	0	0.008	0.022	52.285	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	GLY	0	-0.050	-0.019	53.862	0.001	0.001	0.000	0.000	0.000	0.000
335	A	347	VAL	0	-0.059	-0.038	50.165	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	GLY	0	0.013	0.014	49.974	0.001	0.001	0.000	0.000	0.000	0.000
337	A	349	LEU	0	-0.049	-0.009	46.058	0.002	0.002	0.000	0.000	0.000	0.000
338	A	350	ASN	0	-0.004	-0.019	47.905	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	351	TRP	0	0.007	-0.015	46.948	0.001	0.001	0.000	0.000	0.000	0.000
340	A	352	ASP	-1	-0.726	-0.829	45.683	0.030	0.030	0.000	0.000	0.000	0.000
341	A	353	GLU	-1	-0.970	-1.000	48.357	0.024	0.024	0.000	0.000	0.000	0.000
342	A	354	ASN	0	-0.047	-0.011	42.846	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	355	LEU	0	-0.040	-0.007	43.264	0.000	0.000	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.968	0.967	47.253	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	357	LEU	0	0.018	0.019	48.614	0.000	0.000	0.000	0.000	0.000	0.000
346	A	358	TRP	0	-0.010	0.000	48.420	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	359	GLN	0	0.017	0.006	50.153	0.000	0.000	0.000	0.000	0.000	0.000
348	A	360	ARG	1	0.886	0.956	43.857	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	361	ASP	-1	-0.864	-0.942	50.197	0.010	0.010	0.000	0.000	0.000	0.000
350	A	362	LYS	1	0.821	0.917	51.788	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.842	-0.899	45.437	0.017	0.017	0.000	0.000	0.000	0.000
352	A	364	LEU	0	0.014	0.008	48.614	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	365	TRP	0	-0.009	0.001	40.881	0.002	0.002	0.000	0.000	0.000	0.000
354	A	366	LEU	0	0.006	0.021	45.102	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	367	PHE	0	-0.008	-0.009	43.746	0.001	0.001	0.000	0.000	0.000	0.000
356	A	368	PRO	0	0.073	0.034	40.931	0.000	0.000	0.000	0.000	0.000	0.000
357	A	369	VAL	0	0.079	0.025	44.187	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	370	GLY	0	-0.015	0.000	43.285	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	371	ILE	0	0.011	-0.004	39.322	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	GLU	-1	-0.820	-0.916	43.136	0.016	0.016	0.000	0.000	0.000	0.000
361	A	373	ALA	0	-0.071	-0.033	45.568	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	374	LEU	0	0.006	-0.006	40.181	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	375	ILE	0	-0.002	0.018	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	376	GLY	0	-0.012	0.002	45.304	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	377	LYS	1	0.848	0.918	43.312	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	378	VAL	0	0.013	0.013	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	379	ARG	1	0.920	0.965	39.913	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	380	PHE	0	0.022	0.008	38.452	0.000	0.000	0.000	0.000	0.000	0.000
369	A	381	SER	0	-0.048	-0.028	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	382	ARG	1	0.867	0.918	35.945	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	383	LEU	0	-0.039	-0.011	38.456	0.000	0.000	0.000	0.000	0.000	0.000
372	A	384	GLY	0	0.019	0.028	39.573	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	385	ILE	0	0.002	-0.005	39.366	0.002	0.002	0.000	0.000	0.000	0.000
374	A	386	LYS	1	0.855	0.952	41.580	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	387	LEU	0	0.035	0.011	43.703	0.001	0.001	0.000	0.000	0.000	0.000
376	A	388	ALA	0	-0.019	-0.025	46.318	0.001	0.001	0.000	0.000	0.000	0.000
377	A	389	GLU	-1	-0.908	-0.952	47.813	0.017	0.017	0.000	0.000	0.000	0.000
378	A	390	THR	0	-0.008	-0.024	49.968	0.000	0.000	0.000	0.000	0.000	0.000
379	A	391	HIS	0	-0.006	-0.019	53.567	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	392	ASN	0	-0.041	-0.027	55.427	0.000	0.000	0.000	0.000	0.000	0.000
381	A	393	LYS	1	0.956	0.972	58.663	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	394	GLY	0	0.002	0.017	56.887	0.000	0.000	0.000	0.000	0.000	0.000
383	A	395	TYR	0	0.073	0.017	52.074	0.000	0.000	0.000	0.000	0.000	0.000
384	A	396	ARG	1	0.862	0.946	48.727	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	397	TRP	0	0.100	0.047	47.552	0.000	0.000	0.000	0.000	0.000	0.000
386	A	398	GLN	0	-0.072	-0.034	42.789	0.000	0.000	0.000	0.000	0.000	0.000
387	A	399	HIS	0	0.119	0.045	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	400	GLU	-1	-0.772	-0.890	38.090	0.033	0.033	0.000	0.000	0.000	0.000
389	A	401	ALA	0	0.002	0.004	39.702	0.001	0.001	0.000	0.000	0.000	0.000
390	A	402	VAL	0	-0.027	-0.002	42.473	0.000	0.000	0.000	0.000	0.000	0.000
391	A	403	ILE	0	-0.010	-0.009	36.466	0.001	0.001	0.000	0.000	0.000	0.000
392	A	404	ALA	0	-0.002	-0.015	39.567	0.002	0.002	0.000	0.000	0.000	0.000
393	A	405	LEU	0	-0.072	-0.031	40.678	0.000	0.000	0.000	0.000	0.000	0.000
394	A	406	ALA	0	0.001	0.004	43.838	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	407	SER	0	0.006	0.017	44.369	0.002	0.002	0.000	0.000	0.000	0.000
396	A	408	PRO	0	-0.050	-0.022	43.499	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	409	ASP	-1	-0.855	-0.947	46.397	0.037	0.037	0.000	0.000	0.000	0.000
398	A	410	ASN	0	0.068	0.056	48.900	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	411	MET	0	-0.062	-0.038	51.706	0.000	0.000	0.000	0.000	0.000	0.000
400	A	412	ASN	0	-0.092	-0.066	52.942	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	413	ALA	0	0.021	0.031	48.479	0.000	0.000	0.000	0.000	0.000	0.000
402	A	414	PHE	0	-0.032	-0.036	48.363	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	415	GLU	-1	-0.769	-0.855	43.136	0.048	0.048	0.000	0.000	0.000	0.000
404	A	416	LEU	0	-0.032	0.000	42.353	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	417	THR	0	0.019	0.001	44.129	0.002	0.002	0.000	0.000	0.000	0.000
406	A	418	PRO	0	0.048	0.006	39.809	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	GLN	0	0.017	0.012	40.097	0.003	0.003	0.000	0.000	0.000	0.000
408	A	420	GLU	-1	-0.874	-0.955	41.643	0.037	0.037	0.000	0.000	0.000	0.000
409	A	421	ALA	0	-0.005	-0.007	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	422	GLU	-1	-0.946	-0.975	36.602	0.059	0.059	0.000	0.000	0.000	0.000
411	A	423	GLU	-1	-0.863	-0.935	38.190	0.040	0.040	0.000	0.000	0.000	0.000
412	A	424	TRP	0	0.054	0.027	39.180	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	425	TYR	0	0.049	0.008	35.033	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	426	ARG	1	0.831	0.915	33.541	-0.056	-0.056	0.000	0.000	0.000	0.000
415	A	427	GLY	0	-0.056	-0.055	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	428	ARG	1	0.837	0.918	39.322	-0.043	-0.043	0.000	0.000	0.000	0.000
417	A	429	ASP	-1	-0.846	-0.923	43.220	0.029	0.029	0.000	0.000	0.000	0.000
418	A	430	VAL	0	0.016	0.007	44.711	0.001	0.001	0.000	0.000	0.000	0.000
419	A	431	TYR	0	-0.026	-0.015	47.457	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	432	PRO	0	0.017	0.034	50.645	0.000	0.000	0.000	0.000	0.000	0.000
421	A	433	GLN	0	-0.008	-0.020	51.627	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	434	ALA	0	-0.034	-0.007	53.171	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	435	ALA	0	-0.018	-0.001	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	436	PRO	0	-0.001	-0.001	52.392	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	437	VAL	0	0.013	0.012	55.694	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	438	ALA	0	0.009	0.011	54.654	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	439	ASP	-1	-0.935	-0.998	56.148	0.020	0.020	0.000	0.000	0.000	0.000
428	A	440	ASP	-1	-0.887	-0.942	51.626	0.025	0.025	0.000	0.000	0.000	0.000
429	A	441	VAL	0	0.003	0.005	49.396	0.000	0.000	0.000	0.000	0.000	0.000
430	A	442	LEU	0	0.033	0.021	45.551	0.001	0.001	0.000	0.000	0.000	0.000
431	A	443	VAL	0	-0.015	-0.009	44.475	0.000	0.000	0.000	0.000	0.000	0.000
432	A	444	THR	0	-0.007	-0.007	42.917	0.001	0.001	0.000	0.000	0.000	0.000
433	A	445	PHE	0	-0.010	-0.020	37.052	0.000	0.000	0.000	0.000	0.000	0.000
434	A	446	GLN	0	-0.035	-0.029	35.544	0.005	0.005	0.000	0.000	0.000	0.000
435	A	447	HIS	0	-0.004	-0.012	40.748	0.002	0.002	0.000	0.000	0.000	0.000
436	A	448	GLN	0	0.018	0.011	37.838	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	449	PRO	0	-0.012	-0.004	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	450	ILE	0	-0.012	-0.007	38.560	0.002	0.002	0.000	0.000	0.000	0.000
439	A	451	GLY	0	-0.025	-0.006	40.188	0.000	0.000	0.000	0.000	0.000	0.000
440	A	452	LEU	0	-0.002	0.007	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	453	ALA	0	0.015	0.036	46.336	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	454	LYS	1	0.909	0.957	48.340	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	455	ARG	1	0.956	0.976	51.647	-0.020	-0.020	0.000	0.000	0.000	0.000
444	A	456	ILE	0	-0.094	-0.052	52.880	0.000	0.000	0.000	0.000	0.000	0.000
445	A	457	GLY	0	0.014	0.009	55.804	0.000	0.000	0.000	0.000	0.000	0.000
446	A	458	SER	0	0.027	-0.002	55.815	0.000	0.000	0.000	0.000	0.000	0.000
447	A	459	ARG	1	0.883	0.936	51.151	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	460	LEU	0	0.059	0.051	48.359	0.001	0.001	0.000	0.000	0.000	0.000
449	A	461	LYS	1	0.877	0.943	48.151	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	462	ASN	0	-0.003	0.006	40.920	0.000	0.000	0.000	0.000	0.000	0.000
451	A	463	SER	0	-0.144	-0.094	44.055	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	464	TYR	0	-0.014	0.021	33.531	0.000	0.000	0.000	0.000	0.000	0.000
453	A	465	PRO	0	0.014	0.004	37.330	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	466	ARG	1	1.013	0.977	37.039	-0.025	-0.025	0.000	0.000	0.000	0.000
455	A	467	GLU	-1	-1.015	-1.000	33.711	0.038	0.038	0.000	0.000	0.000	0.000
456	A	468	LEU	0	-0.016	-0.009	31.158	0.003	0.003	0.000	0.000	0.000	0.000
457	A	469	VAL	0	-0.066	0.000	33.333	0.003	0.003	0.000	0.000	0.000	0.000
458	A	470	ARG	1	0.871	0.956	27.453	-0.082	-0.082	0.000	0.000	0.000	0.000
459	A	471	ASP	-1	-0.848	-0.942	29.202	0.065	0.065	0.000	0.000	0.000	0.000
460	A	472	GLY	0	-0.036	-0.021	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	473	LYN	0	-0.026	0.011	26.879	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	474	LEU	0	-0.010	-0.029	30.404	0.004	0.004	0.000	0.000	0.000	0.000
463	A	475	NME	0	0.051	0.057	32.291	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:6:ACE )