FMO DATABASE

FMODB ID: Q5JMY

Calculation Name: 2OAP-2-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester

Ligand 3-letter code: ANP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OAP

Chain ID: 2

ChEMBL ID:

UniProt ID: O29598

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	503
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10209770.051034
FMO2-HF: Nuclear repulsion	10006034.683064
FMO2-HF: Total energy	-203735.36797
FMO2-MP2: Total energy	-204330.890702

3D Structure Molmil

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(2:5:HIS)

Summations of interaction energy for fragment #1(2:5:HIS)

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.
-277.852	-265.336	8.962	-7.005	-14.474	0.009

Interaction energy analysis for fragmet #1(2:5:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.913

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	2	7	ASP	-1	-0.810	-0.879	3.563	-46.749	-43.319	0.034	-1.435	-2.029	-0.004
4	2	8	ILE	0	-0.062	-0.015	2.906	6.218	7.449	0.105	-0.404	-0.933	-0.002
5	2	9	LEU	0	0.018	0.021	3.404	6.014	6.589	0.013	-0.122	-0.467	0.000
33	2	37	GLN	0	0.015	-0.008	4.552	-2.153	-2.030	-0.001	-0.021	-0.101	0.000
87	2	91	LEU	0	-0.010	-0.013	2.162	-4.904	-3.901	3.306	-1.860	-2.448	-0.008
120	2	124	TYR	0	0.008	-0.012	4.857	-2.922	-2.837	-0.001	-0.002	-0.082	0.000
122	2	126	PHE	0	0.015	-0.008	2.461	-2.606	-0.921	2.509	-1.135	-3.058	0.011
123	2	127	ARG	1	0.803	0.882	3.555	24.462	25.654	0.238	-0.434	-0.996	0.000
124	2	128	ASP	-1	-0.854	-0.925	4.225	-20.814	-20.750	0.000	-0.010	-0.053	0.000
126	2	130	PHE	0	-0.053	-0.022	2.553	-5.032	-3.202	2.715	-1.260	-3.284	0.011
127	2	131	GLY	0	0.032	0.033	3.702	-4.361	-3.602	0.044	-0.193	-0.610	0.001
128	2	132	TYR	0	-0.047	-0.050	4.610	3.918	4.108	0.002	-0.045	-0.148	0.000
132	2	136	ASP	-1	-0.832	-0.873	4.595	-42.932	-42.823	-0.001	-0.010	-0.099	0.000
136	2	140	GLU	-1	-0.880	-0.932	4.304	-57.128	-56.888	-0.001	-0.074	-0.166	0.000
6	2	10	ARG	1	0.815	0.858	6.206	46.225	46.225	0.000	0.000	0.000	0.000
7	2	11	ARG	1	0.754	0.861	6.206	39.512	39.512	0.000	0.000	0.000	0.000
8	2	12	HIS	0	0.000	-0.011	8.784	1.148	1.148	0.000	0.000	0.000	0.000
9	2	13	ILE	0	0.005	0.016	9.587	1.995	1.995	0.000	0.000	0.000	0.000
10	2	14	ARG	1	0.866	0.969	11.190	17.966	17.966	0.000	0.000	0.000	0.000
11	2	15	SER	0	-0.020	-0.014	13.838	1.645	1.645	0.000	0.000	0.000	0.000
12	2	16	GLU	-1	-0.899	-0.954	13.362	-22.819	-22.819	0.000	0.000	0.000	0.000
13	2	17	ASP	-1	-0.942	-0.969	14.850	-14.335	-14.335	0.000	0.000	0.000	0.000
14	2	18	LEU	0	-0.033	-0.020	10.358	0.435	0.435	0.000	0.000	0.000	0.000
15	2	19	LEU	0	-0.038	-0.010	13.010	-0.122	-0.122	0.000	0.000	0.000	0.000
16	2	20	GLU	-1	-0.837	-0.919	15.764	-14.421	-14.421	0.000	0.000	0.000	0.000
17	2	21	THR	0	-0.075	-0.055	19.357	-0.228	-0.228	0.000	0.000	0.000	0.000
18	2	22	PRO	0	0.018	0.023	19.384	0.521	0.521	0.000	0.000	0.000	0.000
19	2	23	GLU	-1	-0.936	-0.963	22.112	-11.696	-11.696	0.000	0.000	0.000	0.000
20	2	24	PHE	0	-0.014	-0.017	20.892	0.259	0.259	0.000	0.000	0.000	0.000
21	2	25	GLY	0	-0.001	0.007	26.669	0.251	0.251	0.000	0.000	0.000	0.000
22	2	26	SER	0	-0.012	-0.032	30.394	-0.046	-0.046	0.000	0.000	0.000	0.000
23	2	27	GLY	0	0.048	0.040	33.007	0.043	0.043	0.000	0.000	0.000	0.000
24	2	28	SER	0	-0.059	-0.033	27.542	-0.291	-0.291	0.000	0.000	0.000	0.000
25	2	29	ARG	1	0.843	0.928	28.832	10.176	10.176	0.000	0.000	0.000	0.000
26	2	30	ILE	0	0.008	0.005	23.133	-0.187	-0.187	0.000	0.000	0.000	0.000
27	2	31	VAL	0	-0.096	-0.038	24.973	0.442	0.442	0.000	0.000	0.000	0.000
28	2	32	GLU	-1	-0.825	-0.882	20.630	-14.119	-14.119	0.000	0.000	0.000	0.000
29	2	33	GLU	-1	-0.849	-0.905	18.471	-15.085	-15.085	0.000	0.000	0.000	0.000
30	2	34	TYR	0	-0.060	-0.049	14.283	0.825	0.825	0.000	0.000	0.000	0.000
31	2	35	TRP	0	0.014	0.002	12.044	-0.280	-0.280	0.000	0.000	0.000	0.000
32	2	36	ILE	0	-0.078	-0.023	8.286	-0.161	-0.161	0.000	0.000	0.000	0.000
34	2	38	GLU	-1	-0.903	-0.927	8.015	-21.654	-21.654	0.000	0.000	0.000	0.000
35	2	39	PRO	0	-0.014	-0.006	9.118	-3.308	-3.308	0.000	0.000	0.000	0.000
36	2	40	PHE	0	-0.008	-0.026	6.594	0.873	0.873	0.000	0.000	0.000	0.000
37	2	41	THR	0	0.040	0.015	7.551	1.664	1.664	0.000	0.000	0.000	0.000
38	2	42	LYS	1	0.875	0.928	10.136	16.501	16.501	0.000	0.000	0.000	0.000
39	2	43	ALA	0	0.014	0.029	13.321	0.055	0.055	0.000	0.000	0.000	0.000
40	2	44	ILE	0	0.012	-0.003	15.456	0.451	0.451	0.000	0.000	0.000	0.000
41	2	45	ILE	0	-0.025	-0.007	18.754	0.178	0.178	0.000	0.000	0.000	0.000
42	2	46	VAL	0	0.015	0.007	21.603	0.353	0.353	0.000	0.000	0.000	0.000
43	2	47	GLU	-1	-0.815	-0.903	24.561	-9.720	-9.720	0.000	0.000	0.000	0.000
44	2	48	ASN	0	0.001	-0.009	27.356	-0.051	-0.051	0.000	0.000	0.000	0.000
45	2	49	GLU	-1	-0.911	-0.962	30.023	-8.826	-8.826	0.000	0.000	0.000	0.000
46	2	50	ASP	-1	-0.935	-0.967	33.240	-8.389	-8.389	0.000	0.000	0.000	0.000
47	2	51	GLU	-1	-0.902	-0.948	30.498	-9.528	-9.528	0.000	0.000	0.000	0.000
48	2	52	PHE	0	-0.084	-0.033	33.393	-0.001	-0.001	0.000	0.000	0.000	0.000
49	2	53	ARG	1	0.760	0.875	27.686	10.215	10.215	0.000	0.000	0.000	0.000
50	2	54	ASN	0	0.002	-0.002	24.707	0.230	0.230	0.000	0.000	0.000	0.000
51	2	55	VAL	0	-0.028	-0.008	23.663	0.033	0.033	0.000	0.000	0.000	0.000
52	2	56	TYR	0	-0.062	-0.062	14.096	-0.341	-0.341	0.000	0.000	0.000	0.000
53	2	57	TYR	0	0.031	-0.001	18.402	-0.136	-0.136	0.000	0.000	0.000	0.000
54	2	58	ALA	0	-0.008	0.001	12.870	-0.668	-0.668	0.000	0.000	0.000	0.000
55	2	59	LEU	0	0.003	0.017	13.831	0.679	0.679	0.000	0.000	0.000	0.000
56	2	60	GLU	-1	-0.776	-0.865	8.739	-25.385	-25.385	0.000	0.000	0.000	0.000
57	2	61	PRO	0	0.005	0.018	9.073	1.291	1.291	0.000	0.000	0.000	0.000
58	2	62	THR	0	0.048	0.028	12.072	0.146	0.146	0.000	0.000	0.000	0.000
59	2	63	VAL	0	-0.033	-0.016	13.745	-0.109	-0.109	0.000	0.000	0.000	0.000
60	2	64	SER	0	-0.017	-0.026	16.495	0.237	0.237	0.000	0.000	0.000	0.000
61	2	65	SER	0	0.022	-0.004	18.936	-0.507	-0.507	0.000	0.000	0.000	0.000
62	2	66	GLU	-1	-0.868	-0.914	20.740	-11.146	-11.146	0.000	0.000	0.000	0.000
63	2	67	GLU	-1	-0.809	-0.885	16.908	-14.298	-14.298	0.000	0.000	0.000	0.000
64	2	68	ALA	0	0.010	0.001	15.765	-0.553	-0.553	0.000	0.000	0.000	0.000
65	2	69	GLU	-1	-0.922	-0.951	16.654	-11.952	-11.952	0.000	0.000	0.000	0.000
66	2	70	VAL	0	-0.046	-0.026	17.355	-0.098	-0.098	0.000	0.000	0.000	0.000
67	2	71	ILE	0	-0.011	-0.013	11.868	-0.422	-0.422	0.000	0.000	0.000	0.000
68	2	72	SER	0	-0.012	0.000	14.313	-0.648	-0.648	0.000	0.000	0.000	0.000
69	2	73	ALA	0	0.018	0.013	16.055	-0.119	-0.119	0.000	0.000	0.000	0.000
70	2	74	LEU	0	0.003	-0.004	14.190	-0.018	-0.018	0.000	0.000	0.000	0.000
71	2	75	TYR	0	-0.003	-0.009	10.013	0.358	0.358	0.000	0.000	0.000	0.000
72	2	76	ASP	-1	-0.825	-0.915	13.902	-13.835	-13.835	0.000	0.000	0.000	0.000
73	2	77	ASP	-1	-0.898	-0.943	17.348	-12.186	-12.186	0.000	0.000	0.000	0.000
74	2	78	LEU	0	-0.022	-0.021	11.906	-0.063	-0.063	0.000	0.000	0.000	0.000
75	2	79	LYS	1	0.833	0.920	14.375	14.596	14.596	0.000	0.000	0.000	0.000
76	2	80	LYS	1	0.790	0.898	15.327	12.780	12.780	0.000	0.000	0.000	0.000
77	2	81	ILE	0	-0.063	-0.017	14.249	0.371	0.371	0.000	0.000	0.000	0.000
78	2	82	LEU	0	0.039	0.008	14.164	-0.664	-0.664	0.000	0.000	0.000	0.000
79	2	83	VAL	0	0.007	0.000	12.345	-0.746	-0.746	0.000	0.000	0.000	0.000
80	2	84	LEU	0	0.014	0.008	9.101	-1.355	-1.355	0.000	0.000	0.000	0.000
81	2	85	GLN	0	0.005	-0.003	8.267	-1.943	-1.943	0.000	0.000	0.000	0.000
82	2	86	ASP	-1	-0.839	-0.879	10.454	-18.707	-18.707	0.000	0.000	0.000	0.000
83	2	87	VAL	0	-0.032	-0.031	9.587	-1.764	-1.764	0.000	0.000	0.000	0.000
84	2	88	SER	0	-0.117	-0.073	10.612	-1.055	-1.055	0.000	0.000	0.000	0.000
85	2	89	VAL	0	0.000	0.004	10.812	-0.067	-0.067	0.000	0.000	0.000	0.000
86	2	90	ASP	-1	-0.836	-0.910	8.613	-35.130	-35.130	0.000	0.000	0.000	0.000
88	2	92	GLU	-1	-0.806	-0.878	6.354	-38.370	-38.370	0.000	0.000	0.000	0.000
89	2	93	GLU	-1	-0.915	-0.965	7.445	-18.631	-18.631	0.000	0.000	0.000	0.000
90	2	94	ARG	1	0.826	0.911	6.558	30.517	30.517	0.000	0.000	0.000	0.000
91	2	95	ALA	0	0.020	0.017	5.793	1.536	1.536	0.000	0.000	0.000	0.000
92	2	96	GLU	-1	-0.858	-0.906	7.676	-17.890	-17.890	0.000	0.000	0.000	0.000
93	2	97	VAL	0	-0.074	-0.042	11.339	1.850	1.850	0.000	0.000	0.000	0.000
94	2	98	LEU	0	0.002	0.011	7.964	1.455	1.455	0.000	0.000	0.000	0.000
95	2	99	VAL	0	0.024	0.007	9.931	1.291	1.291	0.000	0.000	0.000	0.000
96	2	100	ARG	1	0.846	0.903	12.346	19.079	19.079	0.000	0.000	0.000	0.000
97	2	101	ALA	0	-0.032	-0.013	14.303	1.178	1.178	0.000	0.000	0.000	0.000
98	2	102	ILE	0	0.024	0.012	11.290	0.885	0.885	0.000	0.000	0.000	0.000
99	2	103	GLU	-1	-0.913	-0.961	15.490	-14.059	-14.059	0.000	0.000	0.000	0.000
100	2	104	LYS	1	0.803	0.895	18.194	13.218	13.218	0.000	0.000	0.000	0.000
101	2	105	LEU	0	0.009	0.006	17.606	0.550	0.550	0.000	0.000	0.000	0.000
102	2	106	SER	0	0.002	-0.006	18.779	0.353	0.353	0.000	0.000	0.000	0.000
103	2	107	LYS	1	0.943	0.972	20.690	11.933	11.933	0.000	0.000	0.000	0.000
104	2	108	GLU	-1	-0.906	-0.942	23.349	-11.188	-11.188	0.000	0.000	0.000	0.000
105	2	109	TYR	0	-0.051	-0.027	22.128	0.420	0.420	0.000	0.000	0.000	0.000
106	2	110	ALA	0	-0.033	-0.012	25.419	0.196	0.196	0.000	0.000	0.000	0.000
107	2	111	VAL	0	0.006	0.018	21.535	0.227	0.227	0.000	0.000	0.000	0.000
108	2	112	SER	0	-0.046	-0.032	21.516	-0.282	-0.282	0.000	0.000	0.000	0.000
109	2	113	PHE	0	0.026	0.016	17.674	0.245	0.245	0.000	0.000	0.000	0.000
110	2	114	THR	0	0.015	0.006	19.070	0.069	0.069	0.000	0.000	0.000	0.000
111	2	115	ASP	-1	-0.873	-0.937	17.423	-14.988	-14.988	0.000	0.000	0.000	0.000
112	2	116	ASN	0	0.035	0.015	15.528	-0.714	-0.714	0.000	0.000	0.000	0.000
113	2	117	PHE	0	0.040	0.016	14.397	-0.729	-0.729	0.000	0.000	0.000	0.000
114	2	118	TYR	0	0.005	0.000	12.337	-0.303	-0.303	0.000	0.000	0.000	0.000
115	2	119	SER	0	-0.052	-0.060	11.017	-0.713	-0.713	0.000	0.000	0.000	0.000
116	2	120	ARG	1	0.756	0.868	10.487	14.457	14.457	0.000	0.000	0.000	0.000
117	2	121	MET	0	0.016	0.007	9.814	-0.764	-0.764	0.000	0.000	0.000	0.000
118	2	122	LEU	0	-0.042	-0.021	7.556	-0.808	-0.808	0.000	0.000	0.000	0.000
119	2	123	TYR	0	-0.031	-0.047	5.074	-3.180	-3.180	0.000	0.000	0.000	0.000
121	2	125	LEU	0	-0.032	-0.007	7.181	0.093	0.093	0.000	0.000	0.000	0.000
125	2	129	PHE	0	-0.029	-0.007	6.314	1.691	1.691	0.000	0.000	0.000	0.000
129	2	133	GLY	0	0.001	0.004	7.066	2.484	2.484	0.000	0.000	0.000	0.000
130	2	134	LEU	0	0.002	-0.017	8.594	-1.106	-1.106	0.000	0.000	0.000	0.000
131	2	135	ILE	0	0.031	0.020	10.827	0.585	0.585	0.000	0.000	0.000	0.000
133	2	137	PRO	0	0.078	0.032	7.894	-1.598	-1.598	0.000	0.000	0.000	0.000
134	2	138	LEU	0	0.034	0.018	9.244	0.406	0.406	0.000	0.000	0.000	0.000
135	2	139	MET	0	-0.031	-0.011	8.593	1.555	1.555	0.000	0.000	0.000	0.000
137	2	141	ASP	-1	-0.718	-0.814	7.976	-20.377	-20.377	0.000	0.000	0.000	0.000
138	2	142	THR	0	-0.004	-0.003	10.935	1.051	1.051	0.000	0.000	0.000	0.000
139	2	143	ASN	0	-0.060	-0.032	12.995	2.265	2.265	0.000	0.000	0.000	0.000
140	2	144	VAL	0	-0.017	0.012	14.141	1.472	1.472	0.000	0.000	0.000	0.000
141	2	145	GLU	-1	-0.816	-0.872	15.069	-15.587	-15.587	0.000	0.000	0.000	0.000
142	2	146	ASP	-1	-0.816	-0.911	16.953	-15.307	-15.307	0.000	0.000	0.000	0.000
143	2	147	ILE	0	0.015	0.004	13.473	0.107	0.107	0.000	0.000	0.000	0.000
144	2	148	SER	0	-0.035	-0.027	18.143	0.137	0.137	0.000	0.000	0.000	0.000
145	2	149	CYS	0	-0.012	0.010	18.868	0.113	0.113	0.000	0.000	0.000	0.000
146	2	150	ASP	-1	-0.821	-0.915	21.074	-11.728	-11.728	0.000	0.000	0.000	0.000
147	2	151	GLY	0	-0.015	-0.008	23.791	0.461	0.461	0.000	0.000	0.000	0.000
148	2	152	TYR	0	-0.094	-0.069	23.978	-0.038	-0.038	0.000	0.000	0.000	0.000
149	2	153	ASN	0	-0.057	-0.054	23.736	0.267	0.267	0.000	0.000	0.000	0.000
150	2	154	ILE	0	-0.066	-0.010	24.368	0.353	0.353	0.000	0.000	0.000	0.000
151	2	155	PRO	0	0.008	0.008	21.795	-0.471	-0.471	0.000	0.000	0.000	0.000
152	2	156	ILE	0	-0.011	-0.006	16.350	0.060	0.060	0.000	0.000	0.000	0.000
153	2	157	PHE	0	0.027	0.015	20.240	0.196	0.196	0.000	0.000	0.000	0.000
154	2	158	ILE	0	-0.019	-0.012	16.719	-0.751	-0.751	0.000	0.000	0.000	0.000
155	2	159	TYR	0	-0.066	-0.020	20.010	0.919	0.919	0.000	0.000	0.000	0.000
156	2	160	HIS	0	0.039	0.011	18.098	-0.264	-0.264	0.000	0.000	0.000	0.000
157	2	161	GLN	0	-0.040	-0.034	17.818	0.929	0.929	0.000	0.000	0.000	0.000
158	2	162	LYS	1	0.794	0.889	21.163	14.430	14.430	0.000	0.000	0.000	0.000
159	2	163	TYR	0	-0.008	-0.053	21.746	0.912	0.912	0.000	0.000	0.000	0.000
160	2	164	GLY	0	-0.007	-0.001	23.995	0.520	0.520	0.000	0.000	0.000	0.000
161	2	165	ASN	0	-0.060	-0.029	23.352	-0.806	-0.806	0.000	0.000	0.000	0.000
162	2	166	VAL	0	0.018	0.012	21.177	0.388	0.388	0.000	0.000	0.000	0.000
163	2	167	GLU	-1	-0.822	-0.899	22.429	-11.515	-11.515	0.000	0.000	0.000	0.000
164	2	168	THR	0	-0.004	-0.014	17.236	-0.256	-0.256	0.000	0.000	0.000	0.000
165	2	169	ASN	0	-0.003	-0.006	16.590	-0.055	-0.055	0.000	0.000	0.000	0.000
166	2	170	ILE	0	-0.005	0.015	13.254	0.216	0.216	0.000	0.000	0.000	0.000
167	2	171	VAL	0	0.037	0.012	17.377	0.344	0.344	0.000	0.000	0.000	0.000
168	2	172	LEU	0	-0.038	-0.023	15.595	-0.286	-0.286	0.000	0.000	0.000	0.000
169	2	173	ASP	-1	-0.743	-0.847	19.638	-11.925	-11.925	0.000	0.000	0.000	0.000
170	2	174	GLN	0	0.015	-0.017	21.653	-0.381	-0.381	0.000	0.000	0.000	0.000
171	2	175	GLU	-1	-0.920	-0.943	20.372	-12.254	-12.254	0.000	0.000	0.000	0.000
172	2	176	LYS	1	0.842	0.900	16.664	12.673	12.673	0.000	0.000	0.000	0.000
173	2	177	LEU	0	-0.029	-0.004	17.494	-0.814	-0.814	0.000	0.000	0.000	0.000
174	2	178	ASP	-1	-0.768	-0.837	19.593	-11.829	-11.829	0.000	0.000	0.000	0.000
175	2	179	ARG	1	0.918	0.956	13.299	15.973	15.973	0.000	0.000	0.000	0.000
176	2	180	MET	0	-0.030	0.002	11.967	-0.981	-0.981	0.000	0.000	0.000	0.000
177	2	181	VAL	0	0.043	0.022	16.147	-0.707	-0.707	0.000	0.000	0.000	0.000
178	2	182	LEU	0	-0.019	0.009	18.453	-0.268	-0.268	0.000	0.000	0.000	0.000
179	2	183	ARG	1	0.900	0.957	9.976	20.143	20.143	0.000	0.000	0.000	0.000
180	2	184	LEU	0	0.004	-0.006	12.997	-0.917	-0.917	0.000	0.000	0.000	0.000
181	2	185	THR	0	-0.015	-0.020	15.043	-0.141	-0.141	0.000	0.000	0.000	0.000
182	2	186	GLN	0	-0.011	0.008	14.407	-0.701	-0.701	0.000	0.000	0.000	0.000
183	2	187	ARG	1	0.838	0.915	5.884	29.999	29.999	0.000	0.000	0.000	0.000
184	2	188	SER	0	-0.022	-0.023	13.505	-1.160	-1.160	0.000	0.000	0.000	0.000
185	2	189	GLY	0	-0.041	-0.016	16.194	0.790	0.790	0.000	0.000	0.000	0.000
186	2	190	LYS	1	0.820	0.905	18.257	14.014	14.014	0.000	0.000	0.000	0.000
187	2	191	HIS	0	0.016	-0.002	20.088	-0.371	-0.371	0.000	0.000	0.000	0.000
188	2	192	ILE	0	-0.020	0.004	21.846	0.220	0.220	0.000	0.000	0.000	0.000
189	2	193	SER	0	-0.033	-0.021	24.295	0.067	0.067	0.000	0.000	0.000	0.000
190	2	194	ILE	0	0.063	0.015	26.969	0.042	0.042	0.000	0.000	0.000	0.000
191	2	195	ALA	0	-0.006	0.012	30.420	0.205	0.205	0.000	0.000	0.000	0.000
192	2	196	ASN	0	-0.053	-0.033	28.576	0.257	0.257	0.000	0.000	0.000	0.000
193	2	197	PRO	0	0.055	0.038	27.521	-0.449	-0.449	0.000	0.000	0.000	0.000
194	2	198	ILE	0	0.020	0.007	26.580	-0.184	-0.184	0.000	0.000	0.000	0.000
195	2	199	VAL	0	-0.017	-0.014	21.811	0.108	0.108	0.000	0.000	0.000	0.000
196	2	200	ASP	-1	-0.757	-0.809	23.006	-13.139	-13.139	0.000	0.000	0.000	0.000
197	2	201	ALA	0	-0.029	-0.024	19.118	0.311	0.311	0.000	0.000	0.000	0.000
198	2	202	THR	0	-0.008	-0.012	16.675	0.132	0.132	0.000	0.000	0.000	0.000
199	2	203	LEU	0	0.048	0.033	11.720	0.107	0.107	0.000	0.000	0.000	0.000
200	2	204	PRO	0	-0.015	-0.008	9.255	0.171	0.171	0.000	0.000	0.000	0.000
201	2	205	ASP	-1	-0.852	-0.892	8.499	-27.446	-27.446	0.000	0.000	0.000	0.000
202	2	206	GLY	0	0.037	0.013	10.484	0.474	0.474	0.000	0.000	0.000	0.000
203	2	207	SER	0	-0.074	-0.067	12.036	1.813	1.813	0.000	0.000	0.000	0.000
204	2	208	ARG	1	0.775	0.866	14.540	13.586	13.586	0.000	0.000	0.000	0.000
205	2	209	LEU	0	-0.010	-0.002	16.480	-0.011	-0.011	0.000	0.000	0.000	0.000
206	2	210	GLN	0	-0.049	-0.043	18.501	1.104	1.104	0.000	0.000	0.000	0.000
207	2	211	ALA	0	0.013	0.006	20.580	-0.270	-0.270	0.000	0.000	0.000	0.000
208	2	212	THR	0	-0.008	-0.016	22.615	0.522	0.522	0.000	0.000	0.000	0.000
209	2	213	PHE	0	0.016	-0.011	22.955	-0.304	-0.304	0.000	0.000	0.000	0.000
210	2	214	GLY	0	0.029	0.022	25.821	0.415	0.415	0.000	0.000	0.000	0.000
211	2	215	THR	0	-0.003	-0.029	28.116	-0.095	-0.095	0.000	0.000	0.000	0.000
212	2	216	GLU	-1	-0.995	-0.977	31.173	-8.526	-8.526	0.000	0.000	0.000	0.000
213	2	217	VAL	0	-0.008	0.000	30.838	0.283	0.283	0.000	0.000	0.000	0.000
214	2	218	THR	0	-0.027	-0.011	28.177	-0.163	-0.163	0.000	0.000	0.000	0.000
215	2	219	PRO	0	0.061	0.037	30.431	-0.129	-0.129	0.000	0.000	0.000	0.000
216	2	220	ARG	1	0.924	0.951	29.311	9.711	9.711	0.000	0.000	0.000	0.000
217	2	221	GLY	0	0.025	0.013	27.254	-0.195	-0.195	0.000	0.000	0.000	0.000
218	2	222	SER	0	-0.025	-0.035	23.177	0.054	0.054	0.000	0.000	0.000	0.000
219	2	223	SER	0	0.007	0.009	22.691	-0.109	-0.109	0.000	0.000	0.000	0.000
220	2	224	PHE	0	-0.003	-0.022	16.264	-0.183	-0.183	0.000	0.000	0.000	0.000
221	2	225	THR	0	0.003	0.008	20.517	0.171	0.171	0.000	0.000	0.000	0.000
222	2	226	ILE	0	-0.028	-0.011	13.970	-0.015	-0.015	0.000	0.000	0.000	0.000
223	2	227	ARG	1	0.894	0.962	17.444	16.700	16.700	0.000	0.000	0.000	0.000
224	2	228	LYS	1	0.821	0.890	11.052	24.330	24.330	0.000	0.000	0.000	0.000
225	2	229	PHE	0	-0.036	-0.013	12.964	1.869	1.869	0.000	0.000	0.000	0.000
226	2	230	THR	0	-0.028	-0.004	12.963	-1.301	-1.301	0.000	0.000	0.000	0.000
227	2	231	ILE	0	0.049	0.030	7.882	1.013	1.013	0.000	0.000	0.000	0.000
228	2	232	GLU	-1	-0.843	-0.941	12.128	-23.125	-23.125	0.000	0.000	0.000	0.000
229	2	233	PRO	0	-0.048	-0.022	14.598	0.727	0.727	0.000	0.000	0.000	0.000
230	2	234	LEU	0	-0.011	0.005	18.289	0.318	0.318	0.000	0.000	0.000	0.000
231	2	235	THR	0	0.016	-0.002	21.114	0.559	0.559	0.000	0.000	0.000	0.000
232	2	236	PRO	0	0.014	-0.008	23.909	0.146	0.146	0.000	0.000	0.000	0.000
233	2	237	ILE	0	0.036	0.015	26.190	0.357	0.357	0.000	0.000	0.000	0.000
234	2	238	ASP	-1	-0.755	-0.870	22.331	-14.284	-14.284	0.000	0.000	0.000	0.000
235	2	239	LEU	0	-0.039	-0.036	25.245	0.185	0.185	0.000	0.000	0.000	0.000
236	2	240	ILE	0	0.001	0.013	27.785	0.378	0.378	0.000	0.000	0.000	0.000
237	2	241	GLU	-1	-0.848	-0.894	25.315	-12.203	-12.203	0.000	0.000	0.000	0.000
238	2	242	LYS	1	0.844	0.917	21.911	14.159	14.159	0.000	0.000	0.000	0.000
239	2	243	GLY	0	0.027	0.025	27.998	0.103	0.103	0.000	0.000	0.000	0.000
240	2	244	THR	0	-0.030	0.001	27.271	0.263	0.263	0.000	0.000	0.000	0.000
241	2	245	VAL	0	0.007	-0.018	29.880	0.246	0.246	0.000	0.000	0.000	0.000
242	2	246	PRO	0	0.018	0.020	32.449	-0.109	-0.109	0.000	0.000	0.000	0.000
243	2	247	SER	0	0.014	-0.022	34.339	-0.006	-0.006	0.000	0.000	0.000	0.000
244	2	248	GLY	0	0.016	0.009	35.297	0.011	0.011	0.000	0.000	0.000	0.000
245	2	249	VAL	0	0.019	0.010	35.151	0.109	0.109	0.000	0.000	0.000	0.000
246	2	250	LEU	0	-0.002	-0.005	30.145	-0.048	-0.048	0.000	0.000	0.000	0.000
247	2	251	ALA	0	0.008	0.017	34.183	-0.067	-0.067	0.000	0.000	0.000	0.000
248	2	252	TYR	0	-0.005	-0.037	36.899	0.008	0.008	0.000	0.000	0.000	0.000
249	2	253	LEU	0	-0.029	-0.023	33.357	0.053	0.053	0.000	0.000	0.000	0.000
250	2	254	TRP	0	-0.016	0.002	34.076	-0.097	-0.097	0.000	0.000	0.000	0.000
251	2	255	LEU	0	0.025	0.009	35.139	0.019	0.019	0.000	0.000	0.000	0.000
252	2	256	ALA	0	-0.021	-0.010	37.277	0.104	0.104	0.000	0.000	0.000	0.000
253	2	257	ILE	0	-0.017	-0.010	31.339	0.073	0.073	0.000	0.000	0.000	0.000
254	2	258	GLU	-1	-0.826	-0.861	35.686	-8.313	-8.313	0.000	0.000	0.000	0.000
255	2	259	HIS	0	0.006	-0.005	37.330	0.128	0.128	0.000	0.000	0.000	0.000
256	2	260	LYS	1	0.846	0.926	37.152	8.535	8.535	0.000	0.000	0.000	0.000
257	2	261	PHE	0	0.012	-0.001	38.498	0.072	0.072	0.000	0.000	0.000	0.000
258	2	262	SER	0	0.036	0.049	36.472	-0.346	-0.346	0.000	0.000	0.000	0.000
259	2	263	ALA	0	-0.001	-0.006	34.357	0.209	0.209	0.000	0.000	0.000	0.000
260	2	264	ILE	0	0.000	-0.002	33.073	-0.267	-0.267	0.000	0.000	0.000	0.000
261	2	265	VAL	0	-0.019	0.001	28.954	0.196	0.196	0.000	0.000	0.000	0.000
262	2	266	VAL	0	0.024	0.000	31.174	-0.257	-0.257	0.000	0.000	0.000	0.000
263	2	267	GLY	0	0.066	0.018	31.440	-0.164	-0.164	0.000	0.000	0.000	0.000
264	2	268	GLU	-1	-0.760	-0.870	29.860	-10.146	-10.146	0.000	0.000	0.000	0.000
265	2	269	THR	0	-0.036	-0.004	25.984	-0.611	-0.611	0.000	0.000	0.000	0.000
266	2	270	ALA	0	0.031	0.001	23.395	0.108	0.108	0.000	0.000	0.000	0.000
267	2	271	SER	0	-0.067	-0.046	24.550	-0.226	-0.226	0.000	0.000	0.000	0.000
268	2	272	GLY	0	0.042	0.017	23.783	0.228	0.228	0.000	0.000	0.000	0.000
269	2	273	LYS	1	0.792	0.920	24.869	11.474	11.474	0.000	0.000	0.000	0.000
270	2	274	THR	0	0.061	0.006	21.434	0.494	0.494	0.000	0.000	0.000	0.000
271	2	275	THR	0	-0.006	0.005	21.021	-0.045	-0.045	0.000	0.000	0.000	0.000
272	2	276	THR	0	0.001	-0.012	22.957	-0.080	-0.080	0.000	0.000	0.000	0.000
273	2	277	LEU	0	0.005	0.010	25.350	0.241	0.241	0.000	0.000	0.000	0.000
274	2	278	ASN	0	0.021	-0.017	20.312	-0.393	-0.393	0.000	0.000	0.000	0.000
275	2	279	ALA	0	0.024	0.020	23.829	0.009	0.009	0.000	0.000	0.000	0.000
276	2	280	ILE	0	-0.008	-0.009	25.345	0.255	0.255	0.000	0.000	0.000	0.000
277	2	281	MET	0	-0.021	0.003	25.658	0.292	0.292	0.000	0.000	0.000	0.000
278	2	282	MET	0	-0.044	-0.011	21.852	-0.076	-0.076	0.000	0.000	0.000	0.000
279	2	283	PHE	0	0.000	0.006	26.821	0.136	0.136	0.000	0.000	0.000	0.000
280	2	284	ILE	0	0.000	0.022	27.638	0.432	0.432	0.000	0.000	0.000	0.000
281	2	285	PRO	0	0.021	0.020	30.723	-0.175	-0.175	0.000	0.000	0.000	0.000
282	2	286	PRO	0	0.003	-0.011	30.258	-0.043	-0.043	0.000	0.000	0.000	0.000
283	2	287	ASP	-1	-0.861	-0.911	30.540	-9.623	-9.623	0.000	0.000	0.000	0.000
284	2	288	ALA	0	-0.019	0.017	32.824	0.066	0.066	0.000	0.000	0.000	0.000
285	2	289	LYS	1	0.897	0.960	29.688	9.812	9.812	0.000	0.000	0.000	0.000
286	2	290	VAL	0	0.022	0.006	26.976	0.214	0.214	0.000	0.000	0.000	0.000
287	2	291	VAL	0	-0.013	-0.013	27.646	-0.154	-0.154	0.000	0.000	0.000	0.000
288	2	292	SER	0	-0.023	-0.003	23.576	0.046	0.046	0.000	0.000	0.000	0.000
289	2	293	ILE	0	0.002	0.013	25.054	-0.236	-0.236	0.000	0.000	0.000	0.000
290	2	294	GLU	-1	-0.752	-0.866	20.656	-15.354	-15.354	0.000	0.000	0.000	0.000
291	2	295	ASP	-1	-0.785	-0.898	23.158	-12.184	-12.184	0.000	0.000	0.000	0.000
292	2	296	THR	0	-0.060	-0.033	16.938	-0.560	-0.560	0.000	0.000	0.000	0.000
293	2	297	ARG	1	0.803	0.896	15.555	17.246	17.246	0.000	0.000	0.000	0.000
294	2	298	GLU	-1	-0.856	-0.908	15.930	-16.883	-16.883	0.000	0.000	0.000	0.000
295	2	299	ILE	0	-0.034	-0.016	17.508	-0.501	-0.501	0.000	0.000	0.000	0.000
296	2	300	LYS	1	0.850	0.911	13.309	21.343	21.343	0.000	0.000	0.000	0.000
297	2	301	LEU	0	0.030	0.030	18.554	0.327	0.327	0.000	0.000	0.000	0.000
298	2	302	TYR	0	-0.013	-0.023	20.243	-0.642	-0.642	0.000	0.000	0.000	0.000
299	2	303	HIS	0	0.001	-0.008	22.170	0.295	0.295	0.000	0.000	0.000	0.000
300	2	304	GLU	-1	-0.915	-0.954	24.208	-12.235	-12.235	0.000	0.000	0.000	0.000
301	2	305	ASN	0	-0.050	-0.022	25.760	-0.216	-0.216	0.000	0.000	0.000	0.000
302	2	306	TRP	0	-0.051	-0.040	19.773	0.011	0.011	0.000	0.000	0.000	0.000
303	2	307	ILE	0	-0.020	-0.008	24.819	-0.189	-0.189	0.000	0.000	0.000	0.000
304	2	308	ALA	0	-0.011	-0.002	20.921	0.181	0.181	0.000	0.000	0.000	0.000
305	2	309	GLU	-1	-0.918	-0.967	22.407	-11.314	-11.314	0.000	0.000	0.000	0.000
306	2	310	VAL	0	-0.030	-0.031	19.397	-0.281	-0.281	0.000	0.000	0.000	0.000
307	2	311	THR	0	-0.046	-0.027	22.774	0.402	0.402	0.000	0.000	0.000	0.000
308	2	312	ARG	1	0.920	0.972	22.997	10.993	10.993	0.000	0.000	0.000	0.000
309	2	313	THR	0	0.044	-0.002	22.110	0.648	0.648	0.000	0.000	0.000	0.000
310	2	314	GLY	0	0.002	-0.025	24.772	-0.287	-0.287	0.000	0.000	0.000	0.000
311	2	319	GLU	-1	-1.029	-0.996	27.315	-9.753	-9.753	0.000	0.000	0.000	0.000
312	2	320	ILE	0	0.000	-0.002	27.454	0.165	0.165	0.000	0.000	0.000	0.000
313	2	321	ASP	-1	-0.750	-0.842	27.937	-10.022	-10.022	0.000	0.000	0.000	0.000
314	2	322	MET	0	0.065	0.016	27.399	-0.058	-0.058	0.000	0.000	0.000	0.000
315	2	323	TYR	0	-0.079	-0.048	29.851	0.291	0.291	0.000	0.000	0.000	0.000
316	2	324	ASP	-1	-0.931	-0.981	32.033	-8.943	-8.943	0.000	0.000	0.000	0.000
317	2	325	LEU	0	-0.001	0.007	26.628	0.184	0.184	0.000	0.000	0.000	0.000
318	2	326	LEU	0	0.015	0.002	30.842	0.175	0.175	0.000	0.000	0.000	0.000
319	2	327	ARG	1	0.880	0.941	32.879	8.448	8.448	0.000	0.000	0.000	0.000
320	2	328	ALA	0	-0.021	0.000	32.640	0.272	0.272	0.000	0.000	0.000	0.000
321	2	329	ALA	0	0.046	0.017	31.425	0.186	0.186	0.000	0.000	0.000	0.000
322	2	330	LEU	0	-0.010	-0.012	33.455	0.151	0.151	0.000	0.000	0.000	0.000
323	2	331	ARG	1	0.852	0.938	36.773	8.023	8.023	0.000	0.000	0.000	0.000
324	2	332	GLN	0	-0.053	-0.012	33.990	0.188	0.188	0.000	0.000	0.000	0.000
325	2	333	ARG	1	0.941	0.961	36.981	7.856	7.856	0.000	0.000	0.000	0.000
326	2	334	PRO	0	-0.007	0.010	33.006	-0.043	-0.043	0.000	0.000	0.000	0.000
327	2	335	ASP	-1	-0.857	-0.921	34.104	-8.613	-8.613	0.000	0.000	0.000	0.000
328	2	336	TYR	0	-0.025	-0.059	31.066	0.136	0.136	0.000	0.000	0.000	0.000
329	2	337	ILE	0	-0.014	-0.004	30.833	-0.226	-0.226	0.000	0.000	0.000	0.000
330	2	338	ILE	0	-0.009	-0.007	25.948	0.086	0.086	0.000	0.000	0.000	0.000
331	2	339	VAL	0	0.008	-0.005	27.952	-0.088	-0.088	0.000	0.000	0.000	0.000
332	2	340	GLY	0	0.062	0.046	25.059	-0.215	-0.215	0.000	0.000	0.000	0.000
333	2	341	GLU	-1	-0.977	-1.010	25.782	-11.801	-11.801	0.000	0.000	0.000	0.000
334	2	342	VAL	0	-0.063	-0.006	28.043	0.040	0.040	0.000	0.000	0.000	0.000
335	2	343	ARG	1	0.915	0.947	24.919	11.746	11.746	0.000	0.000	0.000	0.000
336	2	344	GLY	0	0.003	-0.010	31.800	0.163	0.163	0.000	0.000	0.000	0.000
337	2	345	ARG	1	0.977	1.002	34.723	8.589	8.589	0.000	0.000	0.000	0.000
338	2	346	GLU	-1	-0.789	-0.895	31.535	-9.468	-9.468	0.000	0.000	0.000	0.000
339	2	347	ALA	0	0.047	0.024	35.039	0.032	0.032	0.000	0.000	0.000	0.000
340	2	348	GLN	0	-0.021	-0.014	36.369	0.322	0.322	0.000	0.000	0.000	0.000
341	2	349	THR	0	-0.038	-0.023	36.269	0.242	0.242	0.000	0.000	0.000	0.000
342	2	350	LEU	0	0.039	0.026	33.364	0.051	0.051	0.000	0.000	0.000	0.000
343	2	351	PHE	0	0.038	0.000	36.317	0.051	0.051	0.000	0.000	0.000	0.000
344	2	352	GLN	0	-0.011	-0.019	39.683	0.274	0.274	0.000	0.000	0.000	0.000
345	2	353	ALA	0	0.003	0.023	36.774	0.139	0.139	0.000	0.000	0.000	0.000
346	2	354	MET	0	-0.018	0.010	36.280	0.123	0.123	0.000	0.000	0.000	0.000
347	2	355	SER	0	-0.053	-0.018	40.085	0.179	0.179	0.000	0.000	0.000	0.000
348	2	356	THR	0	-0.063	-0.052	41.356	0.099	0.099	0.000	0.000	0.000	0.000
349	2	357	GLY	0	0.019	0.025	41.850	0.022	0.022	0.000	0.000	0.000	0.000
350	2	358	HIS	0	-0.079	-0.042	36.341	-0.129	-0.129	0.000	0.000	0.000	0.000
351	2	359	ALA	0	0.025	0.036	34.853	0.067	0.067	0.000	0.000	0.000	0.000
352	2	360	SER	0	-0.037	-0.037	33.810	-0.351	-0.351	0.000	0.000	0.000	0.000
353	2	361	TYR	0	-0.004	-0.030	30.357	0.074	0.074	0.000	0.000	0.000	0.000
354	2	362	SER	0	0.018	-0.008	29.247	-0.412	-0.412	0.000	0.000	0.000	0.000
355	2	363	THR	0	0.047	0.029	26.811	0.256	0.256	0.000	0.000	0.000	0.000
356	2	364	LEU	0	-0.011	-0.006	29.613	0.151	0.151	0.000	0.000	0.000	0.000
357	2	365	HIS	0	-0.027	-0.014	30.210	-0.037	-0.037	0.000	0.000	0.000	0.000
358	2	366	ALA	0	0.003	-0.010	31.915	0.306	0.306	0.000	0.000	0.000	0.000
359	2	367	GLY	0	0.027	0.020	34.531	-0.190	-0.190	0.000	0.000	0.000	0.000
360	2	368	ASP	-1	-0.890	-0.936	36.166	-7.951	-7.951	0.000	0.000	0.000	0.000
361	2	369	ILE	0	0.071	0.028	38.766	-0.123	-0.123	0.000	0.000	0.000	0.000
362	2	370	ASN	0	-0.009	-0.015	40.881	-0.050	-0.050	0.000	0.000	0.000	0.000
363	2	371	GLN	0	-0.018	-0.016	37.881	-0.152	-0.152	0.000	0.000	0.000	0.000
364	2	372	MET	0	0.000	0.017	36.748	-0.016	-0.016	0.000	0.000	0.000	0.000
365	2	373	VAL	0	0.013	0.009	38.902	-0.023	-0.023	0.000	0.000	0.000	0.000
366	2	374	TYR	0	0.029	0.016	41.263	0.082	0.082	0.000	0.000	0.000	0.000
367	2	375	ARG	1	0.860	0.930	33.336	9.307	9.307	0.000	0.000	0.000	0.000
368	2	376	LEU	0	0.012	0.013	37.012	-0.139	-0.139	0.000	0.000	0.000	0.000
369	2	377	GLU	-1	-0.805	-0.875	39.809	-6.912	-6.912	0.000	0.000	0.000	0.000
370	2	378	SER	0	-0.049	-0.030	41.640	0.110	0.110	0.000	0.000	0.000	0.000
371	2	379	GLU	-1	-0.880	-0.941	40.476	-7.633	-7.633	0.000	0.000	0.000	0.000
372	2	380	PRO	0	-0.028	-0.027	35.524	-0.028	-0.028	0.000	0.000	0.000	0.000
373	2	381	LEU	0	-0.042	0.002	34.869	-0.033	-0.033	0.000	0.000	0.000	0.000
374	2	382	LYS	1	0.818	0.917	38.290	7.413	7.413	0.000	0.000	0.000	0.000
375	2	383	VAL	0	0.024	0.005	39.590	0.109	0.109	0.000	0.000	0.000	0.000
376	2	384	PRO	0	-0.015	-0.003	42.597	0.097	0.097	0.000	0.000	0.000	0.000
377	2	385	ARG	1	0.861	0.884	46.008	6.619	6.619	0.000	0.000	0.000	0.000
378	2	386	SER	0	-0.032	-0.030	47.480	-0.080	-0.080	0.000	0.000	0.000	0.000
379	2	387	MET	0	-0.017	0.001	43.220	-0.024	-0.024	0.000	0.000	0.000	0.000
380	2	388	LEU	0	0.025	0.002	42.086	-0.138	-0.138	0.000	0.000	0.000	0.000
381	2	389	GLN	0	-0.045	-0.025	43.588	-0.024	-0.024	0.000	0.000	0.000	0.000
382	2	390	PHE	0	0.011	0.012	42.846	0.065	0.065	0.000	0.000	0.000	0.000
383	2	391	LEU	0	-0.001	0.011	37.321	-0.179	-0.179	0.000	0.000	0.000	0.000
384	2	392	ASP	-1	-0.796	-0.881	39.962	-7.416	-7.416	0.000	0.000	0.000	0.000
385	2	393	ILE	0	-0.003	-0.012	37.491	0.133	0.133	0.000	0.000	0.000	0.000
386	2	394	ALA	0	0.007	0.006	36.828	-0.180	-0.180	0.000	0.000	0.000	0.000
387	2	395	LEU	0	0.006	0.014	31.994	0.127	0.127	0.000	0.000	0.000	0.000
388	2	396	VAL	0	0.007	0.003	34.573	-0.093	-0.093	0.000	0.000	0.000	0.000
389	2	397	GLN	0	0.038	0.041	28.844	0.302	0.302	0.000	0.000	0.000	0.000
390	2	398	THR	0	-0.060	-0.036	31.502	0.160	0.160	0.000	0.000	0.000	0.000
391	2	399	MET	0	0.038	0.018	25.200	-0.453	-0.453	0.000	0.000	0.000	0.000
392	2	400	TRP	0	0.021	0.021	29.251	0.079	0.079	0.000	0.000	0.000	0.000
393	2	401	VAL	0	0.057	0.031	28.746	-0.285	-0.285	0.000	0.000	0.000	0.000
394	2	402	ARG	1	0.865	0.926	31.322	9.401	9.401	0.000	0.000	0.000	0.000
395	2	403	GLY	0	0.043	0.043	32.202	-0.120	-0.120	0.000	0.000	0.000	0.000
396	2	404	ASN	0	0.049	0.019	27.568	-0.231	-0.231	0.000	0.000	0.000	0.000
397	2	405	THR	0	-0.012	-0.010	27.381	-0.354	-0.354	0.000	0.000	0.000	0.000
398	2	406	ARG	1	0.818	0.878	21.798	13.802	13.802	0.000	0.000	0.000	0.000
399	2	407	LEU	0	-0.007	0.003	27.004	-0.298	-0.298	0.000	0.000	0.000	0.000
400	2	408	ARG	1	0.816	0.877	21.815	14.002	14.002	0.000	0.000	0.000	0.000
401	2	409	ARG	1	0.782	0.848	28.193	10.281	10.281	0.000	0.000	0.000	0.000
402	2	410	THR	0	-0.023	-0.025	31.462	-0.109	-0.109	0.000	0.000	0.000	0.000
403	2	411	LYS	1	0.910	0.959	33.193	8.772	8.772	0.000	0.000	0.000	0.000
404	2	412	GLU	-1	-0.840	-0.901	36.058	-7.523	-7.523	0.000	0.000	0.000	0.000
405	2	413	VAL	0	0.023	0.012	36.543	-0.299	-0.299	0.000	0.000	0.000	0.000
406	2	414	ASN	0	-0.051	-0.046	38.859	0.098	0.098	0.000	0.000	0.000	0.000
407	2	415	GLU	-1	-0.684	-0.816	40.581	-7.428	-7.428	0.000	0.000	0.000	0.000
408	2	416	ILE	0	-0.020	-0.011	41.179	0.189	0.189	0.000	0.000	0.000	0.000
409	2	417	LEU	0	-0.047	-0.035	44.477	-0.010	-0.010	0.000	0.000	0.000	0.000
410	2	418	GLY	0	0.061	0.027	47.826	0.072	0.072	0.000	0.000	0.000	0.000
411	2	419	ILE	0	-0.058	-0.017	48.186	-0.068	-0.068	0.000	0.000	0.000	0.000
412	2	420	ASP	-1	-0.807	-0.897	51.376	-5.675	-5.675	0.000	0.000	0.000	0.000
413	2	421	PRO	0	-0.005	-0.014	54.689	0.014	0.014	0.000	0.000	0.000	0.000
414	2	422	VAL	0	0.010	0.022	57.890	0.082	0.082	0.000	0.000	0.000	0.000
415	2	423	ASP	-1	-0.858	-0.935	55.914	-5.688	-5.688	0.000	0.000	0.000	0.000
416	2	424	LYS	1	0.727	0.861	52.580	5.674	5.674	0.000	0.000	0.000	0.000
417	2	425	ASN	0	0.004	0.009	51.688	-0.222	-0.222	0.000	0.000	0.000	0.000
418	2	426	LEU	0	0.007	0.005	44.230	0.023	0.023	0.000	0.000	0.000	0.000
419	2	427	LEU	0	-0.014	0.001	48.910	0.001	0.001	0.000	0.000	0.000	0.000
420	2	428	VAL	0	-0.001	-0.010	44.500	-0.141	-0.141	0.000	0.000	0.000	0.000
421	2	429	ASN	0	-0.019	-0.008	46.167	0.223	0.223	0.000	0.000	0.000	0.000
422	2	430	GLN	0	-0.004	-0.018	43.077	-0.097	-0.097	0.000	0.000	0.000	0.000
423	2	431	PHE	0	0.016	0.014	40.177	0.099	0.099	0.000	0.000	0.000	0.000
424	2	432	VAL	0	0.013	0.006	38.731	0.042	0.042	0.000	0.000	0.000	0.000
425	2	433	LYS	1	0.883	0.946	40.282	7.251	7.251	0.000	0.000	0.000	0.000
426	2	434	TRP	0	-0.040	-0.016	34.955	0.044	0.044	0.000	0.000	0.000	0.000
427	2	435	ASP	-1	-0.818	-0.919	38.999	-7.503	-7.503	0.000	0.000	0.000	0.000
428	2	436	PRO	0	-0.025	-0.021	37.700	-0.121	-0.121	0.000	0.000	0.000	0.000
429	2	437	LYS	1	0.848	0.924	38.787	7.011	7.011	0.000	0.000	0.000	0.000
430	2	438	GLU	-1	-0.925	-0.973	40.959	-7.310	-7.310	0.000	0.000	0.000	0.000
431	2	439	ASP	-1	-0.802	-0.855	34.429	-9.571	-9.571	0.000	0.000	0.000	0.000
432	2	440	LYS	1	0.905	0.970	37.649	7.710	7.710	0.000	0.000	0.000	0.000
433	2	441	HIS	0	-0.045	-0.024	34.184	0.141	0.141	0.000	0.000	0.000	0.000
434	2	442	ILE	0	-0.030	-0.017	39.504	0.137	0.137	0.000	0.000	0.000	0.000
435	2	443	GLU	-1	-0.898	-0.961	42.796	-7.551	-7.551	0.000	0.000	0.000	0.000
436	2	444	VAL	0	-0.081	-0.039	44.603	0.163	0.163	0.000	0.000	0.000	0.000
437	2	445	SER	0	-0.030	-0.015	46.750	0.154	0.154	0.000	0.000	0.000	0.000
438	2	446	MET	0	0.017	0.011	46.325	-0.134	-0.134	0.000	0.000	0.000	0.000
439	2	447	PRO	0	-0.024	0.002	43.546	0.095	0.095	0.000	0.000	0.000	0.000
440	2	448	LYS	1	0.910	0.929	45.700	6.376	6.376	0.000	0.000	0.000	0.000
441	2	449	LYS	1	0.758	0.870	42.761	7.405	7.405	0.000	0.000	0.000	0.000
442	2	450	LEU	0	0.052	0.013	43.454	-0.045	-0.045	0.000	0.000	0.000	0.000
443	2	451	GLU	-1	-0.895	-0.943	46.480	-6.131	-6.131	0.000	0.000	0.000	0.000
444	2	452	LYS	1	0.814	0.915	43.237	7.423	7.423	0.000	0.000	0.000	0.000
445	2	453	MET	0	-0.024	-0.004	41.353	-0.033	-0.033	0.000	0.000	0.000	0.000
446	2	454	ALA	0	-0.002	0.011	46.354	0.004	0.004	0.000	0.000	0.000	0.000
447	2	455	ASP	-1	-0.903	-0.953	49.705	-6.090	-6.090	0.000	0.000	0.000	0.000
448	2	456	PHE	0	-0.111	-0.048	43.373	0.053	0.053	0.000	0.000	0.000	0.000
449	2	457	LEU	0	-0.015	-0.007	44.737	-0.053	-0.053	0.000	0.000	0.000	0.000
450	2	458	GLY	0	-0.029	0.004	48.812	0.067	0.067	0.000	0.000	0.000	0.000
451	2	459	VAL	0	-0.022	0.011	48.692	0.114	0.114	0.000	0.000	0.000	0.000
452	2	460	SER	0	-0.004	-0.010	52.078	0.041	0.041	0.000	0.000	0.000	0.000
453	2	461	VAL	0	0.057	-0.002	49.904	-0.112	-0.112	0.000	0.000	0.000	0.000
454	2	462	GLN	0	-0.102	-0.054	49.526	-0.055	-0.055	0.000	0.000	0.000	0.000
455	2	463	GLU	-1	-0.876	-0.943	49.138	-6.455	-6.455	0.000	0.000	0.000	0.000
456	2	464	VAL	0	0.019	0.013	44.796	-0.162	-0.162	0.000	0.000	0.000	0.000
457	2	465	TYR	0	-0.014	-0.008	44.903	-0.206	-0.206	0.000	0.000	0.000	0.000
458	2	466	ASP	-1	-0.837	-0.916	45.061	-6.756	-6.756	0.000	0.000	0.000	0.000
459	2	467	GLU	-1	-0.748	-0.844	41.438	-8.063	-8.063	0.000	0.000	0.000	0.000
460	2	468	MET	0	-0.027	0.007	40.507	-0.251	-0.251	0.000	0.000	0.000	0.000
461	2	469	LEU	0	-0.037	-0.026	40.483	-0.249	-0.249	0.000	0.000	0.000	0.000
462	2	470	SER	0	-0.018	-0.003	41.275	-0.126	-0.126	0.000	0.000	0.000	0.000
463	2	471	ARG	1	0.786	0.851	36.897	8.170	8.170	0.000	0.000	0.000	0.000
464	2	472	LYS	1	0.894	0.949	36.365	7.710	7.710	0.000	0.000	0.000	0.000
465	2	473	ARG	1	0.828	0.881	36.639	7.579	7.579	0.000	0.000	0.000	0.000
466	2	474	TYR	0	-0.023	-0.037	32.774	-0.151	-0.151	0.000	0.000	0.000	0.000
467	2	475	LEU	0	0.015	0.005	30.964	-0.325	-0.325	0.000	0.000	0.000	0.000
468	2	476	GLU	-1	-0.842	-0.901	32.287	-8.828	-8.828	0.000	0.000	0.000	0.000
469	2	477	LEU	0	-0.073	-0.037	34.313	-0.054	-0.054	0.000	0.000	0.000	0.000
470	2	478	MET	0	-0.009	0.014	28.723	-0.323	-0.323	0.000	0.000	0.000	0.000
471	2	479	LEU	0	0.002	-0.003	28.512	-0.298	-0.298	0.000	0.000	0.000	0.000
472	2	480	LYS	1	0.897	0.953	29.877	8.493	8.493	0.000	0.000	0.000	0.000
473	2	481	ARG	1	0.813	0.890	30.658	10.070	10.070	0.000	0.000	0.000	0.000
474	2	482	GLY	0	-0.049	-0.015	27.403	-0.213	-0.213	0.000	0.000	0.000	0.000
475	2	483	ILE	0	-0.032	-0.004	25.378	-0.535	-0.535	0.000	0.000	0.000	0.000
476	2	484	ARG	1	0.868	0.887	22.336	12.974	12.974	0.000	0.000	0.000	0.000
477	2	485	ASN	0	0.019	0.010	18.259	-0.376	-0.376	0.000	0.000	0.000	0.000
478	2	486	TYR	0	0.054	0.009	15.251	0.845	0.845	0.000	0.000	0.000	0.000
479	2	487	LYS	1	0.895	0.956	15.517	20.075	20.075	0.000	0.000	0.000	0.000
480	2	488	GLU	-1	-0.890	-0.928	21.178	-13.552	-13.552	0.000	0.000	0.000	0.000
481	2	489	VAL	0	0.049	0.016	23.784	0.596	0.596	0.000	0.000	0.000	0.000
482	2	490	THR	0	-0.008	-0.015	23.721	0.507	0.507	0.000	0.000	0.000	0.000
483	2	491	ARG	1	0.919	0.973	21.947	14.043	14.043	0.000	0.000	0.000	0.000
484	2	492	TYR	0	-0.012	-0.033	27.256	0.245	0.245	0.000	0.000	0.000	0.000
485	2	493	ILE	0	0.003	0.021	28.109	0.471	0.471	0.000	0.000	0.000	0.000
486	2	494	HIS	0	-0.006	-0.012	27.299	0.330	0.330	0.000	0.000	0.000	0.000
487	2	495	ALA	0	-0.030	-0.009	31.446	0.309	0.309	0.000	0.000	0.000	0.000
488	2	496	TYR	0	-0.025	-0.037	33.459	0.246	0.246	0.000	0.000	0.000	0.000
489	2	497	TYR	0	-0.025	-0.049	32.639	0.310	0.310	0.000	0.000	0.000	0.000
490	2	498	ARG	1	0.798	0.891	32.490	9.723	9.723	0.000	0.000	0.000	0.000
491	2	499	ASN	0	-0.032	-0.021	37.311	0.216	0.216	0.000	0.000	0.000	0.000
492	2	500	PRO	0	0.100	0.064	38.695	-0.172	-0.172	0.000	0.000	0.000	0.000
493	2	501	GLU	-1	-0.855	-0.923	40.000	-7.546	-7.546	0.000	0.000	0.000	0.000
494	2	502	LEU	0	-0.025	-0.005	38.653	-0.040	-0.040	0.000	0.000	0.000	0.000
495	2	503	ALA	0	0.001	0.017	35.669	-0.137	-0.137	0.000	0.000	0.000	0.000
496	2	504	MET	0	0.003	0.015	36.768	-0.250	-0.250	0.000	0.000	0.000	0.000
497	2	505	THR	0	-0.019	-0.021	38.769	-0.010	-0.010	0.000	0.000	0.000	0.000
498	2	506	LYS	1	0.897	0.948	34.244	9.216	9.216	0.000	0.000	0.000	0.000
499	2	507	MET	0	-0.034	0.008	31.091	-0.235	-0.235	0.000	0.000	0.000	0.000
500	2	508	GLU	-1	-0.849	-0.923	35.544	-7.954	-7.954	0.000	0.000	0.000	0.000
501	2	509	GLU	-1	-0.949	-0.966	38.408	-7.604	-7.604	0.000	0.000	0.000	0.000
502	2	510	GLY	0	-0.052	-0.025	34.915	-0.013	-0.013	0.000	0.000	0.000	0.000
503	2	511	LEU	-1	-0.853	-0.894	32.635	-10.189	-10.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(2:5:HIS)