FMO DATABASE

FMODB ID: VYY61

Calculation Name: 2PYL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: thymidine-5'-triphosphate | 2',3'-dideoxyadenosine-5'-monophosphate

Ligand 3-letter code: TTP | 2DA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PYL

Chain ID: A

ChEMBL ID:

UniProt ID: P03680

Base Structure: X-ray

Registration Date: 2025-10-05

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	571
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-12528551.769092
FMO2-HF: Nuclear repulsion	12297478.322168
FMO2-HF: Total energy	-231073.446923
FMO2-MP2: Total energy	-231749.25941

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(A:5:PRO)

Summations of interaction energy for fragment #1(A:5:PRO)

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.
97	98.302	-0.01	-0.519	-0.772	0

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.914

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].
3	A	7	LYS	1	0.915	0.949	3.869	28.225	29.527	-0.010	-0.519	-0.772
4	A	8	MET	0	0.026	0.014	5.879	2.920	2.920	0.000	0.000	0.000
5	A	9	TYR	0	-0.038	-0.049	8.755	0.292	0.292	0.000	0.000	0.000
6	A	10	SER	0	-0.038	-0.028	12.375	0.424	0.424	0.000	0.000	0.000
7	A	11	CYS	0	-0.029	-0.029	15.843	-0.135	-0.135	0.000	0.000	0.000
8	A	12	ALA	0	0.028	0.012	18.711	0.318	0.318	0.000	0.000	0.000
9	A	13	PHE	0	-0.050	-0.045	22.562	-0.215	-0.215	0.000	0.000	0.000
10	A	14	GLU	-1	-0.859	-0.911	25.744	-10.564	-10.564	0.000	0.000	0.000
11	A	15	THR	0	-0.018	-0.023	29.318	-0.025	-0.025	0.000	0.000	0.000
12	A	16	THR	0	-0.015	-0.037	31.855	0.081	0.081	0.000	0.000	0.000
13	A	17	THR	0	-0.015	-0.017	35.467	-0.102	-0.102	0.000	0.000	0.000
14	A	18	LYS	1	0.874	0.937	37.852	7.710	7.710	0.000	0.000	0.000
15	A	19	VAL	0	-0.034	-0.023	38.617	-0.223	-0.223	0.000	0.000	0.000
16	A	20	GLU	-1	-0.874	-0.965	39.891	-7.601	-7.601	0.000	0.000	0.000
17	A	21	ASP	-1	-0.791	-0.848	38.510	-8.284	-8.284	0.000	0.000	0.000
18	A	22	CYS	0	-0.045	0.047	34.461	-0.219	-0.219	0.000	0.000	0.000
19	A	23	ARG	1	0.765	0.821	32.378	8.495	8.495	0.000	0.000	0.000
20	A	24	VAL	0	-0.020	-0.009	26.951	0.043	0.043	0.000	0.000	0.000
21	A	25	TRP	0	-0.027	-0.019	30.264	0.129	0.129	0.000	0.000	0.000
22	A	26	ALA	0	0.008	0.003	28.142	0.063	0.063	0.000	0.000	0.000
23	A	27	TYR	0	-0.081	-0.062	21.118	-0.407	-0.407	0.000	0.000	0.000
24	A	28	GLY	0	0.052	0.017	21.988	0.303	0.303	0.000	0.000	0.000
25	A	29	TYR	0	-0.018	-0.014	15.870	-0.499	-0.499	0.000	0.000	0.000
26	A	30	MET	0	0.005	0.011	15.618	0.590	0.590	0.000	0.000	0.000
27	A	31	ASN	0	-0.012	-0.005	8.965	-1.429	-1.429	0.000	0.000	0.000
28	A	32	ILE	0	-0.046	-0.035	10.682	1.228	1.228	0.000	0.000	0.000
29	A	33	GLU	-1	-0.924	-0.981	6.121	-34.568	-34.568	0.000	0.000	0.000
30	A	34	ASP	-1	-0.827	-0.882	10.879	-20.367	-20.367	0.000	0.000	0.000
31	A	35	HIS	0	-0.036	-0.036	12.802	0.879	0.879	0.000	0.000	0.000
32	A	36	SER	0	-0.067	-0.044	15.677	1.199	1.199	0.000	0.000	0.000
33	A	37	GLU	-1	-0.742	-0.817	11.426	-24.803	-24.803	0.000	0.000	0.000
34	A	38	TYR	0	-0.026	-0.021	15.220	-0.355	-0.355	0.000	0.000	0.000
35	A	39	LYS	1	0.860	0.943	18.011	13.280	13.280	0.000	0.000	0.000
36	A	40	ILE	0	0.033	0.022	20.690	-0.227	-0.227	0.000	0.000	0.000
37	A	41	GLY	0	-0.018	-0.004	23.872	0.177	0.177	0.000	0.000	0.000
38	A	42	ASN	0	-0.011	-0.017	26.306	-0.331	-0.331	0.000	0.000	0.000
39	A	43	SER	0	0.035	0.028	27.639	0.234	0.234	0.000	0.000	0.000
40	A	44	LEU	0	0.034	0.009	24.684	-0.497	-0.497	0.000	0.000	0.000
41	A	45	ASP	-1	-0.811	-0.893	25.046	-11.684	-11.684	0.000	0.000	0.000
42	A	46	GLU	-1	-0.856	-0.905	23.671	-12.873	-12.873	0.000	0.000	0.000
43	A	47	PHE	0	0.000	-0.001	18.816	-0.783	-0.783	0.000	0.000	0.000
44	A	48	MET	0	0.006	-0.002	20.363	-1.155	-1.155	0.000	0.000	0.000
45	A	49	ALA	0	0.034	0.025	20.459	-0.680	-0.680	0.000	0.000	0.000
46	A	50	TRP	0	-0.023	-0.017	13.851	-0.897	-0.897	0.000	0.000	0.000
47	A	51	VAL	0	0.010	-0.007	16.331	-1.419	-1.419	0.000	0.000	0.000
48	A	52	LEU	0	-0.004	0.013	15.683	-1.431	-1.431	0.000	0.000	0.000
49	A	53	LYS	1	0.908	0.974	13.855	20.275	20.275	0.000	0.000	0.000
50	A	54	VAL	0	-0.095	-0.045	11.319	-1.201	-1.201	0.000	0.000	0.000
51	A	55	GLN	0	-0.010	-0.008	9.024	-3.734	-3.734	0.000	0.000	0.000
52	A	56	ALA	0	-0.020	0.000	8.111	-4.712	-4.712	0.000	0.000	0.000
53	A	57	ASP	-1	-0.819	-0.897	7.162	-32.536	-32.536	0.000	0.000	0.000
54	A	58	LEU	0	-0.014	-0.009	9.921	0.205	0.205	0.000	0.000	0.000
55	A	59	TYR	0	-0.003	-0.005	10.588	1.323	1.323	0.000	0.000	0.000
56	A	60	PHE	0	0.052	0.026	15.843	0.361	0.361	0.000	0.000	0.000
57	A	61	HIS	0	0.019	0.023	19.629	-0.500	-0.500	0.000	0.000	0.000
58	A	62	ASN	0	0.000	-0.006	22.134	0.461	0.461	0.000	0.000	0.000
59	A	63	LEU	0	0.022	0.008	18.974	0.454	0.454	0.000	0.000	0.000
60	A	64	LYS	1	0.862	0.927	22.590	10.637	10.637	0.000	0.000	0.000
61	A	65	PHE	0	-0.006	0.011	25.979	0.335	0.335	0.000	0.000	0.000
62	A	66	ALA	0	0.063	0.025	23.132	0.134	0.134	0.000	0.000	0.000
63	A	67	GLY	0	0.031	-0.002	23.029	-0.129	-0.129	0.000	0.000	0.000
64	A	68	ALA	0	-0.007	-0.003	23.812	0.055	0.055	0.000	0.000	0.000
65	A	69	PHE	0	0.067	0.044	26.714	0.186	0.186	0.000	0.000	0.000
66	A	70	ILE	0	-0.019	-0.004	20.495	0.005	0.005	0.000	0.000	0.000
67	A	71	ILE	0	-0.011	-0.011	23.730	-0.011	-0.011	0.000	0.000	0.000
68	A	72	ASN	0	-0.007	0.003	25.944	0.503	0.503	0.000	0.000	0.000
69	A	73	TRP	0	0.015	-0.001	23.198	0.037	0.037	0.000	0.000	0.000
70	A	74	LEU	0	-0.021	-0.016	21.524	0.076	0.076	0.000	0.000	0.000
71	A	75	GLU	-1	-0.789	-0.881	25.722	-10.830	-10.830	0.000	0.000	0.000
72	A	76	ARG	1	0.795	0.878	28.991	9.986	9.986	0.000	0.000	0.000
73	A	77	ASN	0	-0.060	-0.023	26.457	0.297	0.297	0.000	0.000	0.000
74	A	78	GLY	0	0.014	0.015	26.857	-0.294	-0.294	0.000	0.000	0.000
75	A	79	PHE	0	-0.066	-0.023	20.327	-0.328	-0.328	0.000	0.000	0.000
76	A	80	LYS	1	0.978	0.993	25.324	12.067	12.067	0.000	0.000	0.000
77	A	81	TRP	0	0.045	-0.007	23.893	-0.411	-0.411	0.000	0.000	0.000
78	A	82	SER	0	-0.014	-0.022	23.432	0.286	0.286	0.000	0.000	0.000
79	A	83	ALA	0	0.019	0.016	22.172	-0.649	-0.649	0.000	0.000	0.000
80	A	84	ASP	-1	-0.910	-0.948	21.156	-13.111	-13.111	0.000	0.000	0.000
81	A	85	GLY	0	-0.041	-0.015	18.672	-0.387	-0.387	0.000	0.000	0.000
82	A	86	LEU	0	0.068	0.034	18.715	-0.751	-0.751	0.000	0.000	0.000
83	A	87	PRO	0	0.020	-0.001	20.002	-0.447	-0.447	0.000	0.000	0.000
84	A	88	ASN	0	-0.020	0.008	20.825	0.207	0.207	0.000	0.000	0.000
85	A	89	THR	0	-0.068	-0.038	21.098	0.686	0.686	0.000	0.000	0.000
86	A	90	TYR	0	-0.066	-0.071	20.013	-0.989	-0.989	0.000	0.000	0.000
87	A	91	ASN	0	0.095	0.068	18.766	1.225	1.225	0.000	0.000	0.000
88	A	92	THR	0	-0.035	-0.033	19.876	-0.394	-0.394	0.000	0.000	0.000
89	A	93	ILE	0	0.033	0.034	17.717	0.219	0.219	0.000	0.000	0.000
90	A	94	ILE	0	0.012	-0.007	21.462	-0.060	-0.060	0.000	0.000	0.000
91	A	95	SER	0	0.031	0.019	24.848	0.314	0.314	0.000	0.000	0.000
92	A	96	ARG	1	0.923	0.956	27.184	9.362	9.362	0.000	0.000	0.000
93	A	97	MET	0	-0.018	-0.020	30.491	0.229	0.229	0.000	0.000	0.000
94	A	98	GLY	0	-0.063	-0.017	29.001	0.169	0.169	0.000	0.000	0.000
95	A	99	GLN	0	-0.038	-0.014	25.425	-0.355	-0.355	0.000	0.000	0.000
96	A	100	TRP	0	0.053	0.031	22.933	-0.175	-0.175	0.000	0.000	0.000
97	A	101	TYR	0	-0.035	-0.043	19.177	0.225	0.225	0.000	0.000	0.000
98	A	102	MET	0	0.014	0.002	15.378	-1.163	-1.163	0.000	0.000	0.000
99	A	103	ILE	0	0.022	0.027	17.415	1.103	1.103	0.000	0.000	0.000
100	A	104	ASP	-1	-0.812	-0.895	14.321	-22.277	-22.277	0.000	0.000	0.000
101	A	105	ILE	0	0.034	0.022	15.961	1.030	1.030	0.000	0.000	0.000
102	A	106	CYS	0	-0.088	-0.042	15.743	-1.888	-1.888	0.000	0.000	0.000
103	A	107	LEU	0	0.059	0.018	16.030	1.052	1.052	0.000	0.000	0.000
104	A	108	GLY	0	0.036	0.011	16.467	1.040	1.040	0.000	0.000	0.000
105	A	109	TYR	0	-0.026	-0.018	14.431	-1.850	-1.850	0.000	0.000	0.000
106	A	110	LYS	1	0.956	0.980	13.269	20.231	20.231	0.000	0.000	0.000
107	A	111	GLY	0	0.035	0.024	13.386	-1.460	-1.460	0.000	0.000	0.000
108	A	112	LYS	1	0.961	0.973	13.710	17.808	17.808	0.000	0.000	0.000
109	A	113	ARG	1	0.950	0.980	6.874	33.865	33.865	0.000	0.000	0.000
110	A	114	LYS	1	0.921	0.969	10.919	21.763	21.763	0.000	0.000	0.000
111	A	115	ILE	0	-0.069	-0.031	10.366	-2.765	-2.765	0.000	0.000	0.000
112	A	116	HIS	0	-0.024	-0.036	10.090	-0.319	-0.319	0.000	0.000	0.000
113	A	117	THR	0	-0.034	-0.014	10.913	-3.804	-3.804	0.000	0.000	0.000
114	A	118	VAL	0	-0.037	0.000	11.174	1.720	1.720	0.000	0.000	0.000
115	A	119	ILE	0	0.007	0.009	12.996	-0.602	-0.602	0.000	0.000	0.000
116	A	120	TYR	0	0.044	0.011	10.168	1.776	1.776	0.000	0.000	0.000
117	A	121	ASP	-1	-0.770	-0.878	16.079	-13.212	-13.212	0.000	0.000	0.000
118	A	122	SER	0	0.041	-0.001	17.591	-0.287	-0.287	0.000	0.000	0.000
119	A	123	LEU	0	-0.050	-0.011	18.863	0.297	0.297	0.000	0.000	0.000
120	A	124	LYS	1	0.772	0.880	19.437	13.501	13.501	0.000	0.000	0.000
121	A	125	LYS	1	0.812	0.912	15.005	17.771	17.771	0.000	0.000	0.000
122	A	126	LEU	0	0.018	0.010	19.419	0.351	0.351	0.000	0.000	0.000
123	A	127	PRO	0	0.014	0.021	22.422	0.179	0.179	0.000	0.000	0.000
124	A	128	PHE	0	-0.015	-0.034	24.910	0.648	0.648	0.000	0.000	0.000
125	A	129	PRO	0	0.049	0.017	26.531	-0.374	-0.374	0.000	0.000	0.000
126	A	130	VAL	0	0.089	0.052	24.382	0.049	0.049	0.000	0.000	0.000
127	A	131	LYS	1	0.953	0.972	26.447	9.540	9.540	0.000	0.000	0.000
128	A	132	LYS	1	0.826	0.921	29.162	10.211	10.211	0.000	0.000	0.000
129	A	133	ILE	0	-0.015	-0.003	22.531	0.044	0.044	0.000	0.000	0.000
130	A	134	ALA	0	0.065	0.030	25.439	-0.068	-0.068	0.000	0.000	0.000
131	A	135	LYS	1	0.945	0.979	26.376	9.102	9.102	0.000	0.000	0.000
132	A	136	ASP	-1	-0.833	-0.921	27.833	-9.916	-9.916	0.000	0.000	0.000
133	A	137	PHE	0	-0.046	-0.036	20.608	0.026	0.026	0.000	0.000	0.000
134	A	138	LYS	1	0.896	0.966	24.838	9.821	9.821	0.000	0.000	0.000
135	A	139	LEU	0	0.013	0.023	21.594	-0.105	-0.105	0.000	0.000	0.000
136	A	140	THR	0	0.030	0.018	24.792	0.637	0.637	0.000	0.000	0.000
137	A	141	VAL	0	-0.022	-0.014	26.035	-0.296	-0.296	0.000	0.000	0.000
138	A	142	LEU	0	0.029	0.035	28.706	0.378	0.378	0.000	0.000	0.000
139	A	143	LYS	1	0.959	0.967	31.275	8.334	8.334	0.000	0.000	0.000
140	A	144	GLY	0	0.019	0.030	34.623	-0.044	-0.044	0.000	0.000	0.000
141	A	145	ASP	-1	-0.894	-0.952	32.583	-9.883	-9.883	0.000	0.000	0.000
142	A	146	ILE	0	0.020	0.011	29.719	0.257	0.257	0.000	0.000	0.000
143	A	147	ASP	-1	-0.844	-0.926	34.131	-7.757	-7.757	0.000	0.000	0.000
144	A	148	TYR	0	-0.006	-0.007	36.177	0.004	0.004	0.000	0.000	0.000
145	A	149	HIS	0	-0.035	-0.009	37.634	0.093	0.093	0.000	0.000	0.000
146	A	150	LYS	1	0.820	0.916	36.949	8.467	8.467	0.000	0.000	0.000
147	A	151	GLU	-1	-0.802	-0.885	39.490	-7.745	-7.745	0.000	0.000	0.000
148	A	152	ARG	1	0.786	0.878	35.133	8.689	8.689	0.000	0.000	0.000
149	A	153	PRO	0	0.059	0.035	38.078	-0.151	-0.151	0.000	0.000	0.000
150	A	154	VAL	0	0.043	0.016	35.355	-0.270	-0.270	0.000	0.000	0.000
151	A	155	GLY	0	0.015	0.011	34.291	0.151	0.151	0.000	0.000	0.000
152	A	156	TYR	0	-0.067	-0.054	34.018	0.170	0.170	0.000	0.000	0.000
153	A	157	LYS	1	0.942	0.971	33.845	8.254	8.254	0.000	0.000	0.000
154	A	158	ILE	0	0.008	0.007	28.589	0.200	0.200	0.000	0.000	0.000
155	A	159	THR	0	-0.030	-0.025	32.766	-0.008	-0.008	0.000	0.000	0.000
156	A	160	PRO	0	0.046	0.007	32.030	-0.333	-0.333	0.000	0.000	0.000
157	A	161	GLU	-1	-0.814	-0.895	31.431	-8.987	-8.987	0.000	0.000	0.000
158	A	162	GLU	-1	-0.728	-0.816	31.528	-9.256	-9.256	0.000	0.000	0.000
159	A	163	TYR	0	-0.007	-0.015	24.742	-0.411	-0.411	0.000	0.000	0.000
160	A	164	ALA	0	0.001	0.000	26.897	-0.503	-0.503	0.000	0.000	0.000
161	A	165	TYR	0	-0.047	-0.050	27.211	-0.289	-0.289	0.000	0.000	0.000
162	A	166	ILE	0	0.057	0.030	24.097	-0.408	-0.408	0.000	0.000	0.000
163	A	167	LYS	1	0.911	0.965	21.395	12.698	12.698	0.000	0.000	0.000
164	A	168	ASN	0	-0.027	-0.019	22.414	-0.152	-0.152	0.000	0.000	0.000
165	A	169	ASP	-1	-0.868	-0.939	23.405	-11.824	-11.824	0.000	0.000	0.000
166	A	170	ILE	0	-0.045	-0.018	18.935	-0.467	-0.467	0.000	0.000	0.000
167	A	171	GLN	0	0.002	-0.003	18.709	-0.837	-0.837	0.000	0.000	0.000
168	A	172	ILE	0	-0.010	0.003	19.385	-0.445	-0.445	0.000	0.000	0.000
169	A	173	ILE	0	-0.035	-0.023	17.717	-0.230	-0.230	0.000	0.000	0.000
170	A	174	ALA	0	-0.005	0.002	15.253	-0.833	-0.833	0.000	0.000	0.000
171	A	175	GLU	-1	-0.809	-0.905	15.501	-14.748	-14.748	0.000	0.000	0.000
172	A	176	ALA	0	-0.003	-0.004	17.544	-0.267	-0.267	0.000	0.000	0.000
173	A	177	LEU	0	-0.060	-0.032	14.232	-0.016	-0.016	0.000	0.000	0.000
174	A	178	LEU	0	0.003	0.015	11.180	-0.932	-0.932	0.000	0.000	0.000
175	A	179	ILE	0	0.028	0.012	13.952	-0.390	-0.390	0.000	0.000	0.000
176	A	180	GLN	0	-0.018	0.004	16.137	0.504	0.504	0.000	0.000	0.000
177	A	181	PHE	0	-0.002	-0.021	10.450	-0.176	-0.176	0.000	0.000	0.000
178	A	182	LYS	1	0.900	0.954	8.705	26.578	26.578	0.000	0.000	0.000
179	A	183	GLN	0	-0.057	-0.026	13.118	1.108	1.108	0.000	0.000	0.000
180	A	184	GLY	0	0.031	0.030	12.779	0.555	0.555	0.000	0.000	0.000
181	A	185	LEU	0	-0.101	-0.047	13.853	0.702	0.702	0.000	0.000	0.000
182	A	186	ASP	-1	-0.795	-0.914	10.549	-22.726	-22.726	0.000	0.000	0.000
183	A	187	ARG	1	0.884	0.955	11.800	17.545	17.545	0.000	0.000	0.000
184	A	188	MET	0	-0.015	-0.007	13.895	0.962	0.962	0.000	0.000	0.000
185	A	189	THR	0	-0.002	-0.008	15.101	0.771	0.771	0.000	0.000	0.000
186	A	190	ALA	0	0.058	0.031	18.503	-0.326	-0.326	0.000	0.000	0.000
187	A	191	GLY	0	0.063	0.019	20.642	0.084	0.084	0.000	0.000	0.000
188	A	192	SER	0	-0.079	-0.044	17.166	0.251	0.251	0.000	0.000	0.000
189	A	193	ASP	-1	-0.723	-0.853	16.245	-18.344	-18.344	0.000	0.000	0.000
190	A	194	SER	0	-0.041	-0.015	18.916	0.184	0.184	0.000	0.000	0.000
191	A	195	LEU	0	0.007	-0.009	21.886	0.191	0.191	0.000	0.000	0.000
192	A	196	LYS	1	0.728	0.866	14.367	19.099	19.099	0.000	0.000	0.000
193	A	197	GLY	0	0.080	0.036	19.720	0.178	0.178	0.000	0.000	0.000
194	A	198	PHE	0	0.005	-0.008	21.347	0.377	0.377	0.000	0.000	0.000
195	A	199	LYS	1	0.870	0.942	21.590	13.653	13.653	0.000	0.000	0.000
196	A	200	ASP	-1	-0.893	-0.951	18.822	-15.883	-15.883	0.000	0.000	0.000
197	A	201	ILE	0	-0.022	0.001	21.718	0.264	0.264	0.000	0.000	0.000
198	A	202	ILE	0	-0.036	-0.015	25.226	0.319	0.319	0.000	0.000	0.000
199	A	203	THR	0	0.014	0.019	24.297	0.230	0.230	0.000	0.000	0.000
200	A	204	THR	0	0.046	0.002	20.861	0.521	0.521	0.000	0.000	0.000
201	A	205	LYS	1	0.955	0.970	24.048	10.759	10.759	0.000	0.000	0.000
202	A	206	LYS	1	0.994	1.006	26.742	9.926	9.926	0.000	0.000	0.000
203	A	207	PHE	0	0.084	0.029	25.953	0.173	0.173	0.000	0.000	0.000
204	A	208	LYS	1	0.960	0.980	24.232	12.345	12.345	0.000	0.000	0.000
205	A	209	LYS	1	0.920	0.966	28.533	9.103	9.103	0.000	0.000	0.000
206	A	210	VAL	0	-0.034	-0.005	31.589	0.338	0.338	0.000	0.000	0.000
207	A	211	PHE	0	0.002	-0.012	29.637	0.265	0.265	0.000	0.000	0.000
208	A	212	PRO	0	-0.002	0.018	29.905	-0.431	-0.431	0.000	0.000	0.000
209	A	213	THR	0	-0.014	-0.017	27.507	0.068	0.068	0.000	0.000	0.000
210	A	214	LEU	0	0.017	0.025	30.472	0.162	0.162	0.000	0.000	0.000
211	A	215	SER	0	0.047	0.020	32.720	-0.183	-0.183	0.000	0.000	0.000
212	A	216	LEU	0	0.055	0.007	30.584	0.171	0.171	0.000	0.000	0.000
213	A	217	GLY	0	-0.011	0.002	34.466	0.090	0.090	0.000	0.000	0.000
214	A	218	LEU	0	0.082	0.044	37.372	0.095	0.095	0.000	0.000	0.000
215	A	219	ASP	-1	-0.751	-0.849	33.621	-9.270	-9.270	0.000	0.000	0.000
216	A	220	LYS	1	0.926	0.963	36.124	7.912	7.912	0.000	0.000	0.000
217	A	221	GLU	-1	-0.927	-0.969	38.085	-7.250	-7.250	0.000	0.000	0.000
218	A	222	VAL	0	0.009	0.007	37.637	0.133	0.133	0.000	0.000	0.000
219	A	223	ARG	1	0.744	0.847	32.523	9.261	9.261	0.000	0.000	0.000
220	A	224	TYR	0	-0.001	0.011	38.868	-0.035	-0.035	0.000	0.000	0.000
221	A	225	ALA	0	0.003	0.005	42.025	0.169	0.169	0.000	0.000	0.000
222	A	226	TYR	0	-0.107	-0.036	34.889	-0.085	-0.085	0.000	0.000	0.000
223	A	227	ARG	1	0.849	0.920	40.041	7.057	7.057	0.000	0.000	0.000
224	A	228	GLY	0	0.012	0.000	39.642	-0.152	-0.152	0.000	0.000	0.000
225	A	229	GLY	0	0.039	0.021	40.656	0.087	0.087	0.000	0.000	0.000
226	A	230	PHE	0	0.014	0.008	42.541	0.009	0.009	0.000	0.000	0.000
227	A	231	THR	0	-0.041	-0.035	44.663	-0.072	-0.072	0.000	0.000	0.000
228	A	232	TRP	0	0.048	0.024	47.174	0.027	0.027	0.000	0.000	0.000
229	A	233	LEU	0	-0.026	-0.008	51.008	-0.047	-0.047	0.000	0.000	0.000
230	A	234	ASN	0	0.021	0.012	53.712	0.107	0.107	0.000	0.000	0.000
231	A	235	ASP	-1	-0.884	-0.951	57.289	-5.428	-5.428	0.000	0.000	0.000
232	A	236	ARG	1	0.866	0.947	59.467	5.148	5.148	0.000	0.000	0.000
233	A	237	PHE	0	0.006	-0.016	58.278	0.086	0.086	0.000	0.000	0.000
234	A	238	LYS	1	0.855	0.944	56.471	5.446	5.446	0.000	0.000	0.000
235	A	239	GLU	-1	-0.920	-0.978	57.492	-5.381	-5.381	0.000	0.000	0.000
236	A	240	LYS	1	0.871	0.958	58.838	5.040	5.040	0.000	0.000	0.000
237	A	241	GLU	-1	-0.919	-0.953	59.293	-5.309	-5.309	0.000	0.000	0.000
238	A	242	ILE	0	-0.051	-0.025	56.963	0.085	0.085	0.000	0.000	0.000
239	A	243	GLY	0	0.080	0.033	59.836	-0.063	-0.063	0.000	0.000	0.000
240	A	244	GLU	-1	-0.812	-0.885	59.176	-5.297	-5.297	0.000	0.000	0.000
241	A	245	GLY	0	-0.005	-0.009	57.040	0.065	0.065	0.000	0.000	0.000
242	A	246	MET	0	-0.032	0.021	53.662	-0.017	-0.017	0.000	0.000	0.000
243	A	247	VAL	0	-0.059	-0.030	47.656	0.006	0.006	0.000	0.000	0.000
244	A	248	PHE	0	0.050	0.011	48.987	-0.011	-0.011	0.000	0.000	0.000
245	A	249	ASP	-1	-0.875	-0.954	42.659	-7.291	-7.291	0.000	0.000	0.000
246	A	250	VAL	0	-0.025	0.006	42.072	-0.025	-0.025	0.000	0.000	0.000
247	A	251	ASN	0	-0.017	-0.009	40.689	-0.311	-0.311	0.000	0.000	0.000
248	A	252	SER	0	-0.048	-0.042	35.859	-0.233	-0.233	0.000	0.000	0.000
249	A	253	LEU	0	0.084	0.060	37.889	-0.168	-0.168	0.000	0.000	0.000
250	A	254	TYR	0	0.032	0.006	35.689	0.070	0.070	0.000	0.000	0.000
251	A	255	PRO	0	0.010	-0.015	33.164	0.001	0.001	0.000	0.000	0.000
252	A	256	ALA	0	0.063	0.043	35.383	-0.016	-0.016	0.000	0.000	0.000
253	A	257	GLN	0	0.001	0.006	38.874	0.255	0.255	0.000	0.000	0.000
254	A	258	MET	0	-0.053	-0.022	31.018	0.016	0.016	0.000	0.000	0.000
255	A	259	TYR	0	-0.088	-0.077	35.211	-0.009	-0.009	0.000	0.000	0.000
256	A	260	SER	0	-0.033	-0.019	37.358	0.093	0.093	0.000	0.000	0.000
257	A	261	ARG	1	0.896	0.961	40.664	7.141	7.141	0.000	0.000	0.000
258	A	262	LEU	0	0.021	0.027	41.030	-0.172	-0.172	0.000	0.000	0.000
259	A	263	LEU	0	-0.024	-0.022	37.166	0.011	0.011	0.000	0.000	0.000
260	A	264	PRO	0	0.023	0.020	37.988	-0.009	-0.009	0.000	0.000	0.000
261	A	265	TYR	0	-0.062	-0.046	35.886	-0.366	-0.366	0.000	0.000	0.000
262	A	266	GLY	0	0.001	0.003	35.725	0.204	0.204	0.000	0.000	0.000
263	A	267	GLU	-1	-0.867	-0.946	35.487	-8.787	-8.787	0.000	0.000	0.000
264	A	268	PRO	0	-0.040	-0.011	38.445	0.140	0.140	0.000	0.000	0.000
265	A	269	ILE	0	-0.009	0.000	41.589	0.000	0.000	0.000	0.000	0.000
266	A	270	VAL	0	0.013	0.001	44.698	0.023	0.023	0.000	0.000	0.000
267	A	271	PHE	0	-0.048	-0.022	46.750	0.066	0.066	0.000	0.000	0.000
268	A	272	GLU	-1	-0.851	-0.937	50.399	-6.284	-6.284	0.000	0.000	0.000
269	A	273	GLY	0	0.023	0.016	53.104	0.079	0.079	0.000	0.000	0.000
270	A	274	LYS	1	0.881	0.940	53.909	5.499	5.499	0.000	0.000	0.000
271	A	275	TYR	0	-0.027	-0.006	49.367	0.067	0.067	0.000	0.000	0.000
272	A	276	VAL	0	-0.034	-0.023	53.263	0.127	0.127	0.000	0.000	0.000
273	A	277	TRP	0	0.000	-0.010	50.689	-0.140	-0.140	0.000	0.000	0.000
274	A	278	ASP	-1	-0.764	-0.872	49.807	-6.381	-6.381	0.000	0.000	0.000
275	A	279	GLU	-1	-0.938	-0.966	50.036	-6.089	-6.089	0.000	0.000	0.000
276	A	280	ASP	-1	-0.878	-0.922	46.627	-6.739	-6.739	0.000	0.000	0.000
277	A	281	TYR	0	-0.148	-0.097	42.544	-0.265	-0.265	0.000	0.000	0.000
278	A	282	PRO	0	0.054	0.043	45.305	0.068	0.068	0.000	0.000	0.000
279	A	283	LEU	0	-0.048	-0.018	42.432	0.041	0.041	0.000	0.000	0.000
280	A	284	HIS	0	-0.010	-0.015	45.678	-0.093	-0.093	0.000	0.000	0.000
281	A	285	ILE	0	-0.044	-0.023	41.411	-0.031	-0.031	0.000	0.000	0.000
282	A	286	GLN	0	0.016	0.004	45.961	0.066	0.066	0.000	0.000	0.000
283	A	287	HIS	1	0.803	0.900	48.626	6.232	6.232	0.000	0.000	0.000
284	A	288	ILE	0	-0.014	-0.020	50.067	0.078	0.078	0.000	0.000	0.000
285	A	289	ARG	1	0.835	0.895	53.189	5.511	5.511	0.000	0.000	0.000
286	A	290	CYS	0	-0.053	-0.013	55.964	0.043	0.043	0.000	0.000	0.000
287	A	291	GLU	-1	-0.800	-0.877	58.185	-5.092	-5.092	0.000	0.000	0.000
288	A	292	PHE	0	-0.034	-0.039	55.819	-0.030	-0.030	0.000	0.000	0.000
289	A	293	GLU	-1	-0.783	-0.859	60.594	-5.007	-5.007	0.000	0.000	0.000
290	A	294	LEU	0	-0.083	-0.035	58.402	-0.046	-0.046	0.000	0.000	0.000
291	A	295	LYS	1	0.891	0.976	61.376	5.229	5.229	0.000	0.000	0.000
292	A	296	GLU	-1	-0.912	-0.966	62.991	-4.674	-4.674	0.000	0.000	0.000
293	A	297	GLY	0	0.014	0.008	63.896	-0.011	-0.011	0.000	0.000	0.000
294	A	298	TYR	0	-0.036	-0.012	58.432	-0.070	-0.070	0.000	0.000	0.000
295	A	299	ILE	0	-0.056	-0.025	54.194	0.010	0.010	0.000	0.000	0.000
296	A	300	PRO	0	-0.001	0.016	55.358	-0.033	-0.033	0.000	0.000	0.000
297	A	301	THR	0	-0.008	-0.024	51.431	-0.081	-0.081	0.000	0.000	0.000
298	A	302	ILE	0	0.007	0.017	50.732	-0.187	-0.187	0.000	0.000	0.000
299	A	303	GLN	0	0.006	0.009	46.628	-0.121	-0.121	0.000	0.000	0.000
300	A	304	ILE	0	0.016	0.021	48.930	-0.142	-0.142	0.000	0.000	0.000
301	A	305	LYS	1	0.832	0.894	43.547	6.990	6.990	0.000	0.000	0.000
302	A	306	ARG	1	0.913	0.942	39.874	7.487	7.487	0.000	0.000	0.000
303	A	307	SER	0	0.063	0.057	47.997	0.043	0.043	0.000	0.000	0.000
304	A	308	ARG	1	0.947	0.970	51.787	5.515	5.515	0.000	0.000	0.000
305	A	309	PHE	0	0.022	0.019	54.531	0.048	0.048	0.000	0.000	0.000
306	A	310	TYR	0	0.015	-0.014	53.105	-0.019	-0.019	0.000	0.000	0.000
307	A	311	LYS	1	0.886	0.938	52.229	5.568	5.568	0.000	0.000	0.000
308	A	312	GLY	0	0.008	0.002	48.258	-0.021	-0.021	0.000	0.000	0.000
309	A	313	ASN	0	-0.062	-0.039	47.973	-0.130	-0.130	0.000	0.000	0.000
310	A	314	GLU	-1	-0.803	-0.879	49.075	-5.735	-5.735	0.000	0.000	0.000
311	A	315	TYR	0	-0.028	-0.023	47.265	-0.110	-0.110	0.000	0.000	0.000
312	A	316	LEU	0	0.000	0.005	53.452	0.093	0.093	0.000	0.000	0.000
313	A	317	LYS	1	0.982	0.992	56.210	5.177	5.177	0.000	0.000	0.000
314	A	318	SER	0	0.039	-0.004	59.626	0.024	0.024	0.000	0.000	0.000
315	A	319	SER	0	-0.042	-0.015	58.528	-0.062	-0.062	0.000	0.000	0.000
316	A	320	GLY	0	0.012	-0.002	59.529	-0.051	-0.051	0.000	0.000	0.000
317	A	321	GLY	0	0.013	0.022	62.273	0.055	0.055	0.000	0.000	0.000
318	A	322	GLU	-1	-0.923	-0.955	59.022	-5.233	-5.233	0.000	0.000	0.000
319	A	323	ILE	0	-0.001	-0.009	57.567	-0.043	-0.043	0.000	0.000	0.000
320	A	324	ALA	0	-0.029	-0.010	54.176	-0.101	-0.101	0.000	0.000	0.000
321	A	325	ASP	-1	-0.796	-0.870	51.381	-5.940	-5.940	0.000	0.000	0.000
322	A	326	LEU	0	-0.047	-0.030	49.899	-0.128	-0.128	0.000	0.000	0.000
323	A	327	TRP	0	0.063	0.024	45.430	0.007	0.007	0.000	0.000	0.000
324	A	328	LEU	0	-0.001	-0.003	46.479	-0.144	-0.144	0.000	0.000	0.000
325	A	329	SER	0	0.029	0.008	44.270	0.018	0.018	0.000	0.000	0.000
326	A	330	ASN	0	0.073	0.019	46.237	0.004	0.004	0.000	0.000	0.000
327	A	331	VAL	0	0.028	0.021	45.893	0.123	0.123	0.000	0.000	0.000
328	A	332	ASP	-1	-0.771	-0.865	45.722	-6.859	-6.859	0.000	0.000	0.000
329	A	333	LEU	0	-0.018	-0.011	48.943	0.124	0.124	0.000	0.000	0.000
330	A	334	GLU	-1	-0.961	-0.972	51.751	-5.863	-5.863	0.000	0.000	0.000
331	A	335	LEU	0	0.032	0.012	50.019	0.103	0.103	0.000	0.000	0.000
332	A	336	MET	0	-0.049	-0.017	52.961	0.067	0.067	0.000	0.000	0.000
333	A	337	LYS	1	0.955	0.965	54.622	5.686	5.686	0.000	0.000	0.000
334	A	338	GLU	-1	-0.874	-0.929	56.719	-5.457	-5.457	0.000	0.000	0.000
335	A	339	HIS	1	0.820	0.906	55.645	5.766	5.766	0.000	0.000	0.000
336	A	340	TYR	0	-0.018	-0.023	55.366	-0.005	-0.005	0.000	0.000	0.000
337	A	341	ASP	-1	-0.877	-0.925	59.952	-4.949	-4.949	0.000	0.000	0.000
338	A	342	LEU	0	-0.057	-0.051	57.716	-0.072	-0.072	0.000	0.000	0.000
339	A	343	TYR	0	0.027	0.009	61.679	0.098	0.098	0.000	0.000	0.000
340	A	344	ASN	0	-0.031	-0.039	61.803	-0.045	-0.045	0.000	0.000	0.000
341	A	345	VAL	0	-0.028	-0.004	58.367	-0.083	-0.083	0.000	0.000	0.000
342	A	346	GLU	-1	-0.824	-0.898	57.906	-5.365	-5.365	0.000	0.000	0.000
343	A	347	TYR	0	-0.013	-0.036	54.947	-0.152	-0.152	0.000	0.000	0.000
344	A	348	ILE	0	-0.024	-0.003	52.619	0.040	0.040	0.000	0.000	0.000
345	A	349	SER	0	0.050	0.036	49.801	0.031	0.031	0.000	0.000	0.000
346	A	350	GLY	0	0.004	-0.011	47.705	-0.011	-0.011	0.000	0.000	0.000
347	A	351	LEU	0	-0.014	0.014	41.601	-0.055	-0.055	0.000	0.000	0.000
348	A	352	LYS	1	0.872	0.920	45.370	6.446	6.446	0.000	0.000	0.000
349	A	353	PHE	0	-0.028	-0.035	39.118	-0.181	-0.181	0.000	0.000	0.000
350	A	354	LYS	1	1.003	1.032	39.378	7.966	7.966	0.000	0.000	0.000
351	A	355	ALA	0	-0.002	-0.013	40.999	-0.179	-0.179	0.000	0.000	0.000
352	A	356	THR	0	-0.011	-0.011	38.190	0.103	0.103	0.000	0.000	0.000
353	A	357	THR	0	0.059	0.030	39.989	-0.059	-0.059	0.000	0.000	0.000
354	A	358	GLY	0	0.052	0.028	37.447	-0.110	-0.110	0.000	0.000	0.000
355	A	359	LEU	0	-0.048	-0.025	33.410	-0.255	-0.255	0.000	0.000	0.000
356	A	360	PHE	0	-0.016	-0.025	30.177	-0.373	-0.373	0.000	0.000	0.000
357	A	361	LYS	1	0.892	0.950	31.853	8.572	8.572	0.000	0.000	0.000
358	A	362	ASP	-1	-0.811	-0.907	30.026	-9.602	-9.602	0.000	0.000	0.000
359	A	363	PHE	0	-0.057	-0.027	24.190	-0.217	-0.217	0.000	0.000	0.000
360	A	364	ILE	0	0.013	-0.002	28.657	-0.190	-0.190	0.000	0.000	0.000
361	A	365	ASP	-1	-0.752	-0.814	31.536	-8.818	-8.818	0.000	0.000	0.000
362	A	366	LYS	1	0.909	0.973	22.205	12.866	12.866	0.000	0.000	0.000
363	A	367	TRP	0	0.030	-0.009	21.999	-0.183	-0.183	0.000	0.000	0.000
364	A	368	THR	0	-0.019	-0.032	28.789	0.117	0.117	0.000	0.000	0.000
365	A	369	TYR	0	0.070	0.062	30.117	0.090	0.090	0.000	0.000	0.000
366	A	370	ILE	0	0.025	0.020	25.129	0.036	0.036	0.000	0.000	0.000
367	A	371	LYS	1	0.915	0.957	29.316	8.946	8.946	0.000	0.000	0.000
368	A	372	THR	0	-0.064	-0.039	31.348	0.233	0.233	0.000	0.000	0.000
369	A	373	THR	0	-0.009	-0.021	31.001	0.053	0.053	0.000	0.000	0.000
370	A	374	SER	0	-0.026	0.008	28.658	-0.223	-0.223	0.000	0.000	0.000
371	A	375	GLU	-1	-0.900	-0.963	30.387	-8.680	-8.680	0.000	0.000	0.000
372	A	376	GLY	0	0.031	0.013	29.990	-0.349	-0.349	0.000	0.000	0.000
373	A	377	ALA	0	-0.057	-0.055	26.559	0.063	0.063	0.000	0.000	0.000
374	A	378	ILE	0	0.055	0.038	24.064	-0.176	-0.176	0.000	0.000	0.000
375	A	379	LYS	1	0.886	0.944	26.849	8.894	8.894	0.000	0.000	0.000
376	A	380	GLN	0	-0.042	-0.022	28.948	0.216	0.216	0.000	0.000	0.000
377	A	381	LEU	0	0.015	0.013	22.513	-0.030	-0.030	0.000	0.000	0.000
378	A	382	ALA	0	0.035	0.032	25.977	-0.168	-0.168	0.000	0.000	0.000
379	A	383	LYS	1	0.914	0.955	27.440	9.308	9.308	0.000	0.000	0.000
380	A	384	LEU	0	-0.008	0.003	24.729	0.142	0.142	0.000	0.000	0.000
381	A	385	MET	0	-0.022	0.019	21.102	-0.134	-0.134	0.000	0.000	0.000
382	A	386	LEU	0	0.012	0.022	25.943	0.000	0.000	0.000	0.000	0.000
383	A	387	ASN	0	0.008	-0.005	29.494	0.163	0.163	0.000	0.000	0.000
384	A	388	SER	0	-0.074	-0.068	25.585	-0.051	-0.051	0.000	0.000	0.000
385	A	389	LEU	0	0.021	0.031	25.921	-0.178	-0.178	0.000	0.000	0.000
386	A	390	TYR	0	0.060	0.028	27.877	0.070	0.070	0.000	0.000	0.000
387	A	391	GLY	0	-0.012	-0.003	29.723	0.101	0.101	0.000	0.000	0.000
388	A	392	LYS	1	0.876	0.941	21.525	13.308	13.308	0.000	0.000	0.000
389	A	393	PHE	0	0.039	0.028	27.155	-0.159	-0.159	0.000	0.000	0.000
390	A	394	ALA	0	0.057	0.036	29.835	0.119	0.119	0.000	0.000	0.000
391	A	395	SER	0	-0.085	-0.050	26.790	-0.002	-0.002	0.000	0.000	0.000
392	A	396	ASN	0	0.031	0.008	28.976	0.016	0.016	0.000	0.000	0.000
393	A	397	PRO	0	0.007	0.009	28.661	-0.397	-0.397	0.000	0.000	0.000
394	A	398	ASP	-1	-0.820	-0.874	28.646	-9.981	-9.981	0.000	0.000	0.000
395	A	399	VAL	0	-0.080	-0.049	24.927	-0.085	-0.085	0.000	0.000	0.000
396	A	400	THR	0	0.020	0.013	26.855	-0.379	-0.379	0.000	0.000	0.000
397	A	401	GLY	0	-0.015	-0.016	26.861	0.136	0.136	0.000	0.000	0.000
398	A	402	LYS	1	0.836	0.909	27.470	10.178	10.178	0.000	0.000	0.000
399	A	403	VAL	0	0.062	0.040	27.296	-0.421	-0.421	0.000	0.000	0.000
400	A	404	PRO	0	-0.045	-0.023	25.952	0.445	0.445	0.000	0.000	0.000
401	A	405	TYR	0	0.011	0.000	29.225	0.107	0.107	0.000	0.000	0.000
402	A	406	LEU	0	0.018	0.019	31.590	0.127	0.127	0.000	0.000	0.000
403	A	407	LYS	1	0.900	0.946	33.422	8.535	8.535	0.000	0.000	0.000
404	A	408	GLU	-1	-0.876	-0.934	37.139	-7.444	-7.444	0.000	0.000	0.000
405	A	409	ASN	0	-0.007	-0.008	39.275	-0.143	-0.143	0.000	0.000	0.000
406	A	410	GLY	0	0.060	0.030	36.488	0.016	0.016	0.000	0.000	0.000
407	A	411	ALA	0	0.007	0.025	35.222	-0.272	-0.272	0.000	0.000	0.000
408	A	412	LEU	0	0.005	0.002	28.942	-0.044	-0.044	0.000	0.000	0.000
409	A	413	GLY	0	-0.068	-0.037	33.238	0.332	0.332	0.000	0.000	0.000
410	A	414	PHE	0	-0.040	-0.029	28.003	-0.320	-0.320	0.000	0.000	0.000
411	A	415	ARG	1	0.925	0.976	32.063	9.162	9.162	0.000	0.000	0.000
412	A	416	LEU	0	-0.036	-0.014	31.867	-0.293	-0.293	0.000	0.000	0.000
413	A	417	GLY	0	-0.004	-0.008	29.768	0.055	0.055	0.000	0.000	0.000
414	A	418	GLU	-1	-0.871	-0.932	29.763	-9.242	-9.242	0.000	0.000	0.000
415	A	419	GLU	-1	-0.843	-0.922	30.140	-9.330	-9.330	0.000	0.000	0.000
416	A	420	GLU	-1	-0.955	-0.969	24.817	-12.601	-12.601	0.000	0.000	0.000
417	A	421	THR	0	-0.037	-0.030	28.307	0.243	0.243	0.000	0.000	0.000
418	A	422	LYS	1	0.783	0.904	24.214	11.109	11.109	0.000	0.000	0.000
419	A	423	ASP	-1	-0.824	-0.924	25.411	-11.285	-11.285	0.000	0.000	0.000
420	A	424	PRO	0	-0.062	-0.038	26.824	-0.256	-0.256	0.000	0.000	0.000
421	A	425	VAL	0	-0.078	-0.027	25.622	-0.381	-0.381	0.000	0.000	0.000
422	A	426	TYR	0	-0.026	-0.044	28.224	0.043	0.043	0.000	0.000	0.000
423	A	427	THR	0	0.001	-0.038	31.743	0.053	0.053	0.000	0.000	0.000
424	A	428	PRO	0	0.037	0.029	34.094	0.142	0.142	0.000	0.000	0.000
425	A	429	MET	0	-0.004	0.021	33.652	0.193	0.193	0.000	0.000	0.000
426	A	430	GLY	0	-0.003	0.000	34.947	0.108	0.108	0.000	0.000	0.000
427	A	431	VAL	0	-0.006	-0.009	35.713	0.129	0.129	0.000	0.000	0.000
428	A	432	PHE	0	0.044	0.018	39.203	0.139	0.139	0.000	0.000	0.000
429	A	433	ILE	0	-0.048	-0.014	34.620	0.101	0.101	0.000	0.000	0.000
430	A	434	THR	0	-0.011	-0.016	37.898	0.159	0.159	0.000	0.000	0.000
431	A	435	ALA	0	0.004	0.016	40.416	0.154	0.154	0.000	0.000	0.000
432	A	436	TRP	0	0.006	-0.010	41.891	0.200	0.200	0.000	0.000	0.000
433	A	437	ALA	0	-0.019	0.010	40.950	0.113	0.113	0.000	0.000	0.000
434	A	438	ARG	1	0.798	0.876	41.919	7.335	7.335	0.000	0.000	0.000
435	A	439	TYR	0	0.041	0.023	45.819	0.093	0.093	0.000	0.000	0.000
436	A	440	THR	0	-0.018	-0.011	45.458	0.140	0.140	0.000	0.000	0.000
437	A	441	THR	0	-0.010	-0.032	45.189	0.110	0.110	0.000	0.000	0.000
438	A	442	ILE	0	-0.026	-0.010	48.059	0.118	0.118	0.000	0.000	0.000
439	A	443	THR	0	-0.015	-0.021	50.709	0.134	0.134	0.000	0.000	0.000
440	A	444	ALA	0	0.019	0.022	50.701	0.125	0.125	0.000	0.000	0.000
441	A	445	ALA	0	0.015	-0.007	52.005	0.099	0.099	0.000	0.000	0.000
442	A	446	GLN	0	-0.013	-0.014	53.768	0.036	0.036	0.000	0.000	0.000
443	A	447	ALA	0	0.010	0.007	56.020	0.117	0.117	0.000	0.000	0.000
444	A	448	CYS	0	-0.030	-0.005	55.627	0.072	0.072	0.000	0.000	0.000
445	A	449	TYR	0	-0.004	-0.005	58.189	0.024	0.024	0.000	0.000	0.000
446	A	450	ASP	-1	-0.862	-0.930	59.968	-5.111	-5.111	0.000	0.000	0.000
447	A	451	ARG	1	0.821	0.896	58.592	5.399	5.399	0.000	0.000	0.000
448	A	452	ILE	0	-0.049	0.000	53.077	-0.084	-0.084	0.000	0.000	0.000
449	A	453	ILE	0	-0.023	-0.002	54.999	0.064	0.064	0.000	0.000	0.000
450	A	454	TYR	0	-0.017	-0.029	46.488	-0.025	-0.025	0.000	0.000	0.000
451	A	455	CYS	0	0.006	0.027	49.008	-0.006	-0.006	0.000	0.000	0.000
452	A	456	ASP	-1	-0.802	-0.891	43.935	-7.245	-7.245	0.000	0.000	0.000
453	A	457	THR	0	-0.070	-0.023	39.911	-0.154	-0.154	0.000	0.000	0.000
454	A	458	ASP	-1	-0.894	-0.949	40.576	-7.610	-7.610	0.000	0.000	0.000
455	A	459	SER	0	0.004	0.028	43.497	0.120	0.120	0.000	0.000	0.000
456	A	460	ILE	0	0.003	-0.017	46.302	0.058	0.058	0.000	0.000	0.000
457	A	461	HIS	1	0.841	0.932	47.277	6.462	6.462	0.000	0.000	0.000
458	A	462	LEU	0	0.052	0.019	52.342	0.062	0.062	0.000	0.000	0.000
459	A	463	THR	0	0.036	0.008	55.996	-0.035	-0.035	0.000	0.000	0.000
460	A	464	GLY	0	0.010	0.010	59.258	0.012	0.012	0.000	0.000	0.000
461	A	465	THR	0	-0.008	-0.041	57.929	-0.085	-0.085	0.000	0.000	0.000
462	A	466	GLU	-1	-0.820	-0.876	57.634	-5.349	-5.349	0.000	0.000	0.000
463	A	467	ILE	0	-0.007	-0.009	54.029	-0.018	-0.018	0.000	0.000	0.000
464	A	468	PRO	0	0.009	-0.001	55.950	0.088	0.088	0.000	0.000	0.000
465	A	469	ASP	-1	-0.837	-0.943	57.788	-5.224	-5.224	0.000	0.000	0.000
466	A	470	VAL	0	-0.035	-0.012	58.051	-0.049	-0.049	0.000	0.000	0.000
467	A	471	ILE	0	-0.006	-0.009	52.762	-0.078	-0.078	0.000	0.000	0.000
468	A	472	LYS	1	0.906	0.978	53.779	5.261	5.261	0.000	0.000	0.000
469	A	473	ASP	-1	-0.879	-0.932	53.715	-5.697	-5.697	0.000	0.000	0.000
470	A	474	ILE	0	-0.066	-0.030	49.953	-0.134	-0.134	0.000	0.000	0.000
471	A	475	VAL	0	-0.019	-0.007	49.307	-0.164	-0.164	0.000	0.000	0.000
472	A	476	ASP	-1	-0.787	-0.889	45.904	-6.727	-6.727	0.000	0.000	0.000
473	A	477	PRO	0	0.003	0.008	45.756	-0.127	-0.127	0.000	0.000	0.000
474	A	478	LYS	1	0.911	0.950	41.939	6.864	6.864	0.000	0.000	0.000
475	A	479	LYS	1	0.851	0.932	41.172	6.350	6.350	0.000	0.000	0.000
476	A	480	LEU	0	-0.010	-0.010	37.050	0.011	0.011	0.000	0.000	0.000
477	A	481	GLY	0	-0.021	-0.035	40.544	0.092	0.092	0.000	0.000	0.000
478	A	482	TYR	0	-0.017	0.009	42.631	0.144	0.144	0.000	0.000	0.000
479	A	483	TRP	0	-0.010	-0.013	44.712	-0.186	-0.186	0.000	0.000	0.000
480	A	484	ALA	0	0.054	0.030	44.711	0.119	0.119	0.000	0.000	0.000
481	A	485	HIS	0	-0.012	-0.011	46.702	0.023	0.023	0.000	0.000	0.000
482	A	486	GLU	-1	-1.003	-0.987	43.306	-7.173	-7.173	0.000	0.000	0.000
483	A	487	SER	0	0.010	-0.009	47.232	0.040	0.040	0.000	0.000	0.000
484	A	488	THR	0	0.047	0.030	49.783	0.068	0.068	0.000	0.000	0.000
485	A	489	PHE	0	-0.064	-0.025	52.686	-0.072	-0.072	0.000	0.000	0.000
486	A	490	LYS	1	1.016	1.014	54.889	5.285	5.285	0.000	0.000	0.000
487	A	491	ARG	1	0.851	0.912	57.098	5.510	5.510	0.000	0.000	0.000
488	A	492	ALA	0	-0.037	-0.017	54.560	-0.150	-0.150	0.000	0.000	0.000
489	A	493	LYS	1	0.887	0.934	54.773	5.628	5.628	0.000	0.000	0.000
490	A	494	TYR	0	0.029	0.012	51.016	-0.192	-0.192	0.000	0.000	0.000
491	A	495	LEU	0	-0.008	0.010	52.704	0.095	0.095	0.000	0.000	0.000
492	A	496	ARG	1	0.877	0.912	48.850	6.382	6.382	0.000	0.000	0.000
493	A	497	GLN	0	-0.017	-0.017	47.668	-0.052	-0.052	0.000	0.000	0.000
494	A	498	LYS	1	0.814	0.888	41.770	7.317	7.317	0.000	0.000	0.000
495	A	499	THR	0	-0.020	-0.012	46.148	-0.132	-0.132	0.000	0.000	0.000
496	A	500	TYR	0	0.020	0.008	46.000	0.124	0.124	0.000	0.000	0.000
497	A	501	ILE	0	-0.035	-0.002	49.378	-0.154	-0.154	0.000	0.000	0.000
498	A	502	GLN	0	0.017	-0.012	49.703	0.115	0.115	0.000	0.000	0.000
499	A	503	ASP	-1	-0.766	-0.877	51.830	-5.825	-5.825	0.000	0.000	0.000
500	A	504	ILE	0	-0.079	-0.047	48.233	0.058	0.058	0.000	0.000	0.000
501	A	505	TYR	0	0.000	-0.034	52.241	0.013	0.013	0.000	0.000	0.000
502	A	506	MET	0	-0.068	-0.009	46.755	-0.145	-0.145	0.000	0.000	0.000
503	A	507	LYS	1	0.936	0.963	50.777	6.165	6.165	0.000	0.000	0.000
504	A	508	GLU	-1	-0.941	-0.970	49.235	-6.426	-6.426	0.000	0.000	0.000
505	A	509	VAL	0	-0.048	-0.010	46.133	0.065	0.065	0.000	0.000	0.000
506	A	510	ASP	-1	-0.829	-0.943	45.064	-6.807	-6.807	0.000	0.000	0.000
507	A	511	GLY	0	-0.003	0.016	45.851	-0.188	-0.188	0.000	0.000	0.000
508	A	512	LYS	1	0.798	0.893	41.673	7.065	7.065	0.000	0.000	0.000
509	A	513	LEU	0	-0.003	0.008	45.714	0.075	0.075	0.000	0.000	0.000
510	A	514	VAL	0	-0.045	-0.025	45.257	-0.213	-0.213	0.000	0.000	0.000
511	A	515	GLU	-1	-0.826	-0.934	45.883	-6.744	-6.744	0.000	0.000	0.000
512	A	516	GLY	0	-0.002	0.000	49.096	-0.001	-0.001	0.000	0.000	0.000
513	A	517	SER	0	-0.068	-0.051	52.776	-0.069	-0.069	0.000	0.000	0.000
514	A	518	PRO	0	0.006	-0.017	56.177	-0.011	-0.011	0.000	0.000	0.000
515	A	519	ASP	-1	-0.872	-0.904	59.383	-5.244	-5.244	0.000	0.000	0.000
516	A	520	ASP	-1	-0.881	-0.924	55.072	-5.740	-5.740	0.000	0.000	0.000
517	A	521	TYR	0	-0.080	-0.049	55.160	-0.143	-0.143	0.000	0.000	0.000
518	A	522	THR	0	0.016	-0.013	53.964	0.058	0.058	0.000	0.000	0.000
519	A	523	ASP	-1	-0.891	-0.951	51.318	-6.089	-6.089	0.000	0.000	0.000
520	A	524	ILE	0	-0.047	-0.015	53.907	0.029	0.029	0.000	0.000	0.000
521	A	525	LYS	1	0.893	0.965	44.981	6.800	6.800	0.000	0.000	0.000
522	A	526	PHE	0	0.002	0.010	50.691	-0.016	-0.016	0.000	0.000	0.000
523	A	527	SER	0	-0.056	-0.023	47.001	-0.224	-0.224	0.000	0.000	0.000
524	A	528	VAL	0	0.018	0.004	46.595	0.083	0.083	0.000	0.000	0.000
525	A	529	LYS	1	0.914	0.963	41.983	7.110	7.110	0.000	0.000	0.000
526	A	530	CYS	0	0.054	0.030	44.901	0.168	0.168	0.000	0.000	0.000
527	A	531	ALA	0	0.000	0.006	42.413	-0.192	-0.192	0.000	0.000	0.000
528	A	532	GLY	0	-0.021	-0.013	40.815	0.107	0.107	0.000	0.000	0.000
529	A	533	MET	0	-0.002	0.025	41.857	-0.053	-0.053	0.000	0.000	0.000
530	A	534	THR	0	0.038	0.010	38.448	-0.111	-0.111	0.000	0.000	0.000
531	A	535	ASP	-1	-0.807	-0.916	38.600	-7.823	-7.823	0.000	0.000	0.000
532	A	536	LYS	1	0.814	0.905	41.431	7.489	7.489	0.000	0.000	0.000
533	A	537	ILE	0	0.021	0.002	43.259	0.145	0.145	0.000	0.000	0.000
534	A	538	LYS	1	0.894	0.936	40.998	7.723	7.723	0.000	0.000	0.000
535	A	539	LYS	1	0.934	0.970	43.712	7.226	7.226	0.000	0.000	0.000
536	A	540	GLU	-1	-0.828	-0.886	47.758	-6.194	-6.194	0.000	0.000	0.000
537	A	541	VAL	0	-0.068	-0.023	49.121	0.136	0.136	0.000	0.000	0.000
538	A	542	THR	0	0.029	-0.007	51.698	-0.026	-0.026	0.000	0.000	0.000
539	A	543	PHE	0	0.055	0.016	54.904	-0.024	-0.024	0.000	0.000	0.000
540	A	544	GLU	-1	-0.852	-0.899	57.126	-5.384	-5.384	0.000	0.000	0.000
541	A	545	ASN	0	-0.071	-0.046	54.203	-0.010	-0.010	0.000	0.000	0.000
542	A	546	PHE	0	0.045	0.022	49.832	-0.068	-0.068	0.000	0.000	0.000
543	A	547	LYS	1	0.966	0.981	54.804	5.378	5.378	0.000	0.000	0.000
544	A	548	VAL	0	0.067	0.024	55.125	-0.104	-0.104	0.000	0.000	0.000
545	A	549	GLY	0	0.007	0.007	55.336	0.109	0.109	0.000	0.000	0.000
546	A	550	PHE	0	-0.068	-0.013	49.398	-0.028	-0.028	0.000	0.000	0.000
547	A	551	SER	0	-0.011	-0.023	51.390	-0.131	-0.131	0.000	0.000	0.000
548	A	552	ARG	1	0.869	0.909	48.531	6.162	6.162	0.000	0.000	0.000
549	A	553	LYS	1	0.953	0.988	47.313	6.483	6.483	0.000	0.000	0.000
550	A	554	MET	0	-0.005	0.013	45.212	-0.021	-0.021	0.000	0.000	0.000
551	A	555	LYS	1	0.905	0.948	40.015	7.560	7.560	0.000	0.000	0.000
552	A	556	PRO	0	0.010	0.011	37.380	0.013	0.013	0.000	0.000	0.000
553	A	557	LYS	1	0.841	0.915	37.230	7.405	7.405	0.000	0.000	0.000
554	A	558	PRO	0	-0.021	-0.005	33.154	0.035	0.035	0.000	0.000	0.000
555	A	559	VAL	0	-0.016	-0.011	35.272	0.104	0.104	0.000	0.000	0.000
556	A	560	GLN	0	0.016	-0.004	30.436	-0.188	-0.188	0.000	0.000	0.000
557	A	561	VAL	0	0.007	0.000	34.958	0.284	0.284	0.000	0.000	0.000
558	A	562	PRO	0	0.001	-0.014	35.001	-0.304	-0.304	0.000	0.000	0.000
559	A	563	GLY	0	0.049	0.047	32.826	0.082	0.082	0.000	0.000	0.000
560	A	564	GLY	0	-0.008	-0.026	30.910	-0.444	-0.444	0.000	0.000	0.000
561	A	565	VAL	0	-0.086	-0.038	30.939	0.217	0.217	0.000	0.000	0.000
562	A	566	VAL	0	0.068	0.041	32.973	-0.130	-0.130	0.000	0.000	0.000
563	A	567	LEU	0	-0.047	-0.027	33.245	0.018	0.018	0.000	0.000	0.000
564	A	568	VAL	0	0.030	0.010	36.820	0.158	0.158	0.000	0.000	0.000
565	A	569	ASP	-1	-0.835	-0.910	40.597	-7.491	-7.491	0.000	0.000	0.000
566	A	570	ASP	-1	-0.812	-0.903	42.750	-6.987	-6.987	0.000	0.000	0.000
567	A	571	THR	0	-0.034	-0.041	44.417	0.063	0.063	0.000	0.000	0.000
568	A	572	PHE	0	-0.025	-0.003	44.530	-0.097	-0.097	0.000	0.000	0.000
569	A	573	THR	0	-0.039	-0.049	46.932	0.178	0.178	0.000	0.000	0.000
570	A	574	ILE	0	-0.062	-0.001	49.725	-0.114	-0.114	0.000	0.000	0.000
571	A	575	LYS	0	0.167	0.103	51.238	0.222	0.222	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)