FMO DATABASE

FMODB ID: 5Y24Z

Calculation Name: 3EN9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexatantalum dodecabromide | magnesium ion

Ligand 3-letter code: TBR | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EN9

Chain ID: A

ChEMBL ID:

UniProt ID: Q58530

Base Structure: X-ray

Registration Date: 2025-10-04

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	519
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10794181.529026
FMO2-HF: Nuclear repulsion	10587172.218749
FMO2-HF: Total energy	-207009.310277
FMO2-MP2: Total energy	-207609.979575

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:-2:MET)

Summations of interaction energy for fragment #1(A:-2:MET)

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.
-173.039	-170.504	0.035	-0.679	-1.888	-0.003

Interaction energy analysis for fragmet #1(A:-2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.898

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	0	PRO	0	0.024	0.031	3.069	4.563	6.427	0.037	-0.619	-1.281	-0.003
4	A	1	MET	0	-0.011	0.010	4.169	-3.258	-2.950	0.000	-0.047	-0.260	0.000
70	A	67	GLU	-1	-0.952	-0.964	4.792	-57.528	-57.337	-0.001	-0.010	-0.180	0.000
72	A	69	ASP	-1	-0.840	-0.927	5.031	-43.667	-43.495	-0.001	-0.003	-0.167	0.000
5	A	2	ILE	0	0.023	0.022	5.174	6.692	6.692	0.000	0.000	0.000	0.000
6	A	3	CYS	0	-0.078	-0.031	7.514	1.825	1.825	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.013	0.014	11.107	0.572	0.572	0.000	0.000	0.000	0.000
8	A	5	GLY	0	0.025	0.006	14.030	0.518	0.518	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.041	-0.026	17.440	0.449	0.449	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.743	-0.859	21.001	-11.417	-11.417	0.000	0.000	0.000	0.000
11	A	8	GLY	0	0.050	0.016	24.162	0.093	0.093	0.000	0.000	0.000	0.000
12	A	9	THR	0	-0.059	-0.047	27.620	0.454	0.454	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.027	0.009	29.923	0.415	0.415	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.924	-0.964	32.697	-8.640	-8.640	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.920	0.957	28.503	10.607	10.607	0.000	0.000	0.000	0.000
16	A	13	THR	0	0.012	0.002	25.756	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.028	-0.020	24.074	0.072	0.072	0.000	0.000	0.000	0.000
18	A	15	VAL	0	0.000	-0.005	18.538	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	16	GLY	0	0.007	0.002	17.662	0.387	0.387	0.000	0.000	0.000	0.000
20	A	17	ILE	0	-0.030	-0.014	11.371	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.001	0.006	12.382	0.730	0.730	0.000	0.000	0.000	0.000
22	A	19	THR	0	0.061	0.036	7.846	-0.747	-0.747	0.000	0.000	0.000	0.000
23	A	20	SER	0	-0.029	-0.037	7.556	2.280	2.280	0.000	0.000	0.000	0.000
24	A	21	ASP	-1	-0.904	-0.952	8.178	-32.235	-32.235	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.014	-0.013	11.258	1.796	1.796	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.961	-0.973	9.711	-27.049	-27.049	0.000	0.000	0.000	0.000
27	A	24	VAL	0	-0.024	-0.026	12.388	-0.887	-0.887	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.017	0.018	8.944	0.707	0.707	0.000	0.000	0.000	0.000
29	A	26	PHE	0	-0.012	-0.016	13.639	1.150	1.150	0.000	0.000	0.000	0.000
30	A	27	ASN	0	-0.018	-0.038	16.562	-0.171	-0.171	0.000	0.000	0.000	0.000
31	A	28	LYS	1	0.796	0.901	19.774	13.224	13.224	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.014	-0.011	22.950	0.043	0.043	0.000	0.000	0.000	0.000
33	A	30	ILE	0	-0.031	-0.009	25.955	0.389	0.389	0.000	0.000	0.000	0.000
34	A	31	MET	0	-0.026	-0.001	29.125	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	32	TYR	0	0.051	0.022	32.288	0.111	0.111	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.890	0.927	33.726	9.199	9.199	0.000	0.000	0.000	0.000
37	A	34	PRO	0	0.021	0.017	38.256	0.080	0.080	0.000	0.000	0.000	0.000
38	A	35	PRO	0	-0.007	0.005	40.651	0.163	0.163	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.981	0.983	43.754	6.712	6.712	0.000	0.000	0.000	0.000
40	A	37	GLN	0	0.014	0.013	45.892	0.081	0.081	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.013	0.015	47.910	0.116	0.116	0.000	0.000	0.000	0.000
42	A	39	ILE	0	0.009	-0.002	49.144	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	40	ASN	0	-0.025	-0.014	46.155	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	41	PRO	0	0.055	0.043	44.646	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	42	ARG	1	0.849	0.910	39.471	7.432	7.432	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.896	-0.948	37.101	-8.106	-8.106	0.000	0.000	0.000	0.000
47	A	44	ALA	0	0.017	-0.001	34.053	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.012	0.003	32.943	-0.289	-0.289	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.811	-0.904	32.986	-8.487	-8.487	0.000	0.000	0.000	0.000
50	A	47	HIS	0	-0.017	-0.005	30.782	0.114	0.114	0.000	0.000	0.000	0.000
51	A	48	HIS	0	0.014	0.019	28.996	-0.487	-0.487	0.000	0.000	0.000	0.000
52	A	49	ALA	0	-0.015	-0.001	28.696	-0.415	-0.415	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.874	-0.935	29.656	-9.613	-9.613	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.043	-0.044	27.438	-0.178	-0.178	0.000	0.000	0.000	0.000
55	A	52	PHE	0	0.014	0.002	23.394	-0.358	-0.358	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.004	-0.003	23.749	-0.582	-0.582	0.000	0.000	0.000	0.000
57	A	54	LYS	1	0.817	0.915	24.186	9.844	9.844	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.015	-0.001	22.553	-0.198	-0.198	0.000	0.000	0.000	0.000
59	A	56	ILE	0	0.012	0.003	18.730	-0.558	-0.558	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.843	0.920	19.197	12.198	12.198	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.793	-0.885	20.078	-13.173	-13.173	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.008	0.004	16.604	-0.556	-0.556	0.000	0.000	0.000	0.000
63	A	60	PHE	0	-0.019	-0.030	14.253	-1.069	-1.069	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.898	-0.923	16.426	-13.963	-13.963	0.000	0.000	0.000	0.000
65	A	62	VAL	0	-0.063	-0.015	14.468	0.099	0.099	0.000	0.000	0.000	0.000
66	A	63	VAL	0	-0.004	-0.002	10.395	-1.384	-1.384	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.795	-0.902	9.857	-24.244	-24.244	0.000	0.000	0.000	0.000
68	A	65	LYS	1	0.924	0.952	10.325	17.661	17.661	0.000	0.000	0.000	0.000
69	A	66	ASN	0	-0.098	-0.063	9.522	1.696	1.696	0.000	0.000	0.000	0.000
71	A	68	ILE	0	-0.057	-0.014	6.292	-1.839	-1.839	0.000	0.000	0.000	0.000
73	A	70	LEU	0	-0.034	-0.012	8.477	2.157	2.157	0.000	0.000	0.000	0.000
74	A	71	ILE	0	-0.014	0.015	11.769	0.045	0.045	0.000	0.000	0.000	0.000
75	A	72	ALA	0	0.049	0.021	14.961	0.682	0.682	0.000	0.000	0.000	0.000
76	A	73	PHE	0	-0.017	-0.021	17.661	0.410	0.410	0.000	0.000	0.000	0.000
77	A	74	SER	0	0.031	0.010	21.325	0.178	0.178	0.000	0.000	0.000	0.000
78	A	75	GLN	0	-0.027	-0.011	24.416	0.218	0.218	0.000	0.000	0.000	0.000
79	A	76	GLY	0	0.003	0.014	26.372	0.474	0.474	0.000	0.000	0.000	0.000
80	A	77	PRO	0	-0.004	0.009	28.348	-0.383	-0.383	0.000	0.000	0.000	0.000
81	A	78	GLY	0	-0.005	-0.025	30.982	-0.254	-0.254	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.007	-0.006	32.976	0.260	0.260	0.000	0.000	0.000	0.000
83	A	80	GLY	0	0.063	0.034	33.389	-0.253	-0.253	0.000	0.000	0.000	0.000
84	A	81	PRO	0	-0.022	-0.024	33.511	-0.276	-0.276	0.000	0.000	0.000	0.000
85	A	82	SER	0	0.022	0.008	31.414	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	83	LEU	0	0.065	0.055	29.089	-0.387	-0.387	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.909	0.965	28.592	8.414	8.414	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.009	0.007	28.633	-0.246	-0.246	0.000	0.000	0.000	0.000
89	A	86	THR	0	0.017	-0.009	24.488	-0.409	-0.409	0.000	0.000	0.000	0.000
90	A	87	ALA	0	0.036	0.007	24.463	-0.533	-0.533	0.000	0.000	0.000	0.000
91	A	88	THR	0	-0.063	-0.024	24.858	-0.362	-0.362	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.003	0.015	22.125	-0.248	-0.248	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.040	0.018	20.589	-0.555	-0.555	0.000	0.000	0.000	0.000
94	A	91	ARG	1	0.885	0.920	20.156	10.937	10.937	0.000	0.000	0.000	0.000
95	A	92	THR	0	-0.029	-0.014	21.239	-0.225	-0.225	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.007	0.014	17.207	-0.314	-0.314	0.000	0.000	0.000	0.000
97	A	94	SER	0	-0.029	-0.009	16.535	-0.429	-0.429	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.011	-0.018	16.961	-0.518	-0.518	0.000	0.000	0.000	0.000
99	A	96	THR	0	-0.096	-0.061	18.743	-0.275	-0.275	0.000	0.000	0.000	0.000
100	A	97	LEU	0	-0.011	-0.001	13.233	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	98	LYS	1	0.903	0.959	13.345	16.000	16.000	0.000	0.000	0.000	0.000
102	A	99	LYS	1	0.871	0.949	7.441	31.402	31.402	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.010	0.005	11.627	1.646	1.646	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.001	0.004	14.506	-0.452	-0.452	0.000	0.000	0.000	0.000
105	A	102	ILE	0	-0.010	-0.001	16.666	0.375	0.375	0.000	0.000	0.000	0.000
106	A	103	GLY	0	-0.021	-0.041	18.905	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	104	VAL	0	0.000	-0.001	19.436	0.042	0.042	0.000	0.000	0.000	0.000
108	A	105	ASN	0	0.005	0.004	22.670	0.424	0.424	0.000	0.000	0.000	0.000
109	A	106	HIS	0	0.040	0.006	25.063	0.043	0.043	0.000	0.000	0.000	0.000
110	A	107	CYS	0	-0.056	-0.024	26.411	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.056	0.025	24.482	0.067	0.067	0.000	0.000	0.000	0.000
112	A	109	ALA	0	0.029	0.011	22.241	-0.316	-0.316	0.000	0.000	0.000	0.000
113	A	110	HIS	1	0.829	0.884	23.229	10.987	10.987	0.000	0.000	0.000	0.000
114	A	111	ILE	0	-0.026	0.001	25.770	0.137	0.137	0.000	0.000	0.000	0.000
115	A	112	GLU	-1	-0.734	-0.844	20.964	-13.568	-13.568	0.000	0.000	0.000	0.000
116	A	113	ILE	0	-0.038	-0.013	19.655	-0.521	-0.521	0.000	0.000	0.000	0.000
117	A	114	GLY	0	-0.044	-0.031	21.712	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.838	0.907	23.018	12.949	12.949	0.000	0.000	0.000	0.000
119	A	116	LEU	0	-0.042	0.016	16.676	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	117	THR	0	-0.057	-0.035	20.478	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.072	-0.050	22.667	0.706	0.706	0.000	0.000	0.000	0.000
122	A	119	GLU	-1	-0.933	-0.956	25.324	-11.580	-11.580	0.000	0.000	0.000	0.000
123	A	120	ALA	0	-0.040	0.003	27.327	0.287	0.287	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.864	-0.952	24.080	-13.741	-13.741	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.936	-0.940	27.445	-10.270	-10.270	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.004	0.015	29.147	0.403	0.403	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.036	-0.008	32.153	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	125	THR	0	-0.006	-0.017	30.081	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	126	LEU	0	-0.031	0.005	33.154	0.085	0.085	0.000	0.000	0.000	0.000
130	A	127	TYR	0	-0.026	-0.039	30.789	-0.131	-0.131	0.000	0.000	0.000	0.000
131	A	128	VAL	0	0.023	-0.010	33.771	0.322	0.322	0.000	0.000	0.000	0.000
132	A	129	SER	0	-0.011	-0.018	33.556	-0.216	-0.216	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.048	0.017	35.629	0.245	0.245	0.000	0.000	0.000	0.000
134	A	131	GLY	0	-0.039	-0.020	35.891	0.206	0.206	0.000	0.000	0.000	0.000
135	A	132	ASN	0	0.003	0.006	32.572	0.198	0.198	0.000	0.000	0.000	0.000
136	A	133	THR	0	-0.007	-0.019	36.329	0.028	0.028	0.000	0.000	0.000	0.000
137	A	134	GLN	0	-0.010	0.002	34.264	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.013	0.019	35.685	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.037	-0.017	31.074	0.064	0.064	0.000	0.000	0.000	0.000
140	A	137	ALA	0	0.067	0.035	32.674	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	138	TYR	0	0.036	0.030	28.308	0.065	0.065	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.058	0.023	31.472	0.164	0.164	0.000	0.000	0.000	0.000
143	A	140	SER	0	0.005	0.006	34.035	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	141	LYS	1	0.963	0.974	29.543	10.346	10.346	0.000	0.000	0.000	0.000
145	A	142	LYS	1	0.873	0.956	29.611	9.859	9.859	0.000	0.000	0.000	0.000
146	A	143	TYR	0	0.005	-0.016	25.409	0.402	0.402	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.841	0.911	30.828	8.938	8.938	0.000	0.000	0.000	0.000
148	A	145	VAL	0	-0.009	-0.011	34.454	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	146	PHE	0	0.026	-0.007	35.865	0.125	0.125	0.000	0.000	0.000	0.000
150	A	147	GLY	0	0.056	0.034	39.409	0.226	0.226	0.000	0.000	0.000	0.000
151	A	148	GLU	-1	-0.894	-0.942	39.149	-8.275	-8.275	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.021	-0.021	40.766	0.255	0.255	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.004	0.006	43.043	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.758	-0.853	45.172	-6.518	-6.518	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.017	0.009	43.265	-0.139	-0.139	0.000	0.000	0.000	0.000
156	A	153	ALA	0	0.014	0.026	38.989	0.008	0.008	0.000	0.000	0.000	0.000
157	A	154	VAL	0	0.036	0.010	39.843	0.098	0.098	0.000	0.000	0.000	0.000
158	A	155	GLY	0	0.031	0.013	39.418	0.104	0.104	0.000	0.000	0.000	0.000
159	A	156	ASN	0	0.025	0.022	40.460	0.273	0.273	0.000	0.000	0.000	0.000
160	A	157	CYS	0	-0.008	0.014	42.520	0.217	0.217	0.000	0.000	0.000	0.000
161	A	158	LEU	0	0.019	0.008	42.033	0.158	0.158	0.000	0.000	0.000	0.000
162	A	159	ASP	-1	-0.888	-0.962	40.762	-7.602	-7.602	0.000	0.000	0.000	0.000
163	A	160	GLN	0	-0.103	-0.061	44.337	0.224	0.224	0.000	0.000	0.000	0.000
164	A	161	PHE	0	0.032	0.008	47.434	0.129	0.129	0.000	0.000	0.000	0.000
165	A	162	ALA	0	-0.007	-0.005	46.277	0.112	0.112	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.908	0.964	43.164	7.163	7.163	0.000	0.000	0.000	0.000
167	A	164	TYR	0	-0.086	-0.072	48.929	0.076	0.076	0.000	0.000	0.000	0.000
168	A	165	VAL	0	-0.007	-0.003	51.796	0.122	0.122	0.000	0.000	0.000	0.000
169	A	166	ASN	0	-0.082	-0.028	51.379	0.052	0.052	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.019	-0.002	47.971	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	168	PRO	0	-0.027	-0.018	45.123	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	169	HIS	0	0.040	0.031	38.495	0.126	0.126	0.000	0.000	0.000	0.000
173	A	170	PRO	0	-0.038	-0.041	38.026	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	171	GLY	0	0.106	0.044	40.963	0.062	0.062	0.000	0.000	0.000	0.000
175	A	172	GLY	0	-0.009	-0.004	41.726	0.112	0.112	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.017	-0.004	40.071	0.097	0.097	0.000	0.000	0.000	0.000
177	A	174	TYR	0	0.063	0.038	42.827	0.064	0.064	0.000	0.000	0.000	0.000
178	A	175	ILE	0	-0.004	0.001	45.876	0.164	0.164	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.805	-0.899	41.583	-7.626	-7.626	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.972	-0.989	45.789	-6.573	-6.573	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.003	-0.010	47.675	0.147	0.147	0.000	0.000	0.000	0.000
182	A	179	ALA	0	0.004	0.007	48.618	0.149	0.149	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.927	0.960	46.725	6.808	6.808	0.000	0.000	0.000	0.000
184	A	181	LYS	1	0.905	0.952	51.023	6.023	6.023	0.000	0.000	0.000	0.000
185	A	182	GLY	0	-0.029	0.006	53.773	0.144	0.144	0.000	0.000	0.000	0.000
186	A	183	LYS	1	0.856	0.930	55.487	5.407	5.407	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.795	0.877	57.791	5.193	5.193	0.000	0.000	0.000	0.000
188	A	185	LEU	0	-0.009	0.010	54.813	-0.095	-0.095	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.025	-0.028	57.333	0.105	0.105	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.908	-0.941	57.812	-5.263	-5.263	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.017	-0.020	53.361	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	189	PRO	0	-0.062	-0.020	54.366	0.023	0.023	0.000	0.000	0.000	0.000
193	A	190	TYR	0	0.003	-0.043	50.221	-0.119	-0.119	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.093	-0.074	50.742	0.136	0.136	0.000	0.000	0.000	0.000
195	A	192	VAL	0	0.028	0.022	47.932	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	193	LYS	1	0.859	0.924	48.833	6.208	6.208	0.000	0.000	0.000	0.000
197	A	194	GLY	0	0.057	0.047	48.424	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.034	-0.006	43.511	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	196	ASP	-1	-0.769	-0.875	43.728	-7.405	-7.405	0.000	0.000	0.000	0.000
200	A	197	ILE	0	-0.039	-0.029	42.877	0.156	0.156	0.000	0.000	0.000	0.000
201	A	198	ALA	0	-0.009	0.003	46.332	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	199	PHE	0	0.026	-0.019	43.268	0.079	0.079	0.000	0.000	0.000	0.000
203	A	200	SER	0	-0.029	-0.044	48.275	0.066	0.066	0.000	0.000	0.000	0.000
204	A	201	GLY	0	-0.001	0.008	50.537	0.112	0.112	0.000	0.000	0.000	0.000
205	A	202	LEU	0	0.006	0.003	48.859	0.103	0.103	0.000	0.000	0.000	0.000
206	A	203	LEU	0	0.017	0.004	48.371	0.072	0.072	0.000	0.000	0.000	0.000
207	A	204	THR	0	-0.005	-0.022	51.415	0.095	0.095	0.000	0.000	0.000	0.000
208	A	205	ALA	0	-0.011	-0.006	54.855	0.105	0.105	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.014	0.011	52.888	0.088	0.088	0.000	0.000	0.000	0.000
210	A	207	MET	0	-0.044	-0.018	53.525	0.029	0.029	0.000	0.000	0.000	0.000
211	A	208	ARG	1	0.870	0.920	56.019	5.573	5.573	0.000	0.000	0.000	0.000
212	A	209	ALA	0	0.023	0.021	57.787	0.104	0.104	0.000	0.000	0.000	0.000
213	A	210	TYR	0	-0.004	-0.014	56.729	0.069	0.069	0.000	0.000	0.000	0.000
214	A	211	ASP	-1	-0.795	-0.863	58.879	-5.352	-5.352	0.000	0.000	0.000	0.000
215	A	212	ALA	0	-0.056	-0.019	61.512	0.095	0.095	0.000	0.000	0.000	0.000
216	A	213	GLY	0	-0.014	0.002	62.591	0.079	0.079	0.000	0.000	0.000	0.000
217	A	214	GLU	-1	-0.829	-0.892	60.059	-5.163	-5.163	0.000	0.000	0.000	0.000
218	A	215	ARG	1	0.799	0.887	58.266	5.388	5.388	0.000	0.000	0.000	0.000
219	A	216	LEU	0	0.070	0.038	52.873	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	217	GLU	-1	-0.782	-0.892	53.790	-5.733	-5.733	0.000	0.000	0.000	0.000
221	A	218	ASP	-1	-0.735	-0.878	54.084	-5.577	-5.577	0.000	0.000	0.000	0.000
222	A	219	ILE	0	0.016	0.038	53.568	-0.056	-0.056	0.000	0.000	0.000	0.000
223	A	220	CYS	0	-0.090	-0.029	50.248	-0.121	-0.121	0.000	0.000	0.000	0.000
224	A	221	TYR	0	-0.054	-0.060	50.218	-0.157	-0.157	0.000	0.000	0.000	0.000
225	A	222	SER	0	0.000	-0.004	51.189	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	223	LEU	0	-0.013	-0.010	47.961	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	224	GLN	0	0.041	0.024	45.173	-0.265	-0.265	0.000	0.000	0.000	0.000
228	A	225	GLU	-1	-0.747	-0.836	47.471	-6.637	-6.637	0.000	0.000	0.000	0.000
229	A	226	TYR	0	-0.004	-0.009	49.416	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	227	ALA	0	0.001	0.002	45.613	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	228	PHE	0	0.000	-0.010	42.609	-0.153	-0.153	0.000	0.000	0.000	0.000
232	A	229	SER	0	0.040	0.004	45.055	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	230	MET	0	-0.050	0.021	47.150	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	231	LEU	0	0.022	0.007	40.460	-0.080	-0.080	0.000	0.000	0.000	0.000
235	A	232	THR	0	0.004	-0.004	42.525	-0.210	-0.210	0.000	0.000	0.000	0.000
236	A	233	GLU	-1	-0.747	-0.817	43.821	-6.354	-6.354	0.000	0.000	0.000	0.000
237	A	234	ILE	0	-0.025	-0.014	41.999	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	235	THR	0	-0.011	-0.010	38.829	-0.177	-0.177	0.000	0.000	0.000	0.000
239	A	236	GLU	-1	-0.753	-0.874	41.491	-6.801	-6.801	0.000	0.000	0.000	0.000
240	A	237	ARG	1	0.729	0.842	44.157	6.450	6.450	0.000	0.000	0.000	0.000
241	A	238	ALA	0	0.072	0.019	40.297	0.016	0.016	0.000	0.000	0.000	0.000
242	A	239	LEU	0	-0.028	0.008	39.029	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	240	ALA	0	-0.021	-0.021	41.303	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	241	HIS	0	-0.031	-0.007	42.462	0.046	0.046	0.000	0.000	0.000	0.000
245	A	242	THR	0	-0.049	-0.043	37.806	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	243	ASN	0	-0.070	-0.023	38.627	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	244	LYS	1	0.833	0.901	33.004	9.381	9.381	0.000	0.000	0.000	0.000
248	A	245	GLY	0	0.031	0.008	35.926	0.223	0.223	0.000	0.000	0.000	0.000
249	A	246	GLU	-1	-0.740	-0.876	30.887	-10.343	-10.343	0.000	0.000	0.000	0.000
250	A	247	VAL	0	-0.024	-0.011	35.201	0.020	0.020	0.000	0.000	0.000	0.000
251	A	248	MET	0	-0.038	0.000	27.526	-0.267	-0.267	0.000	0.000	0.000	0.000
252	A	249	LEU	0	-0.038	-0.007	32.863	0.178	0.178	0.000	0.000	0.000	0.000
253	A	250	VAL	0	0.061	0.005	28.684	-0.297	-0.297	0.000	0.000	0.000	0.000
254	A	251	GLY	0	0.056	0.017	30.569	0.325	0.325	0.000	0.000	0.000	0.000
255	A	252	GLY	0	-0.052	-0.033	31.781	0.051	0.051	0.000	0.000	0.000	0.000
256	A	253	VAL	0	-0.025	-0.022	33.427	0.117	0.117	0.000	0.000	0.000	0.000
257	A	254	ALA	0	0.065	0.038	33.109	0.218	0.218	0.000	0.000	0.000	0.000
258	A	255	ALA	0	-0.036	-0.016	34.554	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	256	ASN	0	-0.030	-0.002	35.694	0.149	0.149	0.000	0.000	0.000	0.000
260	A	257	ASN	0	-0.017	-0.024	39.269	-0.242	-0.242	0.000	0.000	0.000	0.000
261	A	258	ARG	1	0.751	0.841	40.885	6.736	6.736	0.000	0.000	0.000	0.000
262	A	259	LEU	0	0.011	0.002	38.760	0.067	0.067	0.000	0.000	0.000	0.000
263	A	260	ARG	1	0.837	0.897	35.224	8.584	8.584	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.914	-0.935	39.510	-7.100	-7.100	0.000	0.000	0.000	0.000
265	A	262	MET	0	-0.063	-0.009	42.560	0.060	0.060	0.000	0.000	0.000	0.000
266	A	263	LEU	0	0.014	0.002	37.944	0.058	0.058	0.000	0.000	0.000	0.000
267	A	264	LYS	1	0.897	0.946	38.083	8.040	8.040	0.000	0.000	0.000	0.000
268	A	265	ALA	0	0.031	0.017	40.760	0.043	0.043	0.000	0.000	0.000	0.000
269	A	266	MET	0	-0.078	-0.027	41.044	0.127	0.127	0.000	0.000	0.000	0.000
270	A	267	CYS	0	-0.037	-0.013	39.524	0.010	0.010	0.000	0.000	0.000	0.000
271	A	268	GLU	-1	-0.819	-0.900	41.577	-7.558	-7.558	0.000	0.000	0.000	0.000
272	A	269	GLY	0	-0.052	-0.020	43.452	0.098	0.098	0.000	0.000	0.000	0.000
273	A	270	GLN	0	-0.067	-0.044	43.416	0.275	0.275	0.000	0.000	0.000	0.000
274	A	271	ASN	0	-0.077	-0.028	42.331	0.002	0.002	0.000	0.000	0.000	0.000
275	A	272	VAL	0	-0.013	0.003	38.392	-0.075	-0.075	0.000	0.000	0.000	0.000
276	A	273	ASP	-1	-0.870	-0.918	34.662	-8.905	-8.905	0.000	0.000	0.000	0.000
277	A	274	PHE	0	-0.028	-0.050	35.594	0.010	0.010	0.000	0.000	0.000	0.000
278	A	275	TYR	0	0.044	0.029	30.347	-0.075	-0.075	0.000	0.000	0.000	0.000
279	A	276	VAL	0	-0.014	-0.033	31.253	0.206	0.206	0.000	0.000	0.000	0.000
280	A	277	PRO	0	0.032	0.025	25.940	-0.153	-0.153	0.000	0.000	0.000	0.000
281	A	278	PRO	0	0.075	0.045	24.782	0.468	0.468	0.000	0.000	0.000	0.000
282	A	279	LYS	1	0.945	0.958	26.983	10.070	10.070	0.000	0.000	0.000	0.000
283	A	280	GLU	-1	-0.913	-0.949	21.973	-13.759	-13.759	0.000	0.000	0.000	0.000
284	A	281	PHE	0	0.058	0.025	19.941	-0.255	-0.255	0.000	0.000	0.000	0.000
285	A	282	CYS	0	-0.063	0.013	24.614	0.180	0.180	0.000	0.000	0.000	0.000
286	A	283	GLY	0	0.000	-0.003	28.259	0.289	0.289	0.000	0.000	0.000	0.000
287	A	284	ASP	-1	-0.876	-0.931	26.868	-10.850	-10.850	0.000	0.000	0.000	0.000
288	A	285	ASN	0	-0.029	-0.030	21.988	-0.501	-0.501	0.000	0.000	0.000	0.000
289	A	286	GLY	0	0.069	0.027	20.450	0.074	0.074	0.000	0.000	0.000	0.000
290	A	287	ALA	0	0.051	0.027	17.453	-0.651	-0.651	0.000	0.000	0.000	0.000
291	A	288	MET	0	-0.021	-0.009	17.620	-0.622	-0.622	0.000	0.000	0.000	0.000
292	A	289	ILE	0	-0.081	-0.017	19.068	-0.112	-0.112	0.000	0.000	0.000	0.000
293	A	290	ALA	0	0.031	0.003	14.007	-0.215	-0.215	0.000	0.000	0.000	0.000
294	A	291	TRP	0	0.026	0.022	13.437	-1.197	-1.197	0.000	0.000	0.000	0.000
295	A	292	LEU	0	0.015	0.013	16.093	-0.328	-0.328	0.000	0.000	0.000	0.000
296	A	293	GLY	0	0.034	0.000	16.626	0.125	0.125	0.000	0.000	0.000	0.000
297	A	294	LEU	0	-0.006	-0.012	9.996	-0.242	-0.242	0.000	0.000	0.000	0.000
298	A	295	LEU	0	-0.030	-0.002	13.841	-0.559	-0.559	0.000	0.000	0.000	0.000
299	A	296	MET	0	-0.029	-0.010	16.580	0.241	0.241	0.000	0.000	0.000	0.000
300	A	297	HIS	0	-0.019	-0.004	11.112	-0.603	-0.603	0.000	0.000	0.000	0.000
301	A	298	LYS	1	0.980	0.988	11.289	21.473	21.473	0.000	0.000	0.000	0.000
302	A	299	ASN	0	-0.045	-0.013	13.032	-0.462	-0.462	0.000	0.000	0.000	0.000
303	A	300	GLY	0	-0.004	0.010	15.293	1.033	1.033	0.000	0.000	0.000	0.000
304	A	301	ARG	1	0.934	0.962	16.447	14.352	14.352	0.000	0.000	0.000	0.000
305	A	302	TRP	0	0.022	-0.005	12.568	-0.936	-0.936	0.000	0.000	0.000	0.000
306	A	303	MET	0	-0.029	0.032	18.359	0.692	0.692	0.000	0.000	0.000	0.000
307	A	304	SER	0	-0.045	-0.040	20.177	-0.386	-0.386	0.000	0.000	0.000	0.000
308	A	305	LEU	0	0.044	-0.009	21.332	0.097	0.097	0.000	0.000	0.000	0.000
309	A	306	ASP	-1	-0.878	-0.915	24.238	-10.256	-10.256	0.000	0.000	0.000	0.000
310	A	307	GLU	-1	-0.847	-0.891	24.238	-11.995	-11.995	0.000	0.000	0.000	0.000
311	A	308	THR	0	-0.047	-0.035	22.130	0.026	0.026	0.000	0.000	0.000	0.000
312	A	309	LYS	1	0.940	0.996	25.113	9.946	9.946	0.000	0.000	0.000	0.000
313	A	310	ILE	0	-0.029	-0.008	27.916	-0.173	-0.173	0.000	0.000	0.000	0.000
314	A	311	ILE	0	-0.003	-0.005	29.409	0.333	0.333	0.000	0.000	0.000	0.000
315	A	312	PRO	0	0.019	0.006	31.780	-0.156	-0.156	0.000	0.000	0.000	0.000
316	A	313	ASN	0	0.028	-0.002	34.032	0.013	0.013	0.000	0.000	0.000	0.000
317	A	314	TYR	0	-0.002	-0.007	26.009	0.202	0.202	0.000	0.000	0.000	0.000
318	A	315	ARG	1	0.913	0.930	32.222	8.381	8.381	0.000	0.000	0.000	0.000
319	A	316	THR	0	0.025	0.017	30.578	-0.306	-0.306	0.000	0.000	0.000	0.000
320	A	317	ASP	-1	-0.724	-0.852	30.601	-9.041	-9.041	0.000	0.000	0.000	0.000
321	A	318	MET	0	-0.086	-0.037	31.127	0.024	0.024	0.000	0.000	0.000	0.000
322	A	319	VAL	0	-0.019	0.002	25.198	-0.186	-0.186	0.000	0.000	0.000	0.000
323	A	320	GLU	-1	-0.979	-0.979	24.597	-11.034	-11.034	0.000	0.000	0.000	0.000
324	A	321	VAL	0	-0.009	-0.007	24.324	-0.439	-0.439	0.000	0.000	0.000	0.000
325	A	322	ASN	0	-0.068	-0.048	18.905	0.443	0.443	0.000	0.000	0.000	0.000
326	A	323	TRP	0	-0.046	-0.044	19.122	-0.325	-0.325	0.000	0.000	0.000	0.000
327	A	324	ILE	-1	-0.927	-0.945	20.439	-13.350	-13.350	0.000	0.000	0.000	0.000
328	A	343	ALA	0	0.058	0.020	47.947	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.838	-0.899	49.945	-5.893	-5.893	0.000	0.000	0.000	0.000
330	A	345	ALA	0	-0.022	-0.028	52.632	0.104	0.104	0.000	0.000	0.000	0.000
331	A	346	ASP	-1	-0.822	-0.873	55.050	-5.691	-5.691	0.000	0.000	0.000	0.000
332	A	347	ILE	0	0.000	-0.010	56.982	0.101	0.101	0.000	0.000	0.000	0.000
333	A	348	LYS	1	0.828	0.904	59.233	5.396	5.396	0.000	0.000	0.000	0.000
334	A	349	ARG	1	0.851	0.908	62.091	4.987	4.987	0.000	0.000	0.000	0.000
335	A	350	ASP	-1	-0.931	-0.963	64.484	-4.684	-4.684	0.000	0.000	0.000	0.000
336	A	351	SER	0	-0.040	-0.045	68.079	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	352	TYR	0	-0.042	-0.012	70.809	0.041	0.041	0.000	0.000	0.000	0.000
338	A	353	LEU	0	-0.060	-0.039	73.488	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	354	ASP	-1	-0.874	-0.946	74.925	-4.192	-4.192	0.000	0.000	0.000	0.000
340	A	355	PHE	0	-0.046	-0.013	74.019	-0.043	-0.043	0.000	0.000	0.000	0.000
341	A	356	ASP	-1	-0.770	-0.845	68.035	-4.797	-4.797	0.000	0.000	0.000	0.000
342	A	357	VAL	0	-0.038	-0.017	68.749	0.015	0.015	0.000	0.000	0.000	0.000
343	A	358	ILE	0	0.002	-0.008	61.803	-0.067	-0.067	0.000	0.000	0.000	0.000
344	A	359	ILE	0	-0.016	0.000	62.756	0.064	0.064	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.832	0.909	57.976	5.411	5.411	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.825	-0.904	60.238	-5.186	-5.186	0.000	0.000	0.000	0.000
347	A	362	ARG	1	0.773	0.871	56.380	5.478	5.478	0.000	0.000	0.000	0.000
348	A	363	VAL	0	0.047	0.038	53.647	0.087	0.087	0.000	0.000	0.000	0.000
349	A	364	LYS	1	0.892	0.947	54.758	5.805	5.805	0.000	0.000	0.000	0.000
350	A	365	LYS	1	0.813	0.891	49.131	6.391	6.391	0.000	0.000	0.000	0.000
351	A	366	GLY	0	-0.024	-0.024	50.667	0.093	0.093	0.000	0.000	0.000	0.000
352	A	367	TYR	0	-0.004	-0.011	46.524	0.050	0.050	0.000	0.000	0.000	0.000
353	A	368	ARG	1	0.877	0.938	48.399	6.128	6.128	0.000	0.000	0.000	0.000
354	A	369	ASP	-1	-0.712	-0.806	50.669	-5.678	-5.678	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.913	-0.965	53.726	-5.506	-5.506	0.000	0.000	0.000	0.000
356	A	371	ARG	1	0.809	0.869	56.565	5.653	5.653	0.000	0.000	0.000	0.000
357	A	372	LEU	0	0.011	0.007	52.342	0.067	0.067	0.000	0.000	0.000	0.000
358	A	373	ASP	-1	-0.782	-0.876	54.703	-5.833	-5.833	0.000	0.000	0.000	0.000
359	A	374	GLU	-1	-0.787	-0.885	56.098	-5.119	-5.119	0.000	0.000	0.000	0.000
360	A	375	ASN	0	0.023	0.004	58.956	0.117	0.117	0.000	0.000	0.000	0.000
361	A	376	ILE	0	-0.031	0.011	53.136	0.056	0.056	0.000	0.000	0.000	0.000
362	A	377	ARG	1	0.834	0.913	56.163	5.599	5.599	0.000	0.000	0.000	0.000
363	A	378	LYS	1	0.858	0.938	58.935	4.918	4.918	0.000	0.000	0.000	0.000
364	A	379	SER	0	-0.046	-0.043	60.218	0.052	0.052	0.000	0.000	0.000	0.000
365	A	380	ARG	1	0.754	0.840	52.163	6.055	6.055	0.000	0.000	0.000	0.000
366	A	381	THR	0	0.006	-0.007	60.169	0.018	0.018	0.000	0.000	0.000	0.000
367	A	382	ALA	0	-0.008	-0.010	62.750	0.067	0.067	0.000	0.000	0.000	0.000
368	A	383	ARG	1	0.798	0.905	58.777	5.442	5.442	0.000	0.000	0.000	0.000
369	A	384	GLU	-1	-0.740	-0.839	60.056	-5.358	-5.358	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.047	0.024	63.293	0.041	0.041	0.000	0.000	0.000	0.000
371	A	386	ARG	1	0.941	0.972	66.656	4.842	4.842	0.000	0.000	0.000	0.000
372	A	387	TYR	0	0.013	-0.008	63.183	0.038	0.038	0.000	0.000	0.000	0.000
373	A	388	LEU	0	0.028	0.017	62.306	0.027	0.027	0.000	0.000	0.000	0.000
374	A	389	ALA	0	-0.048	-0.004	66.207	0.046	0.046	0.000	0.000	0.000	0.000
375	A	390	LEU	0	0.016	0.011	67.989	0.010	0.010	0.000	0.000	0.000	0.000
376	A	391	VAL	0	0.021	0.002	64.596	0.026	0.026	0.000	0.000	0.000	0.000
377	A	392	LYS	1	0.794	0.880	67.890	4.673	4.673	0.000	0.000	0.000	0.000
378	A	393	ASP	-1	-0.892	-0.932	70.533	-4.352	-4.352	0.000	0.000	0.000	0.000
379	A	394	PHE	0	-0.030	-0.019	67.272	0.028	0.028	0.000	0.000	0.000	0.000
380	A	395	GLY	0	0.004	0.004	70.147	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	396	ILE	0	-0.039	-0.015	64.325	-0.047	-0.047	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.019	0.012	65.420	0.040	0.040	0.000	0.000	0.000	0.000
383	A	398	ALA	0	0.049	0.016	64.777	-0.101	-0.101	0.000	0.000	0.000	0.000
384	A	399	PRO	0	0.035	0.018	63.618	0.087	0.087	0.000	0.000	0.000	0.000
385	A	400	TYR	0	-0.006	0.011	66.717	0.045	0.045	0.000	0.000	0.000	0.000
386	A	401	ILE	0	-0.025	-0.010	66.404	-0.038	-0.038	0.000	0.000	0.000	0.000
387	A	402	PHE	0	-0.040	-0.027	70.145	0.068	0.068	0.000	0.000	0.000	0.000
388	A	403	ASP	-1	-0.837	-0.918	71.039	-4.371	-4.371	0.000	0.000	0.000	0.000
389	A	404	VAL	0	-0.069	-0.048	67.345	-0.104	-0.104	0.000	0.000	0.000	0.000
390	A	405	ASP	-1	-0.751	-0.840	67.980	-4.701	-4.701	0.000	0.000	0.000	0.000
391	A	406	LEU	0	0.024	-0.007	66.127	-0.097	-0.097	0.000	0.000	0.000	0.000
392	A	407	ASP	-1	-0.872	-0.915	66.036	-4.738	-4.738	0.000	0.000	0.000	0.000
393	A	408	ASN	0	-0.084	-0.068	64.661	-0.117	-0.117	0.000	0.000	0.000	0.000
394	A	409	LYS	1	0.711	0.857	61.389	5.029	5.029	0.000	0.000	0.000	0.000
395	A	410	ARG	1	0.856	0.910	62.183	4.903	4.903	0.000	0.000	0.000	0.000
396	A	411	ILE	0	-0.016	-0.006	63.368	0.072	0.072	0.000	0.000	0.000	0.000
397	A	412	MET	0	0.010	0.021	65.543	-0.051	-0.051	0.000	0.000	0.000	0.000
398	A	413	MET	0	-0.004	-0.006	63.179	0.031	0.031	0.000	0.000	0.000	0.000
399	A	414	SER	0	0.021	0.010	67.712	0.006	0.006	0.000	0.000	0.000	0.000
400	A	415	TYR	0	0.004	0.002	62.428	-0.100	-0.100	0.000	0.000	0.000	0.000
401	A	416	ILE	0	0.003	0.009	63.287	0.065	0.065	0.000	0.000	0.000	0.000
402	A	417	ASN	0	-0.020	-0.009	63.028	-0.151	-0.151	0.000	0.000	0.000	0.000
403	A	418	GLY	0	0.057	0.019	60.977	0.051	0.051	0.000	0.000	0.000	0.000
404	A	419	LYS	1	0.909	0.964	55.184	5.700	5.700	0.000	0.000	0.000	0.000
405	A	420	LEU	0	0.047	0.029	51.985	0.080	0.080	0.000	0.000	0.000	0.000
406	A	421	ALA	0	0.028	0.008	54.074	-0.038	-0.038	0.000	0.000	0.000	0.000
407	A	422	LYS	1	0.874	0.935	44.694	7.000	7.000	0.000	0.000	0.000	0.000
408	A	423	ASP	-1	-0.885	-0.945	49.260	-6.487	-6.487	0.000	0.000	0.000	0.000
409	A	424	VAL	0	-0.060	-0.043	51.122	0.058	0.058	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.010	-0.005	49.863	0.038	0.038	0.000	0.000	0.000	0.000
411	A	426	GLU	-1	-0.791	-0.896	45.566	-7.011	-7.011	0.000	0.000	0.000	0.000
412	A	427	ASP	-1	-0.927	-0.949	49.586	-6.512	-6.512	0.000	0.000	0.000	0.000
413	A	428	ASN	0	-0.068	-0.039	51.944	0.128	0.128	0.000	0.000	0.000	0.000
414	A	429	LEU	0	0.031	0.010	50.174	0.050	0.050	0.000	0.000	0.000	0.000
415	A	430	ASP	-1	-0.938	-0.954	54.197	-5.286	-5.286	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.019	-0.004	54.683	0.041	0.041	0.000	0.000	0.000	0.000
417	A	432	ALA	0	0.020	0.002	53.544	0.007	0.007	0.000	0.000	0.000	0.000
418	A	433	TYR	0	0.030	0.026	55.451	0.026	0.026	0.000	0.000	0.000	0.000
419	A	434	LYS	1	0.896	0.951	58.606	5.117	5.117	0.000	0.000	0.000	0.000
420	A	435	ILE	0	-0.016	-0.010	54.301	0.051	0.051	0.000	0.000	0.000	0.000
421	A	436	GLY	0	0.045	0.021	57.909	0.028	0.028	0.000	0.000	0.000	0.000
422	A	437	GLU	-1	-0.893	-0.956	58.664	-4.922	-4.922	0.000	0.000	0.000	0.000
423	A	438	ILE	0	-0.062	-0.028	60.252	0.075	0.075	0.000	0.000	0.000	0.000
424	A	439	VAL	0	0.020	0.012	56.989	0.040	0.040	0.000	0.000	0.000	0.000
425	A	440	GLY	0	0.040	0.021	60.264	0.021	0.021	0.000	0.000	0.000	0.000
426	A	441	LYS	1	0.785	0.880	62.486	4.795	4.795	0.000	0.000	0.000	0.000
427	A	442	LEU	0	-0.015	-0.003	60.214	0.075	0.075	0.000	0.000	0.000	0.000
428	A	443	HIS	0	-0.002	0.005	57.257	0.082	0.082	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.925	0.974	63.027	4.645	4.645	0.000	0.000	0.000	0.000
430	A	445	ASN	0	-0.091	-0.051	66.235	0.154	0.154	0.000	0.000	0.000	0.000
431	A	446	ASP	-1	-0.837	-0.903	65.015	-4.805	-4.805	0.000	0.000	0.000	0.000
432	A	447	VAL	0	-0.029	-0.003	62.698	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	448	ILE	0	-0.024	-0.006	57.406	-0.033	-0.033	0.000	0.000	0.000	0.000
434	A	449	HIS	0	-0.023	-0.045	55.810	0.001	0.001	0.000	0.000	0.000	0.000
435	A	450	ASN	0	0.019	0.011	53.698	-0.154	-0.154	0.000	0.000	0.000	0.000
436	A	451	ASP	-1	-0.792	-0.916	51.671	-6.352	-6.352	0.000	0.000	0.000	0.000
437	A	452	LEU	0	0.016	0.032	53.136	0.005	0.005	0.000	0.000	0.000	0.000
438	A	453	THR	0	0.014	0.003	49.033	-0.148	-0.148	0.000	0.000	0.000	0.000
439	A	454	THR	0	0.005	-0.022	48.903	0.130	0.130	0.000	0.000	0.000	0.000
440	A	455	SER	0	-0.005	-0.011	49.278	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	456	ASN	0	-0.052	-0.018	51.643	0.072	0.072	0.000	0.000	0.000	0.000
442	A	457	PHE	0	0.042	0.001	54.905	0.138	0.138	0.000	0.000	0.000	0.000
443	A	458	ILE	0	-0.009	0.011	56.244	-0.100	-0.100	0.000	0.000	0.000	0.000
444	A	459	PHE	0	-0.001	-0.007	58.402	0.069	0.069	0.000	0.000	0.000	0.000
445	A	460	ASP	-1	-0.916	-0.963	60.056	-4.994	-4.994	0.000	0.000	0.000	0.000
446	A	461	LYS	1	0.900	0.964	63.021	4.675	4.675	0.000	0.000	0.000	0.000
447	A	462	ASP	-1	-0.879	-0.931	64.577	-4.799	-4.799	0.000	0.000	0.000	0.000
448	A	463	LEU	0	-0.070	-0.047	57.992	-0.072	-0.072	0.000	0.000	0.000	0.000
449	A	464	TYR	0	0.004	-0.001	61.581	0.072	0.072	0.000	0.000	0.000	0.000
450	A	465	ILE	0	0.000	0.010	58.754	-0.096	-0.096	0.000	0.000	0.000	0.000
451	A	466	ILE	0	-0.017	-0.021	56.511	0.101	0.101	0.000	0.000	0.000	0.000
452	A	467	ASP	-1	-0.817	-0.921	56.431	-5.703	-5.703	0.000	0.000	0.000	0.000
453	A	468	PHE	0	0.019	0.011	58.406	0.028	0.028	0.000	0.000	0.000	0.000
454	A	469	GLY	0	0.013	0.024	58.043	0.063	0.063	0.000	0.000	0.000	0.000
455	A	470	LEU	0	-0.035	-0.020	52.496	0.048	0.048	0.000	0.000	0.000	0.000
456	A	471	GLY	0	0.007	0.018	57.063	-0.029	-0.029	0.000	0.000	0.000	0.000
457	A	472	LYS	1	0.920	0.948	59.490	5.345	5.345	0.000	0.000	0.000	0.000
458	A	473	ILE	0	-0.017	0.011	61.657	0.000	0.000	0.000	0.000	0.000	0.000
459	A	474	SER	0	-0.060	-0.079	61.009	0.009	0.009	0.000	0.000	0.000	0.000
460	A	475	ASN	0	0.021	0.011	63.611	-0.067	-0.067	0.000	0.000	0.000	0.000
461	A	476	LEU	0	-0.039	-0.004	59.888	0.011	0.011	0.000	0.000	0.000	0.000
462	A	477	ASP	-1	-0.742	-0.840	59.696	-5.184	-5.184	0.000	0.000	0.000	0.000
463	A	478	GLU	-1	-0.894	-0.958	55.482	-5.601	-5.601	0.000	0.000	0.000	0.000
464	A	479	ASP	-1	-0.880	-0.921	55.295	-5.639	-5.639	0.000	0.000	0.000	0.000
465	A	480	LYS	1	0.810	0.911	56.225	4.983	4.983	0.000	0.000	0.000	0.000
466	A	481	ALA	0	0.048	0.018	53.959	-0.058	-0.058	0.000	0.000	0.000	0.000
467	A	482	VAL	0	-0.019	-0.023	51.061	-0.137	-0.137	0.000	0.000	0.000	0.000
468	A	483	ASP	-1	-0.741	-0.861	51.685	-5.808	-5.808	0.000	0.000	0.000	0.000
469	A	484	LEU	0	-0.014	-0.004	52.792	-0.082	-0.082	0.000	0.000	0.000	0.000
470	A	485	ILE	0	-0.005	-0.008	47.151	-0.120	-0.120	0.000	0.000	0.000	0.000
471	A	486	VAL	0	-0.032	-0.008	47.697	-0.156	-0.156	0.000	0.000	0.000	0.000
472	A	487	PHE	0	0.008	0.008	48.272	-0.118	-0.118	0.000	0.000	0.000	0.000
473	A	488	LYS	1	0.824	0.912	45.840	6.672	6.672	0.000	0.000	0.000	0.000
474	A	489	LYS	1	0.878	0.918	42.260	7.238	7.238	0.000	0.000	0.000	0.000
475	A	490	ALA	0	0.010	0.013	43.723	-0.164	-0.164	0.000	0.000	0.000	0.000
476	A	491	VAL	0	0.009	0.002	44.793	-0.139	-0.139	0.000	0.000	0.000	0.000
477	A	492	LEU	0	-0.058	-0.023	39.460	-0.120	-0.120	0.000	0.000	0.000	0.000
478	A	493	SER	0	-0.068	-0.034	40.176	-0.188	-0.188	0.000	0.000	0.000	0.000
479	A	494	THR	0	-0.049	-0.051	40.506	-0.120	-0.120	0.000	0.000	0.000	0.000
480	A	495	HIS	0	0.009	0.031	43.155	0.178	0.178	0.000	0.000	0.000	0.000
481	A	496	HIS	0	-0.026	-0.018	38.201	-0.084	-0.084	0.000	0.000	0.000	0.000
482	A	497	GLU	-1	-0.877	-0.939	40.356	-7.782	-7.782	0.000	0.000	0.000	0.000
483	A	498	LYS	1	0.824	0.893	41.939	6.866	6.866	0.000	0.000	0.000	0.000
484	A	499	PHE	0	-0.022	0.010	43.430	0.157	0.157	0.000	0.000	0.000	0.000
485	A	500	ASP	-1	-0.898	-0.958	44.170	-7.006	-7.006	0.000	0.000	0.000	0.000
486	A	501	GLU	-1	-0.835	-0.890	47.006	-5.959	-5.959	0.000	0.000	0.000	0.000
487	A	502	ILE	0	-0.015	-0.019	47.058	0.166	0.166	0.000	0.000	0.000	0.000
488	A	503	TRP	0	0.000	-0.006	48.741	0.088	0.088	0.000	0.000	0.000	0.000
489	A	504	GLU	-1	-0.885	-0.942	50.742	-5.829	-5.829	0.000	0.000	0.000	0.000
490	A	505	ARG	1	0.889	0.920	52.801	5.949	5.949	0.000	0.000	0.000	0.000
491	A	506	PHE	0	-0.013	0.009	53.524	0.129	0.129	0.000	0.000	0.000	0.000
492	A	507	LEU	0	-0.002	-0.010	52.359	0.131	0.131	0.000	0.000	0.000	0.000
493	A	508	GLU	-1	-0.925	-0.960	56.266	-5.338	-5.338	0.000	0.000	0.000	0.000
494	A	509	GLY	0	0.000	0.014	58.797	0.119	0.119	0.000	0.000	0.000	0.000
495	A	510	TYR	0	-0.053	-0.060	58.473	0.110	0.110	0.000	0.000	0.000	0.000
496	A	511	LYS	1	0.902	0.954	60.150	5.220	5.220	0.000	0.000	0.000	0.000
497	A	512	SER	0	-0.081	-0.042	61.877	0.104	0.104	0.000	0.000	0.000	0.000
498	A	513	VAL	0	-0.060	-0.016	64.148	0.104	0.104	0.000	0.000	0.000	0.000
499	A	514	TYR	0	-0.031	-0.021	62.041	0.127	0.127	0.000	0.000	0.000	0.000
500	A	515	ASP	-1	-0.848	-0.933	64.026	-4.789	-4.789	0.000	0.000	0.000	0.000
501	A	516	ARG	1	0.745	0.830	63.741	4.960	4.960	0.000	0.000	0.000	0.000
502	A	517	TRP	0	0.051	0.018	57.677	-0.109	-0.109	0.000	0.000	0.000	0.000
503	A	518	GLU	-1	-0.915	-0.962	58.849	-5.322	-5.322	0.000	0.000	0.000	0.000
504	A	519	ILE	0	-0.049	-0.016	58.327	-0.085	-0.085	0.000	0.000	0.000	0.000
505	A	520	ILE	0	0.020	0.008	57.654	-0.082	-0.082	0.000	0.000	0.000	0.000
506	A	521	LEU	0	0.027	0.022	53.136	-0.126	-0.126	0.000	0.000	0.000	0.000
507	A	522	GLU	-1	-0.825	-0.905	53.545	-6.092	-6.092	0.000	0.000	0.000	0.000
508	A	523	LEU	0	-0.015	-0.002	53.495	-0.122	-0.122	0.000	0.000	0.000	0.000
509	A	524	MET	0	-0.028	-0.009	50.584	-0.114	-0.114	0.000	0.000	0.000	0.000
510	A	525	LYS	1	0.818	0.894	48.998	5.941	5.941	0.000	0.000	0.000	0.000
511	A	526	ASP	-1	-0.984	-0.988	48.705	-6.298	-6.298	0.000	0.000	0.000	0.000
512	A	527	VAL	0	-0.014	-0.009	49.193	-0.097	-0.097	0.000	0.000	0.000	0.000
513	A	528	GLU	-1	-0.850	-0.921	45.517	-6.955	-6.955	0.000	0.000	0.000	0.000
514	A	529	ARG	1	0.870	0.946	44.546	6.404	6.404	0.000	0.000	0.000	0.000
515	A	530	ARG	1	0.881	0.964	45.005	6.410	6.410	0.000	0.000	0.000	0.000
516	A	531	ALA	0	0.019	0.017	40.377	-0.137	-0.137	0.000	0.000	0.000	0.000
517	A	532	ARG	1	0.842	0.919	34.499	8.824	8.824	0.000	0.000	0.000	0.000
518	A	533	TYR	0	0.004	0.002	39.048	0.077	0.077	0.000	0.000	0.000	0.000
519	A	534	VAL	-1	-0.917	-0.965	37.320	-8.562	-8.562	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:MET)