FMO DATABASE

FMODB ID: NZM2Q

Calculation Name: 2F2A-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F2A

Chain ID: A

ChEMBL ID:

UniProt ID: P63488

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	485
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9572683.296636
FMO2-HF: Nuclear repulsion	9387749.90222
FMO2-HF: Total energy	-184933.394415
FMO2-MP2: Total energy	-185475.497711

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-343.768	-357.958	66.177	-23.515	-28.469	-0.193

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.719 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	-0.006	-0.012	3.902	8.264	10.272	-0.019	-0.891	-1.098	-0.003
4	A	4	ARG	1	0.789	0.876	2.116	42.569	34.711	21.596	-7.340	-6.398	0.023
5	A	5	TYR	0	0.081	0.028	4.901	3.494	3.750	-0.001	-0.016	-0.239	0.000
25	A	25	VAL	0	-0.011	-0.002	5.111	-9.426	-9.403	-0.001	0.000	-0.021	0.000
27	A	27	LYS	1	0.841	0.902	3.602	63.796	64.033	0.000	-0.041	-0.195	0.000
28	A	28	ASP	-1	-0.824	-0.926	1.825	-116.979	-127.202	25.543	-9.559	-5.761	-0.081
29	A	29	ILE	0	0.010	0.004	2.281	-12.154	-15.962	5.405	1.855	-3.452	-0.043
30	A	30	TYR	0	-0.005	-0.019	4.827	2.830	2.958	-0.001	-0.004	-0.122	0.000
31	A	31	ASP	-1	-0.781	-0.873	1.845	-94.351	-91.802	6.924	-4.699	-4.775	-0.048
32	A	32	ALA	0	-0.001	0.007	2.314	1.407	3.515	2.080	-1.542	-2.646	-0.006
33	A	33	ILE	0	0.000	-0.003	2.916	9.288	8.216	0.149	1.215	-0.292	0.000
35	A	35	GLU	-1	-0.887	-0.940	2.543	-43.519	-42.057	4.502	-2.493	-3.470	-0.035
6	A	6	GLU	-1	-0.898	-0.934	7.987	-22.745	-22.745	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.023	0.023	10.420	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.008	-0.026	13.221	-1.023	-1.023	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.842	-0.901	14.908	-14.483	-14.483	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.005	0.003	13.984	1.510	1.510	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.026	0.025	9.119	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.015	0.010	12.559	0.131	0.131	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.063	-0.039	15.664	0.784	0.784	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.013	0.002	10.779	0.367	0.367	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.019	0.016	11.246	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.962	0.977	14.126	15.910	15.910	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.907	-0.948	16.910	-15.579	-15.579	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.766	0.854	15.456	14.999	14.999	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.814	0.921	13.362	17.634	17.634	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.003	0.014	6.260	-1.463	-1.463	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.941	1.001	10.334	24.203	24.203	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.046	0.013	9.736	-3.200	-3.200	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.006	-0.044	9.796	-2.020	-2.020	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.919	-0.965	6.864	-35.700	-35.700	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.006	-0.004	5.713	-5.163	-5.163	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.880	-0.940	6.217	-29.765	-29.765	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.011	0.004	5.360	3.624	3.624	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.752	-0.848	7.424	-18.783	-18.783	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.035	-0.016	9.437	2.341	2.341	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.048	-0.015	11.386	2.029	2.029	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.025	0.002	10.702	1.201	1.201	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.911	0.967	13.001	16.866	16.866	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.033	-0.019	12.173	1.097	1.097	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.047	0.010	10.589	0.823	0.823	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.064	-0.036	14.801	0.597	0.597	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.033	0.029	17.055	-0.515	-0.515	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.023	-0.012	12.032	-0.495	-0.495	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.788	-0.901	14.769	-16.231	-16.231	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.849	0.929	8.703	31.145	31.145	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.901	-0.960	13.340	-20.417	-20.417	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.060	-0.050	16.100	0.651	0.651	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.009	0.020	12.240	0.066	0.066	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.011	-0.001	10.784	-0.595	-0.595	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.866	0.936	13.359	15.275	15.275	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.892	0.930	15.804	16.274	16.274	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.039	0.015	11.685	0.318	0.318	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.034	-0.021	13.751	-0.358	-0.358	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.810	-0.891	16.287	-14.455	-14.455	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	0.002	15.059	0.662	0.662	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.785	-0.862	13.436	-22.861	-22.861	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.992	-0.993	16.279	-13.493	-13.493	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.030	-0.019	19.781	0.661	0.661	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.029	-0.041	13.987	0.100	0.100	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.055	-0.033	18.856	0.500	0.500	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.845	0.917	20.772	12.764	12.764	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.857	-0.900	22.492	-12.984	-12.984	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.033	-0.013	22.945	0.397	0.397	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.033	0.008	17.014	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.907	-0.945	21.509	-12.277	-12.277	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.029	0.020	21.931	-0.510	-0.510	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.762	0.851	21.432	12.504	12.504	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.038	-0.020	17.147	-0.363	-0.363	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.019	0.020	16.410	-1.124	-1.124	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	-0.004	13.851	-0.622	-0.622	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.045	-0.021	11.983	-2.376	-2.376	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.005	-0.005	8.638	1.234	1.234	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.011	0.020	11.632	1.020	1.020	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.049	0.030	14.090	-0.572	-0.572	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.001	-0.026	14.898	0.843	0.843	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.820	0.918	18.648	12.137	12.137	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.732	-0.849	20.885	-13.214	-13.214	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.002	-0.033	22.649	0.680	0.680	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.048	-0.020	22.986	0.557	0.557	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.031	-0.011	24.195	-0.422	-0.422	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.031	0.028	20.863	-0.246	-0.246	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.001	-0.014	24.194	0.234	0.234	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.016	-0.002	24.861	-0.412	-0.412	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.006	18.859	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.872	-0.946	22.970	-12.391	-12.391	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.051	-0.037	23.014	-0.513	-0.513	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.016	-0.021	23.665	0.621	0.621	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.048	-0.024	25.733	0.553	0.553	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.005	0.004	23.658	0.304	0.304	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.032	-0.051	25.215	0.338	0.338	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.920	0.976	28.603	8.913	8.913	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.093	-0.028	30.303	0.152	0.152	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.021	-0.025	28.974	0.311	0.311	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.857	-0.922	26.897	-11.363	-11.363	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.011	0.006	26.724	0.413	0.413	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.093	-0.047	28.086	0.321	0.321	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.043	0.025	26.365	-0.415	-0.415	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.063	-0.010	26.639	0.542	0.542	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.005	-0.006	29.009	-0.185	-0.185	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.029	-0.020	30.425	0.264	0.264	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.758	-0.884	24.558	-13.237	-13.237	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.022	-0.017	25.605	0.387	0.387	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.011	-0.038	27.195	-0.331	-0.331	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.011	-0.009	24.261	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.004	0.019	19.601	-0.587	-0.587	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.912	-0.955	23.652	-11.679	-11.679	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.809	0.914	25.958	10.562	10.562	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.018	-0.006	19.723	-0.195	-0.195	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.018	-0.015	19.685	-1.286	-1.286	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.863	0.939	21.858	11.365	11.365	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.876	-0.925	21.851	-12.393	-12.393	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.031	-0.033	18.980	-0.622	-0.622	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.028	0.030	16.443	-1.026	-1.026	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.035	-0.026	12.674	0.699	0.699	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.002	0.005	14.222	-0.918	-0.918	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.015	0.021	9.810	-0.638	-0.638	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.012	12.979	-0.264	-0.264	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.808	0.920	15.435	14.294	14.294	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.044	-0.004	13.966	-0.587	-0.587	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.003	-0.004	17.645	1.487	1.487	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.050	-0.017	19.652	-0.187	-0.187	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.729	-0.840	22.907	-11.112	-11.112	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.746	-0.843	26.215	-9.701	-9.701	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.018	-0.032	28.483	0.356	0.356	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.020	-0.004	27.729	0.240	0.240	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.093	-0.025	28.754	0.240	0.240	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.011	-0.020	29.302	0.137	0.137	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.071	0.040	27.870	-0.111	-0.111	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.026	-0.040	24.947	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.033	-0.039	20.611	-0.506	-0.506	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.797	-0.870	23.452	-11.065	-11.065	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.095	-0.091	25.343	0.143	0.143	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.049	-0.026	22.427	0.347	0.347	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.063	-0.034	25.320	0.259	0.259	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.001	0.010	21.830	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.861	0.925	15.429	17.258	17.258	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.886	0.964	20.764	11.586	11.586	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.006	-0.021	16.010	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.022	0.000	15.654	0.847	0.847	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.037	-0.040	16.164	-1.465	-1.465	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.022	-0.014	12.150	0.097	0.097	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.115	0.055	14.168	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.784	-0.883	16.764	-12.149	-12.149	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.058	-0.031	13.128	-0.268	-0.268	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.909	0.951	17.917	12.319	12.319	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.007	0.018	20.925	0.568	0.568	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.037	-0.008	20.799	-0.677	-0.677	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.011	-0.009	18.159	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.086	0.045	20.056	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.033	-0.010	22.869	-0.399	-0.399	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.012	-0.002	24.989	0.111	0.111	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.021	-0.047	21.524	-0.124	-0.124	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.085	0.043	20.117	-0.488	-0.488	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.029	0.012	16.813	-0.669	-0.669	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.034	15.588	-0.982	-0.982	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.010	0.027	15.832	-0.848	-0.848	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.068	0.020	14.547	-0.745	-0.745	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.002	0.003	11.258	-1.185	-1.185	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.031	0.007	10.399	-2.156	-2.156	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.005	0.011	11.446	-1.098	-1.098	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.008	-0.003	8.976	-0.531	-0.531	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.001	0.002	6.665	-2.467	-2.467	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.051	-0.034	5.775	-5.294	-5.294	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.012	-0.002	7.582	-1.562	-1.562	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.002	0.023	9.261	1.066	1.066	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.010	-0.003	11.598	2.068	2.068	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.005	-0.027	14.127	-0.435	-0.435	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.024	0.018	16.411	0.920	0.920	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.042	0.023	20.066	-0.361	-0.361	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.012	-0.001	22.488	0.182	0.182	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.731	-0.856	26.271	-10.454	-10.454	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.006	-0.023	28.707	0.107	0.107	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.041	-0.003	31.338	0.350	0.350	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.044	0.008	29.765	0.160	0.160	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.066	-0.010	26.616	-0.176	-0.176	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.049	0.030	22.949	-0.432	-0.432	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.762	0.864	23.309	9.607	9.607	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.072	0.034	24.673	-0.584	-0.584	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.008	-0.006	21.048	-0.181	-0.181	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.005	0.006	19.964	-0.475	-0.475	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.002	0.006	20.543	-0.306	-0.306	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.009	-0.005	22.105	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.056	-0.001	16.537	-0.373	-0.373	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.033	0.023	16.967	-0.754	-0.754	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.029	0.004	15.031	-0.507	-0.507	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.007	0.007	18.205	0.913	0.913	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.001	-0.013	19.881	-0.654	-0.654	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.049	0.005	22.509	0.732	0.732	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.810	0.904	25.686	9.265	9.265	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.035	0.022	27.470	0.319	0.319	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.017	-0.035	30.336	0.223	0.223	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.079	-0.050	33.515	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.055	0.030	34.361	0.257	0.257	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.792	0.894	30.711	9.478	9.478	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.007	-0.011	27.426	-0.186	-0.186	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.041	-0.042	30.670	0.241	0.241	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.874	0.922	30.284	8.370	8.370	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.002	0.004	31.861	0.037	0.037	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.058	0.015	29.685	-0.358	-0.358	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.045	-0.014	27.849	-0.503	-0.503	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.043	-0.025	29.204	0.458	0.458	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.046	-0.012	31.067	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.020	-0.009	31.414	0.200	0.200	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.018	-0.015	34.249	0.312	0.312	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.024	0.003	36.313	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.085	-0.063	37.648	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.045	-0.019	35.482	0.121	0.121	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.780	-0.870	32.380	-9.627	-9.627	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.025	-0.014	30.029	0.184	0.184	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.041	0.023	24.681	-0.227	-0.227	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.031	0.003	24.884	0.366	0.366	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.019	0.007	20.463	-0.352	-0.352	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.003	-0.007	18.092	0.693	0.693	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.008	-0.015	15.957	-0.603	-0.603	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.838	0.899	8.971	27.138	27.138	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.027	-0.001	15.385	1.024	1.024	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.002	-0.003	18.694	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.824	0.896	20.829	13.732	13.732	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.708	-0.860	15.820	-18.426	-18.426	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.058	-0.034	19.197	0.788	0.788	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.050	0.025	21.300	0.285	0.285	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.009	0.003	19.968	0.311	0.311	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.046	0.021	18.393	0.136	0.136	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.012	0.010	21.550	0.351	0.351	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.784	-0.869	25.051	-11.512	-11.512	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.041	-0.009	22.914	0.246	0.246	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.034	-0.020	23.256	0.275	0.275	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.031	-0.031	26.040	0.479	0.479	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.013	0.012	29.471	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.038	-0.016	33.001	-0.095	-0.095	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.720	-0.822	33.561	-9.647	-9.647	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.023	-0.009	35.670	0.198	0.198	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.077	-0.046	34.849	0.354	0.354	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.755	-0.845	35.185	-8.767	-8.767	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.029	-0.004	37.271	0.018	0.018	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.098	-0.065	37.735	0.160	0.160	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.023	-0.008	35.227	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.028	0.001	36.307	0.262	0.262	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.063	-0.026	37.205	-0.193	-0.193	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.027	-0.015	36.724	0.205	0.205	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.918	-0.961	36.082	-8.341	-8.341	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.912	34.817	-9.263	-9.263	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.032	-0.019	30.499	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.835	-0.905	30.050	-10.530	-10.530	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.045	-0.046	27.605	0.311	0.311	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.025	-0.039	25.002	-0.109	-0.109	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.042	-0.027	28.072	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.855	-0.899	31.375	-8.717	-8.717	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.005	0.001	25.662	0.081	0.081	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.014	0.016	29.143	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.792	0.886	29.932	9.185	9.185	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.819	-0.898	32.956	-8.473	-8.473	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.031	0.007	33.410	0.059	0.059	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.911	0.952	36.776	8.342	8.342	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.054	-0.021	40.157	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.041	-0.005	36.050	0.100	0.100	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.869	0.945	40.259	6.835	6.835	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.003	-0.005	36.495	-0.089	-0.089	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.014	0.006	39.546	0.151	0.151	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.037	0.011	38.196	-0.228	-0.228	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.016	-0.003	38.822	0.222	0.222	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.995	1.001	40.516	6.290	6.290	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.811	-0.886	41.998	-6.944	-6.944	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.044	-0.040	36.346	-0.127	-0.127	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.020	0.010	36.267	-0.237	-0.237	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.008	0.011	38.971	0.123	0.123	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.958	-0.997	39.869	-6.807	-6.807	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.046	-0.016	39.204	-0.043	-0.043	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.074	-0.022	34.265	-0.222	-0.222	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.042	0.021	33.002	0.211	0.211	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.846	-0.939	34.796	-7.812	-7.812	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.774	-0.849	30.655	-9.391	-9.391	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.038	-0.021	29.548	-0.172	-0.172	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.799	0.907	31.661	7.684	7.684	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.926	-0.959	33.736	-8.587	-8.587	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.002	0.001	29.335	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.024	0.001	31.242	-0.073	-0.073	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.029	-0.020	32.858	0.063	0.063	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.032	0.010	32.481	0.289	0.289	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.014	0.011	30.636	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.010	-0.006	32.391	0.041	0.041	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.807	-0.890	35.994	-7.516	-7.516	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.015	-0.004	30.482	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	0.003	32.253	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.813	0.891	35.047	7.572	7.572	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.095	-0.048	35.045	0.082	0.082	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.015	-0.003	31.319	0.053	0.053	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.036	-0.022	35.854	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.004	0.007	37.135	0.177	0.177	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.032	-0.026	39.156	0.104	0.104	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.008	0.002	37.809	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.854	-0.900	40.942	-6.564	-6.564	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.940	-0.964	42.879	-6.800	-6.800	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.010	-0.003	42.695	0.139	0.139	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.104	-0.088	44.979	0.042	0.042	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.018	0.015	40.504	0.055	0.055	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.023	0.029	44.258	-0.079	-0.079	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.103	-0.090	45.848	0.117	0.117	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.026	0.002	39.809	-0.123	-0.123	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.933	0.973	41.642	6.290	6.290	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.038	-0.026	43.827	0.052	0.052	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.048	0.034	40.156	0.009	0.009	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.074	0.049	37.278	0.017	0.017	0.000	0.000	0.000	0.000
307	A	307	PRO	0	-0.007	0.002	39.558	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.029	-0.038	42.797	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.061	0.025	33.490	0.023	0.023	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.041	-0.044	34.010	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.026	0.005	39.744	0.005	0.005	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.025	-0.006	40.704	0.058	0.058	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.034	0.015	36.621	0.013	0.013	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.004	-0.012	38.620	-0.163	-0.163	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.020	-0.027	40.150	0.111	0.111	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.827	-0.868	39.842	-7.696	-7.696	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.061	0.045	37.268	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.081	-0.045	38.764	0.031	0.031	0.000	0.000	0.000	0.000
319	A	319	SER	0	0.007	0.023	41.824	0.065	0.065	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.010	-0.005	37.285	-0.144	-0.144	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.076	0.029	34.581	-0.089	-0.089	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.047	-0.045	38.138	0.042	0.042	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.880	0.961	36.414	8.419	8.419	0.000	0.000	0.000	0.000
324	A	324	PHE	0	0.000	0.003	33.808	-0.043	-0.043	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.764	-0.884	38.339	-7.593	-7.593	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.079	0.056	38.275	0.131	0.131	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.126	-0.065	39.317	0.053	0.053	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.794	0.877	39.589	7.894	7.894	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.012	0.007	34.458	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.032	0.020	33.198	0.165	0.165	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.083	-0.057	33.947	0.100	0.100	0.000	0.000	0.000	0.000
332	A	332	HIS	1	0.877	0.923	35.495	7.850	7.850	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.039	-0.039	39.081	0.005	0.005	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.938	0.970	40.415	7.576	7.576	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.892	-0.958	41.826	-7.343	-7.343	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.030	-0.003	45.167	0.166	0.166	0.000	0.000	0.000	0.000
337	A	337	HIS	0	-0.021	-0.011	46.942	0.060	0.060	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.028	-0.016	50.439	0.070	0.070	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.047	0.015	48.484	-0.134	-0.134	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.859	-0.937	48.640	-6.224	-6.224	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.818	-0.905	47.644	-6.444	-6.444	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.008	0.013	43.615	-0.155	-0.155	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.024	0.021	43.633	-0.165	-0.165	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.846	0.915	43.174	6.092	6.092	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.012	0.022	43.148	-0.074	-0.074	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.027	0.000	39.605	-0.205	-0.205	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.866	0.923	38.364	7.441	7.441	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.068	-0.047	38.458	-0.143	-0.143	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.804	-0.861	37.637	-7.879	-7.879	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.050	0.029	34.563	-0.228	-0.228	0.000	0.000	0.000	0.000
351	A	351	PHE	0	-0.019	-0.006	33.370	-0.217	-0.217	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.072	0.022	32.508	0.194	0.194	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.898	0.924	33.525	8.472	8.472	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.682	-0.798	32.609	-8.357	-8.357	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.068	0.025	32.422	0.222	0.222	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.848	0.923	35.135	8.427	8.427	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.911	0.956	35.683	8.444	8.444	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.892	0.941	33.499	8.998	8.998	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.020	0.015	37.856	0.211	0.211	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.013	0.002	40.936	0.226	0.226	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.012	0.006	41.397	0.200	0.200	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.026	0.006	42.766	0.152	0.152	0.000	0.000	0.000	0.000
363	A	363	THR	0	-0.038	-0.044	44.086	0.158	0.158	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.035	-0.008	46.649	0.158	0.158	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.007	0.016	46.211	0.159	0.159	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.004	-0.009	45.605	0.110	0.110	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.029	-0.019	49.455	0.156	0.156	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.002	-0.016	52.330	0.052	0.052	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.004	0.003	56.118	0.014	0.014	0.000	0.000	0.000	0.000
370	A	370	TYR	0	-0.014	-0.005	52.195	0.038	0.038	0.000	0.000	0.000	0.000
371	A	371	TYR	0	0.022	0.019	50.205	-0.029	-0.029	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.866	-0.961	51.740	-5.754	-5.754	0.000	0.000	0.000	0.000
373	A	373	ALA	0	-0.029	-0.016	53.349	-0.038	-0.038	0.000	0.000	0.000	0.000
374	A	374	TYR	0	0.007	0.010	48.233	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	375	TYR	0	0.025	0.031	44.070	-0.025	-0.025	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.908	0.968	47.880	5.693	5.693	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.927	0.974	50.131	6.015	6.015	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.013	-0.003	45.076	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.024	0.013	46.167	0.038	0.038	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.908	0.957	47.301	5.821	5.821	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.003	0.001	45.309	0.028	0.028	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.864	0.932	39.961	7.593	7.593	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.037	-0.020	44.634	-0.062	-0.062	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.062	-0.027	47.286	0.013	0.013	0.000	0.000	0.000	0.000
385	A	385	ILE	0	0.024	0.009	41.338	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.857	0.931	43.001	6.997	6.997	0.000	0.000	0.000	0.000
387	A	387	ASN	0	-0.018	-0.017	44.283	-0.051	-0.051	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.783	-0.872	44.366	-6.679	-6.679	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.037	0.009	37.982	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.850	-0.912	43.265	-6.994	-6.994	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.776	0.864	45.820	6.260	6.260	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.013	0.021	42.456	0.065	0.065	0.000	0.000	0.000	0.000
393	A	393	PHE	0	-0.020	-0.032	38.415	0.019	0.019	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.868	-0.908	44.222	-6.198	-6.198	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.072	-0.033	46.657	0.152	0.152	0.000	0.000	0.000	0.000
396	A	396	TYR	0	-0.049	-0.053	41.974	0.019	0.019	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.856	-0.952	39.383	-7.517	-7.517	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.037	-0.018	34.282	-0.154	-0.154	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.018	0.005	36.985	0.185	0.185	0.000	0.000	0.000	0.000
400	A	400	VAL	0	-0.001	-0.004	32.956	-0.275	-0.275	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.021	0.002	33.366	0.316	0.316	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.022	0.036	31.001	-0.312	-0.312	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.031	-0.020	26.733	0.024	0.024	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.005	-0.002	28.518	0.049	0.049	0.000	0.000	0.000	0.000
405	A	405	PRO	0	-0.005	-0.003	30.379	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	406	THR	0	0.036	0.024	30.181	0.132	0.132	0.000	0.000	0.000	0.000
407	A	407	THR	0	0.046	0.026	25.649	-0.163	-0.163	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.021	-0.007	23.118	0.208	0.208	0.000	0.000	0.000	0.000
409	A	409	PHE	0	0.068	0.043	25.084	-0.105	-0.105	0.000	0.000	0.000	0.000
410	A	410	ASN	0	-0.046	-0.046	25.234	-0.886	-0.886	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.028	-0.020	20.804	0.256	0.256	0.000	0.000	0.000	0.000
412	A	412	GLY	0	-0.055	-0.037	25.446	0.143	0.143	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.890	-0.919	28.863	-9.429	-9.429	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.786	-0.911	30.340	-9.101	-9.101	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.075	-0.024	29.168	0.164	0.164	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.968	-0.990	31.450	-8.704	-8.704	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.871	-0.913	34.807	-7.588	-7.588	0.000	0.000	0.000	0.000
418	A	418	PRO	0	-0.039	-0.018	35.739	-0.126	-0.126	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.035	-0.025	36.730	-0.024	-0.024	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.015	-0.024	34.373	0.038	0.038	0.000	0.000	0.000	0.000
421	A	421	MET	0	0.013	0.029	29.258	-0.193	-0.193	0.000	0.000	0.000	0.000
422	A	422	TYR	0	-0.094	-0.088	32.855	-0.045	-0.045	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.009	0.011	35.300	0.039	0.039	0.000	0.000	0.000	0.000
424	A	424	ASN	0	-0.051	-0.041	30.448	-0.014	-0.014	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.822	-0.894	31.657	-9.483	-9.483	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.050	-0.027	33.488	0.136	0.136	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.008	0.014	32.888	0.213	0.213	0.000	0.000	0.000	0.000
428	A	428	THR	0	0.011	0.019	29.571	-0.045	-0.045	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.003	-0.007	32.902	0.145	0.145	0.000	0.000	0.000	0.000
430	A	430	PRO	0	-0.011	-0.016	35.631	0.114	0.114	0.000	0.000	0.000	0.000
431	A	431	VAL	0	0.021	0.022	32.874	0.158	0.158	0.000	0.000	0.000	0.000
432	A	432	ASN	0	-0.041	-0.020	31.959	0.075	0.075	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.044	-0.026	36.014	0.163	0.163	0.000	0.000	0.000	0.000
434	A	434	ALA	0	0.017	0.012	39.244	0.188	0.188	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.003	0.003	37.593	0.102	0.102	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.015	0.006	36.589	-0.127	-0.127	0.000	0.000	0.000	0.000
437	A	437	PRO	0	-0.011	0.018	32.287	-0.224	-0.224	0.000	0.000	0.000	0.000
438	A	438	GLY	0	0.020	-0.010	30.952	0.289	0.289	0.000	0.000	0.000	0.000
439	A	439	ILE	0	-0.003	-0.007	24.689	-0.296	-0.296	0.000	0.000	0.000	0.000
440	A	440	SER	0	-0.038	-0.027	24.548	0.245	0.245	0.000	0.000	0.000	0.000
441	A	441	VAL	0	0.063	0.014	22.957	-0.508	-0.508	0.000	0.000	0.000	0.000
442	A	442	PRO	0	-0.001	0.018	19.927	0.520	0.520	0.000	0.000	0.000	0.000
443	A	443	CYS	0	-0.063	-0.050	23.008	0.205	0.205	0.000	0.000	0.000	0.000
444	A	444	GLY	0	0.071	0.038	24.864	0.373	0.373	0.000	0.000	0.000	0.000
445	A	445	GLN	0	-0.064	-0.043	19.540	-0.459	-0.459	0.000	0.000	0.000	0.000
446	A	446	SER	0	-0.045	-0.037	24.495	0.361	0.361	0.000	0.000	0.000	0.000
447	A	447	ASN	0	-0.011	-0.023	25.600	-0.121	-0.121	0.000	0.000	0.000	0.000
448	A	448	GLY	0	0.019	0.020	21.761	-0.230	-0.230	0.000	0.000	0.000	0.000
449	A	449	ARG	1	0.776	0.873	20.992	11.049	11.049	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.011	0.019	19.385	0.520	0.520	0.000	0.000	0.000	0.000
451	A	451	ILE	0	0.021	0.015	22.408	0.285	0.285	0.000	0.000	0.000	0.000
452	A	452	GLY	0	0.027	0.018	25.107	-0.241	-0.241	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.012	0.000	25.873	0.492	0.492	0.000	0.000	0.000	0.000
454	A	454	GLN	0	-0.007	-0.019	27.525	-0.494	-0.494	0.000	0.000	0.000	0.000
455	A	455	PHE	0	0.024	0.007	28.608	0.379	0.379	0.000	0.000	0.000	0.000
456	A	456	ILE	0	-0.007	-0.016	31.469	-0.226	-0.226	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.021	0.015	34.273	0.192	0.192	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.936	0.983	35.924	7.569	7.569	0.000	0.000	0.000	0.000
459	A	459	PRO	0	-0.026	-0.023	37.183	-0.234	-0.234	0.000	0.000	0.000	0.000
460	A	460	PHE	0	-0.018	-0.034	35.441	0.180	0.180	0.000	0.000	0.000	0.000
461	A	461	ASP	-1	-0.831	-0.891	35.745	-8.693	-8.693	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.712	-0.848	29.993	-9.598	-9.598	0.000	0.000	0.000	0.000
463	A	463	LYS	1	0.834	0.914	30.748	8.894	8.894	0.000	0.000	0.000	0.000
464	A	464	THR	0	-0.022	-0.029	31.967	-0.154	-0.154	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.049	-0.017	30.413	-0.061	-0.061	0.000	0.000	0.000	0.000
466	A	466	TYR	0	0.023	-0.014	24.757	-0.069	-0.069	0.000	0.000	0.000	0.000
467	A	467	ARG	1	0.870	0.943	28.309	8.471	8.471	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.011	-0.012	30.592	-0.046	-0.046	0.000	0.000	0.000	0.000
469	A	469	ALA	0	-0.002	0.010	26.512	-0.078	-0.078	0.000	0.000	0.000	0.000
470	A	470	TYR	0	0.019	0.006	23.413	-0.019	-0.019	0.000	0.000	0.000	0.000
471	A	471	GLN	0	-0.022	-0.020	26.762	-0.070	-0.070	0.000	0.000	0.000	0.000
472	A	472	TYR	0	0.036	0.022	26.265	0.020	0.020	0.000	0.000	0.000	0.000
473	A	473	GLU	-1	-0.745	-0.875	20.891	-14.234	-14.234	0.000	0.000	0.000	0.000
474	A	474	THR	0	-0.098	-0.045	24.027	-0.243	-0.243	0.000	0.000	0.000	0.000
475	A	475	GLN	0	-0.076	-0.039	26.237	0.237	0.237	0.000	0.000	0.000	0.000
476	A	476	TYR	0	0.003	0.006	22.659	0.122	0.122	0.000	0.000	0.000	0.000
477	A	477	ASN	0	-0.026	-0.011	19.801	-0.591	-0.591	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.002	-0.003	17.397	0.279	0.279	0.000	0.000	0.000	0.000
479	A	479	HIS	0	-0.036	-0.026	15.468	-0.989	-0.989	0.000	0.000	0.000	0.000
480	A	480	ASP	-1	-0.896	-0.938	14.065	-17.450	-17.450	0.000	0.000	0.000	0.000
481	A	481	VAL	0	-0.084	-0.056	14.849	-0.112	-0.112	0.000	0.000	0.000	0.000
482	A	482	TYR	0	0.040	-0.011	10.883	-0.462	-0.462	0.000	0.000	0.000	0.000
483	A	483	GLU	-1	-0.968	-0.983	8.719	-25.291	-25.291	0.000	0.000	0.000	0.000
484	A	484	LYS	1	0.775	0.889	9.132	17.549	17.549	0.000	0.000	0.000	0.000
485	A	485	LEU	-1	-0.943	-0.948	8.453	-17.952	-17.952	0.000	0.000	0.000	0.000

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