FMO DATABASE

FMODB ID: 7Y5RK

Calculation Name: 1MO9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | (2-[2-ketopropylthio]ethanesulfonate

Ligand 3-letter code: FAD | KPC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q56839

Base Structure: X-ray

Registration Date: 2025-10-03

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	521
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10070373.3102
FMO2-HF: Nuclear repulsion	9867904.799561
FMO2-HF: Total energy	-202468.510639
FMO2-MP2: Total energy	-203053.495072

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:LYS)

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

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.
-381.704	-378.794	19.091	-11.318	-10.684	-0.13

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.753 / q_NPA : 1.855

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	4	TRP	0	0.008	0.001	2.857	-6.592	-3.006	0.502	-1.703	-2.386	-0.015
4	A	5	ASN	0	-0.019	-0.024	4.275	9.670	9.762	0.001	-0.025	-0.067	0.000
30	A	31	GLU	-1	-0.908	-0.956	1.647	-187.966	-189.511	18.577	-9.427	-7.605	-0.114
31	A	32	VAL	0	-0.035	-0.015	3.471	15.524	16.248	0.012	-0.156	-0.581	-0.001
32	A	33	ILE	0	-0.012	0.006	5.189	-6.373	-6.320	-0.001	-0.007	-0.045	0.000
5	A	6	ALA	0	0.060	0.035	7.612	3.026	3.026	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.831	0.919	9.379	38.565	38.565	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.010	-0.024	11.964	3.724	3.724	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.846	-0.893	8.745	-53.262	-53.262	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.089	-0.076	12.299	0.368	0.368	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.028	0.005	10.139	1.350	1.350	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.028	-0.014	14.536	1.712	1.712	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.017	0.003	16.333	-1.740	-1.740	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.048	0.014	17.314	-1.102	-1.102	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.058	0.060	13.363	-0.712	-0.712	0.000	0.000	0.000	0.000
15	A	16	TRP	0	0.033	0.015	10.380	-4.160	-4.160	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.006	-0.001	13.044	-1.898	-1.898	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.026	-0.015	12.327	0.080	0.080	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.862	0.940	6.079	66.129	66.129	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.060	-0.042	9.256	-3.779	-3.779	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.882	-0.934	11.804	-38.432	-38.432	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.864	-0.935	8.227	-57.893	-57.893	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.083	-0.046	6.098	-4.506	-4.506	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.076	-0.038	8.806	-0.395	-0.395	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.913	-0.946	12.385	-36.161	-36.161	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.025	0.005	7.805	0.074	0.074	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.018	-0.025	9.938	-0.339	-0.339	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.926	-0.956	5.370	-84.062	-84.062	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.027	-0.001	7.063	-3.220	-3.220	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.049	0.025	5.462	1.355	1.355	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.079	-0.086	7.570	4.750	4.750	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.012	-0.003	9.493	0.777	0.777	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.060	0.028	12.923	2.663	2.663	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.838	-0.920	14.849	-31.044	-31.044	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.842	-0.905	13.301	-40.843	-40.843	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.042	-0.016	17.142	1.236	1.236	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.823	-0.880	20.647	-23.755	-23.755	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.010	-0.001	22.268	-0.712	-0.712	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.761	0.868	24.741	24.118	24.118	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.892	-0.952	24.190	-22.583	-22.583	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.048	-0.028	18.525	0.017	0.017	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.777	-0.879	23.979	-21.318	-21.318	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.007	-0.016	24.993	0.726	0.726	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.003	0.013	18.340	-0.781	-0.781	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.036	-0.019	20.731	1.273	1.273	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.023	0.009	18.358	-1.892	-1.892	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.038	0.020	18.207	1.382	1.382	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.024	-0.030	18.331	1.074	1.074	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.014	0.000	19.380	0.177	0.177	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.031	-0.021	22.128	0.336	0.336	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.024	0.011	25.689	0.498	0.498	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.066	0.031	22.859	0.482	0.482	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.843	0.923	20.933	27.058	27.058	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.007	-0.010	23.138	0.343	0.343	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.039	0.019	26.803	0.616	0.616	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.002	-0.005	22.659	0.035	0.035	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.002	-0.001	24.688	0.190	0.190	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.016	-0.010	26.242	0.577	0.577	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.006	0.004	26.324	0.471	0.471	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.886	0.954	22.170	27.032	27.032	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.020	-0.006	27.115	0.386	0.386	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.071	-0.018	30.291	0.505	0.505	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.018	0.021	30.006	0.439	0.439	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.031	0.008	28.967	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.712	0.814	19.493	28.473	28.473	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.004	-0.007	20.032	0.511	0.511	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.034	0.025	15.427	-0.745	-0.745	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.052	-0.004	16.980	1.123	1.123	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.032	0.012	12.867	-2.244	-2.244	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.820	-0.901	13.809	-33.333	-33.333	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.976	0.985	11.631	30.628	30.628	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.050	0.031	11.730	-0.725	-0.725	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.038	0.027	10.056	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.012	-0.004	11.777	0.552	0.552	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.013	0.020	15.089	1.326	1.326	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.029	-0.025	18.021	0.757	0.757	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.019	-0.016	20.077	1.440	1.440	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.075	0.026	21.099	-0.260	-0.260	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.018	-0.007	23.356	0.558	0.558	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.031	-0.007	21.859	0.597	0.597	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.012	0.025	18.094	-0.282	-0.282	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.030	0.005	22.159	0.471	0.471	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.056	0.036	24.925	0.722	0.722	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.013	0.012	26.120	0.542	0.542	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.008	0.021	26.560	0.478	0.478	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.008	0.001	29.172	0.048	0.048	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.013	-0.015	31.994	1.057	1.057	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.040	0.038	29.147	0.377	0.377	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.012	0.001	29.636	0.327	0.327	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.018	-0.007	34.646	0.434	0.434	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.908	-0.947	35.592	-16.921	-16.921	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.082	-0.047	34.941	0.383	0.383	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.008	-0.005	37.884	0.417	0.417	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.007	0.007	40.668	0.461	0.461	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.867	-0.930	39.801	-14.618	-14.618	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.036	-0.018	39.428	0.311	0.311	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.002	0.016	43.261	0.338	0.338	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.048	0.003	45.673	0.422	0.422	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.009	-0.012	45.116	0.309	0.309	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.773	0.885	43.499	14.391	14.391	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.033	-0.027	48.879	0.329	0.329	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.066	-0.034	50.570	0.340	0.340	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.056	0.047	50.677	-0.138	-0.138	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.014	-0.011	51.234	0.272	0.272	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.049	-0.020	52.853	0.242	0.242	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.035	-0.032	52.310	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.001	0.007	46.749	0.231	0.231	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.011	0.000	46.053	-0.349	-0.349	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.008	0.004	45.359	0.236	0.236	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.818	-0.892	48.693	-12.189	-12.189	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.042	-0.034	43.528	-0.370	-0.370	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.060	-0.049	48.306	-0.134	-0.134	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.944	-0.971	49.303	-12.395	-12.395	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.846	0.941	40.349	15.065	15.065	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.045	0.028	40.987	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.070	-0.044	37.419	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.068	0.032	35.591	0.023	0.023	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.038	-0.033	33.194	-0.329	-0.329	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.839	0.910	27.622	21.711	21.711	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.935	-0.956	30.062	-18.677	-18.677	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.010	-0.006	30.195	-0.616	-0.616	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.003	0.004	27.147	-0.658	-0.658	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.839	-0.919	25.871	-23.891	-23.891	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.016	-0.003	25.215	-0.990	-0.990	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.003	-0.016	24.338	-0.749	-0.749	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.844	0.910	19.631	28.239	28.239	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.011	0.013	20.923	-1.472	-1.472	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.001	0.014	21.339	-0.628	-0.628	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.757	0.846	19.456	29.723	29.723	0.000	0.000	0.000	0.000
132	A	134	ASN	0	0.049	0.001	16.327	-0.617	-0.617	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.026	0.020	17.921	-0.998	-0.998	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.014	-0.021	20.119	-0.439	-0.439	0.000	0.000	0.000	0.000
135	A	137	HIS	1	0.829	0.918	16.624	32.868	32.868	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.088	0.044	16.250	-1.308	-1.308	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.037	-0.020	17.292	-0.240	-0.240	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.055	-0.018	19.147	0.695	0.695	0.000	0.000	0.000	0.000
139	A	141	ASN	0	0.058	0.040	12.755	2.364	2.364	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.039	0.028	16.569	0.041	0.041	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.053	0.041	18.122	0.252	0.252	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.018	-0.040	18.541	1.460	1.460	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.831	0.947	13.621	38.058	38.058	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.796	-0.895	16.694	-33.060	-33.060	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.050	-0.025	20.562	0.881	0.881	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.051	-0.026	22.980	0.942	0.942	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.033	-0.004	21.653	0.134	0.134	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.041	-0.015	19.777	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.735	-0.829	17.149	-32.802	-32.802	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.055	-0.054	12.630	0.924	0.924	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.002	0.005	9.974	-2.922	-2.922	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.034	-0.015	10.626	3.546	3.546	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.019	-0.020	6.573	0.222	0.222	0.000	0.000	0.000	0.000
154	A	156	CYS	0	0.016	0.016	7.670	-6.544	-6.544	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.041	-0.027	9.294	4.406	4.406	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.007	0.019	11.967	-1.287	-1.287	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.946	0.984	11.764	41.592	41.592	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.004	0.003	15.704	0.021	0.021	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.016	-0.005	16.737	0.171	0.171	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.757	-0.856	20.524	-23.198	-23.198	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.004	-0.027	23.406	-1.062	-1.062	0.000	0.000	0.000	0.000
162	A	164	HIS	1	0.776	0.901	24.757	21.861	21.861	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.013	-0.028	19.212	-0.437	-0.437	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.006	0.001	15.726	0.352	0.352	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.914	-0.953	11.038	-43.597	-43.597	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.017	-0.008	11.026	0.043	0.043	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.005	-0.028	6.964	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.019	0.000	7.637	-2.791	-2.791	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.881	0.960	8.395	56.552	56.552	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.013	0.004	11.867	0.167	0.167	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.016	0.010	12.619	0.853	0.853	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.890	0.924	17.666	25.826	25.826	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.009	0.006	21.492	-0.449	-0.449	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.878	0.947	23.900	21.737	21.737	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.026	-0.024	26.319	1.367	1.367	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.003	0.019	21.799	-1.158	-1.158	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.006	-0.003	24.040	1.151	1.151	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.004	0.001	23.152	-1.411	-1.411	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.004	-0.012	22.654	1.151	1.151	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.000	0.007	19.696	-0.471	-0.471	0.000	0.000	0.000	0.000
181	A	183	GLY	0	-0.026	-0.002	22.119	-0.244	-0.244	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.034	0.013	25.362	0.120	0.120	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.041	-0.034	25.065	-1.103	-1.103	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.050	0.029	25.328	0.762	0.762	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.005	0.021	28.290	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.021	-0.004	30.702	0.168	0.168	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.021	-0.016	32.744	0.485	0.485	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.924	-0.956	35.285	-16.653	-16.653	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.002	-0.003	36.975	0.529	0.529	0.000	0.000	0.000	0.000
190	A	192	PRO	0	-0.037	-0.034	37.231	-0.417	-0.417	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.104	0.053	36.642	0.232	0.232	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.081	-0.028	32.833	-0.241	-0.241	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.024	-0.021	30.285	-0.682	-0.682	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.029	0.039	31.120	-0.429	-0.429	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.893	0.935	30.107	19.031	19.031	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.081	0.034	31.786	0.626	0.626	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.054	-0.013	32.668	0.507	0.507	0.000	0.000	0.000	0.000
198	A	200	PHE	0	0.014	0.013	28.268	-0.657	-0.657	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.788	-0.885	27.353	-22.038	-22.038	0.000	0.000	0.000	0.000
200	A	202	HIS	1	0.801	0.849	26.323	22.213	22.213	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.098	-0.044	23.517	-0.579	-0.579	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.090	0.030	24.592	-0.383	-0.383	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.017	0.007	25.689	-0.277	-0.277	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.046	-0.030	23.565	0.133	0.133	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.800	-0.870	20.199	-32.073	-32.073	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.911	-0.961	22.802	-25.842	-25.842	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.047	-0.002	25.199	0.826	0.826	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.903	-0.958	27.210	-21.569	-21.569	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.072	-0.060	28.693	0.212	0.212	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.735	-0.850	32.500	-18.212	-18.212	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.037	-0.015	34.678	0.335	0.335	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.086	0.049	37.494	0.269	0.269	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.015	-0.014	41.221	-0.135	-0.135	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.009	-0.002	43.373	0.324	0.324	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.001	0.032	39.104	-0.311	-0.311	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.009	0.012	40.382	0.414	0.414	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.014	-0.005	38.160	-0.542	-0.542	0.000	0.000	0.000	0.000
218	A	220	VAL	0	0.018	0.015	38.112	0.499	0.499	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.008	-0.008	38.143	-0.498	-0.498	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.011	-0.011	40.230	0.190	0.190	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.069	-0.025	36.351	0.277	0.277	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.816	0.893	37.356	16.746	16.746	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.055	0.021	32.713	0.107	0.107	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.011	0.000	35.985	-0.208	-0.208	0.000	0.000	0.000	0.000
225	A	227	VAL	0	0.002	-0.001	38.306	0.130	0.130	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.831	-0.914	36.719	-17.248	-17.248	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.013	0.002	29.861	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.036	0.029	36.702	0.074	0.074	0.000	0.000	0.000	0.000
229	A	231	CYS	0	-0.041	-0.002	40.108	0.311	0.311	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.022	0.015	34.529	0.174	0.174	0.000	0.000	0.000	0.000
231	A	233	PHE	0	0.023	-0.007	34.196	0.067	0.067	0.000	0.000	0.000	0.000
232	A	234	ASN	0	0.019	0.015	39.441	0.137	0.137	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.059	0.041	41.389	0.237	0.237	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.047	-0.025	37.704	0.126	0.126	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.012	0.003	41.071	0.053	0.053	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.762	0.849	38.628	16.408	16.408	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.864	0.902	44.412	13.129	13.129	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.018	-0.019	42.015	-0.446	-0.446	0.000	0.000	0.000	0.000
239	A	241	VAL	0	-0.007	0.005	44.224	0.274	0.274	0.000	0.000	0.000	0.000
240	A	242	MET	0	-0.039	-0.015	41.432	-0.344	-0.344	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.052	0.024	42.873	0.371	0.371	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.024	-0.012	43.063	-0.435	-0.435	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.994	1.002	42.327	14.641	14.641	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.075	-0.038	45.337	0.160	0.160	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.789	-0.901	47.905	-12.206	-12.206	0.000	0.000	0.000	0.000
246	A	248	PRO	0	-0.001	0.007	46.479	-0.380	-0.380	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.049	0.007	44.449	0.214	0.214	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.885	0.933	45.290	13.861	13.861	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.028	-0.002	41.358	0.152	0.152	0.000	0.000	0.000	0.000
250	A	252	ILE	0	0.028	0.039	46.034	0.056	0.056	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.812	0.877	48.789	13.068	13.068	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.734	-0.841	51.460	-11.327	-11.327	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.013	-0.005	53.666	-0.373	-0.373	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.786	-0.869	55.670	-10.823	-10.823	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.010	-0.029	50.993	-0.114	-0.114	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.776	0.874	50.011	12.107	12.107	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.000	0.003	51.977	-0.158	-0.158	0.000	0.000	0.000	0.000
258	A	260	TYR	0	0.032	-0.002	51.703	-0.177	-0.177	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.004	-0.004	47.243	-0.129	-0.129	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.027	-0.023	48.887	-0.159	-0.159	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.882	-0.939	51.023	-11.620	-11.620	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.840	0.919	50.384	11.963	11.963	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.034	-0.019	44.759	-0.148	-0.148	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.873	0.939	49.031	11.898	11.898	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.803	-0.858	51.851	-11.687	-11.687	0.000	0.000	0.000	0.000
266	A	268	GLN	0	-0.021	-0.005	47.720	-0.107	-0.107	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.026	0.031	48.873	-0.195	-0.195	0.000	0.000	0.000	0.000
268	A	270	MET	0	-0.077	-0.032	43.307	-0.193	-0.193	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.798	-0.860	47.914	-12.596	-12.596	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.028	-0.022	47.130	-0.287	-0.287	0.000	0.000	0.000	0.000
271	A	273	ILE	0	0.009	0.006	47.851	0.324	0.324	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.016	0.004	48.148	-0.328	-0.328	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.020	-0.007	49.117	0.174	0.174	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.035	-0.022	46.916	0.007	0.007	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.065	-0.048	44.511	-0.543	-0.543	0.000	0.000	0.000	0.000
276	A	278	VAL	0	0.022	0.013	40.558	0.249	0.249	0.000	0.000	0.000	0.000
277	A	279	THR	0	-0.024	-0.018	43.145	-0.141	-0.141	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.941	0.964	41.876	14.236	14.236	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.020	0.031	36.832	0.191	0.191	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.839	-0.889	40.328	-13.755	-13.755	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.892	-0.963	36.055	-17.496	-17.496	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.741	-0.864	38.692	-15.956	-15.956	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.046	-0.035	39.603	-0.255	-0.255	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.095	-0.045	36.780	-0.198	-0.198	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.014	0.019	34.886	-0.703	-0.703	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.873	0.933	32.523	17.766	17.766	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.031	-0.001	35.805	0.464	0.464	0.000	0.000	0.000	0.000
288	A	290	GLN	0	-0.025	-0.018	38.246	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.007	-0.001	41.932	0.360	0.360	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.021	0.003	40.644	-0.375	-0.375	0.000	0.000	0.000	0.000
291	A	293	VAL	0	0.007	0.008	43.286	0.348	0.348	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.032	0.010	44.876	-0.331	-0.331	0.000	0.000	0.000	0.000
293	A	295	MET	0	0.008	0.028	46.916	0.387	0.387	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.000	-0.027	48.964	-0.202	-0.202	0.000	0.000	0.000	0.000
295	A	297	PRO	0	-0.009	-0.010	51.527	0.177	0.177	0.000	0.000	0.000	0.000
296	A	298	ASN	0	-0.051	-0.020	54.556	0.138	0.138	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.034	0.030	55.074	0.131	0.131	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.963	-0.989	50.230	-12.684	-12.684	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.023	0.005	48.981	0.169	0.169	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.774	0.823	46.831	13.028	13.028	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.034	-0.015	45.472	0.228	0.228	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.839	-0.900	45.098	-13.392	-13.392	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.067	-0.073	40.866	-0.099	-0.099	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.797	-0.886	38.482	-16.442	-16.442	0.000	0.000	0.000	0.000
305	A	307	PHE	0	-0.033	0.000	32.928	-0.661	-0.661	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.005	0.005	35.950	0.501	0.501	0.000	0.000	0.000	0.000
307	A	309	PHE	0	-0.002	0.000	31.475	-0.564	-0.564	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.016	-0.001	32.148	0.692	0.692	0.000	0.000	0.000	0.000
309	A	311	GLY	0	0.018	0.008	33.396	-0.575	-0.575	0.000	0.000	0.000	0.000
310	A	312	LEU	0	-0.049	-0.030	33.963	0.586	0.586	0.000	0.000	0.000	0.000
311	A	313	GLY	0	-0.047	-0.025	33.855	-0.301	-0.301	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.789	-0.876	27.149	-22.260	-22.260	0.000	0.000	0.000	0.000
313	A	315	GLN	0	-0.023	-0.038	29.149	0.854	0.854	0.000	0.000	0.000	0.000
314	A	316	PRO	0	-0.036	-0.006	27.793	-1.011	-1.011	0.000	0.000	0.000	0.000
315	A	317	ARG	1	0.861	0.936	21.426	26.072	26.072	0.000	0.000	0.000	0.000
316	A	318	SER	0	-0.021	-0.034	24.223	-0.921	-0.921	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.014	0.012	25.537	-0.149	-0.149	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.934	-0.965	18.826	-29.606	-29.606	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.030	-0.001	21.042	0.112	0.112	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.018	0.008	24.167	0.389	0.389	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.928	0.964	25.152	22.329	22.329	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.058	-0.022	20.615	0.402	0.402	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.034	-0.025	24.326	0.319	0.319	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.008	0.020	27.198	0.574	0.574	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.067	-0.033	26.989	0.404	0.404	0.000	0.000	0.000	0.000
326	A	328	ASP	-1	-0.819	-0.892	31.134	-16.679	-16.679	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.055	-0.038	30.221	-0.482	-0.482	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.013	0.013	34.317	0.561	0.561	0.000	0.000	0.000	0.000
329	A	331	PRO	0	-0.038	-0.024	36.178	-0.218	-0.218	0.000	0.000	0.000	0.000
330	A	332	LYS	1	0.903	0.945	35.297	16.810	16.810	0.000	0.000	0.000	0.000
331	A	333	GLY	0	0.047	0.037	32.053	-0.501	-0.501	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.838	-0.915	31.017	-17.858	-17.858	0.000	0.000	0.000	0.000
333	A	335	VAL	0	0.006	-0.007	28.312	0.279	0.279	0.000	0.000	0.000	0.000
334	A	336	LEU	0	-0.022	-0.006	31.709	0.221	0.221	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.019	-0.017	32.559	-0.370	-0.370	0.000	0.000	0.000	0.000
336	A	338	ASN	0	0.004	-0.001	35.509	0.275	0.275	0.000	0.000	0.000	0.000
337	A	339	GLU	-1	-0.882	-0.958	37.306	-14.919	-14.919	0.000	0.000	0.000	0.000
338	A	340	TYR	0	-0.053	-0.026	37.463	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	LEU	0	-0.057	-0.030	32.415	-0.511	-0.511	0.000	0.000	0.000	0.000
340	A	342	GLN	0	0.029	0.029	32.409	-0.348	-0.348	0.000	0.000	0.000	0.000
341	A	343	THR	0	-0.008	-0.017	29.951	0.379	0.379	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.018	-0.019	33.231	0.006	0.006	0.000	0.000	0.000	0.000
343	A	345	VAL	0	0.000	0.018	29.149	0.260	0.260	0.000	0.000	0.000	0.000
344	A	346	PRO	0	0.047	0.009	31.731	-0.299	-0.299	0.000	0.000	0.000	0.000
345	A	347	ASN	0	-0.028	-0.024	29.291	-0.378	-0.378	0.000	0.000	0.000	0.000
346	A	348	VAL	0	0.022	0.030	26.659	-0.936	-0.936	0.000	0.000	0.000	0.000
347	A	349	TYR	0	0.030	0.025	28.262	0.986	0.986	0.000	0.000	0.000	0.000
348	A	350	ALA	0	0.002	0.008	27.763	-0.948	-0.948	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.023	-0.010	26.773	0.691	0.691	0.000	0.000	0.000	0.000
350	A	352	GLY	0	-0.012	-0.022	27.927	-0.647	-0.647	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.888	-0.962	28.195	-20.735	-20.735	0.000	0.000	0.000	0.000
352	A	354	LEU	0	-0.025	0.004	25.287	0.326	0.326	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.007	0.011	28.619	0.318	0.318	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.046	0.029	31.885	0.660	0.660	0.000	0.000	0.000	0.000
355	A	357	GLY	0	-0.045	-0.019	33.699	-0.304	-0.304	0.000	0.000	0.000	0.000
356	A	358	PRO	0	-0.010	-0.012	36.366	0.114	0.114	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.031	-0.008	31.906	-0.359	-0.359	0.000	0.000	0.000	0.000
358	A	360	GLU	-1	-0.776	-0.868	33.312	-17.742	-17.742	0.000	0.000	0.000	0.000
359	A	361	MET	0	0.022	-0.004	27.485	-0.485	-0.485	0.000	0.000	0.000	0.000
360	A	362	PHE	0	0.005	0.000	31.837	-0.438	-0.438	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.883	0.965	32.482	18.682	18.682	0.000	0.000	0.000	0.000
362	A	364	ALA	0	0.031	0.017	28.409	-0.209	-0.209	0.000	0.000	0.000	0.000
363	A	365	ARG	1	0.953	0.991	28.512	20.959	20.959	0.000	0.000	0.000	0.000
364	A	366	LYS	1	0.962	0.991	30.561	16.603	16.603	0.000	0.000	0.000	0.000
365	A	367	SER	0	0.027	-0.003	31.467	-0.066	-0.066	0.000	0.000	0.000	0.000
366	A	368	GLY	0	0.037	0.021	28.718	-0.039	-0.039	0.000	0.000	0.000	0.000
367	A	369	CYS	0	-0.060	-0.032	29.342	-0.214	-0.214	0.000	0.000	0.000	0.000
368	A	370	TYR	0	-0.002	-0.009	31.612	0.150	0.150	0.000	0.000	0.000	0.000
369	A	371	ALA	0	0.018	0.027	29.908	0.334	0.334	0.000	0.000	0.000	0.000
370	A	372	ALA	0	0.009	0.004	28.959	0.006	0.006	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.789	0.858	30.574	17.221	17.221	0.000	0.000	0.000	0.000
372	A	374	ASN	0	-0.051	-0.047	34.332	0.682	0.682	0.000	0.000	0.000	0.000
373	A	375	VAL	0	-0.038	-0.008	28.552	0.166	0.166	0.000	0.000	0.000	0.000
374	A	376	MET	0	-0.039	-0.006	31.087	-0.274	-0.274	0.000	0.000	0.000	0.000
375	A	377	GLY	0	-0.001	0.010	33.516	0.414	0.414	0.000	0.000	0.000	0.000
376	A	378	GLU	-1	-0.826	-0.876	36.604	-16.145	-16.145	0.000	0.000	0.000	0.000
377	A	379	LYS	1	0.942	0.967	37.971	14.152	14.152	0.000	0.000	0.000	0.000
378	A	380	ILE	0	-0.028	-0.008	37.739	0.456	0.456	0.000	0.000	0.000	0.000
379	A	381	SER	0	0.029	0.029	38.535	-0.456	-0.456	0.000	0.000	0.000	0.000
380	A	382	TYR	0	-0.040	-0.040	35.275	-0.090	-0.090	0.000	0.000	0.000	0.000
381	A	383	THR	0	0.033	0.019	38.798	-0.112	-0.112	0.000	0.000	0.000	0.000
382	A	384	PRO	0	-0.041	-0.024	37.658	0.279	0.279	0.000	0.000	0.000	0.000
383	A	385	LYS	1	1.005	0.997	40.465	13.335	13.335	0.000	0.000	0.000	0.000
384	A	386	ASN	0	-0.014	-0.008	44.130	-0.093	-0.093	0.000	0.000	0.000	0.000
385	A	387	TYR	0	-0.016	0.004	41.571	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	388	PRO	0	0.035	0.024	42.346	0.230	0.230	0.000	0.000	0.000	0.000
387	A	389	ASP	-1	-0.857	-0.928	40.547	-16.226	-16.226	0.000	0.000	0.000	0.000
388	A	390	PHE	0	-0.015	-0.011	36.554	0.228	0.228	0.000	0.000	0.000	0.000
389	A	391	LEU	0	-0.016	-0.004	39.821	-0.341	-0.341	0.000	0.000	0.000	0.000
390	A	392	HIS	0	0.020	0.005	36.817	0.090	0.090	0.000	0.000	0.000	0.000
391	A	393	THR	0	0.003	-0.040	40.949	0.031	0.031	0.000	0.000	0.000	0.000
392	A	394	HIS	0	0.072	0.029	41.740	-0.316	-0.316	0.000	0.000	0.000	0.000
393	A	395	TYR	0	-0.028	-0.007	43.935	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	396	GLU	-1	-0.885	-0.951	41.191	-15.565	-15.565	0.000	0.000	0.000	0.000
395	A	397	VAL	0	-0.008	-0.010	43.562	0.454	0.454	0.000	0.000	0.000	0.000
396	A	398	SER	0	0.002	-0.006	44.065	-0.523	-0.523	0.000	0.000	0.000	0.000
397	A	399	PHE	0	-0.014	-0.014	43.607	0.409	0.409	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.008	0.000	46.403	-0.360	-0.360	0.000	0.000	0.000	0.000
399	A	401	GLY	0	0.010	0.016	48.568	0.287	0.287	0.000	0.000	0.000	0.000
400	A	402	MET	0	-0.056	-0.031	50.774	-0.128	-0.128	0.000	0.000	0.000	0.000
401	A	403	GLY	0	0.062	0.033	53.566	0.001	0.001	0.000	0.000	0.000	0.000
402	A	404	GLU	-1	-0.741	-0.854	54.827	-10.393	-10.393	0.000	0.000	0.000	0.000
403	A	405	GLU	-1	-0.831	-0.932	57.684	-10.993	-10.993	0.000	0.000	0.000	0.000
404	A	406	GLU	-1	-0.787	-0.868	52.450	-12.246	-12.246	0.000	0.000	0.000	0.000
405	A	407	ALA	0	0.017	0.000	56.961	0.071	0.071	0.000	0.000	0.000	0.000
406	A	408	ARG	1	0.865	0.915	58.828	10.324	10.324	0.000	0.000	0.000	0.000
407	A	409	ALA	0	-0.013	0.000	58.733	0.141	0.141	0.000	0.000	0.000	0.000
408	A	410	ALA	0	-0.061	-0.026	57.594	0.048	0.048	0.000	0.000	0.000	0.000
409	A	411	GLY	0	-0.008	-0.007	59.699	0.018	0.018	0.000	0.000	0.000	0.000
410	A	412	HIS	1	0.805	0.895	59.429	10.786	10.786	0.000	0.000	0.000	0.000
411	A	413	GLU	-1	-0.832	-0.908	63.527	-9.245	-9.245	0.000	0.000	0.000	0.000
412	A	414	ILE	0	-0.063	-0.036	61.398	-0.104	-0.104	0.000	0.000	0.000	0.000
413	A	415	VAL	0	-0.013	0.007	64.012	0.160	0.160	0.000	0.000	0.000	0.000
414	A	416	THR	0	-0.052	-0.035	60.487	-0.147	-0.147	0.000	0.000	0.000	0.000
415	A	417	ILE	0	-0.009	0.008	60.060	0.179	0.179	0.000	0.000	0.000	0.000
416	A	418	LYS	1	0.794	0.874	58.666	10.184	10.184	0.000	0.000	0.000	0.000
417	A	419	MET	0	-0.014	0.019	57.409	0.178	0.178	0.000	0.000	0.000	0.000
418	A	420	PRO	0	0.067	0.021	57.279	-0.250	-0.250	0.000	0.000	0.000	0.000
419	A	421	PRO	0	0.007	-0.008	60.471	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	422	ASP	-1	-0.891	-0.929	63.897	-9.992	-9.992	0.000	0.000	0.000	0.000
421	A	423	THR	0	-0.020	-0.017	65.780	0.201	0.201	0.000	0.000	0.000	0.000
422	A	424	GLU	-1	-0.918	-0.957	67.627	-8.947	-8.947	0.000	0.000	0.000	0.000
423	A	425	ASN	0	0.001	0.005	66.481	0.010	0.010	0.000	0.000	0.000	0.000
424	A	426	GLY	0	0.015	0.011	64.435	-0.150	-0.150	0.000	0.000	0.000	0.000
425	A	427	LEU	0	-0.014	-0.020	57.782	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	428	ASN	0	-0.067	-0.020	60.376	-0.257	-0.257	0.000	0.000	0.000	0.000
427	A	429	VAL	0	0.003	-0.009	61.604	0.198	0.198	0.000	0.000	0.000	0.000
428	A	430	ALA	0	0.012	0.016	59.649	-0.168	-0.168	0.000	0.000	0.000	0.000
429	A	431	LEU	0	-0.047	-0.026	58.188	-0.045	-0.045	0.000	0.000	0.000	0.000
430	A	432	PRO	0	0.019	0.015	54.220	0.095	0.095	0.000	0.000	0.000	0.000
431	A	433	ALA	0	0.007	0.007	54.428	-0.067	-0.067	0.000	0.000	0.000	0.000
432	A	434	SER	0	0.013	0.004	50.749	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	435	ASP	-1	-0.836	-0.925	46.698	-13.181	-13.181	0.000	0.000	0.000	0.000
434	A	436	ARG	1	0.825	0.891	41.119	14.737	14.737	0.000	0.000	0.000	0.000
435	A	437	THR	0	0.015	0.021	47.565	0.095	0.095	0.000	0.000	0.000	0.000
436	A	438	MET	0	-0.033	-0.006	50.846	0.206	0.206	0.000	0.000	0.000	0.000
437	A	439	LEU	0	0.026	0.004	49.488	0.222	0.222	0.000	0.000	0.000	0.000
438	A	440	TYR	0	0.051	0.026	47.480	0.233	0.233	0.000	0.000	0.000	0.000
439	A	441	ALA	0	0.007	0.014	54.113	0.217	0.217	0.000	0.000	0.000	0.000
440	A	442	PHE	0	-0.027	-0.020	56.625	0.254	0.254	0.000	0.000	0.000	0.000
441	A	443	GLY	0	0.010	0.028	56.989	0.161	0.161	0.000	0.000	0.000	0.000
442	A	444	LYS	1	0.934	0.949	57.922	10.453	10.453	0.000	0.000	0.000	0.000
443	A	445	GLY	0	-0.012	-0.002	60.019	-0.041	-0.041	0.000	0.000	0.000	0.000
444	A	446	THR	0	0.025	-0.002	55.268	-0.062	-0.062	0.000	0.000	0.000	0.000
445	A	447	ALA	0	-0.001	0.012	56.161	-0.186	-0.186	0.000	0.000	0.000	0.000
446	A	448	HIS	0	0.001	-0.009	56.526	-0.022	-0.022	0.000	0.000	0.000	0.000
447	A	449	MET	0	-0.018	0.005	51.054	-0.102	-0.102	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.051	-0.033	52.080	-0.271	-0.271	0.000	0.000	0.000	0.000
449	A	451	GLY	0	0.042	0.013	52.026	-0.196	-0.196	0.000	0.000	0.000	0.000
450	A	452	PHE	0	-0.042	-0.011	52.489	0.255	0.255	0.000	0.000	0.000	0.000
451	A	453	GLN	0	-0.023	-0.016	52.678	-0.223	-0.223	0.000	0.000	0.000	0.000
452	A	454	LYS	1	0.764	0.856	54.313	11.397	11.397	0.000	0.000	0.000	0.000
453	A	455	ILE	0	-0.008	0.008	54.688	-0.294	-0.294	0.000	0.000	0.000	0.000
454	A	456	VAL	0	-0.004	-0.010	56.573	0.264	0.264	0.000	0.000	0.000	0.000
455	A	457	ILE	0	0.025	0.006	58.117	-0.154	-0.154	0.000	0.000	0.000	0.000
456	A	458	ASP	-1	-0.778	-0.867	60.864	-10.068	-10.068	0.000	0.000	0.000	0.000
457	A	459	ALA	0	-0.016	-0.018	62.911	0.044	0.044	0.000	0.000	0.000	0.000
458	A	460	LYS	1	0.831	0.913	66.138	9.340	9.340	0.000	0.000	0.000	0.000
459	A	461	THR	0	-0.059	-0.053	62.973	0.000	0.000	0.000	0.000	0.000	0.000
460	A	462	ARG	1	0.767	0.844	63.804	9.607	9.607	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.942	0.991	58.595	10.829	10.829	0.000	0.000	0.000	0.000
462	A	464	VAL	0	0.009	0.007	55.119	0.078	0.078	0.000	0.000	0.000	0.000
463	A	465	LEU	0	-0.039	-0.030	56.134	-0.134	-0.134	0.000	0.000	0.000	0.000
464	A	466	GLY	0	-0.010	-0.005	52.951	-0.213	-0.213	0.000	0.000	0.000	0.000
465	A	467	ALA	0	-0.015	0.015	51.054	0.250	0.250	0.000	0.000	0.000	0.000
466	A	468	HIS	0	-0.007	-0.029	50.528	-0.473	-0.473	0.000	0.000	0.000	0.000
467	A	469	HIS	0	-0.028	-0.024	48.597	0.109	0.109	0.000	0.000	0.000	0.000
468	A	470	VAL	0	0.008	0.013	48.316	-0.335	-0.335	0.000	0.000	0.000	0.000
469	A	471	GLY	0	0.056	0.019	47.461	0.352	0.352	0.000	0.000	0.000	0.000
470	A	472	TYR	0	-0.004	-0.013	43.206	-0.175	-0.175	0.000	0.000	0.000	0.000
471	A	473	GLY	0	0.033	0.017	43.494	0.308	0.308	0.000	0.000	0.000	0.000
472	A	474	ALA	0	-0.009	0.000	44.516	0.041	0.041	0.000	0.000	0.000	0.000
473	A	475	LYS	1	0.878	0.955	36.558	17.031	17.031	0.000	0.000	0.000	0.000
474	A	476	ASP	-1	-0.876	-0.941	39.462	-16.009	-16.009	0.000	0.000	0.000	0.000
475	A	477	ALA	0	0.062	0.026	41.885	-0.011	-0.011	0.000	0.000	0.000	0.000
476	A	478	PHE	0	0.012	-0.006	44.780	0.183	0.183	0.000	0.000	0.000	0.000
477	A	479	GLN	0	-0.122	-0.053	38.682	-0.306	-0.306	0.000	0.000	0.000	0.000
478	A	480	TYR	0	-0.014	-0.011	40.446	0.079	0.079	0.000	0.000	0.000	0.000
479	A	481	LEU	0	0.041	0.032	45.740	0.222	0.222	0.000	0.000	0.000	0.000
480	A	482	ASN	0	0.024	-0.004	45.482	0.388	0.388	0.000	0.000	0.000	0.000
481	A	483	VAL	0	-0.083	-0.037	44.720	0.086	0.086	0.000	0.000	0.000	0.000
482	A	484	LEU	0	0.051	0.031	47.653	0.175	0.175	0.000	0.000	0.000	0.000
483	A	485	ILE	0	0.028	0.009	50.961	0.221	0.221	0.000	0.000	0.000	0.000
484	A	486	LYS	1	0.807	0.904	44.813	14.268	14.268	0.000	0.000	0.000	0.000
485	A	487	GLN	0	-0.038	-0.011	49.957	0.152	0.152	0.000	0.000	0.000	0.000
486	A	488	GLY	0	-0.068	-0.025	53.121	0.224	0.224	0.000	0.000	0.000	0.000
487	A	489	LEU	0	-0.002	0.004	53.767	0.201	0.201	0.000	0.000	0.000	0.000
488	A	490	THR	0	-0.039	-0.049	56.546	0.090	0.090	0.000	0.000	0.000	0.000
489	A	491	VAL	0	0.022	-0.003	59.309	-0.133	-0.133	0.000	0.000	0.000	0.000
490	A	492	ASP	-1	-0.793	-0.869	61.334	-9.940	-9.940	0.000	0.000	0.000	0.000
491	A	493	GLU	-1	-0.766	-0.860	58.233	-11.064	-11.064	0.000	0.000	0.000	0.000
492	A	494	LEU	0	-0.055	-0.029	55.013	-0.167	-0.167	0.000	0.000	0.000	0.000
493	A	495	GLY	0	0.013	-0.004	58.007	-0.086	-0.086	0.000	0.000	0.000	0.000
494	A	496	ASP	-1	-0.949	-0.968	60.429	-10.246	-10.246	0.000	0.000	0.000	0.000
495	A	497	MET	0	-0.097	-0.030	54.341	-0.179	-0.179	0.000	0.000	0.000	0.000
496	A	498	ASP	-1	-0.879	-0.939	54.944	-11.121	-11.121	0.000	0.000	0.000	0.000
497	A	499	GLU	-1	-0.856	-0.898	54.415	-11.121	-11.121	0.000	0.000	0.000	0.000
498	A	500	LEU	0	-0.023	-0.015	49.233	0.051	0.051	0.000	0.000	0.000	0.000
499	A	501	PHE	0	-0.032	-0.015	52.525	-0.158	-0.158	0.000	0.000	0.000	0.000
500	A	502	LEU	0	-0.026	-0.005	53.662	0.037	0.037	0.000	0.000	0.000	0.000
501	A	503	ASN	0	0.095	0.038	51.377	-0.115	-0.115	0.000	0.000	0.000	0.000
502	A	504	PRO	0	0.047	0.015	47.337	0.176	0.176	0.000	0.000	0.000	0.000
503	A	505	THR	0	-0.035	-0.003	49.547	-0.023	-0.023	0.000	0.000	0.000	0.000
504	A	506	HIS	0	-0.030	-0.020	52.150	0.128	0.128	0.000	0.000	0.000	0.000
505	A	507	PHE	0	0.025	-0.007	51.630	0.165	0.165	0.000	0.000	0.000	0.000
506	A	508	ILE	0	0.027	0.056	53.355	0.159	0.159	0.000	0.000	0.000	0.000
507	A	509	GLN	0	0.076	0.036	56.706	0.114	0.114	0.000	0.000	0.000	0.000
508	A	510	LEU	0	-0.032	-0.024	58.783	0.225	0.225	0.000	0.000	0.000	0.000
509	A	511	SER	0	0.004	-0.011	59.043	0.170	0.170	0.000	0.000	0.000	0.000
510	A	512	ARG	1	0.803	0.857	59.569	10.799	10.799	0.000	0.000	0.000	0.000
511	A	513	LEU	0	-0.071	-0.021	63.672	0.198	0.198	0.000	0.000	0.000	0.000
512	A	514	ARG	1	0.820	0.899	65.187	9.692	9.692	0.000	0.000	0.000	0.000
513	A	515	ALA	0	0.021	0.025	64.470	0.141	0.141	0.000	0.000	0.000	0.000
514	A	516	GLY	0	0.018	0.011	66.499	0.100	0.100	0.000	0.000	0.000	0.000
515	A	517	SER	0	-0.053	-0.011	69.780	0.225	0.225	0.000	0.000	0.000	0.000
516	A	518	LYS	1	0.962	0.973	70.277	8.461	8.461	0.000	0.000	0.000	0.000
517	A	519	ASN	0	-0.019	-0.008	71.142	-0.120	-0.120	0.000	0.000	0.000	0.000
518	A	520	LEU	0	0.038	0.023	65.275	0.024	0.024	0.000	0.000	0.000	0.000
519	A	521	VAL	0	-0.002	-0.013	68.637	0.088	0.088	0.000	0.000	0.000	0.000
520	A	522	SER	0	0.057	0.025	65.593	-0.074	-0.074	0.000	0.000	0.000	0.000
521	A	523	LEU	-1	-0.853	-0.898	63.319	-10.023	-10.023	0.000	0.000	0.000	0.000

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