FMO DATABASE

FMODB ID: RQ758

Calculation Name: 1W4X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | sulfate ion

Ligand 3-letter code: FAD | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q47PU3

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	533
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11350057.181343
FMO2-HF: Nuclear repulsion	11141088.387436
FMO2-HF: Total energy	-208968.793907
FMO2-MP2: Total energy	-209588.366543

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-372.901	-369.778	0.04	-1.175	-1.988	-0.005

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.855 / q_NPA : 1.914

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	12	GLN	0	0.012	0.009	3.484	-4.279	-2.067	0.026	-0.948	-1.290	-0.003
105	A	114	THR	0	-0.072	-0.030	3.227	-5.888	-5.596	0.016	-0.094	-0.214	-0.001
106	A	115	PHE	0	0.030	0.022	4.461	4.656	4.825	-0.001	-0.018	-0.150	0.000
107	A	116	HIS	0	-0.047	-0.003	3.890	-14.207	-13.836	0.000	-0.114	-0.257	-0.001
108	A	117	THR	0	-0.065	-0.035	4.533	-2.364	-2.285	-0.001	-0.001	-0.077	0.000
4	A	13	PRO	0	0.035	0.031	5.177	2.577	2.577	0.000	0.000	0.000	0.000
5	A	14	PRO	0	-0.012	0.002	7.843	0.710	0.710	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.910	-0.965	11.419	-37.468	-37.468	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.960	-0.984	13.522	-26.770	-26.770	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.056	-0.013	14.841	-1.226	-1.226	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.773	-0.857	17.128	-25.933	-25.933	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.020	-0.021	18.184	1.161	1.161	0.000	0.000	0.000	0.000
11	A	20	LEU	0	0.007	0.014	11.628	-2.150	-2.150	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.006	0.004	13.998	2.214	2.214	0.000	0.000	0.000	0.000
13	A	22	VAL	0	-0.002	-0.003	12.995	-3.161	-3.161	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.014	0.008	12.689	2.427	2.427	0.000	0.000	0.000	0.000
15	A	24	ALA	0	-0.001	-0.022	11.523	0.791	0.791	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.044	0.012	13.548	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	26	PHE	0	0.014	-0.004	17.021	-0.601	-0.601	0.000	0.000	0.000	0.000
18	A	27	SER	0	0.024	0.017	19.380	0.451	0.451	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.057	0.022	15.937	0.481	0.481	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.039	-0.012	13.672	-0.959	-0.959	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.016	-0.036	16.794	-0.254	-0.254	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.029	0.014	18.224	0.621	0.621	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.028	-0.019	12.839	0.246	0.246	0.000	0.000	0.000	0.000
24	A	33	TYR	0	-0.075	-0.050	16.906	-0.429	-0.429	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.879	0.907	19.454	22.614	22.614	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.020	-0.017	19.123	0.968	0.968	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.851	0.918	13.248	39.654	39.654	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.867	-0.916	20.511	-23.646	-23.646	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.061	-0.029	23.945	0.902	0.902	0.000	0.000	0.000	0.000
30	A	39	GLY	0	-0.025	-0.004	23.487	0.601	0.601	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.782	0.887	21.461	25.418	25.418	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.010	-0.012	17.724	-1.780	-1.780	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.006	-0.015	15.532	0.333	0.333	0.000	0.000	0.000	0.000
34	A	43	HIS	0	0.000	-0.012	7.093	1.590	1.590	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.019	0.009	10.572	2.609	2.609	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.011	-0.001	8.121	-6.497	-6.497	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.807	-0.886	7.867	-37.875	-37.875	0.000	0.000	0.000	0.000
38	A	47	THR	0	0.006	0.016	7.696	-5.018	-5.018	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.010	-0.009	9.536	-1.714	-1.714	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.022	-0.014	7.799	-5.247	-5.247	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.858	-0.908	7.792	-60.439	-60.439	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.025	-0.021	10.075	2.444	2.444	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.039	0.008	13.026	1.013	1.013	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.008	0.007	15.035	2.288	2.288	0.000	0.000	0.000	0.000
45	A	54	VAL	0	0.000	-0.011	16.628	-0.575	-0.575	0.000	0.000	0.000	0.000
46	A	55	TRP	0	0.073	0.026	19.599	0.314	0.314	0.000	0.000	0.000	0.000
47	A	56	TYR	0	0.023	0.029	11.353	-0.191	-0.191	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.067	-0.029	16.472	0.184	0.184	0.000	0.000	0.000	0.000
49	A	58	ASN	0	-0.052	-0.025	18.085	1.554	1.554	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.837	0.906	16.612	33.611	33.611	0.000	0.000	0.000	0.000
51	A	60	TYR	0	-0.006	-0.004	22.351	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.000	0.003	25.854	0.100	0.100	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.051	0.001	28.039	0.617	0.617	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.035	0.003	25.822	0.382	0.382	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.778	0.862	27.521	19.302	19.302	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.066	-0.005	28.246	0.053	0.053	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.838	-0.922	29.767	-18.790	-18.790	0.000	0.000	0.000	0.000
58	A	67	ILE	0	-0.022	-0.032	30.631	0.653	0.653	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.793	-0.893	32.340	-17.017	-17.017	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.029	-0.047	30.285	-0.415	-0.415	0.000	0.000	0.000	0.000
61	A	70	ILE	0	0.003	0.015	30.899	-0.498	-0.498	0.000	0.000	0.000	0.000
62	A	71	GLU	-1	-0.721	-0.812	33.128	-17.100	-17.100	0.000	0.000	0.000	0.000
63	A	72	TYR	0	-0.036	-0.010	24.959	-0.757	-0.757	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.007	0.001	27.209	-0.701	-0.701	0.000	0.000	0.000	0.000
65	A	74	TYR	0	-0.039	-0.038	20.468	-0.366	-0.366	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.057	-0.074	26.755	0.698	0.698	0.000	0.000	0.000	0.000
67	A	76	PHE	0	-0.006	0.008	21.937	0.356	0.356	0.000	0.000	0.000	0.000
68	A	77	SER	0	0.030	0.019	25.711	0.032	0.032	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.821	-0.909	27.753	-18.797	-18.797	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.857	-0.920	26.098	-23.003	-23.003	0.000	0.000	0.000	0.000
71	A	80	VAL	0	-0.028	-0.017	23.623	-0.195	-0.195	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.038	-0.008	26.334	0.040	0.040	0.000	0.000	0.000	0.000
73	A	82	GLN	0	-0.037	-0.050	29.878	0.585	0.585	0.000	0.000	0.000	0.000
74	A	83	GLU	-1	-0.857	-0.910	24.702	-23.908	-23.908	0.000	0.000	0.000	0.000
75	A	84	TRP	0	-0.038	-0.012	22.037	-0.629	-0.629	0.000	0.000	0.000	0.000
76	A	85	ASN	0	-0.007	-0.005	26.850	1.113	1.113	0.000	0.000	0.000	0.000
77	A	86	TRP	0	-0.012	0.009	25.520	-0.840	-0.840	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.020	-0.050	28.757	0.700	0.700	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.805	-0.875	30.394	-19.188	-19.188	0.000	0.000	0.000	0.000
80	A	89	ARG	1	0.791	0.907	32.710	15.437	15.437	0.000	0.000	0.000	0.000
81	A	90	TYR	0	0.036	0.017	32.888	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	91	ALA	0	0.045	0.042	27.433	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	92	SER	0	0.010	0.005	27.130	-0.428	-0.428	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.010	-0.011	20.220	0.237	0.237	0.000	0.000	0.000	0.000
85	A	94	PRO	0	-0.002	-0.014	21.367	-1.107	-1.107	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.843	-0.897	21.478	-22.746	-22.746	0.000	0.000	0.000	0.000
87	A	96	ILE	0	0.027	0.010	22.365	-0.694	-0.694	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.018	-0.005	16.020	-0.968	-0.968	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.951	0.985	17.883	24.261	24.261	0.000	0.000	0.000	0.000
90	A	99	TYR	0	0.039	0.042	19.040	-0.878	-0.878	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.010	-0.008	16.603	-0.510	-0.510	0.000	0.000	0.000	0.000
92	A	101	ASN	0	-0.049	-0.031	13.295	-3.905	-3.905	0.000	0.000	0.000	0.000
93	A	102	PHE	0	0.040	0.031	15.803	-1.149	-1.149	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.019	0.008	18.378	0.022	0.022	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.037	-0.027	13.578	-0.438	-0.438	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.871	-0.920	13.511	-41.910	-41.910	0.000	0.000	0.000	0.000
97	A	106	LYS	1	0.744	0.859	15.167	25.022	25.022	0.000	0.000	0.000	0.000
98	A	107	PHE	0	0.013	-0.002	17.568	1.077	1.077	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.828	-0.884	11.977	-46.346	-46.346	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.006	0.025	13.314	-1.679	-1.679	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.792	0.843	8.203	46.483	46.483	0.000	0.000	0.000	0.000
102	A	111	SER	0	-0.101	-0.063	8.123	-7.277	-7.277	0.000	0.000	0.000	0.000
103	A	112	GLY	0	-0.005	-0.006	9.744	-1.284	-1.284	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.008	0.005	7.394	2.716	2.716	0.000	0.000	0.000	0.000
109	A	118	THR	0	-0.021	-0.033	7.193	2.892	2.892	0.000	0.000	0.000	0.000
110	A	119	VAL	0	0.028	0.017	10.939	-0.414	-0.414	0.000	0.000	0.000	0.000
111	A	120	THR	0	-0.030	-0.024	12.983	1.215	1.215	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.008	0.001	15.525	2.133	2.133	0.000	0.000	0.000	0.000
113	A	122	ALA	0	0.002	0.005	16.489	-1.841	-1.841	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.002	0.004	18.926	1.273	1.273	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.011	0.014	21.679	-0.704	-0.704	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.836	-0.894	24.120	-21.298	-21.298	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.779	-0.882	25.614	-18.818	-18.818	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.053	-0.009	28.446	0.482	0.482	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.053	-0.049	24.858	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	129	ASN	0	0.007	0.015	26.704	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	130	THR	0	-0.041	-0.025	21.414	-0.794	-0.794	0.000	0.000	0.000	0.000
122	A	131	TRP	0	-0.012	-0.013	19.526	0.333	0.333	0.000	0.000	0.000	0.000
123	A	132	THR	0	-0.030	-0.006	17.889	-0.986	-0.986	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.018	-0.022	13.780	0.919	0.919	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.774	-0.831	13.276	-34.659	-34.659	0.000	0.000	0.000	0.000
126	A	135	THR	0	0.019	-0.036	8.142	1.320	1.320	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.004	0.001	9.190	-1.842	-1.842	0.000	0.000	0.000	0.000
128	A	137	HIS	1	0.737	0.842	4.930	65.703	65.703	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.028	0.033	8.593	-0.604	-0.604	0.000	0.000	0.000	0.000
130	A	139	ASP	-1	-0.845	-0.884	6.280	-67.216	-67.216	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.812	0.856	9.477	33.544	33.544	0.000	0.000	0.000	0.000
132	A	141	ILE	0	-0.025	-0.002	9.681	-0.302	-0.302	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.943	0.972	13.563	31.609	31.609	0.000	0.000	0.000	0.000
134	A	143	ALA	0	0.016	0.005	16.711	-0.959	-0.959	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.838	0.923	18.409	24.275	24.275	0.000	0.000	0.000	0.000
136	A	145	TYR	0	-0.014	-0.011	20.976	1.251	1.251	0.000	0.000	0.000	0.000
137	A	146	LEU	0	0.003	0.006	17.035	-1.764	-1.764	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.011	0.005	18.406	1.328	1.328	0.000	0.000	0.000	0.000
139	A	148	MET	0	0.002	-0.006	17.483	-2.193	-2.193	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.012	0.001	16.814	1.504	1.504	0.000	0.000	0.000	0.000
141	A	150	SER	0	-0.026	-0.014	16.946	-0.399	-0.399	0.000	0.000	0.000	0.000
142	A	151	GLY	0	-0.020	-0.003	17.945	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	152	GLN	0	0.010	-0.001	20.810	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	153	LEU	0	-0.009	0.000	22.818	0.942	0.942	0.000	0.000	0.000	0.000
145	A	154	SER	0	-0.009	-0.002	20.447	-1.500	-1.500	0.000	0.000	0.000	0.000
146	A	155	VAL	0	0.067	0.025	20.134	1.133	1.133	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.012	0.009	22.912	-0.366	-0.366	0.000	0.000	0.000	0.000
148	A	157	GLN	0	-0.037	-0.016	21.886	-0.903	-0.903	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.016	-0.006	25.738	0.828	0.828	0.000	0.000	0.000	0.000
150	A	159	PRO	0	-0.019	0.000	27.684	-0.622	-0.622	0.000	0.000	0.000	0.000
151	A	160	ASN	0	0.018	-0.006	26.383	0.484	0.484	0.000	0.000	0.000	0.000
152	A	161	PHE	0	0.023	0.011	30.260	0.444	0.444	0.000	0.000	0.000	0.000
153	A	162	PRO	0	0.021	0.008	33.206	-0.432	-0.432	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.085	0.040	35.263	0.119	0.119	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.044	-0.012	28.677	-0.141	-0.141	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.809	0.888	29.641	18.023	18.023	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.828	-0.911	30.775	-17.919	-17.919	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.075	-0.011	32.274	0.442	0.442	0.000	0.000	0.000	0.000
159	A	168	ALA	0	-0.002	-0.006	32.907	-0.476	-0.476	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.028	0.029	34.184	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	170	ASN	0	-0.051	-0.032	29.659	-0.965	-0.965	0.000	0.000	0.000	0.000
162	A	171	LEU	0	0.000	0.001	27.501	0.392	0.392	0.000	0.000	0.000	0.000
163	A	172	TYR	0	0.014	0.000	25.711	-0.841	-0.841	0.000	0.000	0.000	0.000
164	A	173	HIS	0	0.051	0.013	23.727	0.809	0.809	0.000	0.000	0.000	0.000
165	A	174	THR	0	0.023	0.007	24.394	-0.788	-0.788	0.000	0.000	0.000	0.000
166	A	175	GLY	0	-0.004	-0.004	22.674	-0.665	-0.665	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.039	-0.028	17.843	-2.474	-2.474	0.000	0.000	0.000	0.000
168	A	177	TRP	0	0.051	0.052	20.601	0.451	0.451	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.009	0.006	20.582	-1.695	-1.695	0.000	0.000	0.000	0.000
170	A	179	HIS	0	0.011	-0.006	15.131	0.633	0.633	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.962	-0.958	18.804	-27.917	-27.917	0.000	0.000	0.000	0.000
172	A	181	PRO	0	-0.036	-0.040	21.015	0.471	0.471	0.000	0.000	0.000	0.000
173	A	182	VAL	0	-0.008	0.009	24.705	0.192	0.192	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.832	-0.885	27.105	-18.389	-18.389	0.000	0.000	0.000	0.000
175	A	184	PHE	0	-0.009	-0.026	30.233	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	185	SER	0	-0.032	-0.052	33.635	0.769	0.769	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.048	-0.021	35.999	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	187	GLN	0	0.005	0.032	32.531	0.159	0.159	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.842	0.917	38.182	14.912	14.912	0.000	0.000	0.000	0.000
180	A	189	VAL	0	0.024	0.001	34.637	-0.389	-0.389	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.009	0.008	36.235	0.524	0.524	0.000	0.000	0.000	0.000
182	A	191	VAL	0	0.001	-0.009	33.497	-0.703	-0.703	0.000	0.000	0.000	0.000
183	A	192	ILE	0	-0.007	0.006	33.809	0.553	0.553	0.000	0.000	0.000	0.000
184	A	193	GLY	0	-0.004	0.009	33.229	-0.672	-0.672	0.000	0.000	0.000	0.000
185	A	194	THR	0	0.027	-0.001	34.887	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.049	0.035	33.703	0.324	0.324	0.000	0.000	0.000	0.000
187	A	196	SER	0	-0.004	-0.011	30.763	-0.195	-0.195	0.000	0.000	0.000	0.000
188	A	197	SER	0	0.003	-0.010	28.538	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	198	GLY	0	0.066	0.026	30.361	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	199	ILE	0	-0.031	-0.003	33.647	0.239	0.239	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.045	0.026	30.026	-0.441	-0.441	0.000	0.000	0.000	0.000
192	A	201	VAL	0	-0.024	-0.003	30.004	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.017	-0.025	32.450	0.166	0.166	0.000	0.000	0.000	0.000
194	A	203	PRO	0	0.058	0.023	35.585	0.186	0.186	0.000	0.000	0.000	0.000
195	A	204	GLN	0	-0.041	-0.011	30.964	0.703	0.703	0.000	0.000	0.000	0.000
196	A	205	ILE	0	0.031	0.019	31.927	0.159	0.159	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.024	0.010	34.857	0.269	0.269	0.000	0.000	0.000	0.000
198	A	207	LYS	1	0.822	0.908	35.382	17.760	17.760	0.000	0.000	0.000	0.000
199	A	208	GLN	0	0.014	0.019	31.130	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.001	0.008	36.727	0.187	0.187	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.010	0.004	38.270	0.367	0.367	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.898	-0.940	40.932	-13.553	-13.553	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.018	0.002	37.501	-0.501	-0.501	0.000	0.000	0.000	0.000
204	A	213	PHE	0	-0.025	-0.019	39.927	0.540	0.540	0.000	0.000	0.000	0.000
205	A	214	VAL	0	0.040	0.021	38.338	-0.508	-0.508	0.000	0.000	0.000	0.000
206	A	215	PHE	0	0.017	-0.009	38.081	0.436	0.436	0.000	0.000	0.000	0.000
207	A	216	GLN	0	0.046	0.008	38.402	-0.589	-0.589	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.957	1.004	36.071	16.532	16.532	0.000	0.000	0.000	0.000
209	A	218	THR	0	0.018	0.000	39.679	0.319	0.319	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.047	0.052	40.334	-0.501	-0.501	0.000	0.000	0.000	0.000
211	A	220	HIS	0	-0.061	-0.033	36.646	-0.337	-0.337	0.000	0.000	0.000	0.000
212	A	221	PHE	0	0.034	0.014	40.414	0.145	0.145	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.019	-0.005	38.773	-0.488	-0.488	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.003	0.000	39.906	0.476	0.476	0.000	0.000	0.000	0.000
215	A	224	PRO	0	0.058	0.042	40.200	-0.481	-0.481	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.017	-0.025	37.065	0.049	0.049	0.000	0.000	0.000	0.000
217	A	226	ARG	1	0.852	0.942	39.144	14.068	14.068	0.000	0.000	0.000	0.000
218	A	227	ASN	0	0.007	-0.004	33.678	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.013	0.008	36.948	0.334	0.334	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.003	-0.011	35.110	-0.446	-0.446	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.044	-0.011	33.340	0.434	0.434	0.000	0.000	0.000	0.000
222	A	231	ASP	-1	-0.800	-0.904	35.950	-15.450	-15.450	0.000	0.000	0.000	0.000
223	A	232	PRO	0	-0.021	-0.026	35.530	-0.168	-0.168	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.958	-0.958	37.074	-14.200	-14.200	0.000	0.000	0.000	0.000
225	A	234	PHE	0	0.014	-0.004	37.962	-0.110	-0.110	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.021	-0.008	32.090	-0.202	-0.202	0.000	0.000	0.000	0.000
227	A	236	ALA	0	0.011	0.004	36.266	-0.322	-0.322	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.850	-0.919	37.666	-14.632	-14.632	0.000	0.000	0.000	0.000
229	A	238	LEU	0	-0.046	-0.017	35.573	0.115	0.115	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.796	0.882	30.309	19.706	19.706	0.000	0.000	0.000	0.000
231	A	240	LYS	1	0.822	0.905	36.110	14.637	14.637	0.000	0.000	0.000	0.000
232	A	241	ARG	1	0.761	0.856	38.951	15.126	15.126	0.000	0.000	0.000	0.000
233	A	242	TYR	0	-0.013	-0.004	31.990	-0.111	-0.111	0.000	0.000	0.000	0.000
234	A	243	ALA	0	0.043	0.010	35.499	-0.085	-0.085	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.857	-0.898	36.424	-14.534	-14.534	0.000	0.000	0.000	0.000
236	A	245	PHE	0	0.021	0.007	36.015	0.088	0.088	0.000	0.000	0.000	0.000
237	A	246	ARG	1	0.865	0.904	29.255	20.257	20.257	0.000	0.000	0.000	0.000
238	A	247	GLU	-1	-0.765	-0.860	35.785	-16.894	-16.894	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.801	-0.868	37.893	-14.708	-14.708	0.000	0.000	0.000	0.000
240	A	249	SER	0	-0.043	-0.051	35.748	0.282	0.282	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.846	0.920	31.920	18.449	18.449	0.000	0.000	0.000	0.000
242	A	251	ASN	0	-0.064	-0.043	36.768	0.257	0.257	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.016	-0.003	38.450	0.370	0.370	0.000	0.000	0.000	0.000
244	A	253	PRO	0	-0.001	-0.017	39.220	-0.316	-0.316	0.000	0.000	0.000	0.000
245	A	254	GLY	0	0.049	0.027	37.434	-0.241	-0.241	0.000	0.000	0.000	0.000
246	A	255	GLY	0	0.030	0.018	34.689	-0.577	-0.577	0.000	0.000	0.000	0.000
247	A	256	THR	0	-0.016	-0.021	34.950	-0.451	-0.451	0.000	0.000	0.000	0.000
248	A	257	HIS	1	0.785	0.853	37.431	16.382	16.382	0.000	0.000	0.000	0.000
249	A	258	ARG	1	0.843	0.948	37.725	16.175	16.175	0.000	0.000	0.000	0.000
250	A	259	TYR	0	0.032	0.016	42.236	0.208	0.208	0.000	0.000	0.000	0.000
251	A	260	GLN	0	-0.047	-0.040	42.837	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	261	GLY	0	0.042	0.027	47.234	0.265	0.265	0.000	0.000	0.000	0.000
253	A	262	PRO	0	-0.034	-0.021	50.267	0.056	0.056	0.000	0.000	0.000	0.000
254	A	263	LYS	1	0.841	0.912	53.016	10.909	10.909	0.000	0.000	0.000	0.000
255	A	264	SER	0	-0.055	-0.053	53.173	-0.204	-0.204	0.000	0.000	0.000	0.000
256	A	265	ALA	0	0.031	0.001	52.095	0.132	0.132	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.023	-0.008	54.234	0.129	0.129	0.000	0.000	0.000	0.000
258	A	267	GLU	-1	-0.865	-0.931	57.525	-10.771	-10.771	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.011	0.016	56.529	0.178	0.178	0.000	0.000	0.000	0.000
260	A	269	SER	0	0.038	0.018	59.686	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	270	ASP	-1	-0.809	-0.905	59.296	-10.663	-10.663	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.943	-0.966	58.977	-10.429	-10.429	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.802	-0.884	57.850	-10.970	-10.970	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.013	0.010	53.650	-0.237	-0.237	0.000	0.000	0.000	0.000
265	A	274	VAL	0	0.010	-0.001	54.487	-0.291	-0.291	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.861	-0.918	54.825	-11.189	-11.189	0.000	0.000	0.000	0.000
267	A	276	THR	0	-0.051	-0.034	51.630	-0.213	-0.213	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.016	-0.019	49.230	-0.328	-0.328	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.783	-0.856	49.894	-12.601	-12.601	0.000	0.000	0.000	0.000
270	A	279	ARG	1	0.824	0.908	50.657	11.548	11.548	0.000	0.000	0.000	0.000
271	A	280	TYR	0	0.073	0.023	45.639	-0.127	-0.127	0.000	0.000	0.000	0.000
272	A	281	TRP	0	0.017	0.013	45.675	-0.395	-0.395	0.000	0.000	0.000	0.000
273	A	282	GLN	0	-0.077	-0.053	46.721	-0.430	-0.430	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.909	-0.953	45.607	-13.341	-13.341	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.008	0.002	42.986	-0.361	-0.361	0.000	0.000	0.000	0.000
276	A	285	GLY	0	0.025	0.017	39.228	-0.143	-0.143	0.000	0.000	0.000	0.000
277	A	286	PRO	0	-0.058	-0.038	36.730	0.333	0.333	0.000	0.000	0.000	0.000
278	A	287	ASP	-1	-0.789	-0.910	39.517	-15.385	-15.385	0.000	0.000	0.000	0.000
279	A	288	ILE	0	0.031	0.022	42.261	0.268	0.268	0.000	0.000	0.000	0.000
280	A	289	LEU	0	-0.070	-0.028	38.965	0.245	0.245	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.041	-0.013	43.375	0.062	0.062	0.000	0.000	0.000	0.000
282	A	291	ALA	0	0.031	0.020	45.421	0.209	0.209	0.000	0.000	0.000	0.000
283	A	292	TYR	0	-0.004	-0.008	48.582	0.269	0.269	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.855	0.933	48.620	11.195	11.195	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.775	-0.868	49.121	-12.063	-12.063	0.000	0.000	0.000	0.000
286	A	295	ILE	0	0.050	0.048	45.954	0.016	0.016	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.007	0.003	41.759	-0.078	-0.078	0.000	0.000	0.000	0.000
288	A	297	ARG	1	0.882	0.929	45.591	12.406	12.406	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.804	-0.897	48.329	-11.480	-11.480	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.979	0.975	50.326	11.618	11.618	0.000	0.000	0.000	0.000
291	A	300	ASP	-1	-0.887	-0.942	51.379	-11.349	-11.349	0.000	0.000	0.000	0.000
292	A	301	ALA	0	-0.042	-0.023	51.716	0.015	0.015	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.080	-0.050	45.482	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.775	-0.858	49.578	-12.450	-12.450	0.000	0.000	0.000	0.000
295	A	304	ARG	1	0.760	0.851	51.516	10.931	10.931	0.000	0.000	0.000	0.000
296	A	305	VAL	0	0.007	0.000	47.919	0.035	0.035	0.000	0.000	0.000	0.000
297	A	306	ALA	0	-0.016	-0.008	48.136	-0.151	-0.151	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.809	-0.894	49.088	-11.933	-11.933	0.000	0.000	0.000	0.000
299	A	308	PHE	0	0.002	0.010	49.983	0.067	0.067	0.000	0.000	0.000	0.000
300	A	309	ILE	0	0.017	0.006	45.228	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	310	ARG	1	0.722	0.813	48.655	12.410	12.410	0.000	0.000	0.000	0.000
302	A	311	ASN	0	0.037	0.018	50.043	0.063	0.063	0.000	0.000	0.000	0.000
303	A	312	LYS	1	0.811	0.902	48.980	12.503	12.503	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.016	0.012	45.403	-0.027	-0.027	0.000	0.000	0.000	0.000
305	A	314	ARG	1	0.778	0.833	48.941	11.805	11.805	0.000	0.000	0.000	0.000
306	A	315	ASN	0	-0.062	-0.018	52.519	0.325	0.325	0.000	0.000	0.000	0.000
307	A	316	THR	0	-0.061	-0.030	47.275	0.050	0.050	0.000	0.000	0.000	0.000
308	A	317	VAL	0	-0.045	-0.007	47.895	-0.107	-0.107	0.000	0.000	0.000	0.000
309	A	318	ARG	1	0.953	0.968	50.629	12.557	12.557	0.000	0.000	0.000	0.000
310	A	319	ASP	-1	-0.845	-0.903	52.293	-11.678	-11.678	0.000	0.000	0.000	0.000
311	A	320	PRO	0	0.043	-0.008	53.025	-0.187	-0.187	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.869	-0.904	52.998	-11.705	-11.705	0.000	0.000	0.000	0.000
313	A	322	VAL	0	-0.031	-0.032	47.964	-0.238	-0.238	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.021	0.011	48.979	-0.277	-0.277	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.774	-0.854	49.708	-12.118	-12.118	0.000	0.000	0.000	0.000
316	A	325	ARG	1	0.783	0.860	47.882	12.351	12.351	0.000	0.000	0.000	0.000
317	A	326	LEU	0	0.000	0.013	43.878	-0.340	-0.340	0.000	0.000	0.000	0.000
318	A	327	VAL	0	-0.035	-0.002	45.655	-0.243	-0.243	0.000	0.000	0.000	0.000
319	A	328	PRO	0	-0.050	-0.011	43.961	0.080	0.080	0.000	0.000	0.000	0.000
320	A	329	LYS	1	0.868	0.914	46.051	12.617	12.617	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.013	-0.008	46.866	-0.218	-0.218	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.091	-0.053	41.379	-0.086	-0.086	0.000	0.000	0.000	0.000
323	A	332	PRO	0	0.037	0.018	43.690	0.061	0.061	0.000	0.000	0.000	0.000
324	A	333	PHE	0	0.043	0.008	42.963	-0.427	-0.427	0.000	0.000	0.000	0.000
325	A	334	GLY	0	0.019	0.004	40.655	0.081	0.081	0.000	0.000	0.000	0.000
326	A	335	THR	0	0.024	0.024	40.021	-0.367	-0.367	0.000	0.000	0.000	0.000
327	A	336	LYS	1	0.892	0.936	33.725	17.211	17.211	0.000	0.000	0.000	0.000
328	A	337	ARG	1	0.927	0.965	28.204	20.489	20.489	0.000	0.000	0.000	0.000
329	A	338	LEU	0	0.001	0.012	34.964	-0.131	-0.131	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.030	-0.009	34.170	-0.377	-0.377	0.000	0.000	0.000	0.000
331	A	340	LEU	0	-0.020	0.005	35.074	0.565	0.565	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.897	-0.962	35.673	-15.882	-15.882	0.000	0.000	0.000	0.000
333	A	342	ILE	0	-0.010	-0.019	35.047	0.088	0.088	0.000	0.000	0.000	0.000
334	A	343	ASP	-1	-0.898	-0.937	38.797	-15.459	-15.459	0.000	0.000	0.000	0.000
335	A	344	TYR	0	0.004	-0.007	38.485	-0.097	-0.097	0.000	0.000	0.000	0.000
336	A	345	TYR	0	0.019	-0.004	41.042	0.084	0.084	0.000	0.000	0.000	0.000
337	A	346	GLU	-1	-0.835	-0.935	44.300	-13.900	-13.900	0.000	0.000	0.000	0.000
338	A	347	MET	0	-0.063	-0.016	39.928	0.018	0.018	0.000	0.000	0.000	0.000
339	A	348	PHE	0	-0.010	-0.027	41.755	0.029	0.029	0.000	0.000	0.000	0.000
340	A	349	ASN	0	-0.074	-0.026	46.123	0.508	0.508	0.000	0.000	0.000	0.000
341	A	350	ARG	1	0.856	0.925	41.621	15.085	15.085	0.000	0.000	0.000	0.000
342	A	351	ASP	-1	-0.868	-0.934	47.010	-12.716	-12.716	0.000	0.000	0.000	0.000
343	A	352	ASN	0	-0.042	-0.012	41.397	0.273	0.273	0.000	0.000	0.000	0.000
344	A	353	VAL	0	-0.021	-0.001	41.941	-0.457	-0.457	0.000	0.000	0.000	0.000
345	A	354	HIS	1	0.808	0.888	43.716	14.234	14.234	0.000	0.000	0.000	0.000
346	A	355	LEU	0	0.025	0.029	43.230	-0.400	-0.400	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.027	-0.011	42.456	0.305	0.305	0.000	0.000	0.000	0.000
348	A	357	ASP	-1	-0.754	-0.860	43.122	-13.686	-13.686	0.000	0.000	0.000	0.000
349	A	358	THR	0	-0.067	-0.072	40.446	0.061	0.061	0.000	0.000	0.000	0.000
350	A	359	LEU	0	-0.055	-0.031	43.380	-0.146	-0.146	0.000	0.000	0.000	0.000
351	A	360	SER	0	-0.023	-0.014	45.675	0.316	0.316	0.000	0.000	0.000	0.000
352	A	361	ALA	0	-0.013	0.001	47.006	0.196	0.196	0.000	0.000	0.000	0.000
353	A	362	PRO	0	-0.029	-0.012	43.417	-0.363	-0.363	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.035	-0.027	38.062	0.116	0.116	0.000	0.000	0.000	0.000
355	A	364	GLU	-1	-0.955	-0.969	41.287	-13.922	-13.922	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.055	-0.062	38.608	-0.311	-0.311	0.000	0.000	0.000	0.000
357	A	366	ILE	0	-0.028	0.004	34.099	0.176	0.176	0.000	0.000	0.000	0.000
358	A	367	THR	0	-0.022	-0.038	37.278	0.097	0.097	0.000	0.000	0.000	0.000
359	A	368	PRO	0	0.028	0.003	37.165	-0.210	-0.210	0.000	0.000	0.000	0.000
360	A	369	ARG	1	0.849	0.905	38.112	14.147	14.147	0.000	0.000	0.000	0.000
361	A	370	GLY	0	0.038	0.025	37.778	0.021	0.021	0.000	0.000	0.000	0.000
362	A	371	VAL	0	-0.016	0.008	37.246	-0.312	-0.312	0.000	0.000	0.000	0.000
363	A	372	ARG	1	0.879	0.955	39.766	14.275	14.275	0.000	0.000	0.000	0.000
364	A	373	THR	0	0.031	0.007	42.342	-0.213	-0.213	0.000	0.000	0.000	0.000
365	A	374	SER	0	0.029	0.006	44.753	0.063	0.063	0.000	0.000	0.000	0.000
366	A	375	GLU	-1	-0.962	-0.966	47.947	-12.460	-12.460	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.874	0.922	47.088	13.528	13.528	0.000	0.000	0.000	0.000
368	A	377	GLU	-1	-0.801	-0.878	43.188	-14.716	-14.716	0.000	0.000	0.000	0.000
369	A	378	TYR	0	-0.016	-0.005	42.155	0.322	0.322	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.818	-0.889	41.483	-14.339	-14.339	0.000	0.000	0.000	0.000
371	A	380	LEU	0	-0.057	-0.025	36.917	0.156	0.156	0.000	0.000	0.000	0.000
372	A	381	ASP	-1	-0.794	-0.880	36.934	-16.219	-16.219	0.000	0.000	0.000	0.000
373	A	382	SER	0	-0.030	-0.035	32.842	-0.783	-0.783	0.000	0.000	0.000	0.000
374	A	383	LEU	0	-0.023	-0.007	32.453	0.569	0.569	0.000	0.000	0.000	0.000
375	A	384	VAL	0	0.013	0.004	29.599	-0.862	-0.862	0.000	0.000	0.000	0.000
376	A	385	LEU	0	-0.011	-0.002	28.273	0.716	0.716	0.000	0.000	0.000	0.000
377	A	386	ALA	0	0.012	0.000	28.495	-0.958	-0.958	0.000	0.000	0.000	0.000
378	A	387	THR	0	-0.034	-0.011	26.534	0.395	0.395	0.000	0.000	0.000	0.000
379	A	388	GLY	0	0.007	0.009	28.699	-0.059	-0.059	0.000	0.000	0.000	0.000
380	A	389	PHE	0	-0.025	-0.029	24.519	-0.688	-0.688	0.000	0.000	0.000	0.000
381	A	390	ASP	-1	-0.842	-0.925	25.041	-21.566	-21.566	0.000	0.000	0.000	0.000
382	A	391	ALA	0	-0.012	-0.004	26.967	0.216	0.216	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.008	0.004	26.378	-0.808	-0.808	0.000	0.000	0.000	0.000
384	A	393	THR	0	0.019	0.010	25.626	-0.568	-0.568	0.000	0.000	0.000	0.000
385	A	394	GLY	0	0.003	0.004	24.535	-0.543	-0.543	0.000	0.000	0.000	0.000
386	A	395	ALA	0	-0.029	-0.023	19.622	-0.766	-0.766	0.000	0.000	0.000	0.000
387	A	396	LEU	0	0.036	0.017	19.899	-1.002	-1.002	0.000	0.000	0.000	0.000
388	A	397	PHE	0	0.017	-0.007	21.999	-0.080	-0.080	0.000	0.000	0.000	0.000
389	A	398	LYS	1	0.859	0.933	19.157	27.984	27.984	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.001	0.026	16.848	-0.956	-0.956	0.000	0.000	0.000	0.000
391	A	400	ASP	-1	-0.906	-0.936	19.660	-22.369	-22.369	0.000	0.000	0.000	0.000
392	A	401	ILE	0	0.019	0.015	20.592	-0.637	-0.637	0.000	0.000	0.000	0.000
393	A	402	ARG	1	0.780	0.861	22.562	23.128	23.128	0.000	0.000	0.000	0.000
394	A	403	GLY	0	0.081	0.041	24.829	-0.591	-0.591	0.000	0.000	0.000	0.000
395	A	404	VAL	0	0.036	-0.001	27.532	0.035	0.035	0.000	0.000	0.000	0.000
396	A	405	GLY	0	-0.017	-0.012	30.525	0.265	0.265	0.000	0.000	0.000	0.000
397	A	406	ASN	0	-0.031	-0.014	26.795	-0.363	-0.363	0.000	0.000	0.000	0.000
398	A	407	VAL	0	0.019	0.020	28.989	-0.134	-0.134	0.000	0.000	0.000	0.000
399	A	408	ALA	0	0.032	0.016	26.829	-0.622	-0.622	0.000	0.000	0.000	0.000
400	A	409	LEU	0	-0.001	-0.007	24.995	0.564	0.564	0.000	0.000	0.000	0.000
401	A	410	LYS	1	0.846	0.920	23.389	24.347	24.347	0.000	0.000	0.000	0.000
402	A	411	GLU	-1	-0.911	-0.953	28.571	-18.062	-18.062	0.000	0.000	0.000	0.000
403	A	412	LYS	1	0.736	0.853	31.231	18.486	18.486	0.000	0.000	0.000	0.000
404	A	413	TRP	0	-0.032	-0.029	26.909	0.067	0.067	0.000	0.000	0.000	0.000
405	A	414	ALA	0	0.020	0.024	32.085	0.038	0.038	0.000	0.000	0.000	0.000
406	A	415	ALA	0	-0.052	-0.021	33.786	0.231	0.231	0.000	0.000	0.000	0.000
407	A	416	GLY	0	0.042	0.017	33.982	0.425	0.425	0.000	0.000	0.000	0.000
408	A	417	PRO	0	-0.049	-0.036	30.561	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	418	ARG	1	0.869	0.926	32.387	15.932	15.932	0.000	0.000	0.000	0.000
410	A	419	THR	0	0.018	0.000	30.223	-0.550	-0.550	0.000	0.000	0.000	0.000
411	A	420	TYR	0	0.000	-0.013	32.784	0.553	0.553	0.000	0.000	0.000	0.000
412	A	421	LEU	0	0.036	0.010	32.548	-0.638	-0.638	0.000	0.000	0.000	0.000
413	A	422	GLY	0	0.045	0.036	31.206	-0.200	-0.200	0.000	0.000	0.000	0.000
414	A	423	LEU	0	-0.071	-0.018	27.742	-0.779	-0.779	0.000	0.000	0.000	0.000
415	A	424	SER	0	0.012	-0.015	27.276	-0.826	-0.826	0.000	0.000	0.000	0.000
416	A	425	THR	0	-0.054	-0.054	28.491	0.543	0.543	0.000	0.000	0.000	0.000
417	A	426	ALA	0	0.026	0.027	30.648	-0.350	-0.350	0.000	0.000	0.000	0.000
418	A	427	GLY	0	0.000	-0.008	32.061	-0.079	-0.079	0.000	0.000	0.000	0.000
419	A	428	PHE	0	-0.067	-0.036	25.913	-0.483	-0.483	0.000	0.000	0.000	0.000
420	A	429	PRO	0	0.022	0.024	27.950	-0.213	-0.213	0.000	0.000	0.000	0.000
421	A	430	ASN	0	-0.037	-0.034	24.353	-0.055	-0.055	0.000	0.000	0.000	0.000
422	A	431	LEU	0	-0.005	0.022	21.943	-1.190	-1.190	0.000	0.000	0.000	0.000
423	A	432	PHE	0	0.026	0.008	22.957	1.023	1.023	0.000	0.000	0.000	0.000
424	A	433	PHE	0	-0.029	-0.014	22.497	-1.384	-1.384	0.000	0.000	0.000	0.000
425	A	434	ILE	0	0.002	0.008	21.253	0.554	0.554	0.000	0.000	0.000	0.000
426	A	435	ALA	0	0.003	-0.007	23.704	-0.403	-0.403	0.000	0.000	0.000	0.000
427	A	436	GLY	0	0.020	0.038	26.268	-0.254	-0.254	0.000	0.000	0.000	0.000
428	A	437	PRO	0	0.029	0.008	26.854	0.532	0.532	0.000	0.000	0.000	0.000
429	A	438	GLY	0	0.031	0.023	30.037	-0.150	-0.150	0.000	0.000	0.000	0.000
430	A	439	SER	0	-0.018	-0.008	29.765	0.256	0.256	0.000	0.000	0.000	0.000
431	A	440	PRO	0	0.036	0.016	32.254	0.075	0.075	0.000	0.000	0.000	0.000
432	A	441	SER	0	-0.028	-0.027	27.591	0.024	0.024	0.000	0.000	0.000	0.000
433	A	442	ALA	0	0.009	-0.007	29.242	0.178	0.178	0.000	0.000	0.000	0.000
434	A	443	LEU	0	-0.012	0.005	30.458	0.002	0.002	0.000	0.000	0.000	0.000
435	A	444	SER	0	-0.025	0.001	31.601	0.417	0.417	0.000	0.000	0.000	0.000
436	A	445	ASN	0	0.001	-0.013	30.483	-1.106	-1.106	0.000	0.000	0.000	0.000
437	A	446	MET	0	-0.017	-0.002	25.512	0.081	0.081	0.000	0.000	0.000	0.000
438	A	447	LEU	0	-0.005	0.002	24.142	-0.573	-0.573	0.000	0.000	0.000	0.000
439	A	448	VAL	0	-0.013	0.010	27.579	-0.063	-0.063	0.000	0.000	0.000	0.000
440	A	449	SER	0	-0.014	-0.034	29.364	0.196	0.196	0.000	0.000	0.000	0.000
441	A	450	ILE	0	-0.052	-0.023	22.869	-0.196	-0.196	0.000	0.000	0.000	0.000
442	A	451	GLU	-1	-0.739	-0.826	25.598	-22.430	-22.430	0.000	0.000	0.000	0.000
443	A	452	GLN	0	0.094	0.040	27.087	-0.326	-0.326	0.000	0.000	0.000	0.000
444	A	453	HIS	0	0.027	0.009	25.959	-0.608	-0.608	0.000	0.000	0.000	0.000
445	A	454	VAL	0	-0.012	0.000	22.212	-0.190	-0.190	0.000	0.000	0.000	0.000
446	A	455	GLU	-1	-0.845	-0.881	24.819	-21.205	-21.205	0.000	0.000	0.000	0.000
447	A	456	TRP	0	0.013	0.008	27.774	-0.296	-0.296	0.000	0.000	0.000	0.000
448	A	457	VAL	0	0.001	-0.008	23.758	0.183	0.183	0.000	0.000	0.000	0.000
449	A	458	THR	0	-0.054	-0.042	22.501	-0.055	-0.055	0.000	0.000	0.000	0.000
450	A	459	ASP	-1	-0.771	-0.861	25.277	-20.467	-20.467	0.000	0.000	0.000	0.000
451	A	460	HIS	1	0.790	0.913	28.403	19.984	19.984	0.000	0.000	0.000	0.000
452	A	461	ILE	0	-0.017	-0.011	22.627	0.211	0.211	0.000	0.000	0.000	0.000
453	A	462	ALA	0	0.006	-0.001	26.692	0.104	0.104	0.000	0.000	0.000	0.000
454	A	463	TYR	0	-0.004	-0.007	28.216	0.537	0.537	0.000	0.000	0.000	0.000
455	A	464	MET	0	-0.023	0.007	28.469	0.756	0.756	0.000	0.000	0.000	0.000
456	A	465	PHE	0	0.017	0.001	23.698	0.247	0.247	0.000	0.000	0.000	0.000
457	A	466	LYS	1	0.904	0.960	29.243	17.622	17.622	0.000	0.000	0.000	0.000
458	A	467	ASN	0	-0.090	-0.049	32.388	0.890	0.890	0.000	0.000	0.000	0.000
459	A	468	GLY	0	-0.014	0.002	32.052	0.396	0.396	0.000	0.000	0.000	0.000
460	A	469	LEU	0	-0.028	0.002	31.978	0.035	0.035	0.000	0.000	0.000	0.000
461	A	470	THR	0	-0.067	-0.051	28.331	-0.791	-0.791	0.000	0.000	0.000	0.000
462	A	471	ARG	1	0.777	0.850	27.817	17.528	17.528	0.000	0.000	0.000	0.000
463	A	472	SER	0	0.043	0.021	28.707	0.708	0.708	0.000	0.000	0.000	0.000
464	A	473	GLU	-1	-0.801	-0.880	29.526	-18.525	-18.525	0.000	0.000	0.000	0.000
465	A	474	ALA	0	0.010	0.019	31.991	0.410	0.410	0.000	0.000	0.000	0.000
466	A	475	VAL	0	0.005	-0.006	34.020	0.082	0.082	0.000	0.000	0.000	0.000
467	A	476	LEU	0	0.007	-0.009	37.099	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	477	GLU	-1	-0.913	-0.956	38.452	-13.947	-13.947	0.000	0.000	0.000	0.000
469	A	478	LYS	1	0.938	0.956	38.831	14.353	14.353	0.000	0.000	0.000	0.000
470	A	479	GLU	-1	-0.757	-0.844	33.807	-17.822	-17.822	0.000	0.000	0.000	0.000
471	A	480	ASP	-1	-0.867	-0.924	37.496	-15.207	-15.207	0.000	0.000	0.000	0.000
472	A	481	GLU	-1	-0.824	-0.883	40.439	-13.911	-13.911	0.000	0.000	0.000	0.000
473	A	482	TRP	0	-0.034	-0.018	35.112	0.152	0.152	0.000	0.000	0.000	0.000
474	A	483	VAL	0	-0.055	-0.040	36.353	-0.115	-0.115	0.000	0.000	0.000	0.000
475	A	484	GLU	-1	-0.992	-0.979	38.878	-13.317	-13.317	0.000	0.000	0.000	0.000
476	A	485	HIS	0	0.108	0.052	40.931	0.189	0.189	0.000	0.000	0.000	0.000
477	A	486	VAL	0	-0.062	-0.043	36.733	-0.019	-0.019	0.000	0.000	0.000	0.000
478	A	487	ASN	0	-0.036	-0.033	40.020	-0.382	-0.382	0.000	0.000	0.000	0.000
479	A	488	GLU	-1	-0.906	-0.935	42.109	-12.706	-12.706	0.000	0.000	0.000	0.000
480	A	489	ILE	0	-0.010	-0.018	40.180	0.048	0.048	0.000	0.000	0.000	0.000
481	A	490	ALA	0	-0.040	-0.015	40.600	-0.064	-0.064	0.000	0.000	0.000	0.000
482	A	491	ASP	-1	-0.918	-0.955	42.638	-13.656	-13.656	0.000	0.000	0.000	0.000
483	A	492	GLU	-1	-0.993	-0.973	45.922	-12.572	-12.572	0.000	0.000	0.000	0.000
484	A	493	THR	0	-0.132	-0.090	43.390	-0.082	-0.082	0.000	0.000	0.000	0.000
485	A	494	LEU	0	-0.008	-0.015	45.065	0.058	0.058	0.000	0.000	0.000	0.000
486	A	495	TYR	0	0.007	-0.002	38.576	-0.284	-0.284	0.000	0.000	0.000	0.000
487	A	496	PRO	0	0.043	0.022	40.682	-0.361	-0.361	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.042	-0.021	42.557	0.101	0.101	0.000	0.000	0.000	0.000
489	A	498	THR	0	-0.069	-0.024	37.291	0.043	0.043	0.000	0.000	0.000	0.000
490	A	499	ALA	0	0.032	0.006	38.618	-0.297	-0.297	0.000	0.000	0.000	0.000
491	A	500	SER	0	-0.020	-0.015	33.442	-0.152	-0.152	0.000	0.000	0.000	0.000
492	A	501	TRP	0	-0.063	-0.027	31.524	-0.949	-0.949	0.000	0.000	0.000	0.000
493	A	502	TYR	0	0.052	0.030	35.622	0.152	0.152	0.000	0.000	0.000	0.000
494	A	503	THR	0	0.003	0.001	31.922	-0.368	-0.368	0.000	0.000	0.000	0.000
495	A	504	GLY	0	0.029	0.026	34.505	0.248	0.248	0.000	0.000	0.000	0.000
496	A	505	ALA	0	0.003	0.001	37.006	0.198	0.198	0.000	0.000	0.000	0.000
497	A	506	ASN	0	0.019	0.001	40.828	-0.233	-0.233	0.000	0.000	0.000	0.000
498	A	507	VAL	0	0.003	0.002	42.396	0.173	0.173	0.000	0.000	0.000	0.000
499	A	508	PRO	0	0.029	0.007	45.033	-0.016	-0.016	0.000	0.000	0.000	0.000
500	A	509	GLY	0	0.013	0.011	47.712	-0.022	-0.022	0.000	0.000	0.000	0.000
501	A	510	LYS	1	0.893	0.950	42.315	13.918	13.918	0.000	0.000	0.000	0.000
502	A	511	PRO	0	0.023	0.022	40.391	0.144	0.144	0.000	0.000	0.000	0.000
503	A	512	ARG	1	0.869	0.931	39.624	14.837	14.837	0.000	0.000	0.000	0.000
504	A	513	VAL	0	-0.008	0.019	36.041	0.264	0.264	0.000	0.000	0.000	0.000
505	A	514	PHE	0	0.021	0.006	36.809	-0.413	-0.413	0.000	0.000	0.000	0.000
506	A	515	MET	0	-0.051	-0.014	31.260	-0.446	-0.446	0.000	0.000	0.000	0.000
507	A	516	LEU	0	-0.048	-0.017	30.886	-0.637	-0.637	0.000	0.000	0.000	0.000
508	A	517	TYR	0	0.056	0.028	34.575	0.542	0.542	0.000	0.000	0.000	0.000
509	A	518	VAL	0	0.042	0.006	36.682	-0.271	-0.271	0.000	0.000	0.000	0.000
510	A	519	GLY	0	0.020	0.029	39.218	0.250	0.250	0.000	0.000	0.000	0.000
511	A	520	GLY	0	-0.020	-0.006	39.467	0.323	0.323	0.000	0.000	0.000	0.000
512	A	521	PHE	0	0.007	-0.015	32.392	-0.024	-0.024	0.000	0.000	0.000	0.000
513	A	522	HIS	0	0.058	0.037	36.873	-0.426	-0.426	0.000	0.000	0.000	0.000
514	A	523	ARG	1	0.912	0.955	39.096	14.027	14.027	0.000	0.000	0.000	0.000
515	A	524	TYR	0	0.009	-0.016	32.047	-0.137	-0.137	0.000	0.000	0.000	0.000
516	A	525	ARG	1	0.809	0.924	35.432	16.165	16.165	0.000	0.000	0.000	0.000
517	A	526	GLN	0	0.030	0.004	36.456	-0.031	-0.031	0.000	0.000	0.000	0.000
518	A	527	ILE	0	0.023	0.022	38.142	0.084	0.084	0.000	0.000	0.000	0.000
519	A	528	CYS	0	-0.037	-0.012	33.898	-0.178	-0.178	0.000	0.000	0.000	0.000
520	A	529	ASP	-1	-0.874	-0.943	35.874	-17.039	-17.039	0.000	0.000	0.000	0.000
521	A	530	GLU	-1	-0.948	-0.982	37.436	-13.982	-13.982	0.000	0.000	0.000	0.000
522	A	531	VAL	0	-0.014	0.002	35.945	0.105	0.105	0.000	0.000	0.000	0.000
523	A	532	ALA	0	-0.021	-0.008	34.664	0.015	0.015	0.000	0.000	0.000	0.000
524	A	533	ALA	0	-0.022	-0.015	36.460	0.069	0.069	0.000	0.000	0.000	0.000
525	A	534	LYS	1	0.837	0.932	39.785	14.440	14.440	0.000	0.000	0.000	0.000
526	A	535	GLY	0	-0.006	0.005	38.105	0.106	0.106	0.000	0.000	0.000	0.000
527	A	536	TYR	0	-0.008	-0.022	32.071	-0.392	-0.392	0.000	0.000	0.000	0.000
528	A	537	GLU	-1	-0.860	-0.933	36.610	-14.338	-14.338	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.032	0.016	38.319	-0.196	-0.196	0.000	0.000	0.000	0.000
530	A	539	PHE	0	-0.018	-0.013	30.778	-0.356	-0.356	0.000	0.000	0.000	0.000
531	A	540	VAL	0	-0.026	-0.006	35.186	0.453	0.453	0.000	0.000	0.000	0.000
532	A	541	LEU	0	-0.049	-0.039	32.500	-0.717	-0.717	0.000	0.000	0.000	0.000
533	A	542	THR	-1	-0.810	-0.889	32.517	-17.847	-17.847	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)