FMO DATABASE

FMODB ID: KVJN3

Calculation Name: 3V8U-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0V0

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	540
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10791240.683401
FMO2-HF: Nuclear repulsion	10580648.093225
FMO2-HF: Total energy	-210592.590176
FMO2-MP2: Total energy	-211216.57887

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:37:GLN)

Summations of interaction energy for fragment #1(A:37:GLN)

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.
-101.329	-100.157	15.17	-6.318	-10.022	0.01

Interaction energy analysis for fragmet #1(A:37:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.930

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	39	GLY	0	0.028	0.010	3.039	-2.085	0.470	0.128	-1.330	-1.353	-0.006
6	A	42	PHE	0	-0.056	-0.010	2.820	-0.233	0.767	2.281	-0.606	-2.674	0.003
28	A	64	GLU	-1	-0.818	-0.926	4.395	-33.651	-33.526	-0.001	-0.029	-0.095	0.000
31	A	67	TRP	0	-0.089	-0.042	4.992	1.382	1.563	-0.001	-0.004	-0.176	0.000
237	A	287	ARG	1	0.902	0.960	4.204	43.665	43.821	-0.001	-0.019	-0.136	0.000
267	A	317	SER	0	-0.017	-0.020	4.359	-5.972	-5.753	0.000	-0.030	-0.189	0.000
281	A	331	ARG	1	0.871	0.940	1.895	21.542	18.386	12.766	-4.267	-5.343	0.013
326	A	405	ASN	0	0.007	0.001	4.363	0.545	0.650	-0.001	-0.013	-0.091	0.000
329	A	408	GLN	0	-0.013	-0.009	4.697	-4.276	-4.289	-0.001	-0.020	0.035	0.000
4	A	40	TYR	0	-0.032	-0.053	5.618	-0.623	-0.623	0.000	0.000	0.000	0.000
5	A	41	GLY	0	0.018	0.008	7.973	1.317	1.317	0.000	0.000	0.000	0.000
7	A	43	ALA	0	0.038	0.011	7.181	0.744	0.744	0.000	0.000	0.000	0.000
8	A	44	MET	0	-0.008	0.005	8.851	-0.986	-0.986	0.000	0.000	0.000	0.000
9	A	45	ARG	1	0.829	0.895	11.043	13.859	13.859	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.037	-0.011	14.486	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.868	0.925	14.327	15.543	15.543	0.000	0.000	0.000	0.000
12	A	48	ARG	1	0.824	0.874	19.095	10.554	10.554	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.807	0.910	22.860	9.770	9.770	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.011	-0.019	24.544	0.518	0.518	0.000	0.000	0.000	0.000
15	A	51	TRP	0	-0.029	-0.044	27.652	0.161	0.161	0.000	0.000	0.000	0.000
16	A	52	TYR	0	-0.041	-0.010	30.099	0.346	0.346	0.000	0.000	0.000	0.000
17	A	53	PRO	0	0.024	0.013	32.140	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	54	GLN	0	-0.019	-0.027	34.220	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.037	0.010	30.863	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	56	LYS	1	0.806	0.904	30.482	8.531	8.531	0.000	0.000	0.000	0.000
21	A	57	GLU	-1	-0.747	-0.867	24.464	-10.867	-10.867	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.868	-0.925	25.736	-9.310	-9.310	0.000	0.000	0.000	0.000
23	A	59	GLU	-1	-0.886	-0.979	21.184	-11.979	-11.979	0.000	0.000	0.000	0.000
24	A	60	VAL	0	-0.021	0.009	18.577	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.823	0.912	16.009	14.122	14.122	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.012	-0.003	12.403	0.077	0.077	0.000	0.000	0.000	0.000
27	A	63	ASP	-1	-0.803	-0.892	10.704	-20.385	-20.385	0.000	0.000	0.000	0.000
29	A	65	SER	0	-0.057	-0.065	6.440	-1.670	-1.670	0.000	0.000	0.000	0.000
30	A	66	ASP	-1	-0.842	-0.905	9.078	-16.212	-16.212	0.000	0.000	0.000	0.000
32	A	68	GLU	-1	-0.818	-0.896	6.437	-17.319	-17.319	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.009	-0.010	6.488	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	70	THR	0	0.008	-0.002	7.594	0.739	0.739	0.000	0.000	0.000	0.000
35	A	71	GLY	0	-0.031	-0.005	9.988	0.998	0.998	0.000	0.000	0.000	0.000
36	A	72	LEU	0	-0.010	-0.012	11.506	-0.374	-0.374	0.000	0.000	0.000	0.000
37	A	73	PRO	0	-0.035	-0.010	13.487	0.758	0.758	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.906	-0.954	16.384	-13.188	-13.188	0.000	0.000	0.000	0.000
39	A	75	GLU	-1	-0.876	-0.943	19.864	-11.309	-11.309	0.000	0.000	0.000	0.000
40	A	76	PRO	0	-0.078	-0.041	17.349	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.888	0.936	18.653	11.423	11.423	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.869	-0.911	20.327	-11.791	-11.791	0.000	0.000	0.000	0.000
43	A	79	LEU	0	-0.027	-0.026	18.160	-0.611	-0.611	0.000	0.000	0.000	0.000
44	A	80	PRO	0	-0.018	-0.015	13.398	0.029	0.029	0.000	0.000	0.000	0.000
45	A	81	LYS	0	0.097	0.061	15.532	0.077	0.077	0.000	0.000	0.000	0.000
46	A	82	ARG	1	0.885	0.956	11.930	18.630	18.630	0.000	0.000	0.000	0.000
47	A	83	GLN	0	0.028	-0.019	11.519	0.464	0.464	0.000	0.000	0.000	0.000
48	A	84	LYS	1	0.868	0.936	16.072	11.766	11.766	0.000	0.000	0.000	0.000
49	A	85	SER	0	0.040	0.012	19.251	0.649	0.649	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.084	-0.038	16.730	0.438	0.438	0.000	0.000	0.000	0.000
51	A	87	ILE	0	-0.006	0.014	19.013	0.341	0.341	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.890	-0.946	21.786	-10.444	-10.444	0.000	0.000	0.000	0.000
53	A	89	LYS	0	-0.007	0.003	20.052	0.402	0.402	0.000	0.000	0.000	0.000
54	A	90	VAL	0	-0.017	-0.001	23.338	0.182	0.182	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.921	-0.961	25.423	-8.684	-8.684	0.000	0.000	0.000	0.000
56	A	92	THR	0	-0.036	-0.029	29.008	0.232	0.232	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.835	-0.915	29.074	-8.136	-8.136	0.000	0.000	0.000	0.000
58	A	94	SER	0	-0.048	-0.014	32.667	0.023	0.023	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.838	-0.904	31.450	-8.568	-8.568	0.000	0.000	0.000	0.000
60	A	96	ASN	0	0.005	-0.018	29.716	-0.280	-0.280	0.000	0.000	0.000	0.000
61	A	97	ASN	0	-0.025	0.004	28.886	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	98	ILE	0	-0.023	-0.008	22.809	-0.155	-0.155	0.000	0.000	0.000	0.000
63	A	99	TYR	0	-0.051	-0.036	25.226	0.110	0.110	0.000	0.000	0.000	0.000
64	A	100	SER	0	0.029	-0.013	21.612	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	101	SER	0	-0.008	-0.001	20.399	0.151	0.151	0.000	0.000	0.000	0.000
66	A	102	PRO	0	0.000	-0.004	22.612	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.076	-0.054	19.225	0.471	0.471	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.067	-0.029	19.142	-0.163	-0.163	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.870	0.923	23.167	10.381	10.381	0.000	0.000	0.000	0.000
70	A	106	PRO	-1	-0.866	-0.907	23.947	-10.492	-10.492	0.000	0.000	0.000	0.000
71	A	121	GLN	0	-0.012	-0.024	32.923	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	122	PRO	0	0.012	0.013	28.526	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	123	LYS	1	0.885	0.956	28.434	8.831	8.831	0.000	0.000	0.000	0.000
74	A	124	ASN	0	0.029	-0.003	21.286	0.159	0.159	0.000	0.000	0.000	0.000
75	A	125	GLN	0	0.002	-0.009	24.592	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	126	ALA	0	0.014	0.022	23.636	0.291	0.291	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.848	0.902	25.663	9.317	9.317	0.000	0.000	0.000	0.000
78	A	128	ASP	-1	-0.806	-0.895	29.288	-9.511	-9.511	0.000	0.000	0.000	0.000
79	A	129	TYR	0	-0.044	-0.029	23.906	0.067	0.067	0.000	0.000	0.000	0.000
80	A	130	GLU	-1	-0.828	-0.927	24.021	-11.188	-11.188	0.000	0.000	0.000	0.000
81	A	131	ASN	0	-0.093	-0.042	25.662	0.223	0.223	0.000	0.000	0.000	0.000
82	A	132	PHE	0	0.018	0.017	18.418	0.081	0.081	0.000	0.000	0.000	0.000
83	A	133	LYS	1	0.902	0.946	21.449	12.393	12.393	0.000	0.000	0.000	0.000
84	A	134	TYR	0	-0.069	-0.024	17.368	0.405	0.405	0.000	0.000	0.000	0.000
85	A	135	VAL	0	0.000	-0.008	13.734	-0.910	-0.910	0.000	0.000	0.000	0.000
86	A	136	TYR	0	-0.033	-0.024	15.603	1.286	1.286	0.000	0.000	0.000	0.000
87	A	137	SER	0	0.030	-0.001	14.243	-0.894	-0.894	0.000	0.000	0.000	0.000
88	A	138	GLY	0	0.010	0.012	15.221	0.937	0.937	0.000	0.000	0.000	0.000
89	A	139	TRP	0	0.004	0.033	15.829	-0.609	-0.609	0.000	0.000	0.000	0.000
90	A	140	PHE	0	0.005	-0.010	15.552	0.412	0.412	0.000	0.000	0.000	0.000
91	A	141	TYR	0	-0.030	-0.005	19.405	-0.331	-0.331	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.877	0.962	22.099	10.191	10.191	0.000	0.000	0.000	0.000
93	A	143	HIS	1	0.815	0.889	25.289	9.135	9.135	0.000	0.000	0.000	0.000
94	A	144	ALA	0	0.044	0.036	25.156	0.232	0.232	0.000	0.000	0.000	0.000
95	A	145	LYS	1	0.892	0.956	27.273	8.260	8.260	0.000	0.000	0.000	0.000
96	A	146	ARG	1	0.919	0.964	28.983	7.415	7.415	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.786	-0.865	27.481	-9.488	-9.488	0.000	0.000	0.000	0.000
98	A	148	PHE	0	-0.012	-0.026	31.005	0.033	0.033	0.000	0.000	0.000	0.000
99	A	149	ASN	0	0.008	-0.001	32.852	0.350	0.350	0.000	0.000	0.000	0.000
100	A	150	LEU	0	0.057	0.027	34.705	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	151	LYS	1	0.945	0.974	37.096	7.322	7.322	0.000	0.000	0.000	0.000
102	A	152	VAL	0	-0.002	0.014	31.066	0.049	0.049	0.000	0.000	0.000	0.000
103	A	153	GLU	-1	-0.831	-0.889	34.106	-7.626	-7.626	0.000	0.000	0.000	0.000
104	A	154	PRO	0	-0.030	-0.013	29.992	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	155	LYS	1	0.833	0.882	31.517	7.358	7.358	0.000	0.000	0.000	0.000
106	A	156	SER	0	-0.016	-0.019	29.228	-0.193	-0.193	0.000	0.000	0.000	0.000
107	A	157	ALA	0	-0.010	-0.011	30.837	0.242	0.242	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.898	0.955	24.382	10.023	10.023	0.000	0.000	0.000	0.000
109	A	159	ASN	0	-0.028	-0.022	28.284	0.235	0.235	0.000	0.000	0.000	0.000
110	A	160	GLY	0	0.076	0.031	26.504	-0.158	-0.158	0.000	0.000	0.000	0.000
111	A	161	ASP	-1	-0.791	-0.869	23.702	-9.983	-9.983	0.000	0.000	0.000	0.000
112	A	162	ASP	-1	-0.817	-0.887	20.097	-12.310	-12.310	0.000	0.000	0.000	0.000
113	A	163	GLY	0	0.048	-0.005	19.339	0.336	0.336	0.000	0.000	0.000	0.000
114	A	164	TYR	0	-0.045	-0.016	12.808	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	165	ILE	0	-0.013	0.005	12.065	0.572	0.572	0.000	0.000	0.000	0.000
116	A	166	PHE	0	0.013	-0.019	11.280	-0.687	-0.687	0.000	0.000	0.000	0.000
117	A	167	TYR	0	0.012	0.004	7.200	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	168	HIS	0	-0.030	-0.022	10.293	-1.750	-1.750	0.000	0.000	0.000	0.000
119	A	169	GLY	0	0.012	0.008	12.025	1.164	1.164	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.897	0.942	13.155	13.756	13.756	0.000	0.000	0.000	0.000
121	A	171	GLU	-1	-0.837	-0.926	15.711	-14.894	-14.894	0.000	0.000	0.000	0.000
122	A	172	PRO	0	-0.015	0.002	10.939	0.252	0.252	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.027	-0.010	12.998	0.358	0.358	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.878	0.917	13.791	17.406	17.406	0.000	0.000	0.000	0.000
125	A	175	GLN	0	-0.073	-0.036	16.261	0.307	0.307	0.000	0.000	0.000	0.000
126	A	176	LEU	0	0.012	0.029	14.158	-0.451	-0.451	0.000	0.000	0.000	0.000
127	A	177	PRO	0	0.042	0.017	18.568	0.747	0.747	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.024	-0.021	20.444	-0.575	-0.575	0.000	0.000	0.000	0.000
129	A	179	SER	0	-0.101	-0.049	22.468	0.178	0.178	0.000	0.000	0.000	0.000
130	A	180	GLY	0	0.029	0.014	23.695	0.094	0.094	0.000	0.000	0.000	0.000
131	A	181	LYS	1	0.829	0.910	23.024	11.867	11.867	0.000	0.000	0.000	0.000
132	A	182	ILE	0	0.027	0.017	21.740	0.565	0.565	0.000	0.000	0.000	0.000
133	A	183	THR	0	0.038	0.034	22.044	-0.341	-0.341	0.000	0.000	0.000	0.000
134	A	184	TYR	0	-0.021	-0.036	18.217	0.127	0.127	0.000	0.000	0.000	0.000
135	A	185	LYS	1	0.859	0.929	20.858	11.131	11.131	0.000	0.000	0.000	0.000
136	A	186	GLY	0	0.023	0.008	20.191	-0.141	-0.141	0.000	0.000	0.000	0.000
137	A	187	VAL	0	-0.032	0.008	18.310	0.574	0.574	0.000	0.000	0.000	0.000
138	A	188	TRP	0	-0.050	-0.035	15.788	-1.148	-1.148	0.000	0.000	0.000	0.000
139	A	189	HIS	0	-0.006	0.010	15.455	1.205	1.205	0.000	0.000	0.000	0.000
140	A	190	PHE	0	0.037	0.013	14.696	-1.022	-1.022	0.000	0.000	0.000	0.000
141	A	191	ALA	0	0.047	0.016	15.104	0.681	0.681	0.000	0.000	0.000	0.000
142	A	192	THR	0	-0.039	-0.026	15.492	-0.466	-0.466	0.000	0.000	0.000	0.000
143	A	193	ASP	-1	-0.757	-0.840	17.119	-12.944	-12.944	0.000	0.000	0.000	0.000
144	A	194	THR	0	-0.053	0.002	18.383	0.393	0.393	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.947	0.975	21.947	10.455	10.455	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.852	0.902	24.579	9.423	9.423	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.012	0.045	26.591	0.258	0.258	0.000	0.000	0.000	0.000
148	A	198	GLN	0	-0.025	-0.034	26.586	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	199	LYS	1	0.877	0.955	21.881	11.532	11.532	0.000	0.000	0.000	0.000
150	A	200	PHE	0	0.104	0.042	26.488	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	201	ARG	1	0.807	0.894	26.926	10.177	10.177	0.000	0.000	0.000	0.000
152	A	202	GLU	-1	-0.883	-0.976	23.790	-11.028	-11.028	0.000	0.000	0.000	0.000
153	A	203	ILE	0	-0.020	-0.005	23.295	0.088	0.088	0.000	0.000	0.000	0.000
154	A	204	ILE	0	-0.005	0.016	27.250	0.156	0.156	0.000	0.000	0.000	0.000
155	A	205	GLN	0	0.009	0.001	30.667	-0.210	-0.210	0.000	0.000	0.000	0.000
156	A	206	PRO	0	0.052	0.047	29.640	0.058	0.058	0.000	0.000	0.000	0.000
157	A	207	SER	0	-0.048	-0.034	31.226	0.003	0.003	0.000	0.000	0.000	0.000
158	A	208	LYS	1	0.896	0.952	29.011	8.650	8.650	0.000	0.000	0.000	0.000
159	A	209	SER	0	-0.002	-0.003	29.388	-0.088	-0.088	0.000	0.000	0.000	0.000
160	A	210	GLN	0	0.062	0.020	25.152	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	211	GLY	0	0.024	0.018	22.794	0.128	0.128	0.000	0.000	0.000	0.000
162	A	212	ASP	-1	-0.938	-0.961	23.872	-9.398	-9.398	0.000	0.000	0.000	0.000
163	A	213	ARG	1	0.880	0.946	25.813	8.454	8.454	0.000	0.000	0.000	0.000
164	A	214	TYR	0	-0.016	-0.022	23.066	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	215	SER	0	-0.002	-0.006	18.376	0.173	0.173	0.000	0.000	0.000	0.000
166	A	216	GLY	0	0.005	0.025	20.811	0.163	0.163	0.000	0.000	0.000	0.000
167	A	217	PHE	0	-0.002	-0.025	18.949	-0.657	-0.657	0.000	0.000	0.000	0.000
168	A	218	SER	0	-0.038	-0.029	19.196	0.622	0.622	0.000	0.000	0.000	0.000
169	A	219	GLY	0	0.004	0.000	20.976	0.168	0.168	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.796	-0.886	23.311	-9.841	-9.841	0.000	0.000	0.000	0.000
171	A	221	ASP	-1	-0.886	-0.949	25.419	-8.945	-8.945	0.000	0.000	0.000	0.000
172	A	222	GLY	0	-0.029	-0.009	28.771	0.184	0.184	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.742	-0.860	24.811	-10.474	-10.474	0.000	0.000	0.000	0.000
174	A	224	GLU	-1	-0.937	-0.969	27.967	-8.334	-8.334	0.000	0.000	0.000	0.000
175	A	225	TYR	0	0.032	0.026	29.392	0.168	0.168	0.000	0.000	0.000	0.000
176	A	226	SER	0	-0.068	-0.044	26.690	0.001	0.001	0.000	0.000	0.000	0.000
177	A	227	ASN	0	-0.024	-0.024	28.829	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	228	LYS	1	0.846	0.917	26.612	10.209	10.209	0.000	0.000	0.000	0.000
179	A	229	ASN	0	0.050	0.021	29.827	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	230	LYS	1	0.866	0.935	33.371	8.128	8.128	0.000	0.000	0.000	0.000
181	A	231	SER	0	0.053	0.021	34.407	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	232	THR	0	-0.033	-0.010	36.473	-0.131	-0.131	0.000	0.000	0.000	0.000
183	A	233	LEU	0	0.011	0.010	31.288	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	234	THR	0	-0.006	-0.014	31.580	0.262	0.262	0.000	0.000	0.000	0.000
185	A	235	ASP	-1	-0.907	-0.941	34.676	-7.676	-7.676	0.000	0.000	0.000	0.000
186	A	236	GLY	0	-0.004	-0.005	33.335	0.011	0.011	0.000	0.000	0.000	0.000
187	A	237	GLN	0	-0.089	-0.051	31.293	-0.297	-0.297	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.763	-0.870	26.252	-11.360	-11.360	0.000	0.000	0.000	0.000
189	A	239	GLY	0	0.001	-0.006	27.493	-0.208	-0.208	0.000	0.000	0.000	0.000
190	A	240	TYR	0	-0.046	-0.024	27.604	0.328	0.328	0.000	0.000	0.000	0.000
191	A	241	GLY	0	0.073	0.036	25.366	-0.360	-0.360	0.000	0.000	0.000	0.000
192	A	242	PHE	0	0.015	0.008	20.592	0.242	0.242	0.000	0.000	0.000	0.000
193	A	243	THR	0	0.049	0.032	21.123	-0.263	-0.263	0.000	0.000	0.000	0.000
194	A	244	SER	0	-0.039	-0.028	18.070	0.128	0.128	0.000	0.000	0.000	0.000
195	A	245	ASN	0	-0.093	-0.078	20.156	0.170	0.170	0.000	0.000	0.000	0.000
196	A	246	LEU	0	0.010	0.002	16.231	-0.110	-0.110	0.000	0.000	0.000	0.000
197	A	247	GLU	-1	-0.851	-0.921	20.282	-12.312	-12.312	0.000	0.000	0.000	0.000
198	A	248	VAL	0	-0.014	-0.012	17.014	-0.836	-0.836	0.000	0.000	0.000	0.000
199	A	249	ASP	-1	-0.798	-0.879	19.441	-13.058	-13.058	0.000	0.000	0.000	0.000
200	A	250	PHE	0	0.070	0.013	16.225	-0.788	-0.788	0.000	0.000	0.000	0.000
201	A	251	HIS	0	-0.059	-0.020	19.218	-0.713	-0.713	0.000	0.000	0.000	0.000
202	A	252	ASN	0	-0.033	-0.029	20.204	-0.129	-0.129	0.000	0.000	0.000	0.000
203	A	253	LYS	1	0.908	0.972	14.755	17.968	17.968	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.881	0.946	15.273	17.887	17.887	0.000	0.000	0.000	0.000
205	A	255	LEU	0	0.005	0.020	12.993	0.677	0.677	0.000	0.000	0.000	0.000
206	A	256	THR	0	0.011	0.011	16.581	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	257	GLY	0	0.043	0.007	18.882	0.062	0.062	0.000	0.000	0.000	0.000
208	A	258	LYS	1	0.893	0.972	19.790	11.503	11.503	0.000	0.000	0.000	0.000
209	A	259	LEU	0	0.008	0.007	14.970	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	260	ILE	0	-0.027	-0.021	19.702	0.369	0.369	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.863	0.937	22.648	9.917	9.917	0.000	0.000	0.000	0.000
212	A	262	ASN	0	-0.019	-0.010	24.973	0.478	0.478	0.000	0.000	0.000	0.000
213	A	263	ASN	0	0.013	-0.030	28.340	-0.048	-0.048	0.000	0.000	0.000	0.000
214	A	264	ALA	0	0.009	0.012	30.887	0.157	0.157	0.000	0.000	0.000	0.000
215	A	265	ASN	0	-0.060	-0.034	33.444	0.080	0.080	0.000	0.000	0.000	0.000
216	A	266	THR	0	-0.016	-0.015	34.751	-0.225	-0.225	0.000	0.000	0.000	0.000
217	A	267	ASP	-1	-0.827	-0.900	36.727	-7.414	-7.414	0.000	0.000	0.000	0.000
218	A	268	ASN	0	-0.049	-0.043	33.932	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	269	ASN	0	0.026	0.016	36.200	0.223	0.223	0.000	0.000	0.000	0.000
220	A	270	GLN	0	0.025	0.028	29.903	-0.519	-0.519	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.080	0.031	31.491	0.034	0.034	0.000	0.000	0.000	0.000
222	A	272	THR	0	0.017	0.046	33.017	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	273	THR	0	-0.050	-0.024	27.461	-0.158	-0.158	0.000	0.000	0.000	0.000
224	A	274	THR	0	-0.051	-0.023	26.117	0.029	0.029	0.000	0.000	0.000	0.000
225	A	275	GLN	0	0.014	0.032	22.559	-0.578	-0.578	0.000	0.000	0.000	0.000
226	A	276	TYR	0	0.029	0.015	20.493	0.265	0.265	0.000	0.000	0.000	0.000
227	A	277	TYR	0	0.024	0.015	16.161	-0.196	-0.196	0.000	0.000	0.000	0.000
228	A	278	SER	0	-0.007	0.000	19.173	0.518	0.518	0.000	0.000	0.000	0.000
229	A	279	LEU	0	-0.043	-0.025	13.709	-0.634	-0.634	0.000	0.000	0.000	0.000
230	A	280	GLU	-1	-0.938	-0.968	15.224	-15.625	-15.625	0.000	0.000	0.000	0.000
231	A	281	ALA	0	0.000	-0.003	11.677	-1.510	-1.510	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.002	0.006	10.794	3.238	3.238	0.000	0.000	0.000	0.000
233	A	283	VAL	0	-0.017	-0.015	10.619	-2.824	-2.824	0.000	0.000	0.000	0.000
234	A	284	THR	0	-0.027	-0.024	7.769	0.751	0.751	0.000	0.000	0.000	0.000
235	A	285	GLY	0	0.054	0.025	8.734	-2.944	-2.944	0.000	0.000	0.000	0.000
236	A	286	ASN	0	-0.036	-0.031	9.185	-1.680	-1.680	0.000	0.000	0.000	0.000
238	A	288	PHE	0	0.008	0.003	7.818	3.235	3.235	0.000	0.000	0.000	0.000
239	A	289	ASN	0	-0.029	-0.015	5.234	-8.496	-8.496	0.000	0.000	0.000	0.000
240	A	290	GLY	0	-0.001	-0.003	8.474	2.989	2.989	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.959	0.989	10.168	17.150	17.150	0.000	0.000	0.000	0.000
242	A	292	ALA	0	0.013	0.022	12.792	0.659	0.659	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.022	-0.024	14.301	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	294	ALA	0	0.009	-0.005	17.822	0.244	0.244	0.000	0.000	0.000	0.000
245	A	295	THR	0	-0.043	-0.046	19.538	0.154	0.154	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.797	-0.876	22.966	-9.809	-9.809	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.896	0.940	20.195	13.534	13.534	0.000	0.000	0.000	0.000
248	A	298	PRO	0	-0.033	-0.018	24.149	0.346	0.346	0.000	0.000	0.000	0.000
249	A	299	GLN	0	-0.015	0.003	27.365	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	300	GLN	0	0.030	0.013	29.330	0.036	0.036	0.000	0.000	0.000	0.000
251	A	301	ASN	0	-0.032	-0.011	28.287	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	302	SER	0	-0.044	-0.020	29.942	0.009	0.009	0.000	0.000	0.000	0.000
253	A	303	GLU	-1	-0.863	-0.942	30.043	-8.999	-8.999	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.053	-0.042	26.898	-0.355	-0.355	0.000	0.000	0.000	0.000
255	A	305	LYS	1	0.851	0.938	25.817	10.160	10.160	0.000	0.000	0.000	0.000
256	A	306	GLU	-1	-0.913	-0.957	27.067	-8.850	-8.850	0.000	0.000	0.000	0.000
257	A	307	HIS	0	-0.009	0.008	22.967	0.329	0.329	0.000	0.000	0.000	0.000
258	A	308	PRO	0	-0.039	-0.019	19.343	0.014	0.014	0.000	0.000	0.000	0.000
259	A	309	PHE	0	0.019	0.011	17.738	-0.414	-0.414	0.000	0.000	0.000	0.000
260	A	310	VAL	0	-0.010	-0.010	19.966	0.275	0.275	0.000	0.000	0.000	0.000
261	A	311	SER	0	-0.018	-0.003	15.942	0.311	0.311	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.823	-0.904	16.105	-15.016	-15.016	0.000	0.000	0.000	0.000
263	A	313	SER	0	-0.013	-0.028	9.873	-0.569	-0.569	0.000	0.000	0.000	0.000
264	A	314	SER	0	-0.070	-0.064	11.009	-0.411	-0.411	0.000	0.000	0.000	0.000
265	A	315	SER	0	0.035	0.022	5.440	-1.160	-1.160	0.000	0.000	0.000	0.000
266	A	316	LEU	0	-0.037	-0.006	5.929	-2.369	-2.369	0.000	0.000	0.000	0.000
268	A	318	GLY	0	0.012	-0.011	6.318	3.436	3.436	0.000	0.000	0.000	0.000
269	A	319	GLY	0	-0.063	-0.021	6.917	-5.164	-5.164	0.000	0.000	0.000	0.000
270	A	320	PHE	0	0.002	0.006	9.224	2.118	2.118	0.000	0.000	0.000	0.000
271	A	321	PHE	0	-0.024	-0.013	9.544	-1.601	-1.601	0.000	0.000	0.000	0.000
272	A	322	GLY	0	0.061	0.048	14.682	0.966	0.966	0.000	0.000	0.000	0.000
273	A	323	PRO	0	-0.054	-0.027	17.986	-0.775	-0.775	0.000	0.000	0.000	0.000
274	A	324	GLN	0	-0.049	-0.043	19.890	0.020	0.020	0.000	0.000	0.000	0.000
275	A	325	GLY	0	0.073	0.046	16.461	-0.370	-0.370	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.831	-0.894	17.217	-15.257	-15.257	0.000	0.000	0.000	0.000
277	A	327	GLU	-1	-0.730	-0.861	17.411	-14.152	-14.152	0.000	0.000	0.000	0.000
278	A	328	LEU	0	-0.027	-0.007	13.093	-1.182	-1.182	0.000	0.000	0.000	0.000
279	A	329	GLY	0	0.013	0.002	11.792	1.560	1.560	0.000	0.000	0.000	0.000
280	A	330	PHE	0	-0.046	-0.026	9.006	-2.352	-2.352	0.000	0.000	0.000	0.000
282	A	332	PHE	0	0.000	-0.002	7.159	-2.389	-2.389	0.000	0.000	0.000	0.000
283	A	333	LEU	0	0.046	0.035	7.896	2.043	2.043	0.000	0.000	0.000	0.000
284	A	334	SER	0	-0.047	-0.033	9.286	-0.843	-0.843	0.000	0.000	0.000	0.000
285	A	335	ASP	-1	-0.767	-0.873	12.617	-20.793	-20.793	0.000	0.000	0.000	0.000
286	A	336	ASP	-1	-0.828	-0.884	13.583	-14.650	-14.650	0.000	0.000	0.000	0.000
287	A	337	GLN	0	0.000	0.000	12.102	1.601	1.601	0.000	0.000	0.000	0.000
288	A	338	LYS	1	0.735	0.856	14.274	13.160	13.160	0.000	0.000	0.000	0.000
289	A	339	VAL	0	-0.002	-0.007	14.657	0.651	0.651	0.000	0.000	0.000	0.000
290	A	340	ALA	0	0.022	0.041	10.606	-1.146	-1.146	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.019	-0.024	10.679	1.408	1.408	0.000	0.000	0.000	0.000
292	A	342	VAL	0	-0.008	0.003	9.733	-1.832	-1.832	0.000	0.000	0.000	0.000
293	A	343	GLY	0	0.045	0.002	11.685	1.418	1.418	0.000	0.000	0.000	0.000
294	A	344	SER	0	-0.023	0.011	13.153	-1.309	-1.309	0.000	0.000	0.000	0.000
295	A	345	ALA	0	-0.053	-0.022	15.810	0.916	0.916	0.000	0.000	0.000	0.000
296	A	346	LYS	1	0.807	0.899	17.819	11.390	11.390	0.000	0.000	0.000	0.000
297	A	347	THR	0	0.024	0.001	20.688	-0.077	-0.077	0.000	0.000	0.000	0.000
298	A	348	LYS	1	0.932	0.955	23.627	10.306	10.306	0.000	0.000	0.000	0.000
299	A	349	ASP	-1	-0.835	-0.874	26.713	-11.370	-11.370	0.000	0.000	0.000	0.000
300	A	350	LYS	0	-0.035	-0.010	29.354	-0.057	-0.057	0.000	0.000	0.000	0.000
301	A	380	LYS	1	0.816	0.889	25.732	12.095	12.095	0.000	0.000	0.000	0.000
302	A	381	LEU	0	0.021	0.025	22.378	-0.282	-0.282	0.000	0.000	0.000	0.000
303	A	382	THR	0	-0.012	-0.006	18.977	0.244	0.244	0.000	0.000	0.000	0.000
304	A	383	THR	0	-0.006	-0.010	18.773	-0.439	-0.439	0.000	0.000	0.000	0.000
305	A	384	VAL	0	0.011	0.001	13.450	0.254	0.254	0.000	0.000	0.000	0.000
306	A	385	LEU	0	-0.026	-0.003	11.464	-0.936	-0.936	0.000	0.000	0.000	0.000
307	A	386	ASP	-1	-0.792	-0.829	15.063	-14.874	-14.874	0.000	0.000	0.000	0.000
308	A	387	ALA	0	0.032	-0.004	14.320	-1.198	-1.198	0.000	0.000	0.000	0.000
309	A	388	VAL	0	-0.060	-0.017	16.446	0.611	0.611	0.000	0.000	0.000	0.000
310	A	389	GLU	-1	-0.724	-0.851	19.520	-14.507	-14.507	0.000	0.000	0.000	0.000
311	A	390	LEU	0	-0.052	-0.034	21.677	0.582	0.582	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.884	0.916	24.434	12.823	12.823	0.000	0.000	0.000	0.000
313	A	392	LEU	0	0.006	0.014	27.058	0.292	0.292	0.000	0.000	0.000	0.000
314	A	393	GLY	0	-0.007	0.000	29.830	0.136	0.136	0.000	0.000	0.000	0.000
315	A	394	ASP	-1	-0.853	-0.930	30.063	-9.827	-9.827	0.000	0.000	0.000	0.000
316	A	395	LYS	1	0.841	0.924	31.455	8.601	8.601	0.000	0.000	0.000	0.000
317	A	396	LYS	1	0.857	0.916	28.882	10.277	10.277	0.000	0.000	0.000	0.000
318	A	397	VAL	0	-0.016	0.006	25.148	-0.151	-0.151	0.000	0.000	0.000	0.000
319	A	398	GLN	0	0.013	0.012	23.031	0.222	0.222	0.000	0.000	0.000	0.000
320	A	399	LYS	1	0.923	0.954	19.665	13.387	13.387	0.000	0.000	0.000	0.000
321	A	400	LEU	0	0.051	0.047	15.817	0.304	0.304	0.000	0.000	0.000	0.000
322	A	401	ASP	-1	-0.810	-0.881	13.078	-20.390	-20.390	0.000	0.000	0.000	0.000
323	A	402	ASN	0	0.019	-0.019	9.686	-1.665	-1.665	0.000	0.000	0.000	0.000
324	A	403	PHE	0	-0.006	-0.001	5.756	-0.460	-0.460	0.000	0.000	0.000	0.000
325	A	404	SER	0	0.004	-0.002	6.056	-4.470	-4.470	0.000	0.000	0.000	0.000
327	A	406	ALA	0	0.020	0.018	7.395	1.062	1.062	0.000	0.000	0.000	0.000
328	A	407	ALA	0	0.010	0.002	8.538	2.298	2.298	0.000	0.000	0.000	0.000
330	A	409	LEU	0	0.015	0.020	8.729	0.506	0.506	0.000	0.000	0.000	0.000
331	A	410	VAL	0	-0.029	-0.015	10.209	-1.030	-1.030	0.000	0.000	0.000	0.000
332	A	411	VAL	0	0.017	0.006	12.865	1.423	1.423	0.000	0.000	0.000	0.000
333	A	412	ASP	-1	-0.783	-0.861	15.526	-15.762	-15.762	0.000	0.000	0.000	0.000
334	A	413	GLY	0	0.004	0.009	13.623	0.317	0.317	0.000	0.000	0.000	0.000
335	A	414	ILE	0	-0.039	-0.008	12.100	-1.594	-1.594	0.000	0.000	0.000	0.000
336	A	415	MET	0	-0.066	-0.038	7.126	-2.900	-2.900	0.000	0.000	0.000	0.000
337	A	416	ILE	0	0.043	0.021	10.418	1.163	1.163	0.000	0.000	0.000	0.000
338	A	417	PRO	0	-0.005	0.010	9.358	-1.844	-1.844	0.000	0.000	0.000	0.000
339	A	418	LEU	0	0.013	-0.002	10.777	2.647	2.647	0.000	0.000	0.000	0.000
340	A	419	LEU	0	-0.053	-0.030	10.333	1.709	1.709	0.000	0.000	0.000	0.000
341	A	420	PRO	-1	-0.905	-0.936	12.998	-23.329	-23.329	0.000	0.000	0.000	0.000
342	A	439	ALA	0	0.033	0.001	22.408	0.149	0.149	0.000	0.000	0.000	0.000
343	A	440	PHE	0	-0.013	0.017	22.027	-0.762	-0.762	0.000	0.000	0.000	0.000
344	A	441	THR	0	0.063	0.027	21.569	-0.492	-0.492	0.000	0.000	0.000	0.000
345	A	442	ARG	1	0.829	0.918	14.761	19.638	19.638	0.000	0.000	0.000	0.000
346	A	443	LYS	1	0.895	0.946	20.979	11.808	11.808	0.000	0.000	0.000	0.000
347	A	444	PHE	0	-0.060	-0.029	15.429	0.005	0.005	0.000	0.000	0.000	0.000
348	A	445	ASP	-1	-0.728	-0.852	20.675	-14.302	-14.302	0.000	0.000	0.000	0.000
349	A	446	HIS	0	-0.053	-0.026	13.719	-0.146	-0.146	0.000	0.000	0.000	0.000
350	A	447	THR	0	-0.045	-0.053	18.248	0.303	0.303	0.000	0.000	0.000	0.000
351	A	448	PRO	-1	-0.975	-0.968	15.296	-15.666	-15.666	0.000	0.000	0.000	0.000
352	A	479	LYS	1	0.901	0.944	20.331	13.077	13.077	0.000	0.000	0.000	0.000
353	A	480	THR	0	-0.023	-0.012	22.139	0.426	0.426	0.000	0.000	0.000	0.000
354	A	481	TYR	0	-0.054	-0.057	19.009	0.154	0.154	0.000	0.000	0.000	0.000
355	A	482	GLU	-1	-0.871	-0.927	20.420	-13.596	-13.596	0.000	0.000	0.000	0.000
356	A	483	VAL	0	-0.018	-0.002	17.355	0.147	0.147	0.000	0.000	0.000	0.000
357	A	484	GLU	-1	-0.800	-0.887	20.657	-12.129	-12.129	0.000	0.000	0.000	0.000
358	A	485	VAL	0	-0.015	-0.011	15.901	-0.159	-0.159	0.000	0.000	0.000	0.000
359	A	486	CYS	0	-0.032	-0.008	18.360	0.063	0.063	0.000	0.000	0.000	0.000
360	A	488	SER	0	0.008	-0.014	17.869	-0.916	-0.916	0.000	0.000	0.000	0.000
361	A	489	ASN	0	0.010	0.000	18.655	-0.599	-0.599	0.000	0.000	0.000	0.000
362	A	490	LEU	0	-0.042	-0.006	17.503	0.293	0.293	0.000	0.000	0.000	0.000
363	A	491	ASN	0	-0.070	-0.053	13.476	-0.957	-0.957	0.000	0.000	0.000	0.000
364	A	492	TYR	0	0.010	0.016	12.166	-2.134	-2.134	0.000	0.000	0.000	0.000
365	A	493	LEU	0	-0.046	-0.003	13.665	-0.275	-0.275	0.000	0.000	0.000	0.000
366	A	494	LYS	1	0.853	0.930	12.972	20.760	20.760	0.000	0.000	0.000	0.000
367	A	495	TYR	0	0.025	0.001	16.004	0.288	0.288	0.000	0.000	0.000	0.000
368	A	496	GLY	0	0.028	0.007	19.124	0.066	0.066	0.000	0.000	0.000	0.000
369	A	497	MET	0	0.000	0.015	21.080	0.320	0.320	0.000	0.000	0.000	0.000
370	A	498	LEU	0	0.014	0.001	18.871	-0.678	-0.678	0.000	0.000	0.000	0.000
371	A	499	THR	0	-0.051	-0.018	21.938	0.728	0.728	0.000	0.000	0.000	0.000
372	A	500	ARG	1	0.806	0.891	20.808	13.674	13.674	0.000	0.000	0.000	0.000
373	A	501	LYS	1	0.859	0.926	24.384	11.238	11.238	0.000	0.000	0.000	0.000
374	A	502	ASN	-1	-0.788	-0.875	25.532	-11.423	-11.423	0.000	0.000	0.000	0.000
375	A	523	VAL	0	-0.042	-0.039	29.187	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	524	GLU	-1	-0.878	-0.917	25.892	-11.896	-11.896	0.000	0.000	0.000	0.000
377	A	525	GLN	0	0.005	-0.017	26.685	-0.513	-0.513	0.000	0.000	0.000	0.000
378	A	526	SER	0	-0.055	-0.028	23.491	0.080	0.080	0.000	0.000	0.000	0.000
379	A	527	MET	0	-0.011	0.009	23.341	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	528	PHE	0	0.008	0.009	15.882	-0.192	-0.192	0.000	0.000	0.000	0.000
381	A	529	LEU	0	-0.017	-0.007	18.285	0.292	0.292	0.000	0.000	0.000	0.000
382	A	530	GLN	0	-0.031	-0.036	11.409	-0.116	-0.116	0.000	0.000	0.000	0.000
383	A	531	GLY	0	0.035	0.014	14.722	0.103	0.103	0.000	0.000	0.000	0.000
384	A	532	GLU	-1	-0.830	-0.905	9.760	-30.611	-30.611	0.000	0.000	0.000	0.000
385	A	533	ARG	1	0.756	0.852	13.335	16.724	16.724	0.000	0.000	0.000	0.000
386	A	534	THR	0	-0.053	-0.024	15.867	-0.535	-0.535	0.000	0.000	0.000	0.000
387	A	535	ASP	-1	-0.805	-0.923	16.733	-18.391	-18.391	0.000	0.000	0.000	0.000
388	A	536	GLU	-1	-0.852	-0.927	18.884	-12.135	-12.135	0.000	0.000	0.000	0.000
389	A	537	LYS	1	0.831	0.897	21.876	13.592	13.592	0.000	0.000	0.000	0.000
390	A	538	GLU	-1	-0.834	-0.886	19.903	-14.024	-14.024	0.000	0.000	0.000	0.000
391	A	539	ILE	0	-0.029	-0.003	22.674	0.083	0.083	0.000	0.000	0.000	0.000
392	A	540	PRO	0	0.003	0.005	24.439	0.346	0.346	0.000	0.000	0.000	0.000
393	A	541	SER	0	-0.014	-0.017	27.525	0.122	0.122	0.000	0.000	0.000	0.000
394	A	542	GLU	-1	-0.919	-0.948	29.361	-10.440	-10.440	0.000	0.000	0.000	0.000
395	A	543	GLN	0	-0.038	-0.047	32.394	-0.053	-0.053	0.000	0.000	0.000	0.000
396	A	544	ASN	0	-0.058	-0.029	34.641	0.149	0.149	0.000	0.000	0.000	0.000
397	A	545	ILE	0	0.031	0.034	27.895	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	546	VAL	0	-0.001	-0.001	31.173	0.051	0.051	0.000	0.000	0.000	0.000
399	A	547	TYR	0	-0.017	-0.033	23.783	-0.138	-0.138	0.000	0.000	0.000	0.000
400	A	548	ARG	1	0.928	0.961	27.312	10.186	10.186	0.000	0.000	0.000	0.000
401	A	549	GLY	0	0.004	0.004	25.776	-0.607	-0.607	0.000	0.000	0.000	0.000
402	A	550	SER	0	-0.032	-0.012	25.709	0.504	0.504	0.000	0.000	0.000	0.000
403	A	551	TRP	0	-0.006	-0.026	26.063	-0.358	-0.358	0.000	0.000	0.000	0.000
404	A	552	TYR	0	-0.016	0.007	22.667	0.090	0.090	0.000	0.000	0.000	0.000
405	A	553	GLY	0	0.017	-0.016	27.100	-0.088	-0.088	0.000	0.000	0.000	0.000
406	A	554	TYR	0	0.009	0.009	30.142	0.157	0.157	0.000	0.000	0.000	0.000
407	A	555	ILE	0	-0.003	-0.008	32.743	-0.050	-0.050	0.000	0.000	0.000	0.000
408	A	556	ALA	0	0.036	0.015	36.227	0.122	0.122	0.000	0.000	0.000	0.000
409	A	557	ASN	0	-0.018	-0.004	39.179	0.168	0.168	0.000	0.000	0.000	0.000
410	A	558	ASP	-1	-0.808	-0.897	41.173	-7.565	-7.565	0.000	0.000	0.000	0.000
411	A	559	LYS	1	0.886	0.938	42.942	6.917	6.917	0.000	0.000	0.000	0.000
412	A	560	SER	0	-0.058	-0.019	44.910	0.100	0.100	0.000	0.000	0.000	0.000
413	A	561	THR	0	0.053	0.023	42.567	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	562	SER	0	-0.028	-0.023	37.154	-0.077	-0.077	0.000	0.000	0.000	0.000
415	A	563	TRP	0	0.015	0.024	33.704	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	564	SER	0	0.003	-0.021	32.110	-0.140	-0.140	0.000	0.000	0.000	0.000
417	A	565	GLY	0	-0.026	0.010	32.046	0.201	0.201	0.000	0.000	0.000	0.000
418	A	566	ASN	0	-0.023	-0.035	27.334	-0.024	-0.024	0.000	0.000	0.000	0.000
419	A	567	ALA	0	-0.006	0.005	24.560	0.271	0.271	0.000	0.000	0.000	0.000
420	A	568	SER	0	-0.001	-0.017	26.661	0.013	0.013	0.000	0.000	0.000	0.000
421	A	569	ASN	0	0.013	-0.001	27.080	-0.038	-0.038	0.000	0.000	0.000	0.000
422	A	570	ALA	0	0.024	0.021	29.034	0.233	0.233	0.000	0.000	0.000	0.000
423	A	571	THR	0	0.001	-0.011	32.674	-0.029	-0.029	0.000	0.000	0.000	0.000
424	A	572	SER	0	-0.017	-0.001	35.295	0.014	0.014	0.000	0.000	0.000	0.000
425	A	573	GLY	0	0.044	0.032	32.860	0.100	0.100	0.000	0.000	0.000	0.000
426	A	574	ASN	0	0.013	0.006	29.930	0.518	0.518	0.000	0.000	0.000	0.000
427	A	575	ARG	1	0.839	0.933	30.408	8.480	8.480	0.000	0.000	0.000	0.000
428	A	576	ALA	0	-0.009	-0.011	28.223	0.233	0.233	0.000	0.000	0.000	0.000
429	A	577	GLU	-1	-0.893	-0.960	30.085	-9.573	-9.573	0.000	0.000	0.000	0.000
430	A	578	PHE	0	0.024	0.005	27.875	-0.046	-0.046	0.000	0.000	0.000	0.000
431	A	579	THR	0	0.017	0.012	31.103	-0.072	-0.072	0.000	0.000	0.000	0.000
432	A	580	VAL	0	-0.011	-0.008	28.404	0.100	0.100	0.000	0.000	0.000	0.000
433	A	581	ASN	0	-0.013	-0.010	31.693	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	582	PHE	0	0.099	0.048	26.399	0.003	0.003	0.000	0.000	0.000	0.000
435	A	583	ALA	0	0.029	0.025	32.063	0.324	0.324	0.000	0.000	0.000	0.000
436	A	584	ASP	-1	-0.842	-0.908	34.486	-8.519	-8.519	0.000	0.000	0.000	0.000
437	A	585	LYS	1	0.781	0.878	31.160	9.479	9.479	0.000	0.000	0.000	0.000
438	A	586	LYS	1	0.906	0.954	33.205	8.641	8.641	0.000	0.000	0.000	0.000
439	A	587	ILE	0	-0.022	-0.009	28.177	-0.233	-0.233	0.000	0.000	0.000	0.000
440	A	588	THR	0	0.036	0.029	32.111	0.158	0.158	0.000	0.000	0.000	0.000
441	A	589	GLY	0	0.023	0.002	32.480	-0.292	-0.292	0.000	0.000	0.000	0.000
442	A	590	THR	0	-0.026	0.019	33.457	0.301	0.301	0.000	0.000	0.000	0.000
443	A	591	LEU	0	-0.003	-0.001	29.437	-0.331	-0.331	0.000	0.000	0.000	0.000
444	A	592	THR	0	0.001	-0.006	33.082	0.392	0.392	0.000	0.000	0.000	0.000
445	A	593	ALA	0	0.006	0.008	33.952	-0.311	-0.311	0.000	0.000	0.000	0.000
446	A	594	ASP	-1	-0.827	-0.935	34.202	-8.744	-8.744	0.000	0.000	0.000	0.000
447	A	595	ASN	0	-0.078	-0.046	35.883	0.307	0.307	0.000	0.000	0.000	0.000
448	A	596	ARG	1	0.835	0.947	38.688	8.231	8.231	0.000	0.000	0.000	0.000
449	A	597	GLN	0	0.006	-0.008	39.760	-0.275	-0.275	0.000	0.000	0.000	0.000
450	A	598	GLU	-1	-0.946	-0.965	41.680	-7.313	-7.313	0.000	0.000	0.000	0.000
451	A	599	ALA	0	0.007	0.001	38.217	-0.193	-0.193	0.000	0.000	0.000	0.000
452	A	600	THR	0	-0.039	-0.017	36.044	0.097	0.097	0.000	0.000	0.000	0.000
453	A	601	PHE	0	0.016	-0.019	33.813	0.038	0.038	0.000	0.000	0.000	0.000
454	A	602	THR	0	0.024	0.033	35.749	-0.118	-0.118	0.000	0.000	0.000	0.000
455	A	603	ILE	0	-0.033	-0.035	30.649	-0.040	-0.040	0.000	0.000	0.000	0.000
456	A	604	ASP	-1	-0.853	-0.923	34.395	-8.489	-8.489	0.000	0.000	0.000	0.000
457	A	605	GLY	0	0.017	-0.002	32.636	0.022	0.022	0.000	0.000	0.000	0.000
458	A	606	ASN	0	-0.023	-0.003	32.581	0.194	0.194	0.000	0.000	0.000	0.000
459	A	607	ILE	0	0.001	0.007	27.452	-0.310	-0.310	0.000	0.000	0.000	0.000
460	A	608	LYS	1	0.854	0.901	27.788	11.446	11.446	0.000	0.000	0.000	0.000
461	A	609	ASP	-1	-0.830	-0.904	24.540	-12.260	-12.260	0.000	0.000	0.000	0.000
462	A	610	ASN	0	0.019	0.010	19.188	0.691	0.691	0.000	0.000	0.000	0.000
463	A	611	GLY	0	0.048	0.008	22.404	-0.550	-0.550	0.000	0.000	0.000	0.000
464	A	612	PHE	0	-0.052	-0.031	24.318	0.511	0.511	0.000	0.000	0.000	0.000
465	A	613	GLU	-1	-0.900	-0.932	27.021	-10.072	-10.072	0.000	0.000	0.000	0.000
466	A	614	GLY	0	0.033	0.016	29.796	0.271	0.271	0.000	0.000	0.000	0.000
467	A	615	THR	0	-0.088	-0.045	33.025	0.014	0.014	0.000	0.000	0.000	0.000
468	A	616	ALA	0	0.019	0.009	32.713	-0.101	-0.101	0.000	0.000	0.000	0.000
469	A	617	LYS	1	0.895	0.963	34.853	8.318	8.318	0.000	0.000	0.000	0.000
470	A	618	THR	0	0.013	0.006	38.261	-0.120	-0.120	0.000	0.000	0.000	0.000
471	A	619	ALA	0	0.074	0.042	40.033	0.071	0.071	0.000	0.000	0.000	0.000
472	A	620	GLU	-1	-0.945	-0.975	43.131	-6.636	-6.636	0.000	0.000	0.000	0.000
473	A	621	SER	0	-0.018	0.001	46.297	0.085	0.085	0.000	0.000	0.000	0.000
474	A	622	GLY	0	-0.028	-0.011	44.131	0.107	0.107	0.000	0.000	0.000	0.000
475	A	623	PHE	0	0.034	0.009	38.696	0.001	0.001	0.000	0.000	0.000	0.000
476	A	624	ASP	-1	-0.858	-0.950	42.342	-6.963	-6.963	0.000	0.000	0.000	0.000
477	A	625	LEU	0	-0.058	-0.013	40.128	-0.142	-0.142	0.000	0.000	0.000	0.000
478	A	626	ASP	-1	-0.837	-0.947	41.489	-7.386	-7.386	0.000	0.000	0.000	0.000
479	A	627	GLN	0	0.027	0.008	44.138	0.073	0.073	0.000	0.000	0.000	0.000
480	A	628	SER	0	-0.017	0.008	45.959	0.148	0.148	0.000	0.000	0.000	0.000
481	A	629	ASN	0	-0.034	-0.002	47.982	0.159	0.159	0.000	0.000	0.000	0.000
482	A	630	THR	0	0.024	0.024	49.913	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	631	THR	0	-0.038	-0.028	52.156	0.122	0.122	0.000	0.000	0.000	0.000
484	A	632	ARG	1	0.974	0.984	52.115	5.836	5.836	0.000	0.000	0.000	0.000
485	A	633	THR	0	-0.059	-0.051	49.481	0.011	0.011	0.000	0.000	0.000	0.000
486	A	634	PRO	0	-0.007	0.024	45.330	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	635	LYS	1	0.840	0.886	45.253	6.729	6.729	0.000	0.000	0.000	0.000
488	A	636	ALA	0	-0.009	0.018	40.515	0.023	0.023	0.000	0.000	0.000	0.000
489	A	637	TYR	0	0.014	0.003	42.669	0.063	0.063	0.000	0.000	0.000	0.000
490	A	638	ILE	0	-0.034	-0.007	36.419	-0.074	-0.074	0.000	0.000	0.000	0.000
491	A	639	THR	0	0.034	0.033	39.902	-0.006	-0.006	0.000	0.000	0.000	0.000
492	A	640	ASP	-1	-0.859	-0.942	38.248	-8.220	-8.220	0.000	0.000	0.000	0.000
493	A	641	ALA	0	0.022	0.022	33.939	-0.104	-0.104	0.000	0.000	0.000	0.000
494	A	642	LYS	1	0.845	0.909	31.818	9.373	9.373	0.000	0.000	0.000	0.000
495	A	643	VAL	0	-0.016	0.008	28.220	-0.368	-0.368	0.000	0.000	0.000	0.000
496	A	644	GLN	0	-0.065	-0.040	25.661	0.003	0.003	0.000	0.000	0.000	0.000
497	A	645	GLY	0	0.064	0.026	23.199	-0.142	-0.142	0.000	0.000	0.000	0.000
498	A	646	GLY	0	-0.012	0.009	21.519	0.159	0.159	0.000	0.000	0.000	0.000
499	A	647	PHE	0	0.001	0.006	21.402	0.167	0.167	0.000	0.000	0.000	0.000
500	A	648	TYR	0	-0.037	-0.046	16.366	-0.403	-0.403	0.000	0.000	0.000	0.000
501	A	649	GLY	0	0.068	0.029	15.138	0.575	0.575	0.000	0.000	0.000	0.000
502	A	650	PRO	0	-0.033	-0.005	15.106	1.115	1.115	0.000	0.000	0.000	0.000
503	A	651	LYS	1	0.876	0.916	17.522	13.673	13.673	0.000	0.000	0.000	0.000
504	A	652	ALA	0	0.034	0.030	20.498	0.739	0.739	0.000	0.000	0.000	0.000
505	A	653	GLU	-1	-0.896	-0.940	18.596	-16.320	-16.320	0.000	0.000	0.000	0.000
506	A	654	GLU	-1	-0.729	-0.860	16.936	-18.241	-18.241	0.000	0.000	0.000	0.000
507	A	655	LEU	0	-0.033	0.000	20.628	-0.095	-0.095	0.000	0.000	0.000	0.000
508	A	656	GLY	0	0.050	0.009	21.796	0.051	0.051	0.000	0.000	0.000	0.000
509	A	657	GLY	0	0.012	0.007	22.664	-0.065	-0.065	0.000	0.000	0.000	0.000
510	A	658	TRP	0	0.013	0.009	21.524	0.086	0.086	0.000	0.000	0.000	0.000
511	A	659	PHE	0	-0.025	-0.027	25.867	0.175	0.175	0.000	0.000	0.000	0.000
512	A	660	ALA	0	0.032	0.017	29.232	-0.125	-0.125	0.000	0.000	0.000	0.000
513	A	661	TYR	0	-0.066	-0.039	31.248	0.119	0.119	0.000	0.000	0.000	0.000
514	A	662	PRO	0	0.050	0.031	35.089	-0.056	-0.056	0.000	0.000	0.000	0.000
515	A	663	GLY	0	0.066	0.021	33.284	-0.029	-0.029	0.000	0.000	0.000	0.000
516	A	664	ASP	-1	-0.814	-0.911	33.444	-8.957	-8.957	0.000	0.000	0.000	0.000
517	A	665	LYS	1	0.750	0.898	27.492	11.397	11.397	0.000	0.000	0.000	0.000
518	A	666	GLN	0	0.022	-0.011	32.811	-0.107	-0.107	0.000	0.000	0.000	0.000
519	A	667	THR	0	-0.010	0.011	36.057	0.242	0.242	0.000	0.000	0.000	0.000
520	A	668	LYS	1	0.896	0.929	39.318	7.917	7.917	0.000	0.000	0.000	0.000
521	A	669	ASN	0	0.017	0.010	35.169	0.153	0.153	0.000	0.000	0.000	0.000
522	A	670	ALA	0	0.018	0.026	39.662	0.099	0.099	0.000	0.000	0.000	0.000
523	A	671	THR	0	0.044	0.011	41.734	-0.067	-0.067	0.000	0.000	0.000	0.000
524	A	672	ASN	0	0.019	-0.012	38.145	0.165	0.165	0.000	0.000	0.000	0.000
525	A	673	ALA	0	0.009	0.022	42.304	0.013	0.013	0.000	0.000	0.000	0.000
526	A	674	SER	0	-0.016	-0.005	45.604	0.123	0.123	0.000	0.000	0.000	0.000
527	A	675	GLY	0	-0.009	-0.002	43.627	0.067	0.067	0.000	0.000	0.000	0.000
528	A	676	ASN	0	-0.092	-0.044	42.291	-0.098	-0.098	0.000	0.000	0.000	0.000
529	A	677	SER	0	0.012	-0.001	40.888	0.161	0.161	0.000	0.000	0.000	0.000
530	A	678	SER	0	-0.003	0.000	36.415	-0.119	-0.119	0.000	0.000	0.000	0.000
531	A	679	ALA	0	-0.002	-0.005	34.286	0.065	0.065	0.000	0.000	0.000	0.000
532	A	680	THR	0	-0.029	-0.019	28.370	-0.082	-0.082	0.000	0.000	0.000	0.000
533	A	681	VAL	0	-0.002	0.011	28.126	0.060	0.060	0.000	0.000	0.000	0.000
534	A	682	VAL	0	-0.031	-0.011	22.737	-0.208	-0.208	0.000	0.000	0.000	0.000
535	A	683	PHE	0	0.030	0.003	24.522	0.223	0.223	0.000	0.000	0.000	0.000
536	A	684	GLY	0	0.018	-0.003	21.945	-0.532	-0.532	0.000	0.000	0.000	0.000
537	A	685	ALA	0	-0.043	-0.022	22.916	0.401	0.401	0.000	0.000	0.000	0.000
538	A	686	LYS	1	0.900	0.949	20.138	14.716	14.716	0.000	0.000	0.000	0.000
539	A	687	ARG	1	0.882	0.939	23.435	13.480	13.480	0.000	0.000	0.000	0.000
540	A	688	GLN	-1	-0.949	-0.969	25.653	-11.378	-11.378	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLN)