FMO DATABASE

FMODB ID: KQQK3

Calculation Name: 6B9Q-1-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6B9Q

Chain ID: 1

ChEMBL ID:

UniProt ID: P36310

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	551
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10789588.002295
FMO2-HF: Nuclear repulsion	10571336.252625
FMO2-HF: Total energy	-218251.74967
FMO2-MP2: Total energy	-218889.550668

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:GLY)

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

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.
-88.399	-87.584	-0.015	-0.375	-0.425	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.898

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	39	GLY	0	0.023	0.019	3.837	3.245	4.112	-0.014	-0.371	-0.482	-0.001
227	A	263	GLU	-1	-0.931	-0.982	5.114	-52.350	-52.402	-0.001	-0.004	0.057	0.000
4	A	40	VAL	0	0.026	0.004	7.324	0.753	0.753	0.000	0.000	0.000	0.000
5	A	41	GLY	0	-0.017	-0.009	10.193	-0.188	-0.188	0.000	0.000	0.000	0.000
6	A	42	VAL	0	-0.045	-0.016	5.064	0.510	0.510	0.000	0.000	0.000	0.000
7	A	43	SER	0	-0.044	-0.036	8.373	0.277	0.277	0.000	0.000	0.000	0.000
8	A	44	THR	0	0.016	0.003	6.493	-1.584	-1.584	0.000	0.000	0.000	0.000
9	A	45	GLY	0	0.027	0.014	7.773	-1.079	-1.079	0.000	0.000	0.000	0.000
10	A	46	SER	0	-0.036	-0.011	9.969	1.272	1.272	0.000	0.000	0.000	0.000
11	A	47	TYR	0	-0.003	-0.020	12.842	0.563	0.563	0.000	0.000	0.000	0.000
12	A	48	ASP	-1	-0.815	-0.920	16.610	-15.550	-15.550	0.000	0.000	0.000	0.000
13	A	49	ASN	0	-0.042	-0.029	18.947	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.009	0.013	22.317	0.752	0.752	0.000	0.000	0.000	0.000
15	A	51	THR	0	-0.006	-0.026	23.820	-0.543	-0.543	0.000	0.000	0.000	0.000
16	A	52	HIS	0	-0.044	-0.004	21.611	0.702	0.702	0.000	0.000	0.000	0.000
17	A	53	TYR	0	0.014	-0.006	26.488	0.228	0.228	0.000	0.000	0.000	0.000
18	A	54	LYS	1	0.873	0.936	26.289	11.547	11.547	0.000	0.000	0.000	0.000
19	A	55	PHE	0	0.014	0.005	30.051	0.111	0.111	0.000	0.000	0.000	0.000
20	A	56	LEU	0	-0.039	-0.036	30.192	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	57	GLY	0	0.033	0.018	33.711	0.045	0.045	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.865	-0.930	37.408	-7.892	-7.892	0.000	0.000	0.000	0.000
23	A	59	GLY	0	0.018	0.007	39.888	0.024	0.024	0.000	0.000	0.000	0.000
24	A	60	TRP	0	0.011	0.012	35.520	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	61	VAL	0	0.001	-0.003	32.280	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.876	-0.931	26.413	-11.923	-11.923	0.000	0.000	0.000	0.000
27	A	63	ILE	0	-0.009	-0.010	29.006	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	64	THR	0	-0.007	-0.004	22.230	-0.239	-0.239	0.000	0.000	0.000	0.000
29	A	65	ALA	0	0.045	0.033	24.913	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	66	TYR	0	0.004	0.002	17.610	-0.724	-0.724	0.000	0.000	0.000	0.000
31	A	67	SER	0	-0.050	-0.030	21.180	0.574	0.574	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.002	-0.016	17.857	-1.173	-1.173	0.000	0.000	0.000	0.000
33	A	69	ARG	1	0.777	0.888	20.385	13.646	13.646	0.000	0.000	0.000	0.000
34	A	70	MET	0	0.013	0.021	20.096	-0.526	-0.526	0.000	0.000	0.000	0.000
35	A	71	VAL	0	-0.003	-0.011	20.852	0.917	0.917	0.000	0.000	0.000	0.000
36	A	72	HIS	0	-0.040	-0.026	21.831	-0.841	-0.841	0.000	0.000	0.000	0.000
37	A	73	LEU	0	0.020	0.001	21.967	0.441	0.441	0.000	0.000	0.000	0.000
38	A	74	ASN	0	0.013	0.005	24.921	-0.343	-0.343	0.000	0.000	0.000	0.000
39	A	75	MET	0	0.035	0.033	27.167	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	76	PRO	0	0.006	0.026	27.495	0.363	0.363	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.964	0.968	30.399	9.058	9.058	0.000	0.000	0.000	0.000
42	A	78	SER	0	-0.010	-0.007	34.047	0.213	0.213	0.000	0.000	0.000	0.000
43	A	79	GLU	-1	-0.754	-0.883	29.533	-11.271	-11.271	0.000	0.000	0.000	0.000
44	A	80	ASN	0	-0.010	0.003	32.045	-0.206	-0.206	0.000	0.000	0.000	0.000
45	A	81	TYR	0	0.022	-0.022	29.849	0.039	0.039	0.000	0.000	0.000	0.000
46	A	82	CYS	0	-0.049	-0.012	35.837	0.265	0.265	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.892	0.949	39.215	7.063	7.063	0.000	0.000	0.000	0.000
48	A	84	VAL	0	-0.027	-0.019	41.175	0.133	0.133	0.000	0.000	0.000	0.000
49	A	85	ARG	1	0.830	0.898	43.815	6.434	6.434	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.022	-0.003	45.461	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	87	HIS	0	0.006	-0.033	48.117	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	88	ASN	0	-0.045	-0.012	51.014	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	89	THR	0	0.021	0.012	53.950	0.126	0.126	0.000	0.000	0.000	0.000
54	A	90	ASN	0	-0.040	-0.026	56.682	0.027	0.027	0.000	0.000	0.000	0.000
55	A	91	ASP	-1	-0.840	-0.917	54.090	-5.898	-5.898	0.000	0.000	0.000	0.000
56	A	92	THR	0	-0.051	-0.065	55.782	0.050	0.050	0.000	0.000	0.000	0.000
57	A	93	GLY	0	0.014	0.023	58.426	0.073	0.073	0.000	0.000	0.000	0.000
58	A	94	THR	0	-0.078	-0.031	61.016	0.156	0.156	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.034	0.011	62.099	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	96	SER	0	-0.043	-0.025	63.021	0.006	0.006	0.000	0.000	0.000	0.000
61	A	97	HIS	0	-0.022	-0.009	58.362	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	98	MET	0	-0.006	0.006	57.280	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	99	ALA	0	-0.014	-0.004	55.172	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	100	MET	0	-0.069	-0.018	52.726	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	101	ASP	-1	-0.729	-0.846	52.787	-6.154	-6.154	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.872	-0.919	47.673	-6.782	-6.782	0.000	0.000	0.000	0.000
67	A	103	ALA	0	-0.048	-0.015	47.879	-0.188	-0.188	0.000	0.000	0.000	0.000
68	A	104	HIS	1	0.809	0.888	42.433	7.324	7.324	0.000	0.000	0.000	0.000
69	A	105	GLU	-1	-0.781	-0.877	44.763	-6.935	-6.935	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.008	0.007	39.845	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	107	ILE	0	-0.013	0.006	36.336	0.134	0.134	0.000	0.000	0.000	0.000
72	A	108	TRP	0	-0.026	-0.009	33.290	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	109	THR	0	-0.015	-0.032	31.368	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	110	PRO	0	-0.019	0.000	29.688	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	111	TRP	0	-0.026	-0.027	22.469	-0.617	-0.617	0.000	0.000	0.000	0.000
76	A	112	SER	0	-0.018	-0.014	26.317	0.525	0.525	0.000	0.000	0.000	0.000
77	A	113	LEU	0	0.000	0.013	25.297	-0.582	-0.582	0.000	0.000	0.000	0.000
78	A	114	VAL	0	-0.024	-0.015	21.219	0.223	0.223	0.000	0.000	0.000	0.000
79	A	115	ASP	-1	-0.782	-0.901	24.288	-11.197	-11.197	0.000	0.000	0.000	0.000
80	A	116	ALA	0	0.019	-0.001	23.996	0.225	0.225	0.000	0.000	0.000	0.000
81	A	117	ASN	0	-0.013	-0.001	26.151	0.218	0.218	0.000	0.000	0.000	0.000
82	A	118	ALA	0	0.078	0.017	29.478	0.390	0.390	0.000	0.000	0.000	0.000
83	A	119	TRP	0	-0.018	0.002	30.404	-0.479	-0.479	0.000	0.000	0.000	0.000
84	A	120	GLY	0	0.022	0.012	31.196	-0.238	-0.238	0.000	0.000	0.000	0.000
85	A	121	VAL	0	-0.040	-0.011	25.817	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	122	TRP	0	-0.061	-0.018	22.121	-0.674	-0.674	0.000	0.000	0.000	0.000
87	A	123	PHE	0	0.033	0.030	27.506	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	124	GLN	0	-0.007	0.026	30.276	0.122	0.122	0.000	0.000	0.000	0.000
89	A	125	PRO	0	0.031	-0.007	32.085	0.131	0.131	0.000	0.000	0.000	0.000
90	A	126	SER	0	0.049	0.023	33.595	0.202	0.202	0.000	0.000	0.000	0.000
91	A	127	ASP	-1	-0.782	-0.879	30.241	-10.418	-10.418	0.000	0.000	0.000	0.000
92	A	128	TRP	0	-0.011	0.004	33.898	0.013	0.013	0.000	0.000	0.000	0.000
93	A	129	GLN	0	-0.045	-0.023	36.252	0.072	0.072	0.000	0.000	0.000	0.000
94	A	130	TYR	0	-0.011	-0.004	34.865	0.178	0.178	0.000	0.000	0.000	0.000
95	A	131	ILE	0	0.054	0.012	32.769	0.176	0.176	0.000	0.000	0.000	0.000
96	A	132	SER	0	-0.022	-0.024	37.392	0.215	0.215	0.000	0.000	0.000	0.000
97	A	133	ASN	0	-0.032	0.001	40.638	0.292	0.292	0.000	0.000	0.000	0.000
98	A	134	ASN	0	-0.013	-0.010	39.786	0.371	0.371	0.000	0.000	0.000	0.000
99	A	135	MET	0	-0.001	0.017	35.100	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	136	ILE	0	-0.010	0.000	40.783	0.147	0.147	0.000	0.000	0.000	0.000
101	A	137	HIS	0	-0.076	-0.038	38.718	0.046	0.046	0.000	0.000	0.000	0.000
102	A	138	ILE	0	0.048	0.022	33.140	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	139	ASN	0	0.034	0.017	34.026	0.121	0.121	0.000	0.000	0.000	0.000
104	A	140	LEU	0	0.018	0.022	29.311	-0.243	-0.243	0.000	0.000	0.000	0.000
105	A	141	HIS	0	-0.022	-0.007	25.697	0.610	0.610	0.000	0.000	0.000	0.000
106	A	142	SER	0	-0.043	-0.042	23.263	-0.277	-0.277	0.000	0.000	0.000	0.000
107	A	143	LEU	0	-0.001	0.006	22.037	0.269	0.269	0.000	0.000	0.000	0.000
108	A	144	ASP	-1	-0.770	-0.841	16.849	-17.417	-17.417	0.000	0.000	0.000	0.000
109	A	145	GLN	0	0.013	-0.021	17.267	0.946	0.946	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.873	-0.925	12.217	-25.906	-25.906	0.000	0.000	0.000	0.000
111	A	147	LEU	0	-0.009	-0.008	13.430	1.483	1.483	0.000	0.000	0.000	0.000
112	A	148	PHE	0	0.039	0.018	10.617	-2.004	-2.004	0.000	0.000	0.000	0.000
113	A	149	ASN	0	-0.014	0.009	11.215	1.264	1.264	0.000	0.000	0.000	0.000
114	A	150	VAL	0	0.045	0.029	12.953	2.120	2.120	0.000	0.000	0.000	0.000
115	A	151	VAL	0	-0.001	-0.010	14.510	-0.847	-0.847	0.000	0.000	0.000	0.000
116	A	152	ILE	0	0.017	0.014	17.026	1.067	1.067	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.805	0.904	19.817	13.773	13.773	0.000	0.000	0.000	0.000
118	A	154	THR	0	0.018	0.017	22.876	0.434	0.434	0.000	0.000	0.000	0.000
119	A	155	VAL	0	-0.058	-0.042	26.131	0.063	0.063	0.000	0.000	0.000	0.000
120	A	156	THR	0	-0.007	0.003	29.714	0.224	0.224	0.000	0.000	0.000	0.000
121	A	157	GLU	-1	-0.867	-0.947	32.550	-8.248	-8.248	0.000	0.000	0.000	0.000
122	A	158	GLN	0	-0.028	0.002	34.961	0.038	0.038	0.000	0.000	0.000	0.000
123	A	159	ASN	0	0.019	-0.004	38.240	0.029	0.029	0.000	0.000	0.000	0.000
124	A	160	THR	0	0.018	-0.005	41.114	0.177	0.177	0.000	0.000	0.000	0.000
125	A	161	GLY	0	-0.022	0.015	43.358	0.183	0.183	0.000	0.000	0.000	0.000
126	A	162	ALA	0	-0.072	-0.048	44.897	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.900	-0.951	43.531	-7.105	-7.105	0.000	0.000	0.000	0.000
128	A	164	ALA	0	-0.031	0.009	39.845	-0.111	-0.111	0.000	0.000	0.000	0.000
129	A	165	ILE	0	-0.018	-0.009	35.294	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.903	0.946	33.156	9.605	9.605	0.000	0.000	0.000	0.000
131	A	167	VAL	0	-0.002	0.003	29.784	-0.166	-0.166	0.000	0.000	0.000	0.000
132	A	168	TYR	0	0.036	0.007	26.740	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	169	ASN	0	0.004	0.005	24.580	-0.270	-0.270	0.000	0.000	0.000	0.000
134	A	170	ASN	0	0.018	-0.005	19.061	0.307	0.307	0.000	0.000	0.000	0.000
135	A	171	ASP	-1	-0.759	-0.865	20.403	-13.504	-13.504	0.000	0.000	0.000	0.000
136	A	172	LEU	0	-0.037	-0.035	15.630	-0.661	-0.661	0.000	0.000	0.000	0.000
137	A	173	THR	0	-0.013	-0.002	15.260	-1.228	-1.228	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.050	0.044	17.412	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	175	ALA	0	0.003	-0.013	16.784	-1.181	-1.181	0.000	0.000	0.000	0.000
140	A	176	MET	0	-0.043	-0.004	16.636	1.497	1.497	0.000	0.000	0.000	0.000
141	A	177	MET	0	-0.030	-0.011	17.433	-0.781	-0.781	0.000	0.000	0.000	0.000
142	A	178	VAL	0	0.019	0.000	16.196	0.412	0.412	0.000	0.000	0.000	0.000
143	A	179	ALA	0	0.021	0.010	18.524	-0.435	-0.435	0.000	0.000	0.000	0.000
144	A	180	LEU	0	-0.002	0.002	19.327	0.080	0.080	0.000	0.000	0.000	0.000
145	A	181	ASP	-1	-0.773	-0.881	21.721	-11.308	-11.308	0.000	0.000	0.000	0.000
146	A	182	SER	0	-0.056	-0.034	22.165	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	183	ASN	0	-0.018	-0.010	24.549	0.005	0.005	0.000	0.000	0.000	0.000
148	A	184	ASN	0	-0.079	-0.042	28.112	0.526	0.526	0.000	0.000	0.000	0.000
149	A	185	ILE	0	0.006	0.002	28.688	0.367	0.367	0.000	0.000	0.000	0.000
150	A	186	LEU	0	-0.040	-0.013	28.091	0.321	0.321	0.000	0.000	0.000	0.000
151	A	187	PRO	0	-0.015	-0.008	31.897	0.046	0.046	0.000	0.000	0.000	0.000
152	A	188	TYR	0	0.014	0.015	29.944	-0.370	-0.370	0.000	0.000	0.000	0.000
153	A	189	THR	0	-0.031	-0.025	32.096	0.424	0.424	0.000	0.000	0.000	0.000
154	A	190	PRO	0	0.016	0.016	32.092	-0.371	-0.371	0.000	0.000	0.000	0.000
155	A	191	ALA	0	0.038	0.018	30.671	0.225	0.225	0.000	0.000	0.000	0.000
156	A	192	ILE	0	-0.056	-0.017	32.686	0.219	0.219	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.850	-0.913	34.642	-8.444	-8.444	0.000	0.000	0.000	0.000
158	A	194	ASN	0	-0.063	-0.033	36.490	0.160	0.160	0.000	0.000	0.000	0.000
159	A	195	GLN	0	-0.098	-0.062	35.412	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	196	GLU	-1	-0.812	-0.857	32.303	-9.477	-9.477	0.000	0.000	0.000	0.000
161	A	197	THR	0	0.018	0.018	29.674	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	198	LEU	0	0.024	0.029	23.042	0.077	0.077	0.000	0.000	0.000	0.000
163	A	199	GLY	0	-0.002	-0.009	27.688	0.351	0.351	0.000	0.000	0.000	0.000
164	A	200	PHE	0	-0.005	-0.008	28.509	-0.272	-0.272	0.000	0.000	0.000	0.000
165	A	201	TYR	0	-0.026	-0.006	29.911	0.151	0.151	0.000	0.000	0.000	0.000
166	A	202	PRO	0	0.024	0.014	25.021	-0.145	-0.145	0.000	0.000	0.000	0.000
167	A	203	TRP	0	0.018	0.014	24.688	-0.560	-0.560	0.000	0.000	0.000	0.000
168	A	204	LYS	1	0.883	0.952	26.701	10.024	10.024	0.000	0.000	0.000	0.000
169	A	205	PRO	0	-0.006	0.000	25.157	-0.194	-0.194	0.000	0.000	0.000	0.000
170	A	206	THR	0	-0.014	-0.007	24.771	0.540	0.540	0.000	0.000	0.000	0.000
171	A	207	ILE	0	-0.013	-0.013	25.905	-0.368	-0.368	0.000	0.000	0.000	0.000
172	A	208	PRO	0	-0.009	0.002	24.181	0.105	0.105	0.000	0.000	0.000	0.000
173	A	209	SER	0	-0.020	-0.012	26.858	0.381	0.381	0.000	0.000	0.000	0.000
174	A	210	PRO	0	-0.035	-0.018	29.387	-0.267	-0.267	0.000	0.000	0.000	0.000
175	A	211	TYR	0	0.016	-0.008	29.395	0.274	0.274	0.000	0.000	0.000	0.000
176	A	212	ARG	1	0.769	0.849	31.429	9.290	9.290	0.000	0.000	0.000	0.000
177	A	213	TYR	0	0.039	0.026	34.007	0.015	0.015	0.000	0.000	0.000	0.000
178	A	214	TYR	0	0.037	0.017	37.091	0.178	0.178	0.000	0.000	0.000	0.000
179	A	215	PHE	0	-0.001	-0.008	40.494	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	216	SER	0	-0.002	-0.007	42.994	0.114	0.114	0.000	0.000	0.000	0.000
181	A	217	CYS	0	-0.041	-0.027	46.504	0.021	0.021	0.000	0.000	0.000	0.000
182	A	218	ASP	-1	-0.862	-0.916	49.357	-6.140	-6.140	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.719	0.838	52.358	6.080	6.080	0.000	0.000	0.000	0.000
184	A	220	ASN	0	-0.033	-0.001	53.931	0.050	0.050	0.000	0.000	0.000	0.000
185	A	221	LEU	0	0.029	0.007	56.253	0.013	0.013	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.012	0.014	58.820	0.002	0.002	0.000	0.000	0.000	0.000
187	A	223	VAL	0	-0.010	-0.026	61.609	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	224	THR	0	0.039	0.023	63.457	0.052	0.052	0.000	0.000	0.000	0.000
189	A	225	TYR	0	-0.043	-0.026	64.643	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	226	LYS	1	0.926	0.948	66.235	4.755	4.755	0.000	0.000	0.000	0.000
191	A	227	ASP	-1	-0.980	-0.996	67.325	-4.577	-4.577	0.000	0.000	0.000	0.000
192	A	228	GLU	-1	-0.829	-0.910	68.701	-4.687	-4.687	0.000	0.000	0.000	0.000
193	A	229	ALA	0	-0.009	0.001	70.939	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	230	GLY	0	0.012	-0.008	70.753	0.021	0.021	0.000	0.000	0.000	0.000
195	A	231	THR	0	-0.055	-0.023	67.251	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.007	0.013	61.472	0.012	0.012	0.000	0.000	0.000	0.000
197	A	233	THR	0	-0.051	-0.035	60.592	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	234	ASP	-1	-0.730	-0.832	57.127	-5.772	-5.772	0.000	0.000	0.000	0.000
199	A	235	THR	0	0.015	0.019	57.608	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	236	MET	0	-0.033	-0.022	49.420	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	237	GLY	0	0.035	0.028	53.805	0.051	0.051	0.000	0.000	0.000	0.000
202	A	238	LEU	0	-0.014	-0.016	52.073	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	239	ALA	0	0.009	0.004	47.691	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	240	SER	0	0.044	0.031	49.184	0.099	0.099	0.000	0.000	0.000	0.000
205	A	241	GLY	0	0.007	0.006	48.290	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	242	LEU	0	-0.026	-0.006	48.412	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	243	ASN	0	-0.006	-0.011	46.382	-0.114	-0.114	0.000	0.000	0.000	0.000
208	A	244	SER	0	-0.043	-0.027	44.543	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	245	GLN	0	0.012	0.008	39.347	-0.190	-0.190	0.000	0.000	0.000	0.000
210	A	246	PHE	0	-0.031	-0.028	36.092	0.009	0.009	0.000	0.000	0.000	0.000
211	A	247	PHE	0	0.035	0.025	32.924	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	248	THR	0	0.004	0.013	30.713	0.016	0.016	0.000	0.000	0.000	0.000
213	A	249	ILE	0	0.010	0.008	25.612	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	250	GLU	-1	-0.772	-0.873	26.264	-11.679	-11.679	0.000	0.000	0.000	0.000
215	A	251	ASN	0	-0.052	-0.030	27.404	0.006	0.006	0.000	0.000	0.000	0.000
216	A	252	THR	0	-0.028	-0.017	28.983	0.224	0.224	0.000	0.000	0.000	0.000
217	A	253	GLN	0	0.020	0.000	24.138	0.059	0.059	0.000	0.000	0.000	0.000
218	A	254	ARG	1	0.943	0.976	17.326	16.478	16.478	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.006	0.008	19.899	-0.242	-0.242	0.000	0.000	0.000	0.000
220	A	256	ASN	0	-0.064	-0.022	14.761	-1.095	-1.095	0.000	0.000	0.000	0.000
221	A	257	LEU	0	-0.016	-0.019	15.571	0.948	0.948	0.000	0.000	0.000	0.000
222	A	258	LEU	0	0.013	0.014	11.404	-1.218	-1.218	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.888	0.927	11.770	21.988	21.988	0.000	0.000	0.000	0.000
224	A	260	THR	0	-0.017	-0.030	12.000	-1.147	-1.147	0.000	0.000	0.000	0.000
225	A	261	GLY	0	-0.071	-0.020	8.600	-0.474	-0.474	0.000	0.000	0.000	0.000
226	A	262	ASP	-1	-0.812	-0.887	7.038	-37.698	-37.698	0.000	0.000	0.000	0.000
228	A	264	TYR	0	-0.036	-0.018	9.318	0.120	0.120	0.000	0.000	0.000	0.000
229	A	265	ALA	0	0.012	0.007	10.563	0.958	0.958	0.000	0.000	0.000	0.000
230	A	266	THR	0	-0.043	-0.019	12.353	0.780	0.780	0.000	0.000	0.000	0.000
231	A	267	GLY	0	-0.003	-0.005	15.833	-0.391	-0.391	0.000	0.000	0.000	0.000
232	A	268	THR	0	-0.058	-0.056	16.836	0.478	0.478	0.000	0.000	0.000	0.000
233	A	269	TYR	0	-0.028	-0.021	19.606	0.354	0.354	0.000	0.000	0.000	0.000
234	A	270	TYR	0	0.004	-0.023	21.964	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	271	PHE	0	-0.001	-0.008	25.936	0.158	0.158	0.000	0.000	0.000	0.000
236	A	272	ASP	-1	-0.864	-0.927	29.304	-9.138	-9.138	0.000	0.000	0.000	0.000
237	A	273	THR	0	-0.004	-0.024	32.675	0.040	0.040	0.000	0.000	0.000	0.000
238	A	274	GLU	-1	-0.831	-0.892	35.057	-8.089	-8.089	0.000	0.000	0.000	0.000
239	A	275	PRO	0	-0.047	-0.017	37.359	-0.127	-0.127	0.000	0.000	0.000	0.000
240	A	276	ILE	0	0.020	0.019	37.586	0.313	0.313	0.000	0.000	0.000	0.000
241	A	277	ARG	1	0.933	0.947	39.995	7.137	7.137	0.000	0.000	0.000	0.000
242	A	278	LEU	0	0.020	0.002	37.912	0.033	0.033	0.000	0.000	0.000	0.000
243	A	279	THR	0	0.036	0.026	42.458	0.098	0.098	0.000	0.000	0.000	0.000
244	A	280	HIS	0	-0.029	-0.013	46.252	0.106	0.106	0.000	0.000	0.000	0.000
245	A	281	THR	0	-0.076	-0.064	49.041	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	282	TRP	0	0.060	0.012	52.379	0.044	0.044	0.000	0.000	0.000	0.000
247	A	283	GLN	0	-0.054	-0.029	55.785	0.003	0.003	0.000	0.000	0.000	0.000
248	A	284	THR	0	0.073	0.031	57.941	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	285	ASN	0	0.057	0.017	59.843	0.043	0.043	0.000	0.000	0.000	0.000
250	A	286	ARG	1	0.918	0.953	61.757	4.770	4.770	0.000	0.000	0.000	0.000
251	A	287	HIS	0	0.008	0.001	61.268	0.025	0.025	0.000	0.000	0.000	0.000
252	A	288	LEU	0	0.007	0.030	58.754	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	289	GLY	0	0.042	0.021	62.520	0.097	0.097	0.000	0.000	0.000	0.000
254	A	290	GLN	0	-0.004	0.011	64.402	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	291	PRO	0	0.047	0.020	66.544	0.052	0.052	0.000	0.000	0.000	0.000
256	A	292	PRO	0	-0.043	-0.028	69.372	0.036	0.036	0.000	0.000	0.000	0.000
257	A	293	GLN	0	0.005	0.015	73.198	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	294	ILE	0	-0.021	-0.018	74.469	0.036	0.036	0.000	0.000	0.000	0.000
259	A	295	THR	0	-0.027	-0.028	77.085	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	296	GLU	-1	-0.945	-0.966	80.011	-3.881	-3.881	0.000	0.000	0.000	0.000
261	A	297	LEU	0	-0.017	-0.014	75.414	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	298	PRO	0	-0.010	0.006	75.637	0.055	0.055	0.000	0.000	0.000	0.000
263	A	299	SER	0	0.021	0.002	78.829	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	300	SER	0	-0.013	-0.016	78.738	0.035	0.035	0.000	0.000	0.000	0.000
265	A	301	ASP	-1	-0.885	-0.936	73.759	-4.411	-4.411	0.000	0.000	0.000	0.000
266	A	302	THR	0	-0.048	-0.022	74.649	-0.043	-0.043	0.000	0.000	0.000	0.000
267	A	303	ALA	0	-0.047	-0.006	77.163	0.013	0.013	0.000	0.000	0.000	0.000
268	A	304	ASN	0	-0.002	-0.012	75.281	-0.103	-0.103	0.000	0.000	0.000	0.000
269	A	305	ALA	0	0.034	0.020	75.578	0.052	0.052	0.000	0.000	0.000	0.000
270	A	306	THR	0	0.018	0.013	77.449	0.001	0.001	0.000	0.000	0.000	0.000
271	A	307	LEU	0	-0.009	-0.001	74.610	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	308	THR	0	0.058	0.026	78.855	0.054	0.054	0.000	0.000	0.000	0.000
273	A	309	ALA	0	0.030	0.015	80.425	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	310	ARG	1	0.892	0.934	79.843	3.961	3.961	0.000	0.000	0.000	0.000
275	A	311	GLY	0	0.079	0.045	81.081	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	312	TYR	0	-0.051	-0.021	83.619	0.028	0.028	0.000	0.000	0.000	0.000
277	A	313	ARG	1	0.782	0.900	76.306	4.188	4.188	0.000	0.000	0.000	0.000
278	A	314	SER	0	0.044	0.021	78.203	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	315	GLY	0	0.015	-0.009	74.658	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	316	LEU	0	0.025	0.019	70.569	0.039	0.039	0.000	0.000	0.000	0.000
281	A	317	THR	0	-0.014	-0.034	72.784	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	318	GLN	0	0.028	0.012	68.805	0.008	0.008	0.000	0.000	0.000	0.000
283	A	319	ILE	0	-0.058	-0.012	73.884	0.016	0.016	0.000	0.000	0.000	0.000
284	A	320	GLN	0	0.046	0.024	76.614	0.072	0.072	0.000	0.000	0.000	0.000
285	A	321	GLY	0	0.009	-0.006	79.753	0.004	0.004	0.000	0.000	0.000	0.000
286	A	322	ARG	1	0.886	0.952	76.132	4.246	4.246	0.000	0.000	0.000	0.000
287	A	323	ASN	0	0.005	0.000	81.669	-0.076	-0.076	0.000	0.000	0.000	0.000
288	A	324	ASP	-1	-0.815	-0.921	79.791	-3.973	-3.973	0.000	0.000	0.000	0.000
289	A	325	VAL	0	0.000	0.023	75.171	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	326	THR	0	-0.005	-0.018	75.347	0.008	0.008	0.000	0.000	0.000	0.000
291	A	327	GLU	-1	-0.739	-0.851	69.099	-4.722	-4.722	0.000	0.000	0.000	0.000
292	A	328	ALA	0	-0.030	-0.013	70.080	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	329	THR	0	-0.009	0.005	70.634	0.002	0.002	0.000	0.000	0.000	0.000
294	A	330	ARG	1	0.793	0.910	69.136	4.746	4.746	0.000	0.000	0.000	0.000
295	A	331	VAL	0	0.002	-0.002	67.462	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	332	ARG	1	0.810	0.892	63.831	4.906	4.906	0.000	0.000	0.000	0.000
297	A	333	PRO	0	-0.011	-0.007	60.649	0.018	0.018	0.000	0.000	0.000	0.000
298	A	334	ALA	0	0.014	0.009	58.551	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	335	GLN	0	-0.043	-0.011	60.027	0.063	0.063	0.000	0.000	0.000	0.000
300	A	336	VAL	0	0.033	0.018	55.824	-0.080	-0.080	0.000	0.000	0.000	0.000
301	A	337	GLY	0	0.059	0.033	55.510	0.068	0.068	0.000	0.000	0.000	0.000
302	A	338	PHE	0	-0.025	-0.032	53.244	0.090	0.090	0.000	0.000	0.000	0.000
303	A	339	CYS	0	-0.011	0.000	57.925	-0.046	-0.046	0.000	0.000	0.000	0.000
304	A	340	GLN	0	0.060	0.042	53.703	-0.090	-0.090	0.000	0.000	0.000	0.000
305	A	341	PRO	0	0.011	0.011	57.789	0.045	0.045	0.000	0.000	0.000	0.000
306	A	342	HIS	0	-0.038	-0.018	56.872	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	343	ASP	-1	-0.878	-0.947	56.094	-5.693	-5.693	0.000	0.000	0.000	0.000
308	A	344	ASN	0	-0.036	-0.002	56.349	0.055	0.055	0.000	0.000	0.000	0.000
309	A	345	PHE	0	0.010	-0.016	53.941	-0.129	-0.129	0.000	0.000	0.000	0.000
310	A	346	GLU	-1	-0.931	-0.951	54.752	-5.725	-5.725	0.000	0.000	0.000	0.000
311	A	347	THR	0	0.005	-0.007	54.911	-0.119	-0.119	0.000	0.000	0.000	0.000
312	A	348	SER	0	0.007	0.007	52.356	0.060	0.060	0.000	0.000	0.000	0.000
313	A	349	ARG	1	0.890	0.932	51.990	5.956	5.956	0.000	0.000	0.000	0.000
314	A	350	ALA	0	0.004	-0.003	49.122	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	351	GLY	0	0.049	0.040	50.879	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	352	PRO	0	-0.012	-0.018	53.380	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	353	PHE	0	0.008	-0.002	50.378	-0.114	-0.114	0.000	0.000	0.000	0.000
318	A	354	LYS	1	0.895	0.973	51.821	6.270	6.270	0.000	0.000	0.000	0.000
319	A	355	VAL	0	0.003	0.015	50.854	-0.156	-0.156	0.000	0.000	0.000	0.000
320	A	356	PRO	0	-0.021	-0.029	47.453	0.020	0.020	0.000	0.000	0.000	0.000
321	A	357	VAL	0	-0.006	0.008	49.736	0.105	0.105	0.000	0.000	0.000	0.000
322	A	358	VAL	0	-0.034	-0.025	49.252	-0.142	-0.142	0.000	0.000	0.000	0.000
323	A	359	PRO	0	-0.021	-0.008	46.291	0.112	0.112	0.000	0.000	0.000	0.000
324	A	360	ALA	0	-0.044	-0.019	49.572	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	361	ASP	-1	-0.851	-0.944	52.318	-5.828	-5.828	0.000	0.000	0.000	0.000
326	A	362	ILE	0	-0.048	0.003	52.533	0.071	0.071	0.000	0.000	0.000	0.000
327	A	363	THR	0	0.000	0.018	56.154	0.059	0.059	0.000	0.000	0.000	0.000
328	A	364	GLN	0	0.007	-0.025	59.511	0.032	0.032	0.000	0.000	0.000	0.000
329	A	365	GLY	0	-0.009	0.008	62.019	0.070	0.070	0.000	0.000	0.000	0.000
330	A	366	LEU	0	-0.069	-0.038	59.184	0.012	0.012	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.773	-0.861	58.870	-5.424	-5.424	0.000	0.000	0.000	0.000
332	A	368	HIS	1	0.849	0.912	53.611	5.904	5.904	0.000	0.000	0.000	0.000
333	A	369	ASP	-1	-0.856	-0.920	54.269	-5.996	-5.996	0.000	0.000	0.000	0.000
334	A	370	ALA	0	-0.027	-0.020	54.942	-0.056	-0.056	0.000	0.000	0.000	0.000
335	A	371	ASN	0	-0.027	-0.019	54.801	0.006	0.006	0.000	0.000	0.000	0.000
336	A	372	GLY	0	0.050	0.036	51.438	-0.105	-0.105	0.000	0.000	0.000	0.000
337	A	373	SER	0	-0.038	-0.025	49.639	-0.114	-0.114	0.000	0.000	0.000	0.000
338	A	374	LEU	0	0.020	0.025	43.465	0.004	0.004	0.000	0.000	0.000	0.000
339	A	375	ARG	1	0.931	0.956	47.081	6.450	6.450	0.000	0.000	0.000	0.000
340	A	376	TYR	0	0.049	0.028	40.112	-0.108	-0.108	0.000	0.000	0.000	0.000
341	A	377	THR	0	-0.055	-0.051	42.777	0.232	0.232	0.000	0.000	0.000	0.000
342	A	378	TYR	0	-0.021	-0.017	38.731	-0.183	-0.183	0.000	0.000	0.000	0.000
343	A	379	ASP	-1	-0.778	-0.896	35.965	-8.911	-8.911	0.000	0.000	0.000	0.000
344	A	380	LYS	1	0.827	0.896	37.775	7.731	7.731	0.000	0.000	0.000	0.000
345	A	381	GLN	0	0.013	0.033	30.330	-0.508	-0.508	0.000	0.000	0.000	0.000
346	A	382	HIS	1	0.821	0.880	31.413	9.592	9.592	0.000	0.000	0.000	0.000
347	A	383	GLY	0	0.058	0.036	35.192	0.111	0.111	0.000	0.000	0.000	0.000
348	A	384	GLN	0	-0.021	-0.010	38.118	-0.179	-0.179	0.000	0.000	0.000	0.000
349	A	385	SER	0	0.047	0.043	40.817	-0.065	-0.065	0.000	0.000	0.000	0.000
350	A	386	TRP	0	-0.002	0.004	34.432	0.093	0.093	0.000	0.000	0.000	0.000
351	A	387	ALA	0	0.036	0.025	40.698	0.039	0.039	0.000	0.000	0.000	0.000
352	A	388	SER	0	-0.036	-0.010	43.937	0.158	0.158	0.000	0.000	0.000	0.000
353	A	389	GLN	0	0.041	0.011	45.108	-0.131	-0.131	0.000	0.000	0.000	0.000
354	A	390	ASN	0	0.008	0.021	47.358	0.086	0.086	0.000	0.000	0.000	0.000
355	A	391	ASN	0	0.013	-0.009	44.295	-0.236	-0.236	0.000	0.000	0.000	0.000
356	A	392	LYS	1	0.912	0.965	39.943	7.791	7.791	0.000	0.000	0.000	0.000
357	A	393	ASP	-1	-0.861	-0.900	42.996	-7.107	-7.107	0.000	0.000	0.000	0.000
358	A	394	ARG	1	0.922	0.950	44.073	6.784	6.784	0.000	0.000	0.000	0.000
359	A	395	TYR	0	0.051	0.043	44.632	0.110	0.110	0.000	0.000	0.000	0.000
360	A	396	THR	0	-0.011	-0.016	46.564	0.019	0.019	0.000	0.000	0.000	0.000
361	A	397	TRP	0	0.001	-0.001	43.411	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	398	ASP	-1	-0.793	-0.908	47.252	-6.160	-6.160	0.000	0.000	0.000	0.000
363	A	399	ALA	0	-0.045	-0.015	48.606	-0.095	-0.095	0.000	0.000	0.000	0.000
364	A	400	VAL	0	0.006	0.008	47.031	0.141	0.141	0.000	0.000	0.000	0.000
365	A	401	ASN	0	-0.027	-0.029	47.922	-0.085	-0.085	0.000	0.000	0.000	0.000
366	A	402	TYR	0	0.044	0.011	51.659	0.011	0.011	0.000	0.000	0.000	0.000
367	A	403	ASP	-1	-0.839	-0.858	53.863	-6.001	-6.001	0.000	0.000	0.000	0.000
368	A	404	SER	0	-0.009	-0.053	53.792	0.104	0.104	0.000	0.000	0.000	0.000
369	A	405	GLY	0	0.021	0.034	55.912	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	406	ARG	1	0.741	0.851	57.271	5.575	5.575	0.000	0.000	0.000	0.000
371	A	407	TRP	0	0.061	0.039	60.265	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	408	THR	0	0.022	-0.021	61.469	0.119	0.119	0.000	0.000	0.000	0.000
373	A	409	ASN	0	-0.051	-0.023	64.092	0.103	0.103	0.000	0.000	0.000	0.000
374	A	410	ASN	0	-0.036	-0.017	66.951	0.116	0.116	0.000	0.000	0.000	0.000
375	A	411	CYS	0	-0.040	-0.012	65.157	0.019	0.019	0.000	0.000	0.000	0.000
376	A	412	PHE	0	-0.057	-0.032	67.883	0.044	0.044	0.000	0.000	0.000	0.000
377	A	413	ILE	0	-0.001	0.007	68.389	-0.041	-0.041	0.000	0.000	0.000	0.000
378	A	414	GLN	0	-0.045	-0.020	72.184	0.014	0.014	0.000	0.000	0.000	0.000
379	A	415	SER	0	-0.040	-0.021	75.450	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	416	VAL	0	0.008	0.003	76.518	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	417	PRO	0	0.007	-0.009	79.487	0.012	0.012	0.000	0.000	0.000	0.000
382	A	418	PHE	0	0.005	0.001	76.537	0.001	0.001	0.000	0.000	0.000	0.000
383	A	419	THR	0	-0.012	-0.020	80.578	0.068	0.068	0.000	0.000	0.000	0.000
384	A	420	SER	0	-0.015	-0.004	80.954	-0.062	-0.062	0.000	0.000	0.000	0.000
385	A	421	GLU	-1	-0.941	-0.972	82.308	-3.768	-3.768	0.000	0.000	0.000	0.000
386	A	422	PRO	0	-0.002	0.005	78.888	0.037	0.037	0.000	0.000	0.000	0.000
387	A	423	ASN	0	0.044	0.030	81.967	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	424	ALA	0	0.045	0.013	80.944	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	425	ASN	0	-0.014	-0.011	80.377	-0.071	-0.071	0.000	0.000	0.000	0.000
390	A	426	GLN	0	-0.014	0.002	80.929	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	427	ILE	0	-0.051	-0.027	75.295	-0.048	-0.048	0.000	0.000	0.000	0.000
392	A	428	LEU	0	0.020	0.044	71.514	0.016	0.016	0.000	0.000	0.000	0.000
393	A	429	THR	0	-0.010	-0.031	72.776	-0.055	-0.055	0.000	0.000	0.000	0.000
394	A	430	ASN	0	0.002	-0.013	66.247	0.024	0.024	0.000	0.000	0.000	0.000
395	A	431	ARG	1	0.951	0.976	70.714	4.349	4.349	0.000	0.000	0.000	0.000
396	A	432	ASP	-1	-0.874	-0.923	73.366	-4.399	-4.399	0.000	0.000	0.000	0.000
397	A	433	ASN	0	0.006	0.006	72.902	-0.082	-0.082	0.000	0.000	0.000	0.000
398	A	434	LEU	0	0.033	0.020	68.445	0.053	0.053	0.000	0.000	0.000	0.000
399	A	435	ALA	0	-0.021	-0.026	71.675	-0.019	-0.019	0.000	0.000	0.000	0.000
400	A	436	GLY	0	0.001	0.003	73.665	0.008	0.008	0.000	0.000	0.000	0.000
401	A	437	LYS	1	0.906	0.953	69.682	4.629	4.629	0.000	0.000	0.000	0.000
402	A	438	THR	0	0.039	0.019	72.264	-0.012	-0.012	0.000	0.000	0.000	0.000
403	A	439	ASP	-1	-0.905	-0.955	67.293	-4.735	-4.735	0.000	0.000	0.000	0.000
404	A	440	ILE	0	-0.057	-0.009	65.670	-0.075	-0.075	0.000	0.000	0.000	0.000
405	A	441	HIS	1	0.916	0.942	67.498	4.774	4.774	0.000	0.000	0.000	0.000
406	A	442	PHE	0	0.039	0.007	67.313	-0.079	-0.079	0.000	0.000	0.000	0.000
407	A	443	THR	0	-0.002	-0.011	63.586	-0.058	-0.058	0.000	0.000	0.000	0.000
408	A	444	ASN	0	0.037	0.018	62.536	0.009	0.009	0.000	0.000	0.000	0.000
409	A	445	ALA	0	0.021	0.009	61.800	-0.087	-0.087	0.000	0.000	0.000	0.000
410	A	446	PHE	0	-0.031	-0.009	63.291	-0.014	-0.014	0.000	0.000	0.000	0.000
411	A	447	ASN	0	0.046	0.016	58.143	-0.115	-0.115	0.000	0.000	0.000	0.000
412	A	448	SER	0	-0.053	-0.019	60.640	0.066	0.066	0.000	0.000	0.000	0.000
413	A	449	TYR	0	0.008	0.028	53.637	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	450	GLY	0	0.034	0.011	58.517	0.072	0.072	0.000	0.000	0.000	0.000
415	A	451	PRO	0	-0.003	-0.013	58.134	-0.076	-0.076	0.000	0.000	0.000	0.000
416	A	452	LEU	0	0.001	0.011	58.157	-0.060	-0.060	0.000	0.000	0.000	0.000
417	A	453	THR	0	-0.025	-0.001	55.714	0.040	0.040	0.000	0.000	0.000	0.000
418	A	454	ALA	0	-0.015	-0.006	53.961	-0.117	-0.117	0.000	0.000	0.000	0.000
419	A	455	PHE	0	0.038	0.004	48.791	0.109	0.109	0.000	0.000	0.000	0.000
420	A	456	PRO	0	-0.058	-0.006	48.544	-0.113	-0.113	0.000	0.000	0.000	0.000
421	A	457	HIS	0	0.026	-0.001	40.587	0.211	0.211	0.000	0.000	0.000	0.000
422	A	458	PRO	0	0.096	0.047	43.689	0.011	0.011	0.000	0.000	0.000	0.000
423	A	459	ALA	0	-0.034	-0.012	42.846	-0.119	-0.119	0.000	0.000	0.000	0.000
424	A	460	PRO	0	0.008	0.019	37.582	-0.012	-0.012	0.000	0.000	0.000	0.000
425	A	461	ILE	0	0.008	-0.011	38.528	0.138	0.138	0.000	0.000	0.000	0.000
426	A	462	TYR	0	-0.020	-0.034	32.718	-0.093	-0.093	0.000	0.000	0.000	0.000
427	A	463	PRO	0	0.004	-0.001	35.233	-0.309	-0.309	0.000	0.000	0.000	0.000
428	A	464	GLN	0	-0.004	-0.030	35.818	0.303	0.303	0.000	0.000	0.000	0.000
429	A	465	GLY	0	0.019	0.033	37.117	0.076	0.076	0.000	0.000	0.000	0.000
430	A	466	GLN	0	0.010	-0.009	34.100	-0.128	-0.128	0.000	0.000	0.000	0.000
431	A	467	ILE	0	-0.059	-0.017	29.364	0.178	0.178	0.000	0.000	0.000	0.000
432	A	468	TRP	0	0.057	-0.001	26.325	0.184	0.184	0.000	0.000	0.000	0.000
433	A	469	ASP	-1	-0.768	-0.882	33.168	-8.997	-8.997	0.000	0.000	0.000	0.000
434	A	470	LYS	1	0.903	0.960	32.575	9.272	9.272	0.000	0.000	0.000	0.000
435	A	471	GLU	-1	-0.783	-0.883	34.728	-7.683	-7.683	0.000	0.000	0.000	0.000
436	A	472	LEU	0	-0.033	-0.029	37.739	-0.106	-0.106	0.000	0.000	0.000	0.000
437	A	473	ASP	-1	-0.921	-0.969	39.088	-8.066	-8.066	0.000	0.000	0.000	0.000
438	A	474	LEU	0	-0.019	0.000	40.555	0.139	0.139	0.000	0.000	0.000	0.000
439	A	475	GLU	-1	-0.910	-0.942	44.129	-7.115	-7.115	0.000	0.000	0.000	0.000
440	A	476	HIS	0	-0.051	-0.030	45.738	-0.042	-0.042	0.000	0.000	0.000	0.000
441	A	477	LYS	1	0.892	0.953	41.100	7.597	7.597	0.000	0.000	0.000	0.000
442	A	478	PRO	0	-0.012	0.004	43.887	0.190	0.190	0.000	0.000	0.000	0.000
443	A	479	ARG	1	0.898	0.925	45.034	6.275	6.275	0.000	0.000	0.000	0.000
444	A	480	LEU	0	-0.046	-0.011	43.352	-0.072	-0.072	0.000	0.000	0.000	0.000
445	A	481	HIS	0	0.005	-0.008	38.831	0.037	0.037	0.000	0.000	0.000	0.000
446	A	482	THR	0	-0.023	-0.020	42.450	0.004	0.004	0.000	0.000	0.000	0.000
447	A	483	GLN	0	0.017	-0.007	38.125	0.302	0.302	0.000	0.000	0.000	0.000
448	A	484	ALA	0	-0.005	0.016	36.776	-0.159	-0.159	0.000	0.000	0.000	0.000
449	A	485	PRO	0	-0.060	-0.014	36.791	0.115	0.115	0.000	0.000	0.000	0.000
450	A	486	PHE	0	-0.011	-0.002	34.335	0.085	0.085	0.000	0.000	0.000	0.000
451	A	487	VAL	0	0.035	0.017	35.782	-0.113	-0.113	0.000	0.000	0.000	0.000
452	A	488	CYS	0	-0.091	-0.035	31.699	-0.078	-0.078	0.000	0.000	0.000	0.000
453	A	489	LYS	1	0.808	0.893	33.858	8.522	8.522	0.000	0.000	0.000	0.000
454	A	490	ASN	0	-0.031	0.000	32.978	0.299	0.299	0.000	0.000	0.000	0.000
455	A	491	ASN	0	0.048	0.018	27.811	0.245	0.245	0.000	0.000	0.000	0.000
456	A	492	ALA	0	0.026	0.033	29.944	-0.099	-0.099	0.000	0.000	0.000	0.000
457	A	493	PRO	0	-0.014	0.004	25.387	-0.321	-0.321	0.000	0.000	0.000	0.000
458	A	494	GLY	0	0.042	0.015	24.441	0.246	0.246	0.000	0.000	0.000	0.000
459	A	495	GLN	0	-0.014	-0.006	24.462	-0.122	-0.122	0.000	0.000	0.000	0.000
460	A	496	LEU	0	0.014	0.009	18.627	-0.281	-0.281	0.000	0.000	0.000	0.000
461	A	497	LEU	0	-0.003	0.000	22.528	0.326	0.326	0.000	0.000	0.000	0.000
462	A	498	VAL	0	0.005	-0.012	19.918	-0.763	-0.763	0.000	0.000	0.000	0.000
463	A	499	ARG	1	0.885	0.927	22.035	12.855	12.855	0.000	0.000	0.000	0.000
464	A	500	LEU	0	0.001	0.007	21.572	-0.789	-0.789	0.000	0.000	0.000	0.000
465	A	501	ALA	0	0.018	0.014	21.415	0.589	0.589	0.000	0.000	0.000	0.000
466	A	502	PRO	0	-0.023	0.000	23.236	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	503	ASN	0	-0.019	-0.013	23.524	-0.394	-0.394	0.000	0.000	0.000	0.000
468	A	504	LEU	0	-0.008	-0.006	26.339	0.415	0.415	0.000	0.000	0.000	0.000
469	A	505	THR	0	-0.023	-0.012	29.139	-0.202	-0.202	0.000	0.000	0.000	0.000
470	A	506	ASP	-1	-0.886	-0.946	31.852	-9.143	-9.143	0.000	0.000	0.000	0.000
471	A	507	GLN	0	-0.048	-0.012	33.056	0.163	0.163	0.000	0.000	0.000	0.000
472	A	508	TYR	0	0.022	-0.005	32.986	-0.200	-0.200	0.000	0.000	0.000	0.000
473	A	509	ASP	-1	-0.806	-0.904	35.377	-7.831	-7.831	0.000	0.000	0.000	0.000
474	A	510	PRO	0	-0.058	-0.032	35.009	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	511	ASN	0	-0.063	-0.027	36.987	0.041	0.041	0.000	0.000	0.000	0.000
476	A	512	SER	0	-0.027	-0.004	39.168	0.304	0.304	0.000	0.000	0.000	0.000
477	A	513	SER	0	-0.024	-0.014	39.647	-0.190	-0.190	0.000	0.000	0.000	0.000
478	A	514	ASN	0	-0.070	-0.027	39.536	-0.194	-0.194	0.000	0.000	0.000	0.000
479	A	515	LEU	0	0.056	0.025	31.996	-0.045	-0.045	0.000	0.000	0.000	0.000
480	A	516	SER	0	-0.006	-0.002	35.258	-0.039	-0.039	0.000	0.000	0.000	0.000
481	A	517	ARG	1	0.819	0.892	29.908	9.864	9.864	0.000	0.000	0.000	0.000
482	A	518	ILE	0	0.031	0.019	27.115	0.246	0.246	0.000	0.000	0.000	0.000
483	A	519	VAL	0	-0.005	0.011	28.981	-0.267	-0.267	0.000	0.000	0.000	0.000
484	A	520	THR	0	0.021	-0.014	24.026	-0.301	-0.301	0.000	0.000	0.000	0.000
485	A	521	TYR	0	-0.046	-0.030	24.832	0.208	0.208	0.000	0.000	0.000	0.000
486	A	522	GLY	0	0.044	0.022	21.393	-0.501	-0.501	0.000	0.000	0.000	0.000
487	A	523	THR	0	-0.060	-0.019	20.273	0.528	0.528	0.000	0.000	0.000	0.000
488	A	524	PHE	0	0.038	0.011	16.384	-0.815	-0.815	0.000	0.000	0.000	0.000
489	A	525	PHE	0	0.005	0.002	15.454	1.372	1.372	0.000	0.000	0.000	0.000
490	A	526	TRP	0	0.013	0.013	16.058	-0.954	-0.954	0.000	0.000	0.000	0.000
491	A	527	LYS	1	0.861	0.923	13.535	23.165	23.165	0.000	0.000	0.000	0.000
492	A	528	GLY	0	0.036	0.026	17.597	-0.402	-0.402	0.000	0.000	0.000	0.000
493	A	529	LYS	1	0.860	0.930	18.128	17.033	17.033	0.000	0.000	0.000	0.000
494	A	530	LEU	0	0.028	0.030	20.683	0.003	0.003	0.000	0.000	0.000	0.000
495	A	531	THR	0	-0.029	-0.006	23.063	0.087	0.087	0.000	0.000	0.000	0.000
496	A	532	LEU	0	0.033	0.013	25.788	0.254	0.254	0.000	0.000	0.000	0.000
497	A	533	LYS	1	0.901	0.954	28.778	10.711	10.711	0.000	0.000	0.000	0.000
498	A	534	ALA	0	0.046	0.021	32.351	0.215	0.215	0.000	0.000	0.000	0.000
499	A	535	LYS	1	0.818	0.928	35.670	7.816	7.816	0.000	0.000	0.000	0.000
500	A	536	MET	0	0.010	0.001	37.060	0.149	0.149	0.000	0.000	0.000	0.000
501	A	537	ARG	1	0.852	0.919	40.804	7.189	7.189	0.000	0.000	0.000	0.000
502	A	538	PRO	0	0.011	0.016	44.432	0.012	0.012	0.000	0.000	0.000	0.000
503	A	539	ASN	0	-0.040	-0.043	47.568	-0.082	-0.082	0.000	0.000	0.000	0.000
504	A	540	ALA	0	0.044	0.023	50.420	0.045	0.045	0.000	0.000	0.000	0.000
505	A	541	THR	0	-0.041	-0.012	53.572	0.083	0.083	0.000	0.000	0.000	0.000
506	A	542	TRP	0	0.029	0.017	54.974	-0.078	-0.078	0.000	0.000	0.000	0.000
507	A	543	ASN	0	-0.018	-0.006	56.866	-0.073	-0.073	0.000	0.000	0.000	0.000
508	A	544	PRO	0	0.019	-0.003	53.776	-0.093	-0.093	0.000	0.000	0.000	0.000
509	A	545	VAL	0	-0.003	0.010	49.411	0.039	0.039	0.000	0.000	0.000	0.000
510	A	546	PHE	0	0.023	0.021	49.071	-0.056	-0.056	0.000	0.000	0.000	0.000
511	A	547	GLN	0	-0.045	-0.041	45.621	-0.246	-0.246	0.000	0.000	0.000	0.000
512	A	548	ILE	0	0.004	0.007	42.255	0.107	0.107	0.000	0.000	0.000	0.000
513	A	549	SER	0	0.003	-0.002	44.545	-0.159	-0.159	0.000	0.000	0.000	0.000
514	A	550	ALA	0	-0.008	0.007	43.734	0.029	0.029	0.000	0.000	0.000	0.000
515	A	551	THR	0	-0.023	-0.034	45.760	0.087	0.087	0.000	0.000	0.000	0.000
516	A	552	ASN	0	-0.006	-0.008	48.220	-0.220	-0.220	0.000	0.000	0.000	0.000
517	A	553	GLN	0	-0.009	-0.021	48.641	0.044	0.044	0.000	0.000	0.000	0.000
518	A	554	GLY	0	0.013	0.010	50.468	0.081	0.081	0.000	0.000	0.000	0.000
519	A	555	THR	0	-0.046	-0.003	53.188	0.179	0.179	0.000	0.000	0.000	0.000
520	A	556	ASN	0	-0.001	-0.010	53.136	-0.153	-0.153	0.000	0.000	0.000	0.000
521	A	557	ASP	-1	-0.799	-0.874	51.100	-6.433	-6.433	0.000	0.000	0.000	0.000
522	A	558	TYR	0	-0.005	-0.031	44.501	-0.045	-0.045	0.000	0.000	0.000	0.000
523	A	559	MET	0	0.000	0.001	43.585	-0.187	-0.187	0.000	0.000	0.000	0.000
524	A	560	SER	0	0.017	0.013	46.690	-0.072	-0.072	0.000	0.000	0.000	0.000
525	A	561	ILE	0	0.012	-0.012	41.726	-0.122	-0.122	0.000	0.000	0.000	0.000
526	A	562	GLU	-1	-0.881	-0.936	43.277	-6.880	-6.880	0.000	0.000	0.000	0.000
527	A	563	ARG	1	0.834	0.918	43.291	6.922	6.922	0.000	0.000	0.000	0.000
528	A	564	TRP	0	-0.019	-0.013	38.440	-0.112	-0.112	0.000	0.000	0.000	0.000
529	A	565	LEU	0	-0.007	0.006	38.642	-0.234	-0.234	0.000	0.000	0.000	0.000
530	A	566	PRO	0	-0.048	-0.023	36.375	0.051	0.051	0.000	0.000	0.000	0.000
531	A	567	THR	0	0.006	-0.007	39.146	0.210	0.210	0.000	0.000	0.000	0.000
532	A	568	ALA	0	0.025	0.000	40.740	-0.179	-0.179	0.000	0.000	0.000	0.000
533	A	569	THR	0	-0.012	-0.007	41.193	-0.059	-0.059	0.000	0.000	0.000	0.000
534	A	570	GLY	0	0.027	0.022	37.280	-0.181	-0.181	0.000	0.000	0.000	0.000
535	A	571	ASN	0	-0.069	-0.030	37.229	-0.339	-0.339	0.000	0.000	0.000	0.000
536	A	572	ILE	0	0.038	0.027	35.122	0.109	0.109	0.000	0.000	0.000	0.000
537	A	573	THR	0	-0.053	-0.062	38.767	0.130	0.130	0.000	0.000	0.000	0.000
538	A	574	ASN	0	0.042	0.020	34.839	0.060	0.060	0.000	0.000	0.000	0.000
539	A	575	VAL	0	0.007	0.015	38.776	0.051	0.051	0.000	0.000	0.000	0.000
540	A	576	PRO	0	0.015	0.002	40.658	-0.117	-0.117	0.000	0.000	0.000	0.000
541	A	577	LEU	0	0.010	0.037	38.332	0.220	0.220	0.000	0.000	0.000	0.000
542	A	578	LEU	0	0.032	0.018	41.986	-0.032	-0.032	0.000	0.000	0.000	0.000
543	A	579	SER	0	0.024	0.000	40.999	-0.169	-0.169	0.000	0.000	0.000	0.000
544	A	580	ARG	1	0.770	0.882	43.149	7.481	7.481	0.000	0.000	0.000	0.000
545	A	581	PRO	0	0.021	0.025	43.937	0.188	0.188	0.000	0.000	0.000	0.000
546	A	582	VAL	0	-0.008	-0.004	46.048	0.176	0.176	0.000	0.000	0.000	0.000
547	A	583	ALA	0	0.026	0.025	48.249	-0.056	-0.056	0.000	0.000	0.000	0.000
548	A	584	ARG	1	0.831	0.899	46.971	6.651	6.651	0.000	0.000	0.000	0.000
549	A	585	ASN	0	-0.053	-0.029	51.475	0.127	0.127	0.000	0.000	0.000	0.000
550	A	586	THR	0	-0.015	-0.021	53.331	-0.146	-0.146	0.000	0.000	0.000	0.000
551	A	587	TYR	-1	-0.870	-0.911	54.779	-5.532	-5.532	0.000	0.000	0.000	0.000

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