FMO DATABASE

FMODB ID: 74NQK

Calculation Name: 6U3Q-N-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6U3Q

Chain ID: N

ChEMBL ID:

UniProt ID: Q670R6

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	519
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9738341.746776
FMO2-HF: Nuclear repulsion	9532753.069844
FMO2-HF: Total energy	-205588.676932
FMO2-MP2: Total energy	-206189.425789

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:217:GLY)

Summations of interaction energy for fragment #1(A:217: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.
-66.301	-63.953	5.425	-4.044	-3.728	-0.052

Interaction energy analysis for fragmet #1(A:217:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.895

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	219	ASP	-1	-0.807	-0.888	3.819	-34.770	-33.291	-0.016	-0.616	-0.847	-0.003
192	A	408	ASN	0	-0.048	-0.036	1.916	-26.381	-25.614	5.442	-3.349	-2.860	-0.049
193	A	409	PHE	0	0.017	0.021	3.984	-8.082	-7.980	-0.001	-0.079	-0.021	0.000
4	A	220	GLY	0	-0.015	-0.004	6.884	1.645	1.645	0.000	0.000	0.000	0.000
5	A	221	VAL	0	-0.002	-0.017	10.164	-0.958	-0.958	0.000	0.000	0.000	0.000
6	A	222	GLY	0	-0.022	0.002	12.755	0.427	0.427	0.000	0.000	0.000	0.000
7	A	223	ASN	0	-0.029	-0.022	8.555	-0.630	-0.630	0.000	0.000	0.000	0.000
8	A	224	SER	0	0.021	0.038	9.803	-0.382	-0.382	0.000	0.000	0.000	0.000
9	A	225	SER	0	0.006	0.001	5.549	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	226	GLY	0	0.014	-0.023	6.273	-6.940	-6.940	0.000	0.000	0.000	0.000
11	A	227	ASN	0	0.020	0.022	8.765	1.362	1.362	0.000	0.000	0.000	0.000
12	A	228	TRP	0	0.013	-0.003	12.249	-1.321	-1.321	0.000	0.000	0.000	0.000
13	A	229	HIS	0	-0.019	-0.007	12.038	1.349	1.349	0.000	0.000	0.000	0.000
14	A	230	CYS	-1	-0.886	-0.881	16.547	-15.364	-15.364	0.000	0.000	0.000	0.000
15	A	231	ASP	-1	-0.893	-0.940	19.933	-14.403	-14.403	0.000	0.000	0.000	0.000
16	A	232	SER	0	-0.024	-0.031	22.152	-0.283	-0.283	0.000	0.000	0.000	0.000
17	A	233	THR	0	0.008	0.021	22.980	0.430	0.430	0.000	0.000	0.000	0.000
18	A	234	TRP	0	-0.045	-0.046	24.953	0.031	0.031	0.000	0.000	0.000	0.000
19	A	235	MET	0	-0.016	-0.015	24.618	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	236	GLY	0	0.029	0.020	28.889	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	237	ASP	-1	-0.854	-0.929	30.240	-10.443	-10.443	0.000	0.000	0.000	0.000
22	A	238	ARG	1	0.830	0.901	25.004	11.699	11.699	0.000	0.000	0.000	0.000
23	A	239	VAL	0	0.002	0.002	25.877	0.240	0.240	0.000	0.000	0.000	0.000
24	A	240	ILE	0	-0.002	0.005	19.646	-0.236	-0.236	0.000	0.000	0.000	0.000
25	A	241	THR	0	0.003	0.010	21.870	0.457	0.457	0.000	0.000	0.000	0.000
26	A	242	THR	0	-0.020	-0.009	16.212	-0.809	-0.809	0.000	0.000	0.000	0.000
27	A	243	SER	0	0.043	-0.009	18.028	0.491	0.491	0.000	0.000	0.000	0.000
28	A	244	THR	0	-0.018	-0.051	15.227	-1.844	-1.844	0.000	0.000	0.000	0.000
29	A	245	ARG	1	0.836	0.908	16.963	15.331	15.331	0.000	0.000	0.000	0.000
30	A	246	THR	0	-0.002	-0.004	16.862	-1.229	-1.229	0.000	0.000	0.000	0.000
31	A	247	TRP	0	0.014	0.012	12.789	1.189	1.189	0.000	0.000	0.000	0.000
32	A	248	ALA	0	0.031	0.015	18.415	-0.538	-0.538	0.000	0.000	0.000	0.000
33	A	249	LEU	0	0.008	0.013	17.814	0.506	0.506	0.000	0.000	0.000	0.000
34	A	250	PRO	0	0.052	0.029	20.564	-0.225	-0.225	0.000	0.000	0.000	0.000
35	A	251	THR	0	-0.009	-0.023	22.903	-0.578	-0.578	0.000	0.000	0.000	0.000
36	A	252	TYR	0	0.003	-0.010	23.332	0.912	0.912	0.000	0.000	0.000	0.000
37	A	253	ASN	0	-0.025	-0.050	26.371	0.144	0.144	0.000	0.000	0.000	0.000
38	A	254	ASN	0	-0.035	-0.012	28.556	0.094	0.094	0.000	0.000	0.000	0.000
39	A	255	HIS	0	0.058	0.020	23.053	0.066	0.066	0.000	0.000	0.000	0.000
40	A	256	LEU	0	-0.062	-0.021	26.895	0.011	0.011	0.000	0.000	0.000	0.000
41	A	257	TYR	0	0.016	-0.017	24.367	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	258	LYS	1	0.873	0.942	30.234	10.060	10.060	0.000	0.000	0.000	0.000
43	A	259	GLN	0	0.032	0.018	33.564	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	260	ILE	0	-0.045	-0.017	33.789	0.060	0.060	0.000	0.000	0.000	0.000
45	A	261	SER	0	0.000	0.002	37.315	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	262	SER	0	-0.006	-0.010	40.488	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	263	GLN	0	0.003	-0.002	42.829	0.128	0.128	0.000	0.000	0.000	0.000
48	A	264	SER	0	0.016	-0.003	45.466	0.096	0.096	0.000	0.000	0.000	0.000
49	A	265	GLY	0	0.013	0.001	48.630	0.072	0.072	0.000	0.000	0.000	0.000
50	A	266	ALA	0	-0.026	0.003	46.696	0.054	0.054	0.000	0.000	0.000	0.000
51	A	267	SER	0	0.032	0.017	48.763	0.045	0.045	0.000	0.000	0.000	0.000
52	A	268	ASN	0	0.017	-0.012	48.408	-0.196	-0.196	0.000	0.000	0.000	0.000
53	A	269	ASP	-1	-0.835	-0.925	47.418	-6.627	-6.627	0.000	0.000	0.000	0.000
54	A	270	ASN	0	-0.065	-0.028	44.366	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	271	HIS	0	0.019	0.039	43.882	-0.294	-0.294	0.000	0.000	0.000	0.000
56	A	272	TYR	0	-0.013	-0.008	38.459	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	273	PHE	0	0.015	-0.003	37.853	0.078	0.078	0.000	0.000	0.000	0.000
58	A	274	GLY	0	0.021	0.008	35.323	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	275	TYR	0	-0.023	0.000	31.531	0.162	0.162	0.000	0.000	0.000	0.000
60	A	276	SER	0	0.025	0.030	30.066	-0.262	-0.262	0.000	0.000	0.000	0.000
61	A	277	THR	0	-0.016	-0.028	25.311	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	278	PRO	0	-0.020	-0.001	24.155	0.121	0.121	0.000	0.000	0.000	0.000
63	A	279	TRP	0	-0.011	-0.017	16.811	-0.711	-0.711	0.000	0.000	0.000	0.000
64	A	280	GLY	0	0.034	0.018	20.524	0.804	0.804	0.000	0.000	0.000	0.000
65	A	281	TYR	0	-0.051	-0.028	19.483	-0.646	-0.646	0.000	0.000	0.000	0.000
66	A	282	PHE	0	0.016	-0.005	14.671	0.222	0.222	0.000	0.000	0.000	0.000
67	A	283	ASP	-1	-0.778	-0.907	19.134	-12.916	-12.916	0.000	0.000	0.000	0.000
68	A	284	PHE	0	0.011	-0.013	17.029	-0.213	-0.213	0.000	0.000	0.000	0.000
69	A	285	ASN	0	0.010	0.016	22.172	0.205	0.205	0.000	0.000	0.000	0.000
70	A	286	ARG	1	0.932	0.944	25.139	11.163	11.163	0.000	0.000	0.000	0.000
71	A	287	PHE	0	0.054	0.030	26.015	-0.575	-0.575	0.000	0.000	0.000	0.000
72	A	288	HIS	0	-0.050	-0.045	26.750	-0.583	-0.583	0.000	0.000	0.000	0.000
73	A	289	CYS	0	-0.083	-0.017	22.573	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	290	HIS	1	0.801	0.904	20.191	13.786	13.786	0.000	0.000	0.000	0.000
75	A	291	PHE	0	0.032	0.021	23.758	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	292	SER	0	0.045	0.006	27.217	0.302	0.302	0.000	0.000	0.000	0.000
77	A	293	PRO	0	0.078	0.018	28.963	0.154	0.154	0.000	0.000	0.000	0.000
78	A	294	ARG	1	0.913	0.957	32.211	9.161	9.161	0.000	0.000	0.000	0.000
79	A	295	ASP	-1	-0.776	-0.834	28.104	-11.066	-11.066	0.000	0.000	0.000	0.000
80	A	296	TRP	0	0.026	0.010	30.608	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	297	GLN	0	-0.013	-0.009	32.836	0.028	0.028	0.000	0.000	0.000	0.000
82	A	298	ARG	1	0.839	0.907	30.418	10.482	10.482	0.000	0.000	0.000	0.000
83	A	299	LEU	0	-0.014	0.010	30.869	0.154	0.154	0.000	0.000	0.000	0.000
84	A	300	ILE	0	-0.005	0.010	33.914	0.168	0.168	0.000	0.000	0.000	0.000
85	A	301	ASN	0	-0.015	0.008	37.221	0.221	0.221	0.000	0.000	0.000	0.000
86	A	302	ASN	0	-0.051	-0.029	36.800	0.348	0.348	0.000	0.000	0.000	0.000
87	A	303	ASN	0	-0.023	-0.029	34.447	-0.154	-0.154	0.000	0.000	0.000	0.000
88	A	304	TRP	0	0.057	0.036	37.418	0.008	0.008	0.000	0.000	0.000	0.000
89	A	305	GLY	0	0.026	0.013	36.185	0.110	0.110	0.000	0.000	0.000	0.000
90	A	306	PHE	0	-0.037	-0.013	30.200	-0.187	-0.187	0.000	0.000	0.000	0.000
91	A	307	ARG	1	0.792	0.891	29.266	10.528	10.528	0.000	0.000	0.000	0.000
92	A	308	PRO	0	-0.011	0.019	24.453	-0.173	-0.173	0.000	0.000	0.000	0.000
93	A	309	LYS	1	0.868	0.921	23.730	11.739	11.739	0.000	0.000	0.000	0.000
94	A	310	ARG	1	0.782	0.884	16.702	16.908	16.908	0.000	0.000	0.000	0.000
95	A	311	LEU	0	0.006	0.008	15.510	0.398	0.398	0.000	0.000	0.000	0.000
96	A	312	ASN	0	0.009	0.014	11.895	-2.259	-2.259	0.000	0.000	0.000	0.000
97	A	313	PHE	0	0.045	0.029	11.269	1.031	1.031	0.000	0.000	0.000	0.000
98	A	314	LYS	1	0.873	0.936	5.865	40.913	40.913	0.000	0.000	0.000	0.000
99	A	315	LEU	0	0.003	0.014	8.279	2.789	2.789	0.000	0.000	0.000	0.000
100	A	316	PHE	0	-0.011	-0.028	7.383	-6.818	-6.818	0.000	0.000	0.000	0.000
101	A	317	ASN	0	0.007	-0.010	8.823	1.096	1.096	0.000	0.000	0.000	0.000
102	A	318	ILE	0	-0.018	0.012	8.924	2.381	2.381	0.000	0.000	0.000	0.000
103	A	319	GLN	0	0.000	-0.007	11.935	0.744	0.744	0.000	0.000	0.000	0.000
104	A	320	VAL	0	0.022	0.003	14.967	0.446	0.446	0.000	0.000	0.000	0.000
105	A	321	LYS	1	0.880	0.941	17.530	15.923	15.923	0.000	0.000	0.000	0.000
106	A	322	GLU	-1	-0.891	-0.949	21.203	-13.022	-13.022	0.000	0.000	0.000	0.000
107	A	323	VAL	0	-0.030	-0.029	24.323	0.129	0.129	0.000	0.000	0.000	0.000
108	A	324	THR	0	-0.003	0.004	27.796	0.176	0.176	0.000	0.000	0.000	0.000
109	A	325	GLN	0	0.006	-0.002	31.195	0.119	0.119	0.000	0.000	0.000	0.000
110	A	326	ASN	0	0.043	0.023	34.345	0.137	0.137	0.000	0.000	0.000	0.000
111	A	327	ASP	-1	-0.881	-0.942	37.238	-8.038	-8.038	0.000	0.000	0.000	0.000
112	A	328	GLY	0	-0.033	-0.011	39.108	0.140	0.140	0.000	0.000	0.000	0.000
113	A	329	THR	0	-0.037	-0.010	35.785	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	330	THR	0	-0.040	-0.032	30.708	-0.211	-0.211	0.000	0.000	0.000	0.000
115	A	331	THR	0	-0.011	-0.005	30.889	0.062	0.062	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.032	-0.015	24.661	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	333	ALA	0	0.020	0.021	24.934	0.063	0.063	0.000	0.000	0.000	0.000
118	A	334	ASN	0	0.000	-0.004	19.651	-0.633	-0.633	0.000	0.000	0.000	0.000
119	A	335	ASN	0	0.089	0.048	20.124	-0.193	-0.193	0.000	0.000	0.000	0.000
120	A	336	LEU	0	0.003	-0.007	16.499	-0.915	-0.915	0.000	0.000	0.000	0.000
121	A	337	THR	0	-0.032	0.000	15.760	-1.230	-1.230	0.000	0.000	0.000	0.000
122	A	338	SER	0	-0.029	-0.010	16.930	-0.511	-0.511	0.000	0.000	0.000	0.000
123	A	339	THR	0	-0.035	-0.051	12.718	-1.253	-1.253	0.000	0.000	0.000	0.000
124	A	340	VAL	0	0.023	0.015	12.176	1.605	1.605	0.000	0.000	0.000	0.000
125	A	341	GLN	0	0.004	0.003	12.766	-1.057	-1.057	0.000	0.000	0.000	0.000
126	A	342	VAL	0	0.013	-0.004	10.877	1.094	1.094	0.000	0.000	0.000	0.000
127	A	343	PHE	0	0.024	0.003	12.687	-1.199	-1.199	0.000	0.000	0.000	0.000
128	A	344	THR	0	-0.020	-0.005	13.606	0.927	0.927	0.000	0.000	0.000	0.000
129	A	345	ASP	-1	-0.753	-0.879	15.801	-14.338	-14.338	0.000	0.000	0.000	0.000
130	A	346	SER	0	-0.046	-0.034	17.204	0.738	0.738	0.000	0.000	0.000	0.000
131	A	347	GLU	-1	-0.898	-0.945	19.236	-13.800	-13.800	0.000	0.000	0.000	0.000
132	A	348	TYR	0	-0.103	-0.074	22.284	0.799	0.799	0.000	0.000	0.000	0.000
133	A	349	GLN	0	-0.032	-0.019	23.059	0.445	0.445	0.000	0.000	0.000	0.000
134	A	350	LEU	0	-0.057	-0.020	21.994	0.442	0.442	0.000	0.000	0.000	0.000
135	A	351	PRO	0	-0.016	-0.003	25.794	0.099	0.099	0.000	0.000	0.000	0.000
136	A	352	TYR	0	0.002	-0.018	23.429	-0.215	-0.215	0.000	0.000	0.000	0.000
137	A	353	VAL	0	0.016	0.010	25.559	0.415	0.415	0.000	0.000	0.000	0.000
138	A	354	LEU	0	-0.004	0.005	21.698	0.287	0.287	0.000	0.000	0.000	0.000
139	A	355	GLY	0	0.030	0.001	26.448	0.212	0.212	0.000	0.000	0.000	0.000
140	A	356	SER	0	-0.072	-0.027	29.251	0.479	0.479	0.000	0.000	0.000	0.000
141	A	357	ALA	0	-0.026	-0.016	30.873	0.190	0.190	0.000	0.000	0.000	0.000
142	A	358	HIS	0	0.022	0.027	28.657	0.284	0.284	0.000	0.000	0.000	0.000
143	A	359	GLN	0	-0.010	-0.012	29.095	-0.248	-0.248	0.000	0.000	0.000	0.000
144	A	360	GLY	0	0.021	0.001	25.770	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	361	CYS	0	-0.074	-0.026	23.655	-0.552	-0.552	0.000	0.000	0.000	0.000
146	A	362	LEU	0	0.003	0.001	18.145	0.109	0.109	0.000	0.000	0.000	0.000
147	A	363	PRO	0	0.008	0.022	22.512	0.403	0.403	0.000	0.000	0.000	0.000
148	A	364	PRO	0	0.024	0.035	24.534	-0.430	-0.430	0.000	0.000	0.000	0.000
149	A	365	PHE	0	0.019	0.008	26.297	-0.227	-0.227	0.000	0.000	0.000	0.000
150	A	366	PRO	0	0.009	-0.023	22.670	-0.277	-0.277	0.000	0.000	0.000	0.000
151	A	367	ALA	0	-0.037	-0.011	22.695	-0.581	-0.581	0.000	0.000	0.000	0.000
152	A	368	ASP	-1	-0.873	-0.925	25.021	-11.431	-11.431	0.000	0.000	0.000	0.000
153	A	369	VAL	0	-0.064	-0.030	21.850	-0.723	-0.723	0.000	0.000	0.000	0.000
154	A	370	PHE	0	-0.002	-0.009	18.631	0.380	0.380	0.000	0.000	0.000	0.000
155	A	371	MET	0	-0.015	-0.009	21.909	-0.542	-0.542	0.000	0.000	0.000	0.000
156	A	372	VAL	0	-0.013	-0.001	18.309	0.184	0.184	0.000	0.000	0.000	0.000
157	A	373	PRO	0	0.030	0.045	21.660	0.422	0.422	0.000	0.000	0.000	0.000
158	A	374	GLN	0	-0.011	-0.015	23.340	-0.356	-0.356	0.000	0.000	0.000	0.000
159	A	375	TYR	0	-0.016	-0.022	23.298	0.276	0.276	0.000	0.000	0.000	0.000
160	A	376	GLY	0	0.001	-0.008	25.363	0.184	0.184	0.000	0.000	0.000	0.000
161	A	377	TYR	0	-0.006	0.020	28.268	0.077	0.077	0.000	0.000	0.000	0.000
162	A	378	LEU	0	0.033	0.009	31.091	0.213	0.213	0.000	0.000	0.000	0.000
163	A	379	THR	0	0.009	0.002	33.982	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	380	LEU	0	-0.021	-0.009	36.382	0.211	0.211	0.000	0.000	0.000	0.000
165	A	381	ASN	0	-0.026	-0.025	39.994	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	382	ASN	0	-0.038	-0.013	42.692	0.154	0.154	0.000	0.000	0.000	0.000
167	A	383	GLY	0	0.089	0.047	46.484	0.050	0.050	0.000	0.000	0.000	0.000
168	A	384	SER	0	0.017	0.003	44.442	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	385	GLN	0	-0.017	0.000	43.858	-0.153	-0.153	0.000	0.000	0.000	0.000
170	A	386	ALA	0	0.043	0.033	40.979	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	387	VAL	0	0.009	-0.003	41.965	0.229	0.229	0.000	0.000	0.000	0.000
172	A	388	GLY	0	0.014	0.008	41.684	-0.196	-0.196	0.000	0.000	0.000	0.000
173	A	389	ARG	1	0.938	0.972	40.074	7.395	7.395	0.000	0.000	0.000	0.000
174	A	390	SER	0	-0.045	-0.021	38.207	-0.206	-0.206	0.000	0.000	0.000	0.000
175	A	391	SER	0	0.017	0.002	33.226	0.043	0.043	0.000	0.000	0.000	0.000
176	A	392	PHE	0	-0.026	-0.017	30.131	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	393	TYR	0	0.026	0.009	26.834	0.048	0.048	0.000	0.000	0.000	0.000
178	A	394	CYS	0	-0.042	-0.012	26.100	-0.111	-0.111	0.000	0.000	0.000	0.000
179	A	395	LEU	0	0.065	0.011	21.278	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	396	GLU	-1	-0.784	-0.861	20.728	-14.792	-14.792	0.000	0.000	0.000	0.000
181	A	397	TYR	0	-0.058	-0.017	21.331	-0.149	-0.149	0.000	0.000	0.000	0.000
182	A	398	PHE	0	0.036	0.027	18.664	0.231	0.231	0.000	0.000	0.000	0.000
183	A	399	PRO	0	-0.012	-0.012	15.527	-0.567	-0.567	0.000	0.000	0.000	0.000
184	A	400	SER	0	0.000	0.004	13.762	-0.452	-0.452	0.000	0.000	0.000	0.000
185	A	401	GLN	0	-0.008	0.005	5.061	2.130	2.130	0.000	0.000	0.000	0.000
186	A	402	MET	0	-0.017	-0.015	10.589	1.148	1.148	0.000	0.000	0.000	0.000
187	A	403	LEU	0	-0.036	-0.011	6.620	-3.991	-3.991	0.000	0.000	0.000	0.000
188	A	404	ARG	1	0.929	0.970	9.655	25.788	25.788	0.000	0.000	0.000	0.000
189	A	405	THR	0	0.008	0.006	9.564	-3.456	-3.456	0.000	0.000	0.000	0.000
190	A	406	GLY	0	0.079	0.052	8.303	0.857	0.857	0.000	0.000	0.000	0.000
191	A	407	ASN	0	-0.030	-0.019	5.142	-3.119	-3.119	0.000	0.000	0.000	0.000
194	A	410	THR	0	-0.004	-0.013	5.446	-0.678	-0.678	0.000	0.000	0.000	0.000
195	A	411	PHE	0	-0.029	-0.007	7.513	-0.406	-0.406	0.000	0.000	0.000	0.000
196	A	412	SER	0	0.020	0.001	10.717	0.401	0.401	0.000	0.000	0.000	0.000
197	A	413	TYR	0	-0.035	-0.053	13.466	0.051	0.051	0.000	0.000	0.000	0.000
198	A	414	THR	0	-0.003	-0.004	17.203	0.010	0.010	0.000	0.000	0.000	0.000
199	A	415	PHE	0	-0.010	-0.003	20.483	0.106	0.106	0.000	0.000	0.000	0.000
200	A	416	GLU	-1	-0.797	-0.890	23.878	-11.242	-11.242	0.000	0.000	0.000	0.000
201	A	417	ASP	-1	-0.886	-0.954	26.835	-10.654	-10.654	0.000	0.000	0.000	0.000
202	A	418	VAL	0	-0.011	0.016	29.255	0.307	0.307	0.000	0.000	0.000	0.000
203	A	419	PRO	0	0.024	0.003	31.799	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	420	PHE	0	-0.021	-0.020	32.429	-0.227	-0.227	0.000	0.000	0.000	0.000
205	A	421	HIS	0	-0.015	-0.007	33.952	0.123	0.123	0.000	0.000	0.000	0.000
206	A	422	SER	0	0.014	0.011	35.645	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	423	SER	0	-0.009	-0.003	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	424	TYR	0	-0.043	-0.034	38.951	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	425	ALA	0	0.048	0.035	42.744	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	426	HIS	0	-0.006	-0.007	46.134	0.033	0.033	0.000	0.000	0.000	0.000
211	A	427	SER	0	-0.040	-0.045	48.933	0.119	0.119	0.000	0.000	0.000	0.000
212	A	428	GLN	0	-0.020	-0.008	51.849	0.073	0.073	0.000	0.000	0.000	0.000
213	A	429	SER	0	0.040	-0.013	53.085	-0.149	-0.149	0.000	0.000	0.000	0.000
214	A	430	LEU	0	0.034	0.018	53.601	0.084	0.084	0.000	0.000	0.000	0.000
215	A	431	ASP	-1	-0.833	-0.889	55.530	-5.408	-5.408	0.000	0.000	0.000	0.000
216	A	432	ARG	1	0.778	0.860	58.269	5.419	5.419	0.000	0.000	0.000	0.000
217	A	433	LEU	0	0.057	0.032	54.935	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	434	MET	0	-0.032	0.020	58.843	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	435	ASN	0	0.031	0.003	62.393	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	436	PRO	0	-0.007	-0.006	63.636	0.063	0.063	0.000	0.000	0.000	0.000
221	A	437	LEU	0	-0.019	-0.017	66.594	0.074	0.074	0.000	0.000	0.000	0.000
222	A	438	ILE	0	-0.065	-0.030	68.120	0.069	0.069	0.000	0.000	0.000	0.000
223	A	439	ASP	-1	-0.881	-0.927	69.110	-4.506	-4.506	0.000	0.000	0.000	0.000
224	A	440	GLN	0	-0.045	-0.019	65.671	0.023	0.023	0.000	0.000	0.000	0.000
225	A	441	TYR	0	0.000	-0.002	66.833	0.068	0.068	0.000	0.000	0.000	0.000
226	A	442	LEU	0	-0.027	-0.009	67.387	0.043	0.043	0.000	0.000	0.000	0.000
227	A	443	TYR	0	-0.016	-0.019	71.580	0.035	0.035	0.000	0.000	0.000	0.000
228	A	444	TYR	0	-0.009	-0.023	71.530	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	445	LEU	0	-0.039	-0.034	73.423	0.077	0.077	0.000	0.000	0.000	0.000
230	A	446	SER	0	0.007	0.001	75.436	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	447	LYS	1	0.885	0.942	77.128	3.956	3.956	0.000	0.000	0.000	0.000
232	A	448	THR	0	0.050	0.021	78.774	0.021	0.021	0.000	0.000	0.000	0.000
233	A	449	ASN	0	0.032	0.018	81.528	0.010	0.010	0.000	0.000	0.000	0.000
234	A	450	ALA	0	0.004	0.013	85.066	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	451	PRO	0	0.033	0.020	87.841	0.018	0.018	0.000	0.000	0.000	0.000
236	A	452	SER	0	-0.011	-0.017	90.828	0.007	0.007	0.000	0.000	0.000	0.000
237	A	453	GLY	0	0.058	0.026	94.211	0.004	0.004	0.000	0.000	0.000	0.000
238	A	454	THR	0	-0.056	-0.019	96.509	0.016	0.016	0.000	0.000	0.000	0.000
239	A	455	THR	0	0.021	0.013	93.314	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	456	THR	0	-0.038	-0.026	88.065	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	457	MET	0	0.023	0.026	89.716	0.015	0.015	0.000	0.000	0.000	0.000
242	A	458	SER	0	0.014	-0.002	85.722	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	459	ARG	1	0.934	0.950	85.346	3.742	3.742	0.000	0.000	0.000	0.000
244	A	460	LEU	0	0.018	0.025	80.011	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	461	GLN	0	-0.107	-0.068	81.248	0.072	0.072	0.000	0.000	0.000	0.000
246	A	462	PHE	0	0.056	0.025	76.646	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	463	SER	0	-0.025	-0.005	76.597	0.066	0.066	0.000	0.000	0.000	0.000
248	A	464	GLN	0	0.041	0.037	74.056	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	465	ALA	0	0.014	0.024	70.119	0.027	0.027	0.000	0.000	0.000	0.000
250	A	466	GLY	0	0.071	0.033	70.884	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	467	ALA	0	-0.014	-0.013	69.240	-0.075	-0.075	0.000	0.000	0.000	0.000
252	A	468	SER	0	-0.045	-0.023	70.104	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	469	ASP	-1	-0.761	-0.861	71.471	-4.479	-4.479	0.000	0.000	0.000	0.000
254	A	470	ILE	0	0.030	0.021	64.592	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	471	ARG	1	0.861	0.919	65.763	4.511	4.511	0.000	0.000	0.000	0.000
256	A	472	ASP	-1	-0.832	-0.902	66.277	-4.690	-4.690	0.000	0.000	0.000	0.000
257	A	473	GLN	0	-0.057	-0.030	65.820	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	474	SER	0	-0.013	-0.007	65.449	-0.058	-0.058	0.000	0.000	0.000	0.000
259	A	475	ARG	1	0.795	0.868	60.246	5.152	5.152	0.000	0.000	0.000	0.000
260	A	476	ASN	0	-0.004	-0.002	57.951	0.099	0.099	0.000	0.000	0.000	0.000
261	A	477	TRP	0	-0.025	0.001	54.135	-0.061	-0.061	0.000	0.000	0.000	0.000
262	A	478	LEU	0	-0.008	-0.004	55.082	0.107	0.107	0.000	0.000	0.000	0.000
263	A	479	PRO	0	0.046	0.020	53.360	-0.124	-0.124	0.000	0.000	0.000	0.000
264	A	480	GLY	0	0.052	0.027	49.898	0.021	0.021	0.000	0.000	0.000	0.000
265	A	481	PRO	0	-0.027	-0.016	48.148	0.115	0.115	0.000	0.000	0.000	0.000
266	A	482	CYS	0	-0.018	-0.014	50.255	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	483	TYR	0	-0.060	-0.050	49.649	0.043	0.043	0.000	0.000	0.000	0.000
268	A	484	ARG	1	0.864	0.945	51.267	5.424	5.424	0.000	0.000	0.000	0.000
269	A	485	GLN	0	-0.020	-0.028	47.284	0.033	0.033	0.000	0.000	0.000	0.000
270	A	486	GLN	0	0.033	0.033	53.031	0.122	0.122	0.000	0.000	0.000	0.000
271	A	487	ARG	1	0.924	0.965	53.493	5.371	5.371	0.000	0.000	0.000	0.000
272	A	488	VAL	0	-0.011	0.003	51.760	0.095	0.095	0.000	0.000	0.000	0.000
273	A	489	SER	0	-0.043	-0.043	54.504	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	490	LYS	1	0.924	0.953	49.481	6.443	6.443	0.000	0.000	0.000	0.000
275	A	491	THR	0	-0.052	-0.014	53.970	0.004	0.004	0.000	0.000	0.000	0.000
276	A	492	ALA	0	0.051	0.015	56.780	0.059	0.059	0.000	0.000	0.000	0.000
277	A	493	ALA	0	0.007	-0.007	57.911	0.020	0.020	0.000	0.000	0.000	0.000
278	A	494	ASP	-1	-0.774	-0.844	59.706	-5.297	-5.297	0.000	0.000	0.000	0.000
279	A	495	ASN	0	-0.062	-0.023	56.529	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	496	ASN	0	-0.015	-0.008	59.856	0.067	0.067	0.000	0.000	0.000	0.000
281	A	497	ASN	0	0.008	0.001	60.285	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	498	SER	0	-0.001	-0.006	60.476	0.070	0.070	0.000	0.000	0.000	0.000
283	A	499	ASP	-1	-0.821	-0.878	54.977	-6.037	-6.037	0.000	0.000	0.000	0.000
284	A	500	TYR	0	-0.033	-0.022	55.683	0.066	0.066	0.000	0.000	0.000	0.000
285	A	501	SER	0	-0.043	-0.039	51.101	-0.100	-0.100	0.000	0.000	0.000	0.000
286	A	502	TRP	0	0.048	0.016	48.186	-0.138	-0.138	0.000	0.000	0.000	0.000
287	A	503	THR	0	0.002	-0.008	52.332	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	504	GLY	0	0.032	0.012	55.821	0.027	0.027	0.000	0.000	0.000	0.000
289	A	505	ALA	0	0.004	0.025	50.185	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	506	THR	0	0.004	0.008	49.232	0.062	0.062	0.000	0.000	0.000	0.000
291	A	507	LYS	1	0.862	0.915	48.700	5.957	5.957	0.000	0.000	0.000	0.000
292	A	508	TYR	0	-0.009	0.003	42.168	0.083	0.083	0.000	0.000	0.000	0.000
293	A	509	HIS	0	0.000	-0.010	48.438	-0.055	-0.055	0.000	0.000	0.000	0.000
294	A	510	LEU	0	-0.008	-0.018	43.237	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	511	ASN	0	-0.050	-0.032	45.953	0.073	0.073	0.000	0.000	0.000	0.000
296	A	512	GLY	0	0.041	0.027	48.644	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	513	ARG	1	0.834	0.939	42.905	7.376	7.376	0.000	0.000	0.000	0.000
298	A	514	ASP	-1	-0.838	-0.903	48.844	-6.249	-6.249	0.000	0.000	0.000	0.000
299	A	515	SER	0	-0.051	-0.031	43.315	-0.113	-0.113	0.000	0.000	0.000	0.000
300	A	516	LEU	0	0.019	0.005	44.370	0.115	0.115	0.000	0.000	0.000	0.000
301	A	517	VAL	0	-0.045	-0.015	44.276	-0.189	-0.189	0.000	0.000	0.000	0.000
302	A	518	ASN	0	0.003	0.036	42.335	0.080	0.080	0.000	0.000	0.000	0.000
303	A	519	PRO	0	-0.017	0.005	39.815	-0.188	-0.188	0.000	0.000	0.000	0.000
304	A	520	GLY	0	0.034	-0.006	42.676	0.188	0.188	0.000	0.000	0.000	0.000
305	A	521	PRO	0	0.007	-0.002	43.130	-0.171	-0.171	0.000	0.000	0.000	0.000
306	A	522	ALA	0	0.010	0.012	43.084	0.049	0.049	0.000	0.000	0.000	0.000
307	A	523	MET	0	-0.013	0.035	44.970	0.169	0.169	0.000	0.000	0.000	0.000
308	A	524	ALA	0	0.028	0.034	47.826	-0.085	-0.085	0.000	0.000	0.000	0.000
309	A	525	SER	0	-0.037	-0.055	47.950	0.086	0.086	0.000	0.000	0.000	0.000
310	A	526	HIS	1	0.811	0.885	49.895	6.349	6.349	0.000	0.000	0.000	0.000
311	A	527	LYS	1	0.920	0.970	53.142	5.321	5.321	0.000	0.000	0.000	0.000
312	A	528	ASP	-1	-0.897	-0.960	55.516	-5.640	-5.640	0.000	0.000	0.000	0.000
313	A	529	ASP	-1	-0.916	-0.956	57.405	-5.321	-5.321	0.000	0.000	0.000	0.000
314	A	530	GLU	-1	-0.870	-0.944	56.885	-5.408	-5.408	0.000	0.000	0.000	0.000
315	A	531	GLU	-1	-0.851	-0.932	52.482	-6.019	-6.019	0.000	0.000	0.000	0.000
316	A	532	LYS	1	0.792	0.891	52.774	5.297	5.297	0.000	0.000	0.000	0.000
317	A	533	TYR	0	-0.046	-0.029	54.517	0.001	0.001	0.000	0.000	0.000	0.000
318	A	534	PHE	0	0.016	0.003	48.861	-0.106	-0.106	0.000	0.000	0.000	0.000
319	A	535	PRO	0	0.012	0.024	48.386	0.102	0.102	0.000	0.000	0.000	0.000
320	A	536	GLN	0	-0.059	-0.040	49.178	-0.049	-0.049	0.000	0.000	0.000	0.000
321	A	537	SER	0	-0.023	-0.032	46.093	-0.124	-0.124	0.000	0.000	0.000	0.000
322	A	538	GLY	0	0.049	0.029	45.891	-0.103	-0.103	0.000	0.000	0.000	0.000
323	A	539	VAL	0	-0.007	-0.007	43.726	-0.053	-0.053	0.000	0.000	0.000	0.000
324	A	540	LEU	0	-0.002	0.015	37.037	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	541	ILE	0	0.011	0.007	40.477	0.158	0.158	0.000	0.000	0.000	0.000
326	A	542	PHE	0	0.001	0.006	34.647	-0.207	-0.207	0.000	0.000	0.000	0.000
327	A	543	GLY	0	0.045	0.020	38.023	0.255	0.255	0.000	0.000	0.000	0.000
328	A	544	LYS	1	0.818	0.887	38.410	7.061	7.061	0.000	0.000	0.000	0.000
329	A	545	GLN	0	-0.004	-0.009	34.527	-0.183	-0.183	0.000	0.000	0.000	0.000
330	A	546	ASP	-1	-0.877	-0.926	37.276	-8.345	-8.345	0.000	0.000	0.000	0.000
331	A	547	SER	0	-0.097	-0.042	39.090	0.232	0.232	0.000	0.000	0.000	0.000
332	A	548	GLY	0	0.029	0.007	39.532	-0.154	-0.154	0.000	0.000	0.000	0.000
333	A	549	LYS	1	0.939	0.960	37.751	8.295	8.295	0.000	0.000	0.000	0.000
334	A	550	THR	0	-0.040	-0.034	40.755	0.008	0.008	0.000	0.000	0.000	0.000
335	A	551	ASN	0	-0.002	0.000	44.336	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	552	VAL	0	0.004	0.018	43.832	0.072	0.072	0.000	0.000	0.000	0.000
337	A	553	ASP	-1	-0.859	-0.922	47.045	-6.331	-6.331	0.000	0.000	0.000	0.000
338	A	554	ILE	0	0.017	0.004	47.574	-0.181	-0.181	0.000	0.000	0.000	0.000
339	A	555	GLU	-1	-0.867	-0.941	47.499	-6.434	-6.434	0.000	0.000	0.000	0.000
340	A	556	LYS	1	0.902	0.953	44.445	6.967	6.967	0.000	0.000	0.000	0.000
341	A	557	VAL	0	0.016	0.020	42.564	-0.245	-0.245	0.000	0.000	0.000	0.000
342	A	558	MET	0	-0.060	-0.006	38.372	0.188	0.188	0.000	0.000	0.000	0.000
343	A	559	ILE	0	-0.018	0.003	42.100	-0.163	-0.163	0.000	0.000	0.000	0.000
344	A	560	THR	0	-0.054	-0.038	39.864	0.017	0.017	0.000	0.000	0.000	0.000
345	A	561	ASP	-1	-0.771	-0.863	43.209	-6.476	-6.476	0.000	0.000	0.000	0.000
346	A	562	GLU	-1	-0.774	-0.864	41.592	-7.955	-7.955	0.000	0.000	0.000	0.000
347	A	563	GLU	-1	-0.939	-0.975	45.737	-6.581	-6.581	0.000	0.000	0.000	0.000
348	A	564	GLU	-1	-0.867	-0.946	44.688	-7.099	-7.099	0.000	0.000	0.000	0.000
349	A	565	ILE	0	-0.040	-0.022	44.576	0.040	0.040	0.000	0.000	0.000	0.000
350	A	566	ARG	1	0.900	0.958	47.803	6.209	6.209	0.000	0.000	0.000	0.000
351	A	567	THR	0	-0.001	0.025	50.327	0.101	0.101	0.000	0.000	0.000	0.000
352	A	568	THR	0	-0.008	-0.021	48.711	0.083	0.083	0.000	0.000	0.000	0.000
353	A	569	ASN	0	-0.053	-0.022	46.172	0.072	0.072	0.000	0.000	0.000	0.000
354	A	570	PRO	0	0.039	0.026	50.598	0.070	0.070	0.000	0.000	0.000	0.000
355	A	571	VAL	0	0.027	0.007	51.557	-0.132	-0.132	0.000	0.000	0.000	0.000
356	A	572	ALA	0	0.007	-0.013	49.915	0.076	0.076	0.000	0.000	0.000	0.000
357	A	573	THR	0	-0.035	-0.030	51.927	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	574	GLU	-1	-0.907	-0.934	55.222	-5.409	-5.409	0.000	0.000	0.000	0.000
359	A	575	GLN	0	-0.025	-0.011	56.464	-0.159	-0.159	0.000	0.000	0.000	0.000
360	A	576	TYR	0	-0.051	-0.040	54.444	0.036	0.036	0.000	0.000	0.000	0.000
361	A	577	GLY	0	0.027	0.011	57.542	0.012	0.012	0.000	0.000	0.000	0.000
362	A	578	SER	0	-0.029	-0.006	61.253	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	579	VAL	0	0.016	0.014	63.362	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	580	SER	0	-0.003	-0.010	66.149	0.023	0.023	0.000	0.000	0.000	0.000
365	A	581	THR	0	-0.046	-0.033	68.590	-0.034	-0.034	0.000	0.000	0.000	0.000
366	A	582	ASN	0	-0.017	-0.011	70.723	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	583	LEU	0	0.006	0.007	74.091	-0.027	-0.027	0.000	0.000	0.000	0.000
368	A	584	GLN	0	-0.015	-0.002	76.580	0.074	0.074	0.000	0.000	0.000	0.000
369	A	585	SER	0	0.026	0.003	79.059	0.006	0.006	0.000	0.000	0.000	0.000
370	A	586	GLY	0	0.011	0.005	82.801	0.000	0.000	0.000	0.000	0.000	0.000
371	A	587	ASN	0	-0.038	-0.014	84.903	0.050	0.050	0.000	0.000	0.000	0.000
372	A	588	THR	0	-0.028	-0.014	79.594	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	589	GLN	0	0.032	0.015	79.335	-0.045	-0.045	0.000	0.000	0.000	0.000
374	A	590	ALA	0	0.012	0.009	74.885	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	591	ALA	0	0.026	0.020	73.968	0.009	0.009	0.000	0.000	0.000	0.000
376	A	592	THR	0	-0.023	-0.015	68.845	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	593	THR	0	-0.001	0.002	65.239	0.024	0.024	0.000	0.000	0.000	0.000
378	A	594	ASP	-1	-0.815	-0.916	62.469	-5.126	-5.126	0.000	0.000	0.000	0.000
379	A	595	VAL	0	-0.062	-0.027	58.144	-0.018	-0.018	0.000	0.000	0.000	0.000
380	A	596	ASN	0	0.027	0.006	58.069	-0.102	-0.102	0.000	0.000	0.000	0.000
381	A	597	THR	0	-0.028	-0.017	53.703	-0.134	-0.134	0.000	0.000	0.000	0.000
382	A	598	GLN	0	-0.022	-0.014	53.785	0.206	0.206	0.000	0.000	0.000	0.000
383	A	599	GLY	0	0.045	0.027	51.308	-0.134	-0.134	0.000	0.000	0.000	0.000
384	A	600	VAL	0	0.012	-0.009	48.610	0.089	0.089	0.000	0.000	0.000	0.000
385	A	601	LEU	0	0.021	-0.002	51.186	0.086	0.086	0.000	0.000	0.000	0.000
386	A	602	PRO	0	-0.019	-0.015	52.850	-0.109	-0.109	0.000	0.000	0.000	0.000
387	A	603	GLY	0	0.051	0.017	53.138	0.107	0.107	0.000	0.000	0.000	0.000
388	A	604	MET	0	-0.071	0.016	51.053	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	605	VAL	0	0.003	0.006	49.104	-0.110	-0.110	0.000	0.000	0.000	0.000
390	A	606	TRP	0	-0.044	-0.031	43.356	0.223	0.223	0.000	0.000	0.000	0.000
391	A	607	GLN	0	0.015	0.016	43.378	-0.088	-0.088	0.000	0.000	0.000	0.000
392	A	608	ASP	-1	-0.776	-0.854	39.555	-7.954	-7.954	0.000	0.000	0.000	0.000
393	A	609	ARG	1	0.859	0.923	39.405	7.728	7.728	0.000	0.000	0.000	0.000
394	A	610	ASP	-1	-0.736	-0.827	38.413	-8.543	-8.543	0.000	0.000	0.000	0.000
395	A	611	VAL	0	-0.052	-0.028	33.390	-0.156	-0.156	0.000	0.000	0.000	0.000
396	A	612	TYR	0	0.000	-0.041	34.315	0.097	0.097	0.000	0.000	0.000	0.000
397	A	613	LEU	0	-0.008	0.023	30.378	-0.323	-0.323	0.000	0.000	0.000	0.000
398	A	614	GLN	0	0.055	0.024	30.755	-0.392	-0.392	0.000	0.000	0.000	0.000
399	A	615	GLY	0	0.036	0.014	32.319	0.040	0.040	0.000	0.000	0.000	0.000
400	A	616	PRO	0	-0.013	-0.007	29.752	-0.397	-0.397	0.000	0.000	0.000	0.000
401	A	617	ILE	0	-0.044	0.000	24.969	0.124	0.124	0.000	0.000	0.000	0.000
402	A	618	TRP	0	-0.015	-0.025	22.022	0.130	0.130	0.000	0.000	0.000	0.000
403	A	619	ALA	0	0.043	0.025	28.780	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	620	LYS	1	0.879	0.957	27.193	10.937	10.937	0.000	0.000	0.000	0.000
405	A	621	ILE	0	-0.004	0.005	29.534	0.321	0.321	0.000	0.000	0.000	0.000
406	A	622	PRO	0	-0.017	-0.018	31.880	-0.284	-0.284	0.000	0.000	0.000	0.000
407	A	623	HIS	0	-0.025	-0.010	32.496	-0.176	-0.176	0.000	0.000	0.000	0.000
408	A	624	THR	0	-0.025	-0.029	34.481	0.039	0.039	0.000	0.000	0.000	0.000
409	A	625	ASP	-1	-0.910	-0.950	38.301	-7.948	-7.948	0.000	0.000	0.000	0.000
410	A	626	GLY	0	-0.010	-0.005	40.845	0.093	0.093	0.000	0.000	0.000	0.000
411	A	627	HIS	0	-0.044	-0.020	36.847	-0.267	-0.267	0.000	0.000	0.000	0.000
412	A	628	PHE	0	0.012	0.001	40.785	0.020	0.020	0.000	0.000	0.000	0.000
413	A	629	HIS	0	-0.024	-0.027	40.613	-0.029	-0.029	0.000	0.000	0.000	0.000
414	A	630	PRO	0	0.013	0.022	36.035	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	631	SER	0	-0.025	-0.036	35.475	-0.328	-0.328	0.000	0.000	0.000	0.000
416	A	632	PRO	0	-0.021	-0.013	32.635	0.196	0.196	0.000	0.000	0.000	0.000
417	A	633	LEU	0	0.039	0.015	35.828	0.050	0.050	0.000	0.000	0.000	0.000
418	A	634	MET	0	-0.041	-0.019	33.776	0.198	0.198	0.000	0.000	0.000	0.000
419	A	635	GLY	0	0.038	0.033	35.998	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	636	GLY	0	0.005	-0.005	32.082	-0.235	-0.235	0.000	0.000	0.000	0.000
421	A	637	PHE	0	-0.036	-0.035	29.186	0.159	0.159	0.000	0.000	0.000	0.000
422	A	638	GLY	0	0.048	0.020	30.522	-0.207	-0.207	0.000	0.000	0.000	0.000
423	A	639	LEU	0	-0.034	-0.009	25.604	-0.112	-0.112	0.000	0.000	0.000	0.000
424	A	640	LYS	1	0.963	0.970	29.267	9.748	9.748	0.000	0.000	0.000	0.000
425	A	641	HIS	1	0.824	0.923	24.224	12.146	12.146	0.000	0.000	0.000	0.000
426	A	642	PRO	0	0.042	0.057	24.399	-0.302	-0.302	0.000	0.000	0.000	0.000
427	A	643	PRO	0	0.049	0.035	19.946	-0.544	-0.544	0.000	0.000	0.000	0.000
428	A	644	PRO	0	-0.014	0.019	17.310	0.628	0.628	0.000	0.000	0.000	0.000
429	A	645	GLN	0	0.013	0.011	19.273	0.006	0.006	0.000	0.000	0.000	0.000
430	A	646	ILE	0	0.005	0.006	14.234	-0.685	-0.685	0.000	0.000	0.000	0.000
431	A	647	LEU	0	-0.008	0.009	16.739	0.761	0.761	0.000	0.000	0.000	0.000
432	A	648	ILE	0	0.005	-0.008	14.009	-1.563	-1.563	0.000	0.000	0.000	0.000
433	A	649	LYS	1	0.828	0.911	16.461	16.835	16.835	0.000	0.000	0.000	0.000
434	A	650	ASN	0	0.017	0.025	17.036	-2.025	-2.025	0.000	0.000	0.000	0.000
435	A	651	THR	0	0.016	0.005	17.561	0.338	0.338	0.000	0.000	0.000	0.000
436	A	652	PRO	0	-0.045	-0.019	19.488	0.151	0.151	0.000	0.000	0.000	0.000
437	A	653	VAL	0	0.036	0.017	21.367	-0.323	-0.323	0.000	0.000	0.000	0.000
438	A	654	PRO	0	-0.025	-0.006	23.925	0.370	0.370	0.000	0.000	0.000	0.000
439	A	655	ALA	0	0.016	0.003	27.631	-0.148	-0.148	0.000	0.000	0.000	0.000
440	A	656	ASN	0	0.008	-0.012	30.317	-0.164	-0.164	0.000	0.000	0.000	0.000
441	A	657	PRO	0	-0.004	0.007	31.332	0.205	0.205	0.000	0.000	0.000	0.000
442	A	658	SER	0	-0.033	-0.026	34.005	0.256	0.256	0.000	0.000	0.000	0.000
443	A	659	THR	0	0.013	-0.001	36.558	-0.154	-0.154	0.000	0.000	0.000	0.000
444	A	660	THR	0	-0.019	0.005	38.599	0.045	0.045	0.000	0.000	0.000	0.000
445	A	661	PHE	0	0.047	0.023	35.275	-0.144	-0.144	0.000	0.000	0.000	0.000
446	A	662	SER	0	0.019	0.001	37.512	0.259	0.259	0.000	0.000	0.000	0.000
447	A	663	ALA	0	0.019	0.013	36.695	-0.235	-0.235	0.000	0.000	0.000	0.000
448	A	664	ALA	0	-0.036	-0.003	36.666	-0.109	-0.109	0.000	0.000	0.000	0.000
449	A	665	LYS	1	0.954	0.980	31.914	9.710	9.710	0.000	0.000	0.000	0.000
450	A	666	PHE	0	0.023	0.008	30.111	0.174	0.174	0.000	0.000	0.000	0.000
451	A	667	ALA	0	-0.011	-0.012	31.900	-0.119	-0.119	0.000	0.000	0.000	0.000
452	A	668	SER	0	-0.009	0.011	32.396	0.114	0.114	0.000	0.000	0.000	0.000
453	A	669	PHE	0	-0.001	-0.017	26.905	-0.158	-0.158	0.000	0.000	0.000	0.000
454	A	670	ILE	0	0.031	0.023	25.198	0.375	0.375	0.000	0.000	0.000	0.000
455	A	671	THR	0	-0.024	0.000	26.049	-0.250	-0.250	0.000	0.000	0.000	0.000
456	A	672	GLN	0	0.002	-0.001	20.852	-0.019	-0.019	0.000	0.000	0.000	0.000
457	A	673	TYR	0	-0.036	-0.002	21.283	0.106	0.106	0.000	0.000	0.000	0.000
458	A	674	SER	0	0.027	-0.007	16.136	-0.640	-0.640	0.000	0.000	0.000	0.000
459	A	675	THR	0	-0.041	-0.036	16.765	0.967	0.967	0.000	0.000	0.000	0.000
460	A	676	GLY	0	0.045	0.029	13.761	-1.291	-1.291	0.000	0.000	0.000	0.000
461	A	677	GLN	0	0.008	0.007	12.799	1.049	1.049	0.000	0.000	0.000	0.000
462	A	678	VAL	0	-0.003	0.004	12.242	-1.957	-1.957	0.000	0.000	0.000	0.000
463	A	679	SER	0	0.018	0.009	12.290	0.646	0.646	0.000	0.000	0.000	0.000
464	A	680	VAL	0	-0.063	-0.036	13.282	-1.446	-1.446	0.000	0.000	0.000	0.000
465	A	681	GLU	-1	-0.833	-0.899	15.417	-18.468	-18.468	0.000	0.000	0.000	0.000
466	A	682	ILE	0	-0.031	-0.030	17.095	-0.354	-0.354	0.000	0.000	0.000	0.000
467	A	683	GLU	-1	-0.836	-0.889	20.182	-13.948	-13.948	0.000	0.000	0.000	0.000
468	A	684	TRP	0	0.001	-0.028	22.142	0.334	0.334	0.000	0.000	0.000	0.000
469	A	685	GLU	-1	-0.791	-0.874	25.882	-10.676	-10.676	0.000	0.000	0.000	0.000
470	A	686	LEU	0	-0.044	-0.025	28.727	0.195	0.195	0.000	0.000	0.000	0.000
471	A	687	GLN	0	-0.008	0.000	32.110	0.276	0.276	0.000	0.000	0.000	0.000
472	A	688	LYS	1	0.879	0.931	33.605	9.420	9.420	0.000	0.000	0.000	0.000
473	A	689	GLU	-1	-0.859	-0.925	37.871	-7.326	-7.326	0.000	0.000	0.000	0.000
474	A	690	ASN	0	-0.041	-0.034	41.506	0.022	0.022	0.000	0.000	0.000	0.000
475	A	691	SER	0	0.030	0.024	44.321	0.222	0.222	0.000	0.000	0.000	0.000
476	A	692	LYS	1	0.915	0.941	47.334	6.485	6.485	0.000	0.000	0.000	0.000
477	A	693	ARG	1	0.811	0.921	49.874	6.583	6.583	0.000	0.000	0.000	0.000
478	A	694	TRP	0	0.006	0.009	51.715	-0.068	-0.068	0.000	0.000	0.000	0.000
479	A	695	ASN	0	0.002	0.001	53.990	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	696	PRO	0	0.050	0.019	50.495	-0.090	-0.090	0.000	0.000	0.000	0.000
481	A	697	GLU	-1	-0.781	-0.871	46.347	-6.746	-6.746	0.000	0.000	0.000	0.000
482	A	698	ILE	0	0.005	0.016	46.232	0.049	0.049	0.000	0.000	0.000	0.000
483	A	699	GLN	0	-0.039	-0.032	42.568	-0.247	-0.247	0.000	0.000	0.000	0.000
484	A	700	TYR	0	0.065	0.042	39.046	0.138	0.138	0.000	0.000	0.000	0.000
485	A	701	THR	0	-0.011	-0.017	41.688	-0.135	-0.135	0.000	0.000	0.000	0.000
486	A	702	SER	0	0.004	0.017	40.699	-0.075	-0.075	0.000	0.000	0.000	0.000
487	A	703	ASN	0	-0.017	-0.020	43.068	0.050	0.050	0.000	0.000	0.000	0.000
488	A	704	TYR	0	0.036	0.017	45.822	-0.050	-0.050	0.000	0.000	0.000	0.000
489	A	705	ASN	0	-0.030	-0.010	48.112	0.066	0.066	0.000	0.000	0.000	0.000
490	A	706	LYS	1	0.973	0.987	48.439	5.966	5.966	0.000	0.000	0.000	0.000
491	A	707	SER	0	-0.009	-0.016	44.812	0.125	0.125	0.000	0.000	0.000	0.000
492	A	708	VAL	0	-0.016	-0.012	46.070	0.019	0.019	0.000	0.000	0.000	0.000
493	A	709	ASN	0	0.040	0.019	41.273	-0.177	-0.177	0.000	0.000	0.000	0.000
494	A	710	VAL	0	0.021	0.029	39.422	0.166	0.166	0.000	0.000	0.000	0.000
495	A	711	ASP	-1	-0.779	-0.868	39.411	-7.802	-7.802	0.000	0.000	0.000	0.000
496	A	712	PHE	0	-0.024	-0.025	34.386	-0.093	-0.093	0.000	0.000	0.000	0.000
497	A	713	THR	0	-0.057	-0.030	34.416	-0.250	-0.250	0.000	0.000	0.000	0.000
498	A	714	VAL	0	-0.001	-0.007	32.591	-0.073	-0.073	0.000	0.000	0.000	0.000
499	A	715	ASP	-1	-0.786	-0.881	35.584	-8.123	-8.123	0.000	0.000	0.000	0.000
500	A	716	THR	0	-0.051	-0.045	38.007	-0.083	-0.083	0.000	0.000	0.000	0.000
501	A	717	ASN	0	-0.099	-0.042	38.439	0.117	0.117	0.000	0.000	0.000	0.000
502	A	718	GLY	0	-0.016	0.002	34.429	-0.191	-0.191	0.000	0.000	0.000	0.000
503	A	719	VAL	0	-0.012	-0.007	33.225	-0.381	-0.381	0.000	0.000	0.000	0.000
504	A	720	TYR	0	0.012	0.006	31.605	0.188	0.188	0.000	0.000	0.000	0.000
505	A	721	SER	0	-0.002	0.000	33.575	0.158	0.158	0.000	0.000	0.000	0.000
506	A	722	GLU	-1	-0.852	-0.925	32.327	-9.990	-9.990	0.000	0.000	0.000	0.000
507	A	723	PRO	0	-0.042	-0.011	36.291	0.128	0.128	0.000	0.000	0.000	0.000
508	A	724	ARG	1	0.835	0.878	39.091	7.868	7.868	0.000	0.000	0.000	0.000
509	A	725	PRO	0	0.001	0.006	37.877	-0.270	-0.270	0.000	0.000	0.000	0.000
510	A	726	ILE	0	-0.052	-0.024	36.369	0.201	0.201	0.000	0.000	0.000	0.000
511	A	727	GLY	0	0.058	0.045	36.736	-0.253	-0.253	0.000	0.000	0.000	0.000
512	A	728	THR	0	-0.052	-0.107	35.361	-0.139	-0.139	0.000	0.000	0.000	0.000
513	A	729	ARG	1	0.812	0.908	38.263	7.863	7.863	0.000	0.000	0.000	0.000
514	A	730	TYR	0	0.006	0.005	40.134	0.235	0.235	0.000	0.000	0.000	0.000
515	A	731	LEU	0	0.002	0.011	40.499	0.196	0.196	0.000	0.000	0.000	0.000
516	A	732	THR	0	-0.047	-0.041	44.027	0.067	0.067	0.000	0.000	0.000	0.000
517	A	733	ARG	1	0.900	0.961	40.901	7.465	7.465	0.000	0.000	0.000	0.000
518	A	734	ASN	0	-0.024	0.004	47.421	0.107	0.107	0.000	0.000	0.000	0.000
519	A	735	LEU	-1	-0.928	-0.947	48.759	-6.514	-6.514	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:GLY)