FMO DATABASE

FMODB ID: VN281

Calculation Name: 2PQ6-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PQ6

Chain ID: A

ChEMBL ID:

UniProt ID: A6XNC5

Base Structure: X-ray

Registration Date: 2025-10-04

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	460
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9109374.312783
FMO2-HF: Nuclear repulsion	8923384.780873
FMO2-HF: Total energy	-185989.53191
FMO2-MP2: Total energy	-186521.493865

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:8:LYS)

Summations of interaction energy for fragment #1(A:8:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-530.573	-521.723	21.652	-12.772	-17.728	-0.187

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.640 / q_NPA : 1.811

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	10	HIS	0	-0.039	-0.007	2.482	-16.457	-13.442	1.153	-1.783	-2.384	-0.021
4	A	11	VAL	0	0.054	0.041	5.104	6.617	6.694	-0.001	-0.008	-0.068	0.000
26	A	33	HIS	0	-0.037	-0.028	4.235	-0.024	0.103	-0.001	-0.014	-0.112	0.000
29	A	36	GLY	0	0.013	0.013	3.213	0.697	1.203	0.016	-0.236	-0.286	-0.001
30	A	37	PHE	0	-0.048	-0.028	1.916	-49.044	-46.511	6.276	-4.721	-4.088	-0.068
31	A	38	HIS	0	-0.004	-0.012	2.042	-15.516	-13.411	4.757	-2.142	-4.720	-0.024
32	A	39	ILE	0	-0.012	-0.010	2.715	11.772	10.113	0.399	1.604	-0.344	0.000
46	A	65	ASP	-1	-0.850	-0.920	1.890	-142.030	-141.100	8.772	-5.176	-4.525	-0.071
47	A	66	PHE	0	0.028	0.008	4.384	-6.437	-6.296	-0.001	-0.018	-0.122	0.000
98	A	117	PRO	0	-0.041	-0.006	2.750	-0.265	0.810	0.282	-0.278	-1.079	-0.002
5	A	12	VAL	0	0.014	0.015	8.350	-1.087	-1.087	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.028	-0.006	10.728	0.405	0.405	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.025	0.017	13.283	0.491	0.491	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.007	0.007	16.897	0.813	0.813	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.052	-0.017	19.618	0.432	0.432	0.000	0.000	0.000	0.000
10	A	17	PRO	0	-0.031	-0.008	23.224	-0.184	-0.184	0.000	0.000	0.000	0.000
11	A	18	VAL	0	0.048	0.022	24.368	0.892	0.892	0.000	0.000	0.000	0.000
12	A	19	GLN	0	0.047	0.009	22.288	-0.407	-0.407	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.021	-0.009	23.853	-0.685	-0.685	0.000	0.000	0.000	0.000
14	A	21	HIS	0	-0.054	-0.042	22.448	0.690	0.690	0.000	0.000	0.000	0.000
15	A	22	ILE	0	0.036	0.014	18.924	-1.313	-1.313	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.020	0.015	18.909	-2.039	-2.039	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.051	-0.014	19.253	-1.171	-1.171	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.067	0.035	15.542	-1.294	-1.294	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.046	0.021	12.925	-2.510	-2.510	0.000	0.000	0.000	0.000
20	A	27	LYS	1	0.910	0.959	14.125	25.540	25.540	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.015	0.009	13.854	-1.418	-1.418	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.022	0.001	11.072	-2.971	-2.971	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.900	0.942	9.472	30.235	30.235	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.002	0.000	9.701	-2.993	-2.993	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.017	-0.015	8.499	-1.748	-1.748	0.000	0.000	0.000	0.000
27	A	34	LEU	0	0.007	0.004	5.253	-9.059	-9.059	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.819	0.909	7.330	46.384	46.384	0.000	0.000	0.000	0.000
33	A	40	THR	0	0.001	-0.003	6.487	2.361	2.361	0.000	0.000	0.000	0.000
34	A	41	PHE	0	-0.022	-0.015	9.495	2.001	2.001	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.006	0.000	12.559	1.414	1.414	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.019	0.002	15.759	2.054	2.054	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.057	0.022	18.935	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.898	-0.964	22.405	-23.375	-23.375	0.000	0.000	0.000	0.000
39	A	46	TYR	0	0.005	0.000	23.962	0.024	0.024	0.000	0.000	0.000	0.000
40	A	47	ASN	0	-0.055	-0.061	22.559	0.760	0.760	0.000	0.000	0.000	0.000
41	A	48	HIS	0	-0.001	-0.004	17.124	-0.326	-0.326	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.921	0.952	21.364	22.492	22.492	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.911	0.971	24.228	21.702	21.702	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.076	-0.034	18.755	0.259	0.259	0.000	0.000	0.000	0.000
45	A	52	LEU	-1	-0.945	-0.937	19.078	-25.797	-25.797	0.000	0.000	0.000	0.000
48	A	67	ASN	0	-0.033	-0.014	7.466	2.026	2.026	0.000	0.000	0.000	0.000
49	A	68	PHE	0	0.036	0.017	10.042	-0.246	-0.246	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.792	-0.866	12.934	-37.558	-37.558	0.000	0.000	0.000	0.000
51	A	70	SER	0	-0.060	-0.022	15.354	1.576	1.576	0.000	0.000	0.000	0.000
52	A	71	ILE	0	0.029	0.019	19.045	-0.225	-0.225	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.042	0.024	21.672	0.366	0.366	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.806	-0.919	25.257	-22.128	-22.128	0.000	0.000	0.000	0.000
55	A	74	GLY	0	-0.034	-0.002	26.905	0.471	0.471	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.059	-0.014	30.174	0.809	0.809	0.000	0.000	0.000	0.000
57	A	76	THR	0	-0.014	-0.020	31.911	-0.253	-0.253	0.000	0.000	0.000	0.000
58	A	77	PRO	0	-0.018	0.014	33.154	0.480	0.480	0.000	0.000	0.000	0.000
59	A	78	MET	0	-0.040	-0.039	34.941	-0.424	-0.424	0.000	0.000	0.000	0.000
60	A	79	GLU	-1	-0.888	-0.932	37.209	-15.374	-15.374	0.000	0.000	0.000	0.000
61	A	80	GLY	0	-0.022	-0.018	38.225	-0.217	-0.217	0.000	0.000	0.000	0.000
62	A	81	ASP	-1	-0.965	-0.971	39.187	-14.074	-14.074	0.000	0.000	0.000	0.000
63	A	82	GLY	0	-0.024	-0.031	40.268	0.112	0.112	0.000	0.000	0.000	0.000
64	A	83	ASP	-1	-0.947	-0.964	39.534	-14.674	-14.674	0.000	0.000	0.000	0.000
65	A	84	VAL	0	-0.048	-0.021	36.017	-0.196	-0.196	0.000	0.000	0.000	0.000
66	A	85	SER	0	-0.033	-0.010	31.099	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	86	GLN	0	-0.027	-0.032	28.778	0.833	0.833	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.748	-0.856	32.483	-17.184	-17.184	0.000	0.000	0.000	0.000
69	A	88	VAL	0	0.033	0.019	31.115	-0.392	-0.392	0.000	0.000	0.000	0.000
70	A	89	PRO	0	0.062	0.020	32.570	-0.508	-0.508	0.000	0.000	0.000	0.000
71	A	90	THR	0	-0.036	-0.042	34.217	-0.141	-0.141	0.000	0.000	0.000	0.000
72	A	91	LEU	0	0.018	0.000	27.700	-0.356	-0.356	0.000	0.000	0.000	0.000
73	A	92	CYS	0	-0.066	-0.009	30.046	-0.718	-0.718	0.000	0.000	0.000	0.000
74	A	93	GLN	0	-0.004	-0.002	31.312	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	94	SER	0	-0.005	-0.017	29.796	0.082	0.082	0.000	0.000	0.000	0.000
76	A	95	VAL	0	0.014	-0.005	25.814	-0.358	-0.358	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.818	0.895	27.455	18.077	18.077	0.000	0.000	0.000	0.000
78	A	97	LYS	1	0.813	0.908	29.543	19.113	19.113	0.000	0.000	0.000	0.000
79	A	98	ASN	0	-0.028	-0.019	28.752	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	99	PHE	0	0.028	0.021	22.904	-0.451	-0.451	0.000	0.000	0.000	0.000
81	A	100	LEU	0	0.036	0.022	23.087	-1.088	-1.088	0.000	0.000	0.000	0.000
82	A	101	LYS	1	0.983	1.002	23.024	21.185	21.185	0.000	0.000	0.000	0.000
83	A	102	PRO	0	0.034	0.019	22.527	-0.905	-0.905	0.000	0.000	0.000	0.000
84	A	103	TYR	0	0.036	0.014	16.172	-1.758	-1.758	0.000	0.000	0.000	0.000
85	A	104	CYS	0	0.035	0.020	18.349	-2.063	-2.063	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.919	-0.957	19.068	-26.116	-26.116	0.000	0.000	0.000	0.000
87	A	106	LEU	0	-0.037	-0.009	14.130	-1.219	-1.219	0.000	0.000	0.000	0.000
88	A	107	LEU	0	0.027	0.005	13.895	-2.491	-2.491	0.000	0.000	0.000	0.000
89	A	108	THR	0	-0.034	-0.029	14.307	-1.943	-1.943	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.787	0.852	14.143	36.401	36.401	0.000	0.000	0.000	0.000
91	A	110	LEU	0	-0.039	-0.024	10.505	-1.317	-1.317	0.000	0.000	0.000	0.000
92	A	111	ASN	0	0.027	0.006	10.784	-6.774	-6.774	0.000	0.000	0.000	0.000
93	A	112	HIS	0	-0.025	0.005	11.886	-0.884	-0.884	0.000	0.000	0.000	0.000
94	A	113	SER	0	-0.012	0.009	11.182	2.892	2.892	0.000	0.000	0.000	0.000
95	A	114	THR	0	-0.021	-0.022	10.998	-2.193	-2.193	0.000	0.000	0.000	0.000
96	A	115	ASN	0	-0.079	-0.041	10.310	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	116	VAL	0	0.003	0.015	6.366	-2.454	-2.454	0.000	0.000	0.000	0.000
99	A	118	PRO	0	0.043	0.027	5.153	2.896	2.896	0.000	0.000	0.000	0.000
100	A	119	VAL	0	-0.012	-0.010	6.133	-9.677	-9.677	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.036	-0.042	5.162	-3.648	-3.648	0.000	0.000	0.000	0.000
102	A	121	CYS	0	-0.052	-0.005	8.293	1.684	1.684	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.002	0.006	10.656	-2.090	-2.090	0.000	0.000	0.000	0.000
104	A	123	VAL	0	-0.001	-0.006	12.408	0.680	0.680	0.000	0.000	0.000	0.000
105	A	124	SER	0	0.006	-0.003	14.476	-0.356	-0.356	0.000	0.000	0.000	0.000
106	A	125	ASP	-1	-0.756	-0.865	17.556	-25.635	-25.635	0.000	0.000	0.000	0.000
107	A	126	CYS	0	-0.025	-0.012	20.550	0.544	0.544	0.000	0.000	0.000	0.000
108	A	127	CYS	0	-0.011	-0.009	23.538	1.089	1.089	0.000	0.000	0.000	0.000
109	A	128	MET	0	-0.062	0.002	21.418	1.318	1.318	0.000	0.000	0.000	0.000
110	A	129	SER	0	0.079	0.051	22.675	-0.954	-0.954	0.000	0.000	0.000	0.000
111	A	130	PHE	0	0.035	0.008	21.353	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	131	THR	0	-0.024	-0.032	19.131	-0.393	-0.393	0.000	0.000	0.000	0.000
113	A	132	ILE	0	-0.024	-0.010	20.213	-1.332	-1.332	0.000	0.000	0.000	0.000
114	A	133	GLN	0	-0.042	-0.019	22.434	0.278	0.278	0.000	0.000	0.000	0.000
115	A	134	ALA	0	0.022	0.003	19.578	-0.402	-0.402	0.000	0.000	0.000	0.000
116	A	135	ALA	0	-0.041	-0.022	17.793	-1.333	-1.333	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.957	-0.959	18.329	-25.324	-25.324	0.000	0.000	0.000	0.000
118	A	137	GLU	-1	-0.899	-0.951	20.376	-26.016	-26.016	0.000	0.000	0.000	0.000
119	A	138	PHE	0	-0.078	-0.052	15.355	-0.324	-0.324	0.000	0.000	0.000	0.000
120	A	139	GLU	-1	-0.974	-0.973	15.205	-33.392	-33.392	0.000	0.000	0.000	0.000
121	A	140	LEU	0	-0.038	-0.020	11.125	-2.915	-2.915	0.000	0.000	0.000	0.000
122	A	141	PRO	0	-0.010	0.000	12.533	1.972	1.972	0.000	0.000	0.000	0.000
123	A	142	ASN	0	0.017	0.016	14.061	-3.614	-3.614	0.000	0.000	0.000	0.000
124	A	143	VAL	0	-0.035	-0.006	15.392	1.803	1.803	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.032	0.009	17.161	-0.651	-0.651	0.000	0.000	0.000	0.000
126	A	145	TYR	0	0.026	0.009	18.154	-0.223	-0.223	0.000	0.000	0.000	0.000
127	A	146	PHE	0	-0.003	-0.009	20.152	0.653	0.653	0.000	0.000	0.000	0.000
128	A	147	SER	0	-0.025	-0.017	23.624	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	148	SER	0	-0.029	-0.046	24.509	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	149	SER	0	0.009	0.016	27.458	-0.534	-0.534	0.000	0.000	0.000	0.000
131	A	150	ALA	0	0.032	-0.006	29.488	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	151	CYS	0	-0.023	-0.001	30.352	0.435	0.435	0.000	0.000	0.000	0.000
133	A	152	SER	0	0.016	-0.009	30.918	0.560	0.560	0.000	0.000	0.000	0.000
134	A	153	LEU	0	0.011	0.019	27.037	0.152	0.152	0.000	0.000	0.000	0.000
135	A	154	LEU	0	-0.005	-0.005	30.769	0.233	0.233	0.000	0.000	0.000	0.000
136	A	155	ASN	0	-0.003	-0.010	33.945	0.843	0.843	0.000	0.000	0.000	0.000
137	A	156	VAL	0	0.021	0.016	30.818	0.340	0.340	0.000	0.000	0.000	0.000
138	A	157	MET	0	-0.040	-0.015	31.027	0.048	0.048	0.000	0.000	0.000	0.000
139	A	158	HIS	0	-0.043	-0.023	34.023	0.629	0.629	0.000	0.000	0.000	0.000
140	A	159	PHE	0	0.011	0.012	35.470	0.533	0.533	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.853	0.897	37.116	16.928	16.928	0.000	0.000	0.000	0.000
142	A	161	SER	0	-0.025	-0.022	39.576	0.513	0.513	0.000	0.000	0.000	0.000
143	A	162	PHE	0	0.015	-0.013	40.194	0.492	0.492	0.000	0.000	0.000	0.000
144	A	163	VAL	0	0.031	0.032	42.092	0.397	0.397	0.000	0.000	0.000	0.000
145	A	164	GLU	-1	-0.879	-0.933	41.948	-15.016	-15.016	0.000	0.000	0.000	0.000
146	A	165	ARG	1	0.875	0.944	45.175	14.186	14.186	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.023	-0.004	47.839	0.296	0.296	0.000	0.000	0.000	0.000
148	A	167	ILE	0	-0.086	-0.036	46.909	0.225	0.225	0.000	0.000	0.000	0.000
149	A	168	ILE	0	-0.008	0.009	41.890	0.070	0.070	0.000	0.000	0.000	0.000
150	A	169	PRO	0	0.010	0.002	45.493	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	170	PHE	0	0.002	-0.005	45.966	0.313	0.313	0.000	0.000	0.000	0.000
152	A	171	LYS	1	0.936	0.966	49.759	11.031	11.031	0.000	0.000	0.000	0.000
153	A	172	ASP	-1	-0.837	-0.908	53.068	-11.289	-11.289	0.000	0.000	0.000	0.000
154	A	173	GLU	-1	-0.881	-0.961	50.997	-12.302	-12.302	0.000	0.000	0.000	0.000
155	A	174	SER	0	-0.075	-0.047	52.882	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	175	TYR	0	-0.003	-0.009	47.119	0.008	0.008	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.009	0.002	48.137	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	177	THR	0	-0.051	-0.031	51.640	0.091	0.091	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.024	-0.010	54.739	0.024	0.024	0.000	0.000	0.000	0.000
160	A	179	GLY	0	0.083	0.052	54.528	0.105	0.105	0.000	0.000	0.000	0.000
161	A	180	CYS	0	-0.067	-0.007	51.256	-0.225	-0.225	0.000	0.000	0.000	0.000
162	A	181	LEU	0	0.049	0.020	46.630	-0.223	-0.223	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.940	-0.980	48.526	-12.090	-12.090	0.000	0.000	0.000	0.000
164	A	183	THR	0	-0.072	-0.039	50.080	0.088	0.088	0.000	0.000	0.000	0.000
165	A	184	LYS	1	0.868	0.943	47.583	12.963	12.963	0.000	0.000	0.000	0.000
166	A	185	VAL	0	0.006	-0.004	42.996	0.066	0.066	0.000	0.000	0.000	0.000
167	A	186	ASP	-1	-0.929	-0.975	45.015	-13.286	-13.286	0.000	0.000	0.000	0.000
168	A	187	TRP	0	-0.031	-0.017	43.149	0.194	0.194	0.000	0.000	0.000	0.000
169	A	188	ILE	0	0.007	0.017	39.084	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	189	PRO	0	0.014	-0.003	39.576	0.029	0.029	0.000	0.000	0.000	0.000
171	A	190	GLY	0	0.040	0.020	38.425	-0.434	-0.434	0.000	0.000	0.000	0.000
172	A	191	LEU	0	-0.040	-0.016	38.040	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.793	0.884	40.203	16.015	16.015	0.000	0.000	0.000	0.000
174	A	193	ASN	0	-0.022	-0.031	43.779	0.579	0.579	0.000	0.000	0.000	0.000
175	A	194	PHE	0	0.043	0.013	38.648	0.075	0.075	0.000	0.000	0.000	0.000
176	A	195	ARG	1	0.830	0.889	44.356	13.795	13.795	0.000	0.000	0.000	0.000
177	A	196	LEU	0	0.045	0.015	44.507	-0.391	-0.391	0.000	0.000	0.000	0.000
178	A	197	LYS	1	0.819	0.906	44.217	13.339	13.339	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.745	-0.854	41.972	-14.369	-14.369	0.000	0.000	0.000	0.000
180	A	199	ILE	0	-0.023	0.005	39.404	-0.462	-0.462	0.000	0.000	0.000	0.000
181	A	200	VAL	0	-0.014	-0.002	34.169	0.107	0.107	0.000	0.000	0.000	0.000
182	A	201	ASP	-1	-0.860	-0.937	37.361	-15.764	-15.764	0.000	0.000	0.000	0.000
183	A	202	PHE	0	0.046	0.002	33.208	0.274	0.274	0.000	0.000	0.000	0.000
184	A	203	ILE	0	-0.006	0.008	38.739	0.186	0.186	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.854	0.948	41.438	14.971	14.971	0.000	0.000	0.000	0.000
186	A	205	THR	0	0.004	-0.011	42.473	0.210	0.210	0.000	0.000	0.000	0.000
187	A	206	THR	0	-0.009	-0.012	44.870	0.058	0.058	0.000	0.000	0.000	0.000
188	A	207	ASN	0	-0.025	-0.007	43.535	0.414	0.414	0.000	0.000	0.000	0.000
189	A	208	PRO	0	-0.023	-0.013	44.633	-0.234	-0.234	0.000	0.000	0.000	0.000
190	A	209	ASN	0	-0.019	-0.013	42.346	-0.307	-0.307	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.794	-0.874	39.702	-15.634	-15.634	0.000	0.000	0.000	0.000
192	A	211	ILE	0	-0.016	-0.008	35.524	-0.366	-0.366	0.000	0.000	0.000	0.000
193	A	212	MET	0	-0.005	0.000	32.740	-0.628	-0.628	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.007	0.006	35.372	-0.536	-0.536	0.000	0.000	0.000	0.000
195	A	214	GLU	-1	-0.818	-0.938	36.670	-16.132	-16.132	0.000	0.000	0.000	0.000
196	A	215	PHE	0	-0.076	-0.027	27.913	-0.495	-0.495	0.000	0.000	0.000	0.000
197	A	216	PHE	0	0.014	-0.012	29.374	-0.707	-0.707	0.000	0.000	0.000	0.000
198	A	217	ILE	0	0.010	0.020	32.940	-0.318	-0.318	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.826	-0.886	30.726	-20.125	-20.125	0.000	0.000	0.000	0.000
200	A	219	VAL	0	-0.070	-0.039	27.553	-0.668	-0.668	0.000	0.000	0.000	0.000
201	A	220	ALA	0	0.003	-0.008	29.236	-0.553	-0.553	0.000	0.000	0.000	0.000
202	A	221	ASP	-1	-0.839	-0.911	31.368	-17.925	-17.925	0.000	0.000	0.000	0.000
203	A	222	ARG	1	0.786	0.894	27.130	21.419	21.419	0.000	0.000	0.000	0.000
204	A	223	VAL	0	-0.021	0.008	26.037	-1.015	-1.015	0.000	0.000	0.000	0.000
205	A	224	ASN	0	0.019	0.009	26.510	0.350	0.350	0.000	0.000	0.000	0.000
206	A	225	LYS	1	0.892	0.933	27.372	19.473	19.473	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.889	-0.943	23.836	-23.746	-23.746	0.000	0.000	0.000	0.000
208	A	227	THR	0	-0.030	-0.014	22.841	-1.433	-1.433	0.000	0.000	0.000	0.000
209	A	228	THR	0	-0.008	-0.008	18.827	0.436	0.436	0.000	0.000	0.000	0.000
210	A	229	ILE	0	-0.027	-0.012	20.502	-0.903	-0.903	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.013	-0.007	16.543	0.353	0.353	0.000	0.000	0.000	0.000
212	A	231	LEU	0	0.046	0.025	20.981	0.574	0.574	0.000	0.000	0.000	0.000
213	A	232	ASN	0	0.046	0.027	22.613	-0.787	-0.787	0.000	0.000	0.000	0.000
214	A	233	THR	0	-0.013	-0.042	23.663	0.978	0.978	0.000	0.000	0.000	0.000
215	A	234	PHE	0	0.020	0.004	25.242	-0.924	-0.924	0.000	0.000	0.000	0.000
216	A	235	ASN	0	0.073	0.025	27.582	0.277	0.277	0.000	0.000	0.000	0.000
217	A	236	GLU	-1	-0.889	-0.960	30.092	-19.692	-19.692	0.000	0.000	0.000	0.000
218	A	237	LEU	0	-0.052	0.006	30.298	0.599	0.599	0.000	0.000	0.000	0.000
219	A	238	GLU	-1	-0.685	-0.822	30.474	-19.753	-19.753	0.000	0.000	0.000	0.000
220	A	239	SER	0	0.017	0.024	33.440	-0.138	-0.138	0.000	0.000	0.000	0.000
221	A	240	ASP	-1	-0.842	-0.923	34.400	-16.369	-16.369	0.000	0.000	0.000	0.000
222	A	241	VAL	0	-0.006	0.002	33.014	0.136	0.136	0.000	0.000	0.000	0.000
223	A	242	ILE	0	0.005	0.009	29.395	-0.324	-0.324	0.000	0.000	0.000	0.000
224	A	243	ASN	0	-0.022	-0.010	31.872	-0.649	-0.649	0.000	0.000	0.000	0.000
225	A	244	ALA	0	0.003	0.016	34.276	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	245	LEU	0	-0.009	0.005	29.926	0.009	0.009	0.000	0.000	0.000	0.000
227	A	246	SER	0	-0.053	-0.023	30.208	-0.117	-0.117	0.000	0.000	0.000	0.000
228	A	247	SER	0	-0.047	-0.037	31.220	-0.068	-0.068	0.000	0.000	0.000	0.000
229	A	248	THR	0	-0.042	-0.017	32.250	0.270	0.270	0.000	0.000	0.000	0.000
230	A	249	ILE	0	0.026	-0.003	26.510	-0.164	-0.164	0.000	0.000	0.000	0.000
231	A	250	PRO	0	-0.001	0.007	27.423	-0.187	-0.187	0.000	0.000	0.000	0.000
232	A	251	SER	0	-0.039	-0.007	22.538	-0.132	-0.132	0.000	0.000	0.000	0.000
233	A	252	ILE	0	0.034	0.019	23.240	-1.153	-1.153	0.000	0.000	0.000	0.000
234	A	253	TYR	0	0.014	-0.005	21.417	0.275	0.275	0.000	0.000	0.000	0.000
235	A	254	PRO	0	-0.014	0.001	22.703	-0.820	-0.820	0.000	0.000	0.000	0.000
236	A	255	ILE	0	0.015	0.004	17.756	-0.592	-0.592	0.000	0.000	0.000	0.000
237	A	256	GLY	0	0.001	0.027	20.493	-0.935	-0.935	0.000	0.000	0.000	0.000
238	A	257	PRO	0	0.000	-0.017	22.911	0.414	0.414	0.000	0.000	0.000	0.000
239	A	258	LEU	0	0.047	0.001	18.734	-0.218	-0.218	0.000	0.000	0.000	0.000
240	A	259	PRO	0	0.015	0.002	20.403	-0.931	-0.931	0.000	0.000	0.000	0.000
241	A	260	SER	0	0.015	-0.014	22.301	0.117	0.117	0.000	0.000	0.000	0.000
242	A	261	LEU	0	0.000	0.009	17.104	-0.200	-0.200	0.000	0.000	0.000	0.000
243	A	262	LEU	0	-0.027	-0.004	16.337	-1.092	-1.092	0.000	0.000	0.000	0.000
244	A	263	LYS	1	0.892	0.945	18.402	21.547	21.547	0.000	0.000	0.000	0.000
245	A	264	GLN	0	-0.043	-0.022	20.606	1.367	1.367	0.000	0.000	0.000	0.000
246	A	265	THR	0	-0.037	-0.020	13.813	-1.160	-1.160	0.000	0.000	0.000	0.000
247	A	266	PRO	0	-0.031	-0.029	14.952	0.361	0.361	0.000	0.000	0.000	0.000
248	A	267	GLN	0	-0.019	-0.017	12.787	0.061	0.061	0.000	0.000	0.000	0.000
249	A	268	ILE	0	0.026	0.019	13.390	-1.933	-1.933	0.000	0.000	0.000	0.000
250	A	269	HIS	0	-0.095	-0.057	14.969	0.467	0.467	0.000	0.000	0.000	0.000
251	A	270	GLN	0	0.011	0.019	10.195	2.831	2.831	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.055	-0.034	8.380	-2.647	-2.647	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.874	-0.919	13.025	-31.222	-31.222	0.000	0.000	0.000	0.000
254	A	273	SER	0	-0.033	-0.040	16.246	0.815	0.815	0.000	0.000	0.000	0.000
255	A	274	LEU	0	-0.058	-0.012	19.022	1.433	1.433	0.000	0.000	0.000	0.000
256	A	275	ASP	-1	-0.809	-0.902	15.400	-33.581	-33.581	0.000	0.000	0.000	0.000
257	A	276	SER	0	-0.028	-0.003	18.623	0.395	0.395	0.000	0.000	0.000	0.000
258	A	277	ASN	0	-0.065	-0.032	21.058	0.045	0.045	0.000	0.000	0.000	0.000
259	A	278	LEU	0	0.011	0.019	24.600	-0.076	-0.076	0.000	0.000	0.000	0.000
260	A	279	TRP	0	0.043	0.014	27.374	0.285	0.285	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.828	0.911	29.722	16.647	16.647	0.000	0.000	0.000	0.000
262	A	281	GLU	-1	-0.771	-0.880	31.728	-16.627	-16.627	0.000	0.000	0.000	0.000
263	A	282	ASP	-1	-0.844	-0.936	27.184	-20.753	-20.753	0.000	0.000	0.000	0.000
264	A	283	THR	0	-0.030	-0.026	30.608	-0.165	-0.165	0.000	0.000	0.000	0.000
265	A	284	GLU	-1	-0.869	-0.919	32.228	-15.575	-15.575	0.000	0.000	0.000	0.000
266	A	285	CYS	0	-0.030	-0.012	32.712	0.419	0.419	0.000	0.000	0.000	0.000
267	A	286	LEU	0	-0.017	-0.015	30.236	-0.364	-0.364	0.000	0.000	0.000	0.000
268	A	287	ASP	-1	-0.853	-0.919	34.988	-16.040	-16.040	0.000	0.000	0.000	0.000
269	A	288	TRP	0	0.005	-0.005	37.560	0.297	0.297	0.000	0.000	0.000	0.000
270	A	289	LEU	0	-0.047	-0.031	35.489	0.316	0.316	0.000	0.000	0.000	0.000
271	A	290	GLU	-1	-0.879	-0.926	36.147	-16.207	-16.207	0.000	0.000	0.000	0.000
272	A	291	SER	0	-0.068	-0.021	39.526	0.343	0.343	0.000	0.000	0.000	0.000
273	A	292	LYS	1	0.812	0.917	42.234	14.025	14.025	0.000	0.000	0.000	0.000
274	A	293	GLU	-1	-0.866	-0.934	42.571	-13.328	-13.328	0.000	0.000	0.000	0.000
275	A	294	PRO	0	-0.013	0.004	41.314	-0.235	-0.235	0.000	0.000	0.000	0.000
276	A	295	GLY	0	-0.048	-0.022	40.928	0.299	0.299	0.000	0.000	0.000	0.000
277	A	296	SER	0	-0.055	-0.048	42.232	0.205	0.205	0.000	0.000	0.000	0.000
278	A	297	VAL	0	-0.012	-0.007	40.406	0.304	0.304	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.016	-0.008	41.218	-0.269	-0.269	0.000	0.000	0.000	0.000
280	A	299	TYR	0	0.006	-0.017	32.352	0.075	0.075	0.000	0.000	0.000	0.000
281	A	300	VAL	0	-0.004	-0.006	38.509	0.059	0.059	0.000	0.000	0.000	0.000
282	A	301	ASN	0	0.038	0.009	32.305	0.060	0.060	0.000	0.000	0.000	0.000
283	A	302	PHE	0	0.011	0.000	35.678	-0.143	-0.143	0.000	0.000	0.000	0.000
284	A	303	GLY	0	-0.009	0.005	32.803	-0.183	-0.183	0.000	0.000	0.000	0.000
285	A	304	SER	0	-0.001	-0.014	31.424	0.341	0.341	0.000	0.000	0.000	0.000
286	A	305	THR	0	-0.049	-0.029	31.097	0.201	0.201	0.000	0.000	0.000	0.000
287	A	306	THR	0	-0.005	0.004	33.756	0.243	0.243	0.000	0.000	0.000	0.000
288	A	307	VAL	0	0.038	0.044	37.520	0.003	0.003	0.000	0.000	0.000	0.000
289	A	308	MET	0	-0.038	-0.005	40.519	0.284	0.284	0.000	0.000	0.000	0.000
290	A	309	THR	0	0.027	0.007	43.468	0.147	0.147	0.000	0.000	0.000	0.000
291	A	310	PRO	0	0.051	0.011	47.186	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.906	-0.960	49.120	-11.637	-11.637	0.000	0.000	0.000	0.000
293	A	312	GLN	0	0.063	0.021	46.117	-0.102	-0.102	0.000	0.000	0.000	0.000
294	A	313	LEU	0	0.017	0.018	44.377	-0.039	-0.039	0.000	0.000	0.000	0.000
295	A	314	LEU	0	0.012	0.011	47.258	0.012	0.012	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.796	-0.871	50.137	-11.443	-11.443	0.000	0.000	0.000	0.000
297	A	316	PHE	0	0.027	-0.003	43.956	0.009	0.009	0.000	0.000	0.000	0.000
298	A	317	ALA	0	0.008	0.014	47.384	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	318	TRP	0	0.015	-0.010	48.550	0.124	0.124	0.000	0.000	0.000	0.000
300	A	319	GLY	0	0.009	0.007	49.811	0.184	0.184	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.018	-0.006	44.053	0.046	0.046	0.000	0.000	0.000	0.000
302	A	321	ALA	0	0.009	0.027	48.206	0.060	0.060	0.000	0.000	0.000	0.000
303	A	322	ASN	0	-0.004	-0.022	51.216	0.199	0.199	0.000	0.000	0.000	0.000
304	A	323	CYS	0	-0.090	-0.025	48.712	0.102	0.102	0.000	0.000	0.000	0.000
305	A	324	LYS	1	0.817	0.898	51.336	11.222	11.222	0.000	0.000	0.000	0.000
306	A	325	LYS	1	0.919	0.947	46.859	12.197	12.197	0.000	0.000	0.000	0.000
307	A	326	SER	0	0.050	0.029	44.509	0.031	0.031	0.000	0.000	0.000	0.000
308	A	327	PHE	0	-0.014	-0.009	42.824	-0.159	-0.159	0.000	0.000	0.000	0.000
309	A	328	LEU	0	0.030	0.026	35.995	0.063	0.063	0.000	0.000	0.000	0.000
310	A	329	TRP	0	-0.030	-0.027	39.146	-0.074	-0.074	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.027	-0.015	33.696	0.033	0.033	0.000	0.000	0.000	0.000
312	A	331	ILE	0	-0.022	-0.020	37.147	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	332	ARG	1	0.918	0.965	33.210	17.296	17.296	0.000	0.000	0.000	0.000
314	A	333	PRO	0	-0.019	-0.010	39.424	0.056	0.056	0.000	0.000	0.000	0.000
315	A	334	ASP	-1	-0.901	-0.958	40.120	-14.930	-14.930	0.000	0.000	0.000	0.000
316	A	335	LEU	0	0.004	0.005	36.716	0.009	0.009	0.000	0.000	0.000	0.000
317	A	336	VAL	0	-0.025	0.010	41.340	0.065	0.065	0.000	0.000	0.000	0.000
318	A	337	ILE	0	0.071	0.036	44.249	0.262	0.262	0.000	0.000	0.000	0.000
319	A	338	GLY	0	-0.003	-0.008	47.411	0.206	0.206	0.000	0.000	0.000	0.000
320	A	339	GLY	0	0.001	-0.019	46.439	0.191	0.191	0.000	0.000	0.000	0.000
321	A	340	SER	0	0.016	-0.004	46.380	0.095	0.095	0.000	0.000	0.000	0.000
322	A	341	VAL	0	-0.023	-0.010	47.656	0.122	0.122	0.000	0.000	0.000	0.000
323	A	342	ILE	0	-0.040	-0.014	48.769	0.248	0.248	0.000	0.000	0.000	0.000
324	A	343	PHE	0	-0.043	-0.011	44.667	0.051	0.051	0.000	0.000	0.000	0.000
325	A	344	SER	0	0.014	-0.008	49.538	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	345	SER	0	0.031	0.011	52.639	-0.211	-0.211	0.000	0.000	0.000	0.000
327	A	346	GLU	-1	-0.881	-0.921	54.815	-10.894	-10.894	0.000	0.000	0.000	0.000
328	A	347	PHE	0	0.012	0.001	47.448	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	348	THR	0	-0.007	-0.021	49.596	-0.175	-0.175	0.000	0.000	0.000	0.000
330	A	349	ASN	0	-0.035	-0.029	51.505	-0.166	-0.166	0.000	0.000	0.000	0.000
331	A	350	GLU	-1	-0.854	-0.879	53.571	-11.177	-11.177	0.000	0.000	0.000	0.000
332	A	351	ILE	0	-0.003	-0.003	47.115	-0.041	-0.041	0.000	0.000	0.000	0.000
333	A	352	ALA	0	-0.010	0.017	49.410	-0.235	-0.235	0.000	0.000	0.000	0.000
334	A	353	ASP	-1	-0.879	-0.926	49.643	-11.943	-11.943	0.000	0.000	0.000	0.000
335	A	354	ARG	1	0.703	0.824	47.966	11.748	11.748	0.000	0.000	0.000	0.000
336	A	355	GLY	0	0.007	-0.002	45.249	-0.295	-0.295	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.018	0.000	39.425	0.109	0.109	0.000	0.000	0.000	0.000
338	A	357	ILE	0	-0.016	-0.014	41.258	-0.145	-0.145	0.000	0.000	0.000	0.000
339	A	358	ALA	0	0.044	0.027	36.599	0.044	0.044	0.000	0.000	0.000	0.000
340	A	359	SER	0	-0.012	-0.034	35.979	0.137	0.137	0.000	0.000	0.000	0.000
341	A	360	TRP	0	-0.074	-0.048	26.526	-0.181	-0.181	0.000	0.000	0.000	0.000
342	A	361	CYS	0	0.014	0.012	31.133	0.372	0.372	0.000	0.000	0.000	0.000
343	A	362	PRO	0	0.017	0.033	27.494	-0.589	-0.589	0.000	0.000	0.000	0.000
344	A	363	GLN	0	0.036	0.011	28.054	0.756	0.756	0.000	0.000	0.000	0.000
345	A	364	ASP	-1	-0.919	-0.959	25.331	-22.538	-22.538	0.000	0.000	0.000	0.000
346	A	365	LYS	1	0.989	0.993	26.045	21.430	21.430	0.000	0.000	0.000	0.000
347	A	366	VAL	0	-0.002	0.007	28.972	0.578	0.578	0.000	0.000	0.000	0.000
348	A	367	LEU	0	-0.005	-0.010	29.919	0.498	0.498	0.000	0.000	0.000	0.000
349	A	368	ASN	0	-0.072	-0.052	27.583	0.547	0.547	0.000	0.000	0.000	0.000
350	A	369	HIS	0	0.016	0.029	31.431	0.207	0.207	0.000	0.000	0.000	0.000
351	A	370	PRO	0	0.010	-0.002	34.234	0.269	0.269	0.000	0.000	0.000	0.000
352	A	371	SER	0	0.004	-0.005	37.185	0.412	0.412	0.000	0.000	0.000	0.000
353	A	372	ILE	0	-0.054	-0.017	35.844	0.407	0.407	0.000	0.000	0.000	0.000
354	A	373	GLY	0	0.007	-0.003	38.687	-0.099	-0.099	0.000	0.000	0.000	0.000
355	A	374	GLY	0	-0.059	-0.040	39.460	0.078	0.078	0.000	0.000	0.000	0.000
356	A	375	PHE	0	-0.028	-0.017	32.500	-0.069	-0.069	0.000	0.000	0.000	0.000
357	A	376	LEU	0	-0.018	-0.006	38.043	0.090	0.090	0.000	0.000	0.000	0.000
358	A	377	THR	0	0.062	0.025	34.448	-0.297	-0.297	0.000	0.000	0.000	0.000
359	A	378	HIS	1	0.843	0.912	35.867	16.433	16.433	0.000	0.000	0.000	0.000
360	A	379	CYS	0	-0.034	-0.001	34.876	-0.097	-0.097	0.000	0.000	0.000	0.000
361	A	380	GLY	0	0.127	0.074	32.414	0.127	0.127	0.000	0.000	0.000	0.000
362	A	381	TRP	0	-0.019	0.000	26.653	0.154	0.154	0.000	0.000	0.000	0.000
363	A	382	ASN	0	-0.054	-0.026	24.720	-0.950	-0.950	0.000	0.000	0.000	0.000
364	A	383	SER	0	0.028	0.015	27.364	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	384	THR	0	-0.027	-0.023	30.377	0.446	0.446	0.000	0.000	0.000	0.000
366	A	385	THR	0	-0.019	-0.017	26.708	-0.149	-0.149	0.000	0.000	0.000	0.000
367	A	386	GLU	-1	-0.893	-0.941	25.255	-22.819	-22.819	0.000	0.000	0.000	0.000
368	A	387	SER	0	0.026	0.000	28.215	0.191	0.191	0.000	0.000	0.000	0.000
369	A	388	ILE	0	-0.020	-0.002	30.467	0.353	0.353	0.000	0.000	0.000	0.000
370	A	389	CYS	0	-0.092	-0.024	26.612	-0.252	-0.252	0.000	0.000	0.000	0.000
371	A	390	ALA	0	0.039	0.034	28.872	0.013	0.013	0.000	0.000	0.000	0.000
372	A	391	GLY	0	-0.011	0.006	31.222	0.441	0.441	0.000	0.000	0.000	0.000
373	A	392	VAL	0	-0.054	-0.018	34.237	0.682	0.682	0.000	0.000	0.000	0.000
374	A	393	PRO	0	-0.004	0.007	36.122	-0.255	-0.255	0.000	0.000	0.000	0.000
375	A	394	MET	0	-0.023	0.002	34.251	-0.197	-0.197	0.000	0.000	0.000	0.000
376	A	395	LEU	0	-0.024	-0.015	38.914	0.417	0.417	0.000	0.000	0.000	0.000
377	A	397	TRP	0	-0.004	0.002	40.410	0.213	0.213	0.000	0.000	0.000	0.000
378	A	398	PRO	0	-0.021	0.004	39.579	-0.326	-0.326	0.000	0.000	0.000	0.000
379	A	399	PHE	0	-0.031	-0.023	38.003	0.366	0.366	0.000	0.000	0.000	0.000
380	A	400	PHE	0	0.021	0.003	33.402	0.110	0.110	0.000	0.000	0.000	0.000
381	A	401	ALA	0	0.016	0.005	33.622	-0.383	-0.383	0.000	0.000	0.000	0.000
382	A	402	ASP	-1	-0.793	-0.886	31.220	-19.183	-19.183	0.000	0.000	0.000	0.000
383	A	403	GLN	0	0.051	0.042	34.231	0.644	0.644	0.000	0.000	0.000	0.000
384	A	404	PRO	0	-0.018	-0.007	36.721	0.237	0.237	0.000	0.000	0.000	0.000
385	A	405	THR	0	-0.021	-0.024	35.607	0.159	0.159	0.000	0.000	0.000	0.000
386	A	406	ASP	-1	-0.772	-0.897	33.011	-18.929	-18.929	0.000	0.000	0.000	0.000
387	A	407	CYS	0	-0.018	-0.004	36.246	0.277	0.277	0.000	0.000	0.000	0.000
388	A	408	ARG	1	0.842	0.933	39.626	14.470	14.470	0.000	0.000	0.000	0.000
389	A	409	PHE	0	0.052	0.011	37.045	0.264	0.264	0.000	0.000	0.000	0.000
390	A	410	ILE	0	-0.004	-0.011	35.662	0.176	0.176	0.000	0.000	0.000	0.000
391	A	411	CYS	0	-0.083	-0.029	39.159	0.269	0.269	0.000	0.000	0.000	0.000
392	A	412	ASN	0	-0.061	-0.029	42.509	0.266	0.266	0.000	0.000	0.000	0.000
393	A	413	GLU	-1	-0.864	-0.893	38.621	-15.493	-15.493	0.000	0.000	0.000	0.000
394	A	414	TRP	0	-0.032	-0.046	33.850	-0.028	-0.028	0.000	0.000	0.000	0.000
395	A	415	GLU	-1	-0.895	-0.927	39.439	-13.801	-13.801	0.000	0.000	0.000	0.000
396	A	416	ILE	0	0.006	-0.007	35.898	0.125	0.125	0.000	0.000	0.000	0.000
397	A	417	GLY	0	0.061	-0.001	39.939	-0.208	-0.208	0.000	0.000	0.000	0.000
398	A	418	MET	0	-0.071	-0.044	41.786	0.429	0.429	0.000	0.000	0.000	0.000
399	A	419	GLU	-1	-0.804	-0.900	43.429	-14.150	-14.150	0.000	0.000	0.000	0.000
400	A	420	ILE	0	-0.055	-0.024	43.587	0.328	0.328	0.000	0.000	0.000	0.000
401	A	421	ASP	-1	-0.850	-0.925	45.819	-12.677	-12.677	0.000	0.000	0.000	0.000
402	A	422	THR	0	0.031	-0.009	45.495	0.009	0.009	0.000	0.000	0.000	0.000
403	A	423	ASN	0	-0.049	-0.023	47.295	-0.189	-0.189	0.000	0.000	0.000	0.000
404	A	424	VAL	0	0.017	0.021	47.167	0.276	0.276	0.000	0.000	0.000	0.000
405	A	425	LYS	1	0.938	0.968	49.773	11.793	11.793	0.000	0.000	0.000	0.000
406	A	426	ARG	1	0.869	0.898	51.677	11.301	11.301	0.000	0.000	0.000	0.000
407	A	427	GLU	-1	-0.892	-0.931	52.682	-10.816	-10.816	0.000	0.000	0.000	0.000
408	A	428	GLU	-1	-0.913	-0.963	52.659	-11.595	-11.595	0.000	0.000	0.000	0.000
409	A	429	LEU	0	0.012	0.015	45.991	-0.166	-0.166	0.000	0.000	0.000	0.000
410	A	430	ALA	0	0.026	0.015	49.083	-0.188	-0.188	0.000	0.000	0.000	0.000
411	A	431	LYS	1	0.852	0.919	51.167	10.919	10.919	0.000	0.000	0.000	0.000
412	A	432	LEU	0	0.004	0.002	47.440	-0.065	-0.065	0.000	0.000	0.000	0.000
413	A	433	ILE	0	0.038	0.011	45.332	-0.200	-0.200	0.000	0.000	0.000	0.000
414	A	434	ASN	0	-0.044	-0.023	47.310	-0.105	-0.105	0.000	0.000	0.000	0.000
415	A	435	GLU	-1	-0.853	-0.936	48.833	-12.248	-12.248	0.000	0.000	0.000	0.000
416	A	436	VAL	0	-0.019	-0.016	42.597	-0.083	-0.083	0.000	0.000	0.000	0.000
417	A	437	ILE	0	-0.032	-0.002	43.054	-0.075	-0.075	0.000	0.000	0.000	0.000
418	A	438	ALA	0	-0.026	-0.013	46.234	0.063	0.063	0.000	0.000	0.000	0.000
419	A	439	GLY	0	-0.017	0.007	49.665	0.177	0.177	0.000	0.000	0.000	0.000
420	A	440	ASP	-1	-0.864	-0.945	49.530	-12.022	-12.022	0.000	0.000	0.000	0.000
421	A	441	LYS	1	0.873	0.933	47.859	12.235	12.235	0.000	0.000	0.000	0.000
422	A	442	GLY	0	0.087	0.057	45.327	-0.293	-0.293	0.000	0.000	0.000	0.000
423	A	443	LYS	1	0.864	0.937	44.336	12.197	12.197	0.000	0.000	0.000	0.000
424	A	444	LYS	1	0.880	0.948	44.511	12.287	12.287	0.000	0.000	0.000	0.000
425	A	445	MET	0	-0.004	0.029	41.960	-0.275	-0.275	0.000	0.000	0.000	0.000
426	A	446	LYS	1	0.918	0.944	37.328	15.682	15.682	0.000	0.000	0.000	0.000
427	A	447	GLN	0	-0.063	-0.038	39.537	-0.347	-0.347	0.000	0.000	0.000	0.000
428	A	448	LYS	1	0.898	0.942	39.566	14.057	14.057	0.000	0.000	0.000	0.000
429	A	449	ALA	0	0.035	0.023	36.294	-0.494	-0.494	0.000	0.000	0.000	0.000
430	A	450	MET	0	-0.008	-0.003	35.088	-0.714	-0.714	0.000	0.000	0.000	0.000
431	A	451	GLU	-1	-0.934	-0.955	35.155	-15.806	-15.806	0.000	0.000	0.000	0.000
432	A	452	LEU	0	-0.026	-0.016	33.441	-0.439	-0.439	0.000	0.000	0.000	0.000
433	A	453	LYS	1	0.876	0.935	29.768	19.239	19.239	0.000	0.000	0.000	0.000
434	A	454	LYS	1	0.895	0.959	30.213	16.954	16.954	0.000	0.000	0.000	0.000
435	A	455	LYS	1	0.963	0.979	30.366	16.893	16.893	0.000	0.000	0.000	0.000
436	A	456	ALA	0	0.032	0.037	27.564	-0.692	-0.692	0.000	0.000	0.000	0.000
437	A	457	GLU	-1	-0.827	-0.885	25.903	-21.988	-21.988	0.000	0.000	0.000	0.000
438	A	458	GLU	-1	-0.932	-0.980	25.587	-19.933	-19.933	0.000	0.000	0.000	0.000
439	A	459	ASN	0	-0.035	-0.039	25.314	-1.043	-1.043	0.000	0.000	0.000	0.000
440	A	460	THR	0	-0.067	-0.049	21.660	-1.112	-1.112	0.000	0.000	0.000	0.000
441	A	461	ARG	1	0.937	0.973	20.992	21.411	21.411	0.000	0.000	0.000	0.000
442	A	462	PRO	0	0.001	-0.021	19.707	0.278	0.278	0.000	0.000	0.000	0.000
443	A	463	GLY	0	-0.012	-0.001	22.007	0.988	0.988	0.000	0.000	0.000	0.000
444	A	464	GLY	0	0.017	0.030	23.854	0.875	0.875	0.000	0.000	0.000	0.000
445	A	465	CYS	0	-0.006	-0.015	23.169	-0.928	-0.928	0.000	0.000	0.000	0.000
446	A	466	SER	0	0.002	0.002	22.253	-0.811	-0.811	0.000	0.000	0.000	0.000
447	A	467	TYR	0	0.010	0.009	16.555	-1.650	-1.650	0.000	0.000	0.000	0.000
448	A	468	MET	0	-0.053	-0.032	18.316	-1.583	-1.583	0.000	0.000	0.000	0.000
449	A	469	ASN	0	-0.009	-0.010	19.493	-1.162	-1.162	0.000	0.000	0.000	0.000
450	A	470	LEU	0	0.022	0.013	13.880	-1.163	-1.163	0.000	0.000	0.000	0.000
451	A	471	ASN	0	-0.019	-0.007	14.769	-3.868	-3.868	0.000	0.000	0.000	0.000
452	A	472	LYS	1	0.879	0.940	15.233	27.392	27.392	0.000	0.000	0.000	0.000
453	A	473	VAL	0	0.031	0.021	15.478	-0.845	-0.845	0.000	0.000	0.000	0.000
454	A	474	ILE	0	0.004	-0.003	10.300	-1.813	-1.813	0.000	0.000	0.000	0.000
455	A	475	LYS	1	0.842	0.914	11.913	34.807	34.807	0.000	0.000	0.000	0.000
456	A	476	ASP	-1	-0.843	-0.914	13.216	-33.806	-33.806	0.000	0.000	0.000	0.000
457	A	477	VAL	0	-0.019	-0.002	14.276	1.744	1.744	0.000	0.000	0.000	0.000
458	A	478	LEU	0	-0.005	0.001	10.338	-0.968	-0.968	0.000	0.000	0.000	0.000
459	A	479	LEU	0	-0.066	-0.025	6.667	-7.065	-7.065	0.000	0.000	0.000	0.000
460	A	480	LYS	0	0.056	0.045	5.350	25.405	25.405	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)