FMO DATABASE

FMODB ID: N238Q

Calculation Name: 1K25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K25

Chain ID: A

ChEMBL ID:

UniProt ID: O34006

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	561
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11448163.860425
FMO2-HF: Nuclear repulsion	11233228.528703
FMO2-HF: Total energy	-214935.331722
FMO2-MP2: Total energy	-215563.909989

3D Structure

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:67:GLN)

Summations of interaction energy for fragment #1(A:67:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-31.168	-28.711	17.923	-9.261	-11.119	-0.093

Interaction energy analysis for fragmet #1(A:67:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.030

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	69	THR	0	0.041	0.014	3.017	-1.468	0.680	0.069	-0.896	-1.322	0.003
4	A	70	ARG	1	0.927	0.992	5.451	1.009	1.009	0.000	0.000	0.000	0.000
5	A	71	THR	0	0.075	0.023	9.241	0.035	0.035	0.000	0.000	0.000	0.000
6	A	72	VAL	0	-0.093	-0.036	11.555	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	73	PRO	0	-0.006	0.001	15.184	0.042	0.042	0.000	0.000	0.000	0.000
8	A	74	ALA	0	0.022	0.011	17.797	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	75	LYS	1	0.805	0.917	20.334	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.786	0.888	24.066	-0.276	-0.276	0.000	0.000	0.000	0.000
11	A	77	GLY	0	0.011	0.004	25.473	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	78	THR	0	-0.060	-0.062	28.678	0.000	0.000	0.000	0.000	0.000	0.000
13	A	79	ILE	0	0.018	0.014	32.187	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	80	TYR	0	0.025	0.014	33.921	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	81	ASP	-1	-0.677	-0.823	37.917	0.088	0.088	0.000	0.000	0.000	0.000
16	A	82	ARG	1	0.700	0.853	41.475	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	83	ASN	0	-0.091	-0.049	43.696	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	84	GLY	0	-0.009	-0.003	40.297	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	85	VAL	0	-0.049	-0.009	39.864	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	86	PRO	0	0.010	0.010	36.607	0.008	0.008	0.000	0.000	0.000	0.000
21	A	87	ILE	0	-0.033	0.000	37.188	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	88	ALA	0	0.002	0.002	33.216	0.000	0.000	0.000	0.000	0.000	0.000
23	A	89	GLU	-1	-0.941	-0.997	31.917	0.082	0.082	0.000	0.000	0.000	0.000
24	A	90	ASP	-1	-0.847	-0.933	26.232	0.131	0.131	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.006	-0.002	28.407	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.088	-0.027	23.841	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	93	SER	0	-0.021	-0.004	25.270	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	94	TYR	0	0.039	0.009	22.874	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	95	ASN	0	-0.014	0.005	22.305	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.015	-0.005	22.706	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	97	TYR	0	0.005	-0.001	15.950	0.012	0.012	0.000	0.000	0.000	0.000
32	A	98	ALA	0	0.001	0.013	20.699	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	99	VAL	0	0.000	0.004	15.597	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	181	THR	0	-0.068	-0.051	18.069	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	182	THR	0	-0.013	-0.005	18.582	0.006	0.006	0.000	0.000	0.000	0.000
36	A	183	SER	0	-0.024	-0.005	19.887	0.028	0.028	0.000	0.000	0.000	0.000
37	A	184	PRO	0	0.065	0.040	20.892	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	185	ASN	0	0.024	-0.001	23.799	0.028	0.028	0.000	0.000	0.000	0.000
39	A	186	ARG	1	0.783	0.853	27.139	-0.181	-0.181	0.000	0.000	0.000	0.000
40	A	187	SER	0	0.008	0.023	29.912	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	188	TYR	0	0.002	-0.030	31.932	0.008	0.008	0.000	0.000	0.000	0.000
42	A	189	PRO	0	-0.020	-0.019	36.517	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	190	ASN	0	-0.056	-0.017	39.440	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	191	GLY	0	0.040	0.027	40.253	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	192	GLN	0	-0.068	-0.030	41.151	0.011	0.011	0.000	0.000	0.000	0.000
46	A	193	PHE	0	0.006	-0.016	41.382	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	194	ALA	0	-0.053	-0.010	41.485	0.007	0.007	0.000	0.000	0.000	0.000
48	A	195	SER	0	-0.027	-0.041	39.604	0.005	0.005	0.000	0.000	0.000	0.000
49	A	196	SER	0	-0.056	-0.028	38.856	0.006	0.006	0.000	0.000	0.000	0.000
50	A	197	PHE	0	0.033	0.024	38.510	0.010	0.010	0.000	0.000	0.000	0.000
51	A	198	ILE	0	0.011	0.012	35.317	0.011	0.011	0.000	0.000	0.000	0.000
52	A	199	GLY	0	0.090	0.048	34.122	0.014	0.014	0.000	0.000	0.000	0.000
53	A	200	LEU	0	-0.064	-0.041	31.598	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	201	ALA	0	0.009	0.001	26.826	0.024	0.024	0.000	0.000	0.000	0.000
55	A	202	GLN	0	-0.006	0.024	27.091	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	203	LEU	0	0.018	-0.006	21.187	0.013	0.013	0.000	0.000	0.000	0.000
57	A	204	HIS	0	-0.015	-0.004	19.521	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	205	GLU	-1	-0.841	-0.930	16.956	0.494	0.494	0.000	0.000	0.000	0.000
59	A	206	ASN	0	-0.020	-0.003	14.628	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	207	GLU	-1	-0.935	-0.946	14.696	0.964	0.964	0.000	0.000	0.000	0.000
61	A	208	ASP	-1	-0.939	-1.013	10.403	1.974	1.974	0.000	0.000	0.000	0.000
62	A	209	GLY	0	-0.024	-0.009	12.529	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	210	SER	0	-0.047	-0.011	11.887	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	211	LYS	1	0.831	0.916	13.850	-0.385	-0.385	0.000	0.000	0.000	0.000
65	A	212	SER	0	0.053	0.006	17.258	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	213	LEU	0	-0.063	-0.016	19.650	0.015	0.015	0.000	0.000	0.000	0.000
67	A	214	LEU	0	0.008	0.024	22.268	0.009	0.009	0.000	0.000	0.000	0.000
68	A	215	GLY	0	-0.011	-0.004	24.170	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	216	THR	0	-0.031	-0.043	27.473	0.016	0.016	0.000	0.000	0.000	0.000
70	A	217	SER	0	0.029	0.004	29.622	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	218	GLY	0	0.089	0.058	33.180	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	219	MET	0	0.006	-0.001	33.542	0.013	0.013	0.000	0.000	0.000	0.000
73	A	220	GLU	-1	-0.793	-0.838	29.664	0.228	0.228	0.000	0.000	0.000	0.000
74	A	221	SER	0	0.015	0.001	29.063	0.024	0.024	0.000	0.000	0.000	0.000
75	A	222	SER	0	-0.045	-0.010	29.508	0.015	0.015	0.000	0.000	0.000	0.000
76	A	223	LEU	0	-0.036	-0.035	30.988	0.005	0.005	0.000	0.000	0.000	0.000
77	A	224	ASN	0	0.096	0.060	23.594	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	225	SER	0	0.006	0.011	24.278	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	226	ILE	0	-0.031	-0.017	25.024	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	227	LEU	0	0.005	0.008	27.320	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	228	ALA	0	-0.015	-0.012	22.109	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	229	GLY	0	0.021	0.030	22.065	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	230	THR	0	-0.098	-0.055	16.694	0.067	0.067	0.000	0.000	0.000	0.000
84	A	231	ASP	-1	-0.779	-0.890	14.748	0.438	0.438	0.000	0.000	0.000	0.000
85	A	232	GLY	0	-0.003	-0.006	13.974	0.044	0.044	0.000	0.000	0.000	0.000
86	A	233	ILE	0	-0.048	-0.021	7.604	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	234	ILE	0	-0.027	-0.012	8.737	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	235	THR	0	-0.002	-0.019	3.243	-0.026	0.402	0.048	-0.090	-0.385	0.000
89	A	236	TYR	0	-0.016	0.004	4.794	-0.217	0.026	-0.001	-0.016	-0.226	0.000
90	A	237	GLU	-1	-0.782	-0.910	1.903	-39.044	-40.054	17.799	-8.053	-8.737	-0.097
91	A	238	LYS	1	0.833	0.925	3.351	4.725	5.205	0.008	-0.173	-0.314	0.001
92	A	239	ASP	-1	-0.753	-0.859	4.109	-3.011	-2.843	0.000	-0.033	-0.135	0.000
93	A	240	ARG	1	0.923	0.965	6.848	1.532	1.532	0.000	0.000	0.000	0.000
94	A	241	VAL	0	-0.068	-0.045	10.044	0.154	0.154	0.000	0.000	0.000	0.000
95	A	242	GLY	0	-0.025	-0.026	9.836	0.256	0.256	0.000	0.000	0.000	0.000
96	A	243	ASN	0	-0.034	-0.014	7.728	0.018	0.018	0.000	0.000	0.000	0.000
97	A	244	ILE	0	-0.028	-0.012	5.310	0.676	0.676	0.000	0.000	0.000	0.000
98	A	245	VAL	0	0.021	-0.007	8.549	0.026	0.026	0.000	0.000	0.000	0.000
99	A	246	PRO	0	-0.051	-0.029	9.356	0.016	0.016	0.000	0.000	0.000	0.000
100	A	247	GLY	0	-0.005	0.005	6.387	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	248	THR	0	-0.058	-0.031	6.374	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	249	GLU	-1	-0.793	-0.905	6.567	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	250	LEU	0	-0.079	-0.034	8.135	0.025	0.025	0.000	0.000	0.000	0.000
104	A	251	VAL	0	0.060	0.014	6.170	0.100	0.100	0.000	0.000	0.000	0.000
105	A	252	SER	0	-0.019	-0.009	9.616	0.163	0.163	0.000	0.000	0.000	0.000
106	A	253	GLN	0	-0.010	0.016	11.945	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	254	GLN	0	-0.069	-0.036	13.668	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	255	THR	0	0.018	0.003	15.897	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	256	VAL	0	-0.043	-0.006	17.690	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	257	ASP	-1	-0.837	-0.916	21.117	0.160	0.160	0.000	0.000	0.000	0.000
111	A	258	GLY	0	0.039	0.026	23.636	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	259	LYS	1	0.828	0.911	25.478	-0.254	-0.254	0.000	0.000	0.000	0.000
113	A	260	ASP	-1	-0.810	-0.878	29.092	0.129	0.129	0.000	0.000	0.000	0.000
114	A	261	VAL	0	0.001	-0.017	31.976	0.002	0.002	0.000	0.000	0.000	0.000
115	A	262	TYR	0	-0.026	-0.002	34.629	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	263	THR	0	-0.011	-0.019	37.785	0.002	0.002	0.000	0.000	0.000	0.000
117	A	264	THR	0	-0.037	-0.033	40.031	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	265	LEU	0	-0.007	0.005	41.137	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	266	SER	0	0.021	0.006	44.622	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	267	SER	0	0.044	-0.013	43.994	0.000	0.000	0.000	0.000	0.000	0.000
121	A	268	PRO	0	-0.009	0.001	46.102	0.000	0.000	0.000	0.000	0.000	0.000
122	A	269	LEU	0	-0.031	-0.024	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	270	GLN	0	0.033	0.006	44.621	0.002	0.002	0.000	0.000	0.000	0.000
124	A	271	SER	0	0.051	0.018	46.803	0.004	0.004	0.000	0.000	0.000	0.000
125	A	272	PHE	0	-0.065	-0.026	48.437	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	273	MET	0	0.020	0.003	50.163	0.000	0.000	0.000	0.000	0.000	0.000
127	A	274	GLU	-1	-0.732	-0.822	46.177	0.105	0.105	0.000	0.000	0.000	0.000
128	A	275	THR	0	-0.022	-0.022	49.937	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	276	GLN	0	-0.066	-0.021	52.770	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	277	MET	0	0.039	0.027	50.923	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.758	-0.854	50.304	0.088	0.088	0.000	0.000	0.000	0.000
132	A	279	ALA	0	0.008	0.005	53.305	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	280	PHE	0	-0.069	-0.059	56.123	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	281	LEU	0	0.007	-0.014	51.475	0.000	0.000	0.000	0.000	0.000	0.000
135	A	282	GLU	-1	-0.821	-0.879	55.338	0.074	0.074	0.000	0.000	0.000	0.000
136	A	283	LYS	1	0.775	0.878	57.605	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	284	VAL	0	-0.066	-0.028	58.292	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	285	LYS	1	0.809	0.894	55.460	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	286	GLY	0	0.034	-0.015	56.247	0.000	0.000	0.000	0.000	0.000	0.000
140	A	287	LYS	1	0.825	0.933	53.273	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	288	TYR	0	0.010	0.020	47.434	0.006	0.006	0.000	0.000	0.000	0.000
142	A	289	MET	0	-0.014	0.029	51.101	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	290	THR	0	-0.002	-0.021	49.884	0.008	0.008	0.000	0.000	0.000	0.000
144	A	291	ALA	0	-0.003	-0.001	50.598	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	292	THR	0	-0.002	0.022	48.571	0.004	0.004	0.000	0.000	0.000	0.000
146	A	293	LEU	0	0.011	0.010	50.612	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	294	VAL	0	-0.012	-0.021	49.669	0.003	0.003	0.000	0.000	0.000	0.000
148	A	295	SER	0	0.012	0.022	50.887	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	296	ALA	0	0.053	0.005	52.166	0.004	0.004	0.000	0.000	0.000	0.000
150	A	297	LYS	1	0.838	0.898	53.881	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	298	THR	0	-0.107	-0.069	49.141	0.001	0.001	0.000	0.000	0.000	0.000
152	A	299	GLY	0	0.065	0.042	49.713	0.004	0.004	0.000	0.000	0.000	0.000
153	A	300	GLU	-1	-0.776	-0.865	45.827	0.104	0.104	0.000	0.000	0.000	0.000
154	A	301	ILE	0	0.025	0.010	44.399	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	302	LEU	0	0.012	0.022	45.984	0.002	0.002	0.000	0.000	0.000	0.000
156	A	303	ALA	0	-0.008	-0.004	47.147	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	304	THR	0	-0.006	-0.013	44.598	0.000	0.000	0.000	0.000	0.000	0.000
158	A	305	THR	0	0.029	-0.014	46.027	0.002	0.002	0.000	0.000	0.000	0.000
159	A	306	GLN	0	0.021	0.034	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	307	ARG	1	0.733	0.859	47.053	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	308	PRO	0	0.057	0.002	45.910	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	309	THR	0	-0.005	-0.012	43.294	0.005	0.005	0.000	0.000	0.000	0.000
163	A	310	PHE	0	0.089	0.035	36.977	0.002	0.002	0.000	0.000	0.000	0.000
164	A	311	ASN	0	0.010	0.010	41.094	0.004	0.004	0.000	0.000	0.000	0.000
165	A	312	ALA	0	0.036	0.005	36.986	0.004	0.004	0.000	0.000	0.000	0.000
166	A	313	ASP	-1	-0.846	-0.900	35.624	0.114	0.114	0.000	0.000	0.000	0.000
167	A	314	THR	0	0.006	-0.013	35.865	0.010	0.010	0.000	0.000	0.000	0.000
168	A	315	LYS	1	0.826	0.909	32.569	-0.153	-0.153	0.000	0.000	0.000	0.000
169	A	316	GLU	-1	-0.859	-0.916	37.448	0.093	0.093	0.000	0.000	0.000	0.000
170	A	317	GLY	0	0.003	-0.005	41.090	0.000	0.000	0.000	0.000	0.000	0.000
171	A	318	ILE	0	-0.058	-0.010	36.462	0.003	0.003	0.000	0.000	0.000	0.000
172	A	319	THR	0	-0.061	-0.050	39.603	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	320	GLU	-1	-0.962	-0.990	38.460	0.176	0.176	0.000	0.000	0.000	0.000
174	A	321	ASP	-1	-0.911	-0.938	39.321	0.153	0.153	0.000	0.000	0.000	0.000
175	A	322	PHE	0	-0.003	0.012	38.997	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	323	VAL	0	-0.030	-0.027	40.010	0.012	0.012	0.000	0.000	0.000	0.000
177	A	324	TRP	0	0.016	0.004	34.540	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	325	ARG	1	0.893	0.957	39.351	-0.148	-0.148	0.000	0.000	0.000	0.000
179	A	326	ASP	-1	-0.801	-0.912	40.478	0.151	0.151	0.000	0.000	0.000	0.000
180	A	327	ILE	0	0.056	0.003	42.421	0.001	0.001	0.000	0.000	0.000	0.000
181	A	328	LEU	0	-0.079	-0.051	44.084	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	329	TYR	0	-0.043	-0.041	37.501	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	330	GLN	0	0.005	0.018	37.849	0.002	0.002	0.000	0.000	0.000	0.000
184	A	331	SER	0	-0.010	-0.018	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	332	ASN	0	0.009	0.012	46.903	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	333	TYR	0	0.012	0.019	49.800	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	334	GLU	-1	-0.776	-0.880	53.154	0.106	0.106	0.000	0.000	0.000	0.000
188	A	335	PRO	0	-0.014	-0.004	55.874	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	336	GLY	0	0.008	0.020	57.698	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	337	SER	0	-0.024	-0.012	61.355	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	338	ALA	0	0.043	0.038	58.735	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	339	MET	0	0.054	0.033	57.136	0.000	0.000	0.000	0.000	0.000	0.000
193	A	340	LYS	1	0.874	0.926	60.706	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	341	VAL	0	-0.002	0.008	61.830	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	342	MET	0	0.023	0.013	57.830	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	343	THR	0	-0.015	-0.018	62.169	0.000	0.000	0.000	0.000	0.000	0.000
197	A	344	LEU	0	-0.006	-0.008	65.081	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	345	ALA	0	0.011	0.012	63.527	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	346	SER	0	0.008	-0.019	63.068	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	347	SER	0	-0.032	-0.004	65.343	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	348	ILE	0	-0.003	-0.015	68.914	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	349	ASP	-1	-0.827	-0.882	65.371	0.073	0.073	0.000	0.000	0.000	0.000
203	A	350	ASN	0	-0.030	-0.018	68.064	0.000	0.000	0.000	0.000	0.000	0.000
204	A	351	ASN	0	-0.054	-0.030	69.765	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	352	THR	0	0.006	0.025	71.414	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	353	PHE	0	-0.052	-0.031	72.339	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	354	PRO	0	0.077	0.036	74.400	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	355	SER	0	0.022	-0.008	77.491	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	356	GLY	0	-0.067	-0.002	80.690	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	357	GLU	-1	-0.853	-0.941	77.867	0.057	0.057	0.000	0.000	0.000	0.000
211	A	358	TYR	0	0.120	0.057	75.387	0.000	0.000	0.000	0.000	0.000	0.000
212	A	359	PHE	0	-0.094	-0.034	80.356	0.000	0.000	0.000	0.000	0.000	0.000
213	A	360	ASN	0	-0.010	-0.005	79.960	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	361	SER	0	-0.011	-0.022	79.358	0.000	0.000	0.000	0.000	0.000	0.000
215	A	362	SER	0	-0.066	-0.031	81.037	0.000	0.000	0.000	0.000	0.000	0.000
216	A	363	GLU	-1	-1.020	-1.003	83.384	0.051	0.051	0.000	0.000	0.000	0.000
217	A	364	LEU	0	-0.049	-0.017	77.453	0.000	0.000	0.000	0.000	0.000	0.000
218	A	395	SER	0	0.039	0.004	70.384	0.001	0.001	0.000	0.000	0.000	0.000
219	A	396	SER	0	-0.013	-0.002	70.515	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	397	ASN	0	-0.055	-0.003	70.475	0.000	0.000	0.000	0.000	0.000	0.000
221	A	398	VAL	0	0.107	0.032	71.331	0.002	0.002	0.000	0.000	0.000	0.000
222	A	399	GLY	0	0.069	0.040	73.745	0.000	0.000	0.000	0.000	0.000	0.000
223	A	400	MET	0	-0.022	-0.012	66.849	0.000	0.000	0.000	0.000	0.000	0.000
224	A	401	SER	0	-0.021	-0.001	69.266	0.001	0.001	0.000	0.000	0.000	0.000
225	A	402	LEU	0	0.064	0.001	70.608	0.000	0.000	0.000	0.000	0.000	0.000
226	A	403	LEU	0	-0.063	-0.014	69.154	0.000	0.000	0.000	0.000	0.000	0.000
227	A	404	GLH	0	-0.049	-0.064	66.536	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	405	GLN	0	-0.018	-0.011	69.370	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	406	LYN	0	-0.015	0.009	72.556	0.000	0.000	0.000	0.000	0.000	0.000
230	A	407	MET	0	-0.074	-0.002	67.092	0.001	0.001	0.000	0.000	0.000	0.000
231	A	408	GLY	0	0.061	0.052	69.497	0.001	0.001	0.000	0.000	0.000	0.000
232	A	409	ASP	-1	-0.855	-0.925	65.832	0.082	0.082	0.000	0.000	0.000	0.000
233	A	410	ALA	0	-0.013	-0.003	64.657	0.003	0.003	0.000	0.000	0.000	0.000
234	A	411	THR	0	0.008	-0.022	63.972	0.003	0.003	0.000	0.000	0.000	0.000
235	A	412	TRP	0	-0.005	0.002	61.981	0.001	0.001	0.000	0.000	0.000	0.000
236	A	413	LEU	0	0.063	0.024	58.842	0.003	0.003	0.000	0.000	0.000	0.000
237	A	414	ASP	-1	-0.852	-0.918	59.622	0.096	0.096	0.000	0.000	0.000	0.000
238	A	415	TYR	0	0.020	-0.039	59.332	0.003	0.003	0.000	0.000	0.000	0.000
239	A	416	LEU	0	-0.037	0.000	57.522	0.003	0.003	0.000	0.000	0.000	0.000
240	A	417	LYS	1	0.845	0.907	55.437	-0.109	-0.109	0.000	0.000	0.000	0.000
241	A	418	ARG	1	0.774	0.898	55.053	-0.085	-0.085	0.000	0.000	0.000	0.000
242	A	419	PHE	0	-0.035	-0.042	55.755	0.001	0.001	0.000	0.000	0.000	0.000
243	A	420	LYS	1	0.804	0.907	50.245	-0.114	-0.114	0.000	0.000	0.000	0.000
244	A	421	PHE	0	0.043	0.015	51.145	0.005	0.005	0.000	0.000	0.000	0.000
245	A	422	GLY	0	0.003	-0.004	51.213	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	423	VAL	0	-0.028	-0.016	46.509	0.007	0.007	0.000	0.000	0.000	0.000
247	A	424	PRO	0	0.007	0.022	43.259	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	425	THR	0	-0.129	-0.092	44.692	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	426	ARG	1	0.933	0.970	40.605	-0.181	-0.181	0.000	0.000	0.000	0.000
250	A	427	PHE	0	-0.004	-0.013	40.738	0.003	0.003	0.000	0.000	0.000	0.000
251	A	428	GLY	0	0.027	0.001	37.397	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	429	LEU	0	-0.054	-0.006	36.128	0.015	0.015	0.000	0.000	0.000	0.000
253	A	430	THR	0	0.016	0.014	31.969	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	431	ASP	-1	-0.898	-0.947	34.726	0.275	0.275	0.000	0.000	0.000	0.000
255	A	432	GLU	-1	-0.722	-0.833	37.637	0.157	0.157	0.000	0.000	0.000	0.000
256	A	433	TYR	0	-0.064	-0.029	41.039	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	434	ALA	0	-0.015	-0.016	44.073	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	435	GLY	0	0.067	0.054	46.421	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	436	GLN	0	-0.081	-0.060	49.664	0.009	0.009	0.000	0.000	0.000	0.000
260	A	437	LEU	0	0.026	0.019	52.314	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	438	PRO	0	-0.025	0.004	55.514	0.001	0.001	0.000	0.000	0.000	0.000
262	A	439	ALA	0	-0.004	-0.013	58.213	0.002	0.002	0.000	0.000	0.000	0.000
263	A	440	ASP	-1	-0.905	-0.952	59.622	0.099	0.099	0.000	0.000	0.000	0.000
264	A	441	ASN	0	-0.039	-0.021	61.620	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	442	ILE	0	0.081	0.021	64.771	0.001	0.001	0.000	0.000	0.000	0.000
266	A	443	VAL	0	0.017	0.023	66.160	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	444	SER	0	0.026	0.019	61.173	0.001	0.001	0.000	0.000	0.000	0.000
268	A	445	ILE	0	0.064	0.053	62.133	0.000	0.000	0.000	0.000	0.000	0.000
269	A	446	ALA	0	0.084	0.060	63.794	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	447	GLN	0	-0.043	-0.024	63.990	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	448	SER	0	-0.091	-0.051	60.383	0.001	0.001	0.000	0.000	0.000	0.000
272	A	449	SER	0	-0.029	-0.025	61.920	0.000	0.000	0.000	0.000	0.000	0.000
273	A	450	PHE	0	-0.076	-0.051	64.528	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	451	GLY	0	-0.013	-0.015	61.063	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	452	GLN	0	0.047	0.010	60.054	0.005	0.005	0.000	0.000	0.000	0.000
276	A	453	GLY	0	0.011	0.010	59.877	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	454	ILE	0	-0.017	-0.005	55.754	0.003	0.003	0.000	0.000	0.000	0.000
278	A	455	SER	0	-0.037	-0.019	52.373	0.001	0.001	0.000	0.000	0.000	0.000
279	A	456	VAL	0	-0.002	-0.015	51.813	0.002	0.002	0.000	0.000	0.000	0.000
280	A	457	THR	0	0.074	0.023	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	458	GLN	0	0.015	0.026	48.071	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	459	THR	0	0.061	0.049	44.984	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	460	GLN	0	-0.023	-0.019	48.341	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	461	MET	0	-0.070	-0.013	50.240	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	462	LEU	0	0.025	-0.001	49.410	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	463	ARG	1	0.921	0.977	48.168	-0.136	-0.136	0.000	0.000	0.000	0.000
287	A	464	ALA	0	0.011	0.037	51.543	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	465	PHE	0	-0.006	-0.035	54.935	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	466	THR	0	-0.046	-0.051	52.372	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	467	ALA	0	0.023	0.016	55.579	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	468	ILE	0	-0.030	0.001	57.809	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	469	ALA	0	0.008	-0.025	57.881	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	470	ASN	0	-0.059	-0.028	56.479	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	471	ASP	-1	-0.850	-0.915	59.515	0.065	0.065	0.000	0.000	0.000	0.000
295	A	472	GLY	0	0.090	0.023	60.570	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	473	VAL	0	-0.087	-0.045	55.301	0.003	0.003	0.000	0.000	0.000	0.000
297	A	474	MET	0	-0.006	0.010	52.847	0.001	0.001	0.000	0.000	0.000	0.000
298	A	475	LEU	0	-0.065	-0.023	50.529	0.001	0.001	0.000	0.000	0.000	0.000
299	A	476	GLU	-1	-0.779	-0.910	44.556	0.143	0.143	0.000	0.000	0.000	0.000
300	A	477	PRO	0	-0.049	-0.020	45.801	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	478	LYS	1	0.877	0.952	43.273	-0.122	-0.122	0.000	0.000	0.000	0.000
302	A	479	PHE	0	0.039	-0.011	36.922	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	480	ILE	0	0.029	0.025	35.702	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	481	SER	0	-0.030	-0.029	39.514	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	482	ALA	0	-0.051	-0.044	39.055	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	483	ILE	0	-0.002	0.020	32.512	0.003	0.003	0.000	0.000	0.000	0.000
307	A	484	TYR	0	-0.055	-0.018	33.287	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	485	ASP	-1	-0.745	-0.878	28.676	0.188	0.188	0.000	0.000	0.000	0.000
309	A	486	THR	0	-0.020	-0.026	29.087	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	487	ASN	0	-0.022	0.004	25.327	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	488	ASN	0	-0.010	0.024	28.318	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	489	GLN	0	-0.049	-0.031	30.474	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	490	SER	0	-0.007	0.012	32.022	0.000	0.000	0.000	0.000	0.000	0.000
314	A	491	VAL	0	-0.041	-0.041	34.703	0.001	0.001	0.000	0.000	0.000	0.000
315	A	492	ARG	1	0.865	0.958	33.910	-0.166	-0.166	0.000	0.000	0.000	0.000
316	A	493	LYS	1	0.896	0.950	37.667	-0.071	-0.071	0.000	0.000	0.000	0.000
317	A	494	SER	0	0.045	0.045	40.999	0.004	0.004	0.000	0.000	0.000	0.000
318	A	495	GLN	0	-0.040	-0.033	42.905	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	496	LYS	1	0.960	1.004	46.094	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	497	GLU	-1	-0.752	-0.873	43.886	0.146	0.146	0.000	0.000	0.000	0.000
321	A	498	ILE	0	-0.033	-0.019	47.923	0.000	0.000	0.000	0.000	0.000	0.000
322	A	499	VAL	0	-0.036	-0.003	47.702	0.002	0.002	0.000	0.000	0.000	0.000
323	A	500	GLY	0	0.026	0.013	50.335	0.002	0.002	0.000	0.000	0.000	0.000
324	A	501	ASN	0	-0.065	-0.036	53.761	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	502	PRO	0	-0.023	0.000	56.419	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	503	VAL	0	-0.026	-0.020	58.947	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	504	SER	0	0.017	-0.009	62.302	0.000	0.000	0.000	0.000	0.000	0.000
328	A	505	LYS	1	0.937	0.957	64.480	-0.060	-0.060	0.000	0.000	0.000	0.000
329	A	506	GLU	-1	-0.886	-0.927	65.315	0.060	0.060	0.000	0.000	0.000	0.000
330	A	507	ALA	0	0.024	0.032	65.401	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	508	ALA	0	0.058	0.055	63.028	0.000	0.000	0.000	0.000	0.000	0.000
332	A	509	SER	0	-0.044	-0.005	64.944	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	510	THR	0	-0.010	-0.019	67.379	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	511	THR	0	0.007	-0.015	65.446	0.000	0.000	0.000	0.000	0.000	0.000
335	A	512	ARG	1	0.817	0.882	62.681	-0.065	-0.065	0.000	0.000	0.000	0.000
336	A	513	ASN	0	-0.006	-0.010	66.529	0.001	0.001	0.000	0.000	0.000	0.000
337	A	514	HIS	0	-0.008	0.006	69.717	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	515	MET	0	-0.094	-0.057	62.669	0.000	0.000	0.000	0.000	0.000	0.000
339	A	516	ILE	0	0.004	0.014	68.401	0.000	0.000	0.000	0.000	0.000	0.000
340	A	517	LEU	0	0.109	0.064	70.115	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	518	VAL	0	-0.022	0.005	68.379	0.000	0.000	0.000	0.000	0.000	0.000
342	A	519	GLY	0	-0.086	-0.046	69.655	0.002	0.002	0.000	0.000	0.000	0.000
343	A	520	THR	0	-0.106	-0.058	71.396	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	521	ASP	-1	-0.851	-0.903	74.840	0.046	0.046	0.000	0.000	0.000	0.000
345	A	522	PRO	0	-0.046	-0.014	76.270	0.001	0.001	0.000	0.000	0.000	0.000
346	A	523	LEU	0	-0.110	-0.070	77.335	0.000	0.000	0.000	0.000	0.000	0.000
347	A	536	ILE	0	0.034	0.014	66.021	0.000	0.000	0.000	0.000	0.000	0.000
348	A	537	ILE	0	-0.051	-0.041	61.984	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	538	THR	0	-0.066	-0.038	65.313	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	539	VAL	0	0.012	0.023	62.490	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	540	PRO	0	0.005	-0.017	64.842	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	541	GLY	0	0.005	0.013	67.499	0.000	0.000	0.000	0.000	0.000	0.000
353	A	542	GLN	0	0.005	0.011	62.816	0.002	0.002	0.000	0.000	0.000	0.000
354	A	543	ASN	0	-0.001	0.006	68.112	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	544	VAL	0	0.016	-0.012	63.928	0.002	0.002	0.000	0.000	0.000	0.000
356	A	545	ALA	0	0.009	0.029	64.773	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	546	VAL	0	-0.031	-0.026	63.709	0.002	0.002	0.000	0.000	0.000	0.000
358	A	547	LYS	1	0.939	0.962	63.421	-0.069	-0.069	0.000	0.000	0.000	0.000
359	A	548	SER	0	0.030	0.017	62.868	0.002	0.002	0.000	0.000	0.000	0.000
360	A	549	GLY	0	-0.075	-0.054	63.114	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	550	THR	0	-0.014	-0.001	62.785	0.000	0.000	0.000	0.000	0.000	0.000
362	A	551	ALA	0	0.034	0.021	59.246	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	552	GLN	0	-0.019	-0.016	61.124	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	553	ILE	0	0.016	0.023	56.196	0.002	0.002	0.000	0.000	0.000	0.000
365	A	554	ALA	0	0.078	0.024	57.753	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	555	ASP	-1	-0.822	-0.905	57.961	0.102	0.102	0.000	0.000	0.000	0.000
367	A	556	GLU	-1	-0.854	-0.930	53.139	0.130	0.130	0.000	0.000	0.000	0.000
368	A	557	LYS	1	0.786	0.889	53.616	-0.122	-0.122	0.000	0.000	0.000	0.000
369	A	558	ASN	0	-0.095	-0.056	58.439	0.000	0.000	0.000	0.000	0.000	0.000
370	A	559	GLY	0	-0.017	0.013	60.450	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	560	GLY	0	-0.001	-0.007	61.717	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	561	TYR	0	-0.073	-0.058	60.686	0.001	0.001	0.000	0.000	0.000	0.000
373	A	562	LEU	0	-0.025	0.015	58.584	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	563	VAL	0	0.009	0.009	63.079	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	564	GLY	0	-0.010	-0.009	65.654	0.001	0.001	0.000	0.000	0.000	0.000
376	A	565	SER	0	0.023	0.004	66.834	0.001	0.001	0.000	0.000	0.000	0.000
377	A	566	THR	0	-0.043	-0.002	62.779	0.002	0.002	0.000	0.000	0.000	0.000
378	A	567	ASN	0	0.061	0.043	60.606	0.006	0.006	0.000	0.000	0.000	0.000
379	A	568	TYR	0	-0.040	-0.042	61.539	0.000	0.000	0.000	0.000	0.000	0.000
380	A	569	ILE	0	0.052	0.014	55.160	0.002	0.002	0.000	0.000	0.000	0.000
381	A	570	PHE	0	-0.029	-0.001	58.960	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	571	SER	0	0.031	0.019	57.741	0.002	0.002	0.000	0.000	0.000	0.000
383	A	572	ALA	0	-0.030	-0.031	58.609	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	573	VAL	0	-0.005	0.016	57.539	0.003	0.003	0.000	0.000	0.000	0.000
385	A	574	THR	0	-0.029	-0.023	59.237	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	575	MET	0	0.015	-0.003	59.283	0.002	0.002	0.000	0.000	0.000	0.000
387	A	576	ASN	0	-0.007	0.019	60.789	0.000	0.000	0.000	0.000	0.000	0.000
388	A	577	PRO	0	0.008	-0.009	60.701	0.002	0.002	0.000	0.000	0.000	0.000
389	A	578	ALA	0	0.039	0.000	64.124	0.001	0.001	0.000	0.000	0.000	0.000
390	A	579	GLU	-1	-0.878	-0.930	64.884	0.053	0.053	0.000	0.000	0.000	0.000
391	A	580	ASN	0	-0.032	-0.017	62.326	0.003	0.003	0.000	0.000	0.000	0.000
392	A	581	PRO	0	0.039	0.035	59.602	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	582	ASP	-1	-0.833	-0.897	57.346	0.061	0.061	0.000	0.000	0.000	0.000
394	A	583	PHE	0	0.004	-0.008	53.935	0.004	0.004	0.000	0.000	0.000	0.000
395	A	584	ILE	0	0.013	0.019	54.660	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	585	LEU	0	-0.011	0.013	54.505	0.003	0.003	0.000	0.000	0.000	0.000
397	A	586	TYR	0	-0.012	-0.017	52.908	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	587	VAL	0	0.017	-0.001	53.854	0.004	0.004	0.000	0.000	0.000	0.000
399	A	588	THR	0	0.000	-0.016	53.646	0.000	0.000	0.000	0.000	0.000	0.000
400	A	589	VAL	0	-0.017	-0.014	54.705	0.001	0.001	0.000	0.000	0.000	0.000
401	A	590	GLN	0	-0.019	-0.014	53.265	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	591	GLN	0	-0.031	-0.014	55.852	0.004	0.004	0.000	0.000	0.000	0.000
403	A	592	PRO	0	-0.011	-0.007	58.201	0.001	0.001	0.000	0.000	0.000	0.000
404	A	593	GLU	-1	-0.910	-0.955	58.904	0.078	0.078	0.000	0.000	0.000	0.000
405	A	594	HIS	0	0.003	-0.001	61.930	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	595	TYR	0	0.024	0.001	60.057	0.002	0.002	0.000	0.000	0.000	0.000
407	A	596	SER	0	-0.021	0.005	64.365	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	597	GLY	0	0.033	0.011	65.466	0.002	0.002	0.000	0.000	0.000	0.000
409	A	598	ILE	0	0.001	-0.017	66.324	0.001	0.001	0.000	0.000	0.000	0.000
410	A	599	GLN	0	0.060	0.025	62.422	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	600	LEU	0	0.022	0.031	59.969	0.001	0.001	0.000	0.000	0.000	0.000
412	A	601	GLY	0	0.025	0.009	61.399	0.001	0.001	0.000	0.000	0.000	0.000
413	A	602	GLU	-1	-0.831	-0.919	62.562	0.055	0.055	0.000	0.000	0.000	0.000
414	A	603	PHE	0	-0.003	0.002	53.880	0.000	0.000	0.000	0.000	0.000	0.000
415	A	604	ALA	0	0.035	-0.002	58.570	0.000	0.000	0.000	0.000	0.000	0.000
416	A	605	THR	0	0.070	0.037	59.474	0.001	0.001	0.000	0.000	0.000	0.000
417	A	606	PRO	0	0.055	0.038	59.266	0.000	0.000	0.000	0.000	0.000	0.000
418	A	607	ILE	0	0.007	0.007	54.450	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	608	LEU	0	0.006	0.001	57.219	0.001	0.001	0.000	0.000	0.000	0.000
420	A	609	GLU	-1	-0.983	-0.956	59.521	0.046	0.046	0.000	0.000	0.000	0.000
421	A	610	ARG	1	0.904	0.955	54.476	-0.056	-0.056	0.000	0.000	0.000	0.000
422	A	611	ALA	0	0.009	0.009	55.544	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	612	SER	0	-0.021	-0.043	56.764	0.000	0.000	0.000	0.000	0.000	0.000
424	A	613	ALA	0	-0.019	-0.004	59.904	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	614	MET	0	-0.028	-0.025	55.410	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	615	LYS	1	0.847	0.908	55.693	-0.053	-0.053	0.000	0.000	0.000	0.000
427	A	616	GLU	-1	-0.856	-0.912	54.929	0.051	0.051	0.000	0.000	0.000	0.000
428	A	617	SER	0	-0.024	-0.007	53.140	0.001	0.001	0.000	0.000	0.000	0.000
429	A	618	LEU	0	-0.065	-0.010	50.539	0.001	0.001	0.000	0.000	0.000	0.000
430	A	619	ASN	0	0.014	-0.006	48.721	0.003	0.003	0.000	0.000	0.000	0.000
431	A	620	LEU	0	-0.042	-0.015	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	621	GLN	0	-0.061	-0.037	50.532	0.003	0.003	0.000	0.000	0.000	0.000
433	A	622	SER	0	0.014	0.010	48.465	0.002	0.002	0.000	0.000	0.000	0.000
434	A	623	PRO	0	0.012	-0.006	44.030	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	624	ALA	0	0.090	0.046	41.923	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	625	LYS	1	0.865	0.898	43.818	-0.051	-0.051	0.000	0.000	0.000	0.000
437	A	626	ASN	0	0.006	0.013	40.283	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	627	LEU	0	0.001	-0.017	37.883	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	628	ASP	-1	-0.846	-0.876	41.256	0.051	0.051	0.000	0.000	0.000	0.000
440	A	629	LYS	1	0.847	0.929	38.364	-0.050	-0.050	0.000	0.000	0.000	0.000
441	A	630	VAL	0	0.005	-0.002	38.055	0.008	0.008	0.000	0.000	0.000	0.000
442	A	631	THR	0	-0.008	0.023	40.319	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	632	THR	0	-0.062	-0.038	34.505	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	633	GLU	-1	-0.864	-0.973	35.420	0.098	0.098	0.000	0.000	0.000	0.000
445	A	634	SER	0	-0.004	-0.032	31.698	0.003	0.003	0.000	0.000	0.000	0.000
446	A	635	SER	0	-0.029	0.000	30.411	0.006	0.006	0.000	0.000	0.000	0.000
447	A	636	TYR	0	-0.044	-0.042	30.397	0.012	0.012	0.000	0.000	0.000	0.000
448	A	637	ALA	0	0.028	0.018	28.876	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	638	MET	0	-0.010	0.021	30.869	0.003	0.003	0.000	0.000	0.000	0.000
450	A	639	PRO	0	0.004	-0.013	29.816	0.011	0.011	0.000	0.000	0.000	0.000
451	A	640	SER	0	-0.012	-0.010	28.906	-0.016	-0.016	0.000	0.000	0.000	0.000
452	A	641	ILE	0	-0.032	-0.027	30.818	0.003	0.003	0.000	0.000	0.000	0.000
453	A	642	LYS	1	0.919	0.946	31.031	-0.294	-0.294	0.000	0.000	0.000	0.000
454	A	643	ASP	-1	-0.945	-0.967	30.781	0.358	0.358	0.000	0.000	0.000	0.000
455	A	644	ILE	0	0.027	0.018	31.464	0.013	0.013	0.000	0.000	0.000	0.000
456	A	645	SER	0	0.008	0.009	34.052	-0.021	-0.021	0.000	0.000	0.000	0.000
457	A	646	PRO	0	0.010	-0.026	37.323	0.002	0.002	0.000	0.000	0.000	0.000
458	A	647	GLY	0	-0.007	0.001	39.338	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	648	GLU	-1	-0.788	-0.885	33.032	0.297	0.297	0.000	0.000	0.000	0.000
460	A	649	LEU	0	0.035	0.021	33.235	0.010	0.010	0.000	0.000	0.000	0.000
461	A	650	ALA	0	0.001	-0.033	35.621	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	651	GLU	-1	-0.911	-0.960	36.472	0.221	0.221	0.000	0.000	0.000	0.000
463	A	652	ALA	0	-0.016	-0.014	32.349	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	653	LEU	0	-0.012	-0.013	34.236	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	654	ARG	1	0.771	0.886	35.951	-0.171	-0.171	0.000	0.000	0.000	0.000
466	A	655	ARG	1	0.778	0.889	32.145	-0.288	-0.288	0.000	0.000	0.000	0.000
467	A	656	ASN	0	-0.026	-0.016	30.849	0.014	0.014	0.000	0.000	0.000	0.000
468	A	657	ILE	0	-0.019	-0.001	34.739	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	658	VAL	0	0.003	0.015	36.496	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	659	GLN	0	0.008	0.004	39.412	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	660	PRO	0	-0.006	0.033	40.111	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	661	ILE	0	0.008	-0.007	42.135	-0.007	-0.007	0.000	0.000	0.000	0.000
473	A	662	VAL	0	-0.019	-0.003	41.965	0.002	0.002	0.000	0.000	0.000	0.000
474	A	663	VAL	0	-0.004	0.011	44.594	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	664	GLY	0	0.014	0.024	46.683	0.005	0.005	0.000	0.000	0.000	0.000
476	A	665	THR	0	-0.031	-0.018	46.651	0.005	0.005	0.000	0.000	0.000	0.000
477	A	666	GLY	0	0.036	0.022	44.998	0.002	0.002	0.000	0.000	0.000	0.000
478	A	667	THR	0	-0.008	-0.015	40.472	0.008	0.008	0.000	0.000	0.000	0.000
479	A	668	LYS	1	0.882	0.907	38.169	-0.208	-0.208	0.000	0.000	0.000	0.000
480	A	669	ILE	0	0.037	0.032	36.207	-0.016	-0.016	0.000	0.000	0.000	0.000
481	A	670	LYS	1	0.820	0.914	38.942	-0.150	-0.150	0.000	0.000	0.000	0.000
482	A	671	GLU	-1	-0.846	-0.913	39.903	0.157	0.157	0.000	0.000	0.000	0.000
483	A	672	THR	0	-0.003	-0.013	37.726	0.002	0.002	0.000	0.000	0.000	0.000
484	A	673	SER	0	-0.018	-0.010	40.551	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	674	VAL	0	-0.043	-0.018	37.201	-0.009	-0.009	0.000	0.000	0.000	0.000
486	A	675	GLU	-1	-0.821	-0.892	36.625	0.174	0.174	0.000	0.000	0.000	0.000
487	A	676	GLU	-1	-0.785	-0.885	29.066	0.323	0.323	0.000	0.000	0.000	0.000
488	A	677	GLY	0	-0.043	0.011	30.403	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	678	THR	0	-0.112	-0.078	31.249	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	679	ASN	0	-0.017	-0.022	33.855	0.017	0.017	0.000	0.000	0.000	0.000
491	A	680	LEU	0	0.028	0.015	35.133	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	681	ALA	0	-0.014	-0.002	36.535	0.002	0.002	0.000	0.000	0.000	0.000
493	A	682	PRO	0	-0.015	-0.025	38.719	0.005	0.005	0.000	0.000	0.000	0.000
494	A	683	ASN	0	-0.033	-0.030	40.142	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	684	GLN	0	0.024	0.030	40.568	-0.008	-0.008	0.000	0.000	0.000	0.000
496	A	685	GLN	0	0.045	0.020	41.776	0.006	0.006	0.000	0.000	0.000	0.000
497	A	686	VAL	0	0.014	-0.001	38.699	0.000	0.000	0.000	0.000	0.000	0.000
498	A	687	LEU	0	-0.019	0.004	42.064	0.005	0.005	0.000	0.000	0.000	0.000
499	A	688	LEU	0	-0.003	-0.002	38.748	0.008	0.008	0.000	0.000	0.000	0.000
500	A	689	LEU	0	0.007	0.006	42.386	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	690	SER	0	0.042	0.025	42.614	0.010	0.010	0.000	0.000	0.000	0.000
502	A	691	ASP	-1	-0.874	-0.928	42.521	0.191	0.191	0.000	0.000	0.000	0.000
503	A	692	LYS	1	0.828	0.880	44.465	-0.145	-0.145	0.000	0.000	0.000	0.000
504	A	693	VAL	0	-0.001	-0.002	47.959	0.000	0.000	0.000	0.000	0.000	0.000
505	A	694	GLU	-1	-0.878	-0.938	50.467	0.127	0.127	0.000	0.000	0.000	0.000
506	A	695	GLU	-1	-0.831	-0.911	53.678	0.108	0.108	0.000	0.000	0.000	0.000
507	A	696	ILE	0	-0.109	-0.019	54.060	0.004	0.004	0.000	0.000	0.000	0.000
508	A	697	PRO	0	0.038	0.010	51.525	0.000	0.000	0.000	0.000	0.000	0.000
509	A	698	ASP	-1	-0.849	-0.922	53.145	0.098	0.098	0.000	0.000	0.000	0.000
510	A	699	MET	0	0.006	-0.025	52.968	0.004	0.004	0.000	0.000	0.000	0.000
511	A	700	TYR	0	-0.029	0.006	54.592	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	701	GLY	0	0.045	0.006	52.973	0.003	0.003	0.000	0.000	0.000	0.000
513	A	702	TRP	0	-0.030	-0.015	50.475	0.003	0.003	0.000	0.000	0.000	0.000
514	A	703	LYS	1	0.855	0.907	47.722	-0.101	-0.101	0.000	0.000	0.000	0.000
515	A	704	LYS	1	0.818	0.888	51.559	-0.076	-0.076	0.000	0.000	0.000	0.000
516	A	705	GLU	-1	-0.763	-0.877	48.209	0.096	0.096	0.000	0.000	0.000	0.000
517	A	706	THR	0	-0.037	-0.031	47.052	0.003	0.003	0.000	0.000	0.000	0.000
518	A	707	ALA	0	0.046	0.024	49.179	0.004	0.004	0.000	0.000	0.000	0.000
519	A	708	GLU	-1	-0.783	-0.885	52.291	0.085	0.085	0.000	0.000	0.000	0.000
520	A	709	THR	0	-0.089	-0.044	46.112	0.000	0.000	0.000	0.000	0.000	0.000
521	A	710	PHE	0	0.057	0.027	49.440	0.004	0.004	0.000	0.000	0.000	0.000
522	A	711	ALA	0	0.006	-0.009	50.574	0.001	0.001	0.000	0.000	0.000	0.000
523	A	712	LYS	1	0.904	0.961	48.865	-0.112	-0.112	0.000	0.000	0.000	0.000
524	A	713	TRP	0	-0.038	-0.038	43.480	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	714	LEU	0	-0.030	-0.012	50.010	0.004	0.004	0.000	0.000	0.000	0.000
526	A	715	ASP	-1	-0.890	-0.935	52.859	0.089	0.089	0.000	0.000	0.000	0.000
527	A	716	ILE	0	-0.025	0.016	54.541	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	717	GLU	-1	-0.908	-0.961	57.596	0.071	0.071	0.000	0.000	0.000	0.000
529	A	718	LEU	0	-0.002	0.004	55.605	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	719	GLU	-1	-0.877	-0.941	59.661	0.061	0.061	0.000	0.000	0.000	0.000
531	A	720	PHE	0	-0.010	-0.016	55.914	0.001	0.001	0.000	0.000	0.000	0.000
532	A	721	GLU	-1	-0.859	-0.893	61.972	0.058	0.058	0.000	0.000	0.000	0.000
533	A	722	GLY	0	0.058	0.032	63.690	0.002	0.002	0.000	0.000	0.000	0.000
534	A	723	SER	0	-0.059	-0.046	62.312	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	724	GLY	0	0.028	0.019	59.496	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	725	SER	0	-0.020	0.009	53.999	0.001	0.001	0.000	0.000	0.000	0.000
537	A	726	VAL	0	0.013	0.017	52.696	0.005	0.005	0.000	0.000	0.000	0.000
538	A	727	VAL	0	0.013	0.008	54.983	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	728	GLN	0	-0.030	-0.015	56.787	0.002	0.002	0.000	0.000	0.000	0.000
540	A	729	LYS	1	0.921	0.932	59.511	-0.066	-0.066	0.000	0.000	0.000	0.000
541	A	730	GLN	0	-0.010	0.016	57.427	0.001	0.001	0.000	0.000	0.000	0.000
542	A	731	ASP	-1	-0.801	-0.890	61.418	0.073	0.073	0.000	0.000	0.000	0.000
543	A	732	VAL	0	0.006	0.031	61.086	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	733	ARG	1	0.870	0.934	60.635	-0.078	-0.078	0.000	0.000	0.000	0.000
545	A	734	THR	0	0.053	0.015	56.051	0.000	0.000	0.000	0.000	0.000	0.000
546	A	735	ASN	0	-0.014	-0.008	55.989	0.003	0.003	0.000	0.000	0.000	0.000
547	A	736	THR	0	0.029	0.015	57.930	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	737	ALA	0	0.045	0.006	58.637	0.004	0.004	0.000	0.000	0.000	0.000
549	A	738	ILE	0	-0.006	-0.001	54.235	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	739	LYS	1	0.893	0.941	58.260	-0.092	-0.092	0.000	0.000	0.000	0.000
551	A	740	ASN	0	-0.020	-0.006	59.712	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	741	ILE	0	0.047	0.044	60.528	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	742	LYS	1	0.836	0.908	59.282	-0.085	-0.085	0.000	0.000	0.000	0.000
554	A	743	LYS	1	0.816	0.901	61.663	-0.066	-0.066	0.000	0.000	0.000	0.000
555	A	744	ILE	0	-0.017	0.011	57.792	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	745	LYS	1	0.825	0.895	61.019	-0.069	-0.069	0.000	0.000	0.000	0.000
557	A	746	LEU	0	-0.015	-0.024	56.773	0.001	0.001	0.000	0.000	0.000	0.000
558	A	747	THR	0	-0.003	-0.024	60.915	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	748	LEU	0	-0.061	-0.020	57.456	0.003	0.003	0.000	0.000	0.000	0.000
560	A	749	GLY	0	0.022	0.003	59.124	-0.003	-0.003	0.000	0.000	0.000	0.000
561	A	750	ASP	-1	-0.932	-0.970	56.085	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLN)