FMO DATABASE

FMODB ID: 89LKY

Calculation Name: 2QSF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QSF

Chain ID: A

ChEMBL ID:

UniProt ID: P32628

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	495
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9568953.7259
FMO2-HF: Nuclear repulsion	9363817.53516
FMO2-HF: Total energy	-205136.19074
FMO2-MP2: Total energy	-205727.499828

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:126:ARG)

Summations of interaction energy for fragment #1(A:126:ARG)

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.
388.478	391.125	-0.028	-1.403	-1.216	0

Interaction energy analysis for fragmet #1(A:126:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.014 / q_NPA : 0.997

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].
3	A	128	SER	0	0.034	0.022	3.811	2.188	4.570	-0.034	-1.323	-1.024
4	A	129	ARG	1	1.032	0.996	6.525	19.433	19.433	0.000	0.000	0.000
5	A	130	ASN	0	0.005	0.018	8.597	0.941	0.941	0.000	0.000	0.000
6	A	131	VAL	0	-0.081	-0.021	7.748	1.344	1.344	0.000	0.000	0.000
7	A	132	CYS	0	-0.001	0.000	10.164	-0.146	-0.146	0.000	0.000	0.000
8	A	133	SER	0	0.112	0.053	8.155	-3.000	-3.000	0.000	0.000	0.000
9	A	134	ASN	0	0.046	-0.012	3.323	2.624	2.889	0.006	-0.080	-0.192
10	A	135	GLU	-1	-0.931	-0.956	7.358	-22.501	-22.501	0.000	0.000	0.000
11	A	136	GLU	-1	-0.679	-0.802	10.756	-16.958	-16.958	0.000	0.000	0.000
12	A	137	ARG	1	0.925	0.952	7.802	33.628	33.628	0.000	0.000	0.000
13	A	138	LYS	1	0.882	0.936	8.532	30.244	30.244	0.000	0.000	0.000
14	A	139	ARG	1	0.907	0.932	12.716	17.882	17.882	0.000	0.000	0.000
15	A	140	ARG	1	0.836	0.912	14.812	19.649	19.649	0.000	0.000	0.000
16	A	141	LYS	1	0.902	0.967	14.182	21.391	21.391	0.000	0.000	0.000
17	A	142	TYR	0	0.068	0.024	16.783	0.798	0.798	0.000	0.000	0.000
18	A	143	PHE	0	0.049	0.029	18.967	0.784	0.784	0.000	0.000	0.000
19	A	144	HIS	0	-0.047	0.001	19.732	0.913	0.913	0.000	0.000	0.000
20	A	145	MET	0	-0.026	-0.016	20.118	0.268	0.268	0.000	0.000	0.000
21	A	146	LEU	0	0.022	0.008	22.834	0.608	0.608	0.000	0.000	0.000
22	A	147	TYR	0	0.037	0.008	24.543	0.543	0.543	0.000	0.000	0.000
23	A	148	LEU	0	-0.012	-0.015	24.685	0.513	0.513	0.000	0.000	0.000
24	A	149	VAL	0	0.017	0.016	26.836	0.426	0.426	0.000	0.000	0.000
25	A	150	CYS	0	0.030	0.019	29.072	0.479	0.479	0.000	0.000	0.000
26	A	151	LEU	0	-0.009	0.003	28.690	0.408	0.408	0.000	0.000	0.000
27	A	152	MET	0	0.000	0.001	30.056	0.190	0.190	0.000	0.000	0.000
28	A	153	VAL	0	0.047	0.028	33.064	0.324	0.324	0.000	0.000	0.000
29	A	154	HIS	0	-0.033	-0.016	34.650	0.487	0.487	0.000	0.000	0.000
30	A	155	GLY	0	0.002	-0.013	35.871	0.286	0.286	0.000	0.000	0.000
31	A	156	PHE	0	-0.011	0.005	37.364	0.192	0.192	0.000	0.000	0.000
32	A	157	ILE	0	0.061	0.024	38.938	0.254	0.254	0.000	0.000	0.000
33	A	158	ARG	1	0.823	0.917	40.502	7.846	7.846	0.000	0.000	0.000
34	A	159	ASN	0	0.072	0.025	41.628	0.329	0.329	0.000	0.000	0.000
35	A	160	GLU	-1	-0.892	-0.944	43.436	-7.122	-7.122	0.000	0.000	0.000
36	A	161	TRP	0	-0.078	-0.044	44.120	0.256	0.256	0.000	0.000	0.000
37	A	162	ILE	0	-0.018	-0.003	44.272	0.197	0.197	0.000	0.000	0.000
38	A	163	ASN	0	-0.009	0.017	47.978	0.172	0.172	0.000	0.000	0.000
39	A	164	SER	0	-0.062	-0.017	50.179	0.183	0.183	0.000	0.000	0.000
40	A	165	LYS	1	1.040	1.007	52.355	5.850	5.850	0.000	0.000	0.000
41	A	166	ARG	1	0.918	0.956	55.828	5.838	5.838	0.000	0.000	0.000
42	A	167	LEU	0	-0.020	-0.028	51.192	0.091	0.091	0.000	0.000	0.000
43	A	168	SER	0	0.063	0.040	54.981	0.091	0.091	0.000	0.000	0.000
44	A	169	ARG	1	1.011	1.019	56.206	5.389	5.389	0.000	0.000	0.000
45	A	170	LYS	1	0.923	0.957	57.979	5.528	5.528	0.000	0.000	0.000
46	A	171	LEU	0	-0.004	-0.012	53.075	0.043	0.043	0.000	0.000	0.000
47	A	172	SER	0	0.019	-0.008	57.450	-0.003	-0.003	0.000	0.000	0.000
48	A	173	ASN	0	-0.022	-0.006	59.573	0.099	0.099	0.000	0.000	0.000
49	A	174	LEU	0	-0.027	0.001	56.821	0.041	0.041	0.000	0.000	0.000
50	A	175	VAL	0	-0.029	-0.018	57.346	-0.025	-0.025	0.000	0.000	0.000
51	A	176	PRO	0	-0.025	-0.013	60.400	0.061	0.061	0.000	0.000	0.000
52	A	177	GLU	-1	-0.799	-0.904	62.747	-5.037	-5.037	0.000	0.000	0.000
53	A	178	LYS	1	1.009	1.004	64.404	4.797	4.797	0.000	0.000	0.000
54	A	179	VAL	0	-0.041	-0.026	58.466	-0.048	-0.048	0.000	0.000	0.000
55	A	180	PHE	0	0.041	0.014	59.145	-0.147	-0.147	0.000	0.000	0.000
56	A	181	GLU	-1	-0.861	-0.936	60.028	-4.951	-4.951	0.000	0.000	0.000
57	A	182	LEU	0	-0.032	0.005	58.731	-0.062	-0.062	0.000	0.000	0.000
58	A	183	LEU	0	-0.073	-0.040	54.265	-0.114	-0.114	0.000	0.000	0.000
59	A	184	HIS	1	0.689	0.856	56.126	5.467	5.467	0.000	0.000	0.000
60	A	185	PRO	0	0.010	0.014	57.172	0.087	0.087	0.000	0.000	0.000
61	A	186	GLN	0	0.083	0.038	59.990	-0.117	-0.117	0.000	0.000	0.000
62	A	187	LYS	1	0.861	0.925	57.081	5.434	5.434	0.000	0.000	0.000
63	A	188	ASP	-1	-0.849	-0.930	60.565	-5.024	-5.024	0.000	0.000	0.000
64	A	189	GLU	-1	-0.900	-0.955	61.182	-5.136	-5.136	0.000	0.000	0.000
65	A	190	GLU	-1	-0.936	-0.937	62.316	-4.954	-4.954	0.000	0.000	0.000
66	A	191	LEU	0	0.035	0.004	57.310	-0.092	-0.092	0.000	0.000	0.000
67	A	192	PRO	0	0.034	0.002	55.656	-0.046	-0.046	0.000	0.000	0.000
68	A	193	LEU	0	0.011	0.005	52.835	-0.064	-0.064	0.000	0.000	0.000
69	A	194	ARG	1	0.961	0.970	55.896	5.067	5.067	0.000	0.000	0.000
70	A	195	SER	0	0.016	0.016	56.601	0.056	0.056	0.000	0.000	0.000
71	A	196	THR	0	-0.054	-0.055	51.426	-0.006	-0.006	0.000	0.000	0.000
72	A	197	ARG	1	0.909	0.954	54.088	5.482	5.482	0.000	0.000	0.000
73	A	198	LYS	1	1.000	1.009	55.841	5.130	5.130	0.000	0.000	0.000
74	A	199	LEU	0	0.027	0.028	51.496	-0.010	-0.010	0.000	0.000	0.000
75	A	200	LEU	0	-0.046	-0.035	49.590	-0.054	-0.054	0.000	0.000	0.000
76	A	201	ASP	-1	-0.894	-0.944	53.120	-5.471	-5.471	0.000	0.000	0.000
77	A	202	GLY	0	0.057	0.023	56.261	0.038	0.038	0.000	0.000	0.000
78	A	203	LEU	0	-0.034	-0.026	49.533	-0.026	-0.026	0.000	0.000	0.000
79	A	204	LYS	1	0.956	0.977	52.728	5.684	5.684	0.000	0.000	0.000
80	A	205	LYS	1	1.006	1.009	53.646	5.255	5.255	0.000	0.000	0.000
81	A	206	CYS	0	-0.046	-0.027	53.450	0.033	0.033	0.000	0.000	0.000
82	A	207	MET	0	-0.040	-0.006	49.457	-0.085	-0.085	0.000	0.000	0.000
83	A	208	GLU	-1	-0.934	-0.973	52.406	-5.602	-5.602	0.000	0.000	0.000
84	A	209	LEU	0	-0.052	-0.030	55.310	0.027	0.027	0.000	0.000	0.000
85	A	210	TRP	0	0.030	0.010	49.627	0.097	0.097	0.000	0.000	0.000
86	A	211	GLN	0	-0.006	-0.011	50.294	-0.166	-0.166	0.000	0.000	0.000
87	A	212	LYS	1	0.930	0.987	53.711	5.379	5.379	0.000	0.000	0.000
88	A	213	HIS	0	-0.041	-0.018	54.094	0.118	0.118	0.000	0.000	0.000
89	A	214	TRP	0	-0.046	-0.005	48.984	0.018	0.018	0.000	0.000	0.000
90	A	215	LYS	1	0.943	0.982	53.705	5.414	5.414	0.000	0.000	0.000
91	A	216	ILE	0	0.023	0.014	51.579	-0.030	-0.030	0.000	0.000	0.000
92	A	217	THR	0	0.047	0.012	47.186	-0.092	-0.092	0.000	0.000	0.000
93	A	218	LYS	1	0.927	0.971	46.701	6.490	6.490	0.000	0.000	0.000
94	A	219	LYS	1	0.985	0.986	42.999	7.053	7.053	0.000	0.000	0.000
95	A	220	TYR	0	-0.029	-0.050	39.105	0.065	0.065	0.000	0.000	0.000
96	A	221	ASP	-1	-0.905	-0.940	39.962	-7.535	-7.535	0.000	0.000	0.000
97	A	222	ASN	0	-0.068	-0.051	35.800	-0.050	-0.050	0.000	0.000	0.000
98	A	223	GLU	-1	-0.750	-0.901	32.488	-9.243	-9.243	0.000	0.000	0.000
99	A	224	GLY	0	0.031	0.025	34.759	-0.086	-0.086	0.000	0.000	0.000
100	A	225	LEU	0	-0.042	-0.029	33.546	-0.184	-0.184	0.000	0.000	0.000
101	A	226	TYR	0	-0.051	-0.046	31.661	-0.190	-0.190	0.000	0.000	0.000
102	A	227	MET	0	-0.072	-0.023	24.169	-0.357	-0.357	0.000	0.000	0.000
103	A	228	ARG	1	0.910	0.968	27.051	10.501	10.501	0.000	0.000	0.000
104	A	229	THR	0	0.021	0.012	23.668	-0.607	-0.607	0.000	0.000	0.000
105	A	230	TRP	0	-0.011	-0.051	18.817	0.257	0.257	0.000	0.000	0.000
106	A	231	LYS	1	0.978	1.011	21.769	13.262	13.262	0.000	0.000	0.000
107	A	232	GLU	-1	-0.780	-0.900	23.518	-10.571	-10.571	0.000	0.000	0.000
108	A	233	ILE	0	-0.075	-0.046	23.522	0.321	0.321	0.000	0.000	0.000
109	A	234	GLU	-1	-0.937	-0.948	21.312	-13.471	-13.471	0.000	0.000	0.000
110	A	235	MET	0	0.057	0.027	24.403	0.133	0.133	0.000	0.000	0.000
111	A	236	SER	0	-0.143	-0.069	27.659	0.497	0.497	0.000	0.000	0.000
112	A	237	ALA	0	0.017	0.014	28.696	0.339	0.339	0.000	0.000	0.000
113	A	238	ASN	0	0.015	0.000	28.713	0.119	0.119	0.000	0.000	0.000
114	A	239	ASN	0	-0.029	-0.006	31.549	0.158	0.158	0.000	0.000	0.000
115	A	240	LYS	1	0.974	0.979	33.544	8.553	8.553	0.000	0.000	0.000
116	A	241	ARG	1	0.866	0.958	33.712	9.187	9.187	0.000	0.000	0.000
117	A	242	LYS	1	0.984	0.991	37.452	7.127	7.127	0.000	0.000	0.000
118	A	243	PHE	0	0.033	0.010	35.029	-0.022	-0.022	0.000	0.000	0.000
119	A	244	LYS	1	0.977	0.994	41.019	6.606	6.606	0.000	0.000	0.000
120	A	245	THR	0	0.025	0.009	43.497	-0.101	-0.101	0.000	0.000	0.000
121	A	246	LEU	0	0.000	0.012	43.627	0.170	0.170	0.000	0.000	0.000
122	A	247	LYS	1	0.969	0.978	44.359	6.310	6.310	0.000	0.000	0.000
123	A	248	ARG	1	1.033	1.014	46.842	6.552	6.552	0.000	0.000	0.000
124	A	249	SER	0	0.011	-0.012	48.087	0.034	0.034	0.000	0.000	0.000
125	A	250	ASP	-1	-0.859	-0.931	48.456	-6.300	-6.300	0.000	0.000	0.000
126	A	251	PHE	0	0.037	0.025	46.428	0.052	0.052	0.000	0.000	0.000
127	A	252	LEU	0	-0.021	-0.019	48.759	0.096	0.096	0.000	0.000	0.000
128	A	253	ARG	1	0.918	0.967	52.019	5.864	5.864	0.000	0.000	0.000
129	A	254	ALA	0	0.047	0.031	49.836	0.110	0.110	0.000	0.000	0.000
130	A	255	VAL	0	0.045	0.038	49.485	0.055	0.055	0.000	0.000	0.000
131	A	256	SER	0	-0.111	-0.068	52.032	0.103	0.103	0.000	0.000	0.000
132	A	257	LYS	1	0.926	0.957	55.119	5.603	5.603	0.000	0.000	0.000
133	A	258	GLY	0	0.051	0.055	53.249	0.063	0.063	0.000	0.000	0.000
134	A	259	HIS	0	-0.079	-0.048	52.078	0.077	0.077	0.000	0.000	0.000
135	A	260	GLY	0	0.014	-0.010	48.144	-0.045	-0.045	0.000	0.000	0.000
136	A	261	ASP	-1	-0.821	-0.893	42.693	-7.444	-7.444	0.000	0.000	0.000
137	A	262	PRO	0	0.028	-0.012	41.962	0.099	0.099	0.000	0.000	0.000
138	A	263	ASP	-1	-0.830	-0.893	38.940	-8.176	-8.176	0.000	0.000	0.000
139	A	264	ILE	0	-0.073	-0.046	42.002	0.083	0.083	0.000	0.000	0.000
140	A	265	SER	0	0.017	0.021	45.170	0.128	0.128	0.000	0.000	0.000
141	A	266	VAL	0	0.025	0.015	42.462	0.130	0.130	0.000	0.000	0.000
142	A	267	GLN	0	0.050	0.024	40.899	0.265	0.265	0.000	0.000	0.000
143	A	268	GLY	0	0.012	0.000	45.280	0.087	0.087	0.000	0.000	0.000
144	A	269	PHE	0	0.019	0.016	47.574	0.104	0.104	0.000	0.000	0.000
145	A	270	VAL	0	-0.004	-0.016	44.500	0.096	0.096	0.000	0.000	0.000
146	A	271	ALA	0	0.010	-0.002	47.937	0.082	0.082	0.000	0.000	0.000
147	A	272	MET	0	-0.012	0.006	50.400	0.102	0.102	0.000	0.000	0.000
148	A	273	LEU	0	0.024	0.013	48.987	0.092	0.092	0.000	0.000	0.000
149	A	274	ARG	1	0.757	0.856	44.456	7.050	7.050	0.000	0.000	0.000
150	A	275	ALA	0	-0.064	-0.020	52.113	0.068	0.068	0.000	0.000	0.000
151	A	276	CYS	0	-0.023	0.019	55.157	0.127	0.127	0.000	0.000	0.000
152	A	277	ASN	0	0.015	-0.008	54.809	-0.052	-0.052	0.000	0.000	0.000
153	A	278	VAL	0	0.028	0.024	50.578	0.010	0.010	0.000	0.000	0.000
154	A	279	ASN	0	-0.079	-0.056	47.087	-0.138	-0.138	0.000	0.000	0.000
155	A	280	ALA	0	0.055	0.017	47.025	-0.070	-0.070	0.000	0.000	0.000
156	A	281	ARG	1	0.796	0.876	39.633	7.876	7.876	0.000	0.000	0.000
157	A	282	LEU	0	-0.009	0.011	40.152	0.092	0.092	0.000	0.000	0.000
158	A	283	ILE	0	-0.055	-0.017	36.630	-0.165	-0.165	0.000	0.000	0.000
159	A	284	MET	0	0.031	0.014	33.476	0.135	0.135	0.000	0.000	0.000
160	A	285	SER	0	-0.035	-0.016	31.318	-0.349	-0.349	0.000	0.000	0.000
161	A	286	CYS	0	-0.009	-0.010	29.320	0.034	0.034	0.000	0.000	0.000
162	A	287	GLN	0	0.060	0.026	27.558	-0.799	-0.799	0.000	0.000	0.000
163	A	288	PRO	0	0.007	0.027	24.296	0.058	0.058	0.000	0.000	0.000
164	A	289	PRO	0	0.085	0.049	21.898	-0.079	-0.079	0.000	0.000	0.000
165	A	290	ASP	-1	-0.774	-0.890	18.780	-16.356	-16.356	0.000	0.000	0.000
166	A	291	PHE	0	0.005	0.004	15.260	-0.949	-0.949	0.000	0.000	0.000
167	A	292	THR	0	-0.156	-0.076	14.259	-1.406	-1.406	0.000	0.000	0.000
168	A	293	ASN	0	0.016	0.019	14.168	-1.498	-1.498	0.000	0.000	0.000
169	A	294	MET	0	0.047	0.012	9.786	0.007	0.007	0.000	0.000	0.000
170	A	295	LYS	1	0.949	0.988	13.132	15.116	15.116	0.000	0.000	0.000
171	A	296	ILE	0	0.011	0.001	14.595	0.394	0.394	0.000	0.000	0.000
172	A	297	ASP	-1	-0.835	-0.896	16.041	-12.909	-12.909	0.000	0.000	0.000
173	A	298	THR	0	-0.087	-0.045	19.668	-0.167	-0.167	0.000	0.000	0.000
174	A	299	SER	0	0.055	-0.013	21.763	0.417	0.417	0.000	0.000	0.000
175	A	300	LEU	0	-0.118	-0.118	25.340	-0.231	-0.231	0.000	0.000	0.000
176	A	301	ASN	0	0.053	0.087	24.820	0.192	0.192	0.000	0.000	0.000
177	A	302	GLY	0	0.006	-0.006	28.762	0.245	0.245	0.000	0.000	0.000
178	A	303	ASN	0	-0.081	-0.037	29.952	0.264	0.264	0.000	0.000	0.000
179	A	304	ASN	0	-0.030	-0.007	30.940	0.005	0.005	0.000	0.000	0.000
180	A	305	ALA	0	0.001	0.000	32.410	0.292	0.292	0.000	0.000	0.000
181	A	306	TYR	0	0.036	0.002	35.500	-0.036	-0.036	0.000	0.000	0.000
182	A	307	LYS	1	0.956	0.956	37.790	7.240	7.240	0.000	0.000	0.000
183	A	308	ASP	-1	-0.842	-0.922	34.076	-8.611	-8.611	0.000	0.000	0.000
184	A	309	MET	0	-0.039	0.000	33.098	-0.182	-0.182	0.000	0.000	0.000
185	A	310	VAL	0	-0.027	-0.020	34.640	-0.049	-0.049	0.000	0.000	0.000
186	A	311	LYS	1	0.960	0.998	36.387	8.374	8.374	0.000	0.000	0.000
187	A	312	TYR	0	0.035	0.011	34.658	0.093	0.093	0.000	0.000	0.000
188	A	313	PRO	0	-0.011	0.028	36.081	-0.163	-0.163	0.000	0.000	0.000
189	A	314	ILE	0	0.029	0.030	32.804	-0.207	-0.207	0.000	0.000	0.000
190	A	315	PHE	0	-0.010	-0.021	35.701	-0.113	-0.113	0.000	0.000	0.000
191	A	316	TRP	0	-0.029	-0.028	34.432	0.064	0.064	0.000	0.000	0.000
192	A	317	CYS	0	-0.025	0.010	41.014	0.019	0.019	0.000	0.000	0.000
193	A	318	GLU	-1	-0.735	-0.820	39.423	-8.088	-8.088	0.000	0.000	0.000
194	A	319	VAL	0	0.025	0.030	43.657	0.055	0.055	0.000	0.000	0.000
195	A	320	TRP	0	-0.017	0.002	44.586	-0.057	-0.057	0.000	0.000	0.000
196	A	321	ASP	-1	-0.734	-0.803	47.803	-6.045	-6.045	0.000	0.000	0.000
197	A	322	LYS	1	0.924	0.953	49.750	5.576	5.576	0.000	0.000	0.000
198	A	323	PHE	0	-0.007	-0.016	52.096	0.003	0.003	0.000	0.000	0.000
199	A	324	SER	0	-0.014	-0.027	49.258	-0.045	-0.045	0.000	0.000	0.000
200	A	325	LYS	1	0.851	0.941	47.740	6.054	6.054	0.000	0.000	0.000
201	A	326	LYS	1	0.921	0.960	42.800	7.000	7.000	0.000	0.000	0.000
202	A	327	TRP	0	-0.013	-0.009	41.903	0.172	0.172	0.000	0.000	0.000
203	A	328	ILE	0	-0.023	-0.016	43.491	-0.097	-0.097	0.000	0.000	0.000
204	A	329	THR	0	-0.012	-0.019	40.327	-0.027	-0.027	0.000	0.000	0.000
205	A	330	VAL	0	-0.018	-0.023	43.101	0.150	0.150	0.000	0.000	0.000
206	A	331	ASP	-1	-0.719	-0.869	41.920	-7.577	-7.577	0.000	0.000	0.000
207	A	332	PRO	0	-0.029	-0.024	44.229	0.072	0.072	0.000	0.000	0.000
208	A	333	VAL	0	-0.030	-0.009	44.523	0.123	0.123	0.000	0.000	0.000
209	A	334	ASN	0	-0.058	-0.031	39.764	0.138	0.138	0.000	0.000	0.000
210	A	335	LEU	0	0.014	-0.001	39.227	0.094	0.094	0.000	0.000	0.000
211	A	336	LYS	1	0.848	0.940	43.559	6.551	6.551	0.000	0.000	0.000
212	A	337	THR	0	-0.025	-0.026	44.745	0.076	0.076	0.000	0.000	0.000
213	A	338	ILE	0	0.000	0.005	45.730	-0.100	-0.100	0.000	0.000	0.000
214	A	339	GLU	-1	-0.801	-0.902	40.151	-7.689	-7.689	0.000	0.000	0.000
215	A	340	GLN	0	0.018	-0.001	44.002	-0.017	-0.017	0.000	0.000	0.000
216	A	341	VAL	0	0.012	0.014	37.715	0.019	0.019	0.000	0.000	0.000
217	A	342	ARG	1	0.907	0.961	40.602	7.087	7.087	0.000	0.000	0.000
218	A	343	LEU	0	0.097	0.030	36.911	-0.162	-0.162	0.000	0.000	0.000
219	A	344	HIS	0	-0.022	-0.012	35.695	-0.416	-0.416	0.000	0.000	0.000
220	A	345	SER	0	-0.026	-0.005	35.862	0.133	0.133	0.000	0.000	0.000
221	A	346	LYS	1	0.939	0.948	36.521	6.862	6.862	0.000	0.000	0.000
222	A	347	LEU	0	0.011	0.002	37.099	-0.023	-0.023	0.000	0.000	0.000
223	A	348	ALA	0	-0.066	-0.012	31.874	-0.190	-0.190	0.000	0.000	0.000
224	A	349	PRO	0	-0.023	-0.001	29.881	0.142	0.142	0.000	0.000	0.000
225	A	350	LYS	1	0.972	0.969	30.979	9.033	9.033	0.000	0.000	0.000
226	A	351	GLY	0	0.039	0.026	30.524	0.224	0.224	0.000	0.000	0.000
227	A	352	VAL	0	0.027	-0.003	26.260	-0.077	-0.077	0.000	0.000	0.000
228	A	353	ALA	0	0.075	0.048	28.319	-0.216	-0.216	0.000	0.000	0.000
229	A	354	CYS	0	-0.043	-0.004	30.933	0.063	0.063	0.000	0.000	0.000
230	A	355	CYS	0	-0.086	-0.036	26.890	0.002	0.002	0.000	0.000	0.000
231	A	356	GLU	-1	-0.786	-0.866	26.488	-11.026	-11.026	0.000	0.000	0.000
232	A	357	ARG	1	0.873	0.921	26.549	10.044	10.044	0.000	0.000	0.000
233	A	358	ASN	0	0.026	0.011	28.605	-0.082	-0.082	0.000	0.000	0.000
234	A	359	MET	0	0.047	0.057	21.084	-0.152	-0.152	0.000	0.000	0.000
235	A	360	LEU	0	-0.013	-0.005	26.394	-0.191	-0.191	0.000	0.000	0.000
236	A	361	ARG	1	0.803	0.883	22.358	12.380	12.380	0.000	0.000	0.000
237	A	362	TYR	0	0.020	-0.038	22.565	-0.294	-0.294	0.000	0.000	0.000
238	A	363	VAL	0	-0.001	0.016	28.521	0.161	0.161	0.000	0.000	0.000
239	A	364	ILE	0	0.022	0.018	30.662	0.032	0.032	0.000	0.000	0.000
240	A	365	ALA	0	0.026	0.008	34.205	0.195	0.195	0.000	0.000	0.000
241	A	366	TYR	0	0.004	0.002	35.346	-0.050	-0.050	0.000	0.000	0.000
242	A	367	ASP	-1	-0.800	-0.902	40.500	-7.294	-7.294	0.000	0.000	0.000
243	A	368	ARG	1	0.921	0.945	44.012	6.298	6.298	0.000	0.000	0.000
244	A	369	LYS	1	0.905	0.954	46.507	6.490	6.490	0.000	0.000	0.000
245	A	370	TYR	0	0.060	0.042	43.490	0.014	0.014	0.000	0.000	0.000
246	A	371	GLY	0	0.028	0.027	41.350	-0.129	-0.129	0.000	0.000	0.000
247	A	372	CYS	0	-0.034	-0.033	35.765	-0.106	-0.106	0.000	0.000	0.000
248	A	373	ARG	1	0.820	0.872	35.576	8.263	8.263	0.000	0.000	0.000
249	A	374	ASP	-1	-0.783	-0.848	29.267	-10.640	-10.640	0.000	0.000	0.000
250	A	375	VAL	0	0.003	-0.005	32.812	0.065	0.065	0.000	0.000	0.000
251	A	376	THR	0	0.012	-0.025	28.037	0.020	0.020	0.000	0.000	0.000
252	A	377	ARG	1	0.827	0.915	29.468	10.031	10.031	0.000	0.000	0.000
253	A	378	ARG	1	0.845	0.937	31.871	8.142	8.142	0.000	0.000	0.000
254	A	379	TYR	0	-0.024	-0.058	32.992	0.213	0.213	0.000	0.000	0.000
255	A	380	ALA	0	-0.037	-0.015	28.357	-0.062	-0.062	0.000	0.000	0.000
256	A	381	GLN	0	-0.020	-0.016	30.285	-0.124	-0.124	0.000	0.000	0.000
257	A	382	TRP	0	0.057	0.040	25.917	-0.145	-0.145	0.000	0.000	0.000
258	A	383	MET	0	-0.015	-0.012	25.487	-0.673	-0.673	0.000	0.000	0.000
259	A	384	ASN	0	-0.025	-0.037	24.555	-0.758	-0.758	0.000	0.000	0.000
260	A	385	SER	0	0.028	0.030	22.000	-0.517	-0.517	0.000	0.000	0.000
261	A	386	LYS	1	0.852	0.935	21.060	12.506	12.506	0.000	0.000	0.000
262	A	387	VAL	0	-0.036	-0.025	21.204	-0.618	-0.618	0.000	0.000	0.000
263	A	388	ARG	1	1.018	1.021	18.616	14.329	14.329	0.000	0.000	0.000
264	A	389	LYS	1	0.956	0.981	15.912	16.498	16.498	0.000	0.000	0.000
265	A	390	ARG	1	0.899	0.916	17.030	12.794	12.794	0.000	0.000	0.000
266	A	391	ARG	1	0.778	0.889	19.477	11.982	11.982	0.000	0.000	0.000
267	A	392	ILE	0	0.004	-0.014	18.171	-0.883	-0.883	0.000	0.000	0.000
268	A	393	THR	0	0.024	-0.001	19.619	-0.292	-0.292	0.000	0.000	0.000
269	A	394	LYS	1	0.867	0.970	13.368	20.193	20.193	0.000	0.000	0.000
270	A	395	ASP	-1	-0.898	-0.946	15.510	-18.569	-18.569	0.000	0.000	0.000
271	A	396	ASP	-1	-0.856	-0.928	17.445	-13.822	-13.822	0.000	0.000	0.000
272	A	397	PHE	0	0.018	0.001	18.249	0.827	0.827	0.000	0.000	0.000
273	A	398	GLY	0	0.014	-0.009	19.409	0.644	0.644	0.000	0.000	0.000
274	A	399	GLU	-1	-0.911	-0.956	20.870	-11.564	-11.564	0.000	0.000	0.000
275	A	400	LYS	1	0.945	0.974	23.041	13.290	13.290	0.000	0.000	0.000
276	A	401	TRP	0	-0.039	-0.029	23.024	0.557	0.557	0.000	0.000	0.000
277	A	402	PHE	0	0.021	-0.009	24.648	0.535	0.535	0.000	0.000	0.000
278	A	403	ARG	1	0.966	0.993	26.485	11.115	11.115	0.000	0.000	0.000
279	A	404	LYS	1	0.970	0.991	26.246	12.367	12.367	0.000	0.000	0.000
280	A	405	VAL	0	0.035	0.023	27.910	0.390	0.390	0.000	0.000	0.000
281	A	406	ILE	0	0.000	-0.002	30.810	0.319	0.319	0.000	0.000	0.000
282	A	407	THR	0	-0.052	-0.033	32.729	0.409	0.409	0.000	0.000	0.000
283	A	408	ALA	0	-0.009	-0.004	33.736	0.294	0.294	0.000	0.000	0.000
284	A	409	LEU	0	-0.021	-0.012	33.781	0.179	0.179	0.000	0.000	0.000
285	A	410	HIS	0	-0.049	0.017	37.088	0.236	0.236	0.000	0.000	0.000
286	A	411	HIS	0	-0.016	-0.017	38.789	0.196	0.196	0.000	0.000	0.000
287	A	412	ARG	1	0.793	0.887	42.074	7.699	7.699	0.000	0.000	0.000
288	A	413	LYS	1	0.941	0.966	41.188	7.490	7.490	0.000	0.000	0.000
289	A	414	ARG	1	0.815	0.887	38.150	8.046	8.046	0.000	0.000	0.000
290	A	415	THR	0	-0.013	0.001	43.297	0.215	0.215	0.000	0.000	0.000
291	A	416	LYS	1	1.101	1.040	44.835	6.607	6.607	0.000	0.000	0.000
292	A	417	ILE	0	-0.039	-0.019	44.234	-0.078	-0.078	0.000	0.000	0.000
293	A	418	ASP	-1	-0.781	-0.895	40.844	-7.728	-7.728	0.000	0.000	0.000
294	A	419	ASP	-1	-0.821	-0.892	40.773	-7.600	-7.600	0.000	0.000	0.000
295	A	420	TYR	0	-0.009	-0.016	42.140	-0.039	-0.039	0.000	0.000	0.000
296	A	421	GLU	-1	-0.757	-0.836	38.412	-8.161	-8.161	0.000	0.000	0.000
297	A	422	ASP	-1	-0.723	-0.842	37.276	-8.666	-8.666	0.000	0.000	0.000
298	A	423	GLN	0	-0.013	0.000	37.699	-0.071	-0.071	0.000	0.000	0.000
299	A	424	TYR	0	-0.045	-0.026	37.502	-0.142	-0.142	0.000	0.000	0.000
300	A	425	PHE	0	-0.016	-0.042	34.248	-0.088	-0.088	0.000	0.000	0.000
301	A	426	PHE	0	0.065	0.047	34.469	-0.235	-0.235	0.000	0.000	0.000
302	A	427	GLN	0	0.065	0.021	35.231	-0.123	-0.123	0.000	0.000	0.000
303	A	428	ARG	1	0.799	0.931	33.739	8.787	8.787	0.000	0.000	0.000
304	A	429	ASP	-1	-0.866	-0.938	30.159	-10.347	-10.347	0.000	0.000	0.000
305	A	430	GLU	-1	-0.969	-0.972	31.425	-8.570	-8.570	0.000	0.000	0.000
306	A	431	SER	0	-0.040	-0.055	33.831	0.051	0.051	0.000	0.000	0.000
307	A	432	GLU	-1	-0.875	-0.907	26.856	-11.170	-11.170	0.000	0.000	0.000
308	A	433	GLY	0	0.068	0.035	30.886	0.008	0.008	0.000	0.000	0.000
309	A	434	ILE	0	-0.044	-0.025	26.090	-0.373	-0.373	0.000	0.000	0.000
310	A	435	PRO	0	-0.053	-0.022	23.139	0.151	0.151	0.000	0.000	0.000
311	A	436	ASP	-1	-0.853	-0.930	25.286	-11.280	-11.280	0.000	0.000	0.000
312	A	437	SER	0	-0.017	-0.013	20.277	-0.399	-0.399	0.000	0.000	0.000
313	A	438	VAL	0	0.053	0.016	16.263	-0.139	-0.139	0.000	0.000	0.000
314	A	439	GLN	0	-0.032	-0.024	15.248	-0.331	-0.331	0.000	0.000	0.000
315	A	440	ASP	-1	-0.833	-0.917	16.595	-14.485	-14.485	0.000	0.000	0.000
316	A	441	LEU	0	-0.001	-0.003	19.453	0.271	0.271	0.000	0.000	0.000
317	A	442	LYS	1	0.841	0.938	13.727	17.254	17.254	0.000	0.000	0.000
318	A	443	ASN	0	-0.090	-0.048	14.232	-0.608	-0.608	0.000	0.000	0.000
319	A	444	HIS	0	0.066	0.072	17.288	-0.094	-0.094	0.000	0.000	0.000
320	A	445	PRO	0	-0.058	-0.047	20.746	-0.110	-0.110	0.000	0.000	0.000
321	A	446	TYR	0	0.015	-0.013	23.366	0.219	0.219	0.000	0.000	0.000
322	A	447	TYR	0	0.019	0.005	24.113	0.350	0.350	0.000	0.000	0.000
323	A	448	VAL	0	-0.008	-0.014	20.006	-0.680	-0.680	0.000	0.000	0.000
324	A	449	LEU	0	0.006	0.016	18.532	0.561	0.561	0.000	0.000	0.000
325	A	450	GLU	-1	-0.839	-0.943	21.070	-11.913	-11.913	0.000	0.000	0.000
326	A	451	GLN	0	0.011	-0.004	17.866	0.460	0.460	0.000	0.000	0.000
327	A	452	ASP	-1	-0.882	-0.947	16.038	-17.406	-17.406	0.000	0.000	0.000
328	A	453	ILE	0	-0.059	0.002	18.049	-0.295	-0.295	0.000	0.000	0.000
329	A	454	LYS	1	0.965	0.978	15.627	17.249	17.249	0.000	0.000	0.000
330	A	455	GLN	0	0.011	-0.015	19.554	0.066	0.066	0.000	0.000	0.000
331	A	456	THR	0	-0.004	-0.005	20.660	0.246	0.246	0.000	0.000	0.000
332	A	457	GLN	0	-0.005	0.013	21.443	-0.152	-0.152	0.000	0.000	0.000
333	A	458	ILE	0	-0.014	-0.016	24.892	-0.029	-0.029	0.000	0.000	0.000
334	A	459	VAL	0	0.027	0.022	27.658	-0.065	-0.065	0.000	0.000	0.000
335	A	460	LYS	1	0.886	0.958	29.714	9.931	9.931	0.000	0.000	0.000
336	A	461	PRO	0	0.045	0.011	32.771	0.015	0.015	0.000	0.000	0.000
337	A	462	GLY	0	0.044	0.019	36.063	0.083	0.083	0.000	0.000	0.000
338	A	463	CYS	0	-0.064	-0.010	33.103	0.053	0.053	0.000	0.000	0.000
339	A	464	LYS	1	1.001	0.995	32.641	8.086	8.086	0.000	0.000	0.000
340	A	465	GLU	-1	-0.943	-0.976	29.872	-9.552	-9.552	0.000	0.000	0.000
341	A	466	CYS	0	-0.055	-0.039	29.477	0.261	0.261	0.000	0.000	0.000
342	A	467	GLY	0	0.026	0.008	30.058	0.261	0.261	0.000	0.000	0.000
343	A	468	TYR	0	-0.018	-0.010	28.174	-0.228	-0.228	0.000	0.000	0.000
344	A	469	LEU	0	0.014	0.025	22.166	0.004	0.004	0.000	0.000	0.000
345	A	470	LYS	1	0.947	0.980	25.436	9.841	9.841	0.000	0.000	0.000
346	A	471	VAL	0	-0.033	-0.013	20.355	-0.155	-0.155	0.000	0.000	0.000
347	A	472	HIS	0	0.013	-0.002	23.436	0.210	0.210	0.000	0.000	0.000
348	A	473	GLY	0	0.060	0.032	23.672	-0.414	-0.414	0.000	0.000	0.000
349	A	474	LYS	1	0.987	0.995	25.661	9.016	9.016	0.000	0.000	0.000
350	A	475	VAL	0	0.025	0.015	22.872	0.234	0.234	0.000	0.000	0.000
351	A	476	GLY	0	-0.018	-0.001	23.848	-0.527	-0.527	0.000	0.000	0.000
352	A	477	LYS	1	0.954	0.967	20.559	12.852	12.852	0.000	0.000	0.000
353	A	478	VAL	0	0.032	0.008	24.767	-0.244	-0.244	0.000	0.000	0.000
354	A	479	LEU	0	-0.047	-0.017	20.379	-0.152	-0.152	0.000	0.000	0.000
355	A	480	LYS	1	0.939	0.986	24.829	10.561	10.561	0.000	0.000	0.000
356	A	481	VAL	0	-0.021	-0.006	24.354	-0.586	-0.586	0.000	0.000	0.000
357	A	482	TYR	0	0.074	0.034	25.345	0.376	0.376	0.000	0.000	0.000
358	A	483	ALA	0	0.075	0.034	26.050	-0.394	-0.394	0.000	0.000	0.000
359	A	484	LYS	1	0.912	0.946	20.214	14.166	14.166	0.000	0.000	0.000
360	A	485	ARG	1	0.932	0.974	26.320	9.335	9.335	0.000	0.000	0.000
361	A	486	ASP	-1	-0.847	-0.921	29.303	-9.180	-9.180	0.000	0.000	0.000
362	A	487	ILE	0	-0.069	-0.023	24.426	0.033	0.033	0.000	0.000	0.000
363	A	488	ALA	0	-0.013	-0.016	27.805	0.059	0.059	0.000	0.000	0.000
364	A	489	ASP	-1	-0.923	-0.964	23.682	-12.971	-12.971	0.000	0.000	0.000
365	A	490	LEU	0	-0.045	-0.026	25.897	0.436	0.436	0.000	0.000	0.000
366	A	491	LYS	1	0.911	0.955	25.161	11.192	11.192	0.000	0.000	0.000
367	A	492	SER	0	0.056	0.033	26.077	0.534	0.534	0.000	0.000	0.000
368	A	493	ALA	0	0.052	0.013	28.441	0.031	0.031	0.000	0.000	0.000
369	A	494	ARG	1	0.930	0.985	27.044	10.798	10.798	0.000	0.000	0.000
370	A	495	GLN	0	0.031	0.005	23.672	0.119	0.119	0.000	0.000	0.000
371	A	496	TRP	0	0.007	0.005	27.006	-0.149	-0.149	0.000	0.000	0.000
372	A	497	TYR	0	0.051	0.050	30.257	0.109	0.109	0.000	0.000	0.000
373	A	498	MET	0	-0.087	-0.034	24.198	0.121	0.121	0.000	0.000	0.000
374	A	499	ASN	0	-0.109	-0.068	26.778	-0.287	-0.287	0.000	0.000	0.000
375	A	500	GLY	0	0.035	0.021	30.265	0.211	0.211	0.000	0.000	0.000
376	A	501	ARG	1	0.854	0.912	33.212	9.021	9.021	0.000	0.000	0.000
377	A	502	ILE	0	0.026	0.010	34.163	-0.280	-0.280	0.000	0.000	0.000
378	A	503	LEU	0	-0.044	-0.027	33.799	0.004	0.004	0.000	0.000	0.000
379	A	504	LYS	1	0.994	1.012	37.431	7.814	7.814	0.000	0.000	0.000
380	A	505	THR	0	0.051	0.020	40.780	-0.128	-0.128	0.000	0.000	0.000
381	A	506	GLY	0	0.015	0.024	42.940	-0.014	-0.014	0.000	0.000	0.000
382	A	507	SER	0	-0.031	-0.022	37.944	-0.102	-0.102	0.000	0.000	0.000
383	A	508	ARG	1	0.948	0.973	37.548	7.641	7.641	0.000	0.000	0.000
384	A	509	CYS	0	-0.039	-0.011	32.380	-0.019	-0.019	0.000	0.000	0.000
385	A	510	LYS	1	0.924	0.958	31.572	8.846	8.846	0.000	0.000	0.000
386	A	511	LYS	1	0.900	0.960	24.896	11.718	11.718	0.000	0.000	0.000
387	A	512	VAL	0	0.023	0.006	29.128	0.043	0.043	0.000	0.000	0.000
388	A	513	ILE	0	-0.031	0.014	22.281	-0.098	-0.098	0.000	0.000	0.000
389	A	514	LYS	1	0.975	0.993	24.895	11.452	11.452	0.000	0.000	0.000
390	A	515	ARG	1	0.968	0.982	19.462	14.003	14.003	0.000	0.000	0.000
391	A	528	ASP	-1	-0.890	-0.956	27.080	-11.098	-11.098	0.000	0.000	0.000
392	A	529	GLU	-1	-0.939	-0.974	23.820	-12.494	-12.494	0.000	0.000	0.000
393	A	530	ARG	1	0.959	0.974	27.893	9.043	9.043	0.000	0.000	0.000
394	A	531	LEU	0	-0.022	-0.014	25.076	-0.121	-0.121	0.000	0.000	0.000
395	A	532	TYR	0	0.043	0.014	29.350	0.232	0.232	0.000	0.000	0.000
396	A	533	SER	0	-0.016	-0.018	30.452	-0.345	-0.345	0.000	0.000	0.000
397	A	534	PHE	0	0.039	0.007	32.404	0.118	0.118	0.000	0.000	0.000
398	A	535	GLU	-1	-0.864	-0.926	33.836	-8.719	-8.719	0.000	0.000	0.000
399	A	536	ASP	-1	-0.853	-0.926	35.460	-8.468	-8.468	0.000	0.000	0.000
400	A	537	THR	0	-0.084	-0.031	33.403	-0.043	-0.043	0.000	0.000	0.000
401	A	538	GLU	-1	-0.920	-0.972	36.813	-7.323	-7.323	0.000	0.000	0.000
402	A	539	LEU	0	-0.054	-0.022	37.161	-0.269	-0.269	0.000	0.000	0.000
403	A	540	TYR	0	0.025	-0.001	36.861	0.110	0.110	0.000	0.000	0.000
404	A	541	ILE	0	0.018	0.003	38.713	-0.045	-0.045	0.000	0.000	0.000
405	A	542	PRO	0	-0.049	0.002	39.641	0.074	0.074	0.000	0.000	0.000
406	A	543	PRO	0	0.037	0.008	41.613	0.144	0.144	0.000	0.000	0.000
407	A	544	LEU	0	-0.017	-0.011	44.151	-0.121	-0.121	0.000	0.000	0.000
408	A	545	ALA	0	-0.021	-0.006	45.469	0.008	0.008	0.000	0.000	0.000
409	A	546	SER	0	0.055	0.021	47.020	0.117	0.117	0.000	0.000	0.000
410	A	547	ALA	0	0.038	0.004	50.427	-0.053	-0.053	0.000	0.000	0.000
411	A	548	SER	0	0.014	0.012	50.998	0.038	0.038	0.000	0.000	0.000
412	A	549	GLY	0	-0.021	-0.017	48.393	-0.058	-0.058	0.000	0.000	0.000
413	A	550	GLU	-1	-0.952	-0.966	46.406	-6.747	-6.747	0.000	0.000	0.000
414	A	551	ILE	0	-0.004	-0.003	40.875	-0.017	-0.017	0.000	0.000	0.000
415	A	552	THR	0	0.014	-0.001	41.836	-0.029	-0.029	0.000	0.000	0.000
416	A	553	LYS	1	0.875	0.946	39.168	7.216	7.216	0.000	0.000	0.000
417	A	554	ASN	0	0.030	0.019	33.970	0.193	0.193	0.000	0.000	0.000
418	A	555	THR	0	0.034	-0.004	35.926	0.113	0.113	0.000	0.000	0.000
419	A	556	PHE	0	-0.036	-0.026	31.932	-0.014	-0.014	0.000	0.000	0.000
420	A	557	GLY	0	0.033	0.035	36.234	-0.025	-0.025	0.000	0.000	0.000
421	A	558	ASN	0	-0.046	-0.027	33.011	0.093	0.093	0.000	0.000	0.000
422	A	559	ILE	0	0.059	0.036	35.534	0.121	0.121	0.000	0.000	0.000
423	A	560	GLU	-1	-0.912	-0.971	31.277	-10.047	-10.047	0.000	0.000	0.000
424	A	561	VAL	0	0.021	0.004	32.077	0.212	0.212	0.000	0.000	0.000
425	A	562	PHE	0	-0.009	-0.028	27.993	-0.294	-0.294	0.000	0.000	0.000
426	A	563	ALA	0	0.016	-0.004	29.978	-0.245	-0.245	0.000	0.000	0.000
427	A	564	PRO	0	0.014	0.020	32.679	0.175	0.175	0.000	0.000	0.000
428	A	565	THR	0	0.019	-0.004	35.812	0.157	0.157	0.000	0.000	0.000
429	A	566	MET	0	-0.076	-0.009	33.417	0.021	0.021	0.000	0.000	0.000
430	A	567	ILE	0	-0.021	0.015	36.384	-0.012	-0.012	0.000	0.000	0.000
431	A	568	PRO	0	0.020	0.009	38.879	0.108	0.108	0.000	0.000	0.000
432	A	569	GLY	0	0.059	0.030	42.396	0.009	0.009	0.000	0.000	0.000
433	A	570	ASN	0	-0.011	-0.006	45.099	-0.147	-0.147	0.000	0.000	0.000
434	A	571	CYS	0	-0.049	-0.007	42.467	0.091	0.091	0.000	0.000	0.000
435	A	572	CYS	0	-0.081	-0.037	40.965	-0.019	-0.019	0.000	0.000	0.000
436	A	573	LEU	0	0.023	0.007	33.135	-0.004	-0.004	0.000	0.000	0.000
437	A	574	VAL	0	0.013	0.013	37.472	-0.018	-0.018	0.000	0.000	0.000
438	A	575	GLU	-1	-0.942	-0.976	29.548	-10.511	-10.511	0.000	0.000	0.000
439	A	576	ASN	0	0.070	0.011	33.122	-0.068	-0.068	0.000	0.000	0.000
440	A	577	PRO	0	-0.040	-0.014	30.122	0.016	0.016	0.000	0.000	0.000
441	A	578	VAL	0	0.034	0.014	32.041	-0.015	-0.015	0.000	0.000	0.000
442	A	579	ALA	0	0.033	0.021	35.581	0.228	0.228	0.000	0.000	0.000
443	A	580	ILE	0	-0.004	0.001	33.198	0.209	0.209	0.000	0.000	0.000
444	A	581	LYS	1	0.939	0.979	37.011	8.501	8.501	0.000	0.000	0.000
445	A	582	ALA	0	0.074	0.034	38.859	0.194	0.194	0.000	0.000	0.000
446	A	583	ALA	0	0.007	0.003	40.504	0.201	0.201	0.000	0.000	0.000
447	A	584	ARG	1	0.909	0.941	37.004	8.183	8.183	0.000	0.000	0.000
448	A	585	PHE	0	-0.001	0.009	42.581	0.117	0.117	0.000	0.000	0.000
449	A	586	LEU	0	-0.025	-0.014	44.749	0.147	0.147	0.000	0.000	0.000
450	A	587	GLY	0	-0.019	0.010	45.964	0.129	0.129	0.000	0.000	0.000
451	A	588	VAL	0	-0.016	0.008	45.344	0.117	0.117	0.000	0.000	0.000
452	A	589	GLU	-1	-0.900	-0.941	45.638	-6.839	-6.839	0.000	0.000	0.000
453	A	590	PHE	0	-0.035	-0.044	38.486	-0.160	-0.160	0.000	0.000	0.000
454	A	591	ALA	0	-0.008	-0.006	38.882	0.027	0.027	0.000	0.000	0.000
455	A	592	PRO	0	-0.008	0.009	34.969	-0.130	-0.130	0.000	0.000	0.000
456	A	593	ALA	0	0.036	0.005	33.694	-0.019	-0.019	0.000	0.000	0.000
457	A	594	VAL	0	-0.045	-0.018	28.352	-0.331	-0.331	0.000	0.000	0.000
458	A	595	THR	0	0.041	0.007	28.356	-0.102	-0.102	0.000	0.000	0.000
459	A	596	SER	0	-0.046	-0.025	23.270	-0.505	-0.505	0.000	0.000	0.000
460	A	597	PHE	0	-0.026	-0.025	22.473	0.240	0.240	0.000	0.000	0.000
461	A	598	LYS	1	0.926	0.987	19.507	14.206	14.206	0.000	0.000	0.000
462	A	599	PHE	0	0.026	-0.006	13.012	0.452	0.452	0.000	0.000	0.000
463	A	600	GLU	-1	-0.872	-0.927	13.201	-18.904	-18.904	0.000	0.000	0.000
464	A	601	ARG	1	0.903	0.935	13.613	19.574	19.574	0.000	0.000	0.000
465	A	602	GLY	0	0.031	0.015	17.530	0.616	0.616	0.000	0.000	0.000
466	A	603	SER	0	0.017	0.013	18.703	0.480	0.480	0.000	0.000	0.000
467	A	604	THR	0	-0.038	-0.019	21.674	0.750	0.750	0.000	0.000	0.000
468	A	605	VAL	0	0.006	0.016	23.203	0.053	0.053	0.000	0.000	0.000
469	A	606	LYS	1	0.934	0.965	21.634	12.624	12.624	0.000	0.000	0.000
470	A	607	PRO	0	0.022	-0.005	23.695	-0.426	-0.426	0.000	0.000	0.000
471	A	608	VAL	0	-0.001	0.002	23.002	-0.056	-0.056	0.000	0.000	0.000
472	A	609	LEU	0	0.010	0.003	26.263	0.106	0.106	0.000	0.000	0.000
473	A	610	SER	0	-0.012	0.012	28.409	-0.084	-0.084	0.000	0.000	0.000
474	A	611	GLY	0	0.062	0.016	30.042	0.094	0.094	0.000	0.000	0.000
475	A	612	ILE	0	-0.028	0.020	33.811	-0.052	-0.052	0.000	0.000	0.000
476	A	613	VAL	0	0.007	0.010	36.805	-0.064	-0.064	0.000	0.000	0.000
477	A	614	VAL	0	0.011	-0.001	39.152	0.083	0.083	0.000	0.000	0.000
478	A	615	ALA	0	0.123	0.046	42.813	-0.046	-0.046	0.000	0.000	0.000
479	A	616	LYS	1	0.891	0.934	44.891	6.937	6.937	0.000	0.000	0.000
480	A	617	TRP	0	0.012	0.009	46.867	-0.049	-0.049	0.000	0.000	0.000
481	A	618	LEU	0	0.014	0.012	46.640	0.086	0.086	0.000	0.000	0.000
482	A	619	ARG	1	0.837	0.912	40.392	7.468	7.468	0.000	0.000	0.000
483	A	620	GLU	-1	-0.847	-0.923	45.059	-6.760	-6.760	0.000	0.000	0.000
484	A	621	ALA	0	0.000	0.008	47.168	-0.039	-0.039	0.000	0.000	0.000
485	A	622	ILE	0	0.018	-0.015	41.451	-0.064	-0.064	0.000	0.000	0.000
486	A	623	GLU	-1	-0.849	-0.915	41.501	-7.836	-7.836	0.000	0.000	0.000
487	A	624	THR	0	-0.024	-0.010	43.730	-0.028	-0.028	0.000	0.000	0.000
488	A	625	ALA	0	-0.008	-0.007	44.082	-0.049	-0.049	0.000	0.000	0.000
489	A	626	ILE	0	-0.075	-0.051	38.393	-0.162	-0.162	0.000	0.000	0.000
490	A	627	ASP	-1	-0.970	-0.978	40.811	-7.304	-7.304	0.000	0.000	0.000
491	A	628	GLY	0	0.058	0.049	42.865	-0.016	-0.016	0.000	0.000	0.000
492	A	629	ILE	0	-0.052	-0.049	38.768	0.024	0.024	0.000	0.000	0.000
493	A	630	GLU	-1	-0.980	-0.992	41.906	-7.275	-7.275	0.000	0.000	0.000
494	A	631	PHE	0	-0.051	-0.020	42.912	0.045	0.045	0.000	0.000	0.000
495	A	632	ILE	0	-0.100	-0.019	42.398	0.093	0.093	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:ARG)