FMO DATABASE

FMODB ID: 17NQZ

Calculation Name: 2Z6G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z6G

Chain ID: A

ChEMBL ID:

UniProt ID: F1QGH7

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	556
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9881388.925881
FMO2-HF: Nuclear repulsion	9665576.257806
FMO2-HF: Total energy	-215812.668075
FMO2-MP2: Total energy	-216433.463929

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:GLU)

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

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.
-184.796	-178.874	20.242	-11.497	-14.668	0.137

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.800 / q_NPA : -0.899

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	128	SER	0	-0.037	-0.008	3.213	-8.454	-5.126	0.015	-1.643	-1.701	0.004
4	A	129	GLN	0	0.084	0.029	4.505	-3.797	-3.600	-0.001	-0.021	-0.175	0.000
5	A	130	MET	0	0.060	0.015	4.046	7.774	7.998	0.000	-0.032	-0.192	0.000
6	A	131	LEU	0	-0.008	-0.002	6.358	0.569	0.569	0.000	0.000	0.000	0.000
7	A	132	LYS	1	0.877	0.933	2.502	-47.661	-45.880	1.412	-1.203	-1.990	0.009
8	A	133	HIS	0	0.050	0.019	1.726	-38.055	-38.817	17.683	-9.169	-7.753	0.098
9	A	134	ALA	0	-0.004	0.018	3.194	-5.175	-6.971	0.108	2.236	-0.548	0.007
10	A	135	VAL	0	0.007	0.002	5.860	-3.215	-3.215	0.000	0.000	0.000	0.000
11	A	136	VAL	0	0.003	0.012	2.671	-10.786	-7.943	1.026	-1.663	-2.206	0.019
12	A	137	ASN	0	-0.028	-0.046	5.209	-3.684	-3.577	-0.001	-0.002	-0.103	0.000
13	A	138	LEU	0	-0.041	-0.012	6.922	-5.213	-5.213	0.000	0.000	0.000	0.000
14	A	139	ILE	0	-0.014	-0.008	7.877	-3.447	-3.447	0.000	0.000	0.000	0.000
15	A	140	ASN	0	0.040	-0.001	6.481	-4.324	-4.324	0.000	0.000	0.000	0.000
16	A	141	TYR	0	0.000	0.012	10.151	-3.344	-3.344	0.000	0.000	0.000	0.000
17	A	142	GLN	0	0.000	-0.019	12.019	-2.171	-2.171	0.000	0.000	0.000	0.000
18	A	143	ASP	-1	-0.918	-0.931	12.766	20.430	20.430	0.000	0.000	0.000	0.000
19	A	144	ASP	-1	-0.743	-0.881	13.101	20.784	20.784	0.000	0.000	0.000	0.000
20	A	145	ALA	0	-0.109	-0.051	15.387	-1.465	-1.465	0.000	0.000	0.000	0.000
21	A	146	GLU	-1	-0.963	-0.992	17.349	14.124	14.124	0.000	0.000	0.000	0.000
22	A	147	LEU	0	-0.005	0.013	17.388	-1.103	-1.103	0.000	0.000	0.000	0.000
23	A	148	ALA	0	0.026	0.009	19.903	-0.924	-0.924	0.000	0.000	0.000	0.000
24	A	149	THR	0	-0.062	-0.010	21.790	-0.918	-0.918	0.000	0.000	0.000	0.000
25	A	150	ARG	1	0.980	0.993	23.078	-13.827	-13.827	0.000	0.000	0.000	0.000
26	A	151	ALA	0	0.016	0.005	23.898	-0.444	-0.444	0.000	0.000	0.000	0.000
27	A	152	ILE	0	-0.056	-0.033	23.668	-0.440	-0.440	0.000	0.000	0.000	0.000
28	A	153	PRO	0	0.037	0.018	26.863	-0.404	-0.404	0.000	0.000	0.000	0.000
29	A	154	GLU	-1	-0.779	-0.868	29.100	9.517	9.517	0.000	0.000	0.000	0.000
30	A	155	LEU	0	0.029	0.008	25.261	-0.316	-0.316	0.000	0.000	0.000	0.000
31	A	156	THR	0	-0.018	-0.036	29.796	-0.244	-0.244	0.000	0.000	0.000	0.000
32	A	157	LYS	1	0.812	0.895	31.979	-9.754	-9.754	0.000	0.000	0.000	0.000
33	A	158	LEU	0	0.010	0.002	30.727	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	159	LEU	0	-0.049	-0.019	30.678	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	160	ASN	0	-0.089	-0.061	34.628	-0.395	-0.395	0.000	0.000	0.000	0.000
36	A	161	ASP	-1	-0.910	-0.947	37.139	8.020	8.020	0.000	0.000	0.000	0.000
37	A	162	GLU	-1	-0.927	-0.949	38.877	7.066	7.066	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.860	-0.931	39.563	7.972	7.972	0.000	0.000	0.000	0.000
39	A	164	GLN	0	0.020	-0.006	37.794	0.074	0.074	0.000	0.000	0.000	0.000
40	A	165	VAL	0	-0.032	-0.028	36.285	0.294	0.294	0.000	0.000	0.000	0.000
41	A	166	VAL	0	-0.044	-0.017	34.810	0.416	0.416	0.000	0.000	0.000	0.000
42	A	167	VAL	0	0.037	0.038	33.681	0.460	0.460	0.000	0.000	0.000	0.000
43	A	168	ASN	0	-0.037	-0.018	32.790	0.322	0.322	0.000	0.000	0.000	0.000
44	A	169	LYS	1	0.963	0.982	30.392	-8.993	-8.993	0.000	0.000	0.000	0.000
45	A	170	ALA	0	0.054	0.030	28.803	0.502	0.502	0.000	0.000	0.000	0.000
46	A	171	ALA	0	0.019	0.013	28.135	0.500	0.500	0.000	0.000	0.000	0.000
47	A	172	VAL	0	-0.023	-0.017	25.920	0.455	0.455	0.000	0.000	0.000	0.000
48	A	173	MET	0	-0.034	-0.011	24.363	0.726	0.726	0.000	0.000	0.000	0.000
49	A	174	VAL	0	0.031	0.000	23.444	0.695	0.695	0.000	0.000	0.000	0.000
50	A	175	HIS	0	-0.007	0.000	23.691	0.835	0.835	0.000	0.000	0.000	0.000
51	A	176	GLN	0	-0.064	-0.033	19.658	0.625	0.625	0.000	0.000	0.000	0.000
52	A	177	LEU	0	0.018	0.009	19.158	1.003	1.003	0.000	0.000	0.000	0.000
53	A	178	SER	0	-0.014	-0.008	19.203	0.639	0.639	0.000	0.000	0.000	0.000
54	A	179	LYS	1	0.926	0.974	17.342	-14.346	-14.346	0.000	0.000	0.000	0.000
55	A	180	LYS	1	0.836	0.916	13.698	-20.406	-20.406	0.000	0.000	0.000	0.000
56	A	181	GLU	-1	-0.822	-0.914	14.180	19.803	19.803	0.000	0.000	0.000	0.000
57	A	182	ALA	0	0.035	0.027	14.240	-1.235	-1.235	0.000	0.000	0.000	0.000
58	A	183	SER	0	0.001	-0.016	16.192	-0.814	-0.814	0.000	0.000	0.000	0.000
59	A	184	ARG	1	0.819	0.906	16.923	-18.071	-18.071	0.000	0.000	0.000	0.000
60	A	185	HIS	0	0.019	0.000	18.051	-1.958	-1.958	0.000	0.000	0.000	0.000
61	A	186	ALA	0	0.019	0.017	21.089	-0.755	-0.755	0.000	0.000	0.000	0.000
62	A	187	ILE	0	-0.007	-0.007	22.568	-0.762	-0.762	0.000	0.000	0.000	0.000
63	A	188	MET	0	-0.113	-0.037	22.069	-0.636	-0.636	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.890	0.945	21.545	-14.496	-14.496	0.000	0.000	0.000	0.000
65	A	190	SER	0	0.028	0.031	27.317	-0.530	-0.530	0.000	0.000	0.000	0.000
66	A	191	PRO	0	0.023	-0.002	29.524	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	192	GLN	0	-0.012	0.007	32.648	-0.472	-0.472	0.000	0.000	0.000	0.000
68	A	193	MET	0	0.029	0.026	27.360	-0.233	-0.233	0.000	0.000	0.000	0.000
69	A	194	VAL	0	0.010	-0.001	29.031	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	195	SER	0	0.022	-0.018	31.434	-0.191	-0.191	0.000	0.000	0.000	0.000
71	A	196	ALA	0	-0.030	0.013	33.119	-0.257	-0.257	0.000	0.000	0.000	0.000
72	A	197	ILE	0	0.011	0.016	28.334	-0.137	-0.137	0.000	0.000	0.000	0.000
73	A	198	VAL	0	-0.031	-0.013	32.671	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	199	ARG	1	0.920	0.959	35.144	-8.375	-8.375	0.000	0.000	0.000	0.000
75	A	200	THR	0	0.025	-0.013	34.512	-0.173	-0.173	0.000	0.000	0.000	0.000
76	A	201	MET	0	-0.048	-0.017	34.246	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	202	GLN	0	-0.061	-0.037	36.052	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	203	ASN	0	-0.057	-0.032	39.395	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	204	THR	0	0.013	0.028	36.064	-0.175	-0.175	0.000	0.000	0.000	0.000
80	A	205	ASN	0	0.014	0.003	39.400	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	206	ASP	-1	-0.822	-0.896	36.266	8.637	8.637	0.000	0.000	0.000	0.000
82	A	207	VAL	0	0.022	-0.014	35.919	0.177	0.177	0.000	0.000	0.000	0.000
83	A	208	GLU	-1	-0.785	-0.871	31.363	10.192	10.192	0.000	0.000	0.000	0.000
84	A	209	THR	0	0.035	0.015	31.796	0.448	0.448	0.000	0.000	0.000	0.000
85	A	210	ALA	0	0.053	0.066	32.577	0.258	0.258	0.000	0.000	0.000	0.000
86	A	211	ARG	1	0.785	0.886	28.786	-10.129	-10.129	0.000	0.000	0.000	0.000
87	A	212	CYS	0	-0.010	0.012	28.254	0.497	0.497	0.000	0.000	0.000	0.000
88	A	213	THR	0	0.005	-0.018	28.374	0.311	0.311	0.000	0.000	0.000	0.000
89	A	214	SER	0	0.016	-0.032	30.129	0.056	0.056	0.000	0.000	0.000	0.000
90	A	215	GLY	0	0.007	0.001	27.398	0.159	0.159	0.000	0.000	0.000	0.000
91	A	216	THR	0	-0.096	-0.064	25.265	0.612	0.612	0.000	0.000	0.000	0.000
92	A	217	LEU	0	0.027	-0.004	25.884	0.359	0.359	0.000	0.000	0.000	0.000
93	A	218	HIS	0	0.029	0.034	25.741	0.053	0.053	0.000	0.000	0.000	0.000
94	A	219	ASN	0	-0.042	-0.022	21.712	0.118	0.118	0.000	0.000	0.000	0.000
95	A	220	LEU	0	0.004	-0.002	22.687	0.520	0.520	0.000	0.000	0.000	0.000
96	A	221	SER	0	-0.037	-0.026	25.114	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	222	HIS	0	-0.067	-0.031	22.695	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	223	HIS	0	0.039	0.034	19.367	0.795	0.795	0.000	0.000	0.000	0.000
99	A	224	ARG	1	0.995	1.001	24.728	-11.778	-11.778	0.000	0.000	0.000	0.000
100	A	225	GLU	-1	-0.863	-0.946	24.879	12.166	12.166	0.000	0.000	0.000	0.000
101	A	226	GLY	0	0.081	0.036	26.454	-0.368	-0.368	0.000	0.000	0.000	0.000
102	A	227	LEU	0	-0.039	-0.007	27.658	-0.485	-0.485	0.000	0.000	0.000	0.000
103	A	228	LEU	0	0.015	0.006	30.535	-0.446	-0.446	0.000	0.000	0.000	0.000
104	A	229	ALA	0	0.002	0.003	29.863	-0.380	-0.380	0.000	0.000	0.000	0.000
105	A	230	ILE	0	0.025	0.017	29.094	-0.382	-0.382	0.000	0.000	0.000	0.000
106	A	231	PHE	0	-0.052	-0.033	32.931	-0.349	-0.349	0.000	0.000	0.000	0.000
107	A	232	LYS	1	0.925	0.961	34.233	-9.515	-9.515	0.000	0.000	0.000	0.000
108	A	233	SER	0	-0.053	-0.027	34.091	-0.163	-0.163	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.013	0.019	36.582	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	235	GLY	0	0.046	0.006	35.501	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	236	ILE	0	-0.024	-0.001	36.564	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	237	PRO	0	0.038	0.011	38.363	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.036	0.028	37.973	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	239	LEU	0	0.017	-0.010	33.441	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	240	VAL	0	-0.013	-0.001	37.674	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	241	ASN	0	-0.064	-0.038	40.953	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	242	MET	0	0.015	0.021	36.109	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	243	LEU	0	-0.046	-0.025	38.081	0.072	0.072	0.000	0.000	0.000	0.000
119	A	244	GLY	0	-0.027	-0.013	40.391	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	245	SER	0	-0.001	0.003	38.322	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	246	PRO	0	0.029	0.010	41.020	0.037	0.037	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.020	-0.004	35.586	0.065	0.065	0.000	0.000	0.000	0.000
123	A	248	ASP	-1	-0.771	-0.878	35.637	8.395	8.395	0.000	0.000	0.000	0.000
124	A	249	SER	0	-0.006	-0.009	31.088	0.134	0.134	0.000	0.000	0.000	0.000
125	A	250	VAL	0	0.030	0.016	32.328	0.217	0.217	0.000	0.000	0.000	0.000
126	A	251	LEU	0	0.028	0.035	34.088	0.144	0.144	0.000	0.000	0.000	0.000
127	A	252	PHE	0	-0.050	-0.021	29.527	0.036	0.036	0.000	0.000	0.000	0.000
128	A	253	HIS	0	0.034	0.018	27.066	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	254	ALA	0	0.022	0.036	30.978	0.117	0.117	0.000	0.000	0.000	0.000
130	A	255	ILE	0	0.017	-0.011	34.227	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	256	THR	0	-0.053	-0.036	28.820	0.013	0.013	0.000	0.000	0.000	0.000
132	A	257	THR	0	0.016	-0.003	30.553	0.152	0.152	0.000	0.000	0.000	0.000
133	A	258	LEU	0	-0.033	-0.018	31.534	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	259	HIS	0	-0.023	-0.025	32.913	0.082	0.082	0.000	0.000	0.000	0.000
135	A	260	ASN	0	-0.005	-0.003	28.013	-0.137	-0.137	0.000	0.000	0.000	0.000
136	A	261	LEU	0	0.001	-0.005	31.708	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	262	LEU	0	-0.035	-0.024	34.061	-0.214	-0.214	0.000	0.000	0.000	0.000
138	A	263	LEU	0	-0.059	-0.018	32.578	-0.184	-0.184	0.000	0.000	0.000	0.000
139	A	264	HIS	0	-0.033	-0.023	30.029	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	265	GLN	0	-0.053	-0.008	33.187	0.274	0.274	0.000	0.000	0.000	0.000
141	A	266	GLU	-1	-0.728	-0.846	34.854	7.810	7.810	0.000	0.000	0.000	0.000
142	A	267	GLY	0	-0.053	-0.031	38.084	0.017	0.017	0.000	0.000	0.000	0.000
143	A	268	ALA	0	0.020	-0.001	37.158	-0.166	-0.166	0.000	0.000	0.000	0.000
144	A	269	LYS	1	0.868	0.918	39.285	-8.121	-8.121	0.000	0.000	0.000	0.000
145	A	270	MET	0	0.001	-0.005	41.842	-0.121	-0.121	0.000	0.000	0.000	0.000
146	A	271	ALA	0	0.018	0.022	41.174	-0.145	-0.145	0.000	0.000	0.000	0.000
147	A	272	VAL	0	0.035	-0.004	39.635	-0.121	-0.121	0.000	0.000	0.000	0.000
148	A	273	ARG	1	0.832	0.903	42.613	-7.063	-7.063	0.000	0.000	0.000	0.000
149	A	274	LEU	0	0.015	0.016	46.224	-0.127	-0.127	0.000	0.000	0.000	0.000
150	A	275	ALA	0	-0.037	-0.002	43.726	-0.083	-0.083	0.000	0.000	0.000	0.000
151	A	276	GLY	0	0.004	0.008	45.740	0.004	0.004	0.000	0.000	0.000	0.000
152	A	277	GLY	0	0.006	-0.008	43.544	0.033	0.033	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.004	0.000	44.396	0.019	0.019	0.000	0.000	0.000	0.000
154	A	279	GLN	0	0.106	0.051	46.256	0.178	0.178	0.000	0.000	0.000	0.000
155	A	280	LYS	1	0.984	0.990	44.198	-7.028	-7.028	0.000	0.000	0.000	0.000
156	A	281	MET	0	-0.044	-0.017	39.368	0.077	0.077	0.000	0.000	0.000	0.000
157	A	282	VAL	0	-0.008	-0.016	43.549	0.063	0.063	0.000	0.000	0.000	0.000
158	A	283	ALA	0	-0.004	0.004	46.444	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	284	LEU	0	0.013	0.011	40.004	0.006	0.006	0.000	0.000	0.000	0.000
160	A	285	LEU	0	-0.083	-0.040	43.098	0.135	0.135	0.000	0.000	0.000	0.000
161	A	286	ASN	0	-0.005	-0.002	44.850	-0.131	-0.131	0.000	0.000	0.000	0.000
162	A	287	LYS	1	0.800	0.900	39.121	-7.930	-7.930	0.000	0.000	0.000	0.000
163	A	288	THR	0	0.078	0.023	41.286	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	289	ASN	0	-0.013	-0.001	33.806	0.088	0.088	0.000	0.000	0.000	0.000
165	A	290	VAL	0	0.101	0.044	36.463	0.050	0.050	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.953	0.965	28.819	-10.608	-10.608	0.000	0.000	0.000	0.000
167	A	292	PHE	0	0.014	0.020	34.708	0.163	0.163	0.000	0.000	0.000	0.000
168	A	293	LEU	0	0.049	0.025	36.125	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	294	ALA	0	-0.031	-0.003	36.155	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	295	ILE	0	0.014	0.021	32.152	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	296	THR	0	0.059	0.030	36.088	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	297	THR	0	-0.027	-0.041	39.233	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	298	ASP	-1	-0.767	-0.881	36.959	8.383	8.383	0.000	0.000	0.000	0.000
174	A	299	CYS	0	-0.025	-0.001	37.570	0.010	0.010	0.000	0.000	0.000	0.000
175	A	300	LEU	0	-0.018	-0.011	39.963	-0.149	-0.149	0.000	0.000	0.000	0.000
176	A	301	GLN	0	-0.015	0.004	41.808	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	302	ILE	0	-0.024	-0.016	37.326	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	303	LEU	0	-0.017	-0.002	41.737	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	304	ALA	0	0.025	0.026	44.187	-0.174	-0.174	0.000	0.000	0.000	0.000
180	A	305	TYR	0	-0.023	-0.030	44.997	-0.208	-0.208	0.000	0.000	0.000	0.000
181	A	306	GLY	0	-0.005	0.003	47.029	0.042	0.042	0.000	0.000	0.000	0.000
182	A	307	ASN	0	-0.007	-0.004	48.766	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	308	GLN	0	0.034	0.016	50.661	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	309	GLU	-1	-0.789	-0.884	52.061	6.124	6.124	0.000	0.000	0.000	0.000
185	A	310	SER	0	0.038	-0.012	48.213	0.037	0.037	0.000	0.000	0.000	0.000
186	A	311	LYS	1	0.833	0.931	50.261	-6.240	-6.240	0.000	0.000	0.000	0.000
187	A	312	LEU	0	0.028	0.018	51.913	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	313	ILE	0	0.028	0.024	50.454	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	314	ILE	0	-0.014	0.003	47.291	0.000	0.000	0.000	0.000	0.000	0.000
190	A	315	LEU	0	-0.035	-0.021	51.117	0.006	0.006	0.000	0.000	0.000	0.000
191	A	316	ALA	0	-0.036	-0.017	54.704	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	317	SER	0	-0.026	-0.031	51.037	0.015	0.015	0.000	0.000	0.000	0.000
193	A	318	GLY	0	-0.003	0.008	52.533	0.046	0.046	0.000	0.000	0.000	0.000
194	A	319	GLY	0	0.027	0.007	50.256	0.055	0.055	0.000	0.000	0.000	0.000
195	A	320	PRO	0	-0.012	-0.008	50.814	0.070	0.070	0.000	0.000	0.000	0.000
196	A	321	GLN	0	0.094	0.037	52.345	0.119	0.119	0.000	0.000	0.000	0.000
197	A	322	ALA	0	0.005	0.019	49.041	0.036	0.036	0.000	0.000	0.000	0.000
198	A	323	LEU	0	-0.018	-0.029	46.385	0.110	0.110	0.000	0.000	0.000	0.000
199	A	324	VAL	0	0.008	-0.005	48.802	0.103	0.103	0.000	0.000	0.000	0.000
200	A	325	ASN	0	0.050	0.013	50.542	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	326	ILE	0	-0.003	0.025	44.175	0.064	0.064	0.000	0.000	0.000	0.000
202	A	327	MET	0	-0.053	-0.020	47.163	0.135	0.135	0.000	0.000	0.000	0.000
203	A	328	ARG	1	0.821	0.938	48.520	-5.848	-5.848	0.000	0.000	0.000	0.000
204	A	329	THR	0	-0.008	-0.004	46.783	-0.108	-0.108	0.000	0.000	0.000	0.000
205	A	330	TYR	0	-0.003	-0.001	42.618	0.143	0.143	0.000	0.000	0.000	0.000
206	A	331	THR	0	0.069	0.016	43.021	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	332	TYR	0	-0.017	-0.013	33.529	0.163	0.163	0.000	0.000	0.000	0.000
208	A	333	GLU	-1	-0.653	-0.765	38.488	8.205	8.205	0.000	0.000	0.000	0.000
209	A	334	LYS	1	0.980	0.988	33.051	-9.289	-9.289	0.000	0.000	0.000	0.000
210	A	335	LEU	0	-0.035	0.000	38.094	0.024	0.024	0.000	0.000	0.000	0.000
211	A	336	LEU	0	0.064	0.051	40.213	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	337	TRP	0	0.049	0.029	37.608	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	338	THR	0	-0.037	-0.036	39.012	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	339	THR	0	0.000	-0.008	41.398	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	340	SER	0	-0.016	-0.030	44.511	-0.145	-0.145	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.765	0.870	38.953	-8.132	-8.132	0.000	0.000	0.000	0.000
217	A	342	VAL	0	0.004	0.004	44.244	-0.114	-0.114	0.000	0.000	0.000	0.000
218	A	343	LEU	0	0.051	0.021	46.703	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	344	LYS	1	0.894	0.964	46.762	-6.960	-6.960	0.000	0.000	0.000	0.000
220	A	345	VAL	0	-0.036	-0.004	46.725	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	346	LEU	0	-0.007	-0.003	49.963	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	347	SER	0	-0.029	-0.022	52.583	-0.145	-0.145	0.000	0.000	0.000	0.000
223	A	348	VAL	0	-0.022	-0.019	52.932	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	349	CYS	0	-0.075	-0.001	55.147	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	350	SER	0	0.057	0.017	56.980	0.011	0.011	0.000	0.000	0.000	0.000
226	A	351	SER	0	0.021	0.000	58.588	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	352	ASN	0	0.021	-0.022	53.686	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	353	LYS	1	0.833	0.936	57.263	-5.320	-5.320	0.000	0.000	0.000	0.000
229	A	354	PRO	0	0.046	0.010	58.711	0.017	0.017	0.000	0.000	0.000	0.000
230	A	355	ALA	0	0.017	0.014	57.651	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	356	ILE	0	-0.044	-0.039	54.059	0.049	0.049	0.000	0.000	0.000	0.000
232	A	357	VAL	0	-0.026	-0.010	56.797	0.042	0.042	0.000	0.000	0.000	0.000
233	A	358	GLU	-1	-0.869	-0.914	59.875	5.032	5.032	0.000	0.000	0.000	0.000
234	A	359	ALA	0	-0.067	-0.025	56.098	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	360	GLY	0	0.037	0.012	57.437	0.060	0.060	0.000	0.000	0.000	0.000
236	A	361	GLY	0	-0.009	-0.021	54.892	0.092	0.092	0.000	0.000	0.000	0.000
237	A	362	MET	0	-0.055	-0.004	55.128	0.114	0.114	0.000	0.000	0.000	0.000
238	A	363	GLN	0	0.078	0.017	56.520	0.169	0.169	0.000	0.000	0.000	0.000
239	A	364	ALA	0	-0.006	0.007	52.565	0.077	0.077	0.000	0.000	0.000	0.000
240	A	365	LEU	0	-0.031	-0.030	50.687	0.125	0.125	0.000	0.000	0.000	0.000
241	A	366	GLY	0	0.017	-0.007	52.476	0.079	0.079	0.000	0.000	0.000	0.000
242	A	367	LEU	0	-0.053	-0.005	52.315	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	368	HIS	1	0.838	0.888	47.393	-6.511	-6.511	0.000	0.000	0.000	0.000
244	A	369	LEU	0	-0.012	0.008	49.563	0.114	0.114	0.000	0.000	0.000	0.000
245	A	370	THR	0	0.053	0.017	51.218	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	371	ASP	-1	-0.923	-0.951	44.572	7.296	7.296	0.000	0.000	0.000	0.000
247	A	372	PRO	0	0.056	0.016	43.215	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	373	SER	0	-0.071	-0.052	41.288	0.087	0.087	0.000	0.000	0.000	0.000
249	A	374	GLN	0	0.075	0.020	43.216	-0.201	-0.201	0.000	0.000	0.000	0.000
250	A	375	ARG	1	0.818	0.889	36.867	-8.477	-8.477	0.000	0.000	0.000	0.000
251	A	376	LEU	0	-0.047	-0.021	43.674	-0.073	-0.073	0.000	0.000	0.000	0.000
252	A	377	VAL	0	0.073	0.056	45.233	-0.130	-0.130	0.000	0.000	0.000	0.000
253	A	378	GLN	0	0.042	0.006	47.347	-0.156	-0.156	0.000	0.000	0.000	0.000
254	A	379	ASN	0	-0.010	-0.006	44.112	-0.157	-0.157	0.000	0.000	0.000	0.000
255	A	380	CYS	0	-0.050	-0.015	48.355	-0.097	-0.097	0.000	0.000	0.000	0.000
256	A	381	LEU	0	0.048	0.029	50.825	-0.139	-0.139	0.000	0.000	0.000	0.000
257	A	382	TRP	0	-0.009	-0.013	47.199	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	383	THR	0	-0.006	-0.028	50.813	-0.071	-0.071	0.000	0.000	0.000	0.000
259	A	384	LEU	0	0.018	0.018	53.448	-0.102	-0.102	0.000	0.000	0.000	0.000
260	A	385	ARG	1	1.006	1.017	55.679	-5.800	-5.800	0.000	0.000	0.000	0.000
261	A	386	ASN	0	-0.080	-0.033	55.728	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	387	LEU	0	-0.013	-0.014	55.433	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	388	SER	0	0.067	0.021	59.537	-0.060	-0.060	0.000	0.000	0.000	0.000
264	A	389	ASP	-1	-0.909	-0.930	62.014	5.121	5.121	0.000	0.000	0.000	0.000
265	A	390	ALA	0	-0.006	-0.011	62.779	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	391	ALA	0	-0.013	0.004	62.063	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	392	THR	0	-0.002	-0.004	64.216	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	393	LYS	1	0.936	0.961	67.085	-4.642	-4.642	0.000	0.000	0.000	0.000
269	A	394	GLN	0	0.042	0.043	62.901	0.028	0.028	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.797	-0.882	65.586	4.549	4.549	0.000	0.000	0.000	0.000
271	A	396	GLY	0	0.027	0.021	64.170	0.086	0.086	0.000	0.000	0.000	0.000
272	A	397	MET	0	-0.040	-0.022	62.094	0.144	0.144	0.000	0.000	0.000	0.000
273	A	398	GLU	-1	-0.836	-0.920	63.123	4.989	4.989	0.000	0.000	0.000	0.000
274	A	399	GLY	0	0.053	0.035	60.104	0.024	0.024	0.000	0.000	0.000	0.000
275	A	400	LEU	0	0.013	0.022	57.520	0.058	0.058	0.000	0.000	0.000	0.000
276	A	401	LEU	0	-0.017	-0.011	59.948	0.029	0.029	0.000	0.000	0.000	0.000
277	A	402	GLY	0	0.027	0.003	62.922	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	403	THR	0	-0.005	-0.029	55.921	0.035	0.035	0.000	0.000	0.000	0.000
279	A	404	LEU	0	-0.070	-0.045	58.026	0.057	0.057	0.000	0.000	0.000	0.000
280	A	405	VAL	0	0.024	0.003	59.938	0.015	0.015	0.000	0.000	0.000	0.000
281	A	406	GLN	0	-0.006	0.011	57.979	0.015	0.015	0.000	0.000	0.000	0.000
282	A	407	LEU	0	-0.003	0.007	54.580	0.024	0.024	0.000	0.000	0.000	0.000
283	A	408	LEU	0	-0.040	-0.011	57.825	0.043	0.043	0.000	0.000	0.000	0.000
284	A	409	GLY	0	-0.036	-0.022	59.862	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	410	SER	0	-0.065	-0.029	53.690	0.075	0.075	0.000	0.000	0.000	0.000
286	A	411	ASP	-1	-0.877	-0.945	53.175	5.857	5.857	0.000	0.000	0.000	0.000
287	A	412	ASP	-1	-0.875	-0.928	50.834	6.307	6.307	0.000	0.000	0.000	0.000
288	A	413	ILE	0	0.061	0.015	53.416	-0.094	-0.094	0.000	0.000	0.000	0.000
289	A	414	ASN	0	-0.029	-0.005	51.476	-0.170	-0.170	0.000	0.000	0.000	0.000
290	A	415	VAL	0	0.002	0.000	52.003	-0.084	-0.084	0.000	0.000	0.000	0.000
291	A	416	VAL	0	0.015	0.023	54.704	-0.088	-0.088	0.000	0.000	0.000	0.000
292	A	417	THR	0	0.003	-0.014	57.536	-0.115	-0.115	0.000	0.000	0.000	0.000
293	A	418	CYS	0	-0.112	-0.060	55.243	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	419	ALA	0	0.017	0.027	57.722	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	420	ALA	0	0.030	0.009	59.256	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	421	GLY	0	-0.042	-0.027	61.358	-0.085	-0.085	0.000	0.000	0.000	0.000
297	A	422	ILE	0	-0.018	-0.015	56.854	-0.069	-0.069	0.000	0.000	0.000	0.000
298	A	423	LEU	0	0.050	0.032	61.520	-0.085	-0.085	0.000	0.000	0.000	0.000
299	A	424	SER	0	-0.006	0.016	64.415	-0.119	-0.119	0.000	0.000	0.000	0.000
300	A	425	ASN	0	-0.045	-0.034	63.544	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	426	LEU	0	0.020	0.005	61.801	-0.060	-0.060	0.000	0.000	0.000	0.000
302	A	427	THR	0	-0.046	-0.037	66.118	-0.082	-0.082	0.000	0.000	0.000	0.000
303	A	428	CYS	0	-0.078	-0.037	69.121	-0.126	-0.126	0.000	0.000	0.000	0.000
304	A	429	ASN	0	-0.068	-0.035	71.067	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	430	ASN	0	0.087	0.013	70.200	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	431	TYR	0	0.050	0.022	72.431	0.051	0.051	0.000	0.000	0.000	0.000
307	A	432	LYS	1	0.871	0.929	71.517	-4.491	-4.491	0.000	0.000	0.000	0.000
308	A	433	ASN	0	-0.003	-0.009	67.026	0.104	0.104	0.000	0.000	0.000	0.000
309	A	434	LYS	1	0.831	0.923	69.893	-4.301	-4.301	0.000	0.000	0.000	0.000
310	A	435	MET	0	0.035	0.018	72.245	0.012	0.012	0.000	0.000	0.000	0.000
311	A	436	MET	0	0.042	0.027	66.592	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	437	VAL	0	0.018	0.008	66.693	0.032	0.032	0.000	0.000	0.000	0.000
313	A	438	CYS	0	-0.081	-0.039	68.984	0.010	0.010	0.000	0.000	0.000	0.000
314	A	439	GLN	0	-0.016	0.003	71.218	-0.033	-0.033	0.000	0.000	0.000	0.000
315	A	440	VAL	0	-0.020	-0.008	65.850	0.039	0.039	0.000	0.000	0.000	0.000
316	A	441	GLY	0	0.031	0.029	67.141	0.060	0.060	0.000	0.000	0.000	0.000
317	A	442	GLY	0	0.020	0.001	67.528	0.033	0.033	0.000	0.000	0.000	0.000
318	A	443	ILE	0	-0.021	-0.012	68.606	0.023	0.023	0.000	0.000	0.000	0.000
319	A	444	GLU	-1	-0.808	-0.881	69.371	4.669	4.669	0.000	0.000	0.000	0.000
320	A	445	ALA	0	0.006	0.003	65.054	0.029	0.029	0.000	0.000	0.000	0.000
321	A	446	LEU	0	0.020	0.002	65.902	0.049	0.049	0.000	0.000	0.000	0.000
322	A	447	VAL	0	-0.011	-0.013	67.732	0.013	0.013	0.000	0.000	0.000	0.000
323	A	448	ARG	1	0.862	0.918	66.089	-4.820	-4.820	0.000	0.000	0.000	0.000
324	A	449	THR	0	0.004	-0.007	63.188	0.077	0.077	0.000	0.000	0.000	0.000
325	A	450	VAL	0	-0.033	-0.017	65.442	0.044	0.044	0.000	0.000	0.000	0.000
326	A	451	LEU	0	-0.060	-0.027	68.149	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	452	ARG	1	0.930	0.991	57.549	-5.478	-5.478	0.000	0.000	0.000	0.000
328	A	453	ALA	0	-0.029	-0.017	63.382	0.058	0.058	0.000	0.000	0.000	0.000
329	A	454	GLY	0	-0.013	0.004	64.294	0.059	0.059	0.000	0.000	0.000	0.000
330	A	455	ASP	-1	-0.893	-0.953	65.070	4.985	4.985	0.000	0.000	0.000	0.000
331	A	456	ARG	1	0.931	0.957	59.374	-5.337	-5.337	0.000	0.000	0.000	0.000
332	A	457	GLU	-1	-0.749	-0.870	64.125	4.710	4.710	0.000	0.000	0.000	0.000
333	A	458	ASP	-1	-0.929	-0.956	60.869	5.281	5.281	0.000	0.000	0.000	0.000
334	A	459	ILE	0	-0.093	-0.063	60.349	0.048	0.048	0.000	0.000	0.000	0.000
335	A	460	THR	0	0.032	0.007	63.465	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	461	GLU	-1	-0.881	-0.918	66.738	4.746	4.746	0.000	0.000	0.000	0.000
337	A	462	PRO	0	-0.012	-0.003	63.326	-0.065	-0.065	0.000	0.000	0.000	0.000
338	A	463	ALA	0	0.041	0.016	65.912	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	464	ILE	0	-0.001	-0.009	67.384	-0.065	-0.065	0.000	0.000	0.000	0.000
340	A	465	CYS	0	-0.070	-0.035	69.190	-0.090	-0.090	0.000	0.000	0.000	0.000
341	A	466	ALA	0	0.044	0.029	67.821	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	467	LEU	0	0.050	0.029	69.978	-0.066	-0.066	0.000	0.000	0.000	0.000
343	A	468	ARG	1	0.899	0.971	72.567	-4.493	-4.493	0.000	0.000	0.000	0.000
344	A	469	HIS	0	-0.043	-0.014	70.191	-0.130	-0.130	0.000	0.000	0.000	0.000
345	A	470	LEU	0	-0.020	-0.002	69.773	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	471	THR	0	0.016	-0.005	74.301	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	472	SER	0	-0.012	-0.017	77.738	-0.069	-0.069	0.000	0.000	0.000	0.000
348	A	473	ARG	1	0.903	0.942	78.095	-4.017	-4.017	0.000	0.000	0.000	0.000
349	A	474	HIS	0	0.055	0.007	76.109	0.039	0.039	0.000	0.000	0.000	0.000
350	A	475	GLN	0	0.088	0.048	79.359	0.024	0.024	0.000	0.000	0.000	0.000
351	A	476	ASP	-1	-0.847	-0.909	77.088	4.151	4.151	0.000	0.000	0.000	0.000
352	A	477	ALA	0	-0.098	-0.049	78.576	0.031	0.031	0.000	0.000	0.000	0.000
353	A	478	GLU	-1	-0.900	-0.964	79.738	3.810	3.810	0.000	0.000	0.000	0.000
354	A	479	MET	0	0.021	0.024	75.452	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	480	ALA	0	0.056	0.019	75.971	0.005	0.005	0.000	0.000	0.000	0.000
356	A	481	GLN	0	-0.030	-0.022	77.500	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	482	ASN	0	0.017	0.009	80.238	-0.038	-0.038	0.000	0.000	0.000	0.000
358	A	483	ALA	0	0.038	0.028	75.757	0.006	0.006	0.000	0.000	0.000	0.000
359	A	484	VAL	0	-0.024	-0.028	75.012	0.034	0.034	0.000	0.000	0.000	0.000
360	A	485	ARG	1	0.880	0.943	76.778	-3.894	-3.894	0.000	0.000	0.000	0.000
361	A	486	LEU	0	-0.031	-0.016	78.221	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	487	HIS	0	-0.023	-0.001	73.264	0.007	0.007	0.000	0.000	0.000	0.000
363	A	488	TYR	0	-0.022	-0.009	74.303	0.035	0.035	0.000	0.000	0.000	0.000
364	A	489	GLY	0	0.061	0.028	74.876	0.050	0.050	0.000	0.000	0.000	0.000
365	A	490	LEU	0	-0.021	-0.017	75.806	0.011	0.011	0.000	0.000	0.000	0.000
366	A	491	PRO	0	0.040	0.022	77.460	0.002	0.002	0.000	0.000	0.000	0.000
367	A	492	VAL	0	-0.010	-0.009	71.787	0.001	0.001	0.000	0.000	0.000	0.000
368	A	493	VAL	0	0.000	-0.005	74.840	0.030	0.030	0.000	0.000	0.000	0.000
369	A	494	VAL	0	0.009	-0.003	76.320	0.003	0.003	0.000	0.000	0.000	0.000
370	A	495	LYS	1	0.964	0.995	72.004	-4.518	-4.518	0.000	0.000	0.000	0.000
371	A	496	LEU	0	-0.005	-0.003	71.244	0.005	0.005	0.000	0.000	0.000	0.000
372	A	497	LEU	0	0.006	0.017	75.056	0.004	0.004	0.000	0.000	0.000	0.000
373	A	498	HIS	0	-0.033	-0.002	77.609	-0.043	-0.043	0.000	0.000	0.000	0.000
374	A	499	PRO	0	0.016	0.017	75.301	0.056	0.056	0.000	0.000	0.000	0.000
375	A	500	PRO	0	-0.022	-0.022	70.519	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	501	SER	0	-0.001	-0.003	71.785	0.054	0.054	0.000	0.000	0.000	0.000
377	A	502	HIS	1	0.861	0.922	68.882	-4.759	-4.759	0.000	0.000	0.000	0.000
378	A	503	TRP	0	0.053	0.015	72.542	-0.041	-0.041	0.000	0.000	0.000	0.000
379	A	504	PRO	0	0.009	0.010	69.924	-0.049	-0.049	0.000	0.000	0.000	0.000
380	A	505	LEU	0	0.052	0.042	69.938	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	506	ILE	0	0.024	0.019	72.066	-0.052	-0.052	0.000	0.000	0.000	0.000
382	A	507	LYS	1	0.840	0.922	74.939	-4.361	-4.361	0.000	0.000	0.000	0.000
383	A	508	ALA	0	-0.035	-0.029	72.545	-0.049	-0.049	0.000	0.000	0.000	0.000
384	A	509	THR	0	-0.001	-0.024	74.185	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	510	VAL	0	-0.015	-0.018	76.009	-0.044	-0.044	0.000	0.000	0.000	0.000
386	A	511	GLY	0	-0.029	-0.012	78.196	-0.049	-0.049	0.000	0.000	0.000	0.000
387	A	512	LEU	0	-0.038	-0.016	74.327	-0.038	-0.038	0.000	0.000	0.000	0.000
388	A	513	ILE	0	0.054	0.011	77.816	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	514	ARG	1	0.982	0.996	80.858	-3.932	-3.932	0.000	0.000	0.000	0.000
390	A	515	ASN	0	-0.061	-0.021	78.315	-0.094	-0.094	0.000	0.000	0.000	0.000
391	A	516	LEU	0	-0.003	0.006	77.885	-0.026	-0.026	0.000	0.000	0.000	0.000
392	A	517	ALA	0	0.024	0.012	81.933	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	518	LEU	0	-0.117	-0.051	83.177	-0.058	-0.058	0.000	0.000	0.000	0.000
394	A	519	CYS	0	0.008	0.032	84.515	-0.054	-0.054	0.000	0.000	0.000	0.000
395	A	520	PRO	0	0.075	0.026	86.458	0.015	0.015	0.000	0.000	0.000	0.000
396	A	521	ALA	0	-0.007	-0.004	86.179	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	522	ASN	0	-0.061	-0.063	82.228	0.017	0.017	0.000	0.000	0.000	0.000
398	A	523	HIS	0	-0.018	0.004	85.921	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	524	ALA	0	0.059	0.028	88.925	0.002	0.002	0.000	0.000	0.000	0.000
400	A	525	PRO	0	0.055	0.027	84.716	0.016	0.016	0.000	0.000	0.000	0.000
401	A	526	LEU	0	-0.019	-0.017	82.474	0.044	0.044	0.000	0.000	0.000	0.000
402	A	527	ARG	1	0.841	0.907	85.275	-3.529	-3.529	0.000	0.000	0.000	0.000
403	A	528	GLU	-1	-0.944	-0.983	87.065	3.682	3.682	0.000	0.000	0.000	0.000
404	A	529	GLN	0	-0.086	-0.032	81.761	0.053	0.053	0.000	0.000	0.000	0.000
405	A	530	GLY	0	0.016	0.013	83.885	0.028	0.028	0.000	0.000	0.000	0.000
406	A	531	ALA	0	-0.006	-0.011	84.070	0.026	0.026	0.000	0.000	0.000	0.000
407	A	532	ILE	0	0.018	0.012	85.122	0.012	0.012	0.000	0.000	0.000	0.000
408	A	533	PRO	0	0.047	0.020	87.774	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	534	ARG	1	0.862	0.926	79.298	-4.059	-4.059	0.000	0.000	0.000	0.000
410	A	535	LEU	0	0.010	0.004	82.849	0.015	0.015	0.000	0.000	0.000	0.000
411	A	536	VAL	0	0.056	0.030	85.530	0.004	0.004	0.000	0.000	0.000	0.000
412	A	537	GLN	0	-0.005	0.010	84.750	0.039	0.039	0.000	0.000	0.000	0.000
413	A	538	LEU	0	-0.033	-0.029	80.627	0.000	0.000	0.000	0.000	0.000	0.000
414	A	539	LEU	0	0.013	0.015	84.478	0.015	0.015	0.000	0.000	0.000	0.000
415	A	540	VAL	0	0.048	0.026	86.958	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	541	ARG	1	0.875	0.942	84.855	-3.713	-3.713	0.000	0.000	0.000	0.000
417	A	542	ALA	0	0.063	0.022	83.268	0.003	0.003	0.000	0.000	0.000	0.000
418	A	543	HIS	0	0.027	0.013	84.698	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	544	GLN	0	0.020	0.006	88.065	0.019	0.019	0.000	0.000	0.000	0.000
420	A	545	ASP	-1	-0.836	-0.905	82.957	3.946	3.946	0.000	0.000	0.000	0.000
421	A	546	THR	0	-0.059	-0.051	84.838	0.007	0.007	0.000	0.000	0.000	0.000
422	A	547	GLN	0	0.022	0.011	86.844	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	548	ARG	1	0.860	0.924	85.082	-3.828	-3.828	0.000	0.000	0.000	0.000
424	A	549	ARG	1	0.805	0.899	79.447	-4.027	-4.027	0.000	0.000	0.000	0.000
425	A	550	THR	0	-0.011	0.022	86.633	0.004	0.004	0.000	0.000	0.000	0.000
426	A	551	SER	0	0.003	0.009	89.819	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	552	MET	0	0.009	-0.011	88.287	0.036	0.036	0.000	0.000	0.000	0.000
428	A	553	GLY	0	-0.017	-0.005	85.714	0.012	0.012	0.000	0.000	0.000	0.000
429	A	554	GLY	0	-0.014	-0.006	84.282	0.047	0.047	0.000	0.000	0.000	0.000
430	A	555	THR	0	-0.008	-0.009	81.764	0.065	0.065	0.000	0.000	0.000	0.000
431	A	556	GLN	0	0.028	0.008	80.189	-0.020	-0.020	0.000	0.000	0.000	0.000
432	A	557	GLN	0	-0.039	-0.011	77.885	0.036	0.036	0.000	0.000	0.000	0.000
433	A	558	GLN	0	0.017	-0.004	80.513	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	559	PHE	0	-0.024	-0.013	75.125	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	560	VAL	0	0.007	-0.010	75.518	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	561	GLU	-1	-0.858	-0.941	71.245	4.560	4.560	0.000	0.000	0.000	0.000
437	A	562	GLY	0	0.006	0.012	71.154	0.058	0.058	0.000	0.000	0.000	0.000
438	A	563	VAL	0	-0.014	-0.003	72.442	-0.035	-0.035	0.000	0.000	0.000	0.000
439	A	564	ARG	1	0.884	0.953	75.309	-4.126	-4.126	0.000	0.000	0.000	0.000
440	A	565	MET	0	0.055	0.021	78.678	-0.031	-0.031	0.000	0.000	0.000	0.000
441	A	566	GLU	-1	-0.821	-0.892	81.576	3.914	3.914	0.000	0.000	0.000	0.000
442	A	567	GLU	-1	-0.812	-0.911	77.217	4.234	4.234	0.000	0.000	0.000	0.000
443	A	568	ILE	0	-0.024	-0.014	78.058	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	569	VAL	0	0.038	0.022	81.853	-0.026	-0.026	0.000	0.000	0.000	0.000
445	A	570	GLU	-1	-0.883	-0.919	83.241	3.893	3.893	0.000	0.000	0.000	0.000
446	A	571	ALA	0	0.019	0.013	81.254	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	572	CYS	0	-0.006	-0.007	83.248	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	573	THR	0	0.035	0.012	85.148	-0.036	-0.036	0.000	0.000	0.000	0.000
449	A	574	GLY	0	0.012	-0.002	86.593	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	575	ALA	0	-0.080	-0.052	83.955	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	576	LEU	0	-0.030	-0.025	85.970	-0.013	-0.013	0.000	0.000	0.000	0.000
452	A	577	HIS	0	-0.005	-0.001	89.376	-0.033	-0.033	0.000	0.000	0.000	0.000
453	A	578	ILE	0	-0.058	-0.026	86.763	-0.024	-0.024	0.000	0.000	0.000	0.000
454	A	579	LEU	0	-0.022	-0.006	86.486	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	580	ALA	0	0.012	0.010	89.594	-0.018	-0.018	0.000	0.000	0.000	0.000
456	A	581	ARG	1	0.959	0.973	89.318	-3.651	-3.651	0.000	0.000	0.000	0.000
457	A	582	ASP	-1	-0.829	-0.907	93.208	3.446	3.446	0.000	0.000	0.000	0.000
458	A	583	ILE	0	0.068	0.035	94.939	0.004	0.004	0.000	0.000	0.000	0.000
459	A	584	HIS	0	0.023	0.001	95.405	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	585	ASN	0	0.001	0.006	90.443	0.005	0.005	0.000	0.000	0.000	0.000
461	A	586	ARG	1	0.803	0.896	94.200	-3.280	-3.280	0.000	0.000	0.000	0.000
462	A	587	ILE	0	-0.005	0.003	96.865	-0.015	-0.015	0.000	0.000	0.000	0.000
463	A	588	VAL	0	-0.037	-0.014	92.518	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	589	ILE	0	-0.014	-0.024	91.918	0.007	0.007	0.000	0.000	0.000	0.000
465	A	590	ARG	1	0.945	0.999	94.619	-3.164	-3.164	0.000	0.000	0.000	0.000
466	A	591	GLY	0	0.039	0.027	98.005	-0.017	-0.017	0.000	0.000	0.000	0.000
467	A	592	LEU	0	-0.110	-0.053	91.721	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	593	ASN	0	-0.026	-0.012	95.881	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	594	THR	0	-0.005	-0.023	93.449	0.010	0.010	0.000	0.000	0.000	0.000
470	A	595	ILE	0	0.011	0.009	96.317	0.018	0.018	0.000	0.000	0.000	0.000
471	A	596	PRO	0	0.087	0.042	98.861	0.011	0.011	0.000	0.000	0.000	0.000
472	A	597	LEU	0	-0.069	-0.021	91.628	0.012	0.012	0.000	0.000	0.000	0.000
473	A	598	PHE	0	0.008	-0.030	91.741	0.029	0.029	0.000	0.000	0.000	0.000
474	A	599	VAL	0	0.063	0.036	95.785	0.013	0.013	0.000	0.000	0.000	0.000
475	A	600	GLN	0	0.040	0.020	96.286	-0.023	-0.023	0.000	0.000	0.000	0.000
476	A	601	LEU	0	-0.063	-0.028	90.995	0.022	0.022	0.000	0.000	0.000	0.000
477	A	602	LEU	0	-0.029	-0.008	94.067	0.033	0.033	0.000	0.000	0.000	0.000
478	A	603	TYR	0	0.010	0.006	96.697	-0.011	-0.011	0.000	0.000	0.000	0.000
479	A	604	SER	0	-0.029	0.000	90.275	0.025	0.025	0.000	0.000	0.000	0.000
480	A	605	PRO	0	0.022	0.013	89.917	-0.017	-0.017	0.000	0.000	0.000	0.000
481	A	606	ILE	0	-0.031	-0.015	85.497	0.025	0.025	0.000	0.000	0.000	0.000
482	A	607	GLU	-1	-0.769	-0.890	89.371	3.581	3.581	0.000	0.000	0.000	0.000
483	A	608	ASN	0	-0.075	-0.043	84.123	-0.057	-0.057	0.000	0.000	0.000	0.000
484	A	609	ILE	0	-0.024	-0.014	86.598	0.001	0.001	0.000	0.000	0.000	0.000
485	A	610	GLN	0	0.082	0.035	89.525	-0.031	-0.031	0.000	0.000	0.000	0.000
486	A	611	ARG	1	0.892	0.966	89.050	-3.650	-3.650	0.000	0.000	0.000	0.000
487	A	612	VAL	0	-0.057	-0.022	87.520	-0.023	-0.023	0.000	0.000	0.000	0.000
488	A	613	ALA	0	-0.015	0.011	90.973	-0.012	-0.012	0.000	0.000	0.000	0.000
489	A	614	ALA	0	0.075	0.011	93.592	-0.026	-0.026	0.000	0.000	0.000	0.000
490	A	615	GLY	0	-0.032	-0.012	93.751	-0.030	-0.030	0.000	0.000	0.000	0.000
491	A	616	VAL	0	-0.006	-0.022	92.819	-0.021	-0.021	0.000	0.000	0.000	0.000
492	A	617	LEU	0	-0.010	0.002	94.762	-0.024	-0.024	0.000	0.000	0.000	0.000
493	A	618	CYS	0	0.003	0.008	97.490	-0.048	-0.048	0.000	0.000	0.000	0.000
494	A	619	GLU	-1	-0.933	-0.976	94.800	3.350	3.350	0.000	0.000	0.000	0.000
495	A	620	LEU	0	-0.020	-0.013	96.704	-0.016	-0.016	0.000	0.000	0.000	0.000
496	A	621	ALA	0	0.022	0.011	99.823	-0.032	-0.032	0.000	0.000	0.000	0.000
497	A	622	GLN	0	-0.142	-0.059	99.021	-0.045	-0.045	0.000	0.000	0.000	0.000
498	A	623	ASP	-1	-0.775	-0.857	101.830	3.205	3.205	0.000	0.000	0.000	0.000
499	A	624	LYS	1	0.920	0.949	105.191	-2.927	-2.927	0.000	0.000	0.000	0.000
500	A	625	GLU	-1	-0.846	-0.920	106.537	3.013	3.013	0.000	0.000	0.000	0.000
501	A	626	ALA	0	-0.023	-0.025	102.405	0.003	0.003	0.000	0.000	0.000	0.000
502	A	627	ALA	0	0.007	0.006	104.485	0.014	0.014	0.000	0.000	0.000	0.000
503	A	628	GLU	-1	-0.829	-0.917	106.287	2.947	2.947	0.000	0.000	0.000	0.000
504	A	629	ALA	0	-0.074	-0.038	104.656	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	630	ILE	0	-0.009	-0.009	101.242	0.018	0.018	0.000	0.000	0.000	0.000
506	A	631	GLU	-1	-0.824	-0.923	104.470	2.949	2.949	0.000	0.000	0.000	0.000
507	A	632	ALA	0	-0.042	-0.017	107.763	-0.008	-0.008	0.000	0.000	0.000	0.000
508	A	633	GLU	-1	-0.957	-0.971	102.290	3.186	3.186	0.000	0.000	0.000	0.000
509	A	634	GLY	0	-0.022	-0.010	105.025	0.014	0.014	0.000	0.000	0.000	0.000
510	A	635	ALA	0	0.000	-0.008	103.023	0.019	0.019	0.000	0.000	0.000	0.000
511	A	636	THR	0	0.027	-0.006	104.523	0.021	0.021	0.000	0.000	0.000	0.000
512	A	637	ALA	0	0.008	0.022	107.027	0.000	0.000	0.000	0.000	0.000	0.000
513	A	638	PRO	0	0.033	0.029	101.578	0.003	0.003	0.000	0.000	0.000	0.000
514	A	639	LEU	0	0.002	0.000	100.523	0.021	0.021	0.000	0.000	0.000	0.000
515	A	640	THR	0	-0.012	-0.041	103.122	0.003	0.003	0.000	0.000	0.000	0.000
516	A	641	GLU	-1	-0.942	-0.958	102.113	3.178	3.178	0.000	0.000	0.000	0.000
517	A	642	LEU	0	-0.064	-0.029	97.631	0.021	0.021	0.000	0.000	0.000	0.000
518	A	643	LEU	0	0.006	0.003	100.059	0.034	0.034	0.000	0.000	0.000	0.000
519	A	644	HIS	0	-0.015	-0.007	102.090	-0.010	-0.010	0.000	0.000	0.000	0.000
520	A	645	SER	0	-0.027	0.004	96.084	0.033	0.033	0.000	0.000	0.000	0.000
521	A	646	ARG	1	0.962	0.985	91.491	-3.536	-3.536	0.000	0.000	0.000	0.000
522	A	647	ASN	0	-0.045	-0.064	90.362	0.038	0.038	0.000	0.000	0.000	0.000
523	A	648	GLU	-1	-0.858	-0.929	93.630	3.398	3.398	0.000	0.000	0.000	0.000
524	A	649	GLY	0	-0.068	-0.030	93.513	-0.026	-0.026	0.000	0.000	0.000	0.000
525	A	650	VAL	0	-0.015	-0.009	93.362	-0.024	-0.024	0.000	0.000	0.000	0.000
526	A	651	ALA	0	0.090	0.064	95.840	-0.024	-0.024	0.000	0.000	0.000	0.000
527	A	652	THR	0	-0.002	-0.003	97.432	-0.040	-0.040	0.000	0.000	0.000	0.000
528	A	653	TYR	0	-0.024	-0.025	92.831	0.003	0.003	0.000	0.000	0.000	0.000
529	A	654	ALA	0	0.003	0.009	98.565	-0.022	-0.022	0.000	0.000	0.000	0.000
530	A	655	ALA	0	0.072	0.019	100.766	-0.032	-0.032	0.000	0.000	0.000	0.000
531	A	656	ALA	0	-0.068	-0.034	100.839	-0.032	-0.032	0.000	0.000	0.000	0.000
532	A	657	VAL	0	-0.001	-0.006	100.535	-0.025	-0.025	0.000	0.000	0.000	0.000
533	A	658	LEU	0	0.006	0.014	103.450	-0.031	-0.031	0.000	0.000	0.000	0.000
534	A	659	PHE	0	-0.031	-0.016	106.428	-0.033	-0.033	0.000	0.000	0.000	0.000
535	A	660	ARG	1	0.892	0.933	101.103	-3.218	-3.218	0.000	0.000	0.000	0.000
536	A	661	MET	0	-0.022	0.030	106.057	-0.016	-0.016	0.000	0.000	0.000	0.000
537	A	662	SER	0	-0.031	-0.022	109.061	-0.034	-0.034	0.000	0.000	0.000	0.000
538	A	663	GLU	-1	-0.852	-0.901	110.621	2.858	2.858	0.000	0.000	0.000	0.000
539	A	664	ASP	-1	-0.948	-0.962	112.337	2.871	2.871	0.000	0.000	0.000	0.000
540	A	665	LYS	1	0.765	0.879	112.438	-2.926	-2.926	0.000	0.000	0.000	0.000
541	A	666	PRO	0	0.017	0.003	117.263	-0.015	-0.015	0.000	0.000	0.000	0.000
542	A	667	GLN	0	0.014	0.002	119.394	0.032	0.032	0.000	0.000	0.000	0.000
543	A	668	ASP	-1	-0.922	-0.965	120.862	2.703	2.703	0.000	0.000	0.000	0.000
544	A	669	TYR	0	0.074	0.034	111.814	0.004	0.004	0.000	0.000	0.000	0.000
545	A	670	LYS	1	0.922	0.942	114.083	-2.845	-2.845	0.000	0.000	0.000	0.000
546	A	671	LYS	1	0.837	0.921	115.242	-2.720	-2.720	0.000	0.000	0.000	0.000
547	A	672	ARG	1	0.992	0.984	115.869	-2.747	-2.747	0.000	0.000	0.000	0.000
548	A	673	LEU	0	0.003	0.018	109.585	0.016	0.016	0.000	0.000	0.000	0.000
549	A	674	SER	0	0.019	0.001	111.683	0.026	0.026	0.000	0.000	0.000	0.000
550	A	675	VAL	0	-0.053	-0.013	112.170	0.013	0.013	0.000	0.000	0.000	0.000
551	A	676	GLU	-1	-0.867	-0.897	109.387	2.994	2.994	0.000	0.000	0.000	0.000
552	A	677	LEU	0	0.003	-0.006	106.226	0.024	0.024	0.000	0.000	0.000	0.000
553	A	678	THR	0	-0.061	-0.032	107.611	0.026	0.026	0.000	0.000	0.000	0.000
554	A	679	SER	0	-0.102	-0.069	109.578	-0.007	-0.007	0.000	0.000	0.000	0.000
555	A	680	SER	0	-0.048	-0.043	107.301	0.000	0.000	0.000	0.000	0.000	0.000
556	A	681	LEU	0	-0.063	-0.003	101.399	0.045	0.045	0.000	0.000	0.000	0.000

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