FMO DATABASE

FMODB ID: 1N8JZ

Calculation Name: 2YL2-A-Xray372

Preferred Name: Acetyl-CoA carboxylase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2YL2

Chain ID: A

ChEMBL ID: CHEMBL3351

UniProt ID: Q13085

Base Structure: X-ray

Registration Date: 2023-09-23

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	482
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9589966.476411
FMO2-HF: Nuclear repulsion	9400139.675067
FMO2-HF: Total energy	-189826.801344
FMO2-MP2: Total energy	-190376.29373

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:139:VAL)

Summations of interaction energy for fragment #1(A:139:VAL)

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.
-14.556	-3.446	9.423	-6.107	-14.43	-0.017

Interaction energy analysis for fragmet #1(A:139:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.002

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	141	SER	0	-0.009	-0.011	2.779	-1.908	1.497	0.047	-1.742	-1.710	0.004
4	A	142	PRO	0	0.043	0.013	3.353	-0.487	0.380	0.040	-0.385	-0.522	-0.003
5	A	143	ALA	0	0.029	0.012	5.838	0.382	0.382	0.000	0.000	0.000	0.000
6	A	144	GLU	-1	-0.839	-0.918	2.760	-3.606	-1.331	0.523	-1.065	-1.733	-0.008
7	A	145	PHE	0	-0.016	-0.011	2.096	-1.051	0.199	4.516	-2.055	-3.711	0.002
8	A	146	VAL	0	0.028	0.013	3.064	1.285	0.207	0.040	1.397	-0.360	-0.001
9	A	147	THR	0	-0.020	0.005	5.941	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	148	ARG	1	0.828	0.914	2.739	-3.496	-2.718	0.339	-0.224	-0.894	0.001
11	A	149	PHE	0	-0.048	-0.043	2.984	-0.884	-0.108	0.128	-0.176	-0.728	0.001
12	A	150	GLY	0	-0.010	0.000	6.457	-0.245	-0.245	0.000	0.000	0.000	0.000
13	A	151	GLY	0	0.007	0.019	8.642	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	152	ASN	0	-0.038	-0.039	10.406	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	153	LYS	1	0.904	0.961	12.040	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	154	VAL	0	0.019	0.014	9.181	0.024	0.024	0.000	0.000	0.000	0.000
17	A	155	ILE	0	-0.036	-0.022	10.172	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	156	GLU	-1	-0.886	-0.943	9.954	-0.478	-0.478	0.000	0.000	0.000	0.000
19	A	157	LYS	1	0.822	0.924	11.710	0.191	0.191	0.000	0.000	0.000	0.000
20	A	158	VAL	0	0.040	0.024	14.091	0.048	0.048	0.000	0.000	0.000	0.000
21	A	159	LEU	0	-0.033	-0.007	16.814	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	160	ILE	0	-0.019	-0.012	19.232	0.018	0.018	0.000	0.000	0.000	0.000
23	A	161	ALA	0	-0.009	-0.012	22.053	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	162	ASN	0	-0.042	-0.054	25.320	0.007	0.007	0.000	0.000	0.000	0.000
25	A	163	ASN	0	-0.011	-0.017	26.678	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	164	GLY	0	0.050	0.029	27.389	0.004	0.004	0.000	0.000	0.000	0.000
27	A	165	ILE	0	0.048	0.012	25.579	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	166	ALA	0	0.021	0.033	24.498	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	167	ALA	0	-0.001	-0.004	22.604	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	168	VAL	0	0.009	-0.002	21.422	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	169	LYS	1	0.766	0.854	19.334	0.050	0.050	0.000	0.000	0.000	0.000
32	A	170	CYS	0	-0.022	-0.001	18.096	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	171	MET	0	-0.002	0.011	16.608	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	172	ARG	1	0.835	0.886	15.815	0.148	0.148	0.000	0.000	0.000	0.000
35	A	173	SER	0	0.010	0.013	15.780	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	174	ILE	0	0.022	0.022	11.147	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	175	ARG	1	0.814	0.898	11.116	0.314	0.314	0.000	0.000	0.000	0.000
38	A	176	ARG	1	0.967	0.984	11.366	0.144	0.144	0.000	0.000	0.000	0.000
39	A	177	TRP	0	0.045	0.023	5.917	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	178	SER	0	-0.014	-0.009	6.849	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	179	TYR	0	-0.013	-0.001	6.642	-0.521	-0.521	0.000	0.000	0.000	0.000
42	A	180	GLU	-1	-0.866	-0.922	7.999	-0.267	-0.267	0.000	0.000	0.000	0.000
43	A	181	MET	0	-0.012	0.001	2.561	-0.779	0.038	0.548	-0.212	-1.154	0.000
44	A	182	PHE	0	0.011	-0.002	2.571	-5.811	-3.866	3.243	-1.631	-3.557	-0.013
45	A	183	ARG	1	0.812	0.919	4.389	1.666	1.741	-0.001	-0.014	-0.061	0.000
46	A	184	ASN	0	0.035	0.007	7.757	0.508	0.508	0.000	0.000	0.000	0.000
47	A	185	GLU	-1	-0.829	-0.918	8.634	-0.551	-0.551	0.000	0.000	0.000	0.000
48	A	186	ARG	1	0.770	0.860	11.178	0.564	0.564	0.000	0.000	0.000	0.000
49	A	187	ALA	0	-0.051	-0.010	6.981	0.054	0.054	0.000	0.000	0.000	0.000
50	A	188	ILE	0	0.000	0.015	7.645	0.073	0.073	0.000	0.000	0.000	0.000
51	A	189	ARG	1	0.934	0.960	10.953	0.622	0.622	0.000	0.000	0.000	0.000
52	A	190	PHE	0	0.026	-0.013	13.738	0.051	0.051	0.000	0.000	0.000	0.000
53	A	191	VAL	0	-0.012	-0.004	17.607	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	192	VAL	0	-0.010	-0.005	21.059	0.016	0.016	0.000	0.000	0.000	0.000
55	A	193	MET	0	0.029	0.032	24.033	0.004	0.004	0.000	0.000	0.000	0.000
56	A	194	VAL	0	0.013	-0.008	27.581	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	195	THR	0	0.034	0.039	30.354	0.003	0.003	0.000	0.000	0.000	0.000
58	A	196	PRO	0	0.022	0.000	33.997	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	197	GLU	-1	-0.800	-0.898	36.775	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	198	ASP	-1	-0.730	-0.828	31.625	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	199	LEU	0	-0.026	-0.016	32.008	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	200	LYS	1	0.890	0.944	33.897	0.072	0.072	0.000	0.000	0.000	0.000
63	A	201	ALA	0	-0.004	-0.002	34.901	0.000	0.000	0.000	0.000	0.000	0.000
64	A	202	ASN	0	-0.052	-0.030	32.854	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	203	ALA	0	0.028	0.029	30.152	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	204	GLU	-1	-0.704	-0.855	26.765	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	205	TYR	0	-0.037	-0.041	24.309	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	206	ILE	0	-0.014	0.000	23.921	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	207	LYS	1	0.914	0.954	24.915	0.141	0.141	0.000	0.000	0.000	0.000
70	A	208	MET	0	-0.040	0.009	20.212	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	209	ALA	0	0.049	0.034	20.056	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	210	ASP	-1	-0.817	-0.876	16.451	-0.440	-0.440	0.000	0.000	0.000	0.000
73	A	211	HIS	0	0.006	-0.002	19.480	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	212	TYR	0	-0.002	0.006	22.377	0.006	0.006	0.000	0.000	0.000	0.000
75	A	213	VAL	0	-0.001	-0.001	25.568	0.001	0.001	0.000	0.000	0.000	0.000
76	A	214	PRO	0	-0.032	-0.001	28.144	0.005	0.005	0.000	0.000	0.000	0.000
77	A	215	VAL	0	0.006	-0.003	30.308	0.003	0.003	0.000	0.000	0.000	0.000
78	A	216	PRO	0	0.016	-0.006	33.129	0.000	0.000	0.000	0.000	0.000	0.000
79	A	217	GLY	0	0.060	0.027	36.144	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	218	GLY	0	-0.047	-0.018	38.236	0.004	0.004	0.000	0.000	0.000	0.000
81	A	219	PRO	0	0.011	0.004	38.346	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	220	ASN	0	0.056	0.002	34.021	0.001	0.001	0.000	0.000	0.000	0.000
83	A	221	ASN	0	0.007	0.018	34.751	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	222	ASN	0	-0.048	-0.025	36.787	0.004	0.004	0.000	0.000	0.000	0.000
85	A	223	ASN	0	-0.034	-0.032	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	224	TYR	0	-0.029	-0.051	28.806	0.000	0.000	0.000	0.000	0.000	0.000
87	A	225	ALA	0	-0.004	-0.010	29.865	0.001	0.001	0.000	0.000	0.000	0.000
88	A	226	ASN	0	-0.040	-0.006	32.428	0.004	0.004	0.000	0.000	0.000	0.000
89	A	227	VAL	0	0.046	0.012	29.726	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	228	GLU	-1	-0.836	-0.905	30.177	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	229	LEU	0	-0.009	0.001	30.810	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	230	ILE	0	-0.005	-0.006	25.630	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	231	LEU	0	-0.013	-0.003	26.473	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	232	ASP	-1	-0.843	-0.908	26.964	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	233	ILE	0	-0.013	-0.013	24.914	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	234	ALA	0	-0.012	-0.017	22.851	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	235	LYS	1	0.893	0.936	22.959	0.030	0.030	0.000	0.000	0.000	0.000
98	A	236	ARG	1	0.857	0.933	25.206	0.090	0.090	0.000	0.000	0.000	0.000
99	A	237	ILE	0	-0.088	-0.014	20.997	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	238	PRO	0	0.025	0.029	19.957	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	239	VAL	0	-0.023	-0.033	18.383	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	240	GLN	0	0.010	-0.008	13.931	0.007	0.007	0.000	0.000	0.000	0.000
103	A	241	ALA	0	0.000	0.002	15.826	0.035	0.035	0.000	0.000	0.000	0.000
104	A	242	VAL	0	0.009	0.012	17.638	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	243	TRP	0	0.018	0.021	18.385	0.008	0.008	0.000	0.000	0.000	0.000
106	A	244	ALA	0	0.028	0.006	20.400	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	245	GLY	0	0.011	0.021	22.912	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	246	TRP	0	0.064	0.006	23.369	0.010	0.010	0.000	0.000	0.000	0.000
109	A	247	GLY	0	0.015	0.023	27.627	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	248	HIS	0	0.034	0.014	29.153	0.006	0.006	0.000	0.000	0.000	0.000
111	A	249	ALA	0	0.022	0.020	29.157	0.004	0.004	0.000	0.000	0.000	0.000
112	A	250	SER	0	-0.081	-0.065	26.871	0.007	0.007	0.000	0.000	0.000	0.000
113	A	251	GLU	-1	-0.790	-0.869	27.716	0.006	0.006	0.000	0.000	0.000	0.000
114	A	252	ASN	0	0.015	0.017	30.307	0.006	0.006	0.000	0.000	0.000	0.000
115	A	253	PRO	0	0.107	0.021	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	254	LYS	1	0.904	0.951	30.193	0.017	0.017	0.000	0.000	0.000	0.000
117	A	255	LEU	0	-0.006	-0.001	25.822	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	256	PRO	0	0.017	0.007	24.703	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	257	GLU	-1	-0.849	-0.900	25.906	0.020	0.020	0.000	0.000	0.000	0.000
120	A	258	LEU	0	0.000	-0.017	28.355	0.001	0.001	0.000	0.000	0.000	0.000
121	A	259	LEU	0	-0.031	-0.001	22.808	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	260	LEU	0	0.034	0.032	23.154	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	261	LYS	1	0.825	0.891	24.766	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	262	ASN	0	-0.050	-0.031	25.848	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	263	GLY	0	0.038	0.041	22.407	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	264	ILE	0	-0.091	-0.050	20.045	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	265	ALA	0	0.041	0.019	16.916	0.012	0.012	0.000	0.000	0.000	0.000
128	A	266	PHE	0	0.008	-0.010	18.977	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	267	MET	0	-0.064	-0.020	15.055	0.009	0.009	0.000	0.000	0.000	0.000
130	A	268	GLY	0	0.009	-0.020	18.662	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	269	PRO	0	0.014	0.030	21.686	0.009	0.009	0.000	0.000	0.000	0.000
132	A	270	PRO	0	0.016	0.001	23.424	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	271	SER	0	-0.029	-0.039	25.367	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	272	GLN	0	0.009	-0.011	28.885	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	273	ALA	0	0.047	0.025	27.199	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	274	MET	0	-0.031	0.001	26.728	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	275	TRP	0	0.026	0.019	29.734	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	276	ALA	0	0.026	0.007	33.272	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	277	LEU	0	-0.036	-0.023	29.628	0.002	0.002	0.000	0.000	0.000	0.000
140	A	278	GLY	0	0.009	0.016	32.609	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	279	ASP	-1	-0.746	-0.844	33.163	0.018	0.018	0.000	0.000	0.000	0.000
142	A	280	LYS	1	0.835	0.922	36.770	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	281	ILE	0	0.009	0.029	39.048	0.002	0.002	0.000	0.000	0.000	0.000
144	A	282	ALA	0	-0.005	-0.017	37.830	0.003	0.003	0.000	0.000	0.000	0.000
145	A	283	SER	0	-0.006	-0.015	35.557	0.004	0.004	0.000	0.000	0.000	0.000
146	A	284	SER	0	-0.010	-0.010	37.161	0.004	0.004	0.000	0.000	0.000	0.000
147	A	285	ILE	0	-0.028	-0.003	40.281	0.002	0.002	0.000	0.000	0.000	0.000
148	A	286	VAL	0	-0.006	0.005	34.646	0.003	0.003	0.000	0.000	0.000	0.000
149	A	287	ALA	0	0.034	0.013	37.459	0.004	0.004	0.000	0.000	0.000	0.000
150	A	288	GLN	0	0.036	0.027	38.334	0.001	0.001	0.000	0.000	0.000	0.000
151	A	289	THR	0	-0.062	-0.047	39.247	0.001	0.001	0.000	0.000	0.000	0.000
152	A	290	ALA	0	-0.037	-0.012	36.545	0.003	0.003	0.000	0.000	0.000	0.000
153	A	291	GLY	0	-0.047	-0.010	38.466	0.004	0.004	0.000	0.000	0.000	0.000
154	A	292	ILE	0	-0.026	-0.003	35.555	0.000	0.000	0.000	0.000	0.000	0.000
155	A	293	PRO	0	-0.003	0.002	40.072	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	294	THR	0	0.010	-0.004	41.569	0.001	0.001	0.000	0.000	0.000	0.000
157	A	295	LEU	0	-0.007	-0.007	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	296	PRO	0	-0.016	-0.009	46.660	0.000	0.000	0.000	0.000	0.000	0.000
159	A	297	TRP	0	-0.026	-0.025	43.998	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	298	SER	0	0.059	0.003	48.561	0.001	0.001	0.000	0.000	0.000	0.000
161	A	299	GLY	0	0.060	0.031	46.921	0.000	0.000	0.000	0.000	0.000	0.000
162	A	300	SER	0	0.000	0.008	46.940	0.002	0.002	0.000	0.000	0.000	0.000
163	A	301	GLY	0	-0.006	0.001	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	302	LEU	0	-0.046	0.001	45.850	0.002	0.002	0.000	0.000	0.000	0.000
165	A	303	ARG	1	0.900	0.944	43.330	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	304	VAL	0	0.005	0.015	40.651	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	315	ILE	0	0.011	0.008	27.508	0.003	0.003	0.000	0.000	0.000	0.000
168	A	316	LEU	0	-0.062	-0.031	32.076	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	317	ASN	0	-0.002	-0.019	34.247	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	318	VAL	0	0.006	0.018	36.997	0.000	0.000	0.000	0.000	0.000	0.000
171	A	319	PRO	0	0.000	0.007	39.923	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	320	GLN	0	0.076	0.012	42.774	0.001	0.001	0.000	0.000	0.000	0.000
173	A	321	GLU	-1	-0.894	-0.937	44.533	0.025	0.025	0.000	0.000	0.000	0.000
174	A	322	LEU	0	0.004	0.000	43.464	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	323	TYR	0	-0.032	-0.034	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	324	GLU	-1	-0.893	-0.945	44.765	0.016	0.016	0.000	0.000	0.000	0.000
177	A	325	LYS	1	0.795	0.909	48.037	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	326	GLY	0	0.056	0.030	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	327	TYR	0	-0.115	-0.055	46.454	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	328	VAL	0	-0.037	-0.014	48.107	0.000	0.000	0.000	0.000	0.000	0.000
181	A	329	LYS	1	0.825	0.895	51.111	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	330	ASP	-1	-0.864	-0.934	52.129	0.007	0.007	0.000	0.000	0.000	0.000
183	A	331	VAL	0	-0.004	-0.002	54.649	0.001	0.001	0.000	0.000	0.000	0.000
184	A	332	ASP	-1	-0.893	-0.949	56.399	0.007	0.007	0.000	0.000	0.000	0.000
185	A	333	ASP	-1	-0.799	-0.892	54.787	0.013	0.013	0.000	0.000	0.000	0.000
186	A	334	GLY	0	-0.010	-0.020	53.978	0.001	0.001	0.000	0.000	0.000	0.000
187	A	335	LEU	0	-0.043	-0.029	54.844	0.001	0.001	0.000	0.000	0.000	0.000
188	A	336	GLN	0	0.012	0.013	57.956	0.001	0.001	0.000	0.000	0.000	0.000
189	A	337	ALA	0	0.039	0.025	52.993	0.001	0.001	0.000	0.000	0.000	0.000
190	A	338	ALA	0	-0.071	-0.050	54.849	0.001	0.001	0.000	0.000	0.000	0.000
191	A	339	GLU	-1	-1.008	-0.992	55.739	0.012	0.012	0.000	0.000	0.000	0.000
192	A	340	GLU	-1	-0.960	-0.965	55.359	0.021	0.021	0.000	0.000	0.000	0.000
193	A	341	VAL	0	-0.100	-0.050	51.667	0.001	0.001	0.000	0.000	0.000	0.000
194	A	342	GLY	0	0.014	0.025	54.769	0.001	0.001	0.000	0.000	0.000	0.000
195	A	343	TYR	0	-0.018	-0.013	55.468	0.000	0.000	0.000	0.000	0.000	0.000
196	A	344	PRO	0	-0.080	-0.043	53.978	0.000	0.000	0.000	0.000	0.000	0.000
197	A	345	VAL	0	0.045	0.015	52.043	0.001	0.001	0.000	0.000	0.000	0.000
198	A	346	MET	0	-0.059	-0.018	46.065	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	347	ILE	0	0.011	0.031	49.073	0.001	0.001	0.000	0.000	0.000	0.000
200	A	348	LYS	1	0.849	0.904	40.660	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	349	ALA	0	0.058	0.030	43.207	0.001	0.001	0.000	0.000	0.000	0.000
202	A	350	SER	0	-0.063	-0.053	40.832	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	351	GLU	-1	-0.888	-0.952	38.103	0.009	0.009	0.000	0.000	0.000	0.000
204	A	352	GLY	0	-0.033	0.000	37.977	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	353	GLY	0	0.052	0.014	35.794	0.003	0.003	0.000	0.000	0.000	0.000
206	A	354	GLY	0	-0.039	-0.037	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	355	GLY	0	-0.012	-0.010	36.657	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	356	LYS	1	0.847	0.939	39.800	0.013	0.013	0.000	0.000	0.000	0.000
209	A	357	GLY	0	0.007	0.002	41.699	0.002	0.002	0.000	0.000	0.000	0.000
210	A	358	ILE	0	0.013	0.014	41.271	0.003	0.003	0.000	0.000	0.000	0.000
211	A	359	ARG	1	0.776	0.878	45.768	0.002	0.002	0.000	0.000	0.000	0.000
212	A	360	LYS	1	0.989	0.993	49.448	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	361	VAL	0	-0.023	-0.009	51.372	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	362	ASN	0	-0.023	-0.028	54.670	0.001	0.001	0.000	0.000	0.000	0.000
215	A	363	ASN	0	-0.003	-0.004	57.677	0.001	0.001	0.000	0.000	0.000	0.000
216	A	364	ALA	0	0.077	0.027	59.562	0.000	0.000	0.000	0.000	0.000	0.000
217	A	365	ASP	-1	-0.892	-0.937	61.082	0.004	0.004	0.000	0.000	0.000	0.000
218	A	366	ASP	-1	-0.901	-0.950	58.334	0.002	0.002	0.000	0.000	0.000	0.000
219	A	367	PHE	0	-0.020	-0.015	53.792	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	368	PRO	0	0.064	0.029	56.046	0.000	0.000	0.000	0.000	0.000	0.000
221	A	369	ASN	0	0.005	0.001	56.588	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	370	LEU	0	-0.004	-0.002	53.332	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	371	PHE	0	0.049	0.021	52.088	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	372	ARG	1	0.941	0.970	51.790	0.001	0.001	0.000	0.000	0.000	0.000
225	A	373	GLN	0	-0.031	-0.017	51.071	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	374	VAL	0	-0.001	0.009	46.481	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	375	GLN	0	0.011	0.007	47.089	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	376	ALA	0	-0.035	-0.014	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	377	GLU	-1	-0.813	-0.902	44.483	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	378	VAL	0	-0.028	-0.014	41.126	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	379	PRO	0	0.003	0.004	43.912	0.002	0.002	0.000	0.000	0.000	0.000
232	A	380	GLY	0	-0.033	-0.017	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	381	SER	0	0.013	0.027	41.847	0.002	0.002	0.000	0.000	0.000	0.000
234	A	382	PRO	0	-0.011	-0.001	42.453	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	383	ILE	0	0.012	0.000	44.694	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	384	PHE	0	0.054	0.025	42.430	0.001	0.001	0.000	0.000	0.000	0.000
237	A	385	VAL	0	0.006	0.001	47.539	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	386	MET	0	-0.002	0.005	44.184	0.002	0.002	0.000	0.000	0.000	0.000
239	A	387	ARG	1	1.009	1.000	48.751	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	388	LEU	0	-0.061	-0.023	48.501	0.001	0.001	0.000	0.000	0.000	0.000
241	A	389	ALA	0	-0.013	-0.014	46.865	0.000	0.000	0.000	0.000	0.000	0.000
242	A	390	LYS	1	0.826	0.922	48.498	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	391	GLN	0	0.022	0.014	47.953	0.001	0.001	0.000	0.000	0.000	0.000
244	A	392	SER	0	-0.026	-0.015	44.279	0.001	0.001	0.000	0.000	0.000	0.000
245	A	393	ARG	1	0.780	0.864	39.949	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	394	HIS	0	0.008	-0.005	36.654	0.000	0.000	0.000	0.000	0.000	0.000
247	A	395	LEU	0	-0.033	-0.017	35.431	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	396	GLU	-1	-0.722	-0.824	30.873	0.021	0.021	0.000	0.000	0.000	0.000
249	A	397	VAL	0	0.040	0.019	28.459	0.002	0.002	0.000	0.000	0.000	0.000
250	A	398	GLN	0	-0.053	0.004	23.422	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	399	ILE	0	0.017	0.003	24.384	0.012	0.012	0.000	0.000	0.000	0.000
252	A	400	LEU	0	-0.009	-0.009	16.731	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	401	ALA	0	0.036	0.028	20.796	0.015	0.015	0.000	0.000	0.000	0.000
254	A	402	ASP	-1	-0.703	-0.840	16.585	0.293	0.293	0.000	0.000	0.000	0.000
255	A	403	GLN	0	-0.051	-0.034	16.696	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	404	TYR	0	-0.106	-0.078	14.306	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	405	GLY	0	0.028	0.034	20.277	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	406	ASN	0	-0.081	-0.042	18.456	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	407	ALA	0	0.000	-0.019	21.116	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	408	ILE	0	0.010	0.015	19.375	0.002	0.002	0.000	0.000	0.000	0.000
261	A	409	SER	0	0.010	-0.033	23.561	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	410	LEU	0	-0.073	-0.043	20.014	0.011	0.011	0.000	0.000	0.000	0.000
263	A	411	PHE	0	0.055	0.025	24.069	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	412	GLY	0	0.029	-0.003	27.646	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	413	ARG	1	0.760	0.857	25.980	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	414	ASP	-1	-0.780	-0.845	31.597	0.025	0.025	0.000	0.000	0.000	0.000
267	A	415	CYS	0	-0.027	-0.010	34.395	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	416	SER	0	0.017	-0.028	36.370	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	417	VAL	0	-0.027	0.003	39.580	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	418	GLN	0	-0.034	-0.024	39.157	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	419	ARG	1	0.889	0.946	42.017	0.013	0.013	0.000	0.000	0.000	0.000
272	A	420	ARG	1	0.899	0.924	43.657	0.009	0.009	0.000	0.000	0.000	0.000
273	A	421	HIS	0	0.016	0.009	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	422	GLN	0	-0.016	0.025	38.958	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	423	LYS	1	0.851	0.899	33.923	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	424	ILE	0	-0.072	-0.041	37.052	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	425	ILE	0	-0.019	-0.013	36.477	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	426	GLU	-1	-0.868	-0.948	31.336	0.012	0.012	0.000	0.000	0.000	0.000
279	A	427	GLU	-1	-0.807	-0.872	32.984	0.013	0.013	0.000	0.000	0.000	0.000
280	A	428	ALA	0	0.020	0.029	28.372	0.004	0.004	0.000	0.000	0.000	0.000
281	A	429	PRO	0	0.064	0.033	29.850	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	430	ALA	0	-0.006	-0.009	31.076	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	431	THR	0	-0.021	-0.030	34.254	0.002	0.002	0.000	0.000	0.000	0.000
284	A	432	ILE	0	-0.040	-0.001	36.608	0.001	0.001	0.000	0.000	0.000	0.000
285	A	433	ALA	0	0.014	0.018	37.398	0.000	0.000	0.000	0.000	0.000	0.000
286	A	434	THR	0	0.006	0.008	38.780	0.001	0.001	0.000	0.000	0.000	0.000
287	A	435	PRO	0	0.038	0.003	36.147	0.002	0.002	0.000	0.000	0.000	0.000
288	A	436	ALA	0	0.059	0.035	36.198	0.004	0.004	0.000	0.000	0.000	0.000
289	A	437	VAL	0	-0.022	-0.010	37.920	0.002	0.002	0.000	0.000	0.000	0.000
290	A	438	PHE	0	0.018	-0.010	31.280	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	439	GLU	-1	-0.877	-0.926	32.574	0.103	0.103	0.000	0.000	0.000	0.000
292	A	440	HIS	0	0.034	0.009	33.556	0.007	0.007	0.000	0.000	0.000	0.000
293	A	441	MET	0	-0.031	0.001	35.062	0.000	0.000	0.000	0.000	0.000	0.000
294	A	442	GLU	-1	-0.779	-0.876	29.068	0.098	0.098	0.000	0.000	0.000	0.000
295	A	443	GLN	0	0.001	0.008	30.378	0.002	0.002	0.000	0.000	0.000	0.000
296	A	444	CYS	0	-0.076	-0.028	32.094	0.002	0.002	0.000	0.000	0.000	0.000
297	A	445	ALA	0	-0.004	-0.005	30.077	0.000	0.000	0.000	0.000	0.000	0.000
298	A	446	VAL	0	0.057	0.021	26.532	0.001	0.001	0.000	0.000	0.000	0.000
299	A	447	LYS	1	0.863	0.930	28.818	-0.077	-0.077	0.000	0.000	0.000	0.000
300	A	448	LEU	0	0.013	0.002	31.449	0.001	0.001	0.000	0.000	0.000	0.000
301	A	449	ALA	0	0.011	0.006	26.636	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	450	LYS	1	0.814	0.901	25.572	-0.160	-0.160	0.000	0.000	0.000	0.000
303	A	451	MET	0	-0.046	-0.015	28.344	0.000	0.000	0.000	0.000	0.000	0.000
304	A	452	VAL	0	-0.002	0.005	30.518	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	453	GLY	0	0.000	0.015	26.907	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	454	TYR	0	-0.078	-0.077	23.901	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	455	VAL	0	-0.008	-0.003	19.502	0.013	0.013	0.000	0.000	0.000	0.000
308	A	456	SER	0	0.002	0.000	18.532	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	457	ALA	0	0.015	0.010	20.097	0.010	0.010	0.000	0.000	0.000	0.000
310	A	458	GLY	0	0.014	0.036	21.944	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	459	THR	0	-0.046	-0.017	25.739	0.008	0.008	0.000	0.000	0.000	0.000
312	A	460	VAL	0	0.001	0.024	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	461	GLU	-1	-0.799	-0.868	31.601	0.020	0.020	0.000	0.000	0.000	0.000
314	A	462	TYR	0	-0.003	-0.039	33.337	0.000	0.000	0.000	0.000	0.000	0.000
315	A	463	LEU	0	-0.001	0.005	37.697	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	464	TYR	0	0.050	0.012	39.924	0.004	0.004	0.000	0.000	0.000	0.000
317	A	465	SER	0	-0.035	-0.026	41.943	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	466	GLN	0	0.071	0.014	44.914	0.003	0.003	0.000	0.000	0.000	0.000
319	A	467	ASP	-1	-0.815	-0.885	46.910	0.031	0.031	0.000	0.000	0.000	0.000
320	A	468	GLY	0	0.027	0.027	44.202	0.001	0.001	0.000	0.000	0.000	0.000
321	A	469	SER	0	-0.066	-0.039	43.684	0.003	0.003	0.000	0.000	0.000	0.000
322	A	470	PHE	0	0.009	-0.009	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	471	TYR	0	-0.063	-0.035	41.328	0.000	0.000	0.000	0.000	0.000	0.000
324	A	472	PHE	0	0.021	0.016	34.530	0.000	0.000	0.000	0.000	0.000	0.000
325	A	473	LEU	0	-0.069	-0.030	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	474	GLU	-1	-0.761	-0.885	35.795	0.014	0.014	0.000	0.000	0.000	0.000
327	A	475	LEU	0	0.028	0.016	28.687	0.004	0.004	0.000	0.000	0.000	0.000
328	A	476	ASN	0	-0.007	-0.011	29.524	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	477	PRO	0	-0.011	0.001	27.799	0.006	0.006	0.000	0.000	0.000	0.000
330	A	478	ARG	1	0.742	0.853	24.885	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	479	LEU	0	0.004	0.022	20.533	0.003	0.003	0.000	0.000	0.000	0.000
332	A	480	GLN	0	0.086	0.021	24.426	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	481	VAL	0	-0.030	-0.010	25.985	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	482	GLU	-1	-0.796	-0.910	27.201	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	483	HIS	0	0.016	0.008	21.361	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	484	PRO	0	0.009	-0.008	23.014	0.008	0.008	0.000	0.000	0.000	0.000
337	A	485	CYS	0	-0.033	-0.012	24.083	0.001	0.001	0.000	0.000	0.000	0.000
338	A	486	THR	0	0.087	0.039	22.720	0.001	0.001	0.000	0.000	0.000	0.000
339	A	487	GLU	-1	-0.820	-0.889	18.934	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	488	MET	0	-0.056	-0.026	20.739	0.004	0.004	0.000	0.000	0.000	0.000
341	A	489	VAL	0	-0.005	0.021	23.195	0.003	0.003	0.000	0.000	0.000	0.000
342	A	490	ALA	0	0.024	0.012	21.571	0.011	0.011	0.000	0.000	0.000	0.000
343	A	491	ASP	-1	-0.844	-0.864	18.113	0.089	0.089	0.000	0.000	0.000	0.000
344	A	492	VAL	0	-0.011	-0.004	16.190	0.029	0.029	0.000	0.000	0.000	0.000
345	A	493	ASN	0	-0.052	-0.034	13.343	-0.032	-0.032	0.000	0.000	0.000	0.000
346	A	494	LEU	0	0.064	0.012	15.008	0.021	0.021	0.000	0.000	0.000	0.000
347	A	495	PRO	0	-0.027	-0.017	16.015	0.012	0.012	0.000	0.000	0.000	0.000
348	A	496	ALA	0	0.024	0.017	10.887	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	497	ALA	0	0.032	0.033	11.664	0.045	0.045	0.000	0.000	0.000	0.000
350	A	498	GLN	0	-0.005	-0.010	13.662	0.009	0.009	0.000	0.000	0.000	0.000
351	A	499	LEU	0	-0.005	-0.005	9.927	0.004	0.004	0.000	0.000	0.000	0.000
352	A	500	GLN	0	0.010	-0.025	8.135	0.145	0.145	0.000	0.000	0.000	0.000
353	A	501	ILE	0	0.016	0.016	10.691	0.048	0.048	0.000	0.000	0.000	0.000
354	A	502	ALA	0	-0.018	-0.001	14.106	0.007	0.007	0.000	0.000	0.000	0.000
355	A	503	MET	0	-0.087	-0.030	7.067	-0.045	-0.045	0.000	0.000	0.000	0.000
356	A	504	GLY	0	0.054	0.029	11.676	0.060	0.060	0.000	0.000	0.000	0.000
357	A	505	ILE	0	-0.034	-0.001	7.609	0.055	0.055	0.000	0.000	0.000	0.000
358	A	506	PRO	0	0.002	0.003	11.408	-0.069	-0.069	0.000	0.000	0.000	0.000
359	A	507	LEU	0	0.038	0.008	12.920	0.070	0.070	0.000	0.000	0.000	0.000
360	A	508	TYR	0	0.012	0.013	14.149	0.044	0.044	0.000	0.000	0.000	0.000
361	A	509	ARG	1	0.773	0.906	8.014	-1.257	-1.257	0.000	0.000	0.000	0.000
362	A	510	ILE	0	-0.014	0.007	9.305	0.165	0.165	0.000	0.000	0.000	0.000
363	A	511	LYS	1	0.871	0.918	9.019	-0.311	-0.311	0.000	0.000	0.000	0.000
364	A	512	ASP	-1	-0.863	-0.942	11.089	0.166	0.166	0.000	0.000	0.000	0.000
365	A	513	ILE	0	0.044	0.016	14.071	-0.035	-0.035	0.000	0.000	0.000	0.000
366	A	514	ARG	1	0.774	0.862	12.093	-0.704	-0.704	0.000	0.000	0.000	0.000
367	A	515	MET	0	-0.040	-0.025	14.340	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	516	MET	0	-0.008	0.019	16.878	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	517	TYR	0	0.007	-0.010	19.182	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	518	GLY	0	0.018	0.023	20.296	0.001	0.001	0.000	0.000	0.000	0.000
371	A	519	VAL	0	-0.022	0.003	16.387	0.010	0.010	0.000	0.000	0.000	0.000
372	A	520	SER	0	-0.014	-0.015	14.249	0.016	0.016	0.000	0.000	0.000	0.000
373	A	521	PRO	0	0.052	0.016	11.578	0.049	0.049	0.000	0.000	0.000	0.000
374	A	522	TRP	0	-0.007	-0.019	6.316	0.252	0.252	0.000	0.000	0.000	0.000
375	A	523	GLY	0	-0.012	0.010	9.314	0.206	0.206	0.000	0.000	0.000	0.000
376	A	524	ASP	-1	-0.793	-0.917	10.005	1.365	1.365	0.000	0.000	0.000	0.000
377	A	525	SER	0	-0.011	0.008	12.419	-0.050	-0.050	0.000	0.000	0.000	0.000
378	A	526	PRO	0	0.031	0.013	16.215	0.009	0.009	0.000	0.000	0.000	0.000
379	A	527	ILE	0	-0.015	0.001	16.688	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	528	ASP	-1	-0.844	-0.897	19.895	0.203	0.203	0.000	0.000	0.000	0.000
381	A	529	PHE	0	-0.008	-0.047	17.796	0.002	0.002	0.000	0.000	0.000	0.000
382	A	530	GLU	-1	-0.867	-0.927	23.774	0.153	0.153	0.000	0.000	0.000	0.000
383	A	531	ASP	-1	-0.928	-0.964	26.840	0.169	0.169	0.000	0.000	0.000	0.000
384	A	532	SER	0	-0.075	-0.036	24.164	0.001	0.001	0.000	0.000	0.000	0.000
385	A	533	ALA	0	0.024	0.003	25.901	0.003	0.003	0.000	0.000	0.000	0.000
386	A	534	HIS	0	-0.001	0.000	28.138	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	535	VAL	0	-0.060	-0.017	24.018	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	536	PRO	0	-0.019	0.005	23.128	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	537	CYS	0	-0.008	-0.014	25.018	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	538	PRO	0	-0.040	-0.015	25.515	0.003	0.003	0.000	0.000	0.000	0.000
391	A	539	ARG	1	0.800	0.876	21.839	-0.050	-0.050	0.000	0.000	0.000	0.000
392	A	540	GLY	0	0.004	0.002	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	541	HIS	0	-0.057	-0.044	29.212	0.008	0.008	0.000	0.000	0.000	0.000
394	A	542	VAL	0	0.001	-0.002	26.970	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	543	ILE	0	-0.027	0.004	30.399	0.004	0.004	0.000	0.000	0.000	0.000
396	A	544	ALA	0	0.012	-0.001	30.624	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	545	ALA	0	-0.007	-0.011	32.596	0.004	0.004	0.000	0.000	0.000	0.000
398	A	546	ARG	1	0.874	0.944	34.874	0.018	0.018	0.000	0.000	0.000	0.000
399	A	547	ILE	0	-0.014	-0.005	34.840	0.002	0.002	0.000	0.000	0.000	0.000
400	A	548	THR	0	0.039	0.011	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	561	GLY	0	0.007	0.010	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	562	THR	0	-0.146	-0.107	31.137	0.005	0.005	0.000	0.000	0.000	0.000
403	A	563	VAL	0	-0.035	-0.023	27.509	0.008	0.008	0.000	0.000	0.000	0.000
404	A	564	GLN	0	-0.005	0.006	29.840	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	565	GLU	-1	-0.797	-0.891	24.828	-0.130	-0.130	0.000	0.000	0.000	0.000
406	A	566	LEU	0	-0.072	-0.024	28.823	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	567	ASN	0	0.004	-0.003	28.857	0.007	0.007	0.000	0.000	0.000	0.000
408	A	568	PHE	0	-0.022	-0.008	30.360	0.004	0.004	0.000	0.000	0.000	0.000
409	A	569	ARG	1	0.829	0.886	31.813	0.066	0.066	0.000	0.000	0.000	0.000
410	A	570	SER	0	-0.004	-0.009	34.224	0.002	0.002	0.000	0.000	0.000	0.000
411	A	571	ASN	0	-0.021	-0.026	32.159	0.004	0.004	0.000	0.000	0.000	0.000
412	A	572	LYS	1	0.992	1.015	27.970	0.021	0.021	0.000	0.000	0.000	0.000
413	A	573	ASN	0	-0.029	-0.011	27.465	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	574	VAL	0	-0.028	-0.002	28.941	0.006	0.006	0.000	0.000	0.000	0.000
415	A	575	TRP	0	-0.025	-0.009	24.534	-0.016	-0.016	0.000	0.000	0.000	0.000
416	A	576	GLY	0	0.069	0.020	28.726	0.011	0.011	0.000	0.000	0.000	0.000
417	A	577	TYR	0	-0.057	-0.036	28.141	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	578	PHE	0	0.055	0.018	30.212	0.009	0.009	0.000	0.000	0.000	0.000
419	A	579	SER	0	0.009	0.009	31.729	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	580	VAL	0	-0.038	-0.017	33.411	0.004	0.004	0.000	0.000	0.000	0.000
421	A	593	GLN	0	-0.006	0.005	37.339	0.001	0.001	0.000	0.000	0.000	0.000
422	A	594	PHE	0	-0.038	-0.043	33.480	0.005	0.005	0.000	0.000	0.000	0.000
423	A	595	GLY	0	0.036	0.021	33.089	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	596	HIS	0	-0.014	0.015	30.459	0.000	0.000	0.000	0.000	0.000	0.000
425	A	597	CYS	0	-0.043	0.000	31.229	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	598	PHE	0	0.011	-0.017	28.075	0.007	0.007	0.000	0.000	0.000	0.000
427	A	599	SER	0	-0.029	-0.028	29.855	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	600	TRP	0	0.001	-0.007	26.467	0.000	0.000	0.000	0.000	0.000	0.000
429	A	601	GLY	0	0.030	-0.011	29.473	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	602	GLU	-1	-0.882	-0.942	30.099	0.030	0.030	0.000	0.000	0.000	0.000
431	A	603	ASN	0	-0.025	-0.018	31.737	0.005	0.005	0.000	0.000	0.000	0.000
432	A	604	ARG	1	0.825	0.885	34.229	-0.020	-0.020	0.000	0.000	0.000	0.000
433	A	605	GLU	-1	-0.832	-0.933	36.125	0.009	0.009	0.000	0.000	0.000	0.000
434	A	606	GLU	-1	-0.869	-0.898	33.784	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	607	ALA	0	0.005	0.003	33.023	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	608	ILE	0	0.022	0.011	34.497	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	609	SER	0	-0.030	-0.026	37.833	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	610	ASN	0	-0.037	-0.031	32.883	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	611	MET	0	-0.010	0.009	33.366	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	612	VAL	0	0.007	0.008	36.431	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	613	VAL	0	0.005	0.006	37.321	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	614	ALA	0	0.013	0.015	35.005	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	615	LEU	0	0.020	-0.005	36.951	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	616	LYS	1	0.816	0.903	39.268	0.016	0.016	0.000	0.000	0.000	0.000
445	A	617	GLU	-1	-0.760	-0.845	36.210	-0.063	-0.063	0.000	0.000	0.000	0.000
446	A	618	LEU	0	-0.052	-0.037	36.142	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	619	SER	0	0.005	-0.009	39.281	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	620	ILE	0	-0.086	-0.035	41.870	0.000	0.000	0.000	0.000	0.000	0.000
449	A	621	ARG	1	0.796	0.904	35.541	0.059	0.059	0.000	0.000	0.000	0.000
450	A	622	GLY	0	0.004	-0.002	42.608	0.003	0.003	0.000	0.000	0.000	0.000
451	A	623	ASP	-1	-0.932	-0.977	41.422	-0.045	-0.045	0.000	0.000	0.000	0.000
452	A	624	PHE	0	-0.051	-0.025	37.196	0.001	0.001	0.000	0.000	0.000	0.000
453	A	625	ARG	1	0.919	0.973	42.400	0.033	0.033	0.000	0.000	0.000	0.000
454	A	626	THR	0	0.019	-0.013	45.851	0.001	0.001	0.000	0.000	0.000	0.000
455	A	627	THR	0	-0.053	-0.028	41.680	0.003	0.003	0.000	0.000	0.000	0.000
456	A	628	VAL	0	0.062	0.029	40.378	0.002	0.002	0.000	0.000	0.000	0.000
457	A	629	GLU	-1	-0.746	-0.850	42.847	-0.025	-0.025	0.000	0.000	0.000	0.000
458	A	630	TYR	0	0.013	0.010	42.816	0.003	0.003	0.000	0.000	0.000	0.000
459	A	631	LEU	0	-0.007	0.000	39.329	0.003	0.003	0.000	0.000	0.000	0.000
460	A	632	ILE	0	0.039	0.025	42.564	0.003	0.003	0.000	0.000	0.000	0.000
461	A	633	LYS	1	0.960	0.979	44.016	0.010	0.010	0.000	0.000	0.000	0.000
462	A	634	LEU	0	-0.067	-0.043	43.859	0.002	0.002	0.000	0.000	0.000	0.000
463	A	635	LEU	0	0.005	0.005	38.989	0.002	0.002	0.000	0.000	0.000	0.000
464	A	636	GLU	-1	-0.762	-0.879	43.006	-0.010	-0.010	0.000	0.000	0.000	0.000
465	A	637	THR	0	-0.092	-0.043	45.883	0.002	0.002	0.000	0.000	0.000	0.000
466	A	638	GLU	-1	-0.737	-0.840	46.786	0.011	0.011	0.000	0.000	0.000	0.000
467	A	639	SER	0	0.017	0.002	47.674	0.001	0.001	0.000	0.000	0.000	0.000
468	A	640	PHE	0	0.028	0.027	38.740	0.002	0.002	0.000	0.000	0.000	0.000
469	A	641	GLN	0	-0.004	0.008	42.498	0.000	0.000	0.000	0.000	0.000	0.000
470	A	642	MET	0	-0.045	-0.024	43.521	0.003	0.003	0.000	0.000	0.000	0.000
471	A	643	ASN	0	0.028	0.037	39.313	0.001	0.001	0.000	0.000	0.000	0.000
472	A	644	ARG	1	0.766	0.847	43.337	-0.012	-0.012	0.000	0.000	0.000	0.000
473	A	645	ILE	0	-0.010	0.001	41.296	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	646	ASP	-1	-0.779	-0.891	44.500	0.014	0.014	0.000	0.000	0.000	0.000
475	A	647	THR	0	0.033	0.003	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	648	GLY	0	-0.050	-0.021	44.593	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	649	TRP	0	-0.034	-0.018	43.528	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	650	LEU	0	0.024	0.000	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	651	ASP	-1	-0.829	-0.920	47.245	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	652	ARG	1	0.805	0.894	49.468	-0.009	-0.009	0.000	0.000	0.000	0.000
481	A	653	LEU	0	-0.063	-0.021	47.973	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	654	ILE	0	-0.067	-0.014	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:VAL)