FMO DATABASE

FMODB ID: VQJ21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9586702.592024
FMO2-HF: Nuclear repulsion	9396877.762126
FMO2-HF: Total energy	-189824.829898
FMO2-MP2: Total energy	-190374.221065

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.
-13.208	-4.508	11.356	-5.505	-14.552	-0.014

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 : 0.017 / q_NPA : 0.004

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	0.004	-0.007	2.741	-2.137	1.414	0.060	-1.816	-1.794	0.004
4	A	142	PRO	0	0.052	0.020	3.373	-0.593	0.285	0.039	-0.378	-0.539	-0.003
5	A	143	ALA	0	0.037	0.010	5.802	0.365	0.365	0.000	0.000	0.000	0.000
6	A	144	GLU	-1	-0.882	-0.947	2.653	-2.507	-0.847	0.566	-0.707	-1.520	-0.004
7	A	145	PHE	0	-0.017	-0.013	2.037	-0.894	-0.292	5.830	-2.408	-4.024	0.001
8	A	146	VAL	0	0.029	0.015	3.012	2.063	0.347	0.072	2.031	-0.388	-0.002
9	A	147	THR	0	-0.008	0.016	5.801	0.026	0.026	0.000	0.000	0.000	0.000
10	A	148	ARG	1	0.918	0.964	2.608	-3.902	-3.068	0.520	-0.288	-1.066	0.001
11	A	149	PHE	0	-0.063	-0.067	3.006	-0.810	0.018	0.166	-0.200	-0.794	0.001
12	A	150	GLY	0	0.002	0.006	6.476	-0.210	-0.210	0.000	0.000	0.000	0.000
13	A	151	GLY	0	0.018	0.019	8.558	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	152	ASN	0	-0.030	-0.037	10.334	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	153	LYS	1	0.944	0.981	11.958	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	154	VAL	0	0.009	0.014	8.999	0.015	0.015	0.000	0.000	0.000	0.000
17	A	155	ILE	0	-0.044	-0.026	10.071	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	156	GLU	-1	-0.922	-0.966	9.933	-0.618	-0.618	0.000	0.000	0.000	0.000
19	A	157	LYS	1	0.873	0.954	11.608	0.264	0.264	0.000	0.000	0.000	0.000
20	A	158	VAL	0	0.047	0.027	14.183	0.048	0.048	0.000	0.000	0.000	0.000
21	A	159	LEU	0	-0.034	-0.008	16.896	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	160	ILE	0	-0.027	-0.016	18.994	0.018	0.018	0.000	0.000	0.000	0.000
23	A	161	ALA	0	-0.009	-0.011	22.164	0.000	0.000	0.000	0.000	0.000	0.000
24	A	162	ASN	0	-0.047	-0.058	25.491	0.008	0.008	0.000	0.000	0.000	0.000
25	A	163	ASN	0	-0.037	-0.039	26.697	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	164	GLY	0	0.048	0.027	27.441	0.004	0.004	0.000	0.000	0.000	0.000
27	A	165	ILE	0	0.045	0.013	25.701	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	166	ALA	0	0.018	0.032	24.688	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	167	ALA	0	0.002	-0.005	22.717	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	168	VAL	0	0.009	-0.004	21.379	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	169	LYS	1	0.755	0.844	19.654	0.065	0.065	0.000	0.000	0.000	0.000
32	A	170	CYS	0	-0.017	0.001	18.239	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	171	MET	0	-0.024	0.002	16.677	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	172	ARG	1	0.837	0.895	15.849	0.165	0.165	0.000	0.000	0.000	0.000
35	A	173	SER	0	-0.026	0.001	15.904	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	174	ILE	0	0.053	0.039	11.185	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	175	ARG	1	0.827	0.900	11.172	0.325	0.325	0.000	0.000	0.000	0.000
38	A	176	ARG	1	0.959	0.984	11.521	0.158	0.158	0.000	0.000	0.000	0.000
39	A	177	TRP	0	0.062	0.032	5.965	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	178	SER	0	0.007	0.002	6.927	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	179	TYR	0	-0.029	-0.012	6.842	-0.529	-0.529	0.000	0.000	0.000	0.000
42	A	180	GLU	-1	-0.985	-1.002	7.806	-0.331	-0.331	0.000	0.000	0.000	0.000
43	A	181	MET	0	-0.040	-0.010	2.473	-0.651	0.111	0.540	-0.212	-1.089	-0.001
44	A	182	PHE	0	-0.007	-0.011	2.414	-5.161	-3.917	3.564	-1.518	-3.291	-0.011
45	A	183	ARG	1	0.881	0.961	4.638	1.530	1.587	-0.001	-0.009	-0.047	0.000
46	A	184	ASN	0	0.037	0.006	7.961	0.504	0.504	0.000	0.000	0.000	0.000
47	A	185	GLU	-1	-0.843	-0.934	8.725	-0.583	-0.583	0.000	0.000	0.000	0.000
48	A	186	ARG	1	0.786	0.883	11.292	0.577	0.577	0.000	0.000	0.000	0.000
49	A	187	ALA	0	-0.039	-0.005	6.847	0.051	0.051	0.000	0.000	0.000	0.000
50	A	188	ILE	0	-0.008	0.011	7.441	0.068	0.068	0.000	0.000	0.000	0.000
51	A	189	ARG	1	0.922	0.955	10.757	0.643	0.643	0.000	0.000	0.000	0.000
52	A	190	PHE	0	0.028	-0.013	13.990	0.047	0.047	0.000	0.000	0.000	0.000
53	A	191	VAL	0	-0.013	-0.007	17.435	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	192	VAL	0	-0.006	-0.002	20.850	0.016	0.016	0.000	0.000	0.000	0.000
55	A	193	MET	0	0.034	0.034	23.862	0.004	0.004	0.000	0.000	0.000	0.000
56	A	194	VAL	0	0.015	-0.004	27.439	0.000	0.000	0.000	0.000	0.000	0.000
57	A	195	THR	0	0.060	0.064	30.198	0.001	0.001	0.000	0.000	0.000	0.000
58	A	196	PRO	0	0.019	0.002	33.842	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	197	GLU	-1	-0.815	-0.915	36.616	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	198	ASP	-1	-0.730	-0.852	31.553	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	199	LEU	0	-0.035	-0.018	31.680	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	200	LYS	1	0.901	0.947	33.808	0.078	0.078	0.000	0.000	0.000	0.000
63	A	201	ALA	0	-0.008	-0.003	34.851	0.001	0.001	0.000	0.000	0.000	0.000
64	A	202	ASN	0	-0.074	-0.032	32.840	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	203	ALA	0	0.017	0.024	30.091	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	204	GLU	-1	-0.702	-0.864	26.831	-0.136	-0.136	0.000	0.000	0.000	0.000
67	A	205	TYR	0	-0.045	-0.045	24.275	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	206	ILE	0	-0.014	0.000	23.865	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	207	LYS	1	0.947	0.962	24.841	0.162	0.162	0.000	0.000	0.000	0.000
70	A	208	MET	0	-0.020	0.016	20.381	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	209	ALA	0	0.034	0.033	20.033	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	210	ASP	-1	-0.833	-0.889	16.331	-0.472	-0.472	0.000	0.000	0.000	0.000
73	A	211	HIS	0	-0.006	-0.009	19.361	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	212	TYR	0	0.000	0.007	22.203	0.005	0.005	0.000	0.000	0.000	0.000
75	A	213	VAL	0	0.003	0.001	25.395	0.002	0.002	0.000	0.000	0.000	0.000
76	A	214	PRO	0	-0.028	0.000	27.928	0.005	0.005	0.000	0.000	0.000	0.000
77	A	215	VAL	0	-0.005	-0.006	30.166	0.003	0.003	0.000	0.000	0.000	0.000
78	A	216	PRO	0	0.015	-0.005	32.981	0.000	0.000	0.000	0.000	0.000	0.000
79	A	217	GLY	0	0.058	0.024	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	218	GLY	0	-0.044	-0.017	38.139	0.004	0.004	0.000	0.000	0.000	0.000
81	A	219	PRO	0	0.006	0.003	38.392	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	220	ASN	0	0.071	0.017	34.098	0.001	0.001	0.000	0.000	0.000	0.000
83	A	221	ASN	0	0.011	0.020	34.852	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	222	ASN	0	-0.033	-0.012	36.858	0.003	0.003	0.000	0.000	0.000	0.000
85	A	223	ASN	0	-0.032	-0.031	32.809	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	224	TYR	0	-0.002	-0.025	29.182	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	225	ALA	0	0.002	-0.005	29.959	0.001	0.001	0.000	0.000	0.000	0.000
88	A	226	ASN	0	-0.035	-0.002	32.511	0.004	0.004	0.000	0.000	0.000	0.000
89	A	227	VAL	0	0.050	0.008	29.882	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	228	GLU	-1	-0.849	-0.916	30.183	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	229	LEU	0	-0.019	0.003	30.845	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	230	ILE	0	-0.002	-0.011	25.705	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	231	LEU	0	-0.009	-0.003	26.242	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	232	ASP	-1	-0.879	-0.936	26.945	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	233	ILE	0	-0.012	-0.014	24.826	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	234	ALA	0	-0.015	-0.017	22.827	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	235	LYS	1	0.917	0.955	22.940	0.046	0.046	0.000	0.000	0.000	0.000
98	A	236	ARG	1	0.888	0.962	25.231	0.108	0.108	0.000	0.000	0.000	0.000
99	A	237	ILE	0	-0.103	-0.023	20.731	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	238	PRO	0	0.011	0.020	20.162	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	239	VAL	0	-0.044	-0.043	18.384	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	240	GLN	0	0.035	0.011	14.628	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	241	ALA	0	0.009	0.006	15.814	0.034	0.034	0.000	0.000	0.000	0.000
104	A	242	VAL	0	0.012	0.013	17.629	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	243	TRP	0	0.006	0.015	18.503	0.008	0.008	0.000	0.000	0.000	0.000
106	A	244	ALA	0	0.033	0.008	20.487	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	245	GLY	0	0.006	0.023	23.021	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	246	TRP	0	0.051	0.013	23.467	0.010	0.010	0.000	0.000	0.000	0.000
109	A	247	GLY	0	0.029	0.026	27.764	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	248	HIS	0	0.017	-0.009	29.226	0.005	0.005	0.000	0.000	0.000	0.000
111	A	249	ALA	0	0.018	0.017	29.203	0.005	0.005	0.000	0.000	0.000	0.000
112	A	250	SER	0	-0.087	-0.059	26.875	0.006	0.006	0.000	0.000	0.000	0.000
113	A	251	GLU	-1	-0.805	-0.879	27.768	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	252	ASN	0	0.003	0.011	30.337	0.007	0.007	0.000	0.000	0.000	0.000
115	A	253	PRO	0	0.098	0.022	30.053	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	254	LYS	1	0.896	0.947	30.148	0.029	0.029	0.000	0.000	0.000	0.000
117	A	255	LEU	0	-0.015	-0.008	25.944	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	256	PRO	0	0.025	0.010	24.688	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	257	GLU	-1	-0.926	-0.956	25.826	0.008	0.008	0.000	0.000	0.000	0.000
120	A	258	LEU	0	-0.007	-0.023	28.255	0.001	0.001	0.000	0.000	0.000	0.000
121	A	259	LEU	0	-0.037	-0.004	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	260	LEU	0	0.040	0.033	22.874	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	261	LYS	1	0.897	0.947	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	262	ASN	0	-0.066	-0.044	25.637	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	263	GLY	0	0.022	0.032	22.252	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	264	ILE	0	-0.102	-0.056	19.936	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	265	ALA	0	0.042	0.018	16.853	0.013	0.013	0.000	0.000	0.000	0.000
128	A	266	PHE	0	0.010	-0.012	18.901	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	267	MET	0	-0.067	-0.021	15.002	0.006	0.006	0.000	0.000	0.000	0.000
130	A	268	GLY	0	0.001	-0.020	18.682	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	269	PRO	0	0.013	0.028	21.657	0.008	0.008	0.000	0.000	0.000	0.000
132	A	270	PRO	0	0.021	0.004	23.362	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	271	SER	0	-0.026	-0.028	25.290	0.000	0.000	0.000	0.000	0.000	0.000
134	A	272	GLN	0	0.011	-0.010	28.813	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	273	ALA	0	0.049	0.023	27.151	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	274	MET	0	-0.040	-0.006	26.585	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	275	TRP	0	0.036	0.024	29.708	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	276	ALA	0	0.030	0.009	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	277	LEU	0	-0.042	-0.027	29.578	0.002	0.002	0.000	0.000	0.000	0.000
140	A	278	GLY	0	0.006	0.017	32.625	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	279	ASP	-1	-0.770	-0.892	33.176	0.009	0.009	0.000	0.000	0.000	0.000
142	A	280	LYS	1	0.924	0.964	36.813	0.000	0.000	0.000	0.000	0.000	0.000
143	A	281	ILE	0	-0.005	0.018	39.068	0.003	0.003	0.000	0.000	0.000	0.000
144	A	282	ALA	0	0.004	-0.007	37.796	0.003	0.003	0.000	0.000	0.000	0.000
145	A	283	SER	0	0.011	0.011	35.618	0.004	0.004	0.000	0.000	0.000	0.000
146	A	284	SER	0	0.019	0.011	37.145	0.004	0.004	0.000	0.000	0.000	0.000
147	A	285	ILE	0	-0.028	-0.001	40.272	0.002	0.002	0.000	0.000	0.000	0.000
148	A	286	VAL	0	-0.004	0.012	34.660	0.003	0.003	0.000	0.000	0.000	0.000
149	A	287	ALA	0	0.047	0.010	37.419	0.004	0.004	0.000	0.000	0.000	0.000
150	A	288	GLN	0	0.048	0.044	38.303	0.001	0.001	0.000	0.000	0.000	0.000
151	A	289	THR	0	-0.084	-0.062	39.156	0.001	0.001	0.000	0.000	0.000	0.000
152	A	290	ALA	0	-0.033	-0.012	36.422	0.003	0.003	0.000	0.000	0.000	0.000
153	A	291	GLY	0	-0.032	-0.001	38.399	0.004	0.004	0.000	0.000	0.000	0.000
154	A	292	ILE	0	-0.034	0.001	35.686	0.001	0.001	0.000	0.000	0.000	0.000
155	A	293	PRO	0	-0.007	0.000	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	294	THR	0	0.012	-0.009	41.474	0.000	0.000	0.000	0.000	0.000	0.000
157	A	295	LEU	0	-0.002	-0.007	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	296	PRO	0	-0.009	-0.002	46.695	0.000	0.000	0.000	0.000	0.000	0.000
159	A	297	TRP	0	-0.047	-0.056	43.860	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	298	SER	0	0.047	-0.012	48.628	0.001	0.001	0.000	0.000	0.000	0.000
161	A	299	GLY	0	0.060	0.036	46.894	0.000	0.000	0.000	0.000	0.000	0.000
162	A	300	SER	0	-0.004	0.009	46.912	0.002	0.002	0.000	0.000	0.000	0.000
163	A	301	GLY	0	0.003	0.006	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	302	LEU	0	-0.039	0.000	45.812	0.002	0.002	0.000	0.000	0.000	0.000
165	A	303	ARG	1	0.926	0.957	43.319	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	304	VAL	0	-0.003	0.010	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	315	ILE	0	-0.028	-0.026	27.459	0.001	0.001	0.000	0.000	0.000	0.000
168	A	316	LEU	0	-0.025	-0.001	32.115	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	317	ASN	0	0.013	-0.014	34.129	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	318	VAL	0	0.007	0.017	36.883	0.000	0.000	0.000	0.000	0.000	0.000
171	A	319	PRO	0	-0.007	0.008	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	320	GLN	0	0.069	0.005	42.484	0.001	0.001	0.000	0.000	0.000	0.000
173	A	321	GLU	-1	-0.882	-0.929	44.447	0.019	0.019	0.000	0.000	0.000	0.000
174	A	322	LEU	0	0.004	0.000	43.359	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	323	TYR	0	-0.032	-0.026	41.000	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	324	GLU	-1	-0.903	-0.949	44.707	0.010	0.010	0.000	0.000	0.000	0.000
177	A	325	LYS	1	0.801	0.908	47.985	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	326	GLY	0	0.059	0.031	46.517	0.000	0.000	0.000	0.000	0.000	0.000
179	A	327	TYR	0	-0.115	-0.042	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	328	VAL	0	-0.017	-0.008	48.097	0.000	0.000	0.000	0.000	0.000	0.000
181	A	329	LYS	1	0.868	0.942	51.120	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	330	ASP	-1	-0.863	-0.943	52.120	0.003	0.003	0.000	0.000	0.000	0.000
183	A	331	VAL	0	0.003	-0.004	54.665	0.001	0.001	0.000	0.000	0.000	0.000
184	A	332	ASP	-1	-0.910	-0.955	56.429	0.003	0.003	0.000	0.000	0.000	0.000
185	A	333	ASP	-1	-0.837	-0.924	54.855	0.009	0.009	0.000	0.000	0.000	0.000
186	A	334	GLY	0	-0.015	-0.022	54.001	0.001	0.001	0.000	0.000	0.000	0.000
187	A	335	LEU	0	-0.047	-0.033	54.867	0.001	0.001	0.000	0.000	0.000	0.000
188	A	336	GLN	0	0.022	0.019	57.944	0.001	0.001	0.000	0.000	0.000	0.000
189	A	337	ALA	0	0.034	0.024	53.002	0.001	0.001	0.000	0.000	0.000	0.000
190	A	338	ALA	0	-0.077	-0.058	54.894	0.001	0.001	0.000	0.000	0.000	0.000
191	A	339	GLU	-1	-0.991	-0.988	55.778	0.010	0.010	0.000	0.000	0.000	0.000
192	A	340	GLU	-1	-0.939	-0.953	55.588	0.017	0.017	0.000	0.000	0.000	0.000
193	A	341	VAL	0	-0.124	-0.053	51.557	0.001	0.001	0.000	0.000	0.000	0.000
194	A	342	GLY	0	0.020	0.024	54.798	0.001	0.001	0.000	0.000	0.000	0.000
195	A	343	TYR	0	-0.030	-0.012	55.526	0.000	0.000	0.000	0.000	0.000	0.000
196	A	344	PRO	0	-0.081	-0.047	54.205	0.000	0.000	0.000	0.000	0.000	0.000
197	A	345	VAL	0	0.057	0.023	52.113	0.001	0.001	0.000	0.000	0.000	0.000
198	A	346	MET	0	-0.056	-0.017	46.415	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	347	ILE	0	0.027	0.037	49.113	0.001	0.001	0.000	0.000	0.000	0.000
200	A	348	LYS	1	0.886	0.925	41.412	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	349	ALA	0	0.063	0.032	43.269	0.001	0.001	0.000	0.000	0.000	0.000
202	A	350	SER	0	-0.066	-0.046	40.757	0.000	0.000	0.000	0.000	0.000	0.000
203	A	351	GLU	-1	-0.872	-0.943	38.136	0.000	0.000	0.000	0.000	0.000	0.000
204	A	352	GLY	0	-0.048	-0.009	38.034	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	353	GLY	0	0.062	0.026	35.887	0.003	0.003	0.000	0.000	0.000	0.000
206	A	354	GLY	0	-0.048	-0.042	35.740	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	355	GLY	0	-0.004	-0.007	36.787	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	356	LYS	1	0.918	0.969	39.913	0.023	0.023	0.000	0.000	0.000	0.000
209	A	357	GLY	0	0.035	0.016	41.793	0.002	0.002	0.000	0.000	0.000	0.000
210	A	358	ILE	0	-0.016	0.001	41.461	0.003	0.003	0.000	0.000	0.000	0.000
211	A	359	ARG	1	0.782	0.876	45.867	0.008	0.008	0.000	0.000	0.000	0.000
212	A	360	LYS	1	0.970	0.984	49.551	0.000	0.000	0.000	0.000	0.000	0.000
213	A	361	VAL	0	0.002	0.003	51.480	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	362	ASN	0	-0.020	-0.027	54.765	0.001	0.001	0.000	0.000	0.000	0.000
215	A	363	ASN	0	0.034	0.014	57.777	0.001	0.001	0.000	0.000	0.000	0.000
216	A	364	ALA	0	0.069	0.024	59.644	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	365	ASP	-1	-0.909	-0.940	61.150	0.001	0.001	0.000	0.000	0.000	0.000
218	A	366	ASP	-1	-0.912	-0.960	58.501	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	367	PHE	0	-0.033	-0.019	53.795	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	368	PRO	0	0.061	0.027	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	369	ASN	0	0.000	-0.004	56.657	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	370	LEU	0	-0.008	0.001	53.332	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	371	PHE	0	0.016	0.009	51.873	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	372	ARG	1	0.943	0.972	51.854	0.005	0.005	0.000	0.000	0.000	0.000
225	A	373	GLN	0	-0.018	-0.021	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	374	VAL	0	-0.004	0.005	46.549	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	375	GLN	0	0.007	0.003	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	376	ALA	0	-0.033	-0.015	48.002	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	377	GLU	-1	-0.831	-0.896	44.915	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	378	VAL	0	-0.054	-0.025	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	379	PRO	0	-0.012	-0.005	43.982	0.002	0.002	0.000	0.000	0.000	0.000
232	A	380	GLY	0	-0.032	-0.017	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	381	SER	0	0.035	0.034	42.194	0.002	0.002	0.000	0.000	0.000	0.000
234	A	382	PRO	0	-0.037	0.002	42.427	0.000	0.000	0.000	0.000	0.000	0.000
235	A	383	ILE	0	0.019	-0.005	44.718	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	384	PHE	0	0.053	0.030	42.483	0.002	0.002	0.000	0.000	0.000	0.000
237	A	385	VAL	0	0.008	0.006	47.563	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	386	MET	0	0.003	0.007	44.251	0.002	0.002	0.000	0.000	0.000	0.000
239	A	387	ARG	1	1.012	1.012	48.796	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	388	LEU	0	-0.081	-0.037	48.727	0.000	0.000	0.000	0.000	0.000	0.000
241	A	389	ALA	0	-0.009	-0.018	46.971	0.000	0.000	0.000	0.000	0.000	0.000
242	A	390	LYS	1	0.847	0.938	48.799	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	391	GLN	0	-0.007	-0.017	48.097	0.001	0.001	0.000	0.000	0.000	0.000
244	A	392	SER	0	-0.020	0.002	44.359	0.001	0.001	0.000	0.000	0.000	0.000
245	A	393	ARG	1	0.802	0.868	40.317	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	394	HIS	0	-0.002	-0.007	36.662	0.000	0.000	0.000	0.000	0.000	0.000
247	A	395	LEU	0	-0.040	-0.021	35.436	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	396	GLU	-1	-0.766	-0.876	31.132	0.012	0.012	0.000	0.000	0.000	0.000
249	A	397	VAL	0	0.034	0.016	28.487	0.003	0.003	0.000	0.000	0.000	0.000
250	A	398	GLN	0	-0.056	-0.005	23.649	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	399	ILE	0	0.006	0.002	24.367	0.013	0.013	0.000	0.000	0.000	0.000
252	A	400	LEU	0	-0.005	-0.013	16.856	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	401	ALA	0	0.037	0.028	20.787	0.016	0.016	0.000	0.000	0.000	0.000
254	A	402	ASP	-1	-0.700	-0.841	16.583	0.261	0.261	0.000	0.000	0.000	0.000
255	A	403	GLN	0	-0.046	-0.037	16.495	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	404	TYR	0	-0.110	-0.096	14.051	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	405	GLY	0	0.029	0.035	20.313	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	406	ASN	0	-0.070	-0.039	18.405	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	407	ALA	0	0.000	-0.016	21.055	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	408	ILE	0	-0.002	0.011	19.609	0.003	0.003	0.000	0.000	0.000	0.000
261	A	409	SER	0	0.056	0.019	23.552	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	410	LEU	0	-0.061	-0.039	20.156	0.011	0.011	0.000	0.000	0.000	0.000
263	A	411	PHE	0	0.070	0.032	24.132	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	412	GLY	0	0.022	-0.009	27.750	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	413	ARG	1	0.790	0.882	26.116	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	414	ASP	-1	-0.775	-0.848	31.748	0.019	0.019	0.000	0.000	0.000	0.000
267	A	415	CYS	0	0.026	0.032	34.633	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	416	SER	0	-0.010	-0.044	36.537	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	417	VAL	0	-0.008	0.013	39.758	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	418	GLN	0	-0.020	-0.014	39.271	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	419	ARG	1	0.928	0.968	42.202	0.017	0.017	0.000	0.000	0.000	0.000
272	A	420	ARG	1	0.907	0.940	43.847	0.013	0.013	0.000	0.000	0.000	0.000
273	A	421	HIS	0	0.034	0.014	42.277	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	422	GLN	0	-0.025	0.019	39.227	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	423	LYS	1	0.901	0.940	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	424	ILE	0	-0.095	-0.052	37.257	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	425	ILE	0	-0.012	-0.009	36.705	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	426	GLU	-1	-0.861	-0.942	32.069	0.004	0.004	0.000	0.000	0.000	0.000
279	A	427	GLU	-1	-0.815	-0.892	33.129	0.009	0.009	0.000	0.000	0.000	0.000
280	A	428	ALA	0	0.017	0.025	28.571	0.004	0.004	0.000	0.000	0.000	0.000
281	A	429	PRO	0	0.061	0.031	29.977	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	430	ALA	0	-0.002	-0.004	31.196	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	431	THR	0	-0.024	-0.034	34.400	0.002	0.002	0.000	0.000	0.000	0.000
284	A	432	ILE	0	-0.043	-0.002	36.737	0.001	0.001	0.000	0.000	0.000	0.000
285	A	433	ALA	0	0.010	0.015	37.510	0.000	0.000	0.000	0.000	0.000	0.000
286	A	434	THR	0	0.003	0.006	38.893	0.001	0.001	0.000	0.000	0.000	0.000
287	A	435	PRO	0	0.042	0.005	36.349	0.001	0.001	0.000	0.000	0.000	0.000
288	A	436	ALA	0	0.064	0.038	36.258	0.003	0.003	0.000	0.000	0.000	0.000
289	A	437	VAL	0	-0.026	-0.011	37.953	0.002	0.002	0.000	0.000	0.000	0.000
290	A	438	PHE	0	0.012	-0.010	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	439	GLU	-1	-0.881	-0.924	32.647	0.096	0.096	0.000	0.000	0.000	0.000
292	A	440	HIS	0	0.035	0.014	33.573	0.006	0.006	0.000	0.000	0.000	0.000
293	A	441	MET	0	-0.048	-0.008	34.974	0.000	0.000	0.000	0.000	0.000	0.000
294	A	442	GLU	-1	-0.850	-0.946	29.928	0.088	0.088	0.000	0.000	0.000	0.000
295	A	443	GLN	0	0.031	0.013	30.384	0.000	0.000	0.000	0.000	0.000	0.000
296	A	444	CYS	0	-0.072	-0.027	32.061	0.001	0.001	0.000	0.000	0.000	0.000
297	A	445	ALA	0	-0.008	-0.003	30.111	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	446	VAL	0	0.053	0.018	26.552	0.000	0.000	0.000	0.000	0.000	0.000
299	A	447	LYS	1	0.853	0.928	28.788	-0.071	-0.071	0.000	0.000	0.000	0.000
300	A	448	LEU	0	0.014	0.003	31.374	0.001	0.001	0.000	0.000	0.000	0.000
301	A	449	ALA	0	0.013	0.007	26.580	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	450	LYS	1	0.879	0.935	25.602	-0.149	-0.149	0.000	0.000	0.000	0.000
303	A	451	MET	0	-0.050	-0.014	28.258	0.000	0.000	0.000	0.000	0.000	0.000
304	A	452	VAL	0	-0.004	0.008	30.441	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	453	GLY	0	-0.005	0.014	26.801	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	454	TYR	0	-0.074	-0.080	23.891	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	455	VAL	0	-0.012	-0.006	19.437	0.012	0.012	0.000	0.000	0.000	0.000
308	A	456	SER	0	0.000	-0.004	18.613	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	457	ALA	0	0.011	0.008	20.096	0.011	0.011	0.000	0.000	0.000	0.000
310	A	458	GLY	0	0.014	0.042	21.997	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	459	THR	0	-0.018	0.006	25.791	0.007	0.007	0.000	0.000	0.000	0.000
312	A	460	VAL	0	-0.007	0.013	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	461	GLU	-1	-0.844	-0.919	31.655	0.013	0.013	0.000	0.000	0.000	0.000
314	A	462	TYR	0	-0.005	-0.033	33.606	0.000	0.000	0.000	0.000	0.000	0.000
315	A	463	LEU	0	-0.016	-0.004	37.771	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	464	TYR	0	0.047	0.013	40.031	0.004	0.004	0.000	0.000	0.000	0.000
317	A	465	SER	0	-0.029	-0.027	42.035	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	466	GLN	0	0.061	0.006	45.006	0.003	0.003	0.000	0.000	0.000	0.000
319	A	467	ASP	-1	-0.911	-0.939	47.016	0.027	0.027	0.000	0.000	0.000	0.000
320	A	468	GLY	0	0.036	0.020	44.279	0.002	0.002	0.000	0.000	0.000	0.000
321	A	469	SER	0	-0.028	-0.007	43.739	0.002	0.002	0.000	0.000	0.000	0.000
322	A	470	PHE	0	-0.006	-0.014	38.519	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	471	TYR	0	-0.038	-0.019	41.390	0.000	0.000	0.000	0.000	0.000	0.000
324	A	472	PHE	0	0.018	0.014	34.463	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	473	LEU	0	-0.067	-0.033	37.910	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	474	GLU	-1	-0.935	-0.983	35.200	0.007	0.007	0.000	0.000	0.000	0.000
327	A	475	LEU	0	0.033	0.021	28.806	0.004	0.004	0.000	0.000	0.000	0.000
328	A	476	ASN	0	0.021	0.008	29.615	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	477	PRO	0	-0.016	-0.002	27.835	0.005	0.005	0.000	0.000	0.000	0.000
330	A	478	ARG	1	0.811	0.882	24.968	0.008	0.008	0.000	0.000	0.000	0.000
331	A	479	LEU	0	0.009	0.011	20.387	0.004	0.004	0.000	0.000	0.000	0.000
332	A	480	GLN	0	0.016	0.007	24.550	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	481	VAL	0	-0.016	-0.002	26.163	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	482	GLU	-1	-0.836	-0.939	27.418	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	483	HIS	0	-0.009	-0.005	21.568	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	484	PRO	0	0.013	-0.009	23.241	0.008	0.008	0.000	0.000	0.000	0.000
337	A	485	CYS	0	-0.023	-0.007	24.313	0.002	0.002	0.000	0.000	0.000	0.000
338	A	486	THR	0	0.087	0.046	22.873	0.002	0.002	0.000	0.000	0.000	0.000
339	A	487	GLU	-1	-0.802	-0.865	19.012	-0.043	-0.043	0.000	0.000	0.000	0.000
340	A	488	MET	0	-0.058	-0.023	20.852	0.007	0.007	0.000	0.000	0.000	0.000
341	A	489	VAL	0	-0.003	0.021	23.311	0.004	0.004	0.000	0.000	0.000	0.000
342	A	490	ALA	0	0.018	0.009	21.646	0.012	0.012	0.000	0.000	0.000	0.000
343	A	491	ASP	-1	-0.892	-0.911	18.204	0.083	0.083	0.000	0.000	0.000	0.000
344	A	492	VAL	0	-0.014	-0.003	16.362	0.027	0.027	0.000	0.000	0.000	0.000
345	A	493	ASN	0	-0.046	-0.030	13.885	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	494	LEU	0	0.049	-0.001	15.179	0.017	0.017	0.000	0.000	0.000	0.000
347	A	495	PRO	0	-0.030	-0.020	16.251	0.010	0.010	0.000	0.000	0.000	0.000
348	A	496	ALA	0	0.027	0.014	11.029	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	497	ALA	0	0.036	0.033	11.772	0.038	0.038	0.000	0.000	0.000	0.000
350	A	498	GLN	0	0.020	0.005	13.750	0.006	0.006	0.000	0.000	0.000	0.000
351	A	499	LEU	0	0.001	-0.001	9.542	0.003	0.003	0.000	0.000	0.000	0.000
352	A	500	GLN	0	0.010	-0.035	8.071	0.151	0.151	0.000	0.000	0.000	0.000
353	A	501	ILE	0	-0.001	0.012	10.680	0.044	0.044	0.000	0.000	0.000	0.000
354	A	502	ALA	0	-0.009	0.006	14.046	0.008	0.008	0.000	0.000	0.000	0.000
355	A	503	MET	0	-0.092	-0.024	7.129	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	504	GLY	0	0.064	0.032	11.577	0.052	0.052	0.000	0.000	0.000	0.000
357	A	505	ILE	0	-0.049	0.021	7.460	0.051	0.051	0.000	0.000	0.000	0.000
358	A	506	PRO	0	0.003	0.006	11.463	-0.064	-0.064	0.000	0.000	0.000	0.000
359	A	507	LEU	0	0.038	0.001	13.070	0.065	0.065	0.000	0.000	0.000	0.000
360	A	508	TYR	0	0.023	0.016	14.277	0.042	0.042	0.000	0.000	0.000	0.000
361	A	509	ARG	1	0.831	0.937	7.576	-1.233	-1.233	0.000	0.000	0.000	0.000
362	A	510	ILE	0	-0.005	0.014	9.528	0.153	0.153	0.000	0.000	0.000	0.000
363	A	511	LYS	1	0.942	0.975	9.230	-0.417	-0.417	0.000	0.000	0.000	0.000
364	A	512	ASP	-1	-0.830	-0.926	11.253	0.122	0.122	0.000	0.000	0.000	0.000
365	A	513	ILE	0	0.031	0.010	14.217	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	514	ARG	1	0.791	0.869	12.233	-0.685	-0.685	0.000	0.000	0.000	0.000
367	A	515	MET	0	-0.021	-0.012	14.252	0.002	0.002	0.000	0.000	0.000	0.000
368	A	516	MET	0	-0.020	0.018	17.071	-0.024	-0.024	0.000	0.000	0.000	0.000
369	A	517	TYR	0	0.012	-0.009	19.347	-0.022	-0.022	0.000	0.000	0.000	0.000
370	A	518	GLY	0	0.021	0.025	20.492	0.002	0.002	0.000	0.000	0.000	0.000
371	A	519	VAL	0	-0.015	0.007	16.369	0.012	0.012	0.000	0.000	0.000	0.000
372	A	520	SER	0	-0.012	-0.014	14.285	0.019	0.019	0.000	0.000	0.000	0.000
373	A	521	PRO	0	0.041	0.005	11.838	0.048	0.048	0.000	0.000	0.000	0.000
374	A	522	TRP	0	-0.010	-0.024	6.075	0.214	0.214	0.000	0.000	0.000	0.000
375	A	523	GLY	0	-0.040	-0.002	9.304	0.218	0.218	0.000	0.000	0.000	0.000
376	A	524	ASP	-1	-0.957	-0.991	10.904	0.974	0.974	0.000	0.000	0.000	0.000
377	A	525	SER	0	0.020	0.007	12.474	-0.065	-0.065	0.000	0.000	0.000	0.000
378	A	526	PRO	0	0.016	0.017	16.260	0.009	0.009	0.000	0.000	0.000	0.000
379	A	527	ILE	0	-0.021	-0.006	16.806	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	528	ASP	-1	-0.849	-0.913	20.050	0.195	0.195	0.000	0.000	0.000	0.000
381	A	529	PHE	0	-0.032	-0.058	17.971	0.003	0.003	0.000	0.000	0.000	0.000
382	A	530	GLU	-1	-0.897	-0.946	23.964	0.145	0.145	0.000	0.000	0.000	0.000
383	A	531	ASP	-1	-0.895	-0.944	27.208	0.163	0.163	0.000	0.000	0.000	0.000
384	A	532	SER	0	-0.119	-0.051	24.380	0.002	0.002	0.000	0.000	0.000	0.000
385	A	533	ALA	0	0.033	0.009	26.069	0.003	0.003	0.000	0.000	0.000	0.000
386	A	534	HIS	0	-0.002	0.000	28.248	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	535	VAL	0	-0.072	-0.021	24.083	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	536	PRO	0	-0.022	0.005	23.527	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	537	CYS	0	0.007	-0.016	25.184	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	538	PRO	0	-0.044	-0.011	25.685	0.003	0.003	0.000	0.000	0.000	0.000
391	A	539	ARG	1	0.856	0.925	22.339	-0.042	-0.042	0.000	0.000	0.000	0.000
392	A	540	GLY	0	0.002	0.006	26.261	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	541	HIS	0	-0.046	-0.033	29.372	0.008	0.008	0.000	0.000	0.000	0.000
394	A	542	VAL	0	-0.008	-0.008	27.100	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	543	ILE	0	-0.013	0.010	30.513	0.004	0.004	0.000	0.000	0.000	0.000
396	A	544	ALA	0	0.012	-0.002	30.897	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	545	ALA	0	-0.007	-0.012	32.793	0.004	0.004	0.000	0.000	0.000	0.000
398	A	546	ARG	1	0.877	0.943	35.114	0.025	0.025	0.000	0.000	0.000	0.000
399	A	547	ILE	0	-0.019	-0.011	34.883	0.002	0.002	0.000	0.000	0.000	0.000
400	A	548	THR	0	0.037	0.013	37.817	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	561	GLY	0	0.007	0.009	32.866	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	562	THR	0	-0.153	-0.102	30.889	0.005	0.005	0.000	0.000	0.000	0.000
403	A	563	VAL	0	-0.022	-0.021	27.433	0.008	0.008	0.000	0.000	0.000	0.000
404	A	564	GLN	0	0.004	0.013	29.920	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	565	GLU	-1	-0.810	-0.904	24.693	-0.145	-0.145	0.000	0.000	0.000	0.000
406	A	566	LEU	0	-0.076	-0.026	28.975	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	567	ASN	0	-0.009	-0.007	28.759	0.005	0.005	0.000	0.000	0.000	0.000
408	A	568	PHE	0	-0.015	-0.012	30.601	0.004	0.004	0.000	0.000	0.000	0.000
409	A	569	ARG	1	0.826	0.887	32.067	0.069	0.069	0.000	0.000	0.000	0.000
410	A	570	SER	0	-0.012	-0.009	34.498	0.003	0.003	0.000	0.000	0.000	0.000
411	A	571	ASN	0	-0.034	-0.029	32.501	0.006	0.006	0.000	0.000	0.000	0.000
412	A	572	LYS	1	0.973	1.004	27.871	0.022	0.022	0.000	0.000	0.000	0.000
413	A	573	ASN	0	-0.013	0.002	27.578	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	574	VAL	0	-0.013	0.005	29.062	0.005	0.005	0.000	0.000	0.000	0.000
415	A	575	TRP	0	-0.040	-0.012	24.672	-0.016	-0.016	0.000	0.000	0.000	0.000
416	A	576	GLY	0	0.068	0.021	28.938	0.010	0.010	0.000	0.000	0.000	0.000
417	A	577	TYR	0	-0.040	-0.011	28.240	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	578	PHE	0	0.056	0.017	30.342	0.009	0.009	0.000	0.000	0.000	0.000
419	A	579	SER	0	0.013	0.014	31.804	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	580	VAL	0	-0.027	-0.009	33.458	0.006	0.006	0.000	0.000	0.000	0.000
421	A	593	GLN	0	-0.046	-0.031	37.228	0.002	0.002	0.000	0.000	0.000	0.000
422	A	594	PHE	0	-0.020	-0.019	33.570	0.005	0.005	0.000	0.000	0.000	0.000
423	A	595	GLY	0	0.035	0.019	33.180	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	596	HIS	0	0.019	0.022	30.715	0.002	0.002	0.000	0.000	0.000	0.000
425	A	597	CYS	0	-0.040	-0.006	31.369	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	598	PHE	0	0.007	-0.013	28.178	0.006	0.006	0.000	0.000	0.000	0.000
427	A	599	SER	0	-0.039	-0.035	29.941	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	600	TRP	0	0.015	-0.007	26.710	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	601	GLY	0	0.031	-0.005	29.598	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	602	GLU	-1	-0.903	-0.952	30.152	0.032	0.032	0.000	0.000	0.000	0.000
431	A	603	ASN	0	-0.010	-0.017	31.904	0.004	0.004	0.000	0.000	0.000	0.000
432	A	604	ARG	1	0.831	0.901	34.387	-0.017	-0.017	0.000	0.000	0.000	0.000
433	A	605	GLU	-1	-0.865	-0.940	36.265	0.007	0.007	0.000	0.000	0.000	0.000
434	A	606	GLU	-1	-0.879	-0.910	33.887	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	607	ALA	0	0.012	0.009	33.086	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	608	ILE	0	0.010	0.008	34.626	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	609	SER	0	-0.025	-0.024	37.951	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	610	ASN	0	-0.031	-0.032	32.956	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	611	MET	0	-0.014	0.006	33.609	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	612	VAL	0	0.014	0.011	36.529	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	613	VAL	0	-0.004	0.004	37.435	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	614	ALA	0	0.018	0.016	35.185	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	615	LEU	0	0.010	-0.011	37.079	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	616	LYS	1	0.875	0.942	39.439	0.018	0.018	0.000	0.000	0.000	0.000
445	A	617	GLU	-1	-0.777	-0.878	36.675	-0.064	-0.064	0.000	0.000	0.000	0.000
446	A	618	LEU	0	-0.073	-0.051	36.139	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	619	SER	0	0.031	0.030	39.498	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	620	ILE	0	-0.064	-0.018	42.066	0.001	0.001	0.000	0.000	0.000	0.000
449	A	621	ARG	1	0.898	0.966	35.001	0.066	0.066	0.000	0.000	0.000	0.000
450	A	622	GLY	0	-0.001	-0.005	42.806	0.003	0.003	0.000	0.000	0.000	0.000
451	A	623	ASP	-1	-0.930	-0.974	41.504	-0.050	-0.050	0.000	0.000	0.000	0.000
452	A	624	PHE	0	-0.047	-0.026	37.335	0.001	0.001	0.000	0.000	0.000	0.000
453	A	625	ARG	1	0.947	0.982	42.559	0.037	0.037	0.000	0.000	0.000	0.000
454	A	626	THR	0	0.035	-0.003	46.025	0.002	0.002	0.000	0.000	0.000	0.000
455	A	627	THR	0	-0.068	-0.033	41.893	0.003	0.003	0.000	0.000	0.000	0.000
456	A	628	VAL	0	0.046	0.021	40.634	0.002	0.002	0.000	0.000	0.000	0.000
457	A	629	GLU	-1	-0.834	-0.907	43.017	-0.026	-0.026	0.000	0.000	0.000	0.000
458	A	630	TYR	0	-0.011	-0.015	42.942	0.003	0.003	0.000	0.000	0.000	0.000
459	A	631	LEU	0	-0.007	-0.006	39.428	0.003	0.003	0.000	0.000	0.000	0.000
460	A	632	ILE	0	0.041	0.027	42.537	0.003	0.003	0.000	0.000	0.000	0.000
461	A	633	LYS	1	0.962	0.987	44.097	0.013	0.013	0.000	0.000	0.000	0.000
462	A	634	LEU	0	-0.085	-0.052	44.062	0.002	0.002	0.000	0.000	0.000	0.000
463	A	635	LEU	0	0.006	0.001	39.049	0.002	0.002	0.000	0.000	0.000	0.000
464	A	636	GLU	-1	-0.810	-0.894	43.101	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	637	THR	0	-0.106	-0.053	45.989	0.002	0.002	0.000	0.000	0.000	0.000
466	A	638	GLU	-1	-0.755	-0.874	46.896	0.009	0.009	0.000	0.000	0.000	0.000
467	A	639	SER	0	-0.009	-0.010	47.793	0.001	0.001	0.000	0.000	0.000	0.000
468	A	640	PHE	0	0.047	0.036	38.820	0.002	0.002	0.000	0.000	0.000	0.000
469	A	641	GLN	0	0.023	0.015	42.997	0.000	0.000	0.000	0.000	0.000	0.000
470	A	642	MET	0	-0.041	-0.023	43.652	0.003	0.003	0.000	0.000	0.000	0.000
471	A	643	ASN	0	0.034	0.045	39.530	0.000	0.000	0.000	0.000	0.000	0.000
472	A	644	ARG	1	0.793	0.885	43.454	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	645	ILE	0	-0.020	-0.003	41.412	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	646	ASP	-1	-0.826	-0.948	44.614	0.010	0.010	0.000	0.000	0.000	0.000
475	A	647	THR	0	0.018	-0.004	42.881	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	648	GLY	0	-0.030	-0.002	44.749	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	649	TRP	0	-0.049	-0.024	44.029	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	650	LEU	0	0.046	0.001	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	651	ASP	-1	-0.878	-0.942	47.450	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	652	ARG	1	0.881	0.960	49.660	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	653	LEU	0	-0.077	-0.023	47.944	0.000	0.000	0.000	0.000	0.000	0.000
482	A	654	ILE	0	-0.059	-0.013	48.811	-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)