FMO DATABASE

FMODB ID: G5ZQ1

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	OptAll
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	-9611588.513713
FMO2-HF: Nuclear repulsion	9421760.433779
FMO2-HF: Total energy	-189828.079934
FMO2-MP2: Total energy	-190377.427482

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.
-14.57	-2.36	7.378	-6.28	-13.308	-0.027

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 : -0.001 / q_NPA : 0.001

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	-0.034	-0.044	2.971	-1.148	1.972	0.017	-1.624	-1.513	0.003
4	A	142	PRO	0	0.044	0.008	3.207	-0.861	0.149	0.074	-0.466	-0.617	-0.004
5	A	143	ALA	0	0.029	0.022	5.721	0.402	0.402	0.000	0.000	0.000	0.000
6	A	144	GLU	-1	-0.782	-0.848	2.374	-5.132	-2.670	2.043	-1.826	-2.679	-0.014
7	A	145	PHE	0	0.011	0.006	2.247	-1.551	0.591	2.654	-1.458	-3.339	-0.002
8	A	146	VAL	0	0.018	0.005	3.183	0.924	0.303	0.051	0.900	-0.330	-0.001
9	A	147	THR	0	-0.037	-0.024	5.776	0.022	0.022	0.000	0.000	0.000	0.000
10	A	148	ARG	1	0.764	0.870	2.804	-3.026	-2.334	0.216	-0.188	-0.719	0.000
11	A	149	PHE	0	-0.012	-0.027	3.548	-0.623	-0.102	0.018	-0.110	-0.429	0.001
12	A	150	GLY	0	0.008	0.020	6.724	-0.188	-0.188	0.000	0.000	0.000	0.000
13	A	151	GLY	0	-0.011	0.004	9.019	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	152	ASN	0	-0.014	-0.020	10.869	0.009	0.009	0.000	0.000	0.000	0.000
15	A	153	LYS	1	0.862	0.949	12.459	0.014	0.014	0.000	0.000	0.000	0.000
16	A	154	VAL	0	0.027	0.014	9.326	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	155	ILE	0	-0.046	-0.035	10.401	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	156	GLU	-1	-0.853	-0.921	9.642	-0.637	-0.637	0.000	0.000	0.000	0.000
19	A	157	LYS	1	0.814	0.913	11.770	0.246	0.246	0.000	0.000	0.000	0.000
20	A	158	VAL	0	0.032	0.020	14.454	0.050	0.050	0.000	0.000	0.000	0.000
21	A	159	LEU	0	-0.029	-0.007	17.197	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	160	ILE	0	-0.023	-0.008	19.742	0.017	0.017	0.000	0.000	0.000	0.000
23	A	161	ALA	0	0.007	-0.002	22.702	0.001	0.001	0.000	0.000	0.000	0.000
24	A	162	ASN	0	-0.053	-0.053	25.636	0.009	0.009	0.000	0.000	0.000	0.000
25	A	163	ASN	0	0.002	-0.009	26.561	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	164	GLY	0	0.054	0.025	27.525	0.003	0.003	0.000	0.000	0.000	0.000
27	A	165	ILE	0	0.040	0.005	25.816	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	166	ALA	0	0.012	0.027	24.903	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	167	ALA	0	-0.001	-0.007	22.765	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	168	VAL	0	-0.001	-0.003	21.361	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	169	LYS	1	0.771	0.862	19.404	0.089	0.089	0.000	0.000	0.000	0.000
32	A	170	CYS	0	-0.021	-0.004	18.695	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	171	MET	0	0.003	0.011	16.842	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	172	ARG	1	0.838	0.884	15.825	0.176	0.176	0.000	0.000	0.000	0.000
35	A	173	SER	0	0.012	0.011	15.773	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	174	ILE	0	0.030	0.030	11.502	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	175	ARG	1	0.810	0.903	11.053	0.338	0.338	0.000	0.000	0.000	0.000
38	A	176	ARG	1	0.970	0.983	11.323	0.173	0.173	0.000	0.000	0.000	0.000
39	A	177	TRP	0	0.026	0.012	6.208	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	178	SER	0	-0.008	-0.015	7.028	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	179	TYR	0	-0.028	-0.011	6.820	-0.478	-0.478	0.000	0.000	0.000	0.000
42	A	180	GLU	-1	-0.847	-0.912	8.196	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	181	MET	0	-0.015	0.003	2.992	-0.688	0.050	0.121	-0.141	-0.717	0.000
44	A	182	PHE	0	0.006	0.003	2.597	-4.887	-2.801	2.185	-1.356	-2.916	-0.010
45	A	183	ARG	1	0.800	0.908	4.549	1.587	1.647	-0.001	-0.011	-0.049	0.000
46	A	184	ASN	0	0.041	0.015	7.736	0.560	0.560	0.000	0.000	0.000	0.000
47	A	185	GLU	-1	-0.821	-0.911	8.874	-0.570	-0.570	0.000	0.000	0.000	0.000
48	A	186	ARG	1	0.756	0.853	11.352	0.606	0.606	0.000	0.000	0.000	0.000
49	A	187	ALA	0	-0.044	-0.012	6.848	0.044	0.044	0.000	0.000	0.000	0.000
50	A	188	ILE	0	-0.004	0.009	8.303	0.090	0.090	0.000	0.000	0.000	0.000
51	A	189	ARG	1	0.903	0.958	11.002	0.734	0.734	0.000	0.000	0.000	0.000
52	A	190	PHE	0	0.036	-0.008	14.143	0.047	0.047	0.000	0.000	0.000	0.000
53	A	191	VAL	0	0.017	0.011	17.908	0.001	0.001	0.000	0.000	0.000	0.000
54	A	192	VAL	0	-0.001	-0.005	21.253	0.014	0.014	0.000	0.000	0.000	0.000
55	A	193	MET	0	0.033	0.032	24.100	0.006	0.006	0.000	0.000	0.000	0.000
56	A	194	VAL	0	0.023	0.009	27.764	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	195	THR	0	0.016	0.016	30.567	0.004	0.004	0.000	0.000	0.000	0.000
58	A	196	PRO	0	0.019	-0.008	34.297	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	197	GLU	-1	-0.775	-0.889	36.994	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	198	ASP	-1	-0.755	-0.825	31.771	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	199	LEU	0	-0.013	-0.010	32.133	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	200	LYS	1	0.900	0.958	34.171	0.083	0.083	0.000	0.000	0.000	0.000
63	A	201	ALA	0	-0.011	-0.010	35.213	0.001	0.001	0.000	0.000	0.000	0.000
64	A	202	ASN	0	0.003	0.002	33.463	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	203	ALA	0	0.020	0.022	30.312	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	204	GLU	-1	-0.741	-0.861	27.095	-0.143	-0.143	0.000	0.000	0.000	0.000
67	A	205	TYR	0	-0.013	-0.042	24.481	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	206	ILE	0	-0.027	-0.004	24.217	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	207	LYS	1	0.845	0.911	25.368	0.152	0.152	0.000	0.000	0.000	0.000
70	A	208	MET	0	-0.043	0.009	20.453	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	209	ALA	0	0.042	0.035	20.170	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	210	ASP	-1	-0.808	-0.877	16.631	-0.504	-0.504	0.000	0.000	0.000	0.000
73	A	211	HIS	0	0.002	0.000	19.535	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	212	TYR	0	0.004	0.002	22.519	0.004	0.004	0.000	0.000	0.000	0.000
75	A	213	VAL	0	-0.012	-0.003	25.707	0.003	0.003	0.000	0.000	0.000	0.000
76	A	214	PRO	0	-0.016	0.000	28.288	0.005	0.005	0.000	0.000	0.000	0.000
77	A	215	VAL	0	-0.016	-0.012	30.598	0.003	0.003	0.000	0.000	0.000	0.000
78	A	216	PRO	0	0.022	0.000	33.448	0.000	0.000	0.000	0.000	0.000	0.000
79	A	217	GLY	0	0.066	0.042	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	218	GLY	0	-0.033	-0.010	38.488	0.004	0.004	0.000	0.000	0.000	0.000
81	A	219	PRO	0	0.003	0.003	38.569	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	220	ASN	0	0.078	0.009	34.370	0.002	0.002	0.000	0.000	0.000	0.000
83	A	221	ASN	0	0.007	0.015	35.178	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	222	ASN	0	-0.063	-0.038	37.307	0.004	0.004	0.000	0.000	0.000	0.000
85	A	223	ASN	0	-0.037	-0.034	33.048	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	224	TYR	0	-0.033	-0.045	28.929	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	225	ALA	0	0.022	-0.002	30.394	0.001	0.001	0.000	0.000	0.000	0.000
88	A	226	ASN	0	-0.042	-0.010	32.913	0.003	0.003	0.000	0.000	0.000	0.000
89	A	227	VAL	0	0.033	0.005	29.898	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	228	GLU	-1	-0.834	-0.895	30.599	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	229	LEU	0	0.015	0.007	31.282	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	230	ILE	0	-0.017	-0.011	26.177	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	231	LEU	0	-0.005	0.000	26.793	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	232	ASP	-1	-0.843	-0.905	27.535	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	233	ILE	0	-0.004	-0.016	25.224	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	234	ALA	0	0.000	-0.007	23.341	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	235	LYS	1	0.896	0.935	23.301	0.054	0.054	0.000	0.000	0.000	0.000
98	A	236	ARG	1	0.817	0.906	25.623	0.111	0.111	0.000	0.000	0.000	0.000
99	A	237	ILE	0	-0.053	-0.009	21.273	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	238	PRO	0	0.017	0.029	20.386	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	239	VAL	0	-0.029	-0.028	18.819	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	240	GLN	0	0.009	-0.004	13.328	0.004	0.004	0.000	0.000	0.000	0.000
103	A	241	ALA	0	0.020	0.001	16.260	0.037	0.037	0.000	0.000	0.000	0.000
104	A	242	VAL	0	-0.001	0.004	18.025	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	243	TRP	0	0.017	0.017	19.070	0.008	0.008	0.000	0.000	0.000	0.000
106	A	244	ALA	0	0.043	0.010	21.115	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	245	GLY	0	0.005	0.010	23.322	0.001	0.001	0.000	0.000	0.000	0.000
108	A	246	TRP	0	0.068	0.011	23.894	0.009	0.009	0.000	0.000	0.000	0.000
109	A	247	GLY	0	0.017	0.033	28.291	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	248	HIS	0	0.016	0.012	29.645	0.005	0.005	0.000	0.000	0.000	0.000
111	A	249	ALA	0	0.025	0.020	28.811	0.005	0.005	0.000	0.000	0.000	0.000
112	A	250	SER	0	-0.094	-0.066	27.149	0.007	0.007	0.000	0.000	0.000	0.000
113	A	251	GLU	-1	-0.797	-0.882	28.310	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	252	ASN	0	0.021	0.019	30.543	0.007	0.007	0.000	0.000	0.000	0.000
115	A	253	PRO	0	0.092	0.025	30.440	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	254	LYS	1	0.913	0.955	30.391	0.036	0.036	0.000	0.000	0.000	0.000
117	A	255	LEU	0	-0.004	-0.005	25.875	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	256	PRO	0	0.003	0.001	24.903	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	257	GLU	-1	-0.863	-0.906	26.174	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	258	LEU	0	0.004	-0.005	29.105	0.002	0.002	0.000	0.000	0.000	0.000
121	A	259	LEU	0	-0.027	-0.006	23.091	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	260	LEU	0	0.054	0.032	23.060	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	261	LYS	1	0.808	0.887	24.878	0.009	0.009	0.000	0.000	0.000	0.000
124	A	262	ASN	0	-0.039	-0.021	26.018	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	263	GLY	0	0.033	0.033	22.457	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	264	ILE	0	-0.086	-0.031	20.223	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	265	ALA	0	0.039	0.017	17.250	0.013	0.013	0.000	0.000	0.000	0.000
128	A	266	PHE	0	0.009	-0.011	19.361	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	267	MET	0	-0.060	-0.016	15.673	0.006	0.006	0.000	0.000	0.000	0.000
130	A	268	GLY	0	0.000	-0.020	19.086	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	269	PRO	0	0.024	0.041	21.957	0.008	0.008	0.000	0.000	0.000	0.000
132	A	270	PRO	0	0.023	0.005	23.862	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	271	SER	0	-0.032	-0.039	25.879	0.001	0.001	0.000	0.000	0.000	0.000
134	A	272	GLN	0	0.013	-0.004	29.370	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	273	ALA	0	0.053	0.033	27.747	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	274	MET	0	-0.048	-0.018	26.853	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	275	TRP	0	0.021	0.012	30.062	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	276	ALA	0	0.010	-0.001	33.638	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	277	LEU	0	-0.020	-0.026	29.762	0.003	0.003	0.000	0.000	0.000	0.000
140	A	278	GLY	0	-0.006	0.007	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	279	ASP	-1	-0.733	-0.823	33.432	0.002	0.002	0.000	0.000	0.000	0.000
142	A	280	LYS	1	0.804	0.895	36.685	0.010	0.010	0.000	0.000	0.000	0.000
143	A	281	ILE	0	-0.009	0.026	39.186	0.002	0.002	0.000	0.000	0.000	0.000
144	A	282	ALA	0	-0.012	-0.018	37.770	0.003	0.003	0.000	0.000	0.000	0.000
145	A	283	SER	0	0.018	-0.009	35.590	0.004	0.004	0.000	0.000	0.000	0.000
146	A	284	SER	0	-0.005	-0.009	37.163	0.004	0.004	0.000	0.000	0.000	0.000
147	A	285	ILE	0	-0.004	0.007	40.415	0.003	0.003	0.000	0.000	0.000	0.000
148	A	286	VAL	0	-0.016	0.004	34.720	0.004	0.004	0.000	0.000	0.000	0.000
149	A	287	ALA	0	0.027	0.016	37.691	0.004	0.004	0.000	0.000	0.000	0.000
150	A	288	GLN	0	0.044	0.026	38.533	0.002	0.002	0.000	0.000	0.000	0.000
151	A	289	THR	0	-0.049	-0.030	39.403	0.001	0.001	0.000	0.000	0.000	0.000
152	A	290	ALA	0	-0.033	-0.021	36.526	0.003	0.003	0.000	0.000	0.000	0.000
153	A	291	GLY	0	-0.053	-0.014	38.380	0.004	0.004	0.000	0.000	0.000	0.000
154	A	292	ILE	0	-0.012	0.002	35.546	0.000	0.000	0.000	0.000	0.000	0.000
155	A	293	PRO	0	-0.001	0.004	40.057	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	294	THR	0	0.004	-0.006	41.875	0.000	0.000	0.000	0.000	0.000	0.000
157	A	295	LEU	0	0.000	-0.001	44.067	0.000	0.000	0.000	0.000	0.000	0.000
158	A	296	PRO	0	-0.019	-0.014	46.763	0.000	0.000	0.000	0.000	0.000	0.000
159	A	297	TRP	0	-0.007	-0.022	44.220	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	298	SER	0	0.034	-0.004	48.743	0.001	0.001	0.000	0.000	0.000	0.000
161	A	299	GLY	0	0.091	0.047	47.295	0.000	0.000	0.000	0.000	0.000	0.000
162	A	300	SER	0	-0.015	0.007	47.168	0.002	0.002	0.000	0.000	0.000	0.000
163	A	301	GLY	0	-0.020	0.000	47.602	0.000	0.000	0.000	0.000	0.000	0.000
164	A	302	LEU	0	-0.037	0.003	46.298	0.002	0.002	0.000	0.000	0.000	0.000
165	A	303	ARG	1	0.870	0.926	43.189	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	304	VAL	0	-0.009	0.003	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	315	ILE	0	-0.001	0.009	27.791	0.003	0.003	0.000	0.000	0.000	0.000
168	A	316	LEU	0	-0.051	-0.036	32.297	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	317	ASN	0	-0.001	-0.012	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	318	VAL	0	0.013	0.013	36.906	0.001	0.001	0.000	0.000	0.000	0.000
171	A	319	PRO	0	0.006	0.009	39.861	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	320	GLN	0	0.070	0.019	42.805	0.000	0.000	0.000	0.000	0.000	0.000
173	A	321	GLU	-1	-0.889	-0.943	44.570	0.015	0.015	0.000	0.000	0.000	0.000
174	A	322	LEU	0	0.015	0.007	43.835	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	323	TYR	0	-0.023	-0.046	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	324	GLU	-1	-0.920	-0.951	45.025	0.005	0.005	0.000	0.000	0.000	0.000
177	A	325	LYS	1	0.791	0.894	48.255	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	326	GLY	0	0.053	0.031	46.762	0.000	0.000	0.000	0.000	0.000	0.000
179	A	327	TYR	0	-0.113	-0.058	46.604	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	328	VAL	0	-0.032	-0.012	48.097	0.001	0.001	0.000	0.000	0.000	0.000
181	A	329	LYS	1	0.811	0.898	51.067	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	330	ASP	-1	-0.860	-0.938	52.641	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	331	VAL	0	0.001	-0.002	54.999	0.001	0.001	0.000	0.000	0.000	0.000
184	A	332	ASP	-1	-0.886	-0.941	56.876	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	333	ASP	-1	-0.794	-0.892	54.778	0.005	0.005	0.000	0.000	0.000	0.000
186	A	334	GLY	0	-0.021	-0.027	54.096	0.001	0.001	0.000	0.000	0.000	0.000
187	A	335	LEU	0	-0.031	-0.018	55.013	0.001	0.001	0.000	0.000	0.000	0.000
188	A	336	GLN	0	0.008	-0.001	58.355	0.001	0.001	0.000	0.000	0.000	0.000
189	A	337	ALA	0	0.039	0.022	53.225	0.001	0.001	0.000	0.000	0.000	0.000
190	A	338	ALA	0	-0.078	-0.050	54.930	0.001	0.001	0.000	0.000	0.000	0.000
191	A	339	GLU	-1	-0.974	-0.984	55.832	0.005	0.005	0.000	0.000	0.000	0.000
192	A	340	GLU	-1	-0.968	-0.970	55.639	0.012	0.012	0.000	0.000	0.000	0.000
193	A	341	VAL	0	-0.077	-0.036	51.842	0.001	0.001	0.000	0.000	0.000	0.000
194	A	342	GLY	0	0.006	0.015	54.950	0.001	0.001	0.000	0.000	0.000	0.000
195	A	343	TYR	0	-0.011	-0.002	55.684	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	344	PRO	0	-0.062	-0.036	54.652	0.000	0.000	0.000	0.000	0.000	0.000
197	A	345	VAL	0	0.027	0.012	52.253	0.001	0.001	0.000	0.000	0.000	0.000
198	A	346	MET	0	-0.054	-0.023	46.306	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	347	ILE	0	0.025	0.029	48.987	0.001	0.001	0.000	0.000	0.000	0.000
200	A	348	LYS	1	0.845	0.905	40.920	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	349	ALA	0	0.070	0.034	43.147	0.001	0.001	0.000	0.000	0.000	0.000
202	A	350	SER	0	-0.038	-0.033	40.915	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	351	GLU	-1	-0.822	-0.885	37.919	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	352	GLY	0	0.011	0.009	38.525	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	353	GLY	0	0.026	0.020	36.142	0.002	0.002	0.000	0.000	0.000	0.000
206	A	354	GLY	0	-0.046	-0.042	35.614	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	355	GLY	0	-0.005	0.004	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	356	LYS	1	0.832	0.920	40.123	0.028	0.028	0.000	0.000	0.000	0.000
209	A	357	GLY	0	0.007	0.002	42.088	0.002	0.002	0.000	0.000	0.000	0.000
210	A	358	ILE	0	0.009	0.009	41.631	0.003	0.003	0.000	0.000	0.000	0.000
211	A	359	ARG	1	0.758	0.860	46.046	0.013	0.013	0.000	0.000	0.000	0.000
212	A	360	LYS	1	0.960	0.986	49.694	0.005	0.005	0.000	0.000	0.000	0.000
213	A	361	VAL	0	-0.040	-0.008	51.560	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	362	ASN	0	-0.084	-0.060	55.016	0.001	0.001	0.000	0.000	0.000	0.000
215	A	363	ASN	0	-0.018	-0.002	57.957	0.001	0.001	0.000	0.000	0.000	0.000
216	A	364	ALA	0	0.104	0.042	59.636	0.000	0.000	0.000	0.000	0.000	0.000
217	A	365	ASP	-1	-0.888	-0.946	61.094	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	366	ASP	-1	-0.841	-0.926	58.170	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	367	PHE	0	0.004	0.009	53.791	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	368	PRO	0	0.046	0.012	56.437	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	369	ASN	0	-0.009	0.012	57.104	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	370	LEU	0	0.011	0.000	53.465	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	371	PHE	0	0.057	0.033	51.976	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	372	ARG	1	0.948	0.977	52.163	0.010	0.010	0.000	0.000	0.000	0.000
225	A	373	GLN	0	-0.028	-0.026	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	374	VAL	0	0.004	0.007	46.762	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	375	GLN	0	0.009	-0.002	47.688	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	376	ALA	0	-0.041	-0.015	48.806	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	377	GLU	-1	-0.837	-0.895	45.006	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	378	VAL	0	-0.013	-0.018	41.619	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	379	PRO	0	0.003	0.000	44.431	0.002	0.002	0.000	0.000	0.000	0.000
232	A	380	GLY	0	-0.023	-0.009	44.569	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	381	SER	0	-0.041	-0.030	41.877	0.002	0.002	0.000	0.000	0.000	0.000
234	A	382	PRO	0	0.006	0.008	42.723	0.000	0.000	0.000	0.000	0.000	0.000
235	A	383	ILE	0	-0.016	-0.002	44.767	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	384	PHE	0	0.034	0.009	42.364	0.002	0.002	0.000	0.000	0.000	0.000
237	A	385	VAL	0	0.006	0.001	47.697	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	386	MET	0	0.002	0.003	44.183	0.001	0.001	0.000	0.000	0.000	0.000
239	A	387	ARG	1	0.958	0.979	49.002	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	388	LEU	0	-0.058	-0.021	49.029	0.000	0.000	0.000	0.000	0.000	0.000
241	A	389	ALA	0	0.008	0.005	46.912	0.001	0.001	0.000	0.000	0.000	0.000
242	A	390	LYS	1	0.828	0.911	48.484	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	391	GLN	0	0.017	0.021	48.170	0.001	0.001	0.000	0.000	0.000	0.000
244	A	392	SER	0	-0.037	-0.022	45.045	0.001	0.001	0.000	0.000	0.000	0.000
245	A	393	ARG	1	0.771	0.858	39.834	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	394	HIS	0	0.016	-0.011	36.820	0.001	0.001	0.000	0.000	0.000	0.000
247	A	395	LEU	0	-0.037	-0.014	35.764	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	396	GLU	-1	-0.719	-0.824	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	397	VAL	0	0.050	0.023	28.444	0.003	0.003	0.000	0.000	0.000	0.000
250	A	398	GLN	0	-0.047	0.008	23.722	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	399	ILE	0	0.028	0.008	24.462	0.011	0.011	0.000	0.000	0.000	0.000
252	A	400	LEU	0	0.002	-0.005	16.957	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	401	ALA	0	0.036	0.024	20.678	0.014	0.014	0.000	0.000	0.000	0.000
254	A	402	ASP	-1	-0.709	-0.854	16.914	0.226	0.226	0.000	0.000	0.000	0.000
255	A	403	GLN	0	-0.073	-0.040	16.379	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	404	TYR	0	-0.091	-0.059	14.580	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	405	GLY	0	0.016	0.026	20.778	0.001	0.001	0.000	0.000	0.000	0.000
258	A	406	ASN	0	-0.073	-0.041	18.596	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	407	ALA	0	-0.010	-0.029	21.225	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	408	ILE	0	0.022	0.020	19.607	0.004	0.004	0.000	0.000	0.000	0.000
261	A	409	SER	0	0.004	-0.029	23.825	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	410	LEU	0	-0.066	-0.041	19.988	0.011	0.011	0.000	0.000	0.000	0.000
263	A	411	PHE	0	0.065	0.026	23.918	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	412	GLY	0	0.039	0.003	27.499	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	413	ARG	1	0.757	0.852	26.068	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	414	ASP	-1	-0.767	-0.840	31.823	0.011	0.011	0.000	0.000	0.000	0.000
267	A	415	CYS	0	-0.009	-0.007	34.603	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	416	SER	0	0.027	-0.026	36.623	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	417	VAL	0	-0.034	0.001	39.644	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	418	GLN	0	-0.036	-0.030	39.234	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	419	ARG	1	0.869	0.926	42.131	0.025	0.025	0.000	0.000	0.000	0.000
272	A	420	ARG	1	0.865	0.902	43.979	0.017	0.017	0.000	0.000	0.000	0.000
273	A	421	HIS	0	0.023	0.013	42.390	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	422	GLN	0	0.001	0.035	39.043	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	423	LYS	1	0.863	0.908	33.954	0.008	0.008	0.000	0.000	0.000	0.000
276	A	424	ILE	0	-0.060	-0.032	37.784	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	425	ILE	0	-0.030	-0.017	36.828	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	426	GLU	-1	-0.858	-0.946	31.497	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	427	GLU	-1	-0.818	-0.883	33.571	0.001	0.001	0.000	0.000	0.000	0.000
280	A	428	ALA	0	0.014	0.019	28.789	0.003	0.003	0.000	0.000	0.000	0.000
281	A	429	PRO	0	0.099	0.045	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	430	ALA	0	-0.001	0.003	31.356	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	431	THR	0	-0.031	-0.034	34.392	0.002	0.002	0.000	0.000	0.000	0.000
284	A	432	ILE	0	-0.046	-0.002	36.734	0.001	0.001	0.000	0.000	0.000	0.000
285	A	433	ALA	0	-0.002	0.008	37.367	0.000	0.000	0.000	0.000	0.000	0.000
286	A	434	THR	0	0.006	0.000	38.674	0.002	0.002	0.000	0.000	0.000	0.000
287	A	435	PRO	0	0.036	0.010	36.347	0.002	0.002	0.000	0.000	0.000	0.000
288	A	436	ALA	0	0.068	0.035	36.387	0.002	0.002	0.000	0.000	0.000	0.000
289	A	437	VAL	0	-0.039	-0.012	38.008	0.002	0.002	0.000	0.000	0.000	0.000
290	A	438	PHE	0	0.018	-0.008	31.740	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	439	GLU	-1	-0.857	-0.914	32.552	0.085	0.085	0.000	0.000	0.000	0.000
292	A	440	HIS	0	0.038	0.019	33.717	0.005	0.005	0.000	0.000	0.000	0.000
293	A	441	MET	0	-0.011	0.012	35.294	0.000	0.000	0.000	0.000	0.000	0.000
294	A	442	GLU	-1	-0.795	-0.877	29.041	0.069	0.069	0.000	0.000	0.000	0.000
295	A	443	GLN	0	-0.039	-0.024	30.640	0.001	0.001	0.000	0.000	0.000	0.000
296	A	444	CYS	0	-0.086	-0.040	32.277	0.001	0.001	0.000	0.000	0.000	0.000
297	A	445	ALA	0	0.006	0.003	30.142	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	446	VAL	0	0.037	0.012	26.674	0.000	0.000	0.000	0.000	0.000	0.000
299	A	447	LYS	1	0.872	0.931	28.880	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	448	LEU	0	-0.008	-0.006	31.648	0.001	0.001	0.000	0.000	0.000	0.000
301	A	449	ALA	0	0.011	0.003	26.667	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	450	LYS	1	0.801	0.898	25.561	-0.135	-0.135	0.000	0.000	0.000	0.000
303	A	451	MET	0	-0.037	-0.009	28.399	0.000	0.000	0.000	0.000	0.000	0.000
304	A	452	VAL	0	-0.017	-0.001	30.321	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	453	GLY	0	0.002	0.012	26.709	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	454	TYR	0	-0.046	-0.047	24.077	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	455	VAL	0	-0.026	-0.013	19.730	0.011	0.011	0.000	0.000	0.000	0.000
308	A	456	SER	0	0.015	0.009	18.449	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	457	ALA	0	0.006	0.004	20.112	0.010	0.010	0.000	0.000	0.000	0.000
310	A	458	GLY	0	-0.005	0.017	21.991	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	459	THR	0	-0.061	-0.025	25.852	0.008	0.008	0.000	0.000	0.000	0.000
312	A	460	VAL	0	0.014	0.015	28.842	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	461	GLU	-1	-0.798	-0.872	31.673	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	462	TYR	0	0.002	-0.029	33.450	0.001	0.001	0.000	0.000	0.000	0.000
315	A	463	LEU	0	-0.002	0.008	37.970	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	464	TYR	0	0.046	0.017	40.193	0.004	0.004	0.000	0.000	0.000	0.000
317	A	465	SER	0	-0.022	-0.008	42.223	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	466	GLN	0	0.048	0.014	45.274	0.002	0.002	0.000	0.000	0.000	0.000
319	A	467	ASP	-1	-0.777	-0.867	47.470	0.022	0.022	0.000	0.000	0.000	0.000
320	A	468	GLY	0	0.017	0.019	44.346	0.002	0.002	0.000	0.000	0.000	0.000
321	A	469	SER	0	-0.062	-0.038	43.837	0.002	0.002	0.000	0.000	0.000	0.000
322	A	470	PHE	0	-0.002	-0.020	38.722	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	471	TYR	0	-0.055	-0.035	41.593	0.001	0.001	0.000	0.000	0.000	0.000
324	A	472	PHE	0	0.025	0.008	34.904	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	473	LEU	0	-0.073	-0.026	38.265	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	474	GLU	-1	-0.784	-0.882	36.365	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	475	LEU	0	0.009	0.003	29.361	0.003	0.003	0.000	0.000	0.000	0.000
328	A	476	ASN	0	0.023	0.011	29.753	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	477	PRO	0	-0.004	0.013	28.468	0.004	0.004	0.000	0.000	0.000	0.000
330	A	478	ARG	1	0.733	0.838	25.125	0.022	0.022	0.000	0.000	0.000	0.000
331	A	479	LEU	0	0.010	0.019	20.919	0.004	0.004	0.000	0.000	0.000	0.000
332	A	480	GLN	0	0.052	0.023	24.757	0.002	0.002	0.000	0.000	0.000	0.000
333	A	481	VAL	0	-0.007	0.004	26.134	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	482	GLU	-1	-0.783	-0.898	27.326	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	483	HIS	0	0.019	0.005	21.560	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	484	PRO	0	0.014	-0.004	23.372	0.009	0.009	0.000	0.000	0.000	0.000
337	A	485	CYS	0	-0.054	-0.018	24.429	0.002	0.002	0.000	0.000	0.000	0.000
338	A	486	THR	0	0.065	0.044	22.672	0.003	0.003	0.000	0.000	0.000	0.000
339	A	487	GLU	-1	-0.813	-0.892	19.281	-0.073	-0.073	0.000	0.000	0.000	0.000
340	A	488	MET	0	-0.039	-0.023	21.310	0.003	0.003	0.000	0.000	0.000	0.000
341	A	489	VAL	0	-0.001	0.014	23.584	0.002	0.002	0.000	0.000	0.000	0.000
342	A	490	ALA	0	0.015	0.010	21.648	0.012	0.012	0.000	0.000	0.000	0.000
343	A	491	ASP	-1	-0.847	-0.870	18.160	0.059	0.059	0.000	0.000	0.000	0.000
344	A	492	VAL	0	-0.013	-0.005	16.230	0.019	0.019	0.000	0.000	0.000	0.000
345	A	493	ASN	0	-0.037	-0.025	13.299	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	494	LEU	0	0.062	0.028	15.209	0.001	0.001	0.000	0.000	0.000	0.000
347	A	495	PRO	0	-0.016	-0.013	16.678	0.009	0.009	0.000	0.000	0.000	0.000
348	A	496	ALA	0	0.026	0.010	11.402	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	497	ALA	0	0.016	0.026	12.070	0.029	0.029	0.000	0.000	0.000	0.000
350	A	498	GLN	0	-0.007	-0.013	14.046	0.010	0.010	0.000	0.000	0.000	0.000
351	A	499	LEU	0	0.002	-0.001	10.646	0.008	0.008	0.000	0.000	0.000	0.000
352	A	500	GLN	0	0.014	-0.021	8.510	0.117	0.117	0.000	0.000	0.000	0.000
353	A	501	ILE	0	0.003	0.009	11.045	0.044	0.044	0.000	0.000	0.000	0.000
354	A	502	ALA	0	-0.029	-0.010	14.482	0.011	0.011	0.000	0.000	0.000	0.000
355	A	503	MET	0	-0.060	-0.027	7.366	-0.045	-0.045	0.000	0.000	0.000	0.000
356	A	504	GLY	0	0.043	0.018	12.096	0.047	0.047	0.000	0.000	0.000	0.000
357	A	505	ILE	0	-0.034	-0.011	7.874	0.053	0.053	0.000	0.000	0.000	0.000
358	A	506	PRO	0	0.012	0.010	11.667	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	507	LEU	0	0.037	0.011	13.451	0.048	0.048	0.000	0.000	0.000	0.000
360	A	508	TYR	0	-0.014	0.008	14.445	0.030	0.030	0.000	0.000	0.000	0.000
361	A	509	ARG	1	0.759	0.872	8.418	-1.095	-1.095	0.000	0.000	0.000	0.000
362	A	510	ILE	0	-0.023	0.005	9.823	0.117	0.117	0.000	0.000	0.000	0.000
363	A	511	LYS	1	0.864	0.916	9.372	-0.157	-0.157	0.000	0.000	0.000	0.000
364	A	512	ASP	-1	-0.850	-0.933	11.347	0.093	0.093	0.000	0.000	0.000	0.000
365	A	513	ILE	0	0.038	0.019	14.368	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	514	ARG	1	0.781	0.865	12.330	-0.617	-0.617	0.000	0.000	0.000	0.000
367	A	515	MET	0	-0.051	-0.026	14.486	0.001	0.001	0.000	0.000	0.000	0.000
368	A	516	MET	0	-0.020	0.006	17.008	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	517	TYR	0	0.013	-0.004	19.313	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	518	GLY	0	0.014	0.027	20.211	0.005	0.005	0.000	0.000	0.000	0.000
371	A	519	VAL	0	-0.031	-0.017	16.639	0.016	0.016	0.000	0.000	0.000	0.000
372	A	520	SER	0	0.010	-0.003	14.348	0.017	0.017	0.000	0.000	0.000	0.000
373	A	521	PRO	0	0.039	0.017	11.599	0.071	0.071	0.000	0.000	0.000	0.000
374	A	522	TRP	0	0.013	-0.006	6.744	0.161	0.161	0.000	0.000	0.000	0.000
375	A	523	GLY	0	-0.012	0.004	9.104	0.255	0.255	0.000	0.000	0.000	0.000
376	A	524	ASP	-1	-0.774	-0.877	10.304	1.333	1.333	0.000	0.000	0.000	0.000
377	A	525	SER	0	0.000	0.020	12.766	-0.035	-0.035	0.000	0.000	0.000	0.000
378	A	526	PRO	0	0.041	0.013	16.316	0.008	0.008	0.000	0.000	0.000	0.000
379	A	527	ILE	0	-0.010	-0.001	16.953	0.002	0.002	0.000	0.000	0.000	0.000
380	A	528	ASP	-1	-0.837	-0.892	20.240	0.175	0.175	0.000	0.000	0.000	0.000
381	A	529	PHE	0	0.005	-0.024	17.999	0.002	0.002	0.000	0.000	0.000	0.000
382	A	530	GLU	-1	-0.842	-0.915	24.071	0.128	0.128	0.000	0.000	0.000	0.000
383	A	531	ASP	-1	-0.945	-0.973	27.394	0.153	0.153	0.000	0.000	0.000	0.000
384	A	532	SER	0	-0.051	-0.039	24.476	0.002	0.002	0.000	0.000	0.000	0.000
385	A	533	ALA	0	-0.008	-0.002	26.241	0.000	0.000	0.000	0.000	0.000	0.000
386	A	534	HIS	0	-0.012	-0.003	27.886	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	535	VAL	0	-0.055	-0.020	24.142	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	536	PRO	0	-0.020	-0.002	23.212	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	537	CYS	0	-0.012	-0.016	25.183	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	538	PRO	0	-0.030	-0.008	25.749	0.001	0.001	0.000	0.000	0.000	0.000
391	A	539	ARG	1	0.794	0.876	22.009	-0.026	-0.026	0.000	0.000	0.000	0.000
392	A	540	GLY	0	-0.011	-0.001	26.102	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	541	HIS	0	-0.045	-0.030	29.367	0.008	0.008	0.000	0.000	0.000	0.000
394	A	542	VAL	0	-0.017	-0.014	27.323	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	543	ILE	0	-0.024	0.004	30.744	0.004	0.004	0.000	0.000	0.000	0.000
396	A	544	ALA	0	0.009	-0.010	31.013	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	545	ALA	0	0.007	-0.005	33.014	0.005	0.005	0.000	0.000	0.000	0.000
398	A	546	ARG	1	0.833	0.933	35.245	0.032	0.032	0.000	0.000	0.000	0.000
399	A	547	ILE	0	-0.024	-0.010	35.002	0.003	0.003	0.000	0.000	0.000	0.000
400	A	548	THR	0	0.038	0.033	37.997	0.000	0.000	0.000	0.000	0.000	0.000
401	A	561	GLY	0	-0.001	0.003	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	562	THR	0	-0.080	-0.074	31.707	0.006	0.006	0.000	0.000	0.000	0.000
403	A	563	VAL	0	-0.025	-0.009	27.588	0.008	0.008	0.000	0.000	0.000	0.000
404	A	564	GLN	0	-0.002	0.013	29.852	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	565	GLU	-1	-0.794	-0.883	24.750	-0.155	-0.155	0.000	0.000	0.000	0.000
406	A	566	LEU	0	-0.077	-0.031	29.021	0.001	0.001	0.000	0.000	0.000	0.000
407	A	567	ASN	0	0.016	-0.001	29.063	0.004	0.004	0.000	0.000	0.000	0.000
408	A	568	PHE	0	-0.042	-0.015	30.737	0.005	0.005	0.000	0.000	0.000	0.000
409	A	569	ARG	1	0.817	0.878	32.079	0.071	0.071	0.000	0.000	0.000	0.000
410	A	570	SER	0	0.007	-0.004	34.663	0.002	0.002	0.000	0.000	0.000	0.000
411	A	571	ASN	0	-0.009	-0.023	32.707	0.005	0.005	0.000	0.000	0.000	0.000
412	A	572	LYS	1	0.978	1.004	28.334	0.025	0.025	0.000	0.000	0.000	0.000
413	A	573	ASN	0	-0.030	-0.011	28.003	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	574	VAL	0	-0.028	-0.008	29.356	0.004	0.004	0.000	0.000	0.000	0.000
415	A	575	TRP	0	-0.032	-0.010	25.037	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	576	GLY	0	0.060	0.014	29.183	0.011	0.011	0.000	0.000	0.000	0.000
417	A	577	TYR	0	-0.060	-0.028	28.452	-0.014	-0.014	0.000	0.000	0.000	0.000
418	A	578	PHE	0	0.039	0.014	30.509	0.009	0.009	0.000	0.000	0.000	0.000
419	A	579	SER	0	-0.042	-0.031	31.834	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	580	VAL	0	-0.010	-0.007	33.739	0.007	0.007	0.000	0.000	0.000	0.000
421	A	593	GLN	0	-0.033	-0.008	37.333	0.002	0.002	0.000	0.000	0.000	0.000
422	A	594	PHE	0	-0.005	-0.030	33.995	0.005	0.005	0.000	0.000	0.000	0.000
423	A	595	GLY	0	0.009	0.005	33.335	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	596	HIS	0	-0.013	0.009	30.832	0.001	0.001	0.000	0.000	0.000	0.000
425	A	597	CYS	0	-0.017	0.002	31.328	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	598	PHE	0	-0.001	-0.019	28.371	0.006	0.006	0.000	0.000	0.000	0.000
427	A	599	SER	0	-0.022	-0.028	30.223	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	600	TRP	0	-0.006	0.002	26.793	0.000	0.000	0.000	0.000	0.000	0.000
429	A	601	GLY	0	0.040	-0.011	29.691	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	602	GLU	-1	-0.878	-0.939	30.278	0.014	0.014	0.000	0.000	0.000	0.000
431	A	603	ASN	0	-0.027	-0.013	31.827	0.005	0.005	0.000	0.000	0.000	0.000
432	A	604	ARG	1	0.781	0.851	34.345	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	605	GLU	-1	-0.763	-0.884	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	606	GLU	-1	-0.880	-0.899	33.994	-0.017	-0.017	0.000	0.000	0.000	0.000
435	A	607	ALA	0	0.022	0.017	33.034	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	608	ILE	0	0.007	0.012	34.528	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	609	SER	0	-0.021	-0.021	37.929	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	610	ASN	0	-0.059	-0.036	32.999	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	611	MET	0	-0.014	0.009	33.507	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	612	VAL	0	-0.011	-0.004	36.570	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	613	VAL	0	-0.007	-0.006	37.661	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	614	ALA	0	0.005	0.013	35.219	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	615	LEU	0	0.025	-0.003	37.169	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	616	LYS	1	0.804	0.884	39.409	0.024	0.024	0.000	0.000	0.000	0.000
445	A	617	GLU	-1	-0.717	-0.818	36.562	-0.071	-0.071	0.000	0.000	0.000	0.000
446	A	618	LEU	0	-0.036	-0.014	36.468	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	619	SER	0	0.010	-0.018	39.578	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	620	ILE	0	-0.059	-0.020	41.703	0.001	0.001	0.000	0.000	0.000	0.000
449	A	621	ARG	1	0.780	0.879	35.726	0.068	0.068	0.000	0.000	0.000	0.000
450	A	622	GLY	0	0.011	-0.001	42.507	0.003	0.003	0.000	0.000	0.000	0.000
451	A	623	ASP	-1	-0.922	-0.965	41.847	-0.054	-0.054	0.000	0.000	0.000	0.000
452	A	624	PHE	0	0.016	-0.004	37.237	0.002	0.002	0.000	0.000	0.000	0.000
453	A	625	ARG	1	0.859	0.930	42.467	0.041	0.041	0.000	0.000	0.000	0.000
454	A	626	THR	0	0.025	-0.011	45.776	0.002	0.002	0.000	0.000	0.000	0.000
455	A	627	THR	0	-0.042	-0.038	41.319	0.003	0.003	0.000	0.000	0.000	0.000
456	A	628	VAL	0	0.026	0.012	40.346	0.002	0.002	0.000	0.000	0.000	0.000
457	A	629	GLU	-1	-0.758	-0.835	42.904	-0.032	-0.032	0.000	0.000	0.000	0.000
458	A	630	TYR	0	-0.020	-0.001	43.001	0.004	0.004	0.000	0.000	0.000	0.000
459	A	631	LEU	0	0.002	0.002	39.418	0.003	0.003	0.000	0.000	0.000	0.000
460	A	632	ILE	0	0.020	0.005	42.756	0.003	0.003	0.000	0.000	0.000	0.000
461	A	633	LYS	1	0.940	0.975	44.231	0.019	0.019	0.000	0.000	0.000	0.000
462	A	634	LEU	0	-0.044	-0.016	44.058	0.002	0.002	0.000	0.000	0.000	0.000
463	A	635	LEU	0	0.022	0.017	39.164	0.003	0.003	0.000	0.000	0.000	0.000
464	A	636	GLU	-1	-0.761	-0.872	43.164	-0.018	-0.018	0.000	0.000	0.000	0.000
465	A	637	THR	0	-0.065	-0.032	46.053	0.002	0.002	0.000	0.000	0.000	0.000
466	A	638	GLU	-1	-0.759	-0.861	47.058	0.003	0.003	0.000	0.000	0.000	0.000
467	A	639	SER	0	-0.011	-0.013	47.994	0.001	0.001	0.000	0.000	0.000	0.000
468	A	640	PHE	0	0.019	0.018	38.764	0.002	0.002	0.000	0.000	0.000	0.000
469	A	641	GLN	0	0.001	0.002	42.636	0.000	0.000	0.000	0.000	0.000	0.000
470	A	642	MET	0	-0.072	-0.039	43.766	0.003	0.003	0.000	0.000	0.000	0.000
471	A	643	ASN	0	0.046	0.035	39.391	0.000	0.000	0.000	0.000	0.000	0.000
472	A	644	ARG	1	0.834	0.901	43.662	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	645	ILE	0	-0.018	0.002	41.352	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	646	ASP	-1	-0.774	-0.885	44.550	0.003	0.003	0.000	0.000	0.000	0.000
475	A	647	THR	0	0.062	0.017	42.666	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	648	GLY	0	-0.041	-0.011	44.623	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	649	TRP	0	-0.066	-0.035	44.185	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	650	LEU	0	0.022	0.006	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	651	ASP	-1	-0.800	-0.903	47.308	-0.015	-0.015	0.000	0.000	0.000	0.000
480	A	652	ARG	1	0.779	0.880	49.717	0.001	0.001	0.000	0.000	0.000	0.000
481	A	653	LEU	0	-0.035	-0.005	48.585	0.000	0.000	0.000	0.000	0.000	0.000
482	A	654	ILE	0	-0.070	-0.022	48.764	-0.002	-0.002	0.000	0.000	0.000	0.000

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