FMO DATABASE

FMODB ID: Y7JQ2

Calculation Name: 8RUC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-carboxyarabinitol-1,5-diphosphate | lysine nz-carboxylic acid | magnesium ion

Ligand 3-letter code: CAP | KCX | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 8RUC

Chain ID: A

ChEMBL ID:

UniProt ID: P00875

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	467
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8729818.827053
FMO2-HF: Nuclear repulsion	8547191.081831
FMO2-HF: Total energy	-182627.745222
FMO2-MP2: Total energy	-183158.800651

3D Structure Molmil

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-87.157	-85.499	-0.017	-0.85	-0.791	-0.002

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.907

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	11	VAL	0	0.027	0.030	3.863	0.410	2.068	-0.017	-0.850	-0.791	-0.002
4	A	12	GLU	-1	-0.898	-0.946	6.577	-25.307	-25.307	0.000	0.000	0.000	0.000
5	A	13	PHE	0	-0.020	-0.007	9.817	0.842	0.842	0.000	0.000	0.000	0.000
6	A	14	LYS	1	0.921	0.963	12.677	18.798	18.798	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.024	0.017	15.660	0.120	0.120	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.020	0.003	18.782	0.264	0.264	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.009	0.010	19.991	-0.788	-0.788	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.900	0.945	14.811	19.119	19.119	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.839	-0.888	20.601	-13.070	-13.070	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.014	-0.043	20.085	-0.756	-0.756	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.869	0.907	19.582	12.550	12.550	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.069	-0.031	16.758	-0.310	-0.310	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.080	-0.040	13.609	-1.372	-1.372	0.000	0.000	0.000	0.000
16	A	24	TYR	0	0.039	0.011	15.868	-1.031	-1.031	0.000	0.000	0.000	0.000
17	A	25	TYR	0	0.002	0.017	18.716	0.697	0.697	0.000	0.000	0.000	0.000
18	A	26	THR	0	-0.089	-0.062	16.657	-1.296	-1.296	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.006	0.007	19.282	0.018	0.018	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.904	-0.946	18.793	-13.321	-13.321	0.000	0.000	0.000	0.000
21	A	29	TYR	0	-0.113	-0.082	16.862	-1.030	-1.030	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.942	-0.965	19.781	-13.577	-13.577	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.048	-0.025	20.372	-0.449	-0.449	0.000	0.000	0.000	0.000
24	A	32	LEU	0	0.015	0.013	17.525	0.366	0.366	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.894	-0.950	22.115	-11.416	-11.416	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.055	-0.046	20.662	0.464	0.464	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.769	-0.854	20.346	-15.552	-15.552	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.032	-0.010	23.070	0.756	0.756	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.027	-0.007	24.615	-0.425	-0.425	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.005	0.003	27.025	0.460	0.460	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.007	0.011	28.994	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	40	PHE	0	0.008	-0.007	27.771	0.391	0.391	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.851	0.920	32.343	8.001	8.001	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.021	-0.002	30.635	0.055	0.055	0.000	0.000	0.000	0.000
35	A	43	SER	0	0.039	0.016	34.117	0.230	0.230	0.000	0.000	0.000	0.000
36	A	44	PRO	0	0.035	0.019	32.564	0.012	0.012	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.033	-0.015	34.681	0.516	0.516	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.004	-0.015	35.640	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	47	GLY	0	-0.005	0.005	35.187	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.056	-0.016	30.161	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.008	0.007	28.135	0.149	0.149	0.000	0.000	0.000	0.000
42	A	50	PRO	0	0.046	0.030	29.340	-0.216	-0.216	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.853	-0.947	24.593	-11.345	-11.345	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.791	-0.896	23.899	-13.892	-13.892	0.000	0.000	0.000	0.000
45	A	53	ALA	0	-0.011	-0.005	25.910	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	54	GLY	0	0.019	-0.002	26.809	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	55	ALA	0	-0.024	-0.003	21.717	-0.309	-0.309	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.009	-0.004	22.925	-0.452	-0.452	0.000	0.000	0.000	0.000
49	A	57	VAL	0	-0.005	0.006	24.990	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	58	ALA	0	0.017	0.033	21.870	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	59	ALA	0	-0.011	0.010	20.481	-0.609	-0.609	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.763	-0.878	21.481	-13.416	-13.416	0.000	0.000	0.000	0.000
53	A	61	SER	0	-0.062	-0.034	23.978	0.341	0.341	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.035	-0.042	19.777	-0.356	-0.356	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.030	-0.011	16.076	-0.713	-0.713	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.009	0.025	18.637	-0.501	-0.501	0.000	0.000	0.000	0.000
57	A	65	THR	0	0.003	-0.009	19.445	0.970	0.970	0.000	0.000	0.000	0.000
58	A	66	TRP	0	0.009	0.002	21.434	-0.483	-0.483	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.060	-0.038	21.679	0.012	0.012	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.020	-0.009	15.353	-0.769	-0.769	0.000	0.000	0.000	0.000
61	A	69	VAL	0	0.017	0.001	16.210	0.651	0.651	0.000	0.000	0.000	0.000
62	A	70	TRP	0	0.015	-0.009	13.611	-1.385	-1.385	0.000	0.000	0.000	0.000
63	A	71	THR	0	0.019	0.002	12.527	-1.614	-1.614	0.000	0.000	0.000	0.000
64	A	72	ASP	-1	-0.878	-0.927	11.850	-23.240	-23.240	0.000	0.000	0.000	0.000
65	A	73	GLY	0	-0.014	-0.011	8.219	-2.230	-2.230	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.085	-0.037	7.668	-3.278	-3.278	0.000	0.000	0.000	0.000
67	A	75	THR	0	-0.005	0.000	9.317	0.975	0.975	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.026	-0.012	7.180	-2.608	-2.608	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.089	0.030	8.151	2.649	2.649	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.837	-0.916	8.991	-26.537	-26.537	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.769	0.889	10.301	25.021	25.021	0.000	0.000	0.000	0.000
72	A	80	TYR	0	-0.007	-0.006	12.231	0.577	0.577	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.795	0.914	12.550	24.317	24.317	0.000	0.000	0.000	0.000
74	A	82	GLY	0	0.046	0.023	16.158	0.204	0.204	0.000	0.000	0.000	0.000
75	A	83	ARG	1	0.832	0.912	13.026	20.138	20.138	0.000	0.000	0.000	0.000
76	A	84	CYS	0	0.012	0.012	20.132	0.877	0.877	0.000	0.000	0.000	0.000
77	A	85	TYR	0	0.007	-0.005	22.164	-0.323	-0.323	0.000	0.000	0.000	0.000
78	A	86	HIS	0	0.015	0.012	23.393	0.186	0.186	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.011	-0.009	26.546	0.024	0.024	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.766	-0.834	29.621	-9.083	-9.083	0.000	0.000	0.000	0.000
81	A	89	PRO	0	0.016	-0.010	33.314	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.044	-0.014	36.263	0.050	0.050	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.006	-0.009	39.120	0.087	0.087	0.000	0.000	0.000	0.000
84	A	92	GLY	0	-0.024	-0.017	42.193	0.078	0.078	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.918	-0.953	41.618	-7.221	-7.221	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.946	-0.974	41.971	-7.528	-7.528	0.000	0.000	0.000	0.000
87	A	95	ASN	0	-0.067	-0.028	36.125	-0.223	-0.223	0.000	0.000	0.000	0.000
88	A	96	GLN	0	0.064	0.036	37.032	-0.175	-0.175	0.000	0.000	0.000	0.000
89	A	97	TYR	0	-0.003	-0.012	32.948	0.016	0.016	0.000	0.000	0.000	0.000
90	A	98	ILE	0	-0.040	-0.006	32.672	0.063	0.063	0.000	0.000	0.000	0.000
91	A	99	CYS	0	-0.032	-0.011	28.257	-0.106	-0.106	0.000	0.000	0.000	0.000
92	A	100	TYR	0	-0.034	-0.034	27.790	0.160	0.160	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.004	-0.010	23.462	-0.486	-0.486	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.002	0.005	21.493	0.457	0.457	0.000	0.000	0.000	0.000
95	A	103	TYR	0	-0.011	-0.035	20.898	-0.434	-0.434	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.045	0.029	16.667	0.629	0.629	0.000	0.000	0.000	0.000
97	A	105	LEU	0	0.028	0.005	19.510	0.308	0.308	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.844	-0.922	16.642	-17.932	-17.932	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.076	-0.025	18.228	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.076	-0.035	21.220	0.560	0.560	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.859	-0.918	24.781	-10.833	-10.833	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.896	-0.956	25.818	-11.878	-11.878	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.015	0.009	29.198	0.250	0.250	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.062	-0.030	30.327	0.489	0.489	0.000	0.000	0.000	0.000
105	A	113	VAL	0	0.018	-0.006	31.241	-0.236	-0.236	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.043	-0.024	32.947	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	115	ASN	0	0.053	0.053	26.082	-0.201	-0.201	0.000	0.000	0.000	0.000
108	A	116	MET	0	0.023	0.024	28.368	-0.247	-0.247	0.000	0.000	0.000	0.000
109	A	117	PHE	0	-0.019	-0.033	29.164	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	118	THR	0	-0.037	-0.027	28.708	0.098	0.098	0.000	0.000	0.000	0.000
111	A	119	SER	0	0.005	0.007	24.820	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.029	-0.011	26.775	0.005	0.005	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.030	-0.042	28.399	0.141	0.141	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.019	0.023	30.424	0.235	0.235	0.000	0.000	0.000	0.000
115	A	123	ASN	0	0.014	-0.002	27.384	0.597	0.597	0.000	0.000	0.000	0.000
116	A	124	VAL	0	0.002	0.002	27.410	0.297	0.297	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.009	0.000	30.351	0.142	0.142	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.019	0.002	33.506	0.328	0.328	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.026	-0.007	27.385	0.102	0.102	0.000	0.000	0.000	0.000
120	A	128	LYS	1	0.958	0.964	32.741	9.179	9.179	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.012	0.017	30.854	0.213	0.213	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.003	0.001	31.184	0.004	0.004	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.894	0.950	34.765	7.935	7.935	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.030	-0.020	37.295	0.222	0.222	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.008	0.004	31.528	-0.230	-0.230	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.791	0.886	35.783	7.892	7.892	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.016	0.011	31.601	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.739	-0.846	34.860	-7.794	-7.794	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.771	-0.885	34.536	-8.715	-8.715	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.035	0.012	29.954	-0.304	-0.304	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.810	0.922	25.711	12.029	12.029	0.000	0.000	0.000	0.000
132	A	140	ILE	0	0.054	0.017	28.936	-0.464	-0.464	0.000	0.000	0.000	0.000
133	A	141	PRO	0	0.027	0.039	25.885	0.394	0.394	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.059	0.006	28.870	0.048	0.048	0.000	0.000	0.000	0.000
135	A	143	ALA	0	-0.008	-0.007	26.401	0.191	0.191	0.000	0.000	0.000	0.000
136	A	144	TYR	0	0.028	0.000	27.074	0.079	0.079	0.000	0.000	0.000	0.000
137	A	145	VAL	0	0.008	0.016	28.760	0.256	0.256	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.898	0.943	31.491	9.179	9.179	0.000	0.000	0.000	0.000
139	A	147	THR	0	-0.041	-0.017	28.641	0.095	0.095	0.000	0.000	0.000	0.000
140	A	148	PHE	0	-0.003	0.008	31.231	0.179	0.179	0.000	0.000	0.000	0.000
141	A	149	GLN	0	-0.041	-0.011	35.335	0.097	0.097	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.058	0.034	38.888	0.144	0.144	0.000	0.000	0.000	0.000
143	A	151	PRO	0	-0.058	-0.032	40.453	0.083	0.083	0.000	0.000	0.000	0.000
144	A	152	PRO	0	-0.035	0.005	44.228	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	153	HIS	0	-0.046	-0.024	46.508	0.082	0.082	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.044	0.013	47.386	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.036	-0.017	48.216	0.138	0.138	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.002	0.009	50.175	0.055	0.055	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.060	0.027	49.732	0.136	0.136	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.803	-0.889	52.217	-5.912	-5.912	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.751	0.849	54.046	5.855	5.855	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.828	-0.896	54.720	-5.735	-5.735	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.809	0.923	52.839	6.153	6.153	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.052	-0.029	57.481	0.110	0.110	0.000	0.000	0.000	0.000
155	A	163	ASN	0	-0.007	0.003	59.980	0.076	0.076	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.792	0.898	60.053	5.236	5.236	0.000	0.000	0.000	0.000
157	A	165	TYR	0	-0.010	-0.041	57.641	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.000	0.000	60.448	0.075	0.075	0.000	0.000	0.000	0.000
159	A	167	ARG	1	0.826	0.892	61.225	5.127	5.127	0.000	0.000	0.000	0.000
160	A	168	PRO	0	0.004	0.021	58.782	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.025	0.003	57.183	0.109	0.109	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.020	0.017	60.141	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	171	GLY	0	0.032	0.014	60.650	0.013	0.013	0.000	0.000	0.000	0.000
164	A	172	CYS	0	-0.026	0.001	61.704	0.047	0.047	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.061	-0.033	59.836	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.052	0.021	62.121	0.062	0.062	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.798	0.889	60.927	5.201	5.201	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.065	0.023	66.561	0.064	0.064	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.746	0.835	57.943	5.557	5.557	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.037	-0.014	60.473	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.020	0.007	64.549	0.064	0.064	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.023	0.003	67.327	0.083	0.083	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.070	0.024	67.574	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.032	0.007	67.468	0.011	0.011	0.000	0.000	0.000	0.000
175	A	183	LYS	1	1.007	1.011	68.498	4.263	4.263	0.000	0.000	0.000	0.000
176	A	184	ASN	0	0.000	0.002	71.522	0.080	0.080	0.000	0.000	0.000	0.000
177	A	185	TYR	0	0.065	0.021	62.716	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	186	GLY	0	0.052	0.030	68.357	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.906	0.938	69.420	4.294	4.294	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.002	0.000	69.171	0.029	0.029	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.041	0.008	65.558	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	190	TYR	0	-0.051	-0.055	68.263	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.849	-0.919	71.175	-4.283	-4.283	0.000	0.000	0.000	0.000
184	A	192	CYS	0	-0.063	-0.028	67.630	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.006	0.000	64.689	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	194	ARG	1	0.802	0.881	68.693	4.247	4.247	0.000	0.000	0.000	0.000
187	A	195	GLY	0	-0.015	0.002	72.012	0.043	0.043	0.000	0.000	0.000	0.000
188	A	196	GLY	0	0.034	0.018	70.041	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.034	-0.007	65.087	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.721	-0.810	61.997	-5.102	-5.102	0.000	0.000	0.000	0.000
191	A	199	PHE	0	0.022	-0.003	57.554	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.028	-0.008	62.147	0.070	0.070	0.000	0.000	0.000	0.000
193	A	201	LYS	1	0.831	0.931	55.623	5.682	5.682	0.000	0.000	0.000	0.000
194	A	202	ASP	-1	-0.691	-0.811	58.111	-5.332	-5.332	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.734	-0.851	58.464	-5.473	-5.473	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.746	-0.840	53.172	-5.782	-5.782	0.000	0.000	0.000	0.000
197	A	205	ASN	0	0.013	0.006	54.809	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.064	-0.014	56.850	0.078	0.078	0.000	0.000	0.000	0.000
199	A	207	ASN	0	0.067	0.040	54.005	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	208	SER	0	0.039	0.002	57.678	0.105	0.105	0.000	0.000	0.000	0.000
201	A	209	GLN	0	-0.002	-0.007	59.365	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	210	PRO	0	-0.013	-0.022	62.460	0.048	0.048	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.033	0.035	63.131	0.056	0.056	0.000	0.000	0.000	0.000
204	A	212	MET	0	-0.053	-0.009	63.641	0.083	0.083	0.000	0.000	0.000	0.000
205	A	213	ARG	1	0.941	0.994	61.745	5.078	5.078	0.000	0.000	0.000	0.000
206	A	214	TRP	0	0.059	0.018	58.611	0.055	0.055	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.954	0.996	61.214	5.124	5.124	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.853	-0.931	62.971	-4.848	-4.848	0.000	0.000	0.000	0.000
209	A	217	ARG	1	0.791	0.855	58.797	5.481	5.481	0.000	0.000	0.000	0.000
210	A	218	PHE	0	0.004	-0.011	56.930	0.038	0.038	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.033	0.030	63.054	0.015	0.015	0.000	0.000	0.000	0.000
212	A	220	PHE	0	0.004	-0.015	66.347	0.052	0.052	0.000	0.000	0.000	0.000
213	A	221	CYS	0	-0.066	-0.039	64.168	0.040	0.040	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.042	0.036	64.565	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.947	-0.970	66.104	-4.423	-4.423	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.038	-0.023	68.440	0.046	0.046	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.014	-0.010	63.301	0.036	0.036	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.009	-0.016	64.000	0.019	0.019	0.000	0.000	0.000	0.000
219	A	227	LYS	1	0.923	0.974	69.155	4.314	4.314	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.029	0.003	69.491	0.053	0.053	0.000	0.000	0.000	0.000
221	A	229	GLN	0	0.019	0.025	65.882	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.043	-0.024	69.861	0.024	0.024	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.826	-0.868	73.153	-4.230	-4.230	0.000	0.000	0.000	0.000
224	A	232	THR	0	-0.011	-0.026	71.070	0.013	0.013	0.000	0.000	0.000	0.000
225	A	233	GLY	0	-0.010	0.014	71.960	0.009	0.009	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.835	-0.886	67.364	-4.825	-4.825	0.000	0.000	0.000	0.000
227	A	235	ILE	0	0.010	-0.001	62.276	0.015	0.015	0.000	0.000	0.000	0.000
228	A	236	LYS	1	0.806	0.922	64.403	4.772	4.772	0.000	0.000	0.000	0.000
229	A	237	GLY	0	0.046	0.018	60.977	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	238	HIS	1	0.808	0.870	60.988	5.309	5.309	0.000	0.000	0.000	0.000
231	A	239	TYR	0	0.020	-0.007	55.824	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.037	-0.009	57.608	0.057	0.057	0.000	0.000	0.000	0.000
233	A	241	ASN	0	-0.033	-0.028	53.484	-0.197	-0.197	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.011	0.006	51.427	0.080	0.080	0.000	0.000	0.000	0.000
235	A	243	THR	0	-0.028	-0.033	50.119	-0.120	-0.120	0.000	0.000	0.000	0.000
236	A	244	ALA	0	-0.071	-0.045	50.447	0.182	0.182	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.010	0.011	49.811	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	246	THR	0	0.030	0.020	47.745	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	247	CYS	0	0.063	0.027	43.438	0.056	0.056	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.821	-0.919	47.099	-6.763	-6.763	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.906	-0.955	49.896	-5.858	-5.858	0.000	0.000	0.000	0.000
242	A	250	MET	0	-0.041	-0.001	45.714	0.112	0.112	0.000	0.000	0.000	0.000
243	A	251	MET	0	0.025	0.017	47.988	0.067	0.067	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.906	0.950	50.978	5.909	5.909	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.791	0.907	54.063	6.078	6.078	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.056	0.021	51.949	0.102	0.102	0.000	0.000	0.000	0.000
247	A	255	VAL	0	0.018	0.010	52.938	0.065	0.065	0.000	0.000	0.000	0.000
248	A	256	PHE	0	-0.046	-0.021	55.354	0.106	0.106	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.001	-0.008	56.429	0.098	0.098	0.000	0.000	0.000	0.000
250	A	258	ARG	1	0.919	0.956	54.287	5.924	5.924	0.000	0.000	0.000	0.000
251	A	259	GLU	-1	-0.962	-0.984	57.469	-5.179	-5.179	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.061	-0.032	60.624	0.096	0.096	0.000	0.000	0.000	0.000
253	A	261	GLY	0	0.025	0.027	60.361	0.078	0.078	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.047	-0.010	59.088	0.019	0.019	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.046	0.017	58.077	-0.096	-0.096	0.000	0.000	0.000	0.000
256	A	264	ILE	0	-0.054	-0.017	54.548	-0.097	-0.097	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.000	0.012	52.035	0.104	0.104	0.000	0.000	0.000	0.000
258	A	266	MET	0	-0.060	-0.031	52.183	0.007	0.007	0.000	0.000	0.000	0.000
259	A	267	HIS	0	0.008	-0.003	45.089	0.061	0.061	0.000	0.000	0.000	0.000
260	A	268	ASP	-1	-0.778	-0.881	49.001	-6.278	-6.278	0.000	0.000	0.000	0.000
261	A	269	TYR	0	-0.024	-0.025	41.353	0.024	0.024	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.011	0.007	41.835	-0.170	-0.170	0.000	0.000	0.000	0.000
263	A	271	THR	0	-0.054	-0.034	43.870	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.008	0.015	46.146	0.033	0.033	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.023	0.019	42.033	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	274	PHE	0	0.084	0.010	37.927	0.093	0.093	0.000	0.000	0.000	0.000
267	A	275	THR	0	0.039	0.035	37.638	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.037	0.035	39.445	0.061	0.061	0.000	0.000	0.000	0.000
269	A	277	ASN	0	0.016	-0.014	41.971	0.289	0.289	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.032	0.017	37.708	0.093	0.093	0.000	0.000	0.000	0.000
271	A	279	THR	0	-0.019	-0.004	41.010	0.040	0.040	0.000	0.000	0.000	0.000
272	A	280	LEU	0	-0.014	-0.023	42.950	0.141	0.141	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.007	-0.005	42.369	0.213	0.213	0.000	0.000	0.000	0.000
274	A	282	HIS	0	-0.003	-0.004	39.063	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	283	TYR	0	0.048	0.024	44.029	0.181	0.181	0.000	0.000	0.000	0.000
276	A	284	CYS	0	-0.066	-0.045	47.569	0.198	0.198	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.845	0.917	42.215	7.532	7.532	0.000	0.000	0.000	0.000
278	A	286	ASP	-1	-0.921	-0.955	45.829	-7.030	-7.030	0.000	0.000	0.000	0.000
279	A	287	ASN	0	-0.100	-0.055	48.379	0.274	0.274	0.000	0.000	0.000	0.000
280	A	288	GLY	0	-0.007	0.015	50.992	0.144	0.144	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.046	-0.019	52.022	0.107	0.107	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.005	-0.005	51.294	-0.129	-0.129	0.000	0.000	0.000	0.000
283	A	291	LEU	0	0.010	-0.006	46.461	0.090	0.090	0.000	0.000	0.000	0.000
284	A	292	HIS	0	0.016	-0.002	49.679	-0.069	-0.069	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.023	0.014	45.831	0.019	0.019	0.000	0.000	0.000	0.000
286	A	294	HIS	0	-0.076	-0.051	49.171	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.902	0.967	46.901	6.551	6.551	0.000	0.000	0.000	0.000
288	A	296	ALA	0	0.023	-0.001	48.236	0.013	0.013	0.000	0.000	0.000	0.000
289	A	297	MET	0	0.010	-0.007	45.676	-0.163	-0.163	0.000	0.000	0.000	0.000
290	A	298	HIS	0	-0.013	-0.026	45.164	0.116	0.116	0.000	0.000	0.000	0.000
291	A	299	ALA	0	0.000	0.015	45.364	-0.111	-0.111	0.000	0.000	0.000	0.000
292	A	300	VAL	0	-0.070	-0.038	44.988	0.054	0.054	0.000	0.000	0.000	0.000
293	A	301	ILE	0	-0.024	-0.010	40.241	-0.097	-0.097	0.000	0.000	0.000	0.000
294	A	302	ASP	-1	-0.754	-0.875	41.851	-7.273	-7.273	0.000	0.000	0.000	0.000
295	A	303	ARG	1	0.816	0.909	43.593	6.310	6.310	0.000	0.000	0.000	0.000
296	A	304	GLN	0	0.027	0.008	44.514	0.126	0.126	0.000	0.000	0.000	0.000
297	A	305	LYS	1	0.890	0.947	43.283	6.941	6.941	0.000	0.000	0.000	0.000
298	A	306	ASN	0	0.003	-0.009	41.376	-0.114	-0.114	0.000	0.000	0.000	0.000
299	A	307	HIS	0	0.012	0.004	37.495	-0.218	-0.218	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.010	0.023	38.436	0.200	0.200	0.000	0.000	0.000	0.000
301	A	309	MET	0	-0.029	-0.021	35.291	-0.271	-0.271	0.000	0.000	0.000	0.000
302	A	310	HIS	0	0.005	0.003	38.486	0.120	0.120	0.000	0.000	0.000	0.000
303	A	311	PHE	0	0.034	0.011	39.972	-0.093	-0.093	0.000	0.000	0.000	0.000
304	A	312	ARG	1	0.881	0.908	38.500	8.000	8.000	0.000	0.000	0.000	0.000
305	A	313	VAL	0	-0.007	0.012	35.013	-0.128	-0.128	0.000	0.000	0.000	0.000
306	A	314	LEU	0	-0.016	-0.011	37.658	-0.083	-0.083	0.000	0.000	0.000	0.000
307	A	315	ALA	0	-0.010	0.006	39.978	0.052	0.052	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.840	0.899	34.827	9.044	9.044	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.032	0.014	36.251	-0.065	-0.065	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.044	-0.017	37.327	0.010	0.010	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.771	0.868	39.757	7.833	7.833	0.000	0.000	0.000	0.000
312	A	320	LEU	0	-0.005	0.013	33.657	0.024	0.024	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.024	-0.021	37.666	0.102	0.102	0.000	0.000	0.000	0.000
314	A	322	GLY	0	0.019	0.025	39.225	0.087	0.087	0.000	0.000	0.000	0.000
315	A	323	GLY	0	0.035	-0.022	42.477	0.070	0.070	0.000	0.000	0.000	0.000
316	A	324	ASP	-1	-0.714	-0.836	46.010	-6.724	-6.724	0.000	0.000	0.000	0.000
317	A	325	HIS	1	0.742	0.851	48.740	6.135	6.135	0.000	0.000	0.000	0.000
318	A	326	ILE	0	0.059	0.027	44.732	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	327	HIS	0	-0.028	-0.017	48.771	0.150	0.150	0.000	0.000	0.000	0.000
320	A	328	SER	0	0.057	0.027	48.956	-0.128	-0.128	0.000	0.000	0.000	0.000
321	A	329	GLY	0	-0.016	-0.004	50.092	-0.067	-0.067	0.000	0.000	0.000	0.000
322	A	330	THR	0	-0.004	-0.025	52.772	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.024	0.043	53.275	0.086	0.086	0.000	0.000	0.000	0.000
324	A	332	VAL	0	0.025	0.006	55.689	0.048	0.048	0.000	0.000	0.000	0.000
325	A	333	GLY	0	-0.009	0.004	58.506	0.120	0.120	0.000	0.000	0.000	0.000
326	A	334	LYS	1	0.899	0.941	58.938	5.363	5.363	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.076	-0.043	54.120	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	336	GLU	-1	-0.751	-0.842	50.478	-6.335	-6.335	0.000	0.000	0.000	0.000
329	A	337	GLY	0	0.021	-0.002	50.459	-0.112	-0.112	0.000	0.000	0.000	0.000
330	A	338	GLU	-1	-0.831	-0.905	49.535	-6.044	-6.044	0.000	0.000	0.000	0.000
331	A	339	ARG	1	0.838	0.892	50.353	5.663	5.663	0.000	0.000	0.000	0.000
332	A	340	ASP	-1	-0.844	-0.922	48.349	-6.452	-6.452	0.000	0.000	0.000	0.000
333	A	341	ILE	0	0.001	0.001	44.618	-0.132	-0.132	0.000	0.000	0.000	0.000
334	A	342	THR	0	-0.080	-0.065	46.057	-0.119	-0.119	0.000	0.000	0.000	0.000
335	A	343	LEU	0	-0.001	-0.010	47.940	-0.059	-0.059	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.022	0.021	44.582	-0.072	-0.072	0.000	0.000	0.000	0.000
337	A	345	PHE	0	-0.024	-0.018	43.139	-0.130	-0.130	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.044	-0.021	44.141	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	347	ASP	-1	-0.771	-0.863	44.351	-6.964	-6.964	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.023	-0.012	38.628	-0.126	-0.126	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.049	-0.009	41.351	-0.139	-0.139	0.000	0.000	0.000	0.000
342	A	350	ARG	1	0.846	0.917	43.969	6.438	6.438	0.000	0.000	0.000	0.000
343	A	351	ASP	-1	-0.834	-0.910	43.659	-6.989	-6.989	0.000	0.000	0.000	0.000
344	A	352	ASP	-1	-0.868	-0.936	40.046	-8.267	-8.267	0.000	0.000	0.000	0.000
345	A	353	TYR	0	-0.056	-0.062	36.492	-0.385	-0.385	0.000	0.000	0.000	0.000
346	A	354	THR	0	0.009	0.011	39.059	0.203	0.203	0.000	0.000	0.000	0.000
347	A	355	GLU	-1	-0.873	-0.921	37.999	-8.424	-8.424	0.000	0.000	0.000	0.000
348	A	356	LYS	1	0.903	0.956	34.618	8.983	8.983	0.000	0.000	0.000	0.000
349	A	357	ASP	-1	-0.753	-0.852	37.837	-7.239	-7.239	0.000	0.000	0.000	0.000
350	A	358	ARG	1	0.857	0.899	35.939	8.736	8.736	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.072	-0.037	40.892	0.104	0.104	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.843	0.898	44.097	7.174	7.174	0.000	0.000	0.000	0.000
353	A	361	GLY	0	-0.009	-0.004	41.194	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	362	ILE	0	-0.076	-0.023	37.912	-0.190	-0.190	0.000	0.000	0.000	0.000
355	A	363	TYR	0	-0.028	-0.033	34.221	0.057	0.057	0.000	0.000	0.000	0.000
356	A	364	PHE	0	-0.035	-0.024	29.557	-0.202	-0.202	0.000	0.000	0.000	0.000
357	A	365	THR	0	0.015	0.013	33.941	0.267	0.267	0.000	0.000	0.000	0.000
358	A	366	GLN	0	-0.049	-0.026	33.107	-0.419	-0.419	0.000	0.000	0.000	0.000
359	A	367	SER	0	-0.006	-0.014	34.439	0.168	0.168	0.000	0.000	0.000	0.000
360	A	368	TRP	0	0.024	0.012	35.126	-0.331	-0.331	0.000	0.000	0.000	0.000
361	A	369	VAL	0	-0.015	0.013	34.049	-0.043	-0.043	0.000	0.000	0.000	0.000
362	A	370	SER	0	-0.050	-0.039	37.296	0.026	0.026	0.000	0.000	0.000	0.000
363	A	371	THR	0	-0.018	-0.011	37.584	0.095	0.095	0.000	0.000	0.000	0.000
364	A	372	PRO	0	-0.011	-0.004	40.194	0.071	0.071	0.000	0.000	0.000	0.000
365	A	373	GLY	0	0.061	0.052	43.339	-0.119	-0.119	0.000	0.000	0.000	0.000
366	A	374	VAL	0	-0.043	-0.035	44.039	0.132	0.132	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.013	0.004	46.830	0.028	0.028	0.000	0.000	0.000	0.000
368	A	376	PRO	0	-0.008	0.008	49.431	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.019	-0.018	50.750	0.164	0.164	0.000	0.000	0.000	0.000
370	A	378	ALA	0	0.070	0.059	53.363	-0.060	-0.060	0.000	0.000	0.000	0.000
371	A	379	SER	0	-0.005	-0.019	55.465	0.158	0.158	0.000	0.000	0.000	0.000
372	A	380	GLY	0	-0.022	-0.018	56.189	-0.085	-0.085	0.000	0.000	0.000	0.000
373	A	381	GLY	0	-0.044	-0.035	58.725	-0.018	-0.018	0.000	0.000	0.000	0.000
374	A	382	ILE	0	-0.005	0.018	59.669	0.018	0.018	0.000	0.000	0.000	0.000
375	A	383	HIS	0	-0.005	-0.033	62.995	0.063	0.063	0.000	0.000	0.000	0.000
376	A	384	VAL	0	0.076	0.031	66.079	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	385	TRP	0	-0.057	-0.028	68.289	0.004	0.004	0.000	0.000	0.000	0.000
378	A	386	HIS	0	0.024	0.018	62.698	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	387	MET	0	-0.014	0.024	63.274	-0.118	-0.118	0.000	0.000	0.000	0.000
380	A	388	PRO	0	0.025	0.021	63.535	-0.070	-0.070	0.000	0.000	0.000	0.000
381	A	389	ALA	0	0.050	0.021	61.032	-0.061	-0.061	0.000	0.000	0.000	0.000
382	A	390	LEU	0	-0.035	-0.017	58.505	-0.110	-0.110	0.000	0.000	0.000	0.000
383	A	391	THR	0	-0.016	-0.030	58.529	-0.097	-0.097	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.891	-0.912	58.167	-5.631	-5.631	0.000	0.000	0.000	0.000
385	A	393	ILE	0	-0.014	0.003	54.080	-0.077	-0.077	0.000	0.000	0.000	0.000
386	A	394	PHE	0	-0.010	-0.008	52.038	-0.127	-0.127	0.000	0.000	0.000	0.000
387	A	395	GLY	0	0.057	0.049	54.387	-0.100	-0.100	0.000	0.000	0.000	0.000
388	A	396	ASP	-1	-0.767	-0.875	56.912	-5.414	-5.414	0.000	0.000	0.000	0.000
389	A	397	ASP	-1	-0.830	-0.891	52.393	-6.027	-6.027	0.000	0.000	0.000	0.000
390	A	398	SER	0	0.001	-0.015	53.034	-0.109	-0.109	0.000	0.000	0.000	0.000
391	A	399	VAL	0	-0.017	-0.005	54.840	0.107	0.107	0.000	0.000	0.000	0.000
392	A	400	LEU	0	0.034	0.021	56.585	-0.063	-0.063	0.000	0.000	0.000	0.000
393	A	401	GLN	0	-0.028	-0.029	56.226	0.077	0.077	0.000	0.000	0.000	0.000
394	A	402	PHE	0	0.062	0.024	60.426	-0.024	-0.024	0.000	0.000	0.000	0.000
395	A	403	GLY	0	-0.009	-0.004	62.935	0.062	0.062	0.000	0.000	0.000	0.000
396	A	404	GLY	0	-0.027	-0.017	64.378	0.078	0.078	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.051	0.025	65.976	0.073	0.073	0.000	0.000	0.000	0.000
398	A	406	THR	0	-0.023	-0.011	66.782	0.055	0.055	0.000	0.000	0.000	0.000
399	A	407	LEU	0	-0.033	-0.047	67.096	0.058	0.058	0.000	0.000	0.000	0.000
400	A	408	GLY	0	-0.039	-0.007	70.126	0.053	0.053	0.000	0.000	0.000	0.000
401	A	409	HIS	0	0.012	0.017	71.802	0.035	0.035	0.000	0.000	0.000	0.000
402	A	410	PRO	0	-0.001	0.006	74.105	0.019	0.019	0.000	0.000	0.000	0.000
403	A	411	TRP	0	-0.024	-0.020	77.415	0.049	0.049	0.000	0.000	0.000	0.000
404	A	412	GLY	0	0.016	0.013	75.260	0.015	0.015	0.000	0.000	0.000	0.000
405	A	413	ASN	0	-0.036	-0.047	71.074	0.008	0.008	0.000	0.000	0.000	0.000
406	A	414	ALA	0	0.054	0.042	72.187	-0.046	-0.046	0.000	0.000	0.000	0.000
407	A	415	PRO	0	0.034	0.007	73.891	-0.032	-0.032	0.000	0.000	0.000	0.000
408	A	416	GLY	0	0.052	0.023	72.036	-0.020	-0.020	0.000	0.000	0.000	0.000
409	A	417	ALA	0	-0.069	-0.024	69.439	-0.058	-0.058	0.000	0.000	0.000	0.000
410	A	418	VAL	0	0.047	0.029	70.249	-0.045	-0.045	0.000	0.000	0.000	0.000
411	A	419	ALA	0	-0.019	0.003	72.269	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	420	ASN	0	-0.043	-0.046	66.838	-0.058	-0.058	0.000	0.000	0.000	0.000
413	A	421	ARG	1	0.736	0.821	67.813	4.706	4.706	0.000	0.000	0.000	0.000
414	A	422	VAL	0	0.021	0.011	69.247	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	423	ALA	0	-0.007	-0.003	68.972	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	424	LEU	0	0.017	-0.005	62.855	-0.026	-0.026	0.000	0.000	0.000	0.000
417	A	425	GLU	-1	-0.820	-0.901	66.743	-4.759	-4.759	0.000	0.000	0.000	0.000
418	A	426	ALA	0	0.029	0.024	68.695	0.011	0.011	0.000	0.000	0.000	0.000
419	A	427	CYS	0	-0.082	-0.040	65.579	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	428	VAL	0	0.001	-0.008	63.395	-0.034	-0.034	0.000	0.000	0.000	0.000
421	A	429	GLN	0	-0.044	-0.017	65.881	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	430	ALA	0	0.011	-0.001	69.041	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	431	ARG	1	0.803	0.871	60.633	5.274	5.274	0.000	0.000	0.000	0.000
424	A	432	ASN	0	-0.015	-0.009	64.193	-0.106	-0.106	0.000	0.000	0.000	0.000
425	A	433	GLU	-1	-0.926	-0.955	66.343	-4.461	-4.461	0.000	0.000	0.000	0.000
426	A	434	GLY	0	-0.024	-0.003	66.440	0.046	0.046	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.765	0.846	67.521	4.464	4.464	0.000	0.000	0.000	0.000
428	A	436	ASP	-1	-0.825	-0.914	64.671	-5.120	-5.120	0.000	0.000	0.000	0.000
429	A	437	LEU	0	-0.020	-0.022	62.293	0.058	0.058	0.000	0.000	0.000	0.000
430	A	438	ALA	0	0.000	0.006	62.286	0.024	0.024	0.000	0.000	0.000	0.000
431	A	439	ARG	1	0.797	0.897	64.362	4.856	4.856	0.000	0.000	0.000	0.000
432	A	440	GLU	-1	-0.811	-0.914	67.859	-4.549	-4.549	0.000	0.000	0.000	0.000
433	A	441	GLY	0	0.065	0.038	67.630	0.058	0.058	0.000	0.000	0.000	0.000
434	A	442	ASN	0	-0.021	-0.023	68.594	0.105	0.105	0.000	0.000	0.000	0.000
435	A	443	THR	0	-0.045	-0.030	71.259	0.060	0.060	0.000	0.000	0.000	0.000
436	A	444	ILE	0	0.064	0.038	69.002	0.058	0.058	0.000	0.000	0.000	0.000
437	A	445	ILE	0	0.028	0.018	68.979	0.040	0.040	0.000	0.000	0.000	0.000
438	A	446	ARG	1	0.879	0.939	72.786	4.443	4.443	0.000	0.000	0.000	0.000
439	A	447	GLU	-1	-0.798	-0.856	75.487	-4.280	-4.280	0.000	0.000	0.000	0.000
440	A	448	ALA	0	0.065	0.038	74.418	0.054	0.054	0.000	0.000	0.000	0.000
441	A	449	THR	0	-0.099	-0.068	76.371	0.055	0.055	0.000	0.000	0.000	0.000
442	A	450	LYS	1	0.850	0.928	78.406	4.086	4.086	0.000	0.000	0.000	0.000
443	A	451	TRP	0	0.033	0.015	74.945	0.057	0.057	0.000	0.000	0.000	0.000
444	A	452	SER	0	-0.002	0.013	77.007	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	453	PRO	0	0.029	0.003	78.799	-0.024	-0.024	0.000	0.000	0.000	0.000
446	A	454	GLU	-1	-0.848	-0.917	76.255	-4.145	-4.145	0.000	0.000	0.000	0.000
447	A	455	LEU	0	0.022	0.009	72.352	-0.048	-0.048	0.000	0.000	0.000	0.000
448	A	456	ALA	0	-0.004	0.009	75.548	-0.036	-0.036	0.000	0.000	0.000	0.000
449	A	457	ALA	0	0.074	0.038	77.688	-0.029	-0.029	0.000	0.000	0.000	0.000
450	A	458	ALA	0	-0.038	-0.024	72.559	-0.028	-0.028	0.000	0.000	0.000	0.000
451	A	459	CYS	0	-0.088	-0.046	73.615	-0.061	-0.061	0.000	0.000	0.000	0.000
452	A	460	GLU	-1	-0.933	-0.973	74.662	-4.069	-4.069	0.000	0.000	0.000	0.000
453	A	461	VAL	0	-0.026	-0.006	73.757	-0.008	-0.008	0.000	0.000	0.000	0.000
454	A	462	TRP	0	-0.018	-0.015	70.081	-0.039	-0.039	0.000	0.000	0.000	0.000
455	A	463	LYS	1	0.905	0.974	70.939	4.217	4.217	0.000	0.000	0.000	0.000
456	A	464	GLU	-1	-0.871	-0.952	71.512	-4.508	-4.508	0.000	0.000	0.000	0.000
457	A	465	ILE	0	-0.074	-0.024	66.835	-0.045	-0.045	0.000	0.000	0.000	0.000
458	A	466	LYS	1	0.897	0.957	65.007	4.751	4.751	0.000	0.000	0.000	0.000
459	A	467	PHE	0	-0.041	-0.033	60.930	0.032	0.032	0.000	0.000	0.000	0.000
460	A	468	GLU	-1	-0.857	-0.918	60.699	-5.087	-5.087	0.000	0.000	0.000	0.000
461	A	469	PHE	0	-0.027	-0.019	58.509	0.073	0.073	0.000	0.000	0.000	0.000
462	A	470	PRO	0	0.004	-0.003	55.975	-0.047	-0.047	0.000	0.000	0.000	0.000
463	A	471	ALA	0	0.008	0.023	51.496	0.002	0.002	0.000	0.000	0.000	0.000
464	A	472	MET	0	-0.060	-0.038	49.374	0.026	0.026	0.000	0.000	0.000	0.000
465	A	473	ASP	-1	-0.802	-0.880	44.781	-7.401	-7.401	0.000	0.000	0.000	0.000
466	A	474	THR	0	0.029	0.005	46.574	0.087	0.087	0.000	0.000	0.000	0.000
467	A	475	VAL	-1	-0.878	-0.932	42.330	-7.218	-7.218	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)