FMO DATABASE

FMODB ID: Z7Z2N

Calculation Name: 1A0E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cobalt (ii) ion

Ligand 3-letter code: CO

Ligand of Interest (LOI):

PDB ID: 1A0E

Chain ID: A

ChEMBL ID:

UniProt ID: P45687

Base Structure: X-ray

Registration Date: 2025-09-02

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	443
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8341582.484999
FMO2-HF: Nuclear repulsion	8165340.273449
FMO2-HF: Total energy	-176242.21155
FMO2-MP2: Total energy	-176763.04114

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-134.742	-129.129	14.027	-10.301	-9.338	-0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.724 / q_NPA : 0.845

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	3	PHE	0	-0.025	-0.021	3.796	14.086	15.592	-0.008	-0.657	-0.840	-0.001
4	A	4	PHE	0	-0.017	-0.015	3.490	9.376	9.641	0.002	-0.058	-0.209	0.000
5	A	5	PRO	0	-0.017	-0.004	2.478	-5.979	-5.179	0.393	-0.440	-0.754	-0.003
6	A	6	GLU	-1	-0.867	-0.944	3.560	-34.414	-34.168	-0.002	0.000	-0.244	-0.001
8	A	8	PRO	0	0.008	0.001	5.071	-7.525	-7.369	-0.001	-0.005	-0.149	0.000
87	A	87	GLU	-1	-0.666	-0.823	1.950	-120.078	-118.244	12.666	-8.492	-6.008	-0.110
91	A	91	LYS	1	0.788	0.900	2.327	67.924	68.730	0.977	-0.649	-1.134	0.000
7	A	7	ILE	0	-0.035	-0.003	5.769	4.067	4.067	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.847	0.914	6.670	27.618	27.618	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.015	0.001	8.034	2.081	2.081	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.029	-0.019	11.184	1.546	1.546	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.011	0.003	14.527	0.369	0.369	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.832	-0.888	16.752	-16.559	-16.559	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.011	0.023	19.930	0.566	0.566	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.843	0.896	23.394	9.844	9.844	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.954	-0.979	26.007	-10.150	-10.150	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.100	-0.059	19.803	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.004	-0.014	21.433	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.003	0.003	14.358	-0.295	-0.295	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.001	-0.001	16.082	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.035	-0.033	10.786	-0.404	-0.404	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.020	0.018	13.556	-1.190	-1.190	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.029	-0.010	14.984	0.634	0.634	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.854	0.906	18.762	15.308	15.308	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.058	-0.055	22.421	0.560	0.560	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.002	-0.015	17.710	0.770	0.770	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.862	-0.926	19.879	-14.914	-14.914	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.035	-0.034	16.785	0.484	0.484	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.861	-0.953	18.466	-16.020	-16.020	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.880	-0.907	21.737	-10.948	-10.948	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.042	-0.018	25.004	0.129	0.129	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.000	0.002	27.798	0.392	0.392	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.862	-0.920	30.663	-9.314	-9.314	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.022	-0.012	31.488	0.077	0.077	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.912	0.970	27.464	10.636	10.636	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.031	0.034	22.807	0.229	0.229	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.022	0.011	23.463	0.106	0.106	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.878	0.931	18.436	16.434	16.434	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.885	-0.945	22.030	-13.410	-13.410	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.116	-0.068	24.749	0.619	0.619	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.041	-0.022	23.542	0.282	0.282	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.827	0.895	22.428	12.380	12.380	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.008	0.005	19.244	0.154	0.154	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.021	-0.002	18.683	-0.774	-0.774	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.025	-0.013	14.402	0.328	0.328	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.059	0.047	17.691	0.191	0.191	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.019	0.000	14.482	-0.579	-0.579	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.038	-0.027	17.622	-0.840	-0.840	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.025	-0.005	19.711	-0.584	-0.584	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.056	-0.020	13.353	0.056	0.056	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.019	0.002	10.759	-0.998	-0.998	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.069	-0.025	15.298	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.047	-0.014	18.832	1.120	1.120	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.810	-0.907	18.020	-17.159	-17.159	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.029	0.017	20.107	0.182	0.182	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.867	0.926	22.676	11.673	11.673	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.834	-0.912	26.013	-10.539	-10.539	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.026	-0.028	29.196	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.023	-0.011	32.340	0.342	0.342	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.003	0.002	30.202	0.127	0.127	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.834	-0.914	26.966	-11.058	-11.058	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.057	-0.025	22.205	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.019	-0.024	22.340	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.068	-0.018	17.230	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.916	-0.945	14.796	-19.782	-19.782	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.885	0.925	12.652	18.835	18.835	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.047	0.045	8.403	1.529	1.529	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.022	-0.003	10.202	0.063	0.063	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.014	-0.034	13.148	1.027	1.027	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.931	0.984	12.501	23.437	23.437	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.027	-0.009	11.018	1.097	1.097	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.024	-0.004	17.254	0.466	0.466	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.846	-0.907	20.015	-13.690	-13.690	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.012	-0.029	19.532	-0.818	-0.818	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.031	-0.009	19.720	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.886	-0.931	16.156	-18.689	-18.689	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.851	0.927	14.857	15.263	15.263	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.034	-0.007	15.186	-0.915	-0.915	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.001	-0.017	13.791	-0.547	-0.547	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.016	0.016	10.761	-1.831	-1.831	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.857	0.936	10.218	15.865	15.865	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.008	0.001	11.798	-0.584	-0.584	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.877	-0.950	7.477	-30.996	-30.996	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.039	-0.016	6.877	-4.354	-4.354	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.021	-0.004	7.948	-0.996	-0.996	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.043	0.013	8.127	0.521	0.521	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.029	-0.021	5.584	0.808	0.808	0.000	0.000	0.000	0.000
89	A	89	CYS	0	-0.049	-0.024	8.366	2.236	2.236	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.900	-0.941	5.586	-44.753	-44.753	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.018	0.010	8.094	2.612	2.612	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.016	-0.010	11.426	1.878	1.878	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.052	-0.013	13.057	1.906	1.906	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.798	-0.907	13.966	-18.286	-18.286	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.047	-0.042	16.494	0.538	0.538	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.014	0.012	15.964	-0.789	-0.789	0.000	0.000	0.000	0.000
98	A	98	CYS	0	0.004	0.037	18.087	0.766	0.766	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.014	-0.021	19.484	-0.626	-0.626	0.000	0.000	0.000	0.000
100	A	100	HIS	1	0.876	0.916	21.446	13.387	13.387	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.736	-0.865	22.915	-11.886	-11.886	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.780	0.870	23.772	10.826	10.826	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.804	-0.875	20.119	-14.079	-14.079	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.003	0.002	17.812	-0.607	-0.607	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.007	0.008	19.251	-0.473	-0.473	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.008	0.011	21.491	0.502	0.502	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.807	-0.890	24.366	-9.996	-9.996	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.041	0.017	28.076	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.856	0.903	30.294	9.585	9.585	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.016	0.004	33.381	0.292	0.292	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.089	0.057	32.037	-0.307	-0.307	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.951	0.976	32.294	8.291	8.291	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.880	-0.927	30.848	-10.379	-10.379	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.040	0.009	28.078	-0.408	-0.408	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.017	0.008	27.433	-0.585	-0.585	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.995	1.001	27.336	9.563	9.563	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.041	-0.011	23.595	-0.365	-0.365	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.014	0.007	22.928	-0.541	-0.541	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.792	-0.885	22.627	-12.181	-12.181	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.853	0.921	21.117	12.317	12.317	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.012	0.007	18.107	-0.663	-0.663	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.001	0.005	17.946	-0.807	-0.807	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.820	-0.895	19.463	-14.679	-14.679	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.957	0.989	12.922	21.163	21.163	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.001	-0.011	14.637	-1.376	-1.376	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.830	0.890	15.688	13.195	13.195	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.977	-0.994	14.970	-19.154	-19.154	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.809	0.882	6.643	35.066	35.066	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.022	-0.003	12.437	-0.561	-0.561	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.906	0.961	15.120	15.262	15.262	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.883	-0.919	9.904	-29.601	-29.601	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.008	0.016	10.400	-1.359	-1.359	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.001	-0.004	12.666	0.436	0.436	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.035	-0.007	12.255	1.337	1.337	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.875	0.943	15.275	16.832	16.832	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.000	0.017	18.633	-0.292	-0.292	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.018	-0.003	20.728	0.569	0.569	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.018	-0.035	23.026	0.547	0.547	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.052	0.041	23.706	-0.562	-0.562	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.037	-0.039	25.223	0.501	0.501	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.027	0.012	26.783	-0.349	-0.349	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.032	-0.026	26.705	0.526	0.526	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.008	0.000	29.288	0.145	0.145	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.058	0.017	27.776	0.296	0.296	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.014	0.008	29.412	0.031	0.031	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.021	0.022	31.533	0.192	0.192	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.046	0.008	33.355	0.173	0.173	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.835	0.922	33.007	9.506	9.506	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.029	-0.040	33.335	0.242	0.242	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.051	-0.023	37.932	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.005	0.003	39.967	0.088	0.088	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.102	0.066	40.030	0.135	0.135	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.092	-0.061	37.115	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.051	-0.038	39.163	0.163	0.163	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.054	-0.076	41.223	0.202	0.202	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.030	0.014	42.040	0.207	0.207	0.000	0.000	0.000	0.000
157	A	157	CYS	0	0.019	0.012	43.974	0.088	0.088	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.010	0.001	44.281	0.141	0.141	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.057	0.013	44.488	-0.154	-0.154	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.888	-0.941	43.133	-7.213	-7.213	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.068	-0.029	39.409	-0.259	-0.259	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.022	0.024	39.712	-0.240	-0.240	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.001	-0.001	40.514	-0.154	-0.154	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.045	-0.026	32.872	-0.293	-0.293	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.042	0.022	35.902	-0.284	-0.284	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.013	0.009	35.822	-0.236	-0.236	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.033	-0.022	36.332	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.062	-0.036	29.636	0.065	0.065	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.020	0.006	31.565	-0.336	-0.336	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.815	0.905	32.535	8.786	8.786	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.842	0.900	27.676	11.007	11.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.024	0.011	27.914	-0.371	-0.371	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.004	0.016	28.029	-0.343	-0.343	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.819	-0.874	29.534	-9.810	-9.810	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.022	0.004	23.639	-0.161	-0.161	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.006	-0.008	24.683	-0.597	-0.597	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.825	0.909	25.970	9.623	9.623	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.954	-0.966	24.730	-12.564	-12.564	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.025	-0.015	19.720	-0.341	-0.341	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.020	0.000	22.014	-0.444	-0.444	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.016	-0.007	24.117	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.842	-0.886	24.938	-11.833	-11.833	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.011	-0.009	27.010	0.613	0.613	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.031	-0.016	27.590	-0.346	-0.346	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.011	0.023	28.414	0.408	0.408	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.033	-0.011	30.340	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.015	0.028	30.565	0.015	0.015	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.051	0.022	33.012	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.003	-0.003	34.044	0.211	0.211	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.839	0.899	34.387	8.988	8.988	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.749	-0.829	37.866	-7.970	-7.970	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.016	-0.005	40.266	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.028	0.036	42.917	0.048	0.048	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.927	-0.977	43.861	-7.520	-7.520	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.022	-0.037	45.335	0.119	0.119	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.054	0.019	49.196	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.044	-0.019	51.644	0.063	0.063	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.032	-0.018	48.446	0.085	0.085	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	0.022	48.443	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.857	-0.922	50.660	-5.920	-5.920	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.027	0.000	48.738	-0.085	-0.085	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.022	0.017	50.087	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.002	-0.009	49.919	-0.104	-0.104	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.823	-0.895	46.307	-7.007	-7.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.013	0.010	45.667	-0.187	-0.187	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.841	-0.906	46.991	-6.460	-6.460	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.039	-0.015	45.639	0.021	0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.036	0.021	40.229	-0.131	-0.131	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.029	0.012	43.026	-0.142	-0.142	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.847	0.924	45.275	6.455	6.455	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.013	0.009	36.822	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.034	0.015	38.179	-0.145	-0.145	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.920	0.970	40.288	6.776	6.776	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.022	-0.014	41.555	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.020	0.022	36.534	-0.095	-0.095	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.008	0.009	37.802	-0.152	-0.152	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.853	-0.939	39.503	-7.281	-7.281	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.136	-0.091	34.603	0.186	0.186	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.041	0.022	35.749	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.866	0.934	36.682	7.304	7.304	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.908	0.959	39.506	7.558	7.558	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.007	0.017	32.615	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.017	0.018	34.996	-0.243	-0.243	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.039	-0.023	28.856	-0.225	-0.225	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.016	0.001	32.081	0.148	0.148	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.032	0.024	30.333	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.029	-0.027	31.113	0.467	0.467	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.017	0.008	31.892	-0.310	-0.310	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.025	-0.005	29.567	0.222	0.222	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.035	0.017	33.368	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.862	-0.950	29.976	-10.690	-10.690	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.046	-0.019	33.922	0.045	0.045	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.755	0.887	32.508	9.303	9.303	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.014	0.028	36.853	0.126	0.126	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.904	0.948	38.427	8.047	8.047	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.820	-0.899	33.524	-9.546	-9.546	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.006	-0.023	34.075	-0.235	-0.235	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.019	-0.008	36.703	0.093	0.093	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.966	0.995	40.214	6.794	6.794	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.012	-0.005	43.141	0.105	0.105	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.018	0.021	36.188	-0.163	-0.163	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.034	-0.056	41.423	0.124	0.124	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.921	-0.952	38.651	-8.000	-8.000	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.027	-0.011	39.426	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.754	-0.860	39.910	-7.487	-7.487	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.011	-0.005	38.646	0.061	0.061	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.021	-0.001	41.019	0.089	0.089	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.026	-0.031	43.808	0.186	0.186	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.040	0.020	40.545	0.090	0.090	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.050	-0.033	42.574	0.100	0.100	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.018	0.009	44.293	0.113	0.113	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.018	0.006	42.849	0.159	0.159	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.008	0.003	40.603	0.093	0.093	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.831	0.921	45.150	6.683	6.683	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.027	-0.008	48.223	0.136	0.136	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.787	0.862	47.264	6.720	6.720	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.001	0.008	48.778	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.029	-0.030	43.032	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.813	-0.899	43.186	-7.083	-7.083	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.981	-0.983	42.814	-7.154	-7.154	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.015	-0.015	40.205	-0.152	-0.152	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.013	0.007	36.785	-0.237	-0.237	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.839	0.928	35.150	8.826	8.826	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.013	-0.004	35.504	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.058	-0.039	28.559	-0.245	-0.245	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.005	-0.012	31.822	0.232	0.232	0.000	0.000	0.000	0.000
267	A	267	GLU	0	0.017	-0.022	27.856	-0.143	-0.143	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.005	0.009	30.284	0.382	0.382	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.018	0.001	30.294	0.100	0.100	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.884	0.952	30.659	10.421	10.421	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.037	0.025	34.395	0.275	0.275	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.017	0.003	34.844	0.231	0.231	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.014	0.013	35.165	0.312	0.312	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.032	-0.015	37.946	0.194	0.194	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.006	0.009	40.634	0.217	0.217	0.000	0.000	0.000	0.000
276	A	276	HIS	1	0.753	0.859	40.014	7.701	7.701	0.000	0.000	0.000	0.000
277	A	277	THR	0	0.090	0.037	38.737	-0.200	-0.200	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.077	0.021	30.276	0.045	0.045	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.010	-0.015	35.975	0.017	0.017	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.040	-0.015	37.997	0.218	0.218	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.761	-0.885	36.874	-7.900	-7.900	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.006	33.160	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.844	0.917	37.307	7.570	7.570	0.000	0.000	0.000	0.000
284	A	284	MET	0	0.020	0.005	40.919	0.160	0.160	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	0.014	37.837	0.089	0.089	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.845	0.915	38.812	7.858	7.858	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.038	-0.021	40.226	0.075	0.075	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.002	0.016	42.745	0.146	0.146	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.018	0.016	41.293	0.016	0.016	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.829	0.903	38.227	7.480	7.480	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.038	0.028	33.521	-0.146	-0.146	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.029	-0.011	33.288	0.017	0.017	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.003	-0.002	27.482	-0.377	-0.377	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.026	-0.009	27.905	0.393	0.393	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.752	-0.847	25.971	-12.566	-12.566	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.021	-0.022	23.953	0.472	0.472	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.041	-0.035	24.351	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.051	0.017	26.396	0.105	0.105	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.010	0.012	28.926	-0.210	-0.210	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.898	-0.953	31.723	-9.044	-9.044	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.006	-0.018	33.749	0.131	0.131	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.041	-0.011	37.058	0.292	0.292	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.068	-0.020	33.286	0.075	0.075	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.005	-0.004	37.080	0.047	0.047	0.000	0.000	0.000	0.000
305	A	305	TRP	0	-0.016	-0.006	32.130	0.275	0.275	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.811	-0.913	30.145	-9.898	-9.898	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.038	-0.034	29.614	-0.233	-0.233	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.748	-0.861	25.265	-12.012	-12.012	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.011	0.013	24.719	-0.421	-0.421	0.000	0.000	0.000	0.000
310	A	310	PHE	0	0.049	0.007	18.250	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.061	-0.011	23.112	0.336	0.336	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.033	-0.004	24.611	-0.175	-0.175	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.017	0.000	26.898	0.266	0.266	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.085	0.024	29.521	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.036	-0.006	31.321	0.097	0.097	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.878	-0.936	31.767	-9.243	-9.243	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.036	-0.030	27.555	0.169	0.169	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.004	-0.013	30.839	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.039	-0.024	33.754	0.139	0.139	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.013	-0.008	31.801	0.132	0.132	0.000	0.000	0.000	0.000
321	A	321	MET	0	0.012	0.006	29.109	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.044	-0.021	32.768	0.124	0.124	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.773	-0.868	36.095	-7.833	-7.833	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.019	0.010	30.959	0.124	0.124	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.003	0.006	33.177	0.073	0.073	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.807	0.888	35.645	7.711	7.711	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.048	-0.023	36.247	0.257	0.257	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.015	0.009	36.663	0.053	0.053	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.017	-0.002	32.515	-0.176	-0.176	0.000	0.000	0.000	0.000
330	A	330	PHE	0	-0.008	0.000	27.962	0.180	0.180	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.019	-0.017	30.644	0.119	0.119	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.831	0.913	28.875	9.943	9.943	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.035	0.006	27.374	0.229	0.229	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.024	0.002	25.096	-0.141	-0.141	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.018	0.014	23.887	0.412	0.412	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.018	-0.007	21.524	-1.490	-1.490	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.016	-0.009	19.089	0.523	0.523	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.774	-0.851	20.794	-13.050	-13.050	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.053	-0.030	21.757	0.656	0.656	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.818	0.908	20.376	11.103	11.103	0.000	0.000	0.000	0.000
341	A	341	VAL	0	0.023	0.025	17.194	0.520	0.520	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.794	0.876	20.481	12.833	12.833	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.866	0.933	22.122	10.961	10.961	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.039	0.025	23.172	-0.203	-0.203	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.061	-0.015	19.735	0.102	0.102	0.000	0.000	0.000	0.000
346	A	346	TYR	0	0.012	-0.004	18.826	-0.459	-0.459	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.981	1.003	14.850	16.293	16.293	0.000	0.000	0.000	0.000
348	A	348	VAL	0	0.032	0.016	8.654	0.145	0.145	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.820	-0.928	11.760	-22.088	-22.088	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.853	-0.928	12.590	-16.419	-16.419	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.044	-0.017	12.078	0.943	0.943	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.018	0.018	7.184	0.442	0.442	0.000	0.000	0.000	0.000
353	A	353	ILE	0	0.046	0.022	12.921	1.035	1.035	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.008	-0.004	16.159	0.885	0.885	0.000	0.000	0.000	0.000
355	A	355	HIS	1	0.852	0.913	15.215	19.530	19.530	0.000	0.000	0.000	0.000
356	A	356	ILE	0	0.014	0.021	13.644	0.488	0.488	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.026	0.019	17.491	0.751	0.751	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.006	0.017	20.526	0.693	0.693	0.000	0.000	0.000	0.000
359	A	359	MET	0	-0.037	-0.019	16.100	0.315	0.315	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.711	-0.841	20.924	-14.101	-14.101	0.000	0.000	0.000	0.000
361	A	361	THR	0	-0.036	-0.028	22.739	0.750	0.750	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.018	-0.006	24.419	0.654	0.654	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.003	0.015	23.719	0.400	0.400	0.000	0.000	0.000	0.000
364	A	364	LEU	0	0.001	0.005	25.761	0.441	0.441	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.033	0.015	28.511	0.403	0.403	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.005	-0.017	28.560	0.410	0.410	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.889	0.922	27.287	11.628	11.628	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.019	0.000	31.595	0.343	0.343	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.009	-0.008	33.760	0.344	0.344	0.000	0.000	0.000	0.000
370	A	370	TYR	0	-0.047	-0.044	33.598	0.380	0.380	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.849	0.916	35.626	9.027	9.027	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.038	-0.012	37.911	0.271	0.271	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.034	-0.022	38.433	0.261	0.261	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.942	0.983	37.869	8.535	8.535	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.815	-0.889	41.053	-7.427	-7.427	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.009	0.018	43.237	0.246	0.246	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.033	-0.014	43.422	0.178	0.178	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.018	0.009	41.999	0.152	0.152	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.794	-0.883	44.513	-7.151	-7.151	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.920	0.949	47.393	6.878	6.878	0.000	0.000	0.000	0.000
381	A	381	PHE	0	0.008	0.014	49.666	0.141	0.141	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.025	-0.023	47.003	0.118	0.118	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.858	-0.921	51.138	-5.932	-5.932	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.842	-0.917	53.291	-5.447	-5.447	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.875	0.954	52.099	6.229	6.229	0.000	0.000	0.000	0.000
386	A	386	TYR	0	-0.012	-0.013	51.933	0.019	0.019	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.873	0.928	56.741	5.338	5.338	0.000	0.000	0.000	0.000
388	A	388	SER	0	0.033	0.012	59.131	0.031	0.031	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.010	0.007	58.892	0.067	0.067	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.771	0.873	54.875	5.751	5.751	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.862	-0.924	61.022	-5.027	-5.027	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.014	0.000	64.550	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.065	0.031	67.117	-0.043	-0.043	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.062	0.034	63.730	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	395	ARG	1	0.839	0.928	59.679	5.232	5.232	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.794	-0.903	63.983	-4.705	-4.705	0.000	0.000	0.000	0.000
397	A	397	ILE	0	-0.028	-0.005	62.970	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.040	-0.020	58.754	-0.045	-0.045	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.923	-0.955	61.316	-5.168	-5.168	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.025	0.028	63.558	0.051	0.051	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.745	0.866	65.560	5.008	5.008	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.030	-0.022	67.877	0.083	0.083	0.000	0.000	0.000	0.000
403	A	403	ASP	-1	-0.812	-0.887	68.657	-4.523	-4.523	0.000	0.000	0.000	0.000
404	A	404	PHE	0	-0.014	-0.042	67.153	-0.023	-0.023	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.908	-0.926	71.828	-4.211	-4.211	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.818	0.890	71.380	4.581	4.581	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.067	-0.046	67.822	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.948	-0.972	72.184	-4.239	-4.239	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.912	-0.959	75.129	-4.043	-4.043	0.000	0.000	0.000	0.000
410	A	410	TYR	0	-0.089	-0.048	70.357	-0.016	-0.016	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.062	-0.041	70.816	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	412	ILE	0	-0.014	0.012	74.160	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	ASP	-1	-0.893	-0.944	77.430	-3.987	-3.987	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.738	0.851	69.865	4.611	4.611	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.859	-0.909	74.470	-4.271	-4.271	0.000	0.000	0.000	0.000
416	A	416	THR	0	-0.078	-0.054	71.151	-0.078	-0.078	0.000	0.000	0.000	0.000
417	A	417	ILE	0	-0.017	-0.019	66.798	-0.014	-0.014	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.868	-0.902	66.621	-4.722	-4.722	0.000	0.000	0.000	0.000
419	A	419	LEU	0	0.002	-0.008	61.966	-0.066	-0.066	0.000	0.000	0.000	0.000
420	A	420	PRO	0	-0.013	-0.005	58.019	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	421	SER	0	-0.023	-0.005	57.309	-0.059	-0.059	0.000	0.000	0.000	0.000
422	A	422	GLY	0	0.033	0.000	54.589	-0.058	-0.058	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.921	0.953	52.374	5.643	5.643	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.035	0.023	47.042	0.022	0.022	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.841	-0.927	48.057	-6.300	-6.300	0.000	0.000	0.000	0.000
426	A	426	TYR	0	-0.046	-0.017	48.281	-0.097	-0.097	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.018	0.015	46.006	-0.131	-0.131	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.857	-0.921	43.701	-7.206	-7.206	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.075	-0.048	43.270	-0.142	-0.142	0.000	0.000	0.000	0.000
430	A	430	LEU	0	0.009	0.013	44.131	-0.128	-0.128	0.000	0.000	0.000	0.000
431	A	431	ILE	0	0.018	0.003	38.491	-0.179	-0.179	0.000	0.000	0.000	0.000
432	A	432	ASN	0	0.052	0.034	39.217	-0.406	-0.406	0.000	0.000	0.000	0.000
433	A	433	SER	0	-0.021	-0.022	39.628	-0.115	-0.115	0.000	0.000	0.000	0.000
434	A	434	TYR	0	-0.075	-0.072	38.741	0.029	0.029	0.000	0.000	0.000	0.000
435	A	435	ILE	0	0.026	0.029	34.187	-0.227	-0.227	0.000	0.000	0.000	0.000
436	A	436	VAL	0	0.003	0.002	35.558	-0.195	-0.195	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.873	0.934	37.043	7.398	7.398	0.000	0.000	0.000	0.000
438	A	438	THR	0	-0.054	-0.034	32.189	-0.068	-0.068	0.000	0.000	0.000	0.000
439	A	439	ILE	0	0.031	0.013	31.772	-0.255	-0.255	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.060	-0.023	32.885	-0.131	-0.131	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.877	-0.928	34.345	-8.587	-8.587	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.046	0.000	28.180	-0.239	-0.239	0.000	0.000	0.000	0.000
443	A	443	ARG	0	0.143	0.090	23.450	1.064	1.064	0.000	0.000	0.000	0.000

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