FMO DATABASE

FMODB ID: K8663

Calculation Name: 1A0C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cobalt (ii) ion

Ligand 3-letter code: CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A0C

Chain ID: A

ChEMBL ID:

UniProt ID: P19148

Base Structure: X-ray

Registration Date: 2025-10-05

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	437
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8196555.815209
FMO2-HF: Nuclear repulsion	8020982.736874
FMO2-HF: Total energy	-175573.078335
FMO2-MP2: Total energy	-176088.020728

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:1:ASN)

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

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.
-123.312	-116.153	9.778	-7.736	-9.201	-0.08

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.878

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	TYR	0	-0.059	-0.044	3.792	3.510	6.163	0.022	-1.153	-1.523	-0.003
4	A	4	PHE	0	0.017	-0.005	4.327	5.247	5.495	-0.001	-0.022	-0.225	0.000
5	A	5	GLU	0	-0.028	-0.011	1.890	-18.005	-18.519	7.624	-3.615	-3.495	-0.045
6	A	6	ASN	0	0.023	0.008	3.776	-5.261	-4.967	-0.001	-0.059	-0.234	0.000
87	A	87	GLU	-1	-0.777	-0.875	2.513	-79.838	-76.319	2.007	-2.596	-2.929	-0.032
88	A	88	PHE	0	-0.028	-0.025	5.252	-1.584	-1.521	-0.001	-0.002	-0.060	0.000
91	A	91	LYS	1	0.776	0.890	2.766	72.393	73.289	0.128	-0.289	-0.735	0.000
7	A	7	VAL	0	-0.002	0.032	6.061	3.550	3.550	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.004	-0.017	5.331	-9.837	-9.837	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.837	0.908	7.022	31.429	31.429	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.040	-0.002	8.656	2.094	2.094	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.903	0.937	12.115	21.095	21.095	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.030	0.015	15.128	0.582	0.582	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.826	-0.862	16.725	-18.972	-18.972	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.039	0.045	20.791	0.633	0.633	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.011	-0.023	23.586	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.894	0.934	25.324	11.056	11.056	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.004	-0.004	19.536	0.138	0.138	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.022	-0.003	22.041	0.149	0.149	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.030	0.001	14.534	-0.661	-0.661	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.025	0.012	15.622	0.309	0.309	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.013	-0.004	12.066	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.041	-0.035	13.882	-0.803	-0.803	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.013	0.015	14.952	0.751	0.751	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.810	0.881	19.027	16.721	16.721	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.082	-0.066	22.708	0.730	0.730	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.029	0.003	17.214	0.828	0.828	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.007	0.000	20.107	-1.408	-1.408	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.020	-0.004	16.593	0.671	0.671	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.844	-0.947	17.876	-16.084	-16.084	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.899	-0.921	21.324	-11.089	-11.089	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.010	-0.012	24.780	0.051	0.051	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.015	-0.008	27.386	0.309	0.309	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.842	-0.900	30.251	-9.046	-9.046	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.027	-0.013	30.892	0.072	0.072	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.913	0.977	27.068	10.581	10.581	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.011	-0.023	22.240	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.025	0.000	22.537	0.355	0.355	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.793	-0.891	16.674	-17.420	-17.420	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.839	-0.906	20.988	-12.191	-12.191	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.064	-0.042	23.407	0.538	0.538	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.032	-0.024	22.845	0.296	0.296	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.794	0.879	21.615	11.759	11.759	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.002	-0.003	18.814	0.063	0.063	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.016	-0.007	18.273	-0.803	-0.803	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.066	-0.033	13.985	0.088	0.088	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.071	0.056	17.268	0.100	0.100	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.024	0.000	13.824	-0.609	-0.609	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.028	-0.017	17.467	-0.897	-0.897	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.022	0.008	19.375	-0.710	-0.710	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.082	-0.038	13.181	-0.335	-0.335	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.016	-0.011	10.809	-1.392	-1.392	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.116	-0.068	15.160	0.292	0.292	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.023	0.026	18.752	0.452	0.452	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.778	-0.889	18.934	-13.758	-13.758	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.018	0.007	21.074	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.049	-0.048	23.378	0.452	0.452	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.825	-0.899	26.566	-10.486	-10.486	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.012	-0.016	29.557	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.022	-0.015	32.610	0.382	0.382	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.032	-0.011	31.338	0.159	0.159	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.902	0.953	25.310	12.042	12.042	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.039	0.034	22.844	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.091	-0.063	23.000	0.139	0.139	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.080	0.000	17.836	-0.786	-0.786	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.019	0.022	16.193	-0.793	-0.793	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.910	0.948	13.334	18.184	18.184	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.025	0.029	9.116	1.259	1.259	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.030	0.002	10.102	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.004	-0.009	13.386	0.686	0.686	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.882	0.951	12.182	21.701	21.701	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.028	-0.008	12.090	-0.205	-0.205	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.031	0.005	17.675	0.302	0.302	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.788	-0.892	20.153	-12.615	-12.615	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.004	-0.012	19.612	-0.752	-0.752	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.002	0.010	19.470	-0.456	-0.456	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.892	-0.941	16.135	-15.992	-15.992	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.041	-0.022	14.795	-1.286	-1.286	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.013	0.006	15.006	-0.935	-0.935	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.918	0.944	13.067	14.445	14.445	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.000	0.003	10.438	-1.393	-1.393	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.912	0.963	10.078	14.415	14.415	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.012	0.011	10.769	-1.000	-1.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.795	-0.860	6.343	-28.238	-28.238	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.005	-0.007	6.629	-3.429	-3.429	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.006	0.008	7.781	-2.036	-2.036	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.035	0.013	7.150	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.013	-0.006	7.901	1.097	1.097	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.807	-0.880	5.252	-36.900	-36.900	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.022	-0.017	7.853	1.979	1.979	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.009	-0.004	10.411	1.263	1.263	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.015	11.994	1.713	1.713	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.023	0.005	13.478	-0.704	-0.704	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.052	-0.071	16.140	0.332	0.332	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.016	-0.008	15.342	-0.896	-0.896	0.000	0.000	0.000	0.000
98	A	98	CYS	0	0.018	0.049	17.472	0.653	0.653	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.041	-0.031	19.167	-0.643	-0.643	0.000	0.000	0.000	0.000
100	A	100	HIS	1	0.910	0.932	21.209	12.677	12.677	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.734	-0.856	22.676	-11.227	-11.227	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.824	0.903	23.486	10.276	10.276	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.804	-0.874	20.217	-13.404	-13.404	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.025	-0.019	17.520	-0.646	-0.646	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.002	0.000	18.831	-0.428	-0.428	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.011	0.009	21.273	0.343	0.343	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.774	-0.874	24.179	-9.587	-9.587	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.005	-0.006	27.809	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.850	-0.924	29.839	-8.611	-8.611	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.025	-0.019	33.028	0.228	0.228	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.030	0.019	31.580	-0.282	-0.282	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.951	0.974	31.619	7.691	7.691	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.806	-0.888	29.973	-9.772	-9.772	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.007	-0.007	27.872	-0.406	-0.406	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.014	0.000	26.823	-0.548	-0.548	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.859	0.940	26.402	9.529	9.529	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.012	-0.014	23.691	-0.423	-0.423	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.005	-0.006	22.222	-0.580	-0.580	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.795	-0.883	21.825	-11.242	-11.242	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.082	-0.045	19.446	-0.365	-0.365	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.026	-0.016	16.413	-0.671	-0.671	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.020	0.012	17.061	-0.784	-0.784	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.007	0.002	18.226	-0.358	-0.358	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.037	-0.002	11.073	-0.225	-0.225	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.013	-0.011	13.585	-1.028	-1.028	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.880	0.924	14.297	11.894	11.894	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.857	-0.914	13.213	-15.524	-15.524	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.021	-0.018	6.301	-1.469	-1.469	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.010	-0.001	11.167	-0.782	-0.782	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.793	0.908	13.875	15.221	15.221	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.069	-0.033	9.621	-0.515	-0.515	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.012	0.009	9.708	-1.424	-1.424	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.825	0.899	10.794	20.829	20.829	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.099	-0.043	12.023	0.559	0.559	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.918	0.968	14.024	14.458	14.458	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.048	0.026	17.339	-0.352	-0.352	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.017	-0.001	19.518	0.379	0.379	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.001	-0.031	22.210	0.494	0.494	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.053	0.036	22.931	-0.568	-0.568	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.043	-0.044	24.665	0.425	0.425	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.050	0.023	26.487	-0.319	-0.319	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.050	-0.035	26.655	0.451	0.451	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.015	0.011	29.270	0.094	0.094	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.056	0.022	27.818	0.248	0.248	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.009	0.000	29.308	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.038	-0.022	31.411	0.320	0.320	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.042	0.002	32.997	0.158	0.158	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.813	0.906	32.322	9.195	9.195	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.008	0.000	32.891	0.131	0.131	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.061	-0.023	38.012	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.009	-0.002	40.244	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.096	0.069	40.401	0.141	0.141	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.090	-0.056	37.192	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.075	-0.071	39.128	0.194	0.194	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.011	-0.059	41.230	0.181	0.181	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.029	0.012	41.961	0.191	0.191	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.009	-0.002	43.922	0.068	0.068	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.007	-0.005	44.363	0.213	0.213	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.081	0.032	44.337	-0.152	-0.152	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.880	-0.945	42.761	-6.959	-6.959	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.075	-0.029	39.025	-0.221	-0.221	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.038	0.052	39.430	-0.243	-0.243	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.003	-0.003	39.946	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.030	-0.019	32.447	-0.254	-0.254	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.021	-0.022	35.531	-0.316	-0.316	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.019	0.017	35.310	-0.214	-0.214	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.028	-0.016	35.582	-0.142	-0.142	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.086	-0.062	29.275	0.029	0.029	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.019	0.002	30.923	-0.319	-0.319	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.842	0.925	31.735	8.312	8.312	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.855	0.911	26.773	10.173	10.173	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.017	0.003	27.117	-0.351	-0.351	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.013	0.023	27.087	-0.365	-0.365	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.803	-0.861	28.248	-9.298	-9.298	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.008	-0.013	22.946	-0.248	-0.248	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.024	-0.022	23.305	-0.599	-0.599	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.824	0.909	24.414	9.075	9.075	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.919	-0.939	22.394	-11.699	-11.699	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.065	-0.039	18.079	-0.425	-0.425	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.016	-0.002	20.237	-0.505	-0.505	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.031	-0.015	22.767	-0.168	-0.168	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.771	-0.838	23.485	-11.637	-11.637	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.070	-0.073	26.002	0.792	0.792	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.010	0.000	26.803	-0.457	-0.457	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.011	0.019	28.246	0.382	0.382	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.019	0.009	30.193	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.054	0.043	31.008	0.084	0.084	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.049	0.026	33.161	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.012	-0.005	34.144	0.186	0.186	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.825	0.891	34.344	8.700	8.700	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.741	-0.792	38.009	-7.621	-7.621	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.038	-0.002	40.287	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.023	0.037	42.805	0.048	0.048	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.927	-0.975	43.151	-7.333	-7.333	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.027	-0.040	45.488	0.109	0.109	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.053	0.026	49.351	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.062	-0.029	51.890	0.069	0.069	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.032	-0.020	48.854	0.097	0.097	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.001	0.013	48.668	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.885	-0.936	50.913	-5.762	-5.762	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.023	-0.006	48.976	-0.107	-0.107	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.821	-0.891	49.835	-6.028	-6.028	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.005	-0.002	49.151	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.844	-0.908	46.352	-6.806	-6.806	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.001	45.580	-0.176	-0.176	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.819	-0.894	46.525	-6.159	-6.159	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.030	-0.011	45.091	0.036	0.036	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.015	0.002	38.568	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.030	0.016	42.242	-0.149	-0.149	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.842	0.912	43.889	6.208	6.208	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.030	-0.011	36.268	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.004	0.000	38.203	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.046	-0.013	39.771	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.019	-0.019	40.735	-0.075	-0.075	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.004	0.009	35.859	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.015	-0.014	36.800	-0.173	-0.173	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.900	-0.942	38.705	-7.006	-7.006	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.024	-0.043	33.580	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.005	0.000	34.493	-0.148	-0.148	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.911	0.954	35.264	7.075	7.075	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.972	-0.974	37.859	-7.444	-7.444	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.041	-0.017	31.225	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.003	0.017	33.281	-0.228	-0.228	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.027	-0.010	27.273	-0.331	-0.331	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.876	-0.940	31.278	-8.457	-8.457	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.004	-0.001	29.389	-0.146	-0.146	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.070	-0.049	30.172	0.324	0.324	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.036	0.019	31.198	-0.300	-0.300	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.033	-0.010	29.514	0.158	0.158	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.046	0.025	33.480	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.842	-0.934	29.893	-10.365	-10.365	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.049	-0.023	33.987	0.073	0.073	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.755	0.864	32.647	9.030	9.030	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.006	0.024	36.775	0.132	0.132	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.914	0.964	38.537	7.868	7.868	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.792	-0.866	34.331	-9.430	-9.430	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.004	-0.019	34.194	-0.230	-0.230	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.017	0.013	36.857	0.099	0.099	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.940	0.976	40.367	6.602	6.602	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.023	-0.011	43.140	0.070	0.070	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.000	0.004	35.591	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.040	-0.066	41.064	0.117	0.117	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.847	-0.926	38.180	-7.932	-7.932	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.036	-0.013	39.194	-0.178	-0.178	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.760	-0.871	39.892	-7.303	-7.303	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.038	-0.004	38.479	0.061	0.061	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.025	-0.003	41.005	0.094	0.094	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.061	-0.042	43.518	0.206	0.206	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.030	0.027	39.129	0.089	0.089	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.017	42.360	0.073	0.073	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.035	-0.018	44.387	0.125	0.125	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.004	-0.002	42.330	0.137	0.137	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.007	-0.013	40.298	0.092	0.092	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.876	0.928	44.795	6.779	6.779	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.788	0.910	48.104	6.167	6.167	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.049	-0.056	46.690	0.109	0.109	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.917	-0.954	47.337	-6.386	-6.386	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.013	-0.004	42.231	-0.096	-0.096	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.893	-0.956	42.297	-6.949	-6.949	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.865	0.941	42.104	6.423	6.423	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.009	-0.004	39.172	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.019	-0.007	36.002	-0.262	-0.262	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.918	0.982	34.641	8.708	8.708	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.012	-0.019	35.259	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.083	-0.059	28.435	-0.226	-0.226	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.002	-0.018	31.519	0.218	0.218	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.736	-0.875	28.452	-10.812	-10.812	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.003	0.004	30.339	0.378	0.378	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.011	0.027	30.335	0.122	0.122	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.856	0.924	30.073	10.384	10.384	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.023	0.017	34.207	0.292	0.292	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.031	-0.035	34.697	0.252	0.252	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.036	0.001	35.047	0.293	0.293	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.037	-0.015	37.932	0.198	0.198	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.047	-0.023	40.653	0.213	0.213	0.000	0.000	0.000	0.000
276	A	276	HIS	1	0.756	0.867	40.014	7.604	7.604	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.839	-0.911	38.915	-7.986	-7.986	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.020	-0.004	30.254	0.032	0.032	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.009	-0.018	36.057	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.036	-0.012	37.890	0.248	0.248	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.754	-0.886	36.965	-7.711	-7.711	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.007	33.209	0.043	0.043	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.850	0.915	37.199	7.511	7.511	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.022	0.001	40.637	0.132	0.132	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.063	0.031	37.930	0.138	0.138	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.856	0.924	38.000	7.760	7.760	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.080	-0.041	39.861	0.088	0.088	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.023	-0.004	42.658	0.289	0.289	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.002	0.018	40.641	0.036	0.036	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.009	0.000	38.293	-0.137	-0.137	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.021	-0.010	33.561	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.015	0.013	32.892	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.023	-0.012	27.134	-0.343	-0.343	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.031	-0.009	28.001	0.327	0.327	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.842	25.683	-12.155	-12.155	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.042	-0.037	23.899	0.410	0.410	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.028	-0.038	24.366	-0.289	-0.289	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.049	-0.040	26.588	0.387	0.387	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.058	0.044	29.133	-0.270	-0.270	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.896	-0.944	31.905	-9.088	-9.088	0.000	0.000	0.000	0.000
301	A	301	MET	0	0.003	-0.009	34.132	0.156	0.156	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.041	-0.016	37.455	0.299	0.299	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.069	-0.028	33.363	0.092	0.092	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.004	0.007	36.536	-0.072	-0.072	0.000	0.000	0.000	0.000
305	A	305	TRP	0	-0.046	-0.036	32.464	0.279	0.279	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.743	-0.866	30.158	-9.931	-9.931	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.086	-0.061	29.734	-0.271	-0.271	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.732	-0.844	25.317	-11.837	-11.837	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.005	0.012	24.897	-0.461	-0.461	0.000	0.000	0.000	0.000
310	A	310	PHE	0	0.045	0.005	18.512	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.044	0.006	23.344	0.328	0.328	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.028	-0.021	25.047	-0.183	-0.183	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.840	-0.907	27.389	-9.268	-9.268	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.039	0.006	28.086	0.029	0.029	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.857	0.937	31.281	8.062	8.062	0.000	0.000	0.000	0.000
316	A	316	MET	0	0.041	0.014	32.644	0.208	0.208	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.032	-0.028	27.753	0.172	0.172	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.027	-0.029	31.004	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.044	-0.028	33.635	0.122	0.122	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.014	0.004	31.659	0.159	0.159	0.000	0.000	0.000	0.000
321	A	321	MET	0	0.007	0.003	28.474	0.024	0.024	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.019	-0.005	32.531	0.152	0.152	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.775	-0.873	35.977	-7.730	-7.730	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.028	0.025	30.303	0.137	0.137	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.007	0.003	32.433	0.088	0.088	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.759	0.864	34.827	7.621	7.621	0.000	0.000	0.000	0.000
327	A	327	MET	0	-0.075	-0.026	33.255	0.347	0.347	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.006	0.016	35.691	0.036	0.036	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.028	-0.010	31.576	-0.187	-0.187	0.000	0.000	0.000	0.000
330	A	330	PHE	0	-0.029	-0.025	27.333	0.154	0.154	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.911	-0.955	29.822	-9.285	-9.285	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.914	0.960	27.892	9.363	9.363	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.038	0.038	26.679	-0.367	-0.367	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.011	-0.010	24.471	-0.202	-0.202	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.024	0.008	23.691	0.345	0.345	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.016	-0.007	21.331	-1.411	-1.411	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.041	-0.020	19.150	0.370	0.370	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.777	-0.871	20.803	-12.910	-12.910	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.032	-0.027	21.820	0.560	0.560	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.801	0.903	20.541	10.864	10.864	0.000	0.000	0.000	0.000
341	A	341	VAL	0	0.010	0.011	17.397	0.447	0.447	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.808	0.882	20.690	12.806	12.806	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.861	0.918	22.658	10.724	10.724	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.023	0.008	24.089	-0.119	-0.119	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.046	0.003	19.995	0.114	0.114	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.023	-0.008	19.161	-0.279	-0.279	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.888	-0.938	15.228	-18.528	-18.528	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.033	-0.032	10.902	-0.073	-0.073	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.860	-0.951	10.720	-27.979	-27.979	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.832	-0.913	12.596	-16.842	-16.842	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.036	-0.011	12.139	0.884	0.884	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.015	0.006	7.272	0.174	0.174	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.012	0.009	13.212	1.116	1.116	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.021	0.012	16.553	0.941	0.941	0.000	0.000	0.000	0.000
355	A	355	HIS	1	0.857	0.917	15.129	19.123	19.123	0.000	0.000	0.000	0.000
356	A	356	ILE	0	0.007	0.009	13.950	0.478	0.478	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.004	0.009	17.664	0.792	0.792	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.030	0.015	20.683	0.649	0.649	0.000	0.000	0.000	0.000
359	A	359	MET	0	-0.020	-0.011	15.743	0.283	0.283	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.718	-0.848	20.951	-14.541	-14.541	0.000	0.000	0.000	0.000
361	A	361	ALA	0	-0.012	0.002	22.806	0.641	0.641	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.063	0.019	24.435	0.636	0.636	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.004	0.017	23.614	0.411	0.411	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.917	0.959	25.687	10.567	10.567	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.055	0.027	28.443	0.396	0.396	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.023	0.002	28.225	0.408	0.408	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.834	0.895	27.376	11.737	11.737	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.054	-0.016	31.258	0.337	0.337	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.025	0.006	33.400	0.344	0.344	0.000	0.000	0.000	0.000
370	A	370	TYR	0	-0.044	-0.046	32.954	0.304	0.304	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.832	0.936	34.988	9.180	9.180	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.000	-0.003	37.548	0.255	0.255	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.018	-0.006	37.727	0.274	0.274	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.890	0.949	38.187	8.081	8.081	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.824	-0.882	40.220	-7.485	-7.485	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.779	0.857	42.832	6.919	6.919	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.011	0.010	42.965	0.195	0.195	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.024	0.000	41.278	0.179	0.179	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.828	-0.895	44.279	-7.027	-7.027	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.991	0.995	47.409	6.729	6.729	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.011	0.000	49.726	0.159	0.159	0.000	0.000	0.000	0.000
382	A	382	ILE	0	0.003	0.004	47.325	0.137	0.137	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.798	-0.887	50.354	-6.223	-6.223	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.924	-0.952	53.330	-5.395	-5.395	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.938	0.975	53.237	6.050	6.050	0.000	0.000	0.000	0.000
386	A	386	TYR	0	0.006	-0.002	52.220	0.027	0.027	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.025	-0.022	56.536	0.038	0.038	0.000	0.000	0.000	0.000
388	A	388	SER	0	0.005	0.003	58.780	0.031	0.031	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.040	-0.016	58.386	0.064	0.064	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.871	0.951	55.895	5.621	5.621	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.921	-0.960	60.576	-4.909	-4.909	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.049	0.025	64.419	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.030	0.004	66.756	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.026	0.016	63.271	-0.027	-0.027	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.031	0.016	62.422	-0.068	-0.068	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.844	-0.895	63.491	-4.697	-4.697	0.000	0.000	0.000	0.000
397	A	397	ILE	0	-0.035	-0.015	61.514	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.038	-0.018	58.389	-0.034	-0.034	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.085	-0.062	60.056	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.001	0.003	62.513	0.036	0.036	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.832	0.912	64.058	4.789	4.789	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.046	-0.009	66.517	0.077	0.077	0.000	0.000	0.000	0.000
403	A	403	ASP	-1	-0.791	-0.878	67.294	-4.474	-4.474	0.000	0.000	0.000	0.000
404	A	404	PHE	0	0.017	-0.015	66.724	0.018	0.018	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.976	1.002	71.222	4.196	4.196	0.000	0.000	0.000	0.000
406	A	406	SER	0	-0.040	-0.043	71.626	0.023	0.023	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.001	-0.011	66.974	0.009	0.009	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.944	-0.960	71.295	-4.192	-4.192	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.945	0.960	74.311	4.088	4.088	0.000	0.000	0.000	0.000
410	A	410	TYR	0	0.001	0.000	69.555	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.035	-0.031	71.636	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.038	-0.011	73.316	0.009	0.009	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.909	-0.942	76.864	-3.986	-3.986	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.830	0.917	67.286	4.678	4.678	0.000	0.000	0.000	0.000
415	A	415	SER	0	0.013	0.002	74.212	-0.018	-0.018	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.006	-0.006	71.490	-0.053	-0.053	0.000	0.000	0.000	0.000
417	A	417	ILE	0	0.006	0.019	66.672	-0.037	-0.037	0.000	0.000	0.000	0.000
418	A	418	VAL	0	0.001	0.000	66.060	0.005	0.005	0.000	0.000	0.000	0.000
419	A	419	ASN	0	0.000	0.008	61.704	-0.047	-0.047	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.915	0.943	59.644	5.306	5.306	0.000	0.000	0.000	0.000
421	A	421	SER	0	0.006	-0.001	56.887	-0.088	-0.088	0.000	0.000	0.000	0.000
422	A	422	GLY	0	0.046	0.008	54.328	-0.028	-0.028	0.000	0.000	0.000	0.000
423	A	423	ARG	1	0.911	0.958	52.445	5.634	5.634	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.066	0.042	47.234	0.024	0.024	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.849	-0.931	48.305	-6.307	-6.307	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.044	-0.011	48.613	-0.088	-0.088	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.009	0.002	46.536	-0.129	-0.129	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.791	-0.876	44.070	-7.363	-7.363	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.085	-0.042	43.655	-0.150	-0.150	0.000	0.000	0.000	0.000
430	A	430	ILE	0	0.030	0.004	44.076	-0.134	-0.134	0.000	0.000	0.000	0.000
431	A	431	LEU	0	0.007	0.005	38.255	-0.168	-0.168	0.000	0.000	0.000	0.000
432	A	432	ASN	0	0.012	-0.002	39.624	-0.381	-0.381	0.000	0.000	0.000	0.000
433	A	433	GLN	0	-0.030	-0.018	39.827	-0.082	-0.082	0.000	0.000	0.000	0.000
434	A	434	TYR	0	-0.058	-0.059	38.680	-0.083	-0.083	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.043	-0.023	34.524	-0.262	-0.262	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.087	-0.058	34.967	-0.333	-0.333	0.000	0.000	0.000	0.000
437	A	437	ALA	-1	-0.925	-0.934	36.155	-9.025	-9.025	0.000	0.000	0.000	0.000

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