FMO DATABASE

FMODB ID: 3KGQL

Calculation Name: 1DPE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cadmium ion

Ligand 3-letter code: CD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DPE

Chain ID: A

ChEMBL ID:

UniProt ID: P23847

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
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	505
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10324319.710142
FMO2-HF: Nuclear repulsion	10122116.625252
FMO2-HF: Total energy	-202203.08489
FMO2-MP2: Total energy	-202791.567795

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:LYS)

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

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.
-283.971	-272.589	11.99	-11.737	-11.637	-0.117

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.773 / q_NPA : 1.896

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	LEU	0	0.070	0.059	3.583	1.138	2.949	-0.007	-0.864	-0.940	-0.002
211	A	211	ILE	0	-0.063	-0.010	3.202	-26.723	-24.847	0.039	-0.816	-1.100	-0.007
212	A	212	ASP	-1	-0.794	-0.915	2.064	-128.618	-124.815	11.201	-8.233	-6.772	-0.087
213	A	213	THR	0	-0.124	-0.076	2.741	-0.075	2.835	0.409	-1.343	-1.976	-0.015
214	A	214	LEU	0	0.063	0.051	4.609	-7.817	-7.844	-0.001	-0.019	0.047	0.000
504	A	506	ILE	0	-0.099	-0.058	2.670	0.489	1.372	0.350	-0.457	-0.776	-0.006
505	A	507	GLU	-2	-1.784	-1.873	4.843	-125.139	-125.013	-0.001	-0.005	-0.120	0.000
4	A	4	VAL	0	-0.029	-0.020	6.831	1.786	1.786	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.037	0.018	9.770	2.061	2.061	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.138	-0.078	11.789	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.042	0.019	16.268	1.029	1.029	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.786	-0.893	18.548	-28.557	-28.557	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.003	-0.008	21.444	1.465	1.465	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.035	-0.017	20.852	-1.488	-1.488	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.000	0.008	19.886	0.706	0.706	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.838	-0.902	22.961	-22.201	-22.201	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.015	-0.007	24.344	0.725	0.725	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.037	-0.032	18.323	-1.154	-1.154	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.029	0.015	22.685	-1.110	-1.110	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.007	-0.004	23.800	0.512	0.512	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.055	0.019	26.228	0.745	0.745	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.053	-0.009	29.269	0.600	0.600	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.002	0.008	26.966	0.133	0.133	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.058	0.038	29.881	-0.297	-0.297	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.025	0.012	26.973	-0.303	-0.303	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.049	0.013	24.853	-0.708	-0.708	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.039	-0.044	22.070	-0.802	-0.802	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.037	-0.056	21.634	-1.785	-1.785	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.030	0.010	22.086	-1.077	-1.077	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.748	-0.860	18.519	-32.912	-32.912	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.028	-0.017	17.385	-2.395	-2.395	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.027	-0.037	18.115	-0.531	-0.531	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.014	-0.035	19.372	-1.194	-1.194	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.002	0.019	16.094	-0.396	-0.396	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.027	-0.009	14.161	-1.355	-1.355	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.030	-0.017	15.216	-1.428	-1.428	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.053	-0.036	17.481	0.678	0.678	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.023	0.030	19.033	-1.530	-1.530	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.830	0.919	20.385	28.015	28.015	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.036	0.012	25.700	-0.250	-0.250	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.034	-0.008	27.356	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.734	-0.878	21.510	-27.088	-27.088	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.050	0.028	23.955	0.595	0.595	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.884	0.962	20.914	24.960	24.960	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.023	0.008	17.323	0.606	0.606	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.005	-0.015	20.666	0.155	0.155	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.083	-0.046	22.389	1.152	1.152	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.026	0.003	25.556	-0.540	-0.540	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.846	-0.920	27.696	-18.587	-18.587	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.010	-0.002	27.029	-0.961	-0.961	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.030	-0.016	22.572	0.429	0.429	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.001	-0.008	26.827	-0.247	-0.247	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.040	0.050	24.159	-0.995	-0.995	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.032	-0.025	22.733	-0.311	-0.311	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.035	-0.004	25.848	0.534	0.534	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.985	-1.002	27.992	-21.104	-21.104	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.842	0.905	28.993	17.037	17.037	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.028	0.009	29.889	-0.321	-0.321	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.845	-0.903	34.979	-15.953	-15.953	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.024	0.014	38.781	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.055	-0.040	41.409	0.110	0.110	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.900	-0.963	45.226	-12.628	-12.628	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.886	-0.925	47.990	-13.059	-13.059	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.037	0.007	44.494	0.046	0.046	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.956	43.908	12.447	12.447	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.002	-0.003	43.026	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.008	0.002	37.521	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.000	-0.008	38.326	0.122	0.122	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.007	-0.007	32.619	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.013	-0.011	33.685	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	-0.018	29.755	-0.583	-0.583	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.860	0.949	23.403	24.612	24.612	0.000	0.000	0.000	0.000
69	A	69	LYS	1	1.010	0.997	27.028	21.462	21.462	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.019	-0.014	24.591	-0.594	-0.594	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.023	-0.008	21.556	-1.505	-1.505	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.910	0.963	19.728	29.581	29.581	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.010	0.016	20.695	-1.059	-1.059	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.033	-0.015	15.995	0.386	0.386	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.910	-0.954	17.040	-31.778	-31.778	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.036	0.009	17.626	-0.779	-0.779	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.936	0.955	19.011	27.893	27.893	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.847	-0.897	20.739	-22.422	-22.422	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.026	0.013	22.312	0.850	0.850	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.859	0.910	21.610	24.820	24.820	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.025	0.018	21.974	0.995	0.995	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.092	-0.081	24.963	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.761	0.849	27.722	21.016	21.016	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.894	-0.961	24.540	-25.031	-25.031	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.043	-0.015	25.473	0.692	0.692	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.018	-0.016	27.252	0.127	0.127	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.051	0.010	30.978	-0.257	-0.257	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.854	-0.902	33.508	-17.353	-17.353	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.718	-0.835	28.712	-21.460	-21.460	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.020	0.025	29.851	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.011	31.803	0.129	0.129	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.014	-0.006	30.632	0.347	0.347	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.007	-0.009	30.023	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.047	0.023	30.987	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.804	-0.872	35.049	-15.524	-15.524	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.761	0.847	29.974	20.090	20.090	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.022	-0.012	31.872	0.201	0.201	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.859	0.938	36.787	14.906	14.906	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.051	-0.034	39.971	0.809	0.809	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.048	0.017	41.178	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.069	-0.038	43.270	0.231	0.231	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.047	-0.022	36.792	-0.230	-0.230	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.018	-0.025	37.924	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.018	-0.062	31.267	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.030	0.017	35.486	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	106	LYS	1	1.003	0.995	37.289	15.004	15.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.075	-0.021	32.267	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.000	-0.041	30.629	-0.253	-0.253	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.033	-0.011	33.183	-0.200	-0.200	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.016	0.002	35.260	0.385	0.385	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.022	0.017	34.657	0.542	0.542	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.003	-0.011	33.055	-0.803	-0.803	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.890	-0.950	34.587	-17.882	-17.882	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.033	-0.060	31.128	0.126	0.126	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.002	0.002	34.639	0.202	0.202	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.948	-0.989	36.023	-15.158	-15.158	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.025	-0.003	37.691	0.362	0.362	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.041	-0.016	34.549	0.177	0.177	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.015	0.012	37.914	0.233	0.233	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.016	-0.012	35.343	0.328	0.328	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.027	-0.021	39.826	0.193	0.193	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.918	-0.946	42.372	-13.022	-13.022	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.027	-0.001	39.806	0.274	0.274	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.013	0.010	37.667	0.149	0.149	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.052	-0.008	42.329	0.190	0.190	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.849	-0.929	43.425	-13.919	-13.919	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.001	-0.001	36.831	-0.217	-0.217	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.836	0.914	39.946	14.116	14.116	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.811	0.889	37.017	16.586	16.586	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.033	-0.005	39.052	0.446	0.446	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.798	-0.888	37.286	-16.312	-16.312	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.846	-0.941	34.530	-17.629	-17.629	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.059	-0.031	32.056	-1.200	-1.200	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.005	-0.002	33.875	-0.415	-0.415	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.004	-0.011	33.956	0.248	0.248	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.023	-0.023	36.874	0.253	0.253	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.013	0.009	34.418	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.030	-0.010	40.238	0.182	0.182	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.009	0.006	40.280	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.036	-0.035	44.412	0.305	0.305	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.842	0.913	43.319	14.658	14.658	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.015	-0.007	45.103	-0.274	-0.274	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.764	-0.846	40.247	-14.829	-14.829	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.031	0.028	39.388	-0.334	-0.334	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.018	-0.012	36.571	-0.461	-0.461	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.037	0.028	35.346	-0.568	-0.568	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.012	0.005	32.873	-0.508	-0.508	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.005	0.000	30.963	-0.719	-0.719	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.822	-0.920	30.768	-18.263	-18.263	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.061	-0.031	31.383	-0.572	-0.572	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.002	0.009	27.017	-0.624	-0.624	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.063	-0.007	26.409	-0.789	-0.789	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.803	-0.881	23.438	-26.223	-26.223	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.036	0.021	25.974	-0.582	-0.582	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.012	0.005	28.690	0.398	0.398	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.053	-0.050	24.375	-0.776	-0.776	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.058	-0.012	25.575	0.742	0.742	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.009	-0.015	25.176	-1.151	-1.151	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.007	0.009	25.224	0.856	0.856	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.865	0.900	27.146	18.028	18.028	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.788	-0.862	27.925	-21.421	-21.421	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.026	-0.043	23.457	0.424	0.424	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.043	0.033	27.633	0.309	0.309	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.795	-0.869	30.422	-17.432	-17.432	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.036	-0.016	28.959	0.467	0.467	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.012	-0.006	27.219	0.194	0.194	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.019	0.000	30.433	0.447	0.447	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.907	0.956	33.976	17.396	17.396	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.029	-0.012	31.293	0.370	0.370	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.012	0.004	33.245	0.084	0.084	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.050	-0.028	30.105	0.133	0.133	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.068	0.024	30.306	-0.718	-0.718	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.867	-0.942	29.958	-19.548	-19.548	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.802	0.890	25.706	21.974	21.974	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.019	-0.002	25.090	-1.077	-1.077	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.799	25.485	-21.778	-21.778	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.009	24.333	-0.917	-0.917	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.127	-0.070	21.211	-0.420	-0.420	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.049	0.050	18.706	0.462	0.462	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.051	-0.024	19.547	-1.098	-1.098	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.030	0.010	19.716	1.414	1.414	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.021	-0.005	20.008	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.016	0.009	17.170	-0.429	-0.429	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.020	0.002	12.272	-1.505	-1.505	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.046	-0.024	7.763	-4.822	-4.822	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.063	0.032	11.373	2.198	2.198	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.036	0.010	11.614	-4.378	-4.378	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.040	-0.022	9.147	1.429	1.429	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.085	-0.061	12.211	2.644	2.644	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.066	0.029	13.821	-1.715	-1.715	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.010	0.020	16.003	0.257	0.257	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.923	0.940	18.414	23.244	23.244	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.854	-0.912	21.067	-25.026	-25.026	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.041	-0.027	16.695	-0.703	-0.703	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.910	0.950	11.338	39.566	39.566	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.053	0.052	14.291	1.296	1.296	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.897	0.951	6.978	53.857	53.857	0.000	0.000	0.000	0.000
198	A	198	TYR	0	0.040	0.006	9.589	2.664	2.664	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.792	0.898	6.822	47.143	47.143	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.048	0.035	6.785	6.232	6.232	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.019	-0.002	8.647	-0.409	-0.409	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.844	-0.933	9.753	-53.764	-53.764	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.035	-0.003	12.360	1.617	1.617	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.071	-0.023	14.044	2.305	2.305	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.018	-0.003	15.960	0.456	0.456	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.027	0.024	17.197	1.360	1.360	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.026	-0.029	12.740	-0.481	-0.481	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.848	0.919	7.581	60.238	60.238	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.024	0.016	7.724	-1.261	-1.261	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.006	-0.005	5.499	-2.223	-2.223	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.046	-0.032	7.153	4.513	4.513	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.082	0.045	9.834	0.083	0.083	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.001	-0.017	13.111	1.028	1.028	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.027	0.014	14.682	0.799	0.799	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.059	-0.041	17.823	0.422	0.422	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.062	0.029	20.438	0.243	0.243	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.825	-0.889	24.071	-22.783	-22.783	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.050	0.016	23.666	-1.264	-1.264	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.037	0.009	23.945	-0.565	-0.565	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.066	-0.024	20.898	-0.825	-0.825	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.773	0.873	19.595	26.174	26.174	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.012	-0.032	19.228	-1.247	-1.247	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.011	-0.002	20.133	-0.982	-0.982	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.827	0.894	14.624	37.003	37.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.032	0.025	14.795	-1.991	-1.991	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.070	-0.037	15.986	-0.868	-0.868	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.856	0.929	17.046	31.165	31.165	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.002	0.015	10.387	-3.005	-3.005	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.856	-0.913	12.045	-38.886	-38.886	0.000	0.000	0.000	0.000
234	A	235	GLN	0	0.053	0.009	8.415	-1.943	-1.943	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.035	0.025	11.498	1.583	1.583	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.045	0.003	14.075	-0.590	-0.590	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.057	0.053	17.641	0.729	0.729	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.008	-0.013	20.628	0.434	0.434	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.068	0.040	22.904	0.038	0.038	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.007	-0.013	24.853	1.144	1.144	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.041	-0.001	28.324	-0.180	-0.180	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.007	-0.002	30.762	0.177	0.177	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.828	-0.908	25.927	-22.996	-22.996	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.006	0.014	26.054	-0.532	-0.532	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.002	0.004	27.763	-0.145	-0.145	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.923	0.957	25.890	23.136	23.136	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.022	-0.015	21.957	-0.468	-0.468	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.877	0.942	23.686	20.471	20.471	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.065	-0.033	26.272	0.325	0.325	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.782	-0.843	20.681	-29.198	-29.198	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.969	0.970	21.160	23.215	23.215	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.086	-0.045	16.860	-1.328	-1.328	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.008	0.001	16.034	-2.444	-2.444	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.005	-0.008	15.966	2.745	2.745	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.004	-0.001	18.649	-0.926	-0.926	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.030	-0.006	16.082	0.853	0.853	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.808	-0.911	21.477	-21.510	-21.510	0.000	0.000	0.000	0.000
258	A	259	MET	0	-0.021	0.004	24.150	-0.361	-0.361	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.006	0.009	26.181	0.193	0.193	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.025	0.005	28.563	-0.515	-0.515	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.033	0.030	28.849	0.676	0.676	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.014	-0.025	30.956	0.579	0.579	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.022	0.025	34.334	0.050	0.050	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.005	0.016	37.772	0.079	0.079	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.063	-0.073	40.549	0.213	0.213	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.009	-0.006	44.204	0.006	0.006	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.034	-0.001	47.816	0.035	0.035	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.045	-0.040	49.774	0.210	0.210	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.021	0.006	53.405	0.041	0.041	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.008	-0.005	54.731	0.242	0.242	0.000	0.000	0.000	0.000
271	A	272	GLN	0	-0.014	-0.003	57.414	0.204	0.204	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.741	0.873	58.446	11.117	11.117	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.861	0.935	60.800	9.645	9.645	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.032	-0.017	62.039	0.024	0.024	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.006	-0.004	56.375	-0.038	-0.038	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.761	-0.868	58.472	-10.136	-10.136	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.823	-0.895	60.455	-10.152	-10.152	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.037	0.014	56.125	-0.117	-0.117	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.862	0.929	57.507	9.779	9.779	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.001	0.006	59.116	-0.054	-0.054	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.792	0.900	54.376	11.157	11.157	0.000	0.000	0.000	0.000
282	A	283	GLN	0	-0.018	0.006	54.285	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	284	ALA	0	-0.018	-0.005	54.903	-0.148	-0.148	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.026	-0.019	54.827	-0.053	-0.053	0.000	0.000	0.000	0.000
285	A	286	THR	0	0.017	0.005	49.637	-0.282	-0.282	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.006	-0.003	51.498	-0.097	-0.097	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.030	-0.010	53.624	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.011	0.004	48.727	0.026	0.026	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.020	-0.009	48.079	-0.394	-0.394	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.867	0.915	43.004	14.024	14.024	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.854	-0.922	43.120	-14.447	-14.447	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.052	-0.031	43.166	-0.323	-0.323	0.000	0.000	0.000	0.000
293	A	294	ILE	0	0.049	0.020	43.123	-0.213	-0.213	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.002	0.007	38.155	-0.314	-0.314	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.939	0.964	39.601	13.870	13.870	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.016	-0.012	40.689	-0.223	-0.223	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.051	-0.019	40.818	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.004	-0.030	36.440	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	300	GLN	0	-0.064	-0.016	36.012	-0.388	-0.388	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.026	0.015	33.885	-0.329	-0.329	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.023	-0.019	31.739	-0.597	-0.597	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.033	0.007	32.795	-0.095	-0.095	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.046	-0.006	33.273	0.198	0.198	0.000	0.000	0.000	0.000
304	A	305	SER	0	0.038	0.006	35.977	0.167	0.167	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.021	0.011	38.423	-0.245	-0.245	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.808	0.903	39.493	15.521	15.521	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.036	-0.024	39.135	0.685	0.685	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.007	-0.004	39.995	-0.196	-0.196	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.018	0.022	35.934	-0.192	-0.192	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.018	0.007	32.331	0.242	0.242	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.016	-0.022	32.113	-0.136	-0.136	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.037	-0.021	27.571	-0.080	-0.080	0.000	0.000	0.000	0.000
313	A	314	MET	0	-0.060	0.002	29.148	-0.560	-0.560	0.000	0.000	0.000	0.000
314	A	315	TRP	0	0.022	0.019	31.299	0.732	0.732	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.045	0.003	33.392	0.283	0.283	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.032	0.009	35.366	0.602	0.602	0.000	0.000	0.000	0.000
317	A	318	ASN	0	-0.035	-0.037	37.255	-0.100	-0.100	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.829	-0.916	37.631	-15.926	-15.926	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.904	-0.940	39.800	-14.228	-14.228	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.068	-0.022	43.002	0.432	0.432	0.000	0.000	0.000	0.000
321	A	322	GLN	0	0.003	0.002	43.670	-0.162	-0.162	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.792	-0.890	43.841	-13.811	-13.811	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.097	-0.067	46.111	0.339	0.339	0.000	0.000	0.000	0.000
324	A	325	THR	0	0.007	0.004	48.172	-0.189	-0.189	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.033	-0.015	50.084	0.161	0.161	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.870	-0.949	51.643	-10.927	-10.927	0.000	0.000	0.000	0.000
327	A	328	PRO	0	0.046	0.007	55.285	0.135	0.135	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.849	-0.897	57.959	-10.076	-10.076	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.948	0.980	56.590	11.027	11.027	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.010	0.012	57.228	0.085	0.085	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.846	0.899	59.187	10.318	10.318	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.038	-0.012	62.586	0.166	0.166	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.015	0.009	58.117	0.122	0.122	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.001	-0.001	61.081	0.072	0.072	0.000	0.000	0.000	0.000
335	A	336	LYS	1	0.829	0.893	63.827	9.095	9.095	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.936	-0.973	64.036	-9.746	-9.746	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.019	-0.009	63.881	0.062	0.062	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.014	0.005	66.040	0.057	0.057	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.043	-0.025	64.351	0.084	0.084	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.821	-0.901	66.435	-8.995	-8.995	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.819	0.897	68.269	9.147	9.147	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.045	0.052	64.593	-0.030	-0.030	0.000	0.000	0.000	0.000
343	A	344	PHE	0	0.013	-0.014	60.226	0.148	0.148	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.022	-0.011	63.177	-0.092	-0.092	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.018	0.002	57.871	0.057	0.057	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.787	-0.878	56.671	-11.300	-11.300	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.030	0.023	51.269	-0.086	-0.086	0.000	0.000	0.000	0.000
348	A	349	TRP	0	-0.032	-0.015	51.485	-0.122	-0.122	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.037	0.008	48.471	-0.222	-0.222	0.000	0.000	0.000	0.000
350	A	351	MET	0	-0.033	-0.006	40.923	0.058	0.058	0.000	0.000	0.000	0.000
351	A	352	PRO	0	-0.016	0.014	45.594	-0.107	-0.107	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.037	-0.019	40.830	-0.188	-0.188	0.000	0.000	0.000	0.000
353	A	354	GLN	0	0.000	0.008	37.187	-0.331	-0.331	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.918	0.959	36.239	16.434	16.434	0.000	0.000	0.000	0.000
355	A	356	PRO	0	0.039	0.014	32.037	0.270	0.270	0.000	0.000	0.000	0.000
356	A	357	TYR	0	0.089	0.051	34.214	-0.060	-0.060	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.002	-0.005	36.755	0.459	0.459	0.000	0.000	0.000	0.000
358	A	359	PRO	0	0.026	0.026	36.199	0.124	0.124	0.000	0.000	0.000	0.000
359	A	360	ASN	0	-0.012	-0.017	38.686	0.351	0.351	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.090	0.048	42.400	0.269	0.269	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.901	0.974	45.010	12.989	12.989	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.941	0.961	41.831	14.866	14.866	0.000	0.000	0.000	0.000
363	A	364	MET	0	0.010	0.008	42.716	0.281	0.281	0.000	0.000	0.000	0.000
364	A	365	ALA	0	0.012	0.009	46.919	0.222	0.222	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.889	-0.962	50.221	-12.325	-12.325	0.000	0.000	0.000	0.000
366	A	367	MET	0	-0.077	-0.033	46.629	0.115	0.115	0.000	0.000	0.000	0.000
367	A	368	ILE	0	0.053	0.025	48.072	0.178	0.178	0.000	0.000	0.000	0.000
368	A	369	GLN	0	-0.046	-0.029	52.004	0.135	0.135	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.041	-0.021	54.015	0.256	0.256	0.000	0.000	0.000	0.000
370	A	371	ASP	-1	-0.861	-0.932	51.715	-11.945	-11.945	0.000	0.000	0.000	0.000
371	A	372	TRP	0	-0.025	-0.037	52.939	0.252	0.252	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.057	0.041	57.309	0.209	0.209	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.864	0.940	56.875	11.314	11.314	0.000	0.000	0.000	0.000
374	A	375	VAL	0	-0.033	-0.022	58.867	0.126	0.126	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.001	0.008	61.490	0.109	0.109	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.044	-0.016	59.145	0.109	0.109	0.000	0.000	0.000	0.000
377	A	378	GLN	0	-0.008	-0.009	60.070	-0.231	-0.231	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.041	0.023	56.466	0.031	0.031	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.937	0.973	58.609	10.676	10.676	0.000	0.000	0.000	0.000
380	A	381	ILE	0	0.019	0.009	52.680	-0.109	-0.109	0.000	0.000	0.000	0.000
381	A	382	VAL	0	-0.061	-0.029	54.190	0.200	0.200	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.066	-0.054	49.497	-0.291	-0.291	0.000	0.000	0.000	0.000
383	A	384	TYR	0	0.060	0.039	50.879	0.302	0.302	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.825	-0.919	49.327	-12.655	-12.655	0.000	0.000	0.000	0.000
385	A	386	TRP	0	0.000	-0.013	41.641	0.136	0.136	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.042	0.017	46.877	-0.046	-0.046	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.825	-0.887	48.290	-11.583	-11.583	0.000	0.000	0.000	0.000
388	A	389	TYR	0	-0.059	-0.062	46.710	0.209	0.209	0.000	0.000	0.000	0.000
389	A	390	LEU	0	-0.005	-0.010	43.956	0.082	0.082	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.889	0.954	48.461	11.807	11.807	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.787	0.850	51.588	11.424	11.424	0.000	0.000	0.000	0.000
392	A	393	ALA	0	-0.013	0.007	49.823	0.166	0.166	0.000	0.000	0.000	0.000
393	A	394	LYS	1	0.920	0.963	45.543	13.786	13.786	0.000	0.000	0.000	0.000
394	A	395	ASP	-1	-0.879	-0.932	51.782	-11.499	-11.499	0.000	0.000	0.000	0.000
395	A	396	GLY	0	-0.027	0.000	54.392	0.223	0.223	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.833	-0.911	55.722	-10.970	-10.970	0.000	0.000	0.000	0.000
397	A	398	HIS	0	-0.042	-0.021	52.782	0.263	0.263	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.021	-0.011	56.191	0.087	0.087	0.000	0.000	0.000	0.000
399	A	400	THR	0	-0.017	-0.037	52.924	-0.147	-0.147	0.000	0.000	0.000	0.000
400	A	401	VAL	0	0.005	0.007	48.746	0.029	0.029	0.000	0.000	0.000	0.000
401	A	402	MET	0	-0.061	0.003	45.568	-0.276	-0.276	0.000	0.000	0.000	0.000
402	A	403	MET	0	-0.027	0.003	44.126	-0.132	-0.132	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.008	-0.013	40.415	-0.077	-0.077	0.000	0.000	0.000	0.000
404	A	405	TRP	0	-0.008	0.026	37.334	0.174	0.174	0.000	0.000	0.000	0.000
405	A	406	THR	0	-0.073	-0.077	32.181	-0.447	-0.447	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.012	0.028	33.288	0.196	0.196	0.000	0.000	0.000	0.000
407	A	408	ASP	-1	-0.803	-0.858	31.697	-18.468	-18.468	0.000	0.000	0.000	0.000
408	A	409	ASN	0	0.034	-0.021	30.684	-0.752	-0.752	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.018	0.001	30.539	-0.414	-0.414	0.000	0.000	0.000	0.000
410	A	411	ASP	-1	-0.747	-0.840	31.572	-16.832	-16.832	0.000	0.000	0.000	0.000
411	A	412	PRO	0	0.016	-0.011	34.624	0.255	0.255	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.798	-0.874	37.502	-14.653	-14.653	0.000	0.000	0.000	0.000
413	A	414	ASN	0	-0.036	-0.034	35.386	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	415	PHE	0	0.023	0.015	34.412	-0.174	-0.174	0.000	0.000	0.000	0.000
415	A	416	PHE	0	-0.004	-0.027	39.647	0.432	0.432	0.000	0.000	0.000	0.000
416	A	417	ALA	0	-0.002	0.002	42.420	0.434	0.434	0.000	0.000	0.000	0.000
417	A	418	THR	0	0.000	-0.002	40.251	0.297	0.297	0.000	0.000	0.000	0.000
418	A	419	GLU	-1	-0.776	-0.856	41.624	-14.673	-14.673	0.000	0.000	0.000	0.000
419	A	420	PHE	0	-0.041	-0.038	44.449	0.335	0.335	0.000	0.000	0.000	0.000
420	A	421	SER	0	0.008	0.003	47.168	0.346	0.346	0.000	0.000	0.000	0.000
421	A	422	CYS	0	-0.006	-0.022	48.930	-0.036	-0.036	0.000	0.000	0.000	0.000
422	A	423	ALA	0	0.056	0.035	49.493	0.109	0.109	0.000	0.000	0.000	0.000
423	A	424	ALA	0	0.058	0.038	47.122	0.030	0.030	0.000	0.000	0.000	0.000
424	A	425	SER	0	-0.072	-0.027	49.107	0.055	0.055	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.973	-0.988	52.467	-11.510	-11.510	0.000	0.000	0.000	0.000
426	A	427	GLN	0	-0.028	-0.020	47.733	-0.130	-0.130	0.000	0.000	0.000	0.000
427	A	428	GLY	0	-0.015	0.006	50.734	-0.061	-0.061	0.000	0.000	0.000	0.000
428	A	429	SER	0	-0.034	-0.021	45.463	0.035	0.035	0.000	0.000	0.000	0.000
429	A	430	ASN	0	0.013	0.007	46.873	-0.119	-0.119	0.000	0.000	0.000	0.000
430	A	431	TYR	0	0.064	0.011	45.209	0.400	0.400	0.000	0.000	0.000	0.000
431	A	432	SER	0	-0.008	-0.019	50.134	0.123	0.123	0.000	0.000	0.000	0.000
432	A	433	LYS	1	0.849	0.930	51.927	11.908	11.908	0.000	0.000	0.000	0.000
433	A	434	TRP	0	-0.036	-0.008	49.108	0.232	0.232	0.000	0.000	0.000	0.000
434	A	436	TYR	0	0.035	0.011	53.390	0.309	0.309	0.000	0.000	0.000	0.000
435	A	437	LYS	1	0.913	0.931	53.658	10.879	10.879	0.000	0.000	0.000	0.000
436	A	438	PRO	0	-0.005	-0.013	54.078	-0.142	-0.142	0.000	0.000	0.000	0.000
437	A	439	PHE	0	0.034	0.021	45.737	-0.167	-0.167	0.000	0.000	0.000	0.000
438	A	440	GLU	-1	-0.753	-0.875	49.406	-12.820	-12.820	0.000	0.000	0.000	0.000
439	A	441	ASP	-1	-0.854	-0.914	50.411	-11.543	-11.543	0.000	0.000	0.000	0.000
440	A	442	LEU	0	-0.055	-0.015	47.308	-0.045	-0.045	0.000	0.000	0.000	0.000
441	A	443	ILE	0	0.029	-0.010	44.940	-0.250	-0.250	0.000	0.000	0.000	0.000
442	A	444	GLN	0	-0.033	-0.016	45.607	-0.392	-0.392	0.000	0.000	0.000	0.000
443	A	445	PRO	0	-0.040	-0.022	47.099	-0.155	-0.155	0.000	0.000	0.000	0.000
444	A	446	ALA	0	-0.003	-0.001	42.957	-0.157	-0.157	0.000	0.000	0.000	0.000
445	A	447	ARG	1	0.750	0.830	41.983	14.285	14.285	0.000	0.000	0.000	0.000
446	A	448	ALA	0	0.002	0.004	42.919	-0.208	-0.208	0.000	0.000	0.000	0.000
447	A	449	THR	0	-0.061	-0.026	42.809	0.280	0.280	0.000	0.000	0.000	0.000
448	A	450	ASP	-1	-0.862	-0.941	39.045	-16.166	-16.166	0.000	0.000	0.000	0.000
449	A	451	ASP	-1	-0.901	-0.949	39.531	-14.867	-14.867	0.000	0.000	0.000	0.000
450	A	452	HIS	0	0.015	-0.009	33.463	0.622	0.622	0.000	0.000	0.000	0.000
451	A	453	ASN	0	0.015	0.013	38.539	-0.299	-0.299	0.000	0.000	0.000	0.000
452	A	454	LYS	1	0.968	0.990	40.244	13.460	13.460	0.000	0.000	0.000	0.000
453	A	455	ARG	1	0.775	0.847	36.993	16.295	16.295	0.000	0.000	0.000	0.000
454	A	456	VAL	0	-0.026	-0.012	36.956	0.052	0.052	0.000	0.000	0.000	0.000
455	A	457	GLU	-1	-0.961	-0.976	39.781	-13.593	-13.593	0.000	0.000	0.000	0.000
456	A	458	LEU	0	-0.031	-0.010	43.409	0.239	0.239	0.000	0.000	0.000	0.000
457	A	459	TYR	0	0.060	0.022	39.697	0.141	0.141	0.000	0.000	0.000	0.000
458	A	460	LYS	1	0.920	0.984	38.253	15.653	15.653	0.000	0.000	0.000	0.000
459	A	461	GLN	0	0.022	0.011	42.711	0.242	0.242	0.000	0.000	0.000	0.000
460	A	462	ALA	0	0.016	0.004	44.376	0.251	0.251	0.000	0.000	0.000	0.000
461	A	463	GLN	0	-0.037	-0.039	39.971	-0.079	-0.079	0.000	0.000	0.000	0.000
462	A	464	VAL	0	0.006	0.017	44.805	0.089	0.089	0.000	0.000	0.000	0.000
463	A	465	VAL	0	-0.002	0.001	48.018	0.225	0.225	0.000	0.000	0.000	0.000
464	A	466	MET	0	-0.027	-0.012	45.135	0.117	0.117	0.000	0.000	0.000	0.000
465	A	467	HIS	1	0.836	0.911	47.085	12.863	12.863	0.000	0.000	0.000	0.000
466	A	468	ASP	-1	-0.845	-0.901	48.809	-11.915	-11.915	0.000	0.000	0.000	0.000
467	A	469	GLN	0	-0.032	-0.019	52.172	0.328	0.328	0.000	0.000	0.000	0.000
468	A	470	ALA	0	0.047	0.039	50.697	0.159	0.159	0.000	0.000	0.000	0.000
469	A	471	PRO	0	0.028	0.019	48.937	0.160	0.160	0.000	0.000	0.000	0.000
470	A	472	ALA	0	0.025	0.010	47.274	0.058	0.058	0.000	0.000	0.000	0.000
471	A	473	LEU	0	-0.022	0.015	46.938	-0.069	-0.069	0.000	0.000	0.000	0.000
472	A	474	ILE	0	0.014	0.007	41.860	-0.198	-0.198	0.000	0.000	0.000	0.000
473	A	475	ILE	0	-0.030	-0.014	41.725	0.088	0.088	0.000	0.000	0.000	0.000
474	A	476	ALA	0	0.022	-0.008	37.789	-0.047	-0.047	0.000	0.000	0.000	0.000
475	A	477	HIS	0	0.013	0.012	33.781	0.169	0.169	0.000	0.000	0.000	0.000
476	A	478	SER	0	0.002	0.002	30.952	-0.026	-0.026	0.000	0.000	0.000	0.000
477	A	479	THR	0	-0.058	-0.029	28.308	-0.117	-0.117	0.000	0.000	0.000	0.000
478	A	480	VAL	0	-0.017	0.002	24.000	-0.014	-0.014	0.000	0.000	0.000	0.000
479	A	481	PHE	0	-0.003	-0.018	24.171	-0.102	-0.102	0.000	0.000	0.000	0.000
480	A	482	GLU	-1	-0.774	-0.884	18.802	-30.793	-30.793	0.000	0.000	0.000	0.000
481	A	483	PRO	0	-0.041	-0.023	18.950	-0.361	-0.361	0.000	0.000	0.000	0.000
482	A	484	VAL	0	0.009	0.010	12.881	-1.766	-1.766	0.000	0.000	0.000	0.000
483	A	485	ARG	1	0.780	0.864	11.910	43.823	43.823	0.000	0.000	0.000	0.000
484	A	486	LYS	1	0.867	0.933	12.608	29.773	29.773	0.000	0.000	0.000	0.000
485	A	487	GLU	-1	-0.734	-0.819	8.288	-47.073	-47.073	0.000	0.000	0.000	0.000
486	A	488	VAL	0	-0.038	-0.016	8.403	-5.102	-5.102	0.000	0.000	0.000	0.000
487	A	489	LYS	1	0.788	0.883	8.586	51.959	51.959	0.000	0.000	0.000	0.000
488	A	490	GLY	0	0.047	0.010	9.672	-2.918	-2.918	0.000	0.000	0.000	0.000
489	A	491	TYR	0	-0.060	-0.048	12.117	0.041	0.041	0.000	0.000	0.000	0.000
490	A	492	VAL	0	-0.040	-0.020	13.387	1.835	1.835	0.000	0.000	0.000	0.000
491	A	493	VAL	0	-0.007	0.001	17.074	-0.690	-0.690	0.000	0.000	0.000	0.000
492	A	494	ASP	-1	-0.763	-0.876	19.698	-26.530	-26.530	0.000	0.000	0.000	0.000
493	A	495	PRO	0	0.017	0.003	21.596	0.367	0.367	0.000	0.000	0.000	0.000
494	A	496	LEU	0	0.023	0.018	24.595	0.733	0.733	0.000	0.000	0.000	0.000
495	A	497	GLY	0	-0.068	-0.033	23.524	0.174	0.174	0.000	0.000	0.000	0.000
496	A	498	LYS	1	0.875	0.960	19.958	24.797	24.797	0.000	0.000	0.000	0.000
497	A	499	HIS	1	0.733	0.835	16.425	30.422	30.422	0.000	0.000	0.000	0.000
498	A	500	HIS	1	0.817	0.890	14.809	31.852	31.852	0.000	0.000	0.000	0.000
499	A	501	PHE	0	0.029	-0.014	9.674	-1.610	-1.610	0.000	0.000	0.000	0.000
500	A	502	GLU	-1	-0.813	-0.904	9.284	-44.921	-44.921	0.000	0.000	0.000	0.000
501	A	503	ASN	0	-0.012	-0.008	10.573	-2.091	-2.091	0.000	0.000	0.000	0.000
502	A	504	VAL	0	-0.039	0.006	7.205	0.912	0.912	0.000	0.000	0.000	0.000
503	A	505	SER	0	0.011	-0.004	5.053	-5.435	-5.435	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:1:LYS)