FMO DATABASE

FMODB ID: KZ923

Calculation Name: 3DBH-A-Xray549

Preferred Name: NEDD8

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DBH

Chain ID: A

ChEMBL ID: CHEMBL4295831

UniProt ID: Q15843

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	524
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10102711.076894
FMO2-HF: Nuclear repulsion	9894980.529037
FMO2-HF: Total energy	-207730.547857
FMO2-MP2: Total energy	-208338.025535

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:6:LYS)

Summations of interaction energy for fragment #1(A:6: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.
-311.764	-308.254	0.105	-1.383	-2.23	-0.008

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.828 / q_NPA : 1.887

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	8	LEU	0	0.007	0.004	2.937	2.905	5.512	0.105	-1.129	-1.583	-0.007
4	A	9	LYS	1	0.874	0.936	3.460	78.069	78.841	0.001	-0.248	-0.524	-0.001
5	A	10	GLU	-1	-0.907	-0.944	5.149	-49.277	-49.146	-0.001	-0.006	-0.123	0.000
6	A	11	GLN	0	-0.046	-0.044	7.132	1.051	1.051	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.795	0.904	7.202	62.061	62.061	0.000	0.000	0.000	0.000
8	A	13	TYR	0	0.078	0.044	8.118	4.058	4.058	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.744	-0.840	11.245	-32.703	-32.703	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.822	0.884	13.299	34.151	34.151	0.000	0.000	0.000	0.000
11	A	16	GLN	0	-0.006	0.000	13.306	2.985	2.985	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.028	0.025	10.158	0.914	0.914	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.778	0.867	14.825	34.688	34.688	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.044	-0.008	18.065	1.721	1.721	0.000	0.000	0.000	0.000
15	A	20	TRP	0	-0.004	-0.011	14.611	2.470	2.470	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.028	0.027	15.748	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.888	-0.961	11.245	-45.375	-45.375	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.037	-0.029	12.633	-2.865	-2.865	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.021	0.008	15.140	0.772	0.772	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.001	0.011	10.259	3.160	3.160	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.953	-0.982	10.990	-44.084	-44.084	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.044	-0.010	12.620	0.466	0.466	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.008	0.005	14.398	1.394	1.394	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.805	-0.914	8.465	-61.007	-61.007	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.082	-0.046	12.648	-1.207	-1.207	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.042	-0.009	14.939	1.946	1.946	0.000	0.000	0.000	0.000
27	A	32	HIS	0	0.010	0.005	17.347	-1.333	-1.333	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.002	-0.003	20.099	1.374	1.374	0.000	0.000	0.000	0.000
29	A	34	CYS	0	-0.003	0.014	22.418	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.025	0.003	25.513	0.369	0.369	0.000	0.000	0.000	0.000
31	A	36	ILE	0	0.008	0.003	26.988	0.206	0.206	0.000	0.000	0.000	0.000
32	A	37	ASN	0	-0.030	-0.013	30.148	-0.209	-0.209	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.034	0.005	28.584	-0.270	-0.270	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.051	-0.060	29.928	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.010	0.005	30.230	-0.705	-0.705	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.006	-0.034	29.632	-0.469	-0.469	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.008	0.005	28.424	-0.533	-0.533	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.041	-0.031	25.830	-1.199	-1.199	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.826	-0.899	24.646	-22.948	-22.948	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.022	-0.007	24.467	-0.759	-0.759	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.005	0.008	21.015	-0.907	-0.907	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.876	0.936	20.372	22.342	22.342	0.000	0.000	0.000	0.000
43	A	48	ASN	0	-0.047	-0.031	19.381	-1.778	-1.778	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.008	0.004	18.886	-0.565	-0.565	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.011	0.008	15.531	-1.960	-1.960	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.017	-0.003	14.481	-2.551	-2.551	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.032	-0.007	13.660	-2.490	-2.490	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.036	0.010	11.828	-2.415	-2.415	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.051	-0.019	12.823	-0.815	-0.815	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.053	0.016	13.138	-1.154	-1.154	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.080	-0.029	14.145	-0.757	-0.757	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.043	0.023	16.941	1.308	1.308	0.000	0.000	0.000	0.000
53	A	58	THR	0	-0.046	-0.026	20.302	-0.316	-0.316	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.035	0.003	23.613	0.541	0.541	0.000	0.000	0.000	0.000
55	A	60	ILE	0	0.002	-0.006	26.237	0.139	0.139	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.697	-0.827	29.864	-17.559	-17.559	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.043	0.037	32.409	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.120	-0.072	35.466	0.759	0.759	0.000	0.000	0.000	0.000
59	A	64	GLN	0	-0.012	-0.011	34.992	-0.648	-0.648	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.034	0.003	32.463	0.206	0.206	0.000	0.000	0.000	0.000
61	A	66	SER	0	0.036	0.011	35.420	0.473	0.473	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.032	-0.032	37.310	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.945	-0.974	38.620	-14.754	-14.754	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.756	-0.859	34.063	-17.065	-17.065	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.022	-0.025	33.080	-0.425	-0.425	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.058	-0.014	34.163	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.087	-0.063	34.361	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	73	ASN	0	0.081	0.043	28.549	-0.954	-0.954	0.000	0.000	0.000	0.000
69	A	74	PHE	0	-0.028	-0.015	24.123	0.083	0.083	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.005	-0.008	21.695	-0.575	-0.575	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.033	0.024	26.345	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	77	GLN	0	0.049	0.044	28.360	0.591	0.591	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.984	0.987	31.045	15.642	15.642	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.026	-0.011	30.585	0.446	0.446	0.000	0.000	0.000	0.000
75	A	80	SER	0	0.001	-0.014	30.577	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	81	ILE	0	0.005	-0.004	32.686	0.119	0.119	0.000	0.000	0.000	0.000
77	A	82	GLY	0	-0.062	-0.029	36.168	0.120	0.120	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.909	0.966	32.193	18.343	18.343	0.000	0.000	0.000	0.000
79	A	84	ASN	0	0.077	0.035	31.253	-0.315	-0.315	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.782	0.853	31.012	17.074	17.074	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.004	0.000	28.389	-0.569	-0.569	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.936	-0.964	26.737	-21.571	-21.571	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.025	0.003	26.060	-0.765	-0.765	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.001	-0.004	26.252	-0.486	-0.486	0.000	0.000	0.000	0.000
85	A	90	MET	0	-0.059	0.004	21.173	-1.143	-1.143	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.951	-0.977	21.349	-24.327	-24.327	0.000	0.000	0.000	0.000
87	A	92	PHE	0	0.014	0.001	21.013	-0.812	-0.812	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.033	-0.023	20.799	-0.816	-0.816	0.000	0.000	0.000	0.000
89	A	94	GLN	0	-0.013	0.003	16.177	-2.816	-2.816	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.954	-0.977	15.992	-29.000	-29.000	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.086	-0.025	16.001	-1.068	-1.068	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.014	-0.025	10.368	-5.182	-5.182	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.007	0.008	8.599	1.035	1.035	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.952	-0.967	6.332	-71.206	-71.206	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.016	0.015	9.196	-0.510	-0.510	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.032	-0.010	12.863	1.069	1.069	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.035	0.009	15.516	1.257	1.257	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.036	-0.040	18.823	0.283	0.283	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.004	-0.015	22.197	0.070	0.070	0.000	0.000	0.000	0.000
100	A	105	VAL	0	0.020	0.003	25.940	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.948	-0.966	29.518	-18.959	-18.959	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.927	-0.968	32.575	-17.177	-17.177	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.044	-0.028	34.334	-0.234	-0.234	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.062	0.010	34.375	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.809	-0.875	36.211	-14.830	-14.830	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.004	-0.001	38.149	0.127	0.127	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.079	0.037	32.471	0.079	0.079	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.054	-0.027	36.607	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.855	-0.889	38.610	-14.320	-14.320	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.057	-0.033	38.381	0.429	0.429	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.883	-0.948	33.383	-18.945	-18.945	0.000	0.000	0.000	0.000
112	A	117	PRO	0	0.014	0.012	35.037	-0.479	-0.479	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.049	-0.031	33.515	-0.158	-0.158	0.000	0.000	0.000	0.000
114	A	119	PHE	0	-0.022	0.004	27.731	-0.929	-0.929	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.054	-0.004	29.282	-0.917	-0.917	0.000	0.000	0.000	0.000
116	A	121	CYS	0	-0.026	-0.014	28.519	-0.376	-0.376	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.843	0.940	24.935	22.064	22.064	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.018	0.002	23.530	-0.873	-0.873	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.024	-0.009	21.276	0.154	0.154	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.018	-0.018	23.709	0.638	0.638	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.006	0.012	25.667	-0.528	-0.528	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.018	0.009	25.922	0.481	0.481	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.035	0.007	28.833	0.013	0.013	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.009	-0.008	30.424	0.178	0.178	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.003	-0.005	33.448	0.092	0.092	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.003	0.013	35.795	0.296	0.296	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.003	0.018	38.621	0.187	0.187	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.828	-0.933	41.788	-13.327	-13.327	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.036	-0.024	43.492	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.017	-0.022	38.248	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.031	-0.002	38.659	-0.498	-0.498	0.000	0.000	0.000	0.000
132	A	137	LEU	0	0.009	0.000	39.444	-0.266	-0.266	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.772	0.857	41.171	14.721	14.721	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.024	0.012	33.630	-0.205	-0.205	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.002	-0.005	36.676	-0.373	-0.373	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.915	-0.958	37.929	-15.019	-15.019	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.028	0.021	36.141	-0.152	-0.152	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0.005	0.008	31.783	-0.351	-0.351	0.000	0.000	0.000	0.000
139	A	144	TRP	0	-0.001	0.005	34.592	-0.425	-0.425	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.089	-0.059	36.894	0.033	0.033	0.000	0.000	0.000	0.000
141	A	146	SER	0	-0.054	-0.030	33.475	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.067	-0.033	32.859	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	148	ILE	0	0.012	0.015	28.541	-0.515	-0.515	0.000	0.000	0.000	0.000
144	A	149	PRO	0	-0.037	-0.016	27.406	0.535	0.535	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.022	0.022	29.470	-0.478	-0.478	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.012	-0.011	28.619	0.361	0.361	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.006	-0.001	31.464	-0.257	-0.257	0.000	0.000	0.000	0.000
148	A	153	CYS	0	-0.027	-0.007	31.385	0.081	0.081	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.808	0.843	33.930	14.912	14.912	0.000	0.000	0.000	0.000
150	A	155	THR	0	0.006	0.005	34.293	0.075	0.075	0.000	0.000	0.000	0.000
151	A	156	TYR	0	0.002	0.008	37.150	0.090	0.090	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.050	0.025	40.885	0.263	0.263	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.073	-0.045	40.258	-0.383	-0.383	0.000	0.000	0.000	0.000
154	A	159	VAL	0	0.010	0.011	40.962	0.029	0.029	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.010	0.013	36.874	-0.252	-0.252	0.000	0.000	0.000	0.000
156	A	161	TYR	0	0.003	-0.007	37.349	0.212	0.212	0.000	0.000	0.000	0.000
157	A	162	MET	0	-0.003	0.003	31.692	-0.629	-0.629	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.812	0.890	35.361	15.776	15.776	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.035	0.005	30.571	-0.481	-0.481	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.006	-0.008	33.459	0.665	0.665	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.010	-0.005	29.346	-0.540	-0.540	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.949	0.985	33.593	16.429	16.429	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.769	-0.872	34.171	-16.691	-16.691	0.000	0.000	0.000	0.000
164	A	169	HIS	0	0.021	0.023	26.504	-0.304	-0.304	0.000	0.000	0.000	0.000
165	A	170	PRO	0	-0.043	-0.010	29.901	0.309	0.309	0.000	0.000	0.000	0.000
166	A	171	VAL	0	0.007	0.006	27.802	-0.655	-0.655	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.004	-0.013	26.692	0.732	0.732	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.850	-0.918	21.867	-26.621	-26.621	0.000	0.000	0.000	0.000
169	A	174	SER	0	-0.020	-0.041	25.727	-0.527	-0.527	0.000	0.000	0.000	0.000
170	A	175	HIS	1	0.824	0.909	22.210	25.238	25.238	0.000	0.000	0.000	0.000
171	A	176	PRO	0	0.007	0.021	27.666	0.127	0.127	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.891	-0.945	30.421	-19.538	-19.538	0.000	0.000	0.000	0.000
173	A	178	ASN	0	-0.065	-0.037	31.779	0.286	0.286	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.008	0.002	34.578	0.086	0.086	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.015	0.018	36.329	0.149	0.149	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.835	-0.925	35.274	-17.841	-17.841	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.778	-0.860	36.975	-15.638	-15.638	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.024	0.005	38.696	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.765	0.862	39.046	15.585	15.585	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.007	0.007	43.552	0.251	0.251	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.756	-0.854	46.441	-13.181	-13.181	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.779	0.886	46.300	13.416	13.416	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.002	0.020	45.518	-0.312	-0.312	0.000	0.000	0.000	0.000
184	A	189	PHE	0	0.019	0.005	39.640	0.213	0.213	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.037	-0.030	44.946	0.093	0.093	0.000	0.000	0.000	0.000
186	A	191	GLU	-1	-0.749	-0.896	41.444	-14.759	-14.759	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.013	0.007	41.534	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	193	ARG	1	0.946	0.977	43.837	12.765	12.765	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.929	-0.969	46.296	-13.060	-13.060	0.000	0.000	0.000	0.000
190	A	195	HIS	0	0.000	-0.002	41.879	0.105	0.105	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.036	0.005	44.121	0.107	0.107	0.000	0.000	0.000	0.000
192	A	197	GLN	0	-0.015	-0.011	47.517	0.166	0.166	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.124	-0.061	46.321	0.099	0.099	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.005	-0.006	43.340	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	200	ASP	-1	-0.835	-0.940	49.696	-11.363	-11.363	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.001	-0.003	49.683	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.839	-0.900	53.016	-11.144	-11.144	0.000	0.000	0.000	0.000
198	A	203	HIS	1	0.740	0.843	55.198	11.037	11.037	0.000	0.000	0.000	0.000
199	A	204	MET	0	0.008	0.029	47.745	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.792	-0.882	49.897	-11.935	-11.935	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.832	0.905	51.128	11.928	11.928	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.806	0.868	47.461	12.567	12.567	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.791	-0.906	45.711	-13.961	-13.961	0.000	0.000	0.000	0.000
204	A	209	HIS	0	-0.042	-0.001	47.581	-0.336	-0.336	0.000	0.000	0.000	0.000
205	A	210	SER	0	0.044	0.022	46.970	-0.086	-0.086	0.000	0.000	0.000	0.000
206	A	211	HIS	1	0.838	0.922	43.282	13.692	13.692	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.041	0.024	43.421	-0.358	-0.358	0.000	0.000	0.000	0.000
208	A	213	PRO	0	0.032	0.013	40.855	0.099	0.099	0.000	0.000	0.000	0.000
209	A	214	TRP	0	0.111	0.050	39.401	0.325	0.325	0.000	0.000	0.000	0.000
210	A	215	ILE	0	0.007	0.005	40.022	0.350	0.350	0.000	0.000	0.000	0.000
211	A	216	VAL	0	-0.016	-0.009	43.715	0.245	0.245	0.000	0.000	0.000	0.000
212	A	217	ILE	0	-0.019	0.000	46.359	0.302	0.302	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.002	-0.005	46.442	0.299	0.299	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.010	0.000	47.622	0.294	0.294	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.855	0.943	49.639	12.288	12.288	0.000	0.000	0.000	0.000
216	A	221	TYR	0	0.087	0.046	52.446	0.246	0.246	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.038	-0.015	50.244	0.242	0.242	0.000	0.000	0.000	0.000
218	A	223	ALA	0	-0.010	-0.004	53.479	0.183	0.183	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.008	0.002	55.139	0.058	0.058	0.000	0.000	0.000	0.000
220	A	225	TRP	0	0.038	0.007	56.809	0.193	0.193	0.000	0.000	0.000	0.000
221	A	226	TYR	0	-0.042	-0.040	52.476	0.116	0.116	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.015	0.009	58.320	0.138	0.138	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.929	-0.966	61.355	-10.012	-10.012	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.027	-0.025	60.598	0.129	0.129	0.000	0.000	0.000	0.000
225	A	230	ASN	0	-0.077	-0.028	62.530	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.010	0.001	58.190	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	ARG	1	0.826	0.934	57.554	10.105	10.105	0.000	0.000	0.000	0.000
228	A	233	ILE	0	0.020	0.011	50.836	0.046	0.046	0.000	0.000	0.000	0.000
229	A	234	PRO	0	-0.002	0.005	54.092	0.120	0.120	0.000	0.000	0.000	0.000
230	A	235	LYS	1	0.954	0.978	54.107	10.866	10.866	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.059	-0.049	55.166	-0.099	-0.099	0.000	0.000	0.000	0.000
232	A	237	TYR	0	0.040	0.004	52.542	-0.084	-0.084	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.834	0.894	57.069	9.955	9.955	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.757	-0.861	58.172	-10.623	-10.623	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.896	0.948	50.448	12.202	12.202	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.832	-0.899	55.489	-11.550	-11.550	0.000	0.000	0.000	0.000
237	A	242	ASP	-1	-0.790	-0.870	57.527	-10.143	-10.143	0.000	0.000	0.000	0.000
238	A	243	PHE	0	-0.030	-0.014	51.865	0.004	0.004	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.780	0.869	50.235	11.928	11.928	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.869	-0.931	55.480	-10.665	-10.665	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.035	-0.008	57.527	0.036	0.036	0.000	0.000	0.000	0.000
242	A	247	ILE	0	0.001	0.001	51.441	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	248	ARG	1	0.888	0.923	55.239	11.163	11.163	0.000	0.000	0.000	0.000
244	A	249	GLN	0	-0.085	-0.031	56.952	0.152	0.152	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.048	0.023	56.352	0.134	0.134	0.000	0.000	0.000	0.000
246	A	251	ILE	0	-0.100	-0.046	53.726	-0.176	-0.176	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.007	0.022	54.908	0.225	0.225	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.820	0.869	55.949	11.185	11.185	0.000	0.000	0.000	0.000
249	A	259	PRO	0	-0.023	-0.014	55.812	-0.216	-0.216	0.000	0.000	0.000	0.000
250	A	260	GLU	-1	-0.887	-0.916	54.282	-11.038	-11.038	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.856	-0.921	49.873	-12.863	-12.863	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.707	-0.866	49.908	-11.938	-11.938	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.910	-0.943	44.567	-13.954	-13.954	0.000	0.000	0.000	0.000
254	A	264	ASN	0	0.038	0.003	44.975	0.129	0.129	0.000	0.000	0.000	0.000
255	A	265	PHE	0	0.012	0.005	46.207	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	266	GLU	-1	-0.849	-0.916	49.515	-12.185	-12.185	0.000	0.000	0.000	0.000
257	A	267	GLU	-1	-0.854	-0.934	41.369	-14.974	-14.974	0.000	0.000	0.000	0.000
258	A	268	ALA	0	0.002	0.004	46.059	-0.143	-0.143	0.000	0.000	0.000	0.000
259	A	269	ILE	0	-0.003	0.001	47.571	0.027	0.027	0.000	0.000	0.000	0.000
260	A	270	LYS	1	0.852	0.926	46.071	13.062	13.062	0.000	0.000	0.000	0.000
261	A	271	ASN	0	0.023	-0.004	42.762	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	272	VAL	0	-0.014	0.012	46.164	-0.086	-0.086	0.000	0.000	0.000	0.000
263	A	273	ASN	0	-0.071	-0.031	46.631	0.325	0.325	0.000	0.000	0.000	0.000
264	A	274	THR	0	-0.024	-0.024	43.136	0.136	0.136	0.000	0.000	0.000	0.000
265	A	275	ALA	0	0.021	0.008	44.354	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	276	LEU	0	-0.021	0.003	45.361	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	277	ASN	0	-0.039	-0.028	47.663	-0.143	-0.143	0.000	0.000	0.000	0.000
268	A	278	THR	0	0.005	0.006	42.018	-0.144	-0.144	0.000	0.000	0.000	0.000
269	A	279	THR	0	-0.078	-0.040	42.495	-0.439	-0.439	0.000	0.000	0.000	0.000
270	A	280	GLN	0	0.000	-0.010	43.134	0.626	0.626	0.000	0.000	0.000	0.000
271	A	281	ILE	0	0.015	0.024	41.444	-0.442	-0.442	0.000	0.000	0.000	0.000
272	A	282	PRO	0	-0.009	-0.005	38.732	0.350	0.350	0.000	0.000	0.000	0.000
273	A	283	SER	0	0.043	0.015	41.902	0.027	0.027	0.000	0.000	0.000	0.000
274	A	284	SER	0	0.038	0.020	38.137	0.071	0.071	0.000	0.000	0.000	0.000
275	A	285	ILE	0	-0.066	-0.024	36.599	-0.277	-0.277	0.000	0.000	0.000	0.000
276	A	286	GLU	-1	-0.841	-0.935	39.718	-13.801	-13.801	0.000	0.000	0.000	0.000
277	A	287	ASP	-1	-0.906	-0.955	41.642	-14.036	-14.036	0.000	0.000	0.000	0.000
278	A	288	ILE	0	-0.060	-0.025	35.763	-0.057	-0.057	0.000	0.000	0.000	0.000
279	A	289	PHE	0	0.011	-0.023	38.512	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	290	ASN	0	-0.046	-0.025	41.861	0.263	0.263	0.000	0.000	0.000	0.000
281	A	291	ASP	-1	-0.729	-0.811	41.150	-14.807	-14.807	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.848	-0.925	43.260	-13.926	-13.926	0.000	0.000	0.000	0.000
283	A	293	ARG	1	0.844	0.908	35.074	16.910	16.910	0.000	0.000	0.000	0.000
284	A	294	CYS	0	-0.033	-0.002	39.632	-0.483	-0.483	0.000	0.000	0.000	0.000
285	A	295	ILE	0	-0.036	-0.002	40.680	0.070	0.070	0.000	0.000	0.000	0.000
286	A	296	ASN	0	-0.048	-0.033	43.805	0.163	0.163	0.000	0.000	0.000	0.000
287	A	297	ILE	0	-0.041	-0.007	38.563	-0.314	-0.314	0.000	0.000	0.000	0.000
288	A	298	THR	0	0.023	-0.002	39.945	0.255	0.255	0.000	0.000	0.000	0.000
289	A	299	LYS	1	0.943	0.959	38.009	15.561	15.561	0.000	0.000	0.000	0.000
290	A	300	GLN	0	0.034	0.013	36.273	-0.579	-0.579	0.000	0.000	0.000	0.000
291	A	301	THR	0	-0.013	0.005	35.721	-0.225	-0.225	0.000	0.000	0.000	0.000
292	A	302	PRO	0	0.020	0.017	31.086	-0.249	-0.249	0.000	0.000	0.000	0.000
293	A	303	SER	0	0.055	0.014	27.972	0.541	0.541	0.000	0.000	0.000	0.000
294	A	304	PHE	0	0.046	0.020	30.125	0.297	0.297	0.000	0.000	0.000	0.000
295	A	305	TRP	0	0.008	-0.013	31.502	0.337	0.337	0.000	0.000	0.000	0.000
296	A	306	ILE	0	-0.015	0.006	33.528	0.526	0.526	0.000	0.000	0.000	0.000
297	A	307	LEU	0	-0.013	-0.008	28.962	0.372	0.372	0.000	0.000	0.000	0.000
298	A	308	ALA	0	0.008	0.006	33.690	0.338	0.338	0.000	0.000	0.000	0.000
299	A	309	ARG	1	0.821	0.886	36.200	14.930	14.930	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.014	-0.010	35.761	0.374	0.374	0.000	0.000	0.000	0.000
301	A	311	LEU	0	-0.028	-0.016	34.744	0.206	0.206	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.896	0.950	37.829	14.274	14.274	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.890	-0.942	41.099	-13.932	-13.932	0.000	0.000	0.000	0.000
304	A	314	PHE	0	-0.006	0.011	39.310	0.229	0.229	0.000	0.000	0.000	0.000
305	A	315	VAL	0	-0.036	-0.006	40.772	0.259	0.259	0.000	0.000	0.000	0.000
306	A	316	ALA	0	-0.024	-0.003	43.126	0.341	0.341	0.000	0.000	0.000	0.000
307	A	317	LYS	1	0.916	0.962	44.904	14.051	14.051	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.884	-0.945	41.848	-14.565	-14.565	0.000	0.000	0.000	0.000
309	A	319	GLY	0	0.033	0.008	42.703	-0.121	-0.121	0.000	0.000	0.000	0.000
310	A	320	GLN	0	-0.108	-0.060	43.281	0.083	0.083	0.000	0.000	0.000	0.000
311	A	321	GLY	0	0.044	0.028	46.430	0.185	0.185	0.000	0.000	0.000	0.000
312	A	322	ASN	0	-0.072	-0.045	43.018	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	323	LEU	0	0.068	0.038	37.719	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	324	PRO	0	-0.007	-0.002	35.537	0.255	0.255	0.000	0.000	0.000	0.000
315	A	325	VAL	0	-0.058	-0.030	36.496	-0.087	-0.087	0.000	0.000	0.000	0.000
316	A	326	ARG	1	0.882	0.923	32.370	17.065	17.065	0.000	0.000	0.000	0.000
317	A	327	GLY	0	-0.024	-0.017	32.242	-0.619	-0.619	0.000	0.000	0.000	0.000
318	A	328	THR	0	-0.047	-0.021	29.889	-0.222	-0.222	0.000	0.000	0.000	0.000
319	A	329	ILE	0	-0.034	-0.010	32.728	0.538	0.538	0.000	0.000	0.000	0.000
320	A	330	PRO	0	0.015	0.021	33.512	-0.533	-0.533	0.000	0.000	0.000	0.000
321	A	331	ASP	-1	-0.879	-0.932	33.413	-17.631	-17.631	0.000	0.000	0.000	0.000
322	A	332	MET	0	-0.071	-0.043	35.239	0.622	0.622	0.000	0.000	0.000	0.000
323	A	333	ILE	0	0.000	0.012	38.633	-0.214	-0.214	0.000	0.000	0.000	0.000
324	A	334	ALA	0	-0.058	-0.031	39.121	0.426	0.426	0.000	0.000	0.000	0.000
325	A	335	ASP	-1	-0.852	-0.928	39.598	-15.363	-15.363	0.000	0.000	0.000	0.000
326	A	336	SER	0	0.027	0.002	35.322	-0.054	-0.054	0.000	0.000	0.000	0.000
327	A	337	GLY	0	0.004	0.008	36.444	-0.364	-0.364	0.000	0.000	0.000	0.000
328	A	338	LYS	1	0.779	0.882	38.427	14.058	14.058	0.000	0.000	0.000	0.000
329	A	339	TYR	0	0.004	-0.008	32.792	-0.102	-0.102	0.000	0.000	0.000	0.000
330	A	340	ILE	0	0.018	0.010	31.592	-0.183	-0.183	0.000	0.000	0.000	0.000
331	A	341	LYS	1	0.890	0.955	35.023	14.404	14.404	0.000	0.000	0.000	0.000
332	A	342	LEU	0	0.012	0.005	37.848	0.016	0.016	0.000	0.000	0.000	0.000
333	A	343	GLN	0	0.042	0.015	31.017	-0.240	-0.240	0.000	0.000	0.000	0.000
334	A	344	ASN	0	-0.015	-0.031	32.465	-0.782	-0.782	0.000	0.000	0.000	0.000
335	A	345	VAL	0	-0.026	0.010	34.712	-0.072	-0.072	0.000	0.000	0.000	0.000
336	A	346	TYR	0	0.019	-0.016	35.755	0.105	0.105	0.000	0.000	0.000	0.000
337	A	347	ARG	1	0.941	0.992	26.638	21.087	21.087	0.000	0.000	0.000	0.000
338	A	348	GLU	-1	-0.824	-0.923	32.273	-19.174	-19.174	0.000	0.000	0.000	0.000
339	A	349	LYS	1	0.840	0.926	34.730	15.440	15.440	0.000	0.000	0.000	0.000
340	A	350	ALA	0	0.061	0.036	32.997	0.086	0.086	0.000	0.000	0.000	0.000
341	A	351	LYS	1	0.786	0.889	30.355	19.191	19.191	0.000	0.000	0.000	0.000
342	A	352	LYS	1	0.867	0.944	32.972	16.060	16.060	0.000	0.000	0.000	0.000
343	A	353	ASP	-1	-0.751	-0.871	36.458	-15.873	-15.873	0.000	0.000	0.000	0.000
344	A	354	ALA	0	0.035	0.004	31.461	0.070	0.070	0.000	0.000	0.000	0.000
345	A	355	ALA	0	-0.003	0.000	33.619	-0.171	-0.171	0.000	0.000	0.000	0.000
346	A	356	ALA	0	-0.032	-0.007	34.540	0.181	0.181	0.000	0.000	0.000	0.000
347	A	357	VAL	0	0.032	0.011	34.238	0.190	0.190	0.000	0.000	0.000	0.000
348	A	358	GLY	0	0.029	0.007	33.585	0.005	0.005	0.000	0.000	0.000	0.000
349	A	359	ASN	0	-0.024	-0.021	34.235	-0.147	-0.147	0.000	0.000	0.000	0.000
350	A	360	HIS	0	-0.038	-0.022	37.498	0.392	0.392	0.000	0.000	0.000	0.000
351	A	361	VAL	0	0.033	0.010	32.010	0.183	0.183	0.000	0.000	0.000	0.000
352	A	362	ALA	0	0.008	0.012	35.229	0.040	0.040	0.000	0.000	0.000	0.000
353	A	363	LYS	1	0.869	0.934	36.109	15.339	15.339	0.000	0.000	0.000	0.000
354	A	364	LEU	0	0.022	0.019	37.536	0.254	0.254	0.000	0.000	0.000	0.000
355	A	365	LEU	0	0.019	0.020	31.923	0.198	0.198	0.000	0.000	0.000	0.000
356	A	366	GLN	0	-0.012	-0.015	36.206	0.233	0.233	0.000	0.000	0.000	0.000
357	A	367	SER	0	-0.112	-0.057	38.903	0.292	0.292	0.000	0.000	0.000	0.000
358	A	368	ILE	0	-0.004	0.012	36.659	0.320	0.320	0.000	0.000	0.000	0.000
359	A	369	GLY	0	-0.050	-0.029	38.157	0.011	0.011	0.000	0.000	0.000	0.000
360	A	370	GLN	0	-0.025	0.001	32.948	-0.607	-0.607	0.000	0.000	0.000	0.000
361	A	371	ALA	0	0.035	0.016	30.442	0.306	0.306	0.000	0.000	0.000	0.000
362	A	372	PRO	0	-0.011	-0.023	31.858	-0.382	-0.382	0.000	0.000	0.000	0.000
363	A	373	GLU	-1	-0.921	-0.943	26.404	-22.719	-22.719	0.000	0.000	0.000	0.000
364	A	374	SER	0	-0.093	-0.069	27.197	-0.865	-0.865	0.000	0.000	0.000	0.000
365	A	375	ILE	0	-0.031	-0.010	27.090	-0.139	-0.139	0.000	0.000	0.000	0.000
366	A	376	SER	0	-0.013	-0.023	23.460	0.011	0.011	0.000	0.000	0.000	0.000
367	A	377	GLU	-1	-0.827	-0.925	25.158	-22.652	-22.652	0.000	0.000	0.000	0.000
368	A	378	LYS	1	0.945	0.968	17.476	33.054	33.054	0.000	0.000	0.000	0.000
369	A	379	GLU	-1	-0.768	-0.853	23.490	-24.214	-24.214	0.000	0.000	0.000	0.000
370	A	380	LEU	0	0.003	0.020	25.402	0.606	0.606	0.000	0.000	0.000	0.000
371	A	381	LYS	1	0.862	0.912	25.986	23.464	23.464	0.000	0.000	0.000	0.000
372	A	382	LEU	0	0.022	0.024	22.743	0.606	0.606	0.000	0.000	0.000	0.000
373	A	383	LEU	0	0.023	0.008	26.348	0.487	0.487	0.000	0.000	0.000	0.000
374	A	384	CYS	0	-0.044	-0.021	29.604	0.772	0.772	0.000	0.000	0.000	0.000
375	A	385	SER	0	-0.014	-0.003	28.225	0.432	0.432	0.000	0.000	0.000	0.000
376	A	386	ASN	0	-0.027	-0.021	26.731	0.321	0.321	0.000	0.000	0.000	0.000
377	A	387	SER	0	0.000	0.008	30.780	0.515	0.515	0.000	0.000	0.000	0.000
378	A	388	ALA	0	-0.020	-0.015	34.112	0.425	0.425	0.000	0.000	0.000	0.000
379	A	389	PHE	0	-0.011	-0.017	31.021	0.375	0.375	0.000	0.000	0.000	0.000
380	A	390	LEU	0	0.015	0.036	31.261	-0.393	-0.393	0.000	0.000	0.000	0.000
381	A	391	ARG	1	0.933	0.964	32.222	17.801	17.801	0.000	0.000	0.000	0.000
382	A	392	VAL	0	0.009	0.005	32.592	-0.521	-0.521	0.000	0.000	0.000	0.000
383	A	393	VAL	0	-0.017	0.012	33.481	0.522	0.522	0.000	0.000	0.000	0.000
384	A	394	ARG	1	0.759	0.829	34.955	15.426	15.426	0.000	0.000	0.000	0.000
385	A	395	CYS	0	-0.055	0.012	35.627	0.260	0.260	0.000	0.000	0.000	0.000
386	A	396	ARG	1	0.786	0.875	38.307	13.490	13.490	0.000	0.000	0.000	0.000
387	A	397	SER	0	0.008	-0.008	39.853	-0.254	-0.254	0.000	0.000	0.000	0.000
388	A	398	LEU	0	0.023	0.001	39.812	0.206	0.206	0.000	0.000	0.000	0.000
389	A	399	ALA	0	0.008	-0.002	41.876	0.311	0.311	0.000	0.000	0.000	0.000
390	A	400	GLU	-1	-0.811	-0.887	43.456	-13.941	-13.941	0.000	0.000	0.000	0.000
391	A	401	GLU	-1	-0.746	-0.816	42.667	-14.192	-14.192	0.000	0.000	0.000	0.000
392	A	402	TYR	0	-0.021	-0.021	43.203	0.298	0.298	0.000	0.000	0.000	0.000
393	A	403	GLY	0	0.033	0.048	47.799	0.247	0.247	0.000	0.000	0.000	0.000
394	A	404	LEU	0	-0.025	-0.031	50.484	0.024	0.024	0.000	0.000	0.000	0.000
395	A	405	ASP	-1	-0.936	-0.968	54.001	-11.140	-11.140	0.000	0.000	0.000	0.000
396	A	406	THR	0	-0.084	-0.056	49.158	0.048	0.048	0.000	0.000	0.000	0.000
397	A	407	ILE	0	0.026	0.044	49.211	-0.280	-0.280	0.000	0.000	0.000	0.000
398	A	408	ASN	0	-0.012	-0.022	46.762	0.474	0.474	0.000	0.000	0.000	0.000
399	A	409	LYS	1	0.886	0.949	49.691	11.092	11.092	0.000	0.000	0.000	0.000
400	A	410	ASP	-1	-0.878	-0.940	52.394	-11.440	-11.440	0.000	0.000	0.000	0.000
401	A	411	GLU	-1	-0.852	-0.922	45.413	-13.461	-13.461	0.000	0.000	0.000	0.000
402	A	412	ILE	0	0.003	0.001	48.664	-0.022	-0.022	0.000	0.000	0.000	0.000
403	A	413	ILE	0	-0.033	-0.031	50.601	0.079	0.079	0.000	0.000	0.000	0.000
404	A	414	SER	0	0.010	0.011	51.746	0.121	0.121	0.000	0.000	0.000	0.000
405	A	415	SER	0	-0.032	-0.020	48.476	-0.104	-0.104	0.000	0.000	0.000	0.000
406	A	416	MET	0	-0.076	-0.046	50.591	-0.099	-0.099	0.000	0.000	0.000	0.000
407	A	417	ASP	-1	-0.905	-0.935	53.209	-10.962	-10.962	0.000	0.000	0.000	0.000
408	A	418	ASN	0	-0.056	-0.023	50.342	0.323	0.323	0.000	0.000	0.000	0.000
409	A	419	PRO	0	-0.002	-0.023	52.507	-0.179	-0.179	0.000	0.000	0.000	0.000
410	A	420	ASP	-1	-0.821	-0.876	50.900	-11.572	-11.572	0.000	0.000	0.000	0.000
411	A	421	ASN	0	0.020	0.032	47.278	-0.477	-0.477	0.000	0.000	0.000	0.000
412	A	422	GLU	-1	-0.780	-0.892	42.865	-13.655	-13.655	0.000	0.000	0.000	0.000
413	A	423	ILE	0	-0.010	0.000	45.385	-0.139	-0.139	0.000	0.000	0.000	0.000
414	A	424	VAL	0	0.029	0.007	46.888	0.053	0.053	0.000	0.000	0.000	0.000
415	A	425	LEU	0	-0.037	-0.018	43.914	0.078	0.078	0.000	0.000	0.000	0.000
416	A	426	TYR	0	-0.035	-0.039	43.279	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	427	LEU	0	-0.009	-0.001	45.551	0.070	0.070	0.000	0.000	0.000	0.000
418	A	428	MET	0	-0.031	-0.005	48.000	0.240	0.240	0.000	0.000	0.000	0.000
419	A	429	LEU	0	-0.017	-0.006	41.931	0.021	0.021	0.000	0.000	0.000	0.000
420	A	430	ARG	1	0.888	0.954	45.722	13.120	13.120	0.000	0.000	0.000	0.000
421	A	431	ALA	0	-0.020	0.001	47.929	0.154	0.154	0.000	0.000	0.000	0.000
422	A	432	VAL	0	-0.005	-0.010	45.954	0.188	0.188	0.000	0.000	0.000	0.000
423	A	433	ASP	-1	-0.744	-0.837	44.323	-14.034	-14.034	0.000	0.000	0.000	0.000
424	A	434	ARG	1	0.807	0.897	47.514	11.551	11.551	0.000	0.000	0.000	0.000
425	A	435	PHE	0	-0.013	-0.014	50.860	0.227	0.227	0.000	0.000	0.000	0.000
426	A	436	HIS	0	-0.035	-0.013	45.256	0.085	0.085	0.000	0.000	0.000	0.000
427	A	437	LYS	1	0.842	0.910	49.141	12.463	12.463	0.000	0.000	0.000	0.000
428	A	438	GLN	0	-0.005	0.007	50.588	0.188	0.188	0.000	0.000	0.000	0.000
429	A	439	GLN	0	-0.031	-0.032	52.729	0.190	0.190	0.000	0.000	0.000	0.000
430	A	440	GLY	0	-0.013	0.005	50.731	0.050	0.050	0.000	0.000	0.000	0.000
431	A	441	ARG	1	0.788	0.890	48.256	11.463	11.463	0.000	0.000	0.000	0.000
432	A	442	TYR	0	0.046	0.016	42.168	0.183	0.183	0.000	0.000	0.000	0.000
433	A	443	PRO	0	0.000	-0.010	48.081	0.138	0.138	0.000	0.000	0.000	0.000
434	A	444	GLY	0	0.013	0.003	49.339	-0.175	-0.175	0.000	0.000	0.000	0.000
435	A	445	VAL	0	-0.015	0.006	46.401	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	446	SER	0	-0.038	-0.018	48.509	-0.054	-0.054	0.000	0.000	0.000	0.000
437	A	447	ASN	0	0.025	-0.003	51.128	0.059	0.059	0.000	0.000	0.000	0.000
438	A	448	TYR	0	0.008	0.001	53.413	0.047	0.047	0.000	0.000	0.000	0.000
439	A	449	GLN	0	0.019	0.021	52.322	0.114	0.114	0.000	0.000	0.000	0.000
440	A	450	VAL	0	0.016	0.014	52.552	0.085	0.085	0.000	0.000	0.000	0.000
441	A	451	GLU	-1	-0.904	-0.949	55.139	-10.253	-10.253	0.000	0.000	0.000	0.000
442	A	452	GLU	-1	-0.886	-0.925	58.849	-10.210	-10.210	0.000	0.000	0.000	0.000
443	A	453	ASP	-1	-0.758	-0.893	53.853	-11.360	-11.360	0.000	0.000	0.000	0.000
444	A	454	ILE	0	0.074	0.028	55.589	-0.086	-0.086	0.000	0.000	0.000	0.000
445	A	455	GLY	0	0.000	0.009	56.878	0.018	0.018	0.000	0.000	0.000	0.000
446	A	456	LYS	1	0.795	0.896	56.778	10.798	10.798	0.000	0.000	0.000	0.000
447	A	457	LEU	0	0.013	0.013	51.224	-0.056	-0.056	0.000	0.000	0.000	0.000
448	A	458	LYS	1	0.899	0.925	55.127	10.199	10.199	0.000	0.000	0.000	0.000
449	A	459	SER	0	-0.039	-0.022	57.637	0.129	0.129	0.000	0.000	0.000	0.000
450	A	460	CYS	0	-0.090	-0.026	53.712	0.014	0.014	0.000	0.000	0.000	0.000
451	A	461	LEU	0	0.042	0.008	52.688	-0.085	-0.085	0.000	0.000	0.000	0.000
452	A	462	THR	0	-0.047	-0.033	55.123	0.040	0.040	0.000	0.000	0.000	0.000
453	A	463	GLY	0	0.002	-0.008	57.983	0.055	0.055	0.000	0.000	0.000	0.000
454	A	464	PHE	0	-0.014	-0.006	49.791	0.011	0.011	0.000	0.000	0.000	0.000
455	A	465	LEU	0	0.031	0.012	53.711	-0.044	-0.044	0.000	0.000	0.000	0.000
456	A	466	GLN	0	-0.045	-0.026	56.328	0.095	0.095	0.000	0.000	0.000	0.000
457	A	467	GLU	-1	-0.884	-0.910	53.961	-11.443	-11.443	0.000	0.000	0.000	0.000
458	A	468	TYR	0	0.022	-0.009	50.171	-0.011	-0.011	0.000	0.000	0.000	0.000
459	A	469	GLY	0	-0.025	-0.009	55.629	0.015	0.015	0.000	0.000	0.000	0.000
460	A	470	LEU	0	0.008	-0.002	52.789	-0.031	-0.031	0.000	0.000	0.000	0.000
461	A	471	SER	0	-0.033	-0.015	57.360	0.049	0.049	0.000	0.000	0.000	0.000
462	A	472	VAL	0	0.013	0.010	54.279	0.063	0.063	0.000	0.000	0.000	0.000
463	A	473	MET	0	-0.053	-0.016	57.501	0.050	0.050	0.000	0.000	0.000	0.000
464	A	474	VAL	0	0.043	0.016	53.467	-0.154	-0.154	0.000	0.000	0.000	0.000
465	A	475	LYS	1	0.842	0.901	54.630	11.419	11.419	0.000	0.000	0.000	0.000
466	A	476	ASP	-1	-0.794	-0.889	55.463	-10.535	-10.535	0.000	0.000	0.000	0.000
467	A	477	ASP	-1	-0.898	-0.950	54.465	-11.010	-11.010	0.000	0.000	0.000	0.000
468	A	478	TYR	0	-0.001	-0.025	49.277	-0.247	-0.247	0.000	0.000	0.000	0.000
469	A	479	VAL	0	0.002	-0.006	51.364	-0.210	-0.210	0.000	0.000	0.000	0.000
470	A	480	HIS	0	0.014	0.008	53.298	-0.149	-0.149	0.000	0.000	0.000	0.000
471	A	481	GLU	-1	-0.834	-0.908	47.801	-12.720	-12.720	0.000	0.000	0.000	0.000
472	A	482	PHE	0	0.023	-0.012	45.062	-0.237	-0.237	0.000	0.000	0.000	0.000
473	A	483	CYS	0	-0.044	-0.003	48.631	-0.116	-0.116	0.000	0.000	0.000	0.000
474	A	484	ARG	1	0.833	0.906	48.527	12.418	12.418	0.000	0.000	0.000	0.000
475	A	485	TYR	0	-0.022	-0.020	44.842	-0.230	-0.230	0.000	0.000	0.000	0.000
476	A	486	GLY	0	0.024	0.030	45.107	-0.293	-0.293	0.000	0.000	0.000	0.000
477	A	487	ALA	0	-0.032	-0.031	43.364	-0.117	-0.117	0.000	0.000	0.000	0.000
478	A	488	ALA	0	0.015	0.023	41.559	-0.366	-0.366	0.000	0.000	0.000	0.000
479	A	489	GLU	-1	-0.692	-0.805	34.290	-17.696	-17.696	0.000	0.000	0.000	0.000
480	A	490	PRO	0	-0.017	-0.007	36.921	-0.297	-0.297	0.000	0.000	0.000	0.000
481	A	491	HIS	0	-0.002	-0.008	28.808	0.295	0.295	0.000	0.000	0.000	0.000
482	A	492	THR	0	0.019	0.001	32.395	-0.400	-0.400	0.000	0.000	0.000	0.000
483	A	493	ILE	0	-0.002	0.011	33.396	-0.287	-0.287	0.000	0.000	0.000	0.000
484	A	494	ALA	0	0.047	0.024	31.950	-0.242	-0.242	0.000	0.000	0.000	0.000
485	A	495	ALA	0	0.012	0.005	29.015	-0.564	-0.564	0.000	0.000	0.000	0.000
486	A	496	PHE	0	-0.053	-0.018	29.017	-0.638	-0.638	0.000	0.000	0.000	0.000
487	A	497	LEU	0	-0.026	-0.010	30.548	-0.380	-0.380	0.000	0.000	0.000	0.000
488	A	498	GLY	0	0.061	0.017	27.850	-0.324	-0.324	0.000	0.000	0.000	0.000
489	A	499	GLY	0	-0.021	-0.007	25.882	-0.978	-0.978	0.000	0.000	0.000	0.000
490	A	500	ALA	0	-0.023	-0.011	26.415	-0.576	-0.576	0.000	0.000	0.000	0.000
491	A	501	ALA	0	0.062	-0.001	28.059	-0.355	-0.355	0.000	0.000	0.000	0.000
492	A	502	ALA	0	-0.006	0.003	22.638	-0.402	-0.402	0.000	0.000	0.000	0.000
493	A	503	GLN	0	0.043	0.030	22.957	-1.448	-1.448	0.000	0.000	0.000	0.000
494	A	504	GLU	-1	-0.794	-0.893	24.634	-20.698	-20.698	0.000	0.000	0.000	0.000
495	A	505	VAL	0	0.011	0.000	22.435	-0.111	-0.111	0.000	0.000	0.000	0.000
496	A	506	ILE	0	0.045	0.024	19.339	-0.644	-0.644	0.000	0.000	0.000	0.000
497	A	507	LYS	1	0.734	0.873	21.836	19.981	19.981	0.000	0.000	0.000	0.000
498	A	508	ILE	0	-0.030	-0.010	24.475	0.027	0.027	0.000	0.000	0.000	0.000
499	A	509	ILE	0	-0.016	-0.007	18.805	0.016	0.016	0.000	0.000	0.000	0.000
500	A	510	THR	0	-0.045	-0.045	18.239	-0.220	-0.220	0.000	0.000	0.000	0.000
501	A	511	LYS	1	0.902	0.956	20.611	24.454	24.454	0.000	0.000	0.000	0.000
502	A	512	GLN	0	-0.025	0.015	18.707	1.235	1.235	0.000	0.000	0.000	0.000
503	A	513	PHE	0	0.058	0.014	21.848	1.024	1.024	0.000	0.000	0.000	0.000
504	A	514	VAL	0	-0.036	-0.017	26.479	0.159	0.159	0.000	0.000	0.000	0.000
505	A	515	ILE	0	-0.007	0.011	28.605	-0.072	-0.072	0.000	0.000	0.000	0.000
506	A	516	PHE	0	0.002	-0.009	30.743	0.553	0.553	0.000	0.000	0.000	0.000
507	A	517	ASN	0	-0.040	-0.027	33.878	-0.250	-0.250	0.000	0.000	0.000	0.000
508	A	518	ASN	0	0.011	-0.017	36.413	-0.210	-0.210	0.000	0.000	0.000	0.000
509	A	519	THR	0	0.062	0.041	37.114	-0.357	-0.357	0.000	0.000	0.000	0.000
510	A	520	TYR	0	-0.045	-0.024	34.733	0.064	0.064	0.000	0.000	0.000	0.000
511	A	521	ILE	0	-0.015	-0.006	37.818	-0.065	-0.065	0.000	0.000	0.000	0.000
512	A	522	TYR	0	-0.022	-0.037	36.667	-0.038	-0.038	0.000	0.000	0.000	0.000
513	A	523	SER	0	0.022	0.002	38.990	0.126	0.126	0.000	0.000	0.000	0.000
514	A	524	GLY	0	0.055	0.010	39.952	-0.063	-0.063	0.000	0.000	0.000	0.000
515	A	525	MET	0	-0.082	-0.030	40.623	0.183	0.183	0.000	0.000	0.000	0.000
516	A	526	SER	0	-0.018	-0.012	43.947	0.188	0.188	0.000	0.000	0.000	0.000
517	A	527	GLN	0	-0.011	0.021	38.111	-0.233	-0.233	0.000	0.000	0.000	0.000
518	A	528	THR	0	-0.026	-0.006	40.741	-0.062	-0.062	0.000	0.000	0.000	0.000
519	A	529	SER	0	-0.015	-0.015	38.167	-0.418	-0.418	0.000	0.000	0.000	0.000
520	A	530	ALA	0	0.006	0.019	40.273	0.144	0.144	0.000	0.000	0.000	0.000
521	A	531	THR	0	-0.028	-0.030	37.689	-0.508	-0.508	0.000	0.000	0.000	0.000
522	A	532	PHE	0	0.017	0.016	40.112	0.211	0.211	0.000	0.000	0.000	0.000
523	A	533	GLN	0	-0.050	-0.042	41.283	-0.633	-0.633	0.000	0.000	0.000	0.000
524	A	534	LEU	-1	-0.759	-0.858	42.608	-13.739	-13.739	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)