FMO DATABASE

FMODB ID: 9QVN2

Calculation Name: 1E9Y-B-Xray549

Preferred Name: Urease subunit alpha/Urease subunit beta

Target Type: PROTEIN COMPLEX

Ligand Name: lysine nz-carboxylic acid | acetohydroxamic acid | nickel (ii) ion

Ligand 3-letter code: KCX | HAE | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E9Y

Chain ID: B

ChEMBL ID: CHEMBL3885651

UniProt ID: P69996

Base Structure: X-ray

Registration Date: 2025-10-11

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	569
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-12000320.511716
FMO2-HF: Nuclear repulsion	11782455.737685
FMO2-HF: Total energy	-217864.77403
FMO2-MP2: Total energy	-218497.050434

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-110.121	-108.202	-0.004	-0.685	-1.229	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.945

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	B	3	LYS	1	1.016	1.013	3.552	33.139	34.991	-0.003	-0.678	-1.171	0.002
4	B	4	ILE	0	0.027	0.021	5.188	1.227	1.294	-0.001	-0.007	-0.058	0.000
5	B	5	SER	0	-0.065	-0.062	8.916	0.865	0.865	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.915	0.912	11.562	18.768	18.768	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.992	1.002	13.198	15.031	15.031	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.832	-0.880	13.466	-21.910	-21.910	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.010	-0.012	10.902	1.217	1.217	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.018	0.013	13.869	0.640	0.640	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.102	-0.058	17.213	0.885	0.885	0.000	0.000	0.000	0.000
12	B	12	MET	0	-0.053	-0.015	13.910	0.056	0.056	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.041	0.010	11.313	0.752	0.752	0.000	0.000	0.000	0.000
14	B	14	GLY	0	0.076	0.040	17.085	0.555	0.555	0.000	0.000	0.000	0.000
15	B	15	PRO	0	-0.049	-0.025	17.606	-0.986	-0.986	0.000	0.000	0.000	0.000
16	B	16	THR	0	-0.008	-0.030	13.202	-0.398	-0.398	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.025	-0.004	15.427	0.889	0.889	0.000	0.000	0.000	0.000
18	B	18	GLY	0	-0.009	0.004	16.301	-0.702	-0.702	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.847	-0.893	17.032	-16.197	-16.197	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.831	0.919	19.834	12.876	12.876	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.023	-0.013	23.538	-0.166	-0.166	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.858	0.929	26.073	9.489	9.489	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.001	0.015	29.713	-0.141	-0.141	0.000	0.000	0.000	0.000
24	B	24	GLY	0	0.049	0.047	32.054	0.326	0.326	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.853	-0.929	33.764	-8.107	-8.107	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.063	-0.043	34.793	0.209	0.209	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.908	-0.960	34.489	-8.916	-8.916	0.000	0.000	0.000	0.000
28	B	28	LEU	0	0.014	0.009	33.513	-0.139	-0.139	0.000	0.000	0.000	0.000
29	B	29	ILE	0	-0.050	-0.030	27.083	-0.206	-0.206	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.056	0.038	27.498	0.078	0.078	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.851	-0.951	22.000	-12.680	-12.680	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.036	-0.001	19.297	0.246	0.246	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.767	-0.872	20.523	-11.521	-11.521	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.001	-0.014	18.929	-0.196	-0.196	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.747	-0.837	15.270	-18.440	-18.440	0.000	0.000	0.000	0.000
36	B	36	TYR	0	-0.021	0.005	16.187	-0.439	-0.439	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.098	-0.056	13.621	-0.795	-0.795	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.011	0.001	8.867	-0.225	-0.225	0.000	0.000	0.000	0.000
39	B	39	TYR	0	-0.103	-0.061	6.998	-1.455	-1.455	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.095	-0.053	6.472	-5.250	-5.250	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.836	-0.907	7.329	-26.299	-26.299	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.817	-0.888	10.134	-24.904	-24.904	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.007	0.020	13.411	-0.110	-0.110	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.804	0.864	15.617	16.857	16.857	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.141	0.075	18.056	-0.275	-0.275	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.007	-0.005	21.277	-0.146	-0.146	0.000	0.000	0.000	0.000
47	B	47	GLY	0	-0.008	-0.012	21.387	-0.511	-0.511	0.000	0.000	0.000	0.000
48	B	48	GLY	0	-0.004	-0.006	19.428	0.085	0.085	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.827	0.925	16.762	14.355	14.355	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.058	0.018	14.551	0.050	0.050	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.012	0.008	16.487	0.164	0.164	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.872	0.925	17.799	16.619	16.619	0.000	0.000	0.000	0.000
53	B	53	GLU	-1	-0.799	-0.894	20.947	-13.357	-13.357	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.043	0.036	21.505	-0.452	-0.452	0.000	0.000	0.000	0.000
55	B	55	MET	0	-0.084	-0.035	15.955	-0.633	-0.633	0.000	0.000	0.000	0.000
56	B	56	SER	0	0.006	-0.014	15.816	-0.356	-0.356	0.000	0.000	0.000	0.000
57	B	57	GLN	0	-0.061	-0.019	17.891	0.446	0.446	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.037	-0.015	21.585	0.026	0.026	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.025	-0.047	22.808	0.654	0.654	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.128	-0.067	23.831	1.042	1.042	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.025	0.031	25.327	-0.219	-0.219	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.069	-0.046	26.059	0.437	0.437	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.879	0.937	27.690	10.363	10.363	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.823	-0.944	28.722	-10.252	-10.252	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.886	-0.926	27.409	-10.954	-10.954	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.070	-0.010	25.295	0.326	0.326	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.734	-0.877	28.769	-9.401	-9.401	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.036	-0.003	28.002	0.043	0.043	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.006	-0.010	22.073	-0.240	-0.240	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.021	-0.009	25.072	0.064	0.064	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.027	-0.028	19.707	-0.153	-0.153	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.101	-0.097	16.902	-0.562	-0.562	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.051	0.036	19.760	0.113	0.113	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.032	-0.011	22.355	-0.434	-0.434	0.000	0.000	0.000	0.000
75	B	75	ILE	0	0.013	0.012	23.819	0.585	0.585	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.023	-0.019	26.320	-0.159	-0.159	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.743	-0.869	29.035	-9.192	-9.192	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.033	-0.040	31.026	-0.068	-0.068	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.028	-0.040	29.689	-0.164	-0.164	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.044	-0.028	27.220	-0.208	-0.208	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.030	-0.008	24.831	0.112	0.112	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.023	-0.010	21.814	-0.424	-0.424	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.815	0.924	16.657	17.223	17.223	0.000	0.000	0.000	0.000
84	B	84	ALA	0	-0.001	-0.016	19.322	-0.533	-0.533	0.000	0.000	0.000	0.000
85	B	85	ASP	-1	-0.765	-0.867	17.878	-16.400	-16.400	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.019	-0.018	21.184	0.230	0.230	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.001	0.005	24.924	-0.035	-0.035	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.034	-0.020	26.439	0.306	0.306	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.838	0.906	30.156	9.399	9.399	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.869	-0.927	32.604	-8.638	-8.638	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.018	0.009	35.794	0.222	0.222	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.839	0.926	34.937	8.092	8.092	0.000	0.000	0.000	0.000
93	B	93	ILE	0	0.017	0.008	29.681	-0.348	-0.348	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.028	0.023	29.626	0.061	0.061	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.019	-0.008	26.238	-0.100	-0.100	0.000	0.000	0.000	0.000
96	B	96	ILE	0	-0.010	0.010	23.589	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	97	GLY	0	-0.013	-0.017	20.554	0.042	0.042	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.836	0.944	13.823	18.934	18.934	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.043	0.006	17.902	0.277	0.277	0.000	0.000	0.000	0.000
100	B	100	GLY	0	0.024	0.009	17.497	-1.067	-1.067	0.000	0.000	0.000	0.000
101	B	101	ASN	0	0.040	0.015	17.640	1.326	1.326	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.902	0.928	17.253	12.893	12.893	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.873	-0.925	18.058	-14.539	-14.539	0.000	0.000	0.000	0.000
104	B	104	MET	0	-0.094	-0.045	14.646	-0.421	-0.421	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.011	0.022	12.809	-0.044	-0.044	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.898	-0.945	9.995	-25.093	-25.093	0.000	0.000	0.000	0.000
107	B	107	GLY	0	-0.056	-0.037	13.294	0.440	0.440	0.000	0.000	0.000	0.000
108	B	108	VAL	0	-0.014	0.020	15.554	0.623	0.623	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.912	0.947	18.535	14.611	14.611	0.000	0.000	0.000	0.000
110	B	110	ASN	0	0.066	0.025	22.078	-0.595	-0.595	0.000	0.000	0.000	0.000
111	B	111	ASN	0	0.004	-0.001	25.044	-0.195	-0.195	0.000	0.000	0.000	0.000
112	B	112	LEU	0	-0.010	0.006	21.418	0.087	0.087	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.036	-0.007	22.180	-0.534	-0.534	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.002	0.002	21.252	0.553	0.553	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.062	0.033	23.179	-0.451	-0.451	0.000	0.000	0.000	0.000
116	B	116	PRO	0	-0.035	-0.034	25.851	-0.116	-0.116	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.029	-0.010	28.212	0.232	0.232	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.077	-0.014	25.213	0.192	0.192	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.857	-0.925	27.422	-10.748	-10.748	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.058	-0.038	23.974	-0.372	-0.372	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.014	-0.008	25.783	0.262	0.262	0.000	0.000	0.000	0.000
122	B	122	ALA	0	-0.027	-0.017	23.438	-0.378	-0.378	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.052	0.021	23.012	0.562	0.562	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.784	-0.842	19.468	-14.962	-14.962	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.022	-0.023	21.390	0.223	0.223	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.093	-0.034	23.322	0.541	0.541	0.000	0.000	0.000	0.000
127	B	127	ILE	0	-0.016	-0.007	25.373	-0.366	-0.366	0.000	0.000	0.000	0.000
128	B	128	VAL	0	-0.025	-0.012	26.891	0.296	0.296	0.000	0.000	0.000	0.000
129	B	129	THR	0	0.019	0.010	29.242	-0.114	-0.114	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.036	0.026	32.177	0.002	0.002	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.012	-0.004	34.831	0.024	0.024	0.000	0.000	0.000	0.000
132	B	132	GLY	0	-0.005	-0.009	38.028	0.050	0.050	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.054	-0.026	40.781	0.096	0.096	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.713	-0.841	43.768	-6.406	-6.406	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.006	-0.013	47.073	0.072	0.072	0.000	0.000	0.000	0.000
136	B	136	HIS	0	-0.050	-0.023	49.943	0.115	0.115	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.003	0.000	50.014	0.046	0.046	0.000	0.000	0.000	0.000
138	B	138	HIS	1	0.861	0.912	53.755	5.528	5.528	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.023	0.003	52.630	-0.023	-0.023	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.013	-0.004	57.443	0.085	0.085	0.000	0.000	0.000	0.000
141	B	141	SER	0	0.011	-0.017	56.540	0.088	0.088	0.000	0.000	0.000	0.000
142	B	142	PRO	0	0.026	0.020	54.859	-0.096	-0.096	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.065	0.015	53.128	-0.102	-0.102	0.000	0.000	0.000	0.000
144	B	144	GLN	0	0.019	0.022	52.002	-0.182	-0.182	0.000	0.000	0.000	0.000
145	B	145	ILE	0	-0.001	0.012	48.626	-0.122	-0.122	0.000	0.000	0.000	0.000
146	B	146	PRO	0	0.032	0.008	46.991	-0.158	-0.158	0.000	0.000	0.000	0.000
147	B	147	THR	0	-0.043	-0.025	46.412	-0.138	-0.138	0.000	0.000	0.000	0.000
148	B	148	ALA	0	0.021	0.006	46.322	-0.115	-0.115	0.000	0.000	0.000	0.000
149	B	149	PHE	0	-0.006	-0.003	41.698	-0.200	-0.200	0.000	0.000	0.000	0.000
150	B	150	ALA	0	-0.015	-0.015	41.816	-0.217	-0.217	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.027	-0.028	41.246	-0.166	-0.166	0.000	0.000	0.000	0.000
152	B	152	GLY	0	0.008	0.006	39.180	-0.126	-0.126	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.064	-0.015	39.649	-0.127	-0.127	0.000	0.000	0.000	0.000
154	B	154	THR	0	0.064	0.003	38.977	0.067	0.067	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.012	-0.013	42.291	0.091	0.091	0.000	0.000	0.000	0.000
156	B	156	MET	0	-0.041	-0.008	45.058	-0.032	-0.032	0.000	0.000	0.000	0.000
157	B	157	ILE	0	0.001	0.011	48.019	0.080	0.080	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.049	0.015	50.963	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	159	GLY	0	0.002	-0.005	54.515	0.027	0.027	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.033	-0.002	57.924	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	161	THR	0	-0.051	-0.032	60.564	0.024	0.024	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.057	0.049	61.212	0.061	0.061	0.000	0.000	0.000	0.000
163	B	163	PRO	0	-0.005	-0.012	62.235	0.011	0.011	0.000	0.000	0.000	0.000
164	B	164	ALA	0	0.009	0.020	63.978	0.075	0.075	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.845	-0.937	65.655	-4.713	-4.713	0.000	0.000	0.000	0.000
166	B	166	GLY	0	0.015	0.012	66.528	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	167	THR	0	-0.033	0.016	60.838	-0.056	-0.056	0.000	0.000	0.000	0.000
168	B	168	ASN	0	-0.018	-0.017	61.798	-0.163	-0.163	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.080	0.054	62.374	-0.067	-0.067	0.000	0.000	0.000	0.000
170	B	170	THR	0	-0.055	-0.051	61.827	-0.073	-0.073	0.000	0.000	0.000	0.000
171	B	171	THR	0	-0.011	-0.001	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	ILE	0	-0.008	0.004	58.801	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	173	THR	0	-0.023	-0.015	59.839	0.010	0.010	0.000	0.000	0.000	0.000
174	B	174	PRO	0	-0.033	-0.002	61.853	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	GLY	0	0.056	0.012	65.249	0.063	0.063	0.000	0.000	0.000	0.000
176	B	176	ARG	1	0.890	0.924	64.013	4.864	4.864	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.857	0.935	64.590	4.780	4.780	0.000	0.000	0.000	0.000
178	B	178	ASN	0	-0.020	-0.019	64.526	-0.020	-0.020	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.050	0.036	59.646	-0.064	-0.064	0.000	0.000	0.000	0.000
180	B	180	LYS	1	0.991	1.006	60.180	4.881	4.881	0.000	0.000	0.000	0.000
181	B	181	TRP	0	-0.052	-0.041	61.234	-0.042	-0.042	0.000	0.000	0.000	0.000
182	B	182	MET	0	-0.002	0.011	57.484	-0.024	-0.024	0.000	0.000	0.000	0.000
183	B	183	LEU	0	0.015	0.003	55.156	-0.105	-0.105	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.844	0.908	55.982	5.242	5.242	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.026	-0.001	57.378	-0.022	-0.022	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.008	-0.002	52.495	-0.078	-0.078	0.000	0.000	0.000	0.000
187	B	187	GLU	-1	-0.820	-0.917	51.893	-6.204	-6.204	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.982	-0.982	51.720	-6.053	-6.053	0.000	0.000	0.000	0.000
189	B	189	TYR	0	0.001	-0.011	50.082	-0.075	-0.075	0.000	0.000	0.000	0.000
190	B	190	SER	0	0.036	0.014	44.364	-0.039	-0.039	0.000	0.000	0.000	0.000
191	B	191	MET	0	-0.017	0.020	45.117	-0.164	-0.164	0.000	0.000	0.000	0.000
192	B	192	ASN	0	0.008	0.025	42.275	0.180	0.180	0.000	0.000	0.000	0.000
193	B	193	LEU	0	-0.033	-0.016	46.494	0.052	0.052	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.065	0.032	50.086	-0.033	-0.033	0.000	0.000	0.000	0.000
195	B	195	PHE	0	-0.009	-0.010	52.169	0.014	0.014	0.000	0.000	0.000	0.000
196	B	196	LEU	0	0.001	0.023	53.941	0.013	0.013	0.000	0.000	0.000	0.000
197	B	197	ALA	0	0.030	0.008	57.618	0.075	0.075	0.000	0.000	0.000	0.000
198	B	198	LYS	1	0.836	0.932	61.242	4.673	4.673	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.073	0.032	63.421	0.040	0.040	0.000	0.000	0.000	0.000
200	B	200	ASN	0	-0.044	-0.020	64.419	-0.030	-0.030	0.000	0.000	0.000	0.000
201	B	201	ALA	0	0.002	-0.016	67.504	0.070	0.070	0.000	0.000	0.000	0.000
202	B	202	SER	0	-0.006	0.021	69.161	-0.040	-0.040	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.020	0.015	70.475	0.026	0.026	0.000	0.000	0.000	0.000
204	B	204	ASP	-1	-0.755	-0.864	68.527	-4.620	-4.620	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.008	0.011	67.979	-0.070	-0.070	0.000	0.000	0.000	0.000
206	B	206	SER	0	-0.041	-0.035	68.681	-0.033	-0.033	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.038	0.010	65.131	-0.056	-0.056	0.000	0.000	0.000	0.000
208	B	208	ALA	0	0.069	0.025	64.073	-0.083	-0.083	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.852	-0.914	63.910	-4.858	-4.858	0.000	0.000	0.000	0.000
210	B	210	GLN	0	-0.007	-0.026	62.828	-0.082	-0.082	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.074	0.049	58.542	-0.079	-0.079	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.819	-0.889	59.762	-5.163	-5.163	0.000	0.000	0.000	0.000
213	B	213	ALA	0	-0.114	-0.060	61.802	0.014	0.014	0.000	0.000	0.000	0.000
214	B	214	GLY	0	0.022	0.005	57.407	-0.028	-0.028	0.000	0.000	0.000	0.000
215	B	215	ALA	0	-0.045	-0.010	56.358	-0.098	-0.098	0.000	0.000	0.000	0.000
216	B	216	ILE	0	-0.013	-0.004	51.439	0.008	0.008	0.000	0.000	0.000	0.000
217	B	217	GLY	0	0.090	0.034	54.392	-0.073	-0.073	0.000	0.000	0.000	0.000
218	B	218	PHE	0	-0.076	-0.031	56.875	0.077	0.077	0.000	0.000	0.000	0.000
219	B	219	LYS	1	0.857	0.942	57.061	5.425	5.425	0.000	0.000	0.000	0.000
220	B	220	ILE	0	-0.024	0.006	60.150	0.093	0.093	0.000	0.000	0.000	0.000
221	B	221	HIS	0	-0.016	-0.034	61.506	-0.051	-0.051	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.691	-0.800	64.130	-4.764	-4.764	0.000	0.000	0.000	0.000
223	B	223	ASP	-1	-0.863	-0.937	66.498	-4.718	-4.718	0.000	0.000	0.000	0.000
224	B	224	TRP	0	-0.070	-0.051	65.601	0.110	0.110	0.000	0.000	0.000	0.000
225	B	225	GLY	0	0.072	0.038	69.125	0.039	0.039	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.077	-0.052	64.166	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	THR	0	0.065	0.029	67.358	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	PRO	0	0.067	0.023	68.115	-0.055	-0.055	0.000	0.000	0.000	0.000
229	B	229	SER	0	0.001	-0.014	68.735	-0.021	-0.021	0.000	0.000	0.000	0.000
230	B	230	ALA	0	-0.020	-0.012	67.706	-0.031	-0.031	0.000	0.000	0.000	0.000
231	B	231	ILE	0	0.025	0.013	63.250	-0.062	-0.062	0.000	0.000	0.000	0.000
232	B	232	ASN	0	0.023	0.025	64.421	-0.119	-0.119	0.000	0.000	0.000	0.000
233	B	233	HIS	0	-0.068	-0.056	65.881	0.009	0.009	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.003	-0.010	63.131	-0.050	-0.050	0.000	0.000	0.000	0.000
235	B	235	LEU	0	-0.011	0.001	59.270	-0.084	-0.084	0.000	0.000	0.000	0.000
236	B	236	ASP	-1	-0.797	-0.875	61.378	-4.935	-4.935	0.000	0.000	0.000	0.000
237	B	237	VAL	0	-0.051	-0.027	63.050	-0.032	-0.032	0.000	0.000	0.000	0.000
238	B	238	ALA	0	0.002	-0.014	58.281	-0.055	-0.055	0.000	0.000	0.000	0.000
239	B	239	ASP	-1	-0.862	-0.940	58.257	-5.462	-5.462	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.734	0.867	58.891	4.880	4.880	0.000	0.000	0.000	0.000
241	B	241	TYR	0	-0.091	-0.072	58.538	-0.011	-0.011	0.000	0.000	0.000	0.000
242	B	242	ASP	-1	-0.788	-0.873	52.057	-6.199	-6.199	0.000	0.000	0.000	0.000
243	B	243	VAL	0	0.017	0.020	53.488	-0.112	-0.112	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.018	0.009	51.193	0.174	0.174	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.028	-0.025	54.531	0.109	0.109	0.000	0.000	0.000	0.000
246	B	246	ALA	0	0.031	0.020	55.013	-0.070	-0.070	0.000	0.000	0.000	0.000
247	B	247	ILE	0	-0.008	-0.021	56.766	0.122	0.122	0.000	0.000	0.000	0.000
248	B	248	HIS	1	0.768	0.877	58.389	5.047	5.047	0.000	0.000	0.000	0.000
249	B	249	THR	0	0.018	0.007	60.930	0.070	0.070	0.000	0.000	0.000	0.000
250	B	250	ASP	-1	-0.791	-0.905	63.399	-4.576	-4.576	0.000	0.000	0.000	0.000
251	B	251	THR	0	-0.021	-0.034	65.577	-0.041	-0.041	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.017	-0.013	66.939	0.023	0.023	0.000	0.000	0.000	0.000
253	B	253	ASN	0	-0.040	-0.004	68.524	0.001	0.001	0.000	0.000	0.000	0.000
254	B	254	GLU	-1	-0.981	-0.978	70.836	-4.259	-4.259	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.067	-0.044	71.172	0.057	0.057	0.000	0.000	0.000	0.000
256	B	256	GLY	0	-0.013	-0.003	71.289	0.028	0.028	0.000	0.000	0.000	0.000
257	B	257	CYS	0	0.003	0.006	68.339	-0.020	-0.020	0.000	0.000	0.000	0.000
258	B	258	VAL	0	0.023	-0.002	61.930	-0.030	-0.030	0.000	0.000	0.000	0.000
259	B	259	GLU	-1	-0.933	-0.972	64.373	-4.710	-4.710	0.000	0.000	0.000	0.000
260	B	260	ASP	-1	-0.861	-0.923	66.313	-4.528	-4.528	0.000	0.000	0.000	0.000
261	B	261	THR	0	-0.043	-0.045	62.771	-0.008	-0.008	0.000	0.000	0.000	0.000
262	B	262	MET	0	-0.010	-0.003	60.165	-0.087	-0.087	0.000	0.000	0.000	0.000
263	B	263	ALA	0	-0.018	-0.007	63.488	-0.034	-0.034	0.000	0.000	0.000	0.000
264	B	264	ALA	0	-0.046	-0.020	66.164	0.009	0.009	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.011	-0.011	59.398	-0.019	-0.019	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.023	0.002	61.905	-0.053	-0.053	0.000	0.000	0.000	0.000
267	B	267	GLY	0	-0.006	-0.002	59.407	-0.016	-0.016	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.827	0.910	57.828	4.933	4.933	0.000	0.000	0.000	0.000
269	B	269	THR	0	0.019	0.010	52.318	0.047	0.047	0.000	0.000	0.000	0.000
270	B	270	MET	0	-0.006	0.009	54.796	0.072	0.072	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.033	0.028	49.993	-0.078	-0.078	0.000	0.000	0.000	0.000
272	B	272	THR	0	0.003	-0.013	53.882	0.082	0.082	0.000	0.000	0.000	0.000
273	B	273	PHE	0	0.035	0.004	52.238	-0.096	-0.096	0.000	0.000	0.000	0.000
274	B	274	HIS	0	-0.003	0.001	54.046	0.092	0.092	0.000	0.000	0.000	0.000
275	B	275	THR	0	-0.005	0.003	53.442	0.097	0.097	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.737	-0.849	54.210	-5.407	-5.407	0.000	0.000	0.000	0.000
277	B	277	GLY	0	0.057	0.012	56.058	0.090	0.090	0.000	0.000	0.000	0.000
278	B	278	ALA	0	0.001	0.015	57.817	0.092	0.092	0.000	0.000	0.000	0.000
279	B	279	GLY	0	-0.024	-0.028	58.138	0.066	0.066	0.000	0.000	0.000	0.000
280	B	280	GLY	0	-0.030	-0.022	59.155	0.057	0.057	0.000	0.000	0.000	0.000
281	B	281	GLY	0	0.022	-0.006	60.691	-0.101	-0.101	0.000	0.000	0.000	0.000
282	B	282	HIS	0	-0.045	-0.010	62.929	-0.054	-0.054	0.000	0.000	0.000	0.000
283	B	283	ALA	0	0.034	0.049	63.957	-0.072	-0.072	0.000	0.000	0.000	0.000
284	B	284	PRO	0	-0.035	-0.029	64.149	0.068	0.068	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.825	-0.935	62.015	-5.003	-5.003	0.000	0.000	0.000	0.000
286	B	286	ILE	0	-0.008	0.008	59.059	-0.060	-0.060	0.000	0.000	0.000	0.000
287	B	287	ILE	0	0.004	0.011	54.263	-0.073	-0.073	0.000	0.000	0.000	0.000
288	B	288	LYS	1	0.886	0.937	55.872	4.914	4.914	0.000	0.000	0.000	0.000
289	B	289	VAL	0	-0.006	0.001	56.578	-0.061	-0.061	0.000	0.000	0.000	0.000
290	B	290	ALA	0	-0.009	-0.009	51.768	-0.062	-0.062	0.000	0.000	0.000	0.000
291	B	291	GLY	0	-0.003	0.006	51.731	-0.144	-0.144	0.000	0.000	0.000	0.000
292	B	292	GLU	-1	-0.845	-0.910	53.047	-5.578	-5.578	0.000	0.000	0.000	0.000
293	B	293	HIS	0	0.007	-0.015	51.085	-0.095	-0.095	0.000	0.000	0.000	0.000
294	B	294	ASN	0	-0.049	-0.032	52.187	-0.128	-0.128	0.000	0.000	0.000	0.000
295	B	295	ILE	0	-0.009	0.000	53.105	0.023	0.023	0.000	0.000	0.000	0.000
296	B	296	LEU	0	0.020	-0.004	48.064	-0.141	-0.141	0.000	0.000	0.000	0.000
297	B	297	PRO	0	-0.033	0.002	49.200	0.046	0.046	0.000	0.000	0.000	0.000
298	B	298	ALA	0	-0.012	-0.009	49.173	-0.168	-0.168	0.000	0.000	0.000	0.000
299	B	299	SER	0	-0.037	-0.033	48.796	0.107	0.107	0.000	0.000	0.000	0.000
300	B	300	THR	0	-0.010	-0.018	50.460	-0.091	-0.091	0.000	0.000	0.000	0.000
301	B	301	ASN	0	0.032	0.022	48.288	0.061	0.061	0.000	0.000	0.000	0.000
302	B	302	PRO	0	-0.035	-0.003	50.527	-0.083	-0.083	0.000	0.000	0.000	0.000
303	B	303	THR	0	0.006	-0.031	52.975	-0.004	-0.004	0.000	0.000	0.000	0.000
304	B	304	ILE	0	-0.032	0.033	46.831	-0.065	-0.065	0.000	0.000	0.000	0.000
305	B	305	PRO	0	-0.045	-0.041	46.055	-0.065	-0.065	0.000	0.000	0.000	0.000
306	B	306	PHE	0	0.122	0.042	48.185	0.096	0.096	0.000	0.000	0.000	0.000
307	B	307	THR	0	-0.043	-0.021	49.367	0.008	0.008	0.000	0.000	0.000	0.000
308	B	308	VAL	0	0.002	-0.006	51.877	0.098	0.098	0.000	0.000	0.000	0.000
309	B	309	ASN	0	-0.033	-0.017	54.181	0.182	0.182	0.000	0.000	0.000	0.000
310	B	310	THR	0	-0.019	-0.002	53.083	0.097	0.097	0.000	0.000	0.000	0.000
311	B	311	GLU	-1	-0.848	-0.926	56.178	-5.126	-5.126	0.000	0.000	0.000	0.000
312	B	312	ALA	0	-0.002	-0.010	59.402	0.085	0.085	0.000	0.000	0.000	0.000
313	B	313	GLU	-1	-0.822	-0.900	55.839	-5.670	-5.670	0.000	0.000	0.000	0.000
314	B	314	HIS	0	-0.030	-0.037	55.499	0.014	0.014	0.000	0.000	0.000	0.000
315	B	315	MET	0	0.039	0.013	60.670	0.065	0.065	0.000	0.000	0.000	0.000
316	B	316	ASP	-1	-0.967	-0.965	63.063	-4.840	-4.840	0.000	0.000	0.000	0.000
317	B	317	MET	0	-0.012	-0.011	57.789	0.032	0.032	0.000	0.000	0.000	0.000
318	B	318	LEU	0	-0.020	-0.005	63.239	0.035	0.035	0.000	0.000	0.000	0.000
319	B	319	MET	0	-0.038	-0.012	65.291	0.097	0.097	0.000	0.000	0.000	0.000
320	B	320	VAL	0	-0.007	0.007	65.972	0.072	0.072	0.000	0.000	0.000	0.000
321	B	321	CYS	0	-0.050	-0.007	65.206	0.044	0.044	0.000	0.000	0.000	0.000
322	B	322	HIS	0	-0.027	-0.054	65.182	0.013	0.013	0.000	0.000	0.000	0.000
323	B	323	HIS	0	-0.063	-0.020	70.275	0.067	0.067	0.000	0.000	0.000	0.000
324	B	324	LYS	1	0.835	0.948	70.657	4.411	4.411	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.868	-0.937	72.891	-4.189	-4.189	0.000	0.000	0.000	0.000
326	B	326	LYS	1	0.914	0.930	70.425	4.479	4.479	0.000	0.000	0.000	0.000
327	B	327	SER	0	-0.051	-0.026	74.827	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	328	ILE	0	0.011	0.029	77.550	0.063	0.063	0.000	0.000	0.000	0.000
329	B	329	LYS	1	0.946	0.972	76.646	3.869	3.869	0.000	0.000	0.000	0.000
330	B	330	GLU	-1	-0.836	-0.940	75.863	-4.056	-4.056	0.000	0.000	0.000	0.000
331	B	331	ASP	-1	-0.822	-0.900	73.902	-4.299	-4.299	0.000	0.000	0.000	0.000
332	B	332	VAL	0	0.026	0.001	71.770	-0.069	-0.069	0.000	0.000	0.000	0.000
333	B	333	GLN	0	-0.012	-0.009	70.957	-0.016	-0.016	0.000	0.000	0.000	0.000
334	B	334	PHE	0	0.000	0.004	67.786	-0.051	-0.051	0.000	0.000	0.000	0.000
335	B	335	ALA	0	0.033	0.012	67.616	-0.074	-0.074	0.000	0.000	0.000	0.000
336	B	336	ASP	-1	-0.894	-0.948	66.288	-4.713	-4.713	0.000	0.000	0.000	0.000
337	B	337	SER	0	-0.092	-0.036	66.070	-0.056	-0.056	0.000	0.000	0.000	0.000
338	B	338	ARG	1	0.878	0.928	62.299	4.951	4.951	0.000	0.000	0.000	0.000
339	B	339	ILE	0	-0.061	-0.033	60.630	-0.110	-0.110	0.000	0.000	0.000	0.000
340	B	340	ARG	1	0.880	0.956	59.857	5.181	5.181	0.000	0.000	0.000	0.000
341	B	341	PRO	0	0.007	0.010	58.673	-0.102	-0.102	0.000	0.000	0.000	0.000
342	B	342	GLN	0	0.018	0.005	57.393	-0.126	-0.126	0.000	0.000	0.000	0.000
343	B	343	THR	0	-0.008	-0.022	56.860	-0.051	-0.051	0.000	0.000	0.000	0.000
344	B	344	ILE	0	-0.004	-0.002	54.446	-0.120	-0.120	0.000	0.000	0.000	0.000
345	B	345	ALA	0	0.004	0.010	53.084	-0.136	-0.136	0.000	0.000	0.000	0.000
346	B	346	ALA	0	0.023	0.019	52.003	-0.129	-0.129	0.000	0.000	0.000	0.000
347	B	347	GLU	-1	-0.757	-0.833	50.400	-6.157	-6.157	0.000	0.000	0.000	0.000
348	B	348	ASP	-1	-0.801	-0.904	47.350	-6.523	-6.523	0.000	0.000	0.000	0.000
349	B	349	THR	0	0.042	0.014	46.437	-0.129	-0.129	0.000	0.000	0.000	0.000
350	B	350	LEU	0	0.011	0.007	46.789	-0.122	-0.122	0.000	0.000	0.000	0.000
351	B	351	HIS	0	-0.007	0.002	44.423	-0.240	-0.240	0.000	0.000	0.000	0.000
352	B	352	ASP	-1	-0.739	-0.812	41.278	-7.668	-7.668	0.000	0.000	0.000	0.000
353	B	353	MET	0	-0.019	-0.009	42.144	-0.161	-0.161	0.000	0.000	0.000	0.000
354	B	354	GLY	0	-0.003	0.011	43.276	-0.058	-0.058	0.000	0.000	0.000	0.000
355	B	355	ALA	0	-0.001	0.021	44.034	0.027	0.027	0.000	0.000	0.000	0.000
356	B	356	PHE	0	0.040	0.003	47.317	0.114	0.114	0.000	0.000	0.000	0.000
357	B	357	SER	0	-0.018	-0.040	44.887	-0.123	-0.123	0.000	0.000	0.000	0.000
358	B	358	ILE	0	0.004	0.005	44.330	-0.194	-0.194	0.000	0.000	0.000	0.000
359	B	359	THR	0	-0.045	-0.035	43.837	0.110	0.110	0.000	0.000	0.000	0.000
360	B	360	SER	0	-0.011	-0.009	46.317	-0.070	-0.070	0.000	0.000	0.000	0.000
361	B	361	SER	0	-0.076	-0.083	48.885	0.054	0.054	0.000	0.000	0.000	0.000
362	B	362	ASP	-1	-0.698	-0.837	50.846	-5.540	-5.540	0.000	0.000	0.000	0.000
363	B	363	SER	0	-0.043	-0.037	52.746	0.097	0.097	0.000	0.000	0.000	0.000
364	B	364	GLN	0	-0.136	-0.065	54.525	0.059	0.059	0.000	0.000	0.000	0.000
365	B	365	ALA	0	0.046	0.020	57.473	0.107	0.107	0.000	0.000	0.000	0.000
366	B	366	MET	0	0.030	0.027	58.081	0.027	0.027	0.000	0.000	0.000	0.000
367	B	367	GLY	0	0.071	0.031	53.986	-0.072	-0.072	0.000	0.000	0.000	0.000
368	B	368	ARG	1	0.752	0.868	50.864	5.944	5.944	0.000	0.000	0.000	0.000
369	B	369	VAL	0	0.023	-0.011	49.082	-0.122	-0.122	0.000	0.000	0.000	0.000
370	B	370	GLY	0	-0.001	0.019	46.741	-0.119	-0.119	0.000	0.000	0.000	0.000
371	B	371	GLU	-1	-0.803	-0.889	45.495	-6.576	-6.576	0.000	0.000	0.000	0.000
372	B	372	VAL	0	-0.019	-0.001	44.821	-0.061	-0.061	0.000	0.000	0.000	0.000
373	B	373	ILE	0	-0.017	0.019	38.897	-0.048	-0.048	0.000	0.000	0.000	0.000
374	B	374	THR	0	-0.001	-0.015	41.171	-0.050	-0.050	0.000	0.000	0.000	0.000
375	B	375	ARG	1	0.844	0.912	42.117	6.263	6.263	0.000	0.000	0.000	0.000
376	B	376	THR	0	-0.001	0.021	40.667	0.061	0.061	0.000	0.000	0.000	0.000
377	B	377	TRP	0	-0.016	-0.013	35.076	-0.080	-0.080	0.000	0.000	0.000	0.000
378	B	378	GLN	0	-0.039	-0.027	39.685	0.040	0.040	0.000	0.000	0.000	0.000
379	B	379	THR	0	0.046	0.021	42.142	0.073	0.073	0.000	0.000	0.000	0.000
380	B	380	ALA	0	0.026	0.028	38.121	0.016	0.016	0.000	0.000	0.000	0.000
381	B	381	ASP	-1	-0.737	-0.853	38.406	-7.890	-7.890	0.000	0.000	0.000	0.000
382	B	382	LYS	1	0.757	0.876	39.702	7.262	7.262	0.000	0.000	0.000	0.000
383	B	383	ASN	0	0.054	0.004	42.112	0.134	0.134	0.000	0.000	0.000	0.000
384	B	384	LYS	1	0.748	0.878	33.263	8.847	8.847	0.000	0.000	0.000	0.000
385	B	385	LYS	1	0.780	0.872	38.785	7.732	7.732	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.839	-0.868	41.586	-6.270	-6.270	0.000	0.000	0.000	0.000
387	B	387	PHE	0	-0.022	-0.016	42.650	0.050	0.050	0.000	0.000	0.000	0.000
388	B	388	GLY	0	0.002	0.028	39.028	-0.061	-0.061	0.000	0.000	0.000	0.000
389	B	389	ARG	1	0.791	0.869	29.715	9.390	9.390	0.000	0.000	0.000	0.000
390	B	390	LEU	0	0.024	0.025	35.892	0.163	0.163	0.000	0.000	0.000	0.000
391	B	391	LYS	1	0.916	0.959	35.727	7.103	7.103	0.000	0.000	0.000	0.000
392	B	392	GLU	-1	-0.855	-0.947	35.345	-7.818	-7.818	0.000	0.000	0.000	0.000
393	B	393	GLU	-1	-0.816	-0.878	31.439	-9.381	-9.381	0.000	0.000	0.000	0.000
394	B	394	LYS	1	0.957	0.976	25.020	10.821	10.821	0.000	0.000	0.000	0.000
395	B	395	GLY	0	-0.062	-0.034	25.849	-0.437	-0.437	0.000	0.000	0.000	0.000
396	B	396	ASP	-1	-0.888	-0.929	25.634	-9.933	-9.933	0.000	0.000	0.000	0.000
397	B	397	ASN	0	-0.054	-0.054	25.702	0.051	0.051	0.000	0.000	0.000	0.000
398	B	398	ASP	-1	-0.730	-0.858	28.629	-8.804	-8.804	0.000	0.000	0.000	0.000
399	B	399	ASN	0	0.038	0.005	25.842	0.235	0.235	0.000	0.000	0.000	0.000
400	B	400	PHE	0	-0.023	-0.009	30.260	0.081	0.081	0.000	0.000	0.000	0.000
401	B	401	ARG	1	0.797	0.859	33.213	8.049	8.049	0.000	0.000	0.000	0.000
402	B	402	ILE	0	-0.045	-0.035	30.948	0.172	0.172	0.000	0.000	0.000	0.000
403	B	403	LYS	1	0.858	0.937	28.456	10.437	10.437	0.000	0.000	0.000	0.000
404	B	404	ARG	1	0.825	0.912	34.223	7.737	7.737	0.000	0.000	0.000	0.000
405	B	405	TYR	0	-0.018	-0.041	37.343	0.233	0.233	0.000	0.000	0.000	0.000
406	B	406	LEU	0	-0.013	0.007	33.216	0.131	0.131	0.000	0.000	0.000	0.000
407	B	407	SER	0	-0.006	-0.001	37.120	0.067	0.067	0.000	0.000	0.000	0.000
408	B	408	LYS	1	0.769	0.911	38.858	7.322	7.322	0.000	0.000	0.000	0.000
409	B	409	TYR	0	0.074	0.035	36.549	0.152	0.152	0.000	0.000	0.000	0.000
410	B	410	THR	0	-0.010	-0.027	36.981	-0.073	-0.073	0.000	0.000	0.000	0.000
411	B	411	ILE	0	0.036	0.016	37.367	0.188	0.188	0.000	0.000	0.000	0.000
412	B	412	ASN	0	0.002	-0.010	39.777	0.068	0.068	0.000	0.000	0.000	0.000
413	B	413	PRO	0	-0.002	0.003	42.522	0.166	0.166	0.000	0.000	0.000	0.000
414	B	414	ALA	0	-0.002	-0.005	41.731	0.135	0.135	0.000	0.000	0.000	0.000
415	B	415	ILE	0	-0.010	-0.008	41.069	0.076	0.076	0.000	0.000	0.000	0.000
416	B	416	ALA	0	-0.002	0.018	44.798	0.135	0.135	0.000	0.000	0.000	0.000
417	B	417	HIS	0	-0.037	-0.037	47.530	0.185	0.185	0.000	0.000	0.000	0.000
418	B	418	GLY	0	0.068	0.040	47.326	0.031	0.031	0.000	0.000	0.000	0.000
419	B	419	ILE	0	-0.010	-0.012	44.142	-0.018	-0.018	0.000	0.000	0.000	0.000
420	B	420	SER	0	0.002	0.002	41.375	-0.153	-0.153	0.000	0.000	0.000	0.000
421	B	421	GLU	-1	-0.880	-0.924	39.894	-7.542	-7.542	0.000	0.000	0.000	0.000
422	B	422	TYR	0	-0.001	-0.023	39.216	-0.256	-0.256	0.000	0.000	0.000	0.000
423	B	423	VAL	0	0.007	0.003	38.488	-0.224	-0.224	0.000	0.000	0.000	0.000
424	B	424	GLY	0	0.046	0.011	38.701	0.049	0.049	0.000	0.000	0.000	0.000
425	B	425	SER	0	-0.055	-0.065	33.815	0.075	0.075	0.000	0.000	0.000	0.000
426	B	426	VAL	0	-0.045	-0.024	28.755	0.055	0.055	0.000	0.000	0.000	0.000
427	B	427	GLU	-1	-0.766	-0.849	29.917	-9.320	-9.320	0.000	0.000	0.000	0.000
428	B	428	VAL	0	-0.029	-0.030	28.036	0.082	0.082	0.000	0.000	0.000	0.000
429	B	429	GLY	0	-0.020	-0.006	31.211	0.197	0.197	0.000	0.000	0.000	0.000
430	B	430	LYS	1	0.833	0.944	34.419	8.707	8.707	0.000	0.000	0.000	0.000
431	B	431	VAL	0	0.002	-0.019	35.419	-0.176	-0.176	0.000	0.000	0.000	0.000
432	B	432	ALA	0	0.010	0.017	33.315	-0.112	-0.112	0.000	0.000	0.000	0.000
433	B	433	ASP	-1	-0.824	-0.880	34.863	-7.860	-7.860	0.000	0.000	0.000	0.000
434	B	434	LEU	0	-0.022	-0.010	30.229	-0.046	-0.046	0.000	0.000	0.000	0.000
435	B	435	VAL	0	0.006	0.007	33.692	0.169	0.169	0.000	0.000	0.000	0.000
436	B	436	LEU	0	0.009	0.008	28.689	-0.295	-0.295	0.000	0.000	0.000	0.000
437	B	437	TRP	0	0.046	0.005	30.748	0.382	0.382	0.000	0.000	0.000	0.000
438	B	438	SER	0	0.042	0.028	29.795	-0.538	-0.538	0.000	0.000	0.000	0.000
439	B	439	PRO	0	0.034	0.014	26.816	0.361	0.361	0.000	0.000	0.000	0.000
440	B	440	ALA	0	-0.005	-0.009	30.035	0.241	0.241	0.000	0.000	0.000	0.000
441	B	441	PHE	0	0.002	-0.010	32.469	0.282	0.282	0.000	0.000	0.000	0.000
442	B	442	PHE	0	0.031	0.019	32.057	0.185	0.185	0.000	0.000	0.000	0.000
443	B	443	GLY	0	0.015	0.016	34.374	0.139	0.139	0.000	0.000	0.000	0.000
444	B	444	VAL	0	-0.044	-0.017	37.632	0.280	0.280	0.000	0.000	0.000	0.000
445	B	445	LYS	1	0.849	0.909	38.029	7.613	7.613	0.000	0.000	0.000	0.000
446	B	446	PRO	0	0.024	0.041	35.329	-0.275	-0.275	0.000	0.000	0.000	0.000
447	B	447	ASN	0	-0.001	0.001	31.210	0.254	0.254	0.000	0.000	0.000	0.000
448	B	448	MET	0	-0.023	-0.016	32.064	0.127	0.127	0.000	0.000	0.000	0.000
449	B	449	ILE	0	-0.003	0.014	34.899	-0.192	-0.192	0.000	0.000	0.000	0.000
450	B	450	ILE	0	-0.042	-0.020	31.888	0.086	0.086	0.000	0.000	0.000	0.000
451	B	451	LYS	1	0.751	0.835	36.051	7.627	7.627	0.000	0.000	0.000	0.000
452	B	452	GLY	0	0.037	0.014	38.874	0.044	0.044	0.000	0.000	0.000	0.000
453	B	453	GLY	0	-0.039	-0.018	34.459	-0.033	-0.033	0.000	0.000	0.000	0.000
454	B	454	PHE	0	0.024	0.004	34.187	-0.228	-0.228	0.000	0.000	0.000	0.000
455	B	455	ILE	0	0.020	0.006	32.687	0.159	0.159	0.000	0.000	0.000	0.000
456	B	456	ALA	0	0.014	0.013	36.716	0.178	0.178	0.000	0.000	0.000	0.000
457	B	457	LEU	0	0.013	0.008	39.012	0.245	0.245	0.000	0.000	0.000	0.000
458	B	458	SER	0	0.016	-0.012	36.143	-0.378	-0.378	0.000	0.000	0.000	0.000
459	B	459	GLN	0	-0.023	0.005	34.533	0.096	0.096	0.000	0.000	0.000	0.000
460	B	460	MET	0	-0.036	-0.021	36.828	-0.259	-0.259	0.000	0.000	0.000	0.000
461	B	461	GLY	0	0.023	0.013	38.950	0.164	0.164	0.000	0.000	0.000	0.000
462	B	462	ASP	-1	-0.893	-0.953	40.589	-7.027	-7.027	0.000	0.000	0.000	0.000
463	B	463	ALA	0	0.002	-0.002	41.887	-0.141	-0.141	0.000	0.000	0.000	0.000
464	B	464	ASN	0	-0.068	-0.028	43.353	0.078	0.078	0.000	0.000	0.000	0.000
465	B	465	ALA	0	-0.023	0.003	40.490	-0.013	-0.013	0.000	0.000	0.000	0.000
466	B	466	SER	0	-0.032	-0.022	37.661	-0.048	-0.048	0.000	0.000	0.000	0.000
467	B	467	ILE	0	-0.021	-0.018	33.519	-0.304	-0.304	0.000	0.000	0.000	0.000
468	B	468	PRO	0	0.061	0.026	33.982	0.210	0.210	0.000	0.000	0.000	0.000
469	B	469	THR	0	0.009	0.000	32.929	0.117	0.117	0.000	0.000	0.000	0.000
470	B	470	PRO	0	-0.020	0.008	36.373	0.041	0.041	0.000	0.000	0.000	0.000
471	B	471	GLN	0	0.041	0.019	39.467	0.226	0.226	0.000	0.000	0.000	0.000
472	B	472	PRO	0	-0.015	-0.019	42.487	0.074	0.074	0.000	0.000	0.000	0.000
473	B	473	VAL	0	-0.008	-0.001	38.117	-0.041	-0.041	0.000	0.000	0.000	0.000
474	B	474	TYR	0	-0.010	-0.001	41.484	0.063	0.063	0.000	0.000	0.000	0.000
475	B	475	TYR	0	-0.017	-0.033	38.470	0.006	0.006	0.000	0.000	0.000	0.000
476	B	476	ARG	1	0.907	0.960	41.653	7.096	7.096	0.000	0.000	0.000	0.000
477	B	477	GLU	-1	-0.843	-0.915	41.741	-6.847	-6.847	0.000	0.000	0.000	0.000
478	B	478	MET	0	-0.086	-0.033	38.239	-0.133	-0.133	0.000	0.000	0.000	0.000
479	B	479	PHE	0	0.070	0.011	38.895	0.125	0.125	0.000	0.000	0.000	0.000
480	B	480	ALA	0	-0.012	0.002	39.979	0.144	0.144	0.000	0.000	0.000	0.000
481	B	481	HIS	0	-0.031	-0.005	41.812	0.056	0.056	0.000	0.000	0.000	0.000
482	B	482	HIS	0	-0.045	-0.028	44.829	0.112	0.112	0.000	0.000	0.000	0.000
483	B	483	GLY	0	-0.025	-0.021	46.679	-0.057	-0.057	0.000	0.000	0.000	0.000
484	B	484	LYS	1	0.936	0.962	47.542	6.218	6.218	0.000	0.000	0.000	0.000
485	B	485	ALA	0	0.086	0.057	42.714	0.004	0.004	0.000	0.000	0.000	0.000
486	B	486	LYS	1	0.900	0.982	44.053	6.207	6.207	0.000	0.000	0.000	0.000
487	B	487	TYR	0	-0.061	-0.048	45.930	-0.004	-0.004	0.000	0.000	0.000	0.000
488	B	488	ASP	-1	-0.867	-0.935	42.909	-7.084	-7.084	0.000	0.000	0.000	0.000
489	B	489	ALA	0	-0.022	-0.006	41.489	-0.111	-0.111	0.000	0.000	0.000	0.000
490	B	490	ASN	0	-0.050	-0.038	42.349	-0.156	-0.156	0.000	0.000	0.000	0.000
491	B	491	ILE	0	0.040	0.022	42.801	0.087	0.087	0.000	0.000	0.000	0.000
492	B	492	THR	0	-0.056	-0.031	46.846	0.065	0.065	0.000	0.000	0.000	0.000
493	B	493	PHE	0	0.003	-0.007	44.277	-0.006	-0.006	0.000	0.000	0.000	0.000
494	B	494	VAL	0	-0.016	-0.008	50.372	0.132	0.132	0.000	0.000	0.000	0.000
495	B	495	SER	0	0.040	0.006	52.767	-0.096	-0.096	0.000	0.000	0.000	0.000
496	B	496	GLN	0	0.006	-0.019	51.689	-0.139	-0.139	0.000	0.000	0.000	0.000
497	B	497	ALA	0	0.039	0.035	54.925	0.012	0.012	0.000	0.000	0.000	0.000
498	B	498	ALA	0	-0.028	-0.014	57.136	0.058	0.058	0.000	0.000	0.000	0.000
499	B	499	TYR	0	-0.005	-0.005	49.661	0.012	0.012	0.000	0.000	0.000	0.000
500	B	500	ASP	-1	-0.835	-0.920	55.122	-5.781	-5.781	0.000	0.000	0.000	0.000
501	B	501	LYS	1	0.777	0.893	57.172	5.222	5.222	0.000	0.000	0.000	0.000
502	B	502	GLY	0	0.042	0.040	57.233	0.077	0.077	0.000	0.000	0.000	0.000
503	B	503	ILE	0	-0.048	-0.035	55.977	0.046	0.046	0.000	0.000	0.000	0.000
504	B	504	LYS	1	0.846	0.926	50.605	6.228	6.228	0.000	0.000	0.000	0.000
505	B	505	GLU	-1	-0.877	-0.950	55.014	-5.767	-5.767	0.000	0.000	0.000	0.000
506	B	506	GLU	-1	-0.969	-0.979	58.388	-4.944	-4.944	0.000	0.000	0.000	0.000
507	B	507	LEU	0	-0.092	-0.038	58.497	0.115	0.115	0.000	0.000	0.000	0.000
508	B	508	GLY	0	-0.006	0.005	58.217	0.016	0.016	0.000	0.000	0.000	0.000
509	B	509	LEU	0	-0.039	-0.009	53.651	0.000	0.000	0.000	0.000	0.000	0.000
510	B	510	GLU	-1	-0.871	-0.935	51.494	-6.064	-6.064	0.000	0.000	0.000	0.000
511	B	511	ARG	1	0.783	0.890	48.673	6.343	6.343	0.000	0.000	0.000	0.000
512	B	512	GLN	0	0.017	0.015	42.098	0.007	0.007	0.000	0.000	0.000	0.000
513	B	513	VAL	0	-0.029	-0.017	47.536	0.058	0.058	0.000	0.000	0.000	0.000
514	B	514	LEU	0	-0.009	-0.002	44.927	-0.045	-0.045	0.000	0.000	0.000	0.000
515	B	515	PRO	0	0.006	0.022	48.683	0.072	0.072	0.000	0.000	0.000	0.000
516	B	516	VAL	0	-0.046	-0.009	48.846	-0.152	-0.152	0.000	0.000	0.000	0.000
517	B	517	LYS	1	0.853	0.908	44.390	7.108	7.108	0.000	0.000	0.000	0.000
518	B	518	ASN	0	-0.087	-0.046	46.669	-0.102	-0.102	0.000	0.000	0.000	0.000
519	B	519	CYS	0	-0.033	0.003	48.730	-0.109	-0.109	0.000	0.000	0.000	0.000
520	B	520	ARG	1	0.801	0.875	51.242	5.686	5.686	0.000	0.000	0.000	0.000
521	B	521	ASN	0	-0.066	-0.030	48.938	0.043	0.043	0.000	0.000	0.000	0.000
522	B	522	VAL	0	0.001	0.029	46.970	-0.057	-0.057	0.000	0.000	0.000	0.000
523	B	523	THR	0	-0.043	-0.029	48.512	0.156	0.156	0.000	0.000	0.000	0.000
524	B	524	LYS	1	0.831	0.920	47.346	6.237	6.237	0.000	0.000	0.000	0.000
525	B	525	LYS	0	-0.014	0.001	42.638	-0.205	-0.205	0.000	0.000	0.000	0.000
526	B	526	ASP	-1	-0.822	-0.896	43.915	-6.960	-6.960	0.000	0.000	0.000	0.000
527	B	527	MET	0	-0.068	-0.004	42.927	-0.174	-0.174	0.000	0.000	0.000	0.000
528	B	528	GLN	0	0.037	0.017	37.938	-0.257	-0.257	0.000	0.000	0.000	0.000
529	B	529	PHE	0	-0.020	-0.009	33.116	0.014	0.014	0.000	0.000	0.000	0.000
530	B	530	ASN	0	-0.116	-0.074	38.994	0.110	0.110	0.000	0.000	0.000	0.000
531	B	531	ASN	0	0.052	0.022	41.529	0.136	0.136	0.000	0.000	0.000	0.000
532	B	532	THR	0	-0.053	-0.016	44.199	0.135	0.135	0.000	0.000	0.000	0.000
533	B	533	THR	0	-0.024	-0.017	46.547	0.013	0.013	0.000	0.000	0.000	0.000
534	B	534	ALA	0	-0.010	-0.006	50.169	-0.061	-0.061	0.000	0.000	0.000	0.000
535	B	535	HIS	0	-0.051	-0.014	52.675	0.033	0.033	0.000	0.000	0.000	0.000
536	B	536	ILE	0	-0.007	0.010	54.895	-0.032	-0.032	0.000	0.000	0.000	0.000
537	B	537	GLU	-1	-0.882	-0.944	57.260	-5.137	-5.137	0.000	0.000	0.000	0.000
538	B	538	VAL	0	-0.001	-0.010	59.402	-0.083	-0.083	0.000	0.000	0.000	0.000
539	B	539	ASN	0	-0.030	-0.011	61.681	0.134	0.134	0.000	0.000	0.000	0.000
540	B	540	PRO	0	0.010	-0.012	64.458	-0.018	-0.018	0.000	0.000	0.000	0.000
541	B	541	GLU	-1	-0.911	-0.939	67.528	-4.367	-4.367	0.000	0.000	0.000	0.000
542	B	542	THR	0	-0.064	-0.049	63.966	0.008	0.008	0.000	0.000	0.000	0.000
543	B	543	TYR	0	0.004	0.009	62.598	-0.085	-0.085	0.000	0.000	0.000	0.000
544	B	544	HIS	0	-0.032	-0.007	59.690	-0.107	-0.107	0.000	0.000	0.000	0.000
545	B	545	VAL	0	0.028	0.015	55.315	0.054	0.054	0.000	0.000	0.000	0.000
546	B	546	PHE	0	-0.025	-0.018	56.533	-0.052	-0.052	0.000	0.000	0.000	0.000
547	B	547	VAL	0	-0.005	-0.016	51.569	-0.032	-0.032	0.000	0.000	0.000	0.000
548	B	548	ASP	-1	-0.878	-0.946	51.720	-5.939	-5.939	0.000	0.000	0.000	0.000
549	B	549	GLY	0	-0.027	-0.008	54.855	-0.006	-0.006	0.000	0.000	0.000	0.000
550	B	550	LYS	1	0.890	0.948	49.548	6.117	6.117	0.000	0.000	0.000	0.000
551	B	551	GLU	-1	-0.890	-0.937	55.192	-5.292	-5.292	0.000	0.000	0.000	0.000
552	B	552	VAL	0	-0.049	-0.034	50.547	-0.127	-0.127	0.000	0.000	0.000	0.000
553	B	553	THR	0	-0.021	-0.025	52.070	0.125	0.125	0.000	0.000	0.000	0.000
554	B	554	SER	0	-0.039	-0.017	48.463	-0.101	-0.101	0.000	0.000	0.000	0.000
555	B	555	LYS	1	0.872	0.912	49.948	6.013	6.013	0.000	0.000	0.000	0.000
556	B	556	PRO	0	0.015	0.032	50.335	-0.092	-0.092	0.000	0.000	0.000	0.000
557	B	557	ALA	0	-0.004	-0.010	47.896	-0.046	-0.046	0.000	0.000	0.000	0.000
558	B	558	ASN	0	-0.007	-0.020	49.844	0.067	0.067	0.000	0.000	0.000	0.000
559	B	559	LYS	1	0.909	0.956	44.774	6.810	6.810	0.000	0.000	0.000	0.000
560	B	560	VAL	0	0.018	0.005	44.899	-0.060	-0.060	0.000	0.000	0.000	0.000
561	B	561	SER	0	-0.040	-0.021	39.764	0.076	0.076	0.000	0.000	0.000	0.000
562	B	562	LEU	0	-0.007	-0.031	37.297	0.148	0.148	0.000	0.000	0.000	0.000
563	B	563	ALA	0	0.056	0.021	41.121	0.105	0.105	0.000	0.000	0.000	0.000
564	B	564	GLN	0	-0.018	-0.019	44.093	-0.136	-0.136	0.000	0.000	0.000	0.000
565	B	565	LEU	0	-0.054	-0.003	38.594	0.022	0.022	0.000	0.000	0.000	0.000
566	B	566	PHE	0	0.020	0.013	36.846	-0.083	-0.083	0.000	0.000	0.000	0.000
567	B	567	SER	0	-0.021	-0.009	41.977	-0.125	-0.125	0.000	0.000	0.000	0.000
568	B	568	ILE	0	-0.034	-0.005	45.562	0.022	0.022	0.000	0.000	0.000	0.000
569	B	569	PHE	-1	-0.900	-0.937	48.669	-6.312	-6.312	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)