FMO DATABASE

FMODB ID: 9MYM2

Calculation Name: 1GG4-A-Xray372

Preferred Name: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GG4

Chain ID: A

ChEMBL ID: CHEMBL2540

UniProt ID: P11880

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	439
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6887761.277812
FMO2-HF: Nuclear repulsion	6726004.246105
FMO2-HF: Total energy	-161757.031707
FMO2-MP2: Total energy	-162230.993522

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:MET)

Summations of interaction energy for fragment #1(A: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.
-8.849	-0.698	23.484	-9.115	-22.517	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.003

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	SER	0	0.025	-0.012	3.339	2.234	3.889	2.228	-1.446	-2.437	-0.010
4	A	4	VAL	0	-0.046	-0.004	2.908	-0.308	0.197	0.083	-0.086	-0.501	-0.001
5	A	5	THR	0	0.013	0.002	5.813	-0.317	-0.317	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.015	-0.001	7.987	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.006	-0.022	9.230	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.025	0.034	8.326	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.018	-0.012	4.439	-0.046	0.032	-0.001	-0.004	-0.072	0.000
10	A	10	THR	0	-0.088	-0.034	8.392	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.931	-0.954	12.010	0.092	0.092	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.013	-0.005	7.280	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.074	-0.040	6.474	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.062	-0.021	10.620	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.053	-0.034	13.325	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.930	-0.963	14.155	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.038	-0.016	12.745	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.062	-0.030	14.925	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.022	-0.005	16.510	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.029	-0.004	16.645	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.741	-0.877	12.058	-0.307	-0.307	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.047	-0.028	9.103	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.010	0.007	8.371	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.049	-0.018	4.157	-0.350	-0.142	0.000	-0.015	-0.193	0.000
25	A	25	ASP	-1	-0.861	-0.938	3.708	-1.466	-1.035	0.006	-0.083	-0.353	0.000
26	A	26	ALA	0	0.006	-0.005	2.448	-3.468	-2.076	2.929	-1.740	-2.581	-0.016
27	A	27	VAL	0	0.002	0.019	2.174	-0.483	-0.865	4.452	-0.446	-3.625	0.003
28	A	28	THR	0	-0.021	-0.016	4.071	0.174	0.346	0.001	-0.006	-0.167	0.000
29	A	29	THR	0	0.050	0.041	7.368	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.914	-0.974	10.693	-0.240	-0.240	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.100	0.047	12.155	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.829	0.911	14.702	0.221	0.221	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.862	0.922	10.233	0.427	0.427	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.024	0.050	9.838	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.018	-0.017	7.975	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.027	-0.033	10.134	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.042	0.028	10.645	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.066	0.011	6.362	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.027	0.011	4.397	0.066	0.202	-0.001	-0.008	-0.127	0.000
40	A	40	PHE	0	0.018	-0.010	6.539	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.015	-0.015	6.791	0.066	0.066	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.033	0.014	9.586	0.051	0.051	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.014	-0.014	11.273	0.046	0.046	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.987	0.997	14.308	0.140	0.140	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.074	-0.034	17.980	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.921	-0.965	19.784	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.905	0.942	23.544	0.078	0.078	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.008	-0.021	19.922	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.719	-0.855	19.038	-0.184	-0.184	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.008	15.198	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.097	-0.072	15.405	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.898	-0.947	18.067	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.073	-0.006	17.159	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.037	0.021	15.951	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.865	-0.940	16.736	-0.256	-0.256	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.025	-0.014	18.302	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.039	0.012	13.164	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.946	0.984	14.601	0.259	0.259	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.068	-0.031	16.336	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.033	-0.012	15.938	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.034	-0.015	14.687	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.049	-0.025	11.053	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.020	0.009	10.110	0.085	0.085	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.009	0.002	8.977	0.072	0.072	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.014	-0.006	9.985	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.013	0.018	7.299	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.004	-0.007	10.390	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.005	-0.006	14.011	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.828	0.917	16.685	0.203	0.203	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.071	0.030	18.189	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.037	-0.013	16.715	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.900	-0.930	20.294	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.022	-0.017	17.569	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.962	-0.974	18.730	-0.243	-0.243	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.048	-0.041	13.723	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.008	0.004	12.619	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.003	0.003	12.845	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.034	0.020	8.509	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.005	0.003	12.480	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.051	0.027	11.363	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.945	0.964	14.767	0.045	0.045	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.858	-0.949	15.587	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.054	0.011	12.089	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.834	0.940	11.187	0.041	0.041	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.039	-0.022	11.864	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.099	0.063	9.795	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.008	0.003	5.925	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.009	-0.012	6.965	0.102	0.102	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.882	-0.967	8.804	0.192	0.192	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.002	0.007	2.185	-0.376	-0.227	1.751	-0.261	-1.638	0.001
91	A	91	ALA	0	-0.017	-0.019	5.087	0.604	0.704	-0.001	-0.002	-0.097	0.000
92	A	92	ALA	0	-0.024	-0.004	6.155	0.347	0.347	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.031	0.003	4.418	-0.059	0.131	-0.001	-0.011	-0.179	0.000
94	A	94	VAL	0	0.026	-0.007	2.699	-0.675	-1.313	3.961	-0.906	-2.417	0.005
95	A	95	ARG	1	0.854	0.918	5.980	-1.130	-1.088	-0.001	-0.004	-0.037	0.000
96	A	96	GLN	0	-0.085	-0.048	8.125	-0.197	-0.197	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.034	-0.003	7.273	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.057	-0.003	6.043	-0.116	-0.116	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.002	-0.010	9.127	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.014	0.016	10.585	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.828	0.896	12.435	-0.430	-0.430	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.004	0.000	11.625	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.003	0.015	14.488	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.024	0.004	16.052	0.030	0.030	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	0.003	18.088	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.041	0.014	20.164	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.009	0.003	22.865	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.050	-0.026	26.026	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.049	-0.033	27.969	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.089	0.033	26.702	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.905	0.979	21.551	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.041	0.009	20.379	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.071	0.037	21.610	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.030	0.019	23.004	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.883	0.986	16.010	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.940	-0.980	19.239	0.145	0.145	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.055	-0.009	20.437	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.006	-0.023	19.691	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.000	-0.007	16.649	0.016	0.016	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.022	0.003	18.202	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.013	-0.005	20.990	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.005	0.001	18.031	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.022	17.723	0.022	0.022	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.098	-0.042	18.831	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.108	-0.044	20.115	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.040	0.026	17.475	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.000	0.001	11.096	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.028	0.013	12.967	0.102	0.102	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.020	0.036	6.709	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.016	-0.001	10.976	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.053	0.020	11.654	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.009	0.014	11.884	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.004	-0.005	13.553	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.058	-0.046	17.022	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.006	0.017	11.958	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.055	-0.041	14.211	0.026	0.026	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.100	0.047	16.067	0.020	0.020	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.822	-0.933	14.684	0.030	0.030	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.011	0.010	12.019	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.021	-0.018	11.271	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.034	0.039	11.327	0.032	0.032	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.024	0.028	8.126	0.140	0.140	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.007	0.001	6.966	0.133	0.133	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.101	-0.062	7.062	-0.133	-0.133	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.010	-0.018	6.739	0.166	0.166	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.032	0.012	2.535	-1.145	0.496	0.635	-0.393	-1.883	0.002
147	A	147	ARG	1	0.820	0.929	2.114	-5.997	-5.100	5.789	-2.822	-3.863	-0.033
148	A	148	LEU	0	-0.040	-0.015	3.247	0.751	1.232	0.104	-0.043	-0.542	0.001
149	A	149	THR	0	0.059	0.032	3.027	3.012	4.022	1.551	-0.831	-1.730	-0.002
150	A	150	PRO	0	0.008	-0.022	5.252	-0.505	-0.421	-0.001	-0.008	-0.075	0.000
151	A	151	GLU	-1	-0.916	-0.952	8.214	0.361	0.361	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.124	-0.037	6.136	-0.222	-0.222	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.800	-0.890	10.231	0.483	0.483	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.056	-0.036	13.240	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.033	0.002	10.673	0.098	0.098	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.048	-0.024	12.533	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.022	-0.007	10.808	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.858	-0.933	14.317	0.107	0.107	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.013	-0.015	15.813	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.041	-0.037	18.497	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.032	-0.026	20.730	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.109	-0.028	22.996	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.045	-0.037	24.393	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.026	-0.018	25.246	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.013	0.003	23.734	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.771	-0.900	20.414	0.059	0.059	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.011	-0.001	19.254	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.007	0.006	19.557	0.027	0.027	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.026	0.026	12.562	0.033	0.033	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.086	0.046	14.840	0.039	0.039	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.001	0.037	15.017	0.075	0.075	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.134	-0.063	16.035	0.042	0.042	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.012	-0.004	10.966	0.036	0.036	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.007	-0.048	12.262	0.119	0.119	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.865	0.968	13.479	-0.256	-0.256	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.025	-0.001	15.912	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.763	-0.884	17.088	0.390	0.390	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.034	0.001	19.534	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.009	0.009	20.220	0.028	0.028	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.006	0.014	22.240	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.008	0.006	23.863	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.004	-0.012	26.045	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.033	-0.030	27.792	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.003	0.013	29.763	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.034	0.024	32.419	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	194	SER	0	0.068	0.025	35.936	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.037	0.009	34.863	0.003	0.003	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.072	0.034	34.641	0.005	0.005	0.000	0.000	0.000	0.000
189	A	197	GLY	0	-0.010	0.002	33.059	0.005	0.005	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.036	0.009	30.350	0.004	0.004	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.013	0.002	29.908	0.009	0.009	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.921	0.964	29.834	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.027	0.017	26.384	0.007	0.007	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.877	0.942	25.217	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.037	0.017	26.100	0.014	0.014	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.818	-0.926	23.852	0.113	0.113	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.007	0.018	20.939	0.016	0.016	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.004	-0.019	22.321	0.021	0.021	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.067	-0.044	23.044	0.007	0.007	0.000	0.000	0.000	0.000
200	A	208	GLY	0	-0.022	-0.012	19.850	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.056	-0.002	19.627	0.032	0.032	0.000	0.000	0.000	0.000
202	A	210	PRO	0	0.031	0.024	19.837	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.909	-0.962	22.362	0.155	0.155	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.029	-0.012	22.250	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.023	-0.013	23.483	0.006	0.006	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.050	-0.022	23.987	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.027	0.015	24.791	0.014	0.014	0.000	0.000	0.000	0.000
208	A	216	ILE	0	0.002	0.009	24.705	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	217	MET	0	-0.047	-0.033	27.602	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	218	ASN	0	0.061	0.031	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.014	0.006	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.843	-0.912	35.924	0.073	0.073	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.109	-0.070	34.025	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.057	-0.038	33.305	0.007	0.007	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.798	-0.895	33.688	0.069	0.069	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.028	0.019	32.991	0.003	0.003	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.003	0.000	35.550	0.002	0.002	0.000	0.000	0.000	0.000
218	A	226	ASN	0	0.000	-0.012	34.760	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	227	TRP	0	0.016	0.002	30.784	0.006	0.006	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.003	0.009	31.703	0.004	0.004	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.075	-0.043	33.769	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.002	0.006	27.216	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	ILE	0	-0.038	-0.007	28.475	0.012	0.012	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.020	0.014	29.559	0.008	0.008	0.000	0.000	0.000	0.000
225	A	233	SER	0	-0.022	-0.022	31.981	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.801	0.918	24.986	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	235	LYS	1	1.002	0.998	28.163	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.035	-0.028	29.356	0.006	0.006	0.000	0.000	0.000	0.000
229	A	237	TRP	0	-0.006	-0.002	26.930	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.928	0.963	30.847	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	239	PHE	0	0.018	0.029	28.888	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	SER	0	-0.005	-0.033	32.831	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	241	PRO	0	-0.006	-0.009	35.618	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.040	0.011	37.769	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.034	0.049	38.519	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.015	-0.005	40.533	0.002	0.002	0.000	0.000	0.000	0.000
237	A	245	ASN	0	-0.041	-0.022	38.696	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.051	-0.032	36.183	0.008	0.008	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.848	-0.922	33.287	0.114	0.114	0.000	0.000	0.000	0.000
240	A	248	PHE	0	-0.043	-0.026	29.691	0.003	0.003	0.000	0.000	0.000	0.000
241	A	249	THR	0	0.034	0.018	33.778	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.062	-0.032	36.076	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	THR	0	0.007	0.009	37.825	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	252	ASN	0	-0.009	-0.010	40.547	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	ILE	0	-0.014	-0.008	39.443	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	HIS	0	0.021	0.025	41.343	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	255	VAL	0	0.013	0.009	40.870	0.003	0.003	0.000	0.000	0.000	0.000
248	A	256	THR	0	0.003	0.012	40.635	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.011	-0.018	40.968	0.001	0.001	0.000	0.000	0.000	0.000
250	A	258	HIS	0	-0.017	-0.008	37.325	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.034	-0.001	36.021	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	THR	0	-0.039	-0.017	36.090	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.923	-0.950	36.408	0.064	0.064	0.000	0.000	0.000	0.000
254	A	262	PHE	0	-0.033	-0.031	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.008	0.005	37.333	0.003	0.003	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.026	-0.006	30.751	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	GLN	0	-0.016	-0.027	35.391	0.002	0.002	0.000	0.000	0.000	0.000
258	A	266	THR	0	0.029	0.007	31.051	0.004	0.004	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.028	-0.008	31.847	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.018	-0.004	31.732	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	269	GLY	0	0.020	0.025	34.586	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	270	SER	0	-0.030	-0.024	35.470	0.003	0.003	0.000	0.000	0.000	0.000
263	A	271	VAL	0	-0.001	0.010	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.849	-0.916	35.817	0.077	0.077	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.065	-0.038	32.135	0.003	0.003	0.000	0.000	0.000	0.000
266	A	274	LEU	0	0.040	0.016	33.683	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.021	-0.010	30.235	0.006	0.006	0.000	0.000	0.000	0.000
268	A	276	PRO	0	-0.031	-0.008	30.476	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.014	-0.016	28.212	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.032	0.024	32.899	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.038	0.014	34.776	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	ARG	1	1.060	1.020	35.506	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	281	HIS	0	-0.018	-0.010	32.171	0.004	0.004	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.023	-0.015	30.571	0.011	0.011	0.000	0.000	0.000	0.000
275	A	283	ILE	0	0.057	0.032	31.170	0.008	0.008	0.000	0.000	0.000	0.000
276	A	284	ALA	0	0.007	0.003	32.442	0.006	0.006	0.000	0.000	0.000	0.000
277	A	285	ASN	0	-0.027	-0.008	27.573	0.010	0.010	0.000	0.000	0.000	0.000
278	A	286	ALA	0	0.071	0.023	27.627	0.013	0.013	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.031	0.001	28.668	0.008	0.008	0.000	0.000	0.000	0.000
280	A	288	ALA	0	-0.014	0.005	26.511	0.009	0.009	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.035	0.000	24.111	0.014	0.014	0.000	0.000	0.000	0.000
282	A	290	ALA	0	0.000	0.015	24.436	0.018	0.018	0.000	0.000	0.000	0.000
283	A	291	ALA	0	0.018	0.006	26.523	0.010	0.010	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.015	-0.032	20.138	0.012	0.012	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.017	0.010	21.657	0.028	0.028	0.000	0.000	0.000	0.000
286	A	294	MET	0	-0.011	0.009	22.734	0.012	0.012	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.096	-0.062	22.783	0.007	0.007	0.000	0.000	0.000	0.000
288	A	296	VAL	0	-0.036	-0.027	18.771	0.007	0.007	0.000	0.000	0.000	0.000
289	A	297	GLY	0	-0.015	-0.013	21.111	0.020	0.020	0.000	0.000	0.000	0.000
290	A	298	ALA	0	-0.002	0.020	23.007	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	299	THR	0	0.053	0.019	24.396	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	300	LEU	0	0.013	0.002	27.844	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.917	-0.964	29.712	0.119	0.119	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.017	0.013	24.525	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.025	0.003	25.963	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.924	0.969	27.471	-0.094	-0.094	0.000	0.000	0.000	0.000
297	A	305	ALA	0	-0.014	-0.015	27.206	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.016	0.014	24.670	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	307	LEU	0	-0.019	-0.024	25.372	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.009	0.004	27.815	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	309	ASN	0	-0.049	-0.013	24.557	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.017	0.027	24.475	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	311	LYS	1	0.885	0.931	25.884	-0.086	-0.086	0.000	0.000	0.000	0.000
304	A	312	ALA	0	0.041	0.032	26.729	0.004	0.004	0.000	0.000	0.000	0.000
305	A	313	VAL	0	0.007	0.004	25.788	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	314	PRO	0	0.006	-0.007	28.204	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.002	0.011	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	ARG	1	0.864	0.927	28.670	-0.037	-0.037	0.000	0.000	0.000	0.000
309	A	317	LEU	0	0.009	0.005	32.535	0.005	0.005	0.000	0.000	0.000	0.000
310	A	318	PHE	0	-0.018	-0.012	30.206	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	PRO	0	0.024	0.010	33.062	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	320	ILE	0	-0.036	-0.022	35.213	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	GLN	0	-0.009	-0.014	37.721	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.041	-0.022	39.974	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.051	0.027	43.034	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	324	GLU	-1	-0.928	-0.968	44.280	0.026	0.026	0.000	0.000	0.000	0.000
317	A	325	ASN	0	-0.074	-0.043	45.059	0.001	0.001	0.000	0.000	0.000	0.000
318	A	326	GLN	0	-0.010	0.015	45.328	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.020	0.025	38.807	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	LEU	0	0.006	0.008	40.205	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	329	LEU	0	-0.020	-0.025	37.994	0.003	0.003	0.000	0.000	0.000	0.000
322	A	330	ASP	-1	-0.765	-0.884	35.563	0.019	0.019	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.805	-0.895	35.988	0.038	0.038	0.000	0.000	0.000	0.000
324	A	332	SER	0	-0.076	-0.053	37.377	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	333	TYR	0	0.012	0.029	31.435	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.010	-0.017	35.431	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.015	-0.009	37.588	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	ASN	0	0.027	0.051	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.127	0.040	41.945	0.002	0.002	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.003	0.027	40.925	0.002	0.002	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.017	-0.037	37.769	0.001	0.001	0.000	0.000	0.000	0.000
332	A	340	MET	0	0.013	0.012	39.578	0.002	0.002	0.000	0.000	0.000	0.000
333	A	341	THR	0	0.021	-0.002	42.833	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	ALA	0	-0.041	-0.023	39.675	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	ALA	0	0.009	-0.001	40.738	0.002	0.002	0.000	0.000	0.000	0.000
336	A	344	VAL	0	0.004	0.011	41.635	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	GLN	0	0.002	0.003	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.031	-0.009	38.755	0.002	0.002	0.000	0.000	0.000	0.000
339	A	347	LEU	0	-0.006	-0.020	41.812	0.001	0.001	0.000	0.000	0.000	0.000
340	A	348	ALA	0	-0.010	-0.009	44.403	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	GLU	-1	-0.966	-0.963	42.453	0.048	0.048	0.000	0.000	0.000	0.000
342	A	350	MET	0	-0.079	-0.024	39.556	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	PRO	0	0.021	0.004	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.004	-0.003	47.161	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	353	TYR	0	0.021	0.032	50.290	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	ARG	1	0.865	0.926	47.708	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	355	VAL	0	0.006	-0.006	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	LEU	0	0.002	-0.001	45.030	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.035	-0.022	45.806	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	358	VAL	0	0.026	-0.002	45.396	0.001	0.001	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.035	-0.003	45.768	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.797	-0.899	46.337	0.008	0.008	0.000	0.000	0.000	0.000
353	A	361	MET	0	0.008	0.015	44.087	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ALA	0	-0.050	-0.019	41.339	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	363	GLU	-1	-0.843	-0.925	43.349	0.018	0.018	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.007	-0.018	43.907	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	365	GLY	0	-0.021	-0.011	47.581	0.001	0.001	0.000	0.000	0.000	0.000
358	A	366	ALA	0	0.009	-0.011	51.269	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.885	-0.933	49.796	0.016	0.016	0.000	0.000	0.000	0.000
360	A	368	SER	0	0.010	0.003	49.334	0.001	0.001	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.896	-0.938	50.867	0.010	0.010	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.048	0.019	53.148	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	CYS	0	-0.028	-0.010	47.754	0.001	0.001	0.000	0.000	0.000	0.000
364	A	372	HIS	0	-0.006	-0.028	48.806	0.001	0.001	0.000	0.000	0.000	0.000
365	A	373	VAL	0	0.035	0.022	50.935	0.001	0.001	0.000	0.000	0.000	0.000
366	A	374	GLN	0	0.025	0.020	49.675	0.002	0.002	0.000	0.000	0.000	0.000
367	A	375	VAL	0	-0.012	-0.002	46.878	0.001	0.001	0.000	0.000	0.000	0.000
368	A	376	GLY	0	0.022	0.004	49.531	0.001	0.001	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.921	-0.987	52.603	0.019	0.019	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.028	-0.008	49.002	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	ALA	0	0.001	-0.015	49.902	0.001	0.001	0.000	0.000	0.000	0.000
372	A	380	LYS	1	0.925	0.979	51.037	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	381	ALA	0	-0.076	-0.041	53.035	0.000	0.000	0.000	0.000	0.000	0.000
374	A	382	ALA	0	-0.034	-0.007	49.526	0.001	0.001	0.000	0.000	0.000	0.000
375	A	383	GLY	0	-0.004	0.013	51.495	0.001	0.001	0.000	0.000	0.000	0.000
376	A	384	ILE	0	-0.087	-0.036	48.123	0.000	0.000	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.803	-0.899	51.854	0.023	0.023	0.000	0.000	0.000	0.000
378	A	386	ARG	1	0.833	0.895	52.424	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	387	VAL	0	0.028	0.021	50.313	0.001	0.001	0.000	0.000	0.000	0.000
380	A	388	LEU	0	-0.020	0.013	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	389	SER	0	0.065	0.044	50.210	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	VAL	0	0.015	0.007	49.457	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	391	GLY	0	0.018	0.035	49.893	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	LYS	1	0.891	0.922	51.442	0.000	0.000	0.000	0.000	0.000	0.000
385	A	393	GLN	0	0.017	0.013	50.661	0.000	0.000	0.000	0.000	0.000	0.000
386	A	394	SER	0	-0.004	-0.036	49.470	0.001	0.001	0.000	0.000	0.000	0.000
387	A	395	HIS	0	-0.049	-0.005	51.450	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	ALA	0	0.077	0.033	53.727	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	ILE	0	0.008	0.018	48.544	0.001	0.001	0.000	0.000	0.000	0.000
390	A	398	SER	0	0.040	0.011	52.798	0.000	0.000	0.000	0.000	0.000	0.000
391	A	399	THR	0	-0.049	-0.003	54.602	0.000	0.000	0.000	0.000	0.000	0.000
392	A	400	ALA	0	0.023	0.009	55.227	0.000	0.000	0.000	0.000	0.000	0.000
393	A	401	SER	0	-0.069	-0.048	53.630	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	GLY	0	-0.068	-0.034	55.594	0.001	0.001	0.000	0.000	0.000	0.000
395	A	403	VAL	0	-0.034	-0.006	55.095	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	GLY	0	-0.012	0.004	55.216	0.000	0.000	0.000	0.000	0.000	0.000
397	A	405	GLU	-1	-0.815	-0.887	55.354	0.011	0.011	0.000	0.000	0.000	0.000
398	A	406	HIS	1	0.825	0.902	53.137	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	407	PHE	0	-0.003	-0.009	53.681	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	408	ALA	0	0.003	-0.007	54.706	0.000	0.000	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.875	-0.930	52.521	0.001	0.001	0.000	0.000	0.000	0.000
402	A	410	LYS	1	0.872	0.900	44.384	0.000	0.000	0.000	0.000	0.000	0.000
403	A	411	THR	0	0.026	0.013	50.173	0.001	0.001	0.000	0.000	0.000	0.000
404	A	412	ALA	0	0.015	0.015	51.938	0.001	0.001	0.000	0.000	0.000	0.000
405	A	413	LEU	0	0.002	0.013	48.595	0.001	0.001	0.000	0.000	0.000	0.000
406	A	414	ILE	0	0.008	-0.006	47.808	0.001	0.001	0.000	0.000	0.000	0.000
407	A	415	THR	0	-0.048	-0.019	50.373	0.001	0.001	0.000	0.000	0.000	0.000
408	A	416	ARG	1	0.888	0.934	53.688	-0.011	-0.011	0.000	0.000	0.000	0.000
409	A	417	LEU	0	0.003	-0.007	47.267	0.001	0.001	0.000	0.000	0.000	0.000
410	A	418	LYS	1	0.966	0.972	49.009	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	419	LEU	0	-0.053	-0.013	51.538	0.001	0.001	0.000	0.000	0.000	0.000
412	A	420	LEU	0	0.052	0.019	52.349	0.001	0.001	0.000	0.000	0.000	0.000
413	A	421	ILE	0	-0.027	-0.007	47.542	0.001	0.001	0.000	0.000	0.000	0.000
414	A	422	ALA	0	-0.035	-0.017	51.253	0.001	0.001	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.999	-0.991	53.736	0.014	0.014	0.000	0.000	0.000	0.000
416	A	424	GLN	0	-0.048	-0.027	52.704	0.002	0.002	0.000	0.000	0.000	0.000
417	A	425	GLN	0	0.019	0.000	51.882	0.001	0.001	0.000	0.000	0.000	0.000
418	A	426	VAL	0	0.004	0.018	49.284	0.001	0.001	0.000	0.000	0.000	0.000
419	A	427	ILE	0	-0.040	0.003	47.638	0.000	0.000	0.000	0.000	0.000	0.000
420	A	428	THR	0	0.013	0.004	43.371	0.002	0.002	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.031	-0.024	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	LEU	0	0.021	0.020	40.592	0.002	0.002	0.000	0.000	0.000	0.000
423	A	431	VAL	0	-0.006	0.013	41.445	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	432	LYS	1	0.807	0.879	38.027	-0.027	-0.027	0.000	0.000	0.000	0.000
425	A	433	GLY	0	0.041	0.007	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	SER	0	-0.029	-0.010	40.459	0.000	0.000	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.768	0.839	35.242	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	436	SER	0	-0.018	-0.007	39.135	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	437	ALA	0	-0.027	0.006	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	438	ALA	0	0.013	0.004	40.783	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	MET	0	0.026	0.024	41.573	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	GLU	-1	-0.740	-0.861	37.755	0.003	0.003	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.877	-0.934	39.693	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	442	VAL	0	0.003	0.004	42.541	0.000	0.000	0.000	0.000	0.000	0.000
435	A	443	VAL	0	-0.006	-0.002	38.274	0.001	0.001	0.000	0.000	0.000	0.000
436	A	444	ARG	1	0.867	0.931	35.632	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	445	ALA	0	-0.027	-0.016	40.932	0.000	0.000	0.000	0.000	0.000	0.000
438	A	446	LEU	0	-0.057	-0.020	43.584	0.000	0.000	0.000	0.000	0.000	0.000
439	A	447	GLN	0	-0.017	0.010	37.446	-0.001	-0.001	0.000	0.000	0.000	0.000

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