FMO DATABASE

FMODB ID: M9M9Z

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:

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6889471.074162
FMO2-HF: Nuclear repulsion	6727711.857458
FMO2-HF: Total energy	-161759.216704
FMO2-MP2: Total energy	-162233.003097

3D Structure

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.
-15.883	-15.141	36.408	-12.636	-24.511	-0.081

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 : -0.075 / q_NPA : -0.026

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	0.005	-0.044	3.315	3.226	4.474	2.521	-1.350	-2.418	-0.011
4	A	4	VAL	0	-0.087	-0.025	2.700	-0.673	-0.114	0.241	-0.124	-0.676	-0.001
5	A	5	THR	0	0.015	-0.004	5.725	-0.195	-0.195	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.018	0.002	7.658	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.019	-0.054	9.198	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.002	0.018	8.282	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.021	-0.007	4.289	-0.083	0.012	-0.001	-0.008	-0.087	0.000
10	A	10	THR	0	-0.092	-0.027	8.328	0.037	0.037	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.929	-0.954	11.958	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.014	-0.004	7.074	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.068	-0.039	6.520	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.064	-0.027	10.580	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.031	13.316	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.901	-0.935	14.135	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.036	-0.017	12.580	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.077	-0.052	14.913	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.026	-0.003	16.332	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.036	-0.006	16.436	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.731	-0.841	11.901	-0.149	-0.149	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.052	-0.032	8.737	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.005	0.010	8.215	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.038	-0.010	3.835	-0.311	-0.059	0.002	-0.030	-0.224	0.000
25	A	25	ASP	-1	-0.790	-0.881	3.698	0.048	0.481	0.005	-0.084	-0.354	0.000
26	A	26	ALA	0	-0.001	-0.002	2.443	-2.132	-0.647	2.915	-1.753	-2.646	-0.015
27	A	27	VAL	0	-0.008	0.008	2.260	-1.202	-1.351	3.852	-0.249	-3.454	0.002
28	A	28	THR	0	-0.016	-0.013	4.100	0.267	0.445	0.000	-0.009	-0.169	0.000
29	A	29	THR	0	0.058	0.043	7.437	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.861	-0.932	10.634	0.107	0.107	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.104	0.051	12.206	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.839	0.915	14.743	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.789	0.878	10.281	-0.160	-0.160	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.026	0.050	9.871	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.014	-0.017	7.791	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.020	-0.031	10.145	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.037	0.028	10.520	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.073	0.010	6.372	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.028	0.007	4.597	-0.089	0.039	-0.001	-0.006	-0.121	0.000
40	A	40	PHE	0	0.011	-0.013	6.585	0.042	0.042	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.017	-0.016	6.634	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.029	0.020	9.487	0.042	0.042	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.016	-0.009	11.275	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.951	0.976	14.305	0.037	0.037	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.066	-0.030	17.989	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.927	-0.965	19.832	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.906	0.937	23.610	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.006	-0.017	19.856	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.709	-0.840	19.060	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.046	-0.032	16.242	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.023	0.008	15.380	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.883	-0.939	18.089	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.085	-0.046	17.534	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.040	0.021	16.108	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.862	-0.934	16.846	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.034	-0.020	18.307	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.039	0.004	13.300	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.826	0.907	14.680	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.055	-0.024	16.377	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.036	-0.013	15.919	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.034	-0.015	14.637	0.024	0.024	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.047	-0.026	11.044	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.017	0.010	10.067	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.001	-0.003	8.841	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.012	-0.003	9.999	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.015	0.008	7.273	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.006	-0.008	10.442	0.030	0.030	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.022	0.006	13.912	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.801	0.905	16.635	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.045	0.019	18.252	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.037	-0.014	17.116	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.905	-0.938	20.301	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.018	-0.012	17.360	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.886	-0.934	18.691	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	-0.002	13.512	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.008	0.002	12.522	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.013	0.019	12.760	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.024	0.016	8.739	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.000	0.002	12.502	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.041	0.027	11.448	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.958	0.968	14.782	0.031	0.031	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.881	-0.968	15.636	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.044	0.011	12.098	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.812	0.903	11.264	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.049	-0.023	12.018	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.108	0.070	9.905	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.001	0.002	5.833	0.024	0.024	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.015	-0.014	7.172	0.099	0.099	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.874	-0.965	9.065	0.074	0.074	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.007	2.577	-0.712	-0.079	0.783	-0.179	-1.237	0.000
91	A	91	ALA	0	-0.024	-0.012	5.331	0.628	0.628	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.020	-0.002	6.452	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.035	0.007	3.952	-0.337	-0.078	0.001	-0.024	-0.235	0.000
94	A	94	VAL	0	0.037	0.006	2.761	-0.106	-1.359	4.479	-0.825	-2.400	0.004
95	A	95	ARG	1	0.862	0.927	5.949	-0.605	-0.605	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.098	-0.054	8.082	-0.194	-0.194	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.053	-0.014	7.227	-0.155	-0.155	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.049	0.003	5.516	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.000	-0.009	8.898	0.106	0.106	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.028	0.006	9.501	0.062	0.062	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.831	0.881	11.444	0.166	0.166	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.007	0.004	11.246	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.012	0.006	13.934	0.037	0.037	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	0.003	15.782	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.022	0.000	17.816	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.032	0.011	19.935	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.021	0.008	22.639	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.065	-0.029	25.836	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.026	-0.017	27.820	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.076	0.032	26.556	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.892	0.973	21.384	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.004	-0.003	20.577	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.053	0.038	21.505	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.044	0.023	22.660	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.829	0.952	15.820	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.849	-0.952	18.941	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.055	-0.012	20.337	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.003	-0.021	18.929	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.001	-0.005	16.416	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.017	0.016	17.886	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.003	-0.004	20.636	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.006	-0.001	17.109	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.041	-0.028	17.131	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.098	-0.042	18.101	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.112	-0.048	19.078	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.029	0.018	16.487	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.029	-0.023	9.729	0.055	0.055	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.028	0.005	12.228	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.016	0.026	6.508	0.073	0.073	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.013	0.006	10.625	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.051	0.021	11.567	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.007	0.014	11.850	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.021	0.002	13.531	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.076	-0.054	17.006	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.006	0.019	12.041	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.045	-0.041	14.079	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.068	0.034	16.266	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.772	-0.879	14.945	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.012	0.006	12.248	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.025	-0.011	11.303	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.038	0.032	11.287	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.036	0.034	8.252	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.004	-0.001	7.035	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.094	-0.050	6.738	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.005	-0.014	6.543	-0.249	-0.249	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.032	0.007	2.316	-1.947	-0.954	2.390	-0.668	-2.715	0.000
147	A	147	ARG	1	0.823	0.931	1.890	-4.923	-7.898	11.315	-4.181	-4.160	-0.038
148	A	148	LEU	0	-0.049	-0.014	3.132	0.279	0.867	0.222	-0.028	-0.782	-0.001
149	A	149	THR	0	0.024	-0.006	1.955	-6.741	-8.633	7.684	-3.073	-2.719	-0.021
150	A	150	PRO	0	0.008	-0.015	4.195	0.522	0.682	0.000	-0.045	-0.114	0.000
151	A	151	GLU	-1	-0.851	-0.901	7.292	-0.348	-0.348	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.090	-0.018	5.714	0.260	0.260	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.813	-0.898	9.204	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.044	-0.028	12.241	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.027	0.004	10.058	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.042	-0.021	11.943	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.014	-0.008	10.349	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.811	-0.909	14.082	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.003	-0.013	15.344	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.032	-0.032	18.278	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.044	-0.019	20.803	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.126	-0.049	22.647	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.047	-0.040	24.446	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.004	-0.001	25.492	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.024	-0.009	23.986	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.741	-0.877	20.661	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.020	0.008	19.516	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.010	-0.006	19.843	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.018	0.022	12.978	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.062	0.038	15.072	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.010	0.014	15.314	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.126	-0.059	16.349	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.005	0.001	11.049	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.005	-0.027	12.349	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.875	0.970	13.436	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.029	-0.001	15.879	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.766	-0.873	16.943	-0.106	-0.106	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.008	-0.007	19.347	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.008	0.015	19.944	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.017	0.011	22.035	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.006	0.009	23.608	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.011	-0.024	25.793	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.008	-0.011	27.572	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.026	0.024	29.548	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.020	0.015	32.205	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	SER	0	0.048	0.004	35.835	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.041	0.025	34.718	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.070	0.033	34.593	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.018	0.014	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.015	-0.005	30.444	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.017	0.009	29.871	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.909	0.948	29.392	0.007	0.007	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.007	0.007	26.677	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.882	0.938	25.603	0.008	0.008	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.030	0.018	25.895	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.807	-0.915	24.060	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.008	0.014	20.451	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.002	-0.017	22.283	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.058	-0.035	23.218	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	GLY	0	-0.002	-0.011	19.810	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.038	0.004	19.584	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	210	PRO	0	0.038	0.027	19.978	0.006	0.006	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.901	-0.956	22.324	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.034	-0.010	21.966	0.004	0.004	0.000	0.000	0.000	0.000
205	A	213	GLY	0	0.021	-0.002	23.361	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.051	-0.024	23.773	0.005	0.005	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.032	0.023	24.557	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	216	ILE	0	0.003	0.006	24.305	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	MET	0	-0.041	-0.025	27.326	0.001	0.001	0.000	0.000	0.000	0.000
210	A	218	ASN	0	0.030	0.016	29.900	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.002	0.004	32.216	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.818	-0.885	35.651	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.105	-0.065	33.889	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.032	-0.022	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.795	-0.902	33.423	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.072	0.029	33.140	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.042	-0.008	35.428	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ASN	0	-0.004	-0.016	34.999	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	TRP	0	0.026	-0.003	30.585	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.011	0.006	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.067	-0.036	33.727	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.001	0.004	27.383	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	ILE	0	-0.023	-0.008	28.436	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.009	0.015	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	SER	0	-0.018	-0.021	31.937	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.790	0.912	24.935	0.023	0.023	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.934	0.963	26.425	0.043	0.043	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.046	-0.032	29.220	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	TRP	0	-0.011	-0.006	26.158	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.917	0.958	30.463	0.018	0.018	0.000	0.000	0.000	0.000
231	A	239	PHE	0	0.020	0.028	28.644	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	SER	0	-0.013	-0.052	32.521	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	PRO	0	-0.003	-0.005	35.395	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.026	0.006	37.524	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.014	0.036	38.303	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.023	-0.001	40.188	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	245	ASN	0	-0.040	-0.026	38.566	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.043	-0.028	35.772	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.843	-0.915	32.692	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	248	PHE	0	-0.032	-0.020	28.739	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	249	THR	0	0.031	0.008	33.274	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.049	-0.027	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	THR	0	0.011	-0.004	37.441	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	ASN	0	-0.035	-0.028	40.124	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	ILE	0	-0.029	-0.013	39.023	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	HIS	0	0.009	0.022	41.061	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.008	-0.001	40.303	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	THR	0	-0.034	-0.028	40.035	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	SER	0	0.003	-0.009	40.912	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	HIS	0	-0.018	-0.003	37.174	0.001	0.001	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.042	0.000	35.935	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	THR	0	-0.038	-0.013	35.981	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.865	-0.916	36.162	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	262	PHE	0	-0.027	-0.020	32.593	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	THR	0	0.002	-0.003	36.840	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.018	0.000	30.167	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	GLN	0	-0.025	-0.018	34.833	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	THR	0	0.034	0.021	30.339	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.046	0.001	31.083	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.020	0.001	30.862	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	GLY	0	0.000	0.012	33.616	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	SER	0	-0.032	-0.030	34.653	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	VAL	0	0.011	0.014	31.738	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.835	-0.886	35.180	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.044	-0.029	31.497	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	LEU	0	0.043	0.020	33.250	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.005	-0.004	30.249	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	PRO	0	-0.027	-0.004	30.358	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.019	-0.017	28.174	0.002	0.002	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.041	0.028	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.030	0.005	34.701	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ARG	1	1.049	1.013	35.398	0.004	0.004	0.000	0.000	0.000	0.000
273	A	281	HIS	0	-0.020	-0.003	32.119	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.028	-0.019	30.403	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	ILE	0	0.052	0.027	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	ALA	0	0.010	0.008	32.273	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	ASN	0	-0.019	-0.007	27.356	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	286	ALA	0	0.073	0.022	27.449	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.040	-0.002	28.331	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	288	ALA	0	-0.016	0.003	26.417	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.033	0.003	23.809	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	290	ALA	0	0.003	0.022	23.975	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	291	ALA	0	0.014	0.005	25.892	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.019	-0.028	20.424	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.020	-0.003	20.964	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	294	MET	0	0.003	0.015	21.942	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.114	-0.065	21.938	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	296	VAL	0	-0.043	-0.034	17.883	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	297	GLY	0	-0.004	-0.005	20.070	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.001	0.021	22.171	0.005	0.005	0.000	0.000	0.000	0.000
291	A	299	THR	0	0.059	0.023	23.423	0.003	0.003	0.000	0.000	0.000	0.000
292	A	300	LEU	0	0.007	-0.004	26.851	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.905	-0.960	28.704	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.016	0.014	23.614	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.023	0.000	25.241	0.001	0.001	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.872	0.935	26.788	0.014	0.014	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.003	0.000	26.471	0.003	0.003	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.027	0.017	24.153	0.003	0.003	0.000	0.000	0.000	0.000
299	A	307	LEU	0	-0.030	-0.025	24.859	0.003	0.003	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.010	0.003	27.467	0.003	0.003	0.000	0.000	0.000	0.000
301	A	309	ASN	0	-0.067	-0.025	23.976	0.006	0.006	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.044	0.042	24.451	0.003	0.003	0.000	0.000	0.000	0.000
303	A	311	LYS	1	0.845	0.910	25.963	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	312	ALA	0	0.036	0.032	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	313	VAL	0	0.016	0.005	25.798	0.003	0.003	0.000	0.000	0.000	0.000
306	A	314	PRO	0	0.027	0.002	28.287	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	315	GLY	0	-0.003	0.007	31.233	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	ARG	1	0.830	0.913	28.733	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	317	LEU	0	0.020	0.008	32.511	0.000	0.000	0.000	0.000	0.000	0.000
310	A	318	PHE	0	-0.012	-0.011	30.176	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	PRO	0	0.029	0.018	33.080	0.000	0.000	0.000	0.000	0.000	0.000
312	A	320	ILE	0	-0.055	-0.033	35.237	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	GLN	0	0.001	-0.006	37.756	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.048	-0.027	40.010	0.001	0.001	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.042	0.026	43.088	0.001	0.001	0.000	0.000	0.000	0.000
316	A	324	GLU	-1	-0.913	-0.962	44.316	0.008	0.008	0.000	0.000	0.000	0.000
317	A	325	ASN	0	-0.077	-0.047	45.086	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	GLN	0	-0.031	0.002	45.353	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.028	0.030	38.855	0.001	0.001	0.000	0.000	0.000	0.000
320	A	328	LEU	0	-0.001	0.002	40.480	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	LEU	0	-0.022	-0.020	38.027	0.000	0.000	0.000	0.000	0.000	0.000
322	A	330	ASP	-1	-0.747	-0.868	36.151	0.014	0.014	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.800	-0.896	35.990	0.006	0.006	0.000	0.000	0.000	0.000
324	A	332	SER	0	-0.057	-0.047	37.371	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	TYR	0	0.023	0.030	31.161	0.000	0.000	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.016	-0.014	35.641	0.000	0.000	0.000	0.000	0.000	0.000
327	A	335	ALA	0	0.011	0.005	37.580	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	ASN	0	0.033	0.056	38.006	0.000	0.000	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.131	0.039	41.889	0.000	0.000	0.000	0.000	0.000	0.000
330	A	338	GLY	0	-0.020	0.024	40.824	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.011	-0.036	37.675	0.000	0.000	0.000	0.000	0.000	0.000
332	A	340	MET	0	0.004	0.005	39.502	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	THR	0	0.010	-0.022	42.774	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	ALA	0	-0.050	-0.022	39.553	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	ALA	0	0.007	-0.003	40.682	0.000	0.000	0.000	0.000	0.000	0.000
336	A	344	VAL	0	0.010	0.011	41.568	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	GLN	0	-0.039	-0.020	42.652	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.027	-0.009	38.560	0.000	0.000	0.000	0.000	0.000	0.000
339	A	347	LEU	0	-0.018	-0.023	41.731	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	ALA	0	-0.012	-0.010	44.344	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	GLU	-1	-0.917	-0.940	42.178	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	350	MET	0	-0.073	-0.024	39.460	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	PRO	0	0.015	0.000	43.991	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	GLY	0	-0.016	-0.010	47.111	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	TYR	0	0.018	0.014	50.254	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	ARG	1	0.843	0.916	47.623	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	355	VAL	0	0.003	-0.016	48.265	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	LEU	0	0.016	0.003	45.003	0.000	0.000	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.042	-0.024	45.845	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	VAL	0	0.027	0.000	45.398	0.000	0.000	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.042	0.002	45.764	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.795	-0.893	46.333	0.006	0.006	0.000	0.000	0.000	0.000
353	A	361	MET	0	0.017	0.029	44.051	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ALA	0	-0.051	-0.021	41.324	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	GLU	-1	-0.841	-0.916	43.315	0.003	0.003	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.016	-0.019	43.691	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	GLY	0	-0.020	-0.015	47.537	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	ALA	0	0.007	-0.012	51.223	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.854	-0.912	49.919	0.001	0.001	0.000	0.000	0.000	0.000
360	A	368	SER	0	-0.006	-0.002	49.736	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.900	-0.941	50.817	0.003	0.003	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.054	0.023	53.206	0.000	0.000	0.000	0.000	0.000	0.000
363	A	371	CYS	0	-0.009	-0.009	48.047	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	HIS	0	-0.025	-0.035	48.651	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	VAL	0	0.022	0.014	50.883	0.000	0.000	0.000	0.000	0.000	0.000
366	A	374	GLN	0	0.033	0.027	49.792	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	VAL	0	0.001	0.003	46.769	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	GLY	0	0.011	-0.003	49.460	0.000	0.000	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.928	-0.987	52.543	0.001	0.001	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.031	-0.010	48.887	0.000	0.000	0.000	0.000	0.000	0.000
371	A	379	ALA	0	0.004	-0.013	49.810	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	LYS	1	0.887	0.961	50.966	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	381	ALA	0	-0.074	-0.037	52.924	0.000	0.000	0.000	0.000	0.000	0.000
374	A	382	ALA	0	-0.032	-0.006	49.417	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	GLY	0	0.006	0.022	51.402	0.000	0.000	0.000	0.000	0.000	0.000
376	A	384	ILE	0	-0.076	-0.025	47.997	0.000	0.000	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.780	-0.876	51.796	0.002	0.002	0.000	0.000	0.000	0.000
378	A	386	ARG	1	0.810	0.880	52.397	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	387	VAL	0	0.028	0.011	50.202	0.000	0.000	0.000	0.000	0.000	0.000
380	A	388	LEU	0	-0.018	0.019	50.776	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	SER	0	0.065	0.028	50.218	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	VAL	0	0.008	0.013	49.588	0.000	0.000	0.000	0.000	0.000	0.000
383	A	391	GLY	0	0.017	0.034	49.914	0.000	0.000	0.000	0.000	0.000	0.000
384	A	392	LYS	1	0.888	0.919	51.467	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	393	GLN	0	0.012	0.006	50.650	0.000	0.000	0.000	0.000	0.000	0.000
386	A	394	SER	0	-0.013	-0.043	49.596	0.000	0.000	0.000	0.000	0.000	0.000
387	A	395	HIS	0	-0.053	-0.012	51.440	0.000	0.000	0.000	0.000	0.000	0.000
388	A	396	ALA	0	0.072	0.042	53.751	0.000	0.000	0.000	0.000	0.000	0.000
389	A	397	ILE	0	0.005	0.021	48.456	0.000	0.000	0.000	0.000	0.000	0.000
390	A	398	SER	0	0.028	0.010	52.760	0.000	0.000	0.000	0.000	0.000	0.000
391	A	399	THR	0	-0.024	-0.016	54.577	0.000	0.000	0.000	0.000	0.000	0.000
392	A	400	ALA	0	0.027	0.017	55.177	0.000	0.000	0.000	0.000	0.000	0.000
393	A	401	SER	0	-0.028	-0.022	53.599	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	GLY	0	-0.110	-0.060	55.540	0.000	0.000	0.000	0.000	0.000	0.000
395	A	403	VAL	0	-0.005	0.011	55.079	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	GLY	0	-0.010	0.007	55.196	0.000	0.000	0.000	0.000	0.000	0.000
397	A	405	GLU	-1	-0.793	-0.875	55.368	0.004	0.004	0.000	0.000	0.000	0.000
398	A	406	HIS	1	0.820	0.909	53.193	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	407	PHE	0	0.005	-0.007	53.662	0.000	0.000	0.000	0.000	0.000	0.000
400	A	408	ALA	0	-0.008	-0.011	54.744	0.000	0.000	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.832	-0.894	52.595	0.008	0.008	0.000	0.000	0.000	0.000
402	A	410	LYS	1	0.874	0.906	44.394	-0.012	-0.012	0.000	0.000	0.000	0.000
403	A	411	THR	0	-0.002	-0.013	50.242	0.000	0.000	0.000	0.000	0.000	0.000
404	A	412	ALA	0	-0.012	0.000	52.024	0.000	0.000	0.000	0.000	0.000	0.000
405	A	413	LEU	0	0.004	0.011	48.679	0.000	0.000	0.000	0.000	0.000	0.000
406	A	414	ILE	0	0.020	-0.002	47.268	0.000	0.000	0.000	0.000	0.000	0.000
407	A	415	THR	0	-0.035	-0.007	50.442	0.000	0.000	0.000	0.000	0.000	0.000
408	A	416	ARG	1	0.837	0.913	53.763	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	417	LEU	0	0.013	0.007	47.203	0.000	0.000	0.000	0.000	0.000	0.000
410	A	418	LYS	1	0.903	0.938	47.564	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	419	LEU	0	-0.035	-0.005	51.601	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	LEU	0	0.020	0.010	52.267	0.000	0.000	0.000	0.000	0.000	0.000
413	A	421	ILE	0	0.006	0.001	47.480	0.000	0.000	0.000	0.000	0.000	0.000
414	A	422	ALA	0	-0.031	-0.014	51.291	0.000	0.000	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.928	-0.944	53.787	0.004	0.004	0.000	0.000	0.000	0.000
416	A	424	GLN	0	-0.079	-0.051	52.728	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	425	GLN	0	0.019	0.002	51.902	0.000	0.000	0.000	0.000	0.000	0.000
418	A	426	VAL	0	-0.005	0.003	49.056	0.000	0.000	0.000	0.000	0.000	0.000
419	A	427	ILE	0	-0.023	0.008	47.347	0.000	0.000	0.000	0.000	0.000	0.000
420	A	428	THR	0	0.032	0.017	43.237	0.000	0.000	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.040	-0.025	44.364	0.000	0.000	0.000	0.000	0.000	0.000
422	A	430	LEU	0	0.023	0.017	40.761	0.000	0.000	0.000	0.000	0.000	0.000
423	A	431	VAL	0	-0.012	0.016	41.497	0.000	0.000	0.000	0.000	0.000	0.000
424	A	432	LYS	1	0.811	0.884	37.593	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	433	GLY	0	0.041	0.007	40.898	0.000	0.000	0.000	0.000	0.000	0.000
426	A	434	SER	0	-0.030	-0.021	40.461	0.001	0.001	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.744	0.805	35.121	-0.014	-0.014	0.000	0.000	0.000	0.000
428	A	436	SER	0	-0.020	-0.007	39.164	0.001	0.001	0.000	0.000	0.000	0.000
429	A	437	ALA	0	-0.032	0.000	42.271	0.000	0.000	0.000	0.000	0.000	0.000
430	A	438	ALA	0	0.003	0.001	40.848	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	MET	0	0.036	0.023	41.651	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	GLU	-1	-0.718	-0.824	37.761	0.015	0.015	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.862	-0.924	39.758	0.013	0.013	0.000	0.000	0.000	0.000
434	A	442	VAL	0	0.001	-0.004	42.627	0.000	0.000	0.000	0.000	0.000	0.000
435	A	443	VAL	0	-0.026	-0.006	38.533	0.000	0.000	0.000	0.000	0.000	0.000
436	A	444	ARG	1	0.796	0.888	36.252	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	445	ALA	0	0.006	0.008	41.029	0.000	0.000	0.000	0.000	0.000	0.000
438	A	446	LEU	0	-0.038	-0.016	43.643	0.000	0.000	0.000	0.000	0.000	0.000
439	A	447	GLN	0	0.032	0.039	37.458	0.000	0.000	0.000	0.000	0.000	0.000

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