FMO DATABASE

FMODB ID: 7MJMK

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6892062.000053
FMO2-HF: Nuclear repulsion	6730301.44946
FMO2-HF: Total energy	-161760.550593
FMO2-MP2: Total energy	-162234.125582

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.
-20.844	-15.646	29.882	-12.461	-22.62	-0.082

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 : -0.083 / q_NPA : -0.027

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	-0.031	-0.041	3.552	0.540	2.507	1.082	-1.107	-1.942	-0.007
4	A	4	VAL	0	-0.068	-0.015	2.612	-0.426	0.062	0.457	-0.155	-0.789	-0.002
5	A	5	THR	0	-0.010	-0.021	5.543	-0.327	-0.327	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.020	0.004	7.634	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.017	-0.044	9.289	0.058	0.058	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.005	0.019	8.102	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.030	-0.002	4.306	-0.033	0.050	-0.001	-0.006	-0.077	0.000
10	A	10	THR	0	-0.102	-0.045	8.438	0.067	0.067	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.941	-0.961	12.075	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.019	-0.010	6.998	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.051	-0.026	6.988	0.039	0.039	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.070	-0.029	11.116	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.016	-0.009	13.920	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.902	-0.936	14.697	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.016	-0.013	12.896	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.059	-0.033	15.098	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.027	-0.007	16.510	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	0.001	16.533	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.747	-0.855	11.703	-0.344	-0.344	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.026	-0.015	8.871	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.002	-0.002	7.772	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.030	-0.010	4.022	-0.128	0.060	0.000	-0.018	-0.170	0.000
25	A	25	ASP	-1	-0.792	-0.885	4.053	-0.674	-0.277	0.001	-0.089	-0.309	0.000
26	A	26	ALA	0	-0.001	0.004	2.548	-2.788	-0.721	1.534	-1.443	-2.158	-0.015
27	A	27	VAL	0	-0.013	-0.006	2.311	-1.316	-0.892	2.940	-0.418	-2.946	0.002
28	A	28	THR	0	-0.013	-0.008	4.239	0.289	0.443	-0.001	-0.010	-0.144	0.000
29	A	29	THR	0	0.051	0.032	7.592	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.845	-0.910	10.762	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.053	0.015	12.598	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.860	0.930	15.099	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.801	0.887	10.409	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	0.036	9.992	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.012	-0.019	8.077	0.036	0.036	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.019	-0.004	10.316	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.030	0.026	10.338	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.094	0.000	6.466	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.049	0.021	4.523	0.068	0.187	-0.001	-0.004	-0.113	0.000
40	A	40	PHE	0	0.006	-0.010	6.862	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.007	-0.014	6.498	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.039	0.027	9.450	0.055	0.055	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.021	0.002	11.612	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.883	0.938	14.215	0.060	0.060	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.013	-0.016	18.014	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.898	-0.961	20.874	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.872	0.946	23.560	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.038	-0.026	20.085	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.751	-0.862	19.068	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.006	-0.009	16.017	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.020	0.000	15.401	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.861	-0.903	18.061	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.072	-0.044	17.850	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.043	0.021	16.137	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.869	-0.934	17.126	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.019	-0.012	18.287	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.003	-0.004	13.503	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.845	0.905	14.959	0.128	0.128	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.055	-0.025	16.732	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.035	-0.015	15.803	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.020	-0.010	14.642	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.026	-0.026	11.089	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.001	-0.001	10.152	0.056	0.056	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.010	-0.002	8.759	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.015	-0.005	10.364	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.002	0.014	7.453	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.011	-0.004	10.424	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.010	-0.007	14.035	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.767	0.856	17.006	0.096	0.096	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.032	0.020	18.573	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.028	-0.008	17.634	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.908	-0.938	20.941	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.034	-0.014	17.646	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.855	-0.916	19.420	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.022	-0.019	13.629	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.022	0.000	12.803	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.007	0.010	13.045	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.007	-0.002	9.363	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.001	0.012	12.995	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.055	0.025	12.026	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.942	0.961	15.246	0.034	0.034	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.840	-0.942	16.001	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.040	0.007	12.242	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.810	0.895	11.566	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.053	-0.017	12.847	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.113	0.064	10.256	0.038	0.038	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.005	-0.011	6.166	0.054	0.054	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.005	-0.006	7.836	0.149	0.149	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.870	-0.955	9.974	0.127	0.127	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.022	0.019	2.681	-0.609	0.047	0.276	-0.141	-0.791	0.001
91	A	91	ALA	0	-0.019	-0.012	5.963	0.632	0.632	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.003	0.001	7.317	0.027	0.027	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.052	0.024	3.839	-0.299	-0.052	0.001	-0.025	-0.223	0.000
94	A	94	VAL	0	0.035	0.012	2.924	-0.678	-1.053	3.063	-0.626	-2.063	0.003
95	A	95	ARG	1	0.848	0.916	5.979	-0.778	-0.743	-0.001	-0.004	-0.030	0.000
96	A	96	GLN	0	-0.100	-0.057	8.350	-0.233	-0.233	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.077	-0.023	7.105	-0.207	-0.207	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.029	-0.004	5.419	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.014	-0.005	8.862	0.059	0.059	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.025	0.006	8.766	0.036	0.036	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.806	0.858	10.824	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.014	0.009	10.948	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.025	-0.001	13.619	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.021	0.006	15.673	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.013	0.022	17.808	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.002	-0.015	19.912	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.052	0.023	22.619	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.046	-0.028	25.832	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.023	-0.011	27.580	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.049	0.018	26.623	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.853	0.927	20.925	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.039	-0.001	20.392	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.064	0.038	21.188	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.031	0.016	22.481	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.791	0.917	15.422	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.819	-0.928	18.737	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.052	-0.017	19.989	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.004	-0.016	18.512	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.025	0.016	16.110	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.006	0.022	17.476	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.001	-0.001	20.345	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.002	-0.003	16.776	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.028	-0.024	16.754	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.125	-0.060	17.904	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.100	-0.040	18.834	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.023	0.013	16.101	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.042	-0.028	9.327	0.026	0.026	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.041	-0.025	11.849	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.019	0.030	6.158	0.063	0.063	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.020	-0.002	10.130	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.019	0.010	11.188	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.027	0.022	11.733	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.024	0.002	13.431	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.078	-0.057	17.164	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.004	0.023	12.075	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.045	-0.035	13.946	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.035	0.006	16.294	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.781	-0.887	15.073	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.001	0.019	12.487	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.024	-0.005	11.403	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.039	0.019	11.340	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.037	0.020	8.886	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.026	-0.010	7.200	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.088	-0.042	7.012	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.011	-0.003	6.596	-0.210	-0.210	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.016	0.004	2.369	-1.720	-0.407	1.716	-0.669	-2.361	0.001
147	A	147	ARG	1	0.818	0.921	1.933	-7.154	-8.211	9.088	-3.844	-4.186	-0.041
148	A	148	LEU	0	-0.033	-0.008	3.183	0.554	1.222	0.192	-0.091	-0.768	0.000
149	A	149	THR	0	0.012	-0.008	1.951	-5.956	-8.356	9.534	-3.741	-3.394	-0.024
150	A	150	PRO	0	0.015	-0.013	3.900	0.370	0.594	0.002	-0.070	-0.156	0.000
151	A	151	GLU	-1	-0.859	-0.901	6.923	0.090	0.090	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.064	-0.009	5.341	0.172	0.172	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.806	-0.885	9.074	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.028	-0.020	12.124	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.001	-0.005	9.787	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.024	-0.003	11.766	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.015	-0.007	10.658	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.758	-0.855	14.324	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.020	-0.003	15.373	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.018	-0.028	18.212	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.027	-0.005	21.081	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.090	-0.048	22.788	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.058	-0.048	24.891	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.028	-0.014	25.653	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.030	0.011	24.211	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.755	-0.857	20.949	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.019	0.021	19.728	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.005	0.001	20.163	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.022	0.021	13.606	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.043	0.024	15.397	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	-0.007	15.464	0.017	0.017	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.125	-0.064	16.853	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.010	0.008	11.569	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.005	-0.023	12.447	0.033	0.033	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.854	0.945	13.530	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.011	0.018	15.726	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.789	-0.887	16.511	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.009	-0.015	19.097	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.021	0.015	19.717	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.002	0.009	21.970	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.020	-0.009	23.694	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.011	-0.015	25.675	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.038	-0.012	27.576	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.008	0.016	29.349	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.022	0.014	31.988	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	SER	0	0.052	0.010	35.917	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.026	0.014	34.899	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.080	0.031	34.817	0.001	0.001	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.009	0.016	34.053	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.029	-0.001	30.479	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.016	0.012	30.123	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.842	0.916	28.517	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.007	-0.003	27.284	0.001	0.001	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.859	0.926	25.764	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	203	GLY	0	0.042	0.024	25.831	0.002	0.002	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.786	-0.892	24.450	0.024	0.024	0.000	0.000	0.000	0.000
197	A	205	ILE	0	0.009	0.020	20.572	0.004	0.004	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.013	-0.003	22.288	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.049	-0.028	23.248	0.002	0.002	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.032	0.006	19.857	0.004	0.004	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.049	-0.002	19.500	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	PRO	0	0.037	0.028	19.768	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.912	-0.969	22.200	0.021	0.021	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.016	-0.007	21.565	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	GLY	0	0.038	0.023	23.150	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.055	-0.039	23.417	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.032	0.024	24.236	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	ILE	0	-0.011	-0.006	24.001	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	217	MET	0	-0.030	-0.012	27.208	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	ASN	0	0.043	0.025	29.704	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.011	-0.012	31.965	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.807	-0.872	35.405	0.013	0.013	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.107	-0.056	33.635	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.019	-0.022	32.782	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ASP	-1	-0.791	-0.892	33.219	0.012	0.012	0.000	0.000	0.000	0.000
216	A	224	TRP	0	0.065	0.022	32.720	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.037	0.004	35.402	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ASN	0	-0.013	-0.022	34.899	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	TRP	0	0.009	-0.013	30.691	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.031	-0.008	31.758	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.043	-0.036	33.509	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.007	0.005	27.387	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	ILE	0	-0.023	-0.004	28.449	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.028	0.021	29.558	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	SER	0	-0.063	-0.046	31.237	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.825	0.936	24.561	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.914	0.951	26.018	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	236	VAL	0	-0.021	-0.015	28.653	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	TRP	0	-0.011	0.004	25.919	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.805	0.882	30.437	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	239	PHE	0	-0.001	0.009	28.434	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	SER	0	0.002	-0.036	32.227	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.002	-0.006	35.115	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.018	0.006	37.241	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.020	0.034	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.010	-0.012	39.595	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	ASN	0	-0.016	-0.008	38.390	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.001	-0.008	35.154	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.810	-0.893	32.350	0.014	0.014	0.000	0.000	0.000	0.000
240	A	248	PHE	0	-0.003	-0.004	28.325	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	THR	0	0.002	0.005	32.984	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.038	-0.022	35.382	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	THR	0	0.018	-0.006	37.164	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ASN	0	-0.049	-0.047	40.076	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	ILE	0	-0.042	-0.014	38.816	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	HIS	0	0.020	0.024	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.030	-0.014	40.411	0.001	0.001	0.000	0.000	0.000	0.000
248	A	256	THR	0	0.016	-0.013	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	SER	0	0.020	0.001	40.567	0.001	0.001	0.000	0.000	0.000	0.000
250	A	258	HIS	0	0.015	0.007	36.997	0.001	0.001	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.034	-0.016	35.876	0.002	0.002	0.000	0.000	0.000	0.000
252	A	260	THR	0	-0.020	0.003	35.735	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.872	-0.922	35.916	0.021	0.021	0.000	0.000	0.000	0.000
254	A	262	PHE	0	0.020	-0.002	32.365	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	0.023	0.007	36.589	0.001	0.001	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.032	0.004	29.991	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	GLN	0	-0.022	-0.017	34.707	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	THR	0	0.014	0.000	30.428	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.038	0.003	30.843	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.014	0.003	30.661	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	GLY	0	0.013	0.018	33.365	0.000	0.000	0.000	0.000	0.000	0.000
262	A	270	SER	0	-0.053	-0.032	34.839	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	VAL	0	0.005	0.014	31.864	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.835	-0.886	35.160	0.017	0.017	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.049	-0.026	31.472	0.001	0.001	0.000	0.000	0.000	0.000
266	A	274	LEU	0	0.041	0.022	33.273	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	LEU	0	0.017	0.005	30.167	0.002	0.002	0.000	0.000	0.000	0.000
268	A	276	PRO	0	-0.022	0.011	30.065	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.055	-0.044	27.791	0.001	0.001	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.035	0.018	32.446	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.029	0.012	34.309	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ARG	1	0.929	0.944	35.022	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	281	HIS	0	0.006	0.009	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.022	-0.026	30.176	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	ILE	0	0.056	0.040	30.857	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ALA	0	0.010	0.012	31.842	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	ASN	0	-0.029	-0.023	27.220	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	ALA	0	0.072	0.021	26.990	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.030	-0.006	27.781	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	ALA	0	-0.017	-0.001	26.211	0.000	0.000	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.042	0.009	23.379	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	ALA	0	0.002	0.019	23.556	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	ALA	0	0.009	0.007	25.466	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	LEU	0	-0.012	-0.016	20.132	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.032	0.007	20.643	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	294	MET	0	-0.007	0.010	21.728	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.123	-0.073	21.714	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	VAL	0	-0.006	-0.004	17.433	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	GLY	0	0.006	0.007	20.122	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	298	ALA	0	-0.009	0.001	21.912	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	THR	0	-0.004	-0.018	23.292	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	LEU	0	0.022	-0.001	26.791	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.845	-0.913	28.362	0.022	0.022	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.022	0.021	23.371	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.026	0.001	24.964	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.873	0.935	26.460	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.000	-0.005	26.209	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.010	0.004	23.943	0.003	0.003	0.000	0.000	0.000	0.000
299	A	307	LEU	0	-0.030	-0.027	24.704	0.002	0.002	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.007	0.008	27.626	0.001	0.001	0.000	0.000	0.000	0.000
301	A	309	ASN	0	-0.057	-0.022	23.431	0.004	0.004	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.019	0.031	24.270	0.003	0.003	0.000	0.000	0.000	0.000
303	A	311	LYS	1	0.863	0.911	26.198	-0.044	-0.044	0.000	0.000	0.000	0.000
304	A	312	ALA	0	0.041	0.035	26.696	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	VAL	0	0.004	-0.004	25.824	0.002	0.002	0.000	0.000	0.000	0.000
306	A	314	PRO	0	0.020	-0.003	28.482	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.003	0.017	31.482	0.000	0.000	0.000	0.000	0.000	0.000
308	A	316	ARG	1	0.819	0.906	28.538	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	317	LEU	0	0.013	-0.004	32.529	0.001	0.001	0.000	0.000	0.000	0.000
310	A	318	PHE	0	-0.009	0.003	29.920	0.001	0.001	0.000	0.000	0.000	0.000
311	A	319	PRO	0	0.027	0.014	32.869	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ILE	0	-0.052	-0.034	35.144	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	GLN	0	-0.001	-0.011	37.822	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.050	-0.024	40.168	0.001	0.001	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.028	0.016	42.972	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	GLU	-1	-0.906	-0.960	44.454	0.021	0.021	0.000	0.000	0.000	0.000
317	A	325	ASN	0	-0.066	-0.033	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	GLN	0	-0.036	-0.023	45.262	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.038	0.031	38.987	0.001	0.001	0.000	0.000	0.000	0.000
320	A	328	LEU	0	-0.025	-0.010	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	329	LEU	0	0.002	0.001	37.689	0.001	0.001	0.000	0.000	0.000	0.000
322	A	330	ASP	-1	-0.713	-0.846	35.889	0.023	0.023	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.790	-0.894	35.712	0.021	0.021	0.000	0.000	0.000	0.000
324	A	332	SER	0	-0.032	-0.031	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	333	TYR	0	0.028	0.029	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.013	-0.010	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	335	ALA	0	0.003	0.012	37.618	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	ASN	0	0.039	0.049	38.523	0.000	0.000	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.128	0.054	42.135	0.001	0.001	0.000	0.000	0.000	0.000
330	A	338	GLY	0	-0.026	0.017	40.817	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.021	-0.043	37.726	0.001	0.001	0.000	0.000	0.000	0.000
332	A	340	MET	0	0.008	0.007	39.420	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	THR	0	0.018	-0.005	42.642	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	ALA	0	-0.034	-0.015	39.160	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	ALA	0	0.001	-0.002	40.210	0.000	0.000	0.000	0.000	0.000	0.000
336	A	344	VAL	0	0.009	0.003	41.326	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	GLN	0	-0.032	-0.017	42.705	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.027	-0.018	38.369	0.000	0.000	0.000	0.000	0.000	0.000
339	A	347	LEU	0	-0.046	-0.022	41.596	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	ALA	0	-0.007	-0.008	44.220	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	GLU	-1	-0.843	-0.901	41.667	0.015	0.015	0.000	0.000	0.000	0.000
342	A	350	MET	0	-0.045	-0.007	39.087	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	PRO	0	0.013	0.008	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.011	-0.001	46.901	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	TYR	0	0.007	0.006	49.695	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	ARG	1	0.811	0.887	47.586	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	355	VAL	0	-0.010	-0.019	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	LEU	0	0.037	0.023	45.043	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.026	-0.020	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	358	VAL	0	0.006	-0.004	45.217	0.001	0.001	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.036	0.003	45.424	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.781	-0.870	46.246	0.010	0.010	0.000	0.000	0.000	0.000
353	A	361	MET	0	-0.002	0.008	43.977	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ALA	0	-0.045	-0.024	41.396	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	363	GLU	-1	-0.832	-0.901	43.391	0.010	0.010	0.000	0.000	0.000	0.000
356	A	364	LEU	0	0.000	-0.006	44.162	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	GLY	0	-0.004	-0.006	47.896	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	ALA	0	0.020	-0.004	51.564	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.803	-0.893	49.830	0.008	0.008	0.000	0.000	0.000	0.000
360	A	368	SER	0	-0.017	-0.003	49.103	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.941	-0.955	50.622	0.007	0.007	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.054	0.025	53.335	0.000	0.000	0.000	0.000	0.000	0.000
363	A	371	CYS	0	-0.017	-0.023	48.013	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	HIS	0	-0.012	-0.026	48.315	0.001	0.001	0.000	0.000	0.000	0.000
365	A	373	VAL	0	0.000	0.000	50.807	0.000	0.000	0.000	0.000	0.000	0.000
366	A	374	GLN	0	0.016	0.014	49.890	0.001	0.001	0.000	0.000	0.000	0.000
367	A	375	VAL	0	-0.018	-0.009	46.676	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	GLY	0	0.017	0.009	49.339	0.000	0.000	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.922	-0.975	52.553	0.008	0.008	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.019	-0.007	48.610	0.000	0.000	0.000	0.000	0.000	0.000
371	A	379	ALA	0	-0.005	-0.015	50.027	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	LYS	1	0.830	0.905	51.091	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	381	ALA	0	-0.059	-0.025	52.404	0.000	0.000	0.000	0.000	0.000	0.000
374	A	382	ALA	0	-0.026	-0.010	49.271	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	GLY	0	-0.007	0.014	51.127	0.000	0.000	0.000	0.000	0.000	0.000
376	A	384	ILE	0	-0.049	-0.018	48.112	0.000	0.000	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.775	-0.859	51.799	0.012	0.012	0.000	0.000	0.000	0.000
378	A	386	ARG	1	0.790	0.874	52.463	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	387	VAL	0	0.052	0.022	50.287	0.000	0.000	0.000	0.000	0.000	0.000
380	A	388	LEU	0	0.000	0.008	50.340	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	SER	0	0.053	0.031	49.948	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.018	-0.003	49.556	0.000	0.000	0.000	0.000	0.000	0.000
383	A	391	GLY	0	0.006	0.023	49.757	0.000	0.000	0.000	0.000	0.000	0.000
384	A	392	LYS	1	0.876	0.901	51.437	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	393	GLN	0	0.008	0.010	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	394	SER	0	-0.010	-0.046	49.474	0.000	0.000	0.000	0.000	0.000	0.000
387	A	395	HIS	0	-0.049	-0.018	51.252	0.000	0.000	0.000	0.000	0.000	0.000
388	A	396	ALA	0	0.077	0.047	53.853	0.000	0.000	0.000	0.000	0.000	0.000
389	A	397	ILE	0	0.003	0.018	48.308	0.000	0.000	0.000	0.000	0.000	0.000
390	A	398	SER	0	0.015	0.002	52.561	0.000	0.000	0.000	0.000	0.000	0.000
391	A	399	THR	0	-0.014	-0.010	54.598	0.000	0.000	0.000	0.000	0.000	0.000
392	A	400	ALA	0	0.006	0.009	55.189	0.000	0.000	0.000	0.000	0.000	0.000
393	A	401	SER	0	-0.010	-0.017	53.630	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	GLY	0	-0.062	-0.023	55.520	0.000	0.000	0.000	0.000	0.000	0.000
395	A	403	VAL	0	-0.015	0.003	55.283	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	GLY	0	-0.017	0.000	55.315	0.000	0.000	0.000	0.000	0.000	0.000
397	A	405	GLU	-1	-0.777	-0.867	55.351	0.010	0.010	0.000	0.000	0.000	0.000
398	A	406	HIS	1	0.829	0.917	53.198	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	407	PHE	0	0.006	0.000	53.388	0.000	0.000	0.000	0.000	0.000	0.000
400	A	408	ALA	0	-0.006	-0.006	54.814	0.000	0.000	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.833	-0.894	52.533	0.011	0.011	0.000	0.000	0.000	0.000
402	A	410	LYS	1	0.868	0.909	44.298	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	411	THR	0	0.012	-0.008	50.040	0.001	0.001	0.000	0.000	0.000	0.000
404	A	412	ALA	0	-0.004	0.010	51.893	0.000	0.000	0.000	0.000	0.000	0.000
405	A	413	LEU	0	0.006	0.010	48.516	0.000	0.000	0.000	0.000	0.000	0.000
406	A	414	ILE	0	0.004	-0.006	47.051	0.000	0.000	0.000	0.000	0.000	0.000
407	A	415	THR	0	-0.044	-0.022	50.170	0.000	0.000	0.000	0.000	0.000	0.000
408	A	416	ARG	1	0.807	0.887	53.581	-0.011	-0.011	0.000	0.000	0.000	0.000
409	A	417	LEU	0	0.024	0.014	46.994	0.000	0.000	0.000	0.000	0.000	0.000
410	A	418	LYS	1	0.913	0.953	47.440	-0.016	-0.016	0.000	0.000	0.000	0.000
411	A	419	LEU	0	-0.022	-0.009	51.471	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	LEU	0	-0.016	-0.008	51.752	0.000	0.000	0.000	0.000	0.000	0.000
413	A	421	ILE	0	0.006	0.000	47.346	0.000	0.000	0.000	0.000	0.000	0.000
414	A	422	ALA	0	-0.030	-0.007	51.236	0.000	0.000	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.894	-0.914	54.230	0.011	0.011	0.000	0.000	0.000	0.000
416	A	424	GLN	0	-0.061	-0.042	52.884	0.000	0.000	0.000	0.000	0.000	0.000
417	A	425	GLN	0	-0.004	-0.006	51.777	0.001	0.001	0.000	0.000	0.000	0.000
418	A	426	VAL	0	-0.001	0.008	48.867	0.001	0.001	0.000	0.000	0.000	0.000
419	A	427	ILE	0	-0.046	-0.009	46.650	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	THR	0	0.047	0.021	43.003	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.028	-0.010	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	LEU	0	-0.007	0.000	40.391	0.001	0.001	0.000	0.000	0.000	0.000
423	A	431	VAL	0	-0.008	0.008	41.413	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	432	LYS	1	0.815	0.881	37.308	-0.017	-0.017	0.000	0.000	0.000	0.000
425	A	433	GLY	0	0.063	0.015	40.919	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	SER	0	-0.034	-0.022	40.444	0.001	0.001	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.744	0.805	35.119	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	436	SER	0	-0.023	-0.015	39.294	0.000	0.000	0.000	0.000	0.000	0.000
429	A	437	ALA	0	-0.029	0.001	42.692	0.000	0.000	0.000	0.000	0.000	0.000
430	A	438	ALA	0	0.007	0.004	40.756	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	MET	0	0.027	0.018	41.605	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	GLU	-1	-0.737	-0.834	37.707	0.019	0.019	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.869	-0.932	39.757	0.016	0.016	0.000	0.000	0.000	0.000
434	A	442	VAL	0	-0.001	-0.006	42.608	0.000	0.000	0.000	0.000	0.000	0.000
435	A	443	VAL	0	-0.030	-0.003	38.591	0.000	0.000	0.000	0.000	0.000	0.000
436	A	444	ARG	1	0.797	0.873	36.472	-0.025	-0.025	0.000	0.000	0.000	0.000
437	A	445	ALA	0	0.018	0.020	40.873	0.000	0.000	0.000	0.000	0.000	0.000
438	A	446	LEU	0	-0.039	-0.024	43.490	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	447	GLN	0	0.015	0.033	37.534	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)