FMO DATABASE

FMODB ID: 6Y11Z

Calculation Name: 1NI5-A-Xray372

Preferred Name: tRNA(Ile)-lysidine synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NI5

Chain ID: A

ChEMBL ID: CHEMBL3309031

UniProt ID: P52097

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	433
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6977192.095166
FMO2-HF: Nuclear repulsion	6809018.739776
FMO2-HF: Total energy	-168173.35539
FMO2-MP2: Total energy	-168668.316713

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-16.507	-14.716	7.563	-4.16	-5.195	0.022

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.032

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	2	THR	0	0.066	0.032	3.260	-3.703	-1.655	0.016	-0.965	-1.098	-0.001
4	A	3	LEU	0	0.000	0.002	2.540	-0.229	0.628	0.657	-0.509	-1.005	-0.002
5	A	4	THR	0	-0.038	-0.031	3.809	1.394	2.256	0.003	-0.415	-0.450	0.001
6	A	5	LEU	0	0.064	0.020	6.021	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.022	-0.001	7.263	0.164	0.164	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.842	0.885	8.157	-0.335	-0.335	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.091	-0.063	9.247	0.030	0.030	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.016	-0.005	12.332	0.034	0.034	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.079	0.052	13.042	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.043	-0.016	15.545	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.046	-0.028	17.480	0.016	0.016	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.974	0.988	18.226	0.047	0.047	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.010	0.017	20.584	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.008	0.002	16.425	0.014	0.014	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.029	0.024	19.719	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.000	-0.010	16.546	0.023	0.023	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.013	-0.010	19.508	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.023	-0.016	18.212	0.040	0.040	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.002	-0.003	20.728	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.078	0.012	21.126	0.010	0.010	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.063	0.038	19.951	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.009	0.007	14.009	0.012	0.012	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.799	-0.892	14.078	0.619	0.619	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.027	-0.029	14.439	0.032	0.032	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.033	-0.018	15.842	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.029	-0.011	9.994	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.011	-0.002	11.368	0.005	0.005	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.009	0.007	12.680	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	30	HIS	0	0.055	0.038	9.730	0.067	0.067	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.001	-0.034	7.373	-0.170	-0.170	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.019	-0.008	9.902	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.013	0.012	12.709	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.006	0.005	8.854	0.029	0.029	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.018	-0.025	10.086	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.872	0.913	11.401	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.092	-0.051	13.836	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.915	-0.942	10.982	-0.641	-0.641	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.119	-0.051	13.727	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.063	0.016	16.107	0.049	0.049	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.001	0.004	19.676	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.053	-0.011	16.476	0.021	0.021	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.001	0.009	19.551	0.009	0.009	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.024	-0.020	16.250	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.764	0.835	20.074	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.035	0.024	20.769	0.024	0.024	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.031	-0.013	22.265	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	48	HIS	0	0.009	0.009	24.368	0.014	0.014	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.015	-0.018	26.215	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	50	HIS	1	0.884	0.944	28.967	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.018	-0.019	27.832	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.004	0.005	32.848	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.014	-0.013	35.424	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.030	0.016	31.366	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.051	0.021	34.361	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.013	0.004	31.431	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.015	0.018	31.785	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.777	-0.887	31.624	0.133	0.133	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.024	0.023	31.561	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.011	-0.001	27.578	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.009	0.013	27.084	0.010	0.010	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.013	0.001	28.002	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	HIS	0	-0.023	0.002	21.562	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.067	-0.039	23.656	0.015	0.015	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.815	-0.923	24.266	0.119	0.119	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.061	-0.023	26.188	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.030	0.010	20.365	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.048	-0.008	21.344	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.014	0.014	22.628	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.052	-0.022	21.174	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.001	-0.003	16.451	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.024	-0.010	19.822	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.011	0.006	18.846	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.017	0.007	22.186	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.011	-0.011	23.851	0.012	0.012	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.001	0.003	25.947	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.016	-0.010	27.553	0.018	0.018	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.783	-0.857	30.028	0.108	0.108	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.851	0.897	31.757	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.001	0.011	33.320	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	GLN	0	-0.009	-0.008	35.065	0.009	0.009	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.018	-0.015	37.189	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.006	-0.005	37.362	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.041	-0.022	39.722	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.887	-0.932	42.278	0.105	0.105	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.001	0.018	41.362	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.033	-0.029	36.276	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.087	0.048	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.050	0.013	30.026	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.806	-0.896	26.801	0.291	0.291	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.031	-0.008	30.363	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.041	0.027	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.030	0.009	31.356	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.828	0.912	23.286	-0.300	-0.300	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.011	-0.006	29.423	0.004	0.004	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.059	0.034	31.849	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.872	0.938	25.499	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.040	0.018	22.264	0.011	0.011	0.000	0.000	0.000	0.000
100	A	99	GLN	0	-0.019	-0.021	28.570	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.003	0.003	29.921	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.003	0.004	24.294	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.012	-0.010	27.838	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.807	0.900	30.043	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.037	-0.029	28.930	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.020	0.012	24.641	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	LEU	0	0.012	0.004	27.137	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	PRO	0	0.016	0.001	27.964	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.016	0.001	26.855	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.799	-0.847	23.341	0.086	0.086	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.036	-0.010	19.246	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.001	0.020	20.824	0.008	0.008	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.005	-0.003	15.252	0.021	0.021	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.007	-0.023	17.318	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.015	0.001	14.632	0.058	0.058	0.000	0.000	0.000	0.000
116	A	115	GLN	0	-0.009	0.012	15.176	0.040	0.040	0.000	0.000	0.000	0.000
117	A	116	HIS	0	-0.041	-0.047	12.189	0.087	0.087	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.011	0.009	11.720	-0.141	-0.141	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.798	-0.901	13.925	0.655	0.655	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.768	-0.869	16.942	0.532	0.532	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.002	0.007	15.095	-0.132	-0.132	0.000	0.000	0.000	0.000
122	A	121	CYS	0	-0.060	-0.009	18.126	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.794	-0.913	19.943	0.397	0.397	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.051	-0.055	21.170	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.032	0.018	21.477	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.030	0.008	23.375	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.012	-0.011	25.875	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.044	-0.004	26.312	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.032	0.012	26.807	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.797	0.887	29.143	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.840	0.904	28.049	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.014	0.020	32.897	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.100	-0.039	28.909	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.086	0.030	30.095	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.075	0.018	26.591	0.011	0.011	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.022	0.020	25.755	0.019	0.019	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.091	-0.044	26.521	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.021	-0.006	24.818	0.020	0.020	0.000	0.000	0.000	0.000
139	A	138	SER	0	-0.007	-0.017	21.733	0.024	0.024	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.049	-0.018	19.913	0.034	0.034	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.042	-0.010	18.388	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.077	0.052	17.349	0.043	0.043	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.738	-0.827	10.797	0.686	0.686	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.011	-0.002	14.929	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.020	-0.002	17.882	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.830	-0.910	21.583	0.104	0.104	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.044	-0.048	24.743	0.018	0.018	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.011	-0.004	26.415	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.027	0.023	29.562	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.022	-0.014	25.031	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.903	0.937	18.937	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.017	-0.006	19.975	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.015	-0.006	14.531	0.009	0.009	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.867	0.927	14.762	-0.412	-0.412	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.033	0.007	10.342	0.122	0.122	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.031	0.010	8.606	0.347	0.347	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.047	0.001	10.420	0.130	0.130	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.003	-0.009	8.452	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.817	0.899	1.901	-16.259	-18.376	6.887	-2.234	-2.537	0.024
160	A	159	THR	0	0.017	-0.035	8.753	-0.491	-0.491	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.879	0.902	10.521	-0.435	-0.435	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.006	0.002	11.911	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.753	-0.849	5.775	3.524	3.524	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.015	0.015	8.308	0.139	0.139	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.003	0.003	10.444	-0.115	-0.115	0.000	0.000	0.000	0.000
166	A	165	GLN	0	-0.040	-0.016	7.976	0.141	0.141	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.018	-0.023	3.941	-0.015	0.126	0.000	-0.037	-0.105	0.000
168	A	167	ALA	0	0.025	-0.004	9.285	-0.239	-0.239	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.933	0.971	12.805	-0.605	-0.605	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.024	0.005	7.150	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.030	-0.026	7.202	-0.278	-0.278	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.874	-0.910	12.566	0.195	0.195	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.011	0.017	12.291	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.782	0.858	16.485	-0.231	-0.231	0.000	0.000	0.000	0.000
175	A	174	TRP	0	-0.053	-0.038	16.720	0.026	0.026	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.021	-0.001	20.594	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.782	-0.884	19.665	0.522	0.522	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.889	-0.929	23.351	0.212	0.212	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.872	-0.932	25.890	0.280	0.280	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.055	-0.020	26.965	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.016	-0.028	29.777	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	181	GLN	0	-0.007	-0.008	31.396	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.846	-0.925	31.180	0.182	0.182	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.840	-0.941	30.753	0.227	0.227	0.000	0.000	0.000	0.000
185	A	184	SER	0	-0.010	-0.005	32.067	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.080	-0.039	31.325	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.792	-0.892	29.883	0.218	0.218	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.846	0.921	22.788	-0.349	-0.349	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.000	0.001	25.792	0.042	0.042	0.000	0.000	0.000	0.000
190	A	189	PHE	0	0.049	0.039	27.493	0.011	0.011	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.060	-0.034	25.163	0.005	0.005	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.846	0.910	18.055	-0.509	-0.509	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.005	0.016	23.686	0.022	0.022	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.877	0.950	26.466	-0.242	-0.242	0.000	0.000	0.000	0.000
195	A	194	VAL	0	-0.014	-0.007	27.130	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.011	-0.003	20.696	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.022	0.016	22.901	0.014	0.014	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.024	0.000	23.884	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.018	-0.013	24.362	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.042	-0.018	17.169	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.030	0.032	22.331	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.813	0.898	25.050	-0.217	-0.217	0.000	0.000	0.000	0.000
203	A	202	TRP	0	0.027	0.018	22.202	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.073	0.035	18.516	0.035	0.035	0.000	0.000	0.000	0.000
205	A	204	HIS	0	-0.023	-0.018	15.618	0.041	0.041	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.047	0.021	17.185	0.026	0.026	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.053	0.017	16.354	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.835	-0.875	12.202	0.689	0.689	0.000	0.000	0.000	0.000
209	A	208	ALA	0	0.035	0.011	14.935	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.008	-0.003	17.919	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.007	-0.002	14.301	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.853	0.891	14.642	-0.518	-0.518	0.000	0.000	0.000	0.000
213	A	212	SER	0	-0.003	-0.004	16.723	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.005	0.005	18.136	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.021	-0.009	15.776	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.039	0.024	17.888	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	216	CYS	0	-0.111	-0.054	20.763	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.016	0.001	19.810	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	218	GLU	-1	-0.926	-0.950	19.958	0.125	0.125	0.000	0.000	0.000	0.000
220	A	219	GLN	0	0.020	0.011	21.770	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.816	-0.913	25.209	0.118	0.118	0.000	0.000	0.000	0.000
222	A	221	SER	0	-0.023	-0.015	23.018	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.045	0.020	25.174	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.059	-0.032	26.946	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.872	-0.938	27.138	0.100	0.100	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.987	-0.980	27.275	0.021	0.021	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.022	-0.019	29.726	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.056	-0.024	32.552	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.022	0.023	32.178	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.864	-0.936	34.089	0.016	0.016	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.825	-0.889	37.668	0.040	0.040	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.032	-0.019	33.623	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.007	-0.003	37.164	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	HIS	0	-0.022	0.002	38.767	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	CYS	0	-0.077	-0.048	41.062	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	GLN	0	0.003	-0.002	36.238	0.006	0.006	0.000	0.000	0.000	0.000
237	A	236	SER	0	-0.027	-0.027	41.205	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.033	0.000	42.020	0.003	0.003	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.023	-0.013	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	GLY	0	0.029	0.030	40.561	0.002	0.002	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.064	-0.014	41.423	0.004	0.004	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.016	0.006	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	GLN	0	0.029	0.004	43.520	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.013	-0.004	45.727	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	VAL	0	0.001	-0.007	47.848	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	PRO	0	0.000	-0.004	45.378	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	MET	0	0.028	0.012	41.275	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.045	-0.015	45.744	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.000	0.000	48.112	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	MET	0	-0.058	0.009	41.462	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	SER	0	0.055	0.023	41.745	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.800	-0.910	42.377	0.057	0.057	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.014	0.003	37.902	0.004	0.004	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.852	0.902	37.852	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.859	0.914	38.670	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.011	-0.004	37.944	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.002	0.002	34.258	0.006	0.006	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.072	0.039	34.802	0.004	0.004	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.018	-0.015	36.959	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.819	0.890	30.842	-0.128	-0.128	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.816	0.875	29.346	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	261	TRP	0	-0.038	-0.021	33.498	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.034	-0.027	35.910	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.032	-0.014	30.309	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.048	0.032	31.898	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.081	-0.040	33.629	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.051	-0.026	29.857	0.007	0.007	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.027	0.010	32.795	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.035	-0.021	32.817	0.010	0.010	0.000	0.000	0.000	0.000
270	A	269	MET	0	0.017	0.008	28.190	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.058	0.040	32.458	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.014	0.007	34.496	0.006	0.006	0.000	0.000	0.000	0.000
273	A	272	ARG	1	0.955	0.957	29.859	-0.154	-0.154	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.753	-0.865	37.357	0.081	0.081	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.013	0.003	39.270	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.037	-0.012	35.864	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.015	0.017	40.519	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.851	0.920	43.487	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	278	ILE	0	-0.006	0.004	40.769	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.058	0.016	44.465	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.008	-0.023	46.101	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.911	-0.959	48.472	0.060	0.060	0.000	0.000	0.000	0.000
283	A	282	VAL	0	-0.082	-0.030	47.528	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	ALA	0	0.011	0.008	46.849	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.004	0.000	48.989	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.008	0.022	51.922	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.861	0.900	54.029	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.745	-0.876	54.179	0.034	0.034	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.876	-0.921	56.446	0.030	0.030	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.036	-0.010	57.857	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.053	-0.021	55.732	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.021	0.028	52.160	0.002	0.002	0.000	0.000	0.000	0.000
293	A	292	CYS	0	-0.050	-0.053	49.577	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.028	0.038	44.101	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.838	0.903	45.770	-0.064	-0.064	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.001	-0.010	38.907	0.003	0.003	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.015	0.020	40.847	0.005	0.005	0.000	0.000	0.000	0.000
298	A	297	ALA	0	-0.009	-0.015	41.596	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	298	PHE	0	0.030	0.016	39.195	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.760	-0.847	43.034	0.059	0.059	0.000	0.000	0.000	0.000
301	A	300	ILE	0	0.034	0.028	40.672	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.884	0.926	45.113	-0.050	-0.050	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.822	0.910	47.976	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	303	TYR	0	-0.087	-0.065	50.353	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	304	GLN	0	0.012	0.016	51.250	0.001	0.001	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.003	-0.007	52.105	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	GLN	0	0.009	0.034	47.272	0.001	0.001	0.000	0.000	0.000	0.000
308	A	307	LEU	0	0.003	-0.005	43.959	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	TRP	0	-0.002	-0.018	44.875	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	309	TRP	0	0.061	0.019	38.123	0.003	0.003	0.000	0.000	0.000	0.000
311	A	310	ILE	0	-0.025	-0.014	42.864	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.971	0.988	42.218	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	312	SER	0	-0.071	-0.049	44.271	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.009	-0.006	47.046	0.001	0.001	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.049	-0.012	50.086	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	GLY	0	0.051	0.018	53.289	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.003	-0.004	56.179	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.022	-0.026	59.058	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	318	GLU	-1	-0.826	-0.878	62.253	0.031	0.031	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.070	-0.032	59.907	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	ILE	0	0.001	-0.011	63.429	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.026	0.028	61.481	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.004	-0.009	64.661	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	323	TRP	0	-0.012	-0.014	62.606	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	GLN	0	0.028	-0.004	67.208	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	325	THR	0	-0.019	-0.008	66.472	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	TRP	0	0.065	0.024	66.122	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.026	0.009	66.144	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	GLN	0	-0.054	-0.036	62.652	0.000	0.000	0.000	0.000	0.000	0.000
330	A	329	PRO	0	0.012	-0.002	58.431	0.000	0.000	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.030	0.006	59.953	0.000	0.000	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.886	-0.954	52.958	0.040	0.040	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.049	-0.023	55.332	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	333	PRO	0	0.011	0.003	55.426	0.002	0.002	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.018	-0.025	52.939	0.000	0.000	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.024	0.019	50.256	0.002	0.002	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.037	-0.013	50.297	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.001	0.010	51.668	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	338	SER	0	0.032	0.029	52.478	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	339	VAL	0	-0.044	-0.028	55.482	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	340	GLN	0	0.004	-0.027	57.714	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.012	0.009	61.084	0.000	0.000	0.000	0.000	0.000	0.000
343	A	342	ASN	0	0.016	0.031	58.952	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	ALA	0	0.044	0.011	63.469	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.025	0.016	65.305	0.000	0.000	0.000	0.000	0.000	0.000
346	A	345	GLY	0	-0.022	0.002	65.064	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ASP	-1	-0.895	-0.941	66.334	0.011	0.011	0.000	0.000	0.000	0.000
348	A	347	ILE	0	-0.068	-0.026	64.764	0.000	0.000	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.922	0.964	69.172	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	349	PRO	0	0.019	0.012	70.848	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	PRO	0	-0.026	0.006	70.073	0.000	0.000	0.000	0.000	0.000	0.000
352	A	351	ARG	1	0.771	0.838	72.979	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	352	ALA	0	-0.019	-0.025	75.289	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	ASP	-1	-0.824	-0.876	76.627	0.015	0.015	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.800	-0.886	74.491	0.016	0.016	0.000	0.000	0.000	0.000
356	A	355	ALA	0	0.013	-0.003	73.801	0.000	0.000	0.000	0.000	0.000	0.000
357	A	356	VAL	0	-0.005	0.015	67.948	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	SER	0	-0.038	-0.015	67.469	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.010	0.008	61.313	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.785	0.872	64.058	-0.023	-0.023	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.031	0.014	58.001	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.818	0.885	62.421	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.048	0.025	65.441	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.008	0.009	68.692	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	GLY	0	0.028	0.016	71.809	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	365	LEU	0	-0.075	-0.051	73.225	0.001	0.001	0.000	0.000	0.000	0.000
367	A	366	LEU	0	0.060	0.036	68.942	0.000	0.000	0.000	0.000	0.000	0.000
368	A	367	HIS	0	0.062	0.031	71.846	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.004	0.001	66.360	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	VAL	0	0.064	0.049	68.168	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	370	GLY	0	0.041	0.026	68.019	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	ARG	1	0.840	0.908	66.082	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	372	ASN	0	0.070	0.040	70.924	0.001	0.001	0.000	0.000	0.000	0.000
374	A	373	GLY	0	0.004	-0.004	73.747	0.000	0.000	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.028	0.028	73.600	0.000	0.000	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.835	0.920	67.038	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	376	LYS	1	0.976	0.973	69.463	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.097	0.046	63.977	0.000	0.000	0.000	0.000	0.000	0.000
379	A	378	LYS	1	0.922	0.967	62.553	-0.028	-0.028	0.000	0.000	0.000	0.000
380	A	379	LYS	1	0.819	0.915	63.682	-0.019	-0.019	0.000	0.000	0.000	0.000
381	A	380	ILE	0	0.065	0.036	63.986	0.000	0.000	0.000	0.000	0.000	0.000
382	A	381	TRP	0	0.045	0.001	60.091	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	382	GLN	0	-0.023	-0.007	59.900	0.001	0.001	0.000	0.000	0.000	0.000
384	A	383	GLU	-1	-0.866	-0.937	60.795	0.018	0.018	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.011	-0.002	60.318	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.024	0.022	57.203	0.000	0.000	0.000	0.000	0.000	0.000
387	A	386	VAL	0	0.048	0.046	55.729	0.002	0.002	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.058	0.025	51.502	0.000	0.000	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.020	-0.017	53.718	0.000	0.000	0.000	0.000	0.000	0.000
390	A	389	TRP	0	0.053	0.021	48.983	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	390	LEU	0	0.039	0.023	50.970	0.001	0.001	0.000	0.000	0.000	0.000
392	A	391	ARG	1	0.809	0.915	54.804	-0.033	-0.033	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.833	-0.914	57.191	0.038	0.038	0.000	0.000	0.000	0.000
394	A	393	THR	0	-0.014	-0.012	54.019	0.000	0.000	0.000	0.000	0.000	0.000
395	A	394	THR	0	-0.033	-0.021	56.074	0.000	0.000	0.000	0.000	0.000	0.000
396	A	395	PRO	0	-0.020	-0.004	56.646	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.024	-0.006	59.861	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.020	0.014	63.529	0.001	0.001	0.000	0.000	0.000	0.000
399	A	398	PHE	0	-0.010	-0.016	65.878	0.000	0.000	0.000	0.000	0.000	0.000
400	A	399	TYR	0	-0.008	-0.021	69.095	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	GLY	0	0.034	0.015	72.524	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.844	-0.907	72.763	0.024	0.024	0.000	0.000	0.000	0.000
403	A	402	THR	0	-0.031	-0.008	73.241	0.000	0.000	0.000	0.000	0.000	0.000
404	A	403	LEU	0	-0.024	-0.006	66.562	0.000	0.000	0.000	0.000	0.000	0.000
405	A	404	ILE	0	-0.003	0.028	68.338	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.007	-0.007	64.673	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.018	0.002	61.505	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ALA	0	0.027	0.007	58.260	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	408	GLY	0	0.012	0.008	57.219	0.001	0.001	0.000	0.000	0.000	0.000
410	A	409	VAL	0	-0.078	-0.029	57.579	0.000	0.000	0.000	0.000	0.000	0.000
411	A	410	PHE	0	-0.006	-0.021	60.023	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	411	VAL	0	0.066	0.040	63.874	0.001	0.001	0.000	0.000	0.000	0.000
413	A	412	THR	0	-0.035	-0.052	67.124	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.053	-0.056	70.373	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	414	GLU	-1	-0.858	-0.911	73.728	0.016	0.016	0.000	0.000	0.000	0.000
416	A	415	GLY	0	-0.014	-0.008	71.094	0.000	0.000	0.000	0.000	0.000	0.000
417	A	416	VAL	0	-0.010	-0.001	71.119	0.000	0.000	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.038	-0.015	71.482	0.000	0.000	0.000	0.000	0.000	0.000
419	A	418	GLU	-1	-0.947	-0.978	73.296	0.011	0.011	0.000	0.000	0.000	0.000
420	A	419	GLY	0	-0.009	-0.002	75.800	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.942	-0.966	73.092	0.008	0.008	0.000	0.000	0.000	0.000
422	A	421	ASN	0	-0.039	-0.012	71.314	0.000	0.000	0.000	0.000	0.000	0.000
423	A	422	GLY	0	0.061	0.010	69.784	0.000	0.000	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.060	-0.018	66.610	0.000	0.000	0.000	0.000	0.000	0.000
425	A	424	SER	0	-0.003	-0.021	61.853	0.000	0.000	0.000	0.000	0.000	0.000
426	A	425	PHE	0	-0.038	-0.021	62.187	0.001	0.001	0.000	0.000	0.000	0.000
427	A	426	VAL	0	-0.012	-0.004	56.611	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	TRP	0	-0.002	-0.027	53.580	0.000	0.000	0.000	0.000	0.000	0.000
429	A	428	GLN	0	-0.021	0.003	52.000	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.893	0.945	48.656	-0.033	-0.033	0.000	0.000	0.000	0.000
431	A	430	THR	0	0.070	0.036	46.071	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	431	LEU	0	0.014	0.016	39.782	0.001	0.001	0.000	0.000	0.000	0.000
433	A	432	SER	0	-0.043	-0.020	40.342	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)