FMO DATABASE

FMODB ID: 2GV4R

Calculation Name: 1NTH-A-Xray549

Preferred Name:

Target Type:

Ligand Name: pyrrolysine

Ligand 3-letter code: PYL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NTH

Chain ID: A

ChEMBL ID:

UniProt ID: O30642

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	457
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8801611.265643
FMO2-HF: Nuclear repulsion	8620359.350679
FMO2-HF: Total energy	-181251.914964
FMO2-MP2: Total energy	-181761.379256

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-293.982	-289.573	13.94	-10.013	-8.336	-0.124

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.757 / q_NPA : 0.869

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	4	ARG	1	0.917	0.952	2.658	19.209	22.865	0.765	-2.275	-2.147	-0.022
4	A	5	LYS	1	0.735	0.836	5.054	27.012	27.125	-0.001	-0.003	-0.109	0.000
88	A	89	ASP	-1	-0.842	-0.924	1.798	-122.062	-121.528	13.177	-7.728	-5.983	-0.102
89	A	90	GLU	-1	-0.808	-0.874	4.754	-32.355	-32.249	-0.001	-0.007	-0.097	0.000
5	A	6	SER	0	0.034	0.006	6.824	-1.808	-1.808	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.026	-0.003	8.492	1.622	1.622	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.771	-0.876	11.007	-18.753	-18.753	0.000	0.000	0.000	0.000
8	A	9	CYS	0	0.062	0.025	14.706	-0.210	-0.210	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.041	-0.015	16.203	0.749	0.749	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.812	-0.907	11.771	-25.045	-25.045	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.021	0.000	14.729	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.053	0.032	17.376	0.860	0.860	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.932	-0.973	16.217	-17.313	-17.313	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.757	0.839	10.016	28.734	28.734	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.037	0.025	17.626	0.537	0.537	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.861	0.937	20.992	13.913	13.913	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.063	-0.035	18.110	0.617	0.617	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.025	0.032	18.960	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.900	-0.944	19.707	-13.870	-13.870	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.896	0.960	21.605	11.295	11.295	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.032	0.001	24.830	0.069	0.069	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.047	-0.035	26.835	0.205	0.205	0.000	0.000	0.000	0.000
23	A	24	GLN	0	0.088	0.047	28.788	-0.535	-0.535	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.844	-0.920	30.202	-9.472	-9.472	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.844	-0.909	28.069	-10.770	-10.770	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.066	-0.044	20.465	-0.408	-0.408	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.785	-0.890	27.296	-10.938	-10.938	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.027	-0.022	29.958	0.159	0.159	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.054	-0.019	27.754	0.198	0.198	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.868	0.922	22.754	13.402	13.402	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.053	0.028	23.533	-0.435	-0.435	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.008	0.019	25.868	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.068	-0.033	26.581	0.099	0.099	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.899	0.947	19.674	15.312	15.312	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.075	0.024	23.959	-0.216	-0.216	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.026	-0.008	25.685	0.171	0.171	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.901	-0.935	22.187	-14.023	-14.023	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.017	-0.007	19.867	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.843	0.922	23.909	9.863	9.863	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.042	-0.017	27.245	0.425	0.425	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.767	0.872	18.430	16.431	16.431	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.016	-0.032	18.269	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.004	0.012	25.121	0.230	0.230	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.041	-0.041	25.261	0.161	0.161	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.873	-0.954	29.407	-8.730	-8.730	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.046	0.007	28.616	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.879	0.944	33.813	9.348	9.348	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.019	-0.005	37.383	0.230	0.230	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.822	-0.873	34.798	-8.833	-8.833	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.017	-0.012	35.607	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.006	-0.011	32.678	-0.302	-0.302	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.011	0.011	29.354	0.243	0.243	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.051	-0.066	32.369	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.911	-0.945	30.581	-10.268	-10.268	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.935	0.939	24.304	12.024	12.024	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.919	-0.951	26.178	-11.827	-11.827	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.104	-0.034	26.011	-0.606	-0.606	0.000	0.000	0.000	0.000
58	A	59	MET	0	0.016	0.021	25.471	-0.201	-0.201	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.828	-0.911	20.250	-15.539	-15.539	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.775	0.888	21.312	10.665	10.665	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.003	0.012	22.405	-0.415	-0.415	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.022	0.011	15.787	-0.402	-0.402	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.797	0.899	17.470	15.091	15.091	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.027	0.014	17.892	-0.761	-0.761	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.033	0.006	19.773	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.009	0.000	10.096	-0.176	-0.176	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.788	-0.872	15.335	-17.996	-17.996	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.031	-0.007	16.371	-0.178	-0.178	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.033	-0.015	14.825	0.096	0.096	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.036	-0.011	10.160	-0.701	-0.701	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.959	-0.978	13.968	-20.122	-20.122	0.000	0.000	0.000	0.000
72	A	73	CYS	0	-0.059	-0.009	16.476	0.620	0.620	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.005	0.007	16.466	-0.183	-0.183	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.027	-0.025	17.302	0.886	0.886	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.038	-0.025	20.187	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.017	-0.009	22.772	0.326	0.326	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.012	-0.039	24.463	0.365	0.365	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.854	-0.919	28.276	-10.852	-10.852	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.076	-0.059	24.361	0.296	0.296	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.064	-0.030	27.483	0.292	0.292	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.848	0.919	22.368	13.620	13.620	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.002	0.016	18.655	0.027	0.027	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.038	-0.007	16.246	-0.702	-0.702	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.892	0.941	13.425	19.009	19.009	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.018	-0.003	10.964	-0.749	-0.749	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.033	-0.030	5.883	-2.400	-2.400	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.832	-0.925	6.911	-31.391	-31.391	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.014	0.020	7.313	3.027	3.027	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.009	-0.011	7.033	2.930	2.930	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.875	-0.918	6.660	-28.423	-28.423	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.004	0.005	8.483	2.288	2.288	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.001	-0.002	11.723	1.729	1.729	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.048	-0.029	8.884	2.740	2.740	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.110	-0.048	9.535	2.393	2.393	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.010	0.023	13.581	0.702	0.702	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.008	-0.002	17.000	0.086	0.086	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.883	0.927	17.560	16.284	16.284	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.839	-0.904	22.230	-10.204	-10.204	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.009	-0.009	24.881	-0.292	-0.292	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.030	-0.008	27.432	0.301	0.301	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.012	0.023	30.408	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.062	0.026	33.110	0.255	0.255	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.093	-0.052	35.328	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.010	-0.005	37.912	0.177	0.177	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.928	0.955	40.057	6.731	6.731	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.858	-0.934	41.316	-7.058	-7.058	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.028	0.014	35.950	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.018	0.007	34.654	0.098	0.098	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.050	-0.034	32.147	-0.371	-0.371	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.043	0.030	28.518	0.191	0.191	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.815	0.872	27.701	9.602	9.602	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.868	0.924	22.219	13.345	13.345	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.704	0.860	27.071	9.634	9.634	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.034	-0.044	27.851	-0.353	-0.353	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.029	0.002	28.718	0.255	0.255	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.007	0.003	31.293	0.117	0.117	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.867	-0.896	31.891	-9.258	-9.258	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.889	0.923	34.483	8.018	8.018	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.035	-0.006	34.377	0.241	0.241	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.902	0.949	36.256	7.491	7.491	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.012	0.006	34.185	-0.143	-0.143	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.026	-0.016	33.509	0.263	0.263	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.002	-0.004	35.824	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.034	0.017	33.399	0.033	0.033	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.061	0.021	37.828	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.011	-0.040	41.312	0.048	0.048	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.005	0.005	42.127	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.030	-0.002	37.469	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.086	0.041	38.990	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.009	-0.014	39.792	0.095	0.095	0.000	0.000	0.000	0.000
133	A	134	PRO	0	-0.068	-0.013	43.393	0.020	0.020	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.013	-0.002	46.002	0.144	0.144	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.027	-0.031	48.414	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.791	-0.875	50.423	-6.212	-6.212	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.931	-0.969	51.456	-5.787	-5.787	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.007	0.000	51.991	0.060	0.060	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.003	0.019	43.745	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.032	-0.009	48.315	-0.101	-0.101	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.008	-0.005	49.716	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.063	0.038	47.461	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.063	0.026	43.350	-0.215	-0.215	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.034	-0.011	46.588	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.064	-0.048	49.087	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	TYR	0	0.060	0.043	44.301	0.038	0.038	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.014	0.008	45.157	-0.056	-0.056	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.027	-0.018	46.141	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.828	-0.861	46.524	-6.266	-6.266	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.925	0.940	46.072	6.109	6.109	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.831	-0.906	44.460	-7.150	-7.150	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.021	0.013	41.449	-0.172	-0.172	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.854	-0.904	38.044	-7.922	-7.922	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.048	-0.033	35.383	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.007	-0.009	38.560	0.114	0.114	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.011	0.007	36.408	-0.250	-0.250	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.020	-0.037	38.147	0.286	0.286	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.030	0.025	40.054	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.002	-0.001	40.842	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.071	-0.038	43.064	0.173	0.173	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.017	-0.031	45.869	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.104	-0.084	48.280	0.051	0.051	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.040	0.018	46.359	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.861	0.917	49.216	6.168	6.168	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.010	0.012	52.568	0.097	0.097	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.854	0.926	50.754	5.924	5.924	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.069	0.035	48.118	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.019	0.012	43.344	0.040	0.040	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.028	-0.008	43.404	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.058	0.041	39.071	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.936	0.964	35.348	8.985	8.985	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.021	-0.016	40.451	0.222	0.222	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.006	-0.016	42.777	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.004	-0.006	44.612	0.071	0.071	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.720	-0.802	38.307	-8.378	-8.378	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.037	0.013	38.973	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.073	-0.031	40.895	0.008	0.008	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.038	0.021	42.801	0.040	0.040	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.054	0.041	37.557	0.016	0.016	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.850	0.915	37.938	8.050	8.050	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.087	-0.067	40.746	0.112	0.112	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.692	-0.807	38.719	-8.021	-8.021	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.074	0.029	37.993	0.064	0.064	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.847	0.933	40.871	7.342	7.342	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.014	-0.003	43.717	0.157	0.157	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.016	0.023	41.552	0.137	0.137	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.870	0.920	36.913	8.271	8.271	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.075	-0.040	43.783	0.210	0.210	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.002	-0.001	46.782	0.126	0.126	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.002	-0.005	43.727	0.045	0.045	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.012	-0.007	46.105	0.077	0.077	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.079	-0.043	48.104	0.117	0.117	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.004	0.008	48.110	0.124	0.124	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.036	-0.016	49.782	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.769	0.879	42.608	7.114	7.114	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.015	-0.031	44.587	-0.120	-0.120	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.026	0.003	41.353	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.037	-0.012	39.422	-0.165	-0.165	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.040	0.026	36.019	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.068	-0.044	35.901	0.137	0.137	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.851	0.938	32.294	9.167	9.167	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.022	0.026	33.334	0.317	0.317	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.021	-0.016	32.558	-0.291	-0.291	0.000	0.000	0.000	0.000
204	A	205	GLU	0	-0.040	-0.071	34.606	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.073	-0.058	37.592	0.146	0.146	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.111	-0.058	35.933	0.197	0.197	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.023	0.008	35.762	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.084	-0.070	34.562	-0.277	-0.277	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.042	0.016	30.444	0.028	0.028	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.050	-0.027	32.090	0.203	0.203	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.001	-0.003	34.670	0.131	0.131	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.105	0.065	31.802	0.356	0.356	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.015	0.012	29.261	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.123	-0.064	32.190	0.213	0.213	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.078	0.040	34.478	0.275	0.275	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.756	-0.833	31.352	-9.453	-9.453	0.000	0.000	0.000	0.000
217	A	218	CYS	0	-0.154	-0.086	34.945	0.269	0.269	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.055	0.026	38.081	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.016	0.004	40.395	0.167	0.167	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.006	0.005	39.433	0.121	0.121	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.019	0.008	32.722	0.060	0.060	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.006	-0.014	33.567	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	CYS	0	0.023	0.027	28.610	0.077	0.077	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.017	-0.010	29.488	-0.233	-0.233	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.722	-0.847	31.854	-8.441	-8.441	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.003	0.006	29.639	-0.396	-0.396	0.000	0.000	0.000	0.000
227	A	228	HIS	1	0.798	0.869	27.930	10.434	10.434	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.720	-0.813	27.829	-10.033	-10.033	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.036	-0.009	24.248	0.053	0.053	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.004	-0.025	27.056	-0.210	-0.210	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.092	-0.066	22.049	-0.545	-0.545	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.011	-0.010	26.152	0.484	0.484	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.074	-0.040	27.011	-0.326	-0.326	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.741	-0.878	26.691	-10.838	-10.838	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.028	0.022	20.255	-0.145	-0.145	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.737	0.856	23.108	10.646	10.646	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.038	0.023	22.266	0.077	0.077	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.779	-0.875	25.346	-11.141	-11.141	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.001	-0.039	24.215	-0.398	-0.398	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.875	-0.927	26.728	-9.955	-9.955	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.059	0.022	26.427	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.022	-0.010	20.734	-0.292	-0.292	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.069	-0.041	23.268	-0.304	-0.304	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.033	-0.013	25.783	0.130	0.130	0.000	0.000	0.000	0.000
245	A	246	ILE	0	0.010	0.022	20.295	0.043	0.043	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.026	-0.024	21.784	-0.186	-0.186	0.000	0.000	0.000	0.000
247	A	248	HIS	0	-0.063	-0.025	22.781	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.007	-0.024	24.534	0.232	0.232	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.865	0.931	16.306	16.628	16.628	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.043	-0.009	22.211	-0.086	-0.086	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.056	-0.037	24.247	0.225	0.225	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.092	-0.038	23.865	0.183	0.183	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.823	-0.935	24.935	-10.300	-10.300	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.035	-0.012	24.785	-0.507	-0.507	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.039	-0.001	21.606	0.415	0.415	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.032	-0.004	24.838	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.736	-0.836	23.090	-13.466	-13.466	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.761	-0.853	25.243	-9.874	-9.874	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.009	-0.009	25.532	-0.478	-0.478	0.000	0.000	0.000	0.000
260	A	261	MET	0	0.013	0.029	27.692	0.011	0.011	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.007	0.016	28.089	0.242	0.242	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.011	-0.012	30.131	0.366	0.366	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.009	0.005	33.087	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.006	-0.018	34.667	0.307	0.307	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.011	-0.007	34.090	0.201	0.201	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.036	-0.031	30.236	0.110	0.110	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.033	0.027	28.661	-0.213	-0.213	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.012	0.003	29.785	-0.063	-0.063	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.015	0.003	32.823	0.214	0.214	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.040	0.029	32.303	-0.220	-0.220	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.788	-0.880	29.191	-9.943	-9.943	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.818	-0.912	27.815	-10.481	-10.481	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.001	-0.030	27.282	-0.442	-0.442	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.024	-0.024	26.611	-0.179	-0.179	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.021	-0.006	22.339	-0.457	-0.457	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.022	-0.015	22.707	-0.689	-0.689	0.000	0.000	0.000	0.000
277	A	278	ASP	0	0.006	-0.040	23.424	-0.554	-0.554	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.005	0.014	19.933	-0.273	-0.273	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.003	0.007	18.971	-0.699	-0.699	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.022	-0.035	19.170	-0.788	-0.788	0.000	0.000	0.000	0.000
281	A	282	HIS	0	0.029	0.025	21.210	0.079	0.079	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.013	-0.005	14.865	-0.474	-0.474	0.000	0.000	0.000	0.000
283	A	284	ASN	0	0.005	-0.030	16.483	-1.874	-1.874	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.019	0.030	17.946	-0.291	-0.291	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.003	-0.002	15.471	0.059	0.059	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.033	-0.007	11.496	-0.862	-0.862	0.000	0.000	0.000	0.000
287	A	288	MET	0	-0.077	-0.014	14.916	-0.289	-0.289	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.033	-0.064	17.426	0.146	0.146	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.065	-0.020	16.290	0.560	0.560	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.021	0.006	18.034	0.426	0.426	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.023	-0.013	20.392	-0.361	-0.361	0.000	0.000	0.000	0.000
292	A	293	TRP	0	-0.030	-0.031	22.777	0.139	0.139	0.000	0.000	0.000	0.000
293	A	294	HIS	0	-0.047	-0.028	22.870	0.093	0.093	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.060	-0.027	24.895	0.314	0.314	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.668	-0.803	27.721	-11.031	-11.031	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.048	-0.003	28.962	0.358	0.358	0.000	0.000	0.000	0.000
297	A	298	PRO	0	-0.051	-0.003	30.454	0.136	0.136	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.013	0.004	32.683	0.363	0.363	0.000	0.000	0.000	0.000
299	A	300	HIS	0	-0.031	-0.023	35.815	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.004	0.008	37.302	0.216	0.216	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.873	0.953	39.247	6.999	6.999	0.000	0.000	0.000	0.000
302	A	303	TRP	0	-0.008	-0.026	42.266	0.296	0.296	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.026	0.024	40.461	0.161	0.161	0.000	0.000	0.000	0.000
304	A	305	SER	0	-0.004	-0.025	40.448	0.047	0.047	0.000	0.000	0.000	0.000
305	A	306	THR	0	0.034	0.001	35.787	-0.053	-0.053	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.020	-0.013	37.318	-0.161	-0.161	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.056	-0.028	39.510	0.174	0.174	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.809	0.867	39.285	7.111	7.111	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.770	-0.887	37.049	-8.077	-8.077	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.012	-0.014	34.948	-0.233	-0.233	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.013	0.023	34.381	-0.267	-0.267	0.000	0.000	0.000	0.000
312	A	313	MET	0	-0.043	-0.010	34.564	-0.109	-0.109	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.034	-0.007	29.731	-0.258	-0.258	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.017	0.008	29.886	-0.387	-0.387	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.033	0.011	30.143	-0.262	-0.262	0.000	0.000	0.000	0.000
316	A	317	TRP	0	0.006	-0.020	28.672	-0.441	-0.441	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.017	0.005	25.873	-0.472	-0.472	0.000	0.000	0.000	0.000
318	A	319	CYS	0	-0.015	0.000	25.330	-0.500	-0.500	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.058	0.041	26.206	-0.314	-0.314	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.049	-0.037	22.320	-0.269	-0.269	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.021	-0.012	20.410	-0.700	-0.700	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.011	-0.005	21.780	-0.414	-0.414	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.892	-0.924	23.395	-12.151	-12.151	0.000	0.000	0.000	0.000
324	A	325	PHE	0	-0.054	-0.034	18.696	-0.217	-0.217	0.000	0.000	0.000	0.000
325	A	326	THR	0	-0.048	-0.030	17.020	-1.195	-1.195	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.846	-0.908	18.450	-13.889	-13.889	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.028	-0.018	17.421	0.041	0.041	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.008	0.020	20.803	0.597	0.597	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.046	-0.034	24.262	-0.141	-0.141	0.000	0.000	0.000	0.000
330	A	331	GLY	0	0.037	-0.002	26.553	0.370	0.370	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.084	-0.048	29.553	-0.333	-0.333	0.000	0.000	0.000	0.000
332	A	333	GLN	0	0.007	-0.009	31.630	0.511	0.511	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.051	-0.043	34.949	0.176	0.176	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.014	-0.006	36.447	0.255	0.255	0.000	0.000	0.000	0.000
335	A	336	PRO	0	0.007	0.021	40.851	0.015	0.015	0.000	0.000	0.000	0.000
336	A	337	CYS	0	-0.068	-0.054	44.128	0.019	0.019	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.025	-0.009	46.417	0.117	0.117	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.032	0.014	48.246	-0.131	-0.131	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.012	0.008	49.484	0.046	0.046	0.000	0.000	0.000	0.000
340	A	341	CYS	0	-0.049	-0.027	51.539	0.113	0.113	0.000	0.000	0.000	0.000
341	A	342	THR	0	-0.047	-0.029	51.952	0.095	0.095	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.764	-0.877	52.262	-5.890	-5.890	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.023	0.000	48.445	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	345	CYS	0	-0.023	0.018	47.762	-0.181	-0.181	0.000	0.000	0.000	0.000
345	A	346	LEU	0	0.048	0.030	46.713	-0.159	-0.159	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.006	0.015	46.827	-0.128	-0.128	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.751	-0.860	44.348	-7.118	-7.118	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.038	0.010	42.318	-0.196	-0.196	0.000	0.000	0.000	0.000
349	A	350	SER	0	-0.019	-0.030	42.025	-0.136	-0.136	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.037	0.014	42.234	-0.119	-0.119	0.000	0.000	0.000	0.000
351	A	352	GLN	0	0.026	0.023	35.641	0.023	0.023	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.007	-0.008	37.630	-0.251	-0.251	0.000	0.000	0.000	0.000
353	A	354	ILE	0	0.008	0.011	38.357	-0.161	-0.161	0.000	0.000	0.000	0.000
354	A	355	THR	0	0.006	-0.015	34.629	-0.164	-0.164	0.000	0.000	0.000	0.000
355	A	356	ASP	-1	-0.738	-0.829	33.484	-9.529	-9.529	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.030	-0.025	33.383	-0.265	-0.265	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.010	0.008	34.704	-0.144	-0.144	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.027	-0.033	30.697	-0.221	-0.221	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.051	0.033	29.685	-0.368	-0.368	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.815	0.919	27.182	10.618	10.618	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.740	-0.855	26.999	-11.088	-11.088	0.000	0.000	0.000	0.000
362	A	363	ILE	0	-0.054	-0.023	29.831	0.347	0.347	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.025	-0.005	32.625	-0.142	-0.142	0.000	0.000	0.000	0.000
364	A	365	SER	0	-0.014	-0.022	34.080	0.210	0.210	0.000	0.000	0.000	0.000
365	A	366	GLY	0	0.042	0.010	36.128	-0.038	-0.038	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.031	-0.019	39.657	0.073	0.073	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.027	0.029	40.620	0.178	0.178	0.000	0.000	0.000	0.000
368	A	369	SER	0	-0.051	-0.074	42.468	-0.035	-0.035	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.029	-0.022	45.778	0.029	0.029	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.838	0.921	43.343	7.087	7.087	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.080	0.053	42.706	-0.145	-0.145	0.000	0.000	0.000	0.000
372	A	373	VAL	0	-0.068	-0.032	43.670	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	374	VAL	0	-0.058	-0.029	45.852	0.164	0.164	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.009	-0.004	48.943	-0.076	-0.076	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.739	-0.838	49.542	-6.077	-6.077	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.792	0.907	49.692	6.075	6.075	0.000	0.000	0.000	0.000
377	A	378	THR	0	0.003	-0.002	44.803	-0.124	-0.124	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.060	-0.064	47.874	0.137	0.137	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.066	0.036	46.970	-0.126	-0.126	0.000	0.000	0.000	0.000
380	A	381	MET	0	-0.013	-0.002	47.657	-0.061	-0.061	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.707	-0.784	45.732	-6.642	-6.642	0.000	0.000	0.000	0.000
382	A	383	ALA	0	0.020	0.012	43.360	-0.118	-0.118	0.000	0.000	0.000	0.000
383	A	384	ARG	1	0.804	0.880	44.123	6.109	6.109	0.000	0.000	0.000	0.000
384	A	385	MET	0	-0.002	0.013	46.328	-0.040	-0.040	0.000	0.000	0.000	0.000
385	A	386	MET	0	-0.031	0.003	39.362	-0.078	-0.078	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.041	0.024	41.876	-0.166	-0.166	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.745	-0.827	43.016	-6.379	-6.379	0.000	0.000	0.000	0.000
388	A	389	VAL	0	0.006	-0.004	42.348	0.022	0.022	0.000	0.000	0.000	0.000
389	A	390	ALA	0	0.029	0.035	39.179	-0.086	-0.086	0.000	0.000	0.000	0.000
390	A	391	ARG	1	0.679	0.805	40.493	6.573	6.573	0.000	0.000	0.000	0.000
391	A	392	ALA	0	0.000	0.003	42.938	-0.037	-0.037	0.000	0.000	0.000	0.000
392	A	393	THR	0	-0.029	-0.020	39.025	0.040	0.040	0.000	0.000	0.000	0.000
393	A	394	ALA	0	-0.016	0.002	38.476	-0.166	-0.166	0.000	0.000	0.000	0.000
394	A	395	GLY	0	-0.065	-0.022	38.082	0.198	0.198	0.000	0.000	0.000	0.000
395	A	396	VAL	0	0.003	0.014	39.354	0.134	0.134	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.921	-0.956	39.200	-7.672	-7.672	0.000	0.000	0.000	0.000
397	A	398	ILE	0	0.033	0.001	34.793	0.111	0.111	0.000	0.000	0.000	0.000
398	A	399	SER	0	-0.021	-0.003	38.187	0.006	0.006	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.918	-0.962	41.013	-6.925	-6.925	0.000	0.000	0.000	0.000
400	A	401	VAL	0	0.037	0.010	38.217	0.094	0.094	0.000	0.000	0.000	0.000
401	A	402	ASN	0	0.029	0.003	36.648	0.036	0.036	0.000	0.000	0.000	0.000
402	A	403	VAL	0	-0.023	-0.010	40.657	0.124	0.124	0.000	0.000	0.000	0.000
403	A	404	ILE	0	-0.010	-0.008	44.034	0.148	0.148	0.000	0.000	0.000	0.000
404	A	405	LEU	0	0.005	0.006	38.701	0.127	0.127	0.000	0.000	0.000	0.000
405	A	406	ASP	-1	-0.832	-0.896	42.965	-6.935	-6.935	0.000	0.000	0.000	0.000
406	A	407	LYS	1	0.927	0.979	44.602	6.556	6.556	0.000	0.000	0.000	0.000
407	A	408	LEU	0	0.019	0.014	44.416	0.137	0.137	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.014	0.009	42.168	0.087	0.087	0.000	0.000	0.000	0.000
409	A	410	SER	0	-0.042	-0.041	45.613	0.095	0.095	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.090	-0.030	48.658	0.168	0.168	0.000	0.000	0.000	0.000
411	A	412	TYR	0	-0.040	-0.039	42.889	0.157	0.157	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.845	-0.901	45.102	-7.063	-7.063	0.000	0.000	0.000	0.000
413	A	414	LYS	1	0.868	0.924	47.572	6.515	6.515	0.000	0.000	0.000	0.000
414	A	415	ASN	0	0.013	0.001	50.327	0.146	0.146	0.000	0.000	0.000	0.000
415	A	416	TYR	0	0.072	0.038	44.191	0.009	0.009	0.000	0.000	0.000	0.000
416	A	417	ALA	0	-0.059	-0.032	48.707	-0.019	-0.019	0.000	0.000	0.000	0.000
417	A	418	SER	0	-0.053	-0.028	51.262	0.051	0.051	0.000	0.000	0.000	0.000
418	A	419	ALA	0	0.034	0.029	49.781	0.093	0.093	0.000	0.000	0.000	0.000
419	A	420	PRO	0	-0.025	-0.002	51.781	0.035	0.035	0.000	0.000	0.000	0.000
420	A	421	ALA	0	0.078	0.008	52.477	-0.078	-0.078	0.000	0.000	0.000	0.000
421	A	422	GLY	0	0.004	0.011	53.037	-0.061	-0.061	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.794	0.897	54.284	5.429	5.429	0.000	0.000	0.000	0.000
423	A	424	THR	0	0.003	-0.030	53.250	-0.121	-0.121	0.000	0.000	0.000	0.000
424	A	425	PHE	0	0.052	0.020	51.958	0.099	0.099	0.000	0.000	0.000	0.000
425	A	426	GLN	0	-0.010	-0.046	53.932	0.041	0.041	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.882	-0.901	57.109	-5.456	-5.456	0.000	0.000	0.000	0.000
427	A	428	CYS	0	-0.082	-0.035	54.822	0.028	0.028	0.000	0.000	0.000	0.000
428	A	429	TYR	0	0.067	0.030	51.485	-0.035	-0.035	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.895	-0.929	57.155	-5.173	-5.173	0.000	0.000	0.000	0.000
430	A	431	VAL	0	-0.020	-0.020	56.536	-0.031	-0.031	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.893	0.937	57.489	4.919	4.919	0.000	0.000	0.000	0.000
432	A	433	THR	0	-0.028	-0.025	58.911	0.043	0.043	0.000	0.000	0.000	0.000
433	A	434	VAL	0	-0.019	0.003	52.310	-0.053	-0.053	0.000	0.000	0.000	0.000
434	A	435	THR	0	0.005	0.022	54.692	-0.081	-0.081	0.000	0.000	0.000	0.000
435	A	436	PRO	0	-0.014	0.004	54.610	0.036	0.036	0.000	0.000	0.000	0.000
436	A	437	THR	0	0.009	-0.020	56.566	0.091	0.091	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.909	-0.973	59.065	-4.987	-4.987	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.848	-0.888	59.957	-5.342	-5.342	0.000	0.000	0.000	0.000
439	A	440	TYR	0	0.031	-0.033	50.498	-0.043	-0.043	0.000	0.000	0.000	0.000
440	A	441	MET	0	-0.040	-0.017	56.058	-0.073	-0.073	0.000	0.000	0.000	0.000
441	A	442	GLN	0	0.034	0.019	57.336	-0.025	-0.025	0.000	0.000	0.000	0.000
442	A	443	VAL	0	-0.039	-0.012	54.453	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.056	-0.061	49.682	-0.115	-0.115	0.000	0.000	0.000	0.000
444	A	445	ASP	-1	-0.889	-0.947	53.792	-5.670	-5.670	0.000	0.000	0.000	0.000
445	A	446	GLY	0	-0.039	-0.015	56.177	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	447	ALA	0	0.007	-0.009	51.107	-0.033	-0.033	0.000	0.000	0.000	0.000
447	A	448	ARG	1	0.833	0.896	51.290	6.050	6.050	0.000	0.000	0.000	0.000
448	A	449	LYS	1	0.830	0.910	52.542	5.483	5.483	0.000	0.000	0.000	0.000
449	A	450	LYS	1	0.818	0.883	52.927	5.757	5.757	0.000	0.000	0.000	0.000
450	A	451	LEU	0	-0.005	0.000	47.027	-0.068	-0.068	0.000	0.000	0.000	0.000
451	A	452	GLU	-1	-0.878	-0.936	50.211	-5.943	-5.943	0.000	0.000	0.000	0.000
452	A	453	ASP	-1	-0.890	-0.936	52.596	-5.590	-5.590	0.000	0.000	0.000	0.000
453	A	454	LEU	0	-0.093	-0.050	48.622	0.007	0.007	0.000	0.000	0.000	0.000
454	A	455	GLY	0	-0.041	-0.015	49.657	-0.097	-0.097	0.000	0.000	0.000	0.000
455	A	456	LEU	0	-0.020	0.000	44.432	-0.079	-0.079	0.000	0.000	0.000	0.000
456	A	457	VAL	0	-0.030	-0.025	47.755	0.183	0.183	0.000	0.000	0.000	0.000
457	A	458	PHE	-1	-0.869	-0.912	47.141	-6.556	-6.556	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)