FMO DATABASE

FMODB ID: 14ZLZ

Calculation Name: 4HM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	514
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9814667.950796
FMO2-HF: Nuclear repulsion	9603707.052007
FMO2-HF: Total energy	-210960.898789
FMO2-MP2: Total energy	-211565.434582

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:50:GLU)

Summations of interaction energy for fragment #1(A:50:GLU)

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.
215.425	216.792	9.364	-4.808	-5.924	0.048

Interaction energy analysis for fragmet #1(A:50:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.971 / q_NPA : -1.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	52	ALA	0	-0.017	0.020	1.971	-21.876	-20.725	9.329	-4.922	-5.559	0.046
4	A	53	ASP	-1	-0.818	-0.905	3.616	26.920	27.136	0.035	0.114	-0.365	0.002
5	A	54	ASP	-1	-0.882	-0.926	6.408	21.237	21.237	0.000	0.000	0.000	0.000
6	A	55	ASP	-1	-0.911	-0.976	7.536	35.020	35.020	0.000	0.000	0.000	0.000
7	A	56	LYS	1	0.884	0.942	6.525	-43.873	-43.873	0.000	0.000	0.000	0.000
8	A	57	LYS	1	0.870	0.926	10.830	-27.126	-27.126	0.000	0.000	0.000	0.000
9	A	58	ARG	1	0.853	0.919	9.566	-28.306	-28.306	0.000	0.000	0.000	0.000
10	A	59	LEU	0	0.055	0.041	13.208	-0.946	-0.946	0.000	0.000	0.000	0.000
11	A	60	LEU	0	0.023	0.003	14.914	-1.036	-1.036	0.000	0.000	0.000	0.000
12	A	61	GLN	0	-0.066	-0.021	16.785	-0.355	-0.355	0.000	0.000	0.000	0.000
13	A	62	ILE	0	-0.066	-0.039	16.476	-0.726	-0.726	0.000	0.000	0.000	0.000
14	A	63	ILE	0	-0.010	-0.011	18.639	-0.480	-0.480	0.000	0.000	0.000	0.000
15	A	64	ASP	-1	-0.927	-0.944	21.222	14.006	14.006	0.000	0.000	0.000	0.000
16	A	65	ARG	1	0.831	0.923	21.610	-13.791	-13.791	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.943	-0.973	24.293	11.179	11.179	0.000	0.000	0.000	0.000
18	A	67	GLY	0	0.029	0.007	27.876	0.275	0.275	0.000	0.000	0.000	0.000
19	A	68	GLU	-1	-1.050	-1.019	30.298	10.273	10.273	0.000	0.000	0.000	0.000
20	A	69	GLU	-1	-0.977	-0.986	33.378	7.987	7.987	0.000	0.000	0.000	0.000
21	A	70	GLU	-1	-1.022	-1.024	36.934	8.131	8.131	0.000	0.000	0.000	0.000
22	A	71	GLU	-1	-0.920	-0.944	40.174	7.099	7.099	0.000	0.000	0.000	0.000
23	A	72	GLU	-1	-1.004	-1.010	38.281	8.523	8.523	0.000	0.000	0.000	0.000
24	A	73	GLU	-1	-0.877	-0.961	40.130	7.326	7.326	0.000	0.000	0.000	0.000
25	A	74	GLU	-1	-1.007	-0.988	42.560	6.873	6.873	0.000	0.000	0.000	0.000
26	A	75	GLU	-1	-0.991	-0.991	44.695	6.169	6.169	0.000	0.000	0.000	0.000
27	A	76	PRO	0	-0.051	-0.026	46.177	0.102	0.102	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.004	0.010	42.887	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.751	-0.839	45.721	6.844	6.844	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.810	-0.908	45.670	6.923	6.923	0.000	0.000	0.000	0.000
31	A	80	SER	0	-0.137	-0.109	44.235	0.202	0.202	0.000	0.000	0.000	0.000
32	A	81	SER	0	0.021	-0.007	41.750	0.268	0.268	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.076	0.042	40.496	0.270	0.270	0.000	0.000	0.000	0.000
34	A	83	LYS	1	0.784	0.882	40.241	-6.742	-6.742	0.000	0.000	0.000	0.000
35	A	84	LYS	1	0.904	0.957	36.345	-8.304	-8.304	0.000	0.000	0.000	0.000
36	A	85	MET	0	0.045	0.039	36.288	0.375	0.375	0.000	0.000	0.000	0.000
37	A	86	ILE	0	0.077	0.037	35.518	0.311	0.311	0.000	0.000	0.000	0.000
38	A	87	LEU	0	-0.047	-0.016	34.268	0.288	0.288	0.000	0.000	0.000	0.000
39	A	88	THR	0	-0.079	-0.052	30.926	0.433	0.433	0.000	0.000	0.000	0.000
40	A	89	PHE	0	0.071	0.044	30.837	0.476	0.476	0.000	0.000	0.000	0.000
41	A	90	GLU	-1	-0.815	-0.905	31.232	9.630	9.630	0.000	0.000	0.000	0.000
42	A	91	LYS	1	0.830	0.914	28.082	-9.865	-9.865	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.830	0.885	26.578	-10.626	-10.626	0.000	0.000	0.000	0.000
44	A	93	SER	0	0.051	0.036	26.228	0.634	0.634	0.000	0.000	0.000	0.000
45	A	94	TYR	0	-0.028	-0.010	26.507	0.228	0.228	0.000	0.000	0.000	0.000
46	A	95	LYS	1	0.810	0.884	20.079	-14.431	-14.431	0.000	0.000	0.000	0.000
47	A	96	ASN	0	0.029	0.008	22.125	0.315	0.315	0.000	0.000	0.000	0.000
48	A	97	GLN	0	0.042	0.029	22.452	0.487	0.487	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.817	-0.882	20.814	15.282	15.282	0.000	0.000	0.000	0.000
50	A	99	LEU	0	-0.055	-0.051	16.919	0.708	0.708	0.000	0.000	0.000	0.000
51	A	100	ARG	1	0.845	0.923	18.029	-12.946	-12.946	0.000	0.000	0.000	0.000
52	A	101	ILE	0	-0.039	-0.009	20.128	0.109	0.109	0.000	0.000	0.000	0.000
53	A	102	LYS	1	0.755	0.878	16.031	-16.493	-16.493	0.000	0.000	0.000	0.000
54	A	103	PHE	0	-0.057	-0.045	12.457	1.455	1.455	0.000	0.000	0.000	0.000
55	A	104	PRO	0	0.047	0.038	15.520	0.200	0.200	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.930	-0.968	14.531	18.219	18.219	0.000	0.000	0.000	0.000
57	A	106	ASN	0	-0.138	-0.067	10.306	0.675	0.675	0.000	0.000	0.000	0.000
58	A	107	PRO	0	0.105	0.047	13.046	0.044	0.044	0.000	0.000	0.000	0.000
59	A	108	GLU	-1	-0.867	-0.954	10.038	27.720	27.720	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.796	0.896	8.110	-32.686	-32.686	0.000	0.000	0.000	0.000
61	A	110	PHE	0	-0.002	0.002	13.424	-0.800	-0.800	0.000	0.000	0.000	0.000
62	A	111	MET	0	0.039	0.035	16.189	-1.135	-1.135	0.000	0.000	0.000	0.000
63	A	112	GLU	-1	-0.903	-0.956	16.988	16.850	16.850	0.000	0.000	0.000	0.000
64	A	113	SER	0	-0.072	-0.039	19.479	-0.763	-0.763	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.746	-0.862	21.148	13.477	13.477	0.000	0.000	0.000	0.000
66	A	115	LEU	0	0.019	0.016	22.163	-0.370	-0.370	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.796	-0.883	23.569	12.123	12.123	0.000	0.000	0.000	0.000
68	A	117	LEU	0	-0.066	-0.033	25.324	-0.484	-0.484	0.000	0.000	0.000	0.000
69	A	118	ASN	0	-0.021	-0.024	26.793	-0.706	-0.706	0.000	0.000	0.000	0.000
70	A	119	ASP	-1	-0.858	-0.921	27.742	10.978	10.978	0.000	0.000	0.000	0.000
71	A	120	ILE	0	-0.090	-0.044	29.884	-0.300	-0.300	0.000	0.000	0.000	0.000
72	A	121	ILE	0	-0.011	-0.011	30.689	-0.306	-0.306	0.000	0.000	0.000	0.000
73	A	122	GLN	0	0.020	0.014	31.984	-0.501	-0.501	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.927	-0.955	33.491	9.131	9.131	0.000	0.000	0.000	0.000
75	A	124	MET	0	-0.065	-0.047	35.958	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	125	HIS	0	-0.026	-0.026	37.689	0.005	0.005	0.000	0.000	0.000	0.000
77	A	126	VAL	0	0.025	0.027	40.313	-0.207	-0.207	0.000	0.000	0.000	0.000
78	A	127	VAL	0	-0.052	-0.029	40.952	-0.187	-0.187	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.004	0.010	43.666	-0.143	-0.143	0.000	0.000	0.000	0.000
80	A	129	THR	0	-0.029	-0.017	45.664	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	130	MET	0	-0.039	-0.010	47.467	-0.173	-0.173	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.084	0.035	48.527	0.083	0.083	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.876	-0.916	49.938	5.998	5.998	0.000	0.000	0.000	0.000
84	A	133	LEU	0	-0.090	-0.056	46.752	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	134	TYR	0	0.027	0.001	46.141	0.225	0.225	0.000	0.000	0.000	0.000
86	A	135	HIS	0	-0.026	-0.012	46.640	0.149	0.149	0.000	0.000	0.000	0.000
87	A	136	LEU	0	-0.005	0.003	44.276	0.100	0.100	0.000	0.000	0.000	0.000
88	A	137	LEU	0	0.012	0.007	40.869	0.194	0.194	0.000	0.000	0.000	0.000
89	A	138	VAL	0	0.009	0.010	42.282	0.180	0.180	0.000	0.000	0.000	0.000
90	A	139	GLU	-1	-0.941	-0.974	44.114	6.753	6.753	0.000	0.000	0.000	0.000
91	A	140	LEU	0	-0.120	-0.068	40.396	0.088	0.088	0.000	0.000	0.000	0.000
92	A	141	ASN	0	-0.092	-0.047	39.298	0.251	0.251	0.000	0.000	0.000	0.000
93	A	142	ALA	0	0.104	0.068	37.829	0.212	0.212	0.000	0.000	0.000	0.000
94	A	143	VAL	0	0.046	0.021	38.188	0.190	0.190	0.000	0.000	0.000	0.000
95	A	144	GLN	0	-0.062	-0.036	38.022	0.105	0.105	0.000	0.000	0.000	0.000
96	A	145	SER	0	-0.050	-0.048	34.397	0.123	0.123	0.000	0.000	0.000	0.000
97	A	146	LEU	0	0.011	0.002	34.672	0.276	0.276	0.000	0.000	0.000	0.000
98	A	147	LEU	0	0.007	0.006	35.910	0.133	0.133	0.000	0.000	0.000	0.000
99	A	148	GLY	0	-0.022	-0.002	34.598	0.049	0.049	0.000	0.000	0.000	0.000
100	A	149	LEU	0	-0.059	-0.029	29.726	0.318	0.318	0.000	0.000	0.000	0.000
101	A	150	LEU	0	0.026	0.019	32.291	0.202	0.202	0.000	0.000	0.000	0.000
102	A	151	GLY	0	-0.045	-0.018	32.870	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	152	HIS	0	-0.050	-0.020	24.713	0.169	0.169	0.000	0.000	0.000	0.000
104	A	153	ASP	-1	-0.877	-0.936	24.604	12.576	12.576	0.000	0.000	0.000	0.000
105	A	154	ASN	0	-0.116	-0.066	23.844	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	155	THR	0	0.009	-0.015	26.346	-0.345	-0.345	0.000	0.000	0.000	0.000
107	A	156	ASP	-1	-0.863	-0.942	26.307	11.492	11.492	0.000	0.000	0.000	0.000
108	A	157	VAL	0	-0.069	-0.033	26.773	-0.212	-0.212	0.000	0.000	0.000	0.000
109	A	158	SER	0	0.010	0.022	29.663	-0.209	-0.209	0.000	0.000	0.000	0.000
110	A	159	ILE	0	-0.013	-0.008	32.412	-0.385	-0.385	0.000	0.000	0.000	0.000
111	A	160	ALA	0	0.043	0.031	31.988	-0.287	-0.287	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.007	-0.010	33.393	-0.229	-0.229	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.048	-0.018	35.927	-0.288	-0.288	0.000	0.000	0.000	0.000
114	A	163	ASP	-1	-0.860	-0.939	37.259	7.989	7.989	0.000	0.000	0.000	0.000
115	A	164	LEU	0	0.027	0.023	37.055	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	165	LEU	0	-0.045	-0.037	39.452	-0.224	-0.224	0.000	0.000	0.000	0.000
117	A	166	GLN	0	-0.065	-0.024	41.782	-0.372	-0.372	0.000	0.000	0.000	0.000
118	A	167	GLU	-1	-0.839	-0.888	42.418	7.320	7.320	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.054	-0.027	41.406	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	169	THR	0	-0.086	-0.061	45.226	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	170	ASP	-1	-0.755	-0.864	47.765	6.262	6.262	0.000	0.000	0.000	0.000
122	A	171	ILE	0	-0.013	-0.007	49.525	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	172	ASP	-1	-0.973	-0.989	53.247	5.706	5.706	0.000	0.000	0.000	0.000
124	A	173	THR	0	-0.043	-0.033	48.506	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	174	LEU	0	-0.064	-0.033	49.871	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	175	HIS	0	-0.038	-0.023	52.956	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	176	GLU	-1	-0.997	-0.983	52.831	5.918	5.918	0.000	0.000	0.000	0.000
128	A	177	SER	0	-0.081	-0.063	53.532	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	178	GLU	-1	-0.952	-0.967	54.826	5.363	5.363	0.000	0.000	0.000	0.000
130	A	179	GLU	-1	-0.972	-0.990	55.328	5.677	5.677	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.000	-0.004	52.137	0.080	0.080	0.000	0.000	0.000	0.000
132	A	181	ALA	0	0.017	0.010	50.988	0.157	0.157	0.000	0.000	0.000	0.000
133	A	182	GLU	-1	-0.902	-0.932	51.843	5.746	5.746	0.000	0.000	0.000	0.000
134	A	183	VAL	0	-0.007	-0.006	49.396	0.093	0.093	0.000	0.000	0.000	0.000
135	A	184	LEU	0	0.005	0.008	44.884	0.146	0.146	0.000	0.000	0.000	0.000
136	A	185	ILE	0	0.007	-0.009	47.734	0.155	0.155	0.000	0.000	0.000	0.000
137	A	186	ASP	-1	-0.810	-0.898	49.727	6.089	6.089	0.000	0.000	0.000	0.000
138	A	187	ALA	0	-0.023	-0.007	45.475	0.072	0.072	0.000	0.000	0.000	0.000
139	A	188	LEU	0	-0.026	-0.020	43.625	0.168	0.168	0.000	0.000	0.000	0.000
140	A	189	VAL	0	-0.007	-0.004	45.911	0.116	0.116	0.000	0.000	0.000	0.000
141	A	190	ASP	-1	-0.920	-0.952	48.086	6.442	6.442	0.000	0.000	0.000	0.000
142	A	191	GLY	0	-0.090	-0.042	43.805	0.079	0.079	0.000	0.000	0.000	0.000
143	A	192	GLN	0	-0.127	-0.062	42.991	0.145	0.145	0.000	0.000	0.000	0.000
144	A	193	VAL	0	0.102	0.047	42.525	0.181	0.181	0.000	0.000	0.000	0.000
145	A	194	VAL	0	0.006	0.009	42.870	0.143	0.143	0.000	0.000	0.000	0.000
146	A	195	ALA	0	0.001	-0.001	43.836	0.081	0.081	0.000	0.000	0.000	0.000
147	A	196	LEU	0	-0.035	-0.013	37.990	0.153	0.153	0.000	0.000	0.000	0.000
148	A	197	LEU	0	0.035	0.015	39.040	0.236	0.236	0.000	0.000	0.000	0.000
149	A	198	VAL	0	-0.004	-0.002	40.276	0.093	0.093	0.000	0.000	0.000	0.000
150	A	199	GLN	0	-0.076	-0.036	36.802	0.150	0.150	0.000	0.000	0.000	0.000
151	A	200	ASN	0	0.024	0.016	35.203	0.453	0.453	0.000	0.000	0.000	0.000
152	A	201	LEU	0	0.028	0.014	36.269	0.179	0.179	0.000	0.000	0.000	0.000
153	A	202	GLU	-1	-0.955	-0.988	38.348	7.764	7.764	0.000	0.000	0.000	0.000
154	A	203	ARG	1	0.732	0.850	30.667	-9.961	-9.961	0.000	0.000	0.000	0.000
155	A	204	LEU	0	0.015	0.037	33.485	0.281	0.281	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.867	-0.898	33.678	9.036	9.036	0.000	0.000	0.000	0.000
157	A	206	GLU	-1	-0.727	-0.848	35.523	7.621	7.621	0.000	0.000	0.000	0.000
158	A	207	SER	0	-0.205	-0.122	35.664	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	208	VAL	0	-0.010	-0.003	31.847	0.044	0.044	0.000	0.000	0.000	0.000
160	A	209	LYS	1	0.804	0.862	34.887	-8.434	-8.434	0.000	0.000	0.000	0.000
161	A	210	GLU	-1	-0.850	-0.929	32.075	9.378	9.378	0.000	0.000	0.000	0.000
162	A	211	GLU	-1	-0.822	-0.909	31.802	10.046	10.046	0.000	0.000	0.000	0.000
163	A	212	ALA	0	-0.064	-0.032	35.551	-0.224	-0.224	0.000	0.000	0.000	0.000
164	A	213	ASP	-1	-0.771	-0.865	37.939	8.021	8.021	0.000	0.000	0.000	0.000
165	A	214	GLY	0	0.069	0.043	37.483	-0.140	-0.140	0.000	0.000	0.000	0.000
166	A	215	VAL	0	-0.033	-0.016	38.419	-0.164	-0.164	0.000	0.000	0.000	0.000
167	A	216	HIS	0	-0.057	-0.023	41.088	-0.241	-0.241	0.000	0.000	0.000	0.000
168	A	217	ASN	0	0.066	0.018	39.888	-0.369	-0.369	0.000	0.000	0.000	0.000
169	A	218	THR	0	-0.033	-0.020	40.432	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	219	LEU	0	-0.102	-0.063	42.828	-0.161	-0.161	0.000	0.000	0.000	0.000
171	A	220	ALA	0	0.072	0.036	45.542	-0.154	-0.154	0.000	0.000	0.000	0.000
172	A	221	ILE	0	-0.007	0.021	41.920	-0.121	-0.121	0.000	0.000	0.000	0.000
173	A	222	VAL	0	-0.067	-0.051	46.483	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.892	-0.922	48.986	6.078	6.078	0.000	0.000	0.000	0.000
175	A	224	ASN	0	0.065	0.047	48.177	-0.246	-0.246	0.000	0.000	0.000	0.000
176	A	225	MET	0	-0.030	-0.026	47.975	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.050	-0.013	51.626	-0.114	-0.114	0.000	0.000	0.000	0.000
178	A	227	GLU	-1	-0.950	-0.972	54.349	5.573	5.573	0.000	0.000	0.000	0.000
179	A	228	PHE	0	-0.011	-0.007	53.848	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	229	ARG	1	0.764	0.844	54.219	-5.901	-5.901	0.000	0.000	0.000	0.000
181	A	230	PRO	0	0.015	0.016	55.688	0.058	0.058	0.000	0.000	0.000	0.000
182	A	231	GLU	-1	-0.924	-0.982	57.689	5.555	5.555	0.000	0.000	0.000	0.000
183	A	232	MET	0	0.006	0.026	50.893	0.058	0.058	0.000	0.000	0.000	0.000
184	A	233	CYS	0	-0.013	0.005	53.372	0.141	0.141	0.000	0.000	0.000	0.000
185	A	234	THR	0	-0.004	0.002	54.479	0.057	0.057	0.000	0.000	0.000	0.000
186	A	235	GLU	-1	-0.875	-0.942	52.097	6.095	6.095	0.000	0.000	0.000	0.000
187	A	236	GLY	0	0.046	0.015	49.803	0.131	0.131	0.000	0.000	0.000	0.000
188	A	237	ALA	0	-0.074	-0.036	49.736	0.135	0.135	0.000	0.000	0.000	0.000
189	A	238	GLN	0	-0.074	-0.058	51.334	0.116	0.116	0.000	0.000	0.000	0.000
190	A	239	GLN	0	0.014	0.021	46.849	0.189	0.189	0.000	0.000	0.000	0.000
191	A	240	GLY	0	-0.015	-0.009	46.259	0.180	0.180	0.000	0.000	0.000	0.000
192	A	241	LEU	0	0.089	0.056	46.533	0.051	0.051	0.000	0.000	0.000	0.000
193	A	242	LEU	0	0.033	0.013	48.093	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	243	GLN	0	-0.013	-0.015	47.369	0.028	0.028	0.000	0.000	0.000	0.000
195	A	244	TRP	0	0.028	0.017	41.969	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	245	LEU	0	0.069	0.034	46.905	0.016	0.016	0.000	0.000	0.000	0.000
197	A	246	LEU	0	-0.033	-0.013	49.278	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	247	LYS	1	0.803	0.903	44.324	-7.200	-7.200	0.000	0.000	0.000	0.000
199	A	248	ARG	1	0.786	0.852	43.879	-7.299	-7.299	0.000	0.000	0.000	0.000
200	A	249	LEU	0	-0.003	0.003	47.150	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	250	LYS	1	0.882	0.935	50.165	-6.399	-6.399	0.000	0.000	0.000	0.000
202	A	251	ALA	0	0.008	0.018	45.585	0.000	0.000	0.000	0.000	0.000	0.000
203	A	252	LYS	1	0.848	0.920	47.109	-6.615	-6.615	0.000	0.000	0.000	0.000
204	A	253	MET	0	0.025	0.022	42.447	0.080	0.080	0.000	0.000	0.000	0.000
205	A	254	PRO	0	-0.046	-0.037	45.454	-0.176	-0.176	0.000	0.000	0.000	0.000
206	A	255	PHE	0	-0.006	-0.004	47.948	0.056	0.056	0.000	0.000	0.000	0.000
207	A	256	ASP	-1	-0.778	-0.862	45.418	7.078	7.078	0.000	0.000	0.000	0.000
208	A	257	ALA	0	0.028	-0.013	47.194	-0.126	-0.126	0.000	0.000	0.000	0.000
209	A	258	ASN	0	0.075	0.026	42.543	-0.203	-0.203	0.000	0.000	0.000	0.000
210	A	259	LYS	1	0.834	0.927	46.892	-6.441	-6.441	0.000	0.000	0.000	0.000
211	A	260	LEU	0	-0.062	-0.039	49.520	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	261	TYR	0	0.045	0.021	47.163	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	262	CYS	0	-0.021	-0.003	47.829	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	263	SER	0	-0.144	-0.101	50.499	-0.143	-0.143	0.000	0.000	0.000	0.000
215	A	264	GLU	-1	-0.887	-0.946	53.338	5.864	5.864	0.000	0.000	0.000	0.000
216	A	265	VAL	0	0.098	0.052	49.902	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	266	LEU	0	-0.051	-0.032	53.148	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	267	ALA	0	-0.035	-0.027	54.784	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	268	ILE	0	0.075	0.045	54.671	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	269	LEU	0	0.001	0.011	51.784	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	270	LEU	0	-0.069	-0.042	56.408	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	271	GLN	0	-0.029	-0.011	59.678	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	272	ASP	-1	-0.905	-0.957	61.895	4.922	4.922	0.000	0.000	0.000	0.000
224	A	273	ASN	0	0.049	0.026	58.948	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	274	ASP	-1	-0.874	-0.953	61.755	4.952	4.952	0.000	0.000	0.000	0.000
226	A	275	GLU	-1	-0.903	-0.939	59.180	5.444	5.444	0.000	0.000	0.000	0.000
227	A	276	ASN	0	0.035	-0.011	55.968	0.078	0.078	0.000	0.000	0.000	0.000
228	A	277	ARG	1	0.745	0.872	58.553	-4.997	-4.997	0.000	0.000	0.000	0.000
229	A	278	GLU	-1	-0.770	-0.859	61.188	5.094	5.094	0.000	0.000	0.000	0.000
230	A	279	LEU	0	0.024	0.034	53.676	0.019	0.019	0.000	0.000	0.000	0.000
231	A	280	LEU	0	-0.007	-0.007	56.666	0.077	0.077	0.000	0.000	0.000	0.000
232	A	281	GLY	0	-0.024	-0.028	57.732	0.007	0.007	0.000	0.000	0.000	0.000
233	A	282	GLU	-1	-0.991	-0.995	57.456	5.589	5.589	0.000	0.000	0.000	0.000
234	A	283	LEU	0	-0.064	-0.024	52.122	0.075	0.075	0.000	0.000	0.000	0.000
235	A	284	ASP	-1	-0.974	-0.984	54.883	5.742	5.742	0.000	0.000	0.000	0.000
236	A	285	GLY	0	0.067	0.023	56.272	0.047	0.047	0.000	0.000	0.000	0.000
237	A	286	ILE	0	-0.035	-0.032	57.192	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	287	ASP	-1	-0.841	-0.928	58.893	5.300	5.300	0.000	0.000	0.000	0.000
239	A	288	VAL	0	-0.058	-0.015	53.582	0.009	0.009	0.000	0.000	0.000	0.000
240	A	289	LEU	0	0.049	0.019	56.616	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	290	LEU	0	-0.035	-0.012	58.832	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	291	GLN	0	-0.033	-0.023	54.668	0.020	0.020	0.000	0.000	0.000	0.000
243	A	292	GLN	0	0.042	0.033	53.728	0.026	0.026	0.000	0.000	0.000	0.000
244	A	293	LEU	0	0.050	0.037	57.537	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	294	SER	0	-0.149	-0.072	60.135	-0.102	-0.102	0.000	0.000	0.000	0.000
246	A	295	VAL	0	0.011	0.011	56.838	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	296	PHE	0	0.052	0.029	57.314	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	297	LYS	1	0.863	0.942	62.825	-5.310	-5.310	0.000	0.000	0.000	0.000
249	A	298	ARG	1	0.827	0.892	65.190	-4.858	-4.858	0.000	0.000	0.000	0.000
250	A	299	HIS	0	-0.010	-0.007	62.488	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	300	ASN	0	0.014	-0.002	63.912	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	301	PRO	0	0.047	0.024	59.290	0.010	0.010	0.000	0.000	0.000	0.000
253	A	302	SER	0	-0.069	-0.016	56.829	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	303	THR	0	-0.051	-0.044	54.230	-0.101	-0.101	0.000	0.000	0.000	0.000
255	A	304	ALA	0	-0.061	-0.032	57.626	-0.104	-0.104	0.000	0.000	0.000	0.000
256	A	305	GLU	-1	-0.693	-0.853	53.538	5.873	5.873	0.000	0.000	0.000	0.000
257	A	306	GLU	-1	-0.840	-0.907	55.495	5.830	5.830	0.000	0.000	0.000	0.000
258	A	307	GLN	0	-0.079	-0.073	56.607	-0.150	-0.150	0.000	0.000	0.000	0.000
259	A	308	GLU	-1	-0.900	-0.947	56.887	5.585	5.585	0.000	0.000	0.000	0.000
260	A	309	MET	0	0.066	0.056	54.313	0.009	0.009	0.000	0.000	0.000	0.000
261	A	310	MET	0	-0.096	-0.045	57.079	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	311	GLU	-1	-0.857	-0.932	60.036	4.916	4.916	0.000	0.000	0.000	0.000
263	A	312	ASN	0	0.108	0.078	56.236	-0.158	-0.158	0.000	0.000	0.000	0.000
264	A	313	LEU	0	-0.025	0.000	55.857	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	314	PHE	0	-0.049	-0.057	59.642	-0.091	-0.091	0.000	0.000	0.000	0.000
266	A	315	ASP	-1	-0.802	-0.886	62.012	4.971	4.971	0.000	0.000	0.000	0.000
267	A	316	SER	0	0.054	0.024	58.830	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	317	LEU	0	-0.049	-0.022	61.116	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	318	CYS	0	-0.081	-0.057	63.467	-0.094	-0.094	0.000	0.000	0.000	0.000
270	A	319	SER	0	0.049	0.034	62.692	-0.101	-0.101	0.000	0.000	0.000	0.000
271	A	320	CYS	0	0.014	0.019	61.620	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	321	LEU	0	-0.087	-0.044	64.277	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	322	MET	0	0.007	0.015	67.344	-0.126	-0.126	0.000	0.000	0.000	0.000
274	A	323	LEU	0	0.036	0.053	64.471	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	324	SER	0	-0.002	-0.036	68.100	0.001	0.001	0.000	0.000	0.000	0.000
276	A	325	SER	0	-0.021	-0.024	66.014	-0.075	-0.075	0.000	0.000	0.000	0.000
277	A	326	ASN	0	0.004	0.004	62.987	0.055	0.055	0.000	0.000	0.000	0.000
278	A	327	ARG	1	0.744	0.872	66.452	-4.515	-4.515	0.000	0.000	0.000	0.000
279	A	328	GLU	-1	-0.830	-0.921	68.633	4.727	4.727	0.000	0.000	0.000	0.000
280	A	329	ARG	1	0.850	0.917	62.345	-5.217	-5.217	0.000	0.000	0.000	0.000
281	A	330	PHE	0	0.055	0.025	65.659	0.006	0.006	0.000	0.000	0.000	0.000
282	A	331	LEU	0	-0.085	-0.038	66.913	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	332	LYS	1	0.796	0.868	66.264	-4.823	-4.823	0.000	0.000	0.000	0.000
284	A	333	GLY	0	0.075	0.059	64.445	0.013	0.013	0.000	0.000	0.000	0.000
285	A	334	GLU	-1	-0.967	-0.967	65.071	4.782	4.782	0.000	0.000	0.000	0.000
286	A	335	GLY	0	0.081	0.040	66.851	0.011	0.011	0.000	0.000	0.000	0.000
287	A	336	LEU	0	-0.034	-0.017	67.643	-0.044	-0.044	0.000	0.000	0.000	0.000
288	A	337	GLN	0	-0.072	-0.076	69.893	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	338	LEU	0	0.014	0.026	64.095	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	339	MET	0	0.078	0.033	65.990	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	340	ASN	0	-0.003	0.001	70.158	-0.085	-0.085	0.000	0.000	0.000	0.000
292	A	341	LEU	0	-0.061	-0.032	68.489	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	342	MET	0	0.059	0.033	64.722	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	343	LEU	0	-0.010	0.013	70.462	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	344	ARG	1	0.822	0.911	73.905	-4.301	-4.301	0.000	0.000	0.000	0.000
296	A	345	GLU	-1	-0.808	-0.893	69.901	4.606	4.606	0.000	0.000	0.000	0.000
297	A	346	LYS	1	0.743	0.873	72.606	-4.270	-4.270	0.000	0.000	0.000	0.000
298	A	347	LYS	1	0.933	0.978	67.863	-4.770	-4.770	0.000	0.000	0.000	0.000
299	A	348	ILE	0	0.025	0.001	65.405	-0.089	-0.089	0.000	0.000	0.000	0.000
300	A	349	SER	0	0.033	0.019	65.631	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	350	ARG	1	0.880	0.949	67.615	-4.392	-4.392	0.000	0.000	0.000	0.000
302	A	351	SER	0	-0.045	-0.043	70.515	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	352	SER	0	0.036	-0.013	66.803	-0.086	-0.086	0.000	0.000	0.000	0.000
304	A	353	ALA	0	0.011	0.019	69.249	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	354	LEU	0	-0.080	-0.045	70.151	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	355	LYS	1	0.925	0.966	66.534	-4.937	-4.937	0.000	0.000	0.000	0.000
307	A	356	VAL	0	0.067	0.031	67.184	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	357	LEU	0	-0.073	-0.047	70.235	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	358	ASP	-1	-0.837	-0.919	73.319	4.212	4.212	0.000	0.000	0.000	0.000
310	A	359	HIS	0	0.052	0.029	70.476	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	360	ALA	0	-0.004	0.022	71.129	0.004	0.004	0.000	0.000	0.000	0.000
312	A	361	MET	0	-0.068	-0.050	72.519	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	362	ILE	0	0.061	0.053	74.679	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	363	GLY	0	0.049	0.035	76.362	0.041	0.041	0.000	0.000	0.000	0.000
315	A	364	PRO	0	-0.051	-0.039	78.447	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	365	GLU	-1	-0.730	-0.833	73.435	4.304	4.304	0.000	0.000	0.000	0.000
317	A	366	GLY	0	0.067	0.049	74.702	0.064	0.064	0.000	0.000	0.000	0.000
318	A	367	THR	0	0.002	-0.009	76.289	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	368	ASP	-1	-0.859	-0.922	75.204	4.240	4.240	0.000	0.000	0.000	0.000
320	A	369	ASN	0	0.001	-0.016	71.753	0.004	0.004	0.000	0.000	0.000	0.000
321	A	370	CYS	0	-0.079	-0.009	75.667	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	371	HIS	0	0.014	-0.019	79.169	-0.097	-0.097	0.000	0.000	0.000	0.000
323	A	372	LYS	1	1.002	1.016	73.543	-4.439	-4.439	0.000	0.000	0.000	0.000
324	A	373	PHE	0	0.046	0.021	75.997	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	374	VAL	0	-0.044	-0.030	77.788	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	375	ASP	-1	-0.838	-0.910	79.084	3.997	3.997	0.000	0.000	0.000	0.000
327	A	376	ILE	0	-0.079	-0.010	74.126	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	377	LEU	0	-0.095	-0.060	77.753	0.012	0.012	0.000	0.000	0.000	0.000
329	A	378	GLY	0	0.102	0.058	78.735	0.014	0.014	0.000	0.000	0.000	0.000
330	A	379	LEU	0	0.016	-0.005	79.561	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	380	ARG	1	0.887	0.944	78.288	-4.146	-4.146	0.000	0.000	0.000	0.000
332	A	381	THR	0	-0.066	-0.040	76.832	-0.025	-0.025	0.000	0.000	0.000	0.000
333	A	382	ILE	0	0.050	0.033	78.898	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	383	PHE	0	0.057	0.015	81.215	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	384	PRO	0	-0.040	-0.022	82.534	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	385	LEU	0	-0.020	-0.004	77.788	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	386	PHE	0	0.045	0.034	82.253	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	387	MET	0	-0.029	0.012	85.125	-0.037	-0.037	0.000	0.000	0.000	0.000
339	A	388	LYS	1	0.904	0.950	83.025	-3.945	-3.945	0.000	0.000	0.000	0.000
340	A	389	SER	0	0.059	0.033	82.044	0.046	0.046	0.000	0.000	0.000	0.000
341	A	390	PRO	0	-0.092	-0.041	77.923	-0.028	-0.028	0.000	0.000	0.000	0.000
342	A	391	ARG	1	0.998	0.994	79.765	-3.983	-3.983	0.000	0.000	0.000	0.000
343	A	392	LYS	1	0.919	0.961	72.589	-4.422	-4.422	0.000	0.000	0.000	0.000
344	A	393	ILE	0	-0.026	-0.009	75.231	-0.032	-0.032	0.000	0.000	0.000	0.000
345	A	394	LYS	1	0.874	0.939	70.711	-4.575	-4.575	0.000	0.000	0.000	0.000
346	A	395	LYS	1	1.016	1.002	66.185	-4.922	-4.922	0.000	0.000	0.000	0.000
347	A	396	VAL	0	0.092	0.049	65.483	-0.042	-0.042	0.000	0.000	0.000	0.000
348	A	397	GLY	0	0.012	-0.007	68.810	0.007	0.007	0.000	0.000	0.000	0.000
349	A	398	THR	0	0.078	0.076	71.316	0.016	0.016	0.000	0.000	0.000	0.000
350	A	399	THR	0	-0.098	-0.091	74.063	-0.054	-0.054	0.000	0.000	0.000	0.000
351	A	400	GLU	-1	-0.925	-0.975	77.298	3.867	3.867	0.000	0.000	0.000	0.000
352	A	401	LYS	1	0.915	0.948	79.941	-4.087	-4.087	0.000	0.000	0.000	0.000
353	A	402	GLU	-1	-0.695	-0.812	74.304	4.375	4.375	0.000	0.000	0.000	0.000
354	A	403	HIS	0	-0.078	-0.031	77.715	0.067	0.067	0.000	0.000	0.000	0.000
355	A	404	GLU	-1	-0.739	-0.871	78.675	3.824	3.824	0.000	0.000	0.000	0.000
356	A	405	GLU	-1	-0.801	-0.884	79.081	4.060	4.060	0.000	0.000	0.000	0.000
357	A	406	HIS	0	0.042	0.012	74.313	0.022	0.022	0.000	0.000	0.000	0.000
358	A	407	VAL	0	-0.059	-0.030	78.486	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	408	CYS	0	-0.066	-0.045	80.965	-0.047	-0.047	0.000	0.000	0.000	0.000
360	A	409	SER	0	0.045	0.009	78.590	-0.058	-0.058	0.000	0.000	0.000	0.000
361	A	410	ILE	0	-0.011	0.013	76.532	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	411	LEU	0	-0.062	-0.041	80.468	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	412	ALA	0	0.019	0.014	83.669	-0.040	-0.040	0.000	0.000	0.000	0.000
364	A	413	SER	0	0.040	0.017	80.067	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	414	LEU	0	-0.045	-0.033	80.559	-0.015	-0.015	0.000	0.000	0.000	0.000
366	A	415	LEU	0	-0.041	-0.025	83.541	-0.029	-0.029	0.000	0.000	0.000	0.000
367	A	416	ARG	1	0.885	0.958	82.703	-3.976	-3.976	0.000	0.000	0.000	0.000
368	A	417	ASN	0	0.000	-0.019	80.074	-0.060	-0.060	0.000	0.000	0.000	0.000
369	A	418	LEU	0	-0.069	-0.014	82.701	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	419	ARG	1	0.852	0.909	85.316	-3.839	-3.839	0.000	0.000	0.000	0.000
371	A	420	GLY	0	0.039	0.014	87.312	0.020	0.020	0.000	0.000	0.000	0.000
372	A	421	GLN	0	0.025	0.001	87.762	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	422	GLN	0	-0.013	-0.021	82.571	-0.078	-0.078	0.000	0.000	0.000	0.000
374	A	423	ARG	1	0.830	0.902	86.443	-3.651	-3.651	0.000	0.000	0.000	0.000
375	A	424	THR	0	0.007	-0.002	88.664	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	425	ARG	1	0.862	0.934	83.208	-3.906	-3.906	0.000	0.000	0.000	0.000
377	A	426	LEU	0	0.014	0.016	85.823	0.000	0.000	0.000	0.000	0.000	0.000
378	A	427	LEU	0	0.031	0.008	88.644	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	428	ASN	0	-0.009	-0.011	92.278	-0.018	-0.018	0.000	0.000	0.000	0.000
380	A	429	LYS	1	0.784	0.895	87.648	-3.715	-3.715	0.000	0.000	0.000	0.000
381	A	430	PHE	0	0.023	-0.004	89.226	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	431	THR	0	0.011	0.025	93.590	-0.033	-0.033	0.000	0.000	0.000	0.000
383	A	432	GLU	-1	-0.832	-0.882	91.003	3.597	3.597	0.000	0.000	0.000	0.000
384	A	433	ASN	0	-0.081	-0.067	93.867	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	434	ASP	-1	-0.910	-0.956	97.251	3.210	3.210	0.000	0.000	0.000	0.000
386	A	435	SER	0	0.006	-0.013	96.696	-0.016	-0.016	0.000	0.000	0.000	0.000
387	A	436	GLU	-1	-0.773	-0.855	92.386	3.548	3.548	0.000	0.000	0.000	0.000
388	A	437	LYS	1	0.779	0.863	89.527	-3.590	-3.590	0.000	0.000	0.000	0.000
389	A	438	VAL	0	0.012	0.003	92.802	0.025	0.025	0.000	0.000	0.000	0.000
390	A	439	ASP	-1	-0.799	-0.868	95.364	3.311	3.311	0.000	0.000	0.000	0.000
391	A	440	ARG	1	0.803	0.884	86.531	-3.714	-3.714	0.000	0.000	0.000	0.000
392	A	441	LEU	0	0.005	-0.003	90.167	0.024	0.024	0.000	0.000	0.000	0.000
393	A	442	MET	0	-0.028	-0.014	92.314	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	443	GLU	-1	-0.906	-0.931	91.944	3.560	3.560	0.000	0.000	0.000	0.000
395	A	444	LEU	0	-0.022	-0.009	87.500	0.008	0.008	0.000	0.000	0.000	0.000
396	A	445	HIS	0	0.022	0.014	90.964	0.037	0.037	0.000	0.000	0.000	0.000
397	A	446	PHE	0	-0.025	-0.043	92.986	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	447	LYS	1	0.792	0.908	86.636	-3.788	-3.788	0.000	0.000	0.000	0.000
399	A	448	TYR	0	0.040	-0.019	85.007	0.016	0.016	0.000	0.000	0.000	0.000
400	A	449	LEU	0	-0.020	0.011	90.341	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	450	GLY	0	-0.023	-0.014	93.542	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	451	ALA	0	-0.003	-0.007	89.056	-0.016	-0.016	0.000	0.000	0.000	0.000
403	A	452	MET	0	0.013	0.029	87.415	0.003	0.003	0.000	0.000	0.000	0.000
404	A	453	GLN	0	-0.006	-0.007	91.414	-0.018	-0.018	0.000	0.000	0.000	0.000
405	A	454	VAL	0	-0.068	-0.030	92.249	-0.030	-0.030	0.000	0.000	0.000	0.000
406	A	455	ALA	0	0.044	0.026	89.368	-0.012	-0.012	0.000	0.000	0.000	0.000
407	A	456	ASP	-1	-0.792	-0.897	91.321	3.544	3.544	0.000	0.000	0.000	0.000
408	A	457	LYS	1	0.867	0.938	93.508	-3.299	-3.299	0.000	0.000	0.000	0.000
409	A	458	LYS	1	0.835	0.907	89.554	-3.637	-3.637	0.000	0.000	0.000	0.000
410	A	459	ILE	0	0.028	0.021	88.826	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	460	GLU	-1	-0.868	-0.938	92.561	3.389	3.389	0.000	0.000	0.000	0.000
412	A	461	GLY	0	-0.051	-0.024	95.981	-0.033	-0.033	0.000	0.000	0.000	0.000
413	A	462	GLU	-1	-0.746	-0.858	90.333	3.612	3.612	0.000	0.000	0.000	0.000
414	A	463	LYS	1	0.828	0.921	92.151	-3.536	-3.536	0.000	0.000	0.000	0.000
415	A	464	HIS	0	-0.101	-0.056	95.434	-0.061	-0.061	0.000	0.000	0.000	0.000
416	A	465	ASP	-1	-0.972	-0.990	96.081	3.323	3.323	0.000	0.000	0.000	0.000
417	A	466	MET	0	-0.062	-0.023	90.730	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	467	VAL	0	0.015	0.016	95.651	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	468	ARG	1	0.861	0.924	98.725	-3.177	-3.177	0.000	0.000	0.000	0.000
420	A	469	ARG	1	0.828	0.917	92.280	-3.523	-3.523	0.000	0.000	0.000	0.000
421	A	470	GLY	0	-0.018	0.000	97.454	0.003	0.003	0.000	0.000	0.000	0.000
422	A	471	GLU	-1	-0.881	-0.927	89.933	3.616	3.616	0.000	0.000	0.000	0.000
423	A	472	ILE	0	-0.004	-0.006	90.840	-0.030	-0.030	0.000	0.000	0.000	0.000
424	A	473	ILE	0	-0.044	-0.033	90.966	0.028	0.028	0.000	0.000	0.000	0.000
425	A	474	ASP	-1	-0.799	-0.883	85.570	3.792	3.792	0.000	0.000	0.000	0.000
426	A	475	ASN	0	-0.068	-0.056	83.135	-0.056	-0.056	0.000	0.000	0.000	0.000
427	A	476	ASP	-1	-0.856	-0.935	80.541	4.056	4.056	0.000	0.000	0.000	0.000
428	A	477	THR	0	-0.072	-0.029	83.585	0.007	0.007	0.000	0.000	0.000	0.000
429	A	478	GLU	-1	-0.802	-0.912	86.417	3.593	3.593	0.000	0.000	0.000	0.000
430	A	479	GLU	-1	-0.863	-0.919	80.325	4.026	4.026	0.000	0.000	0.000	0.000
431	A	480	GLU	-1	-0.840	-0.901	82.634	3.851	3.851	0.000	0.000	0.000	0.000
432	A	481	PHE	0	-0.027	-0.035	83.648	-0.018	-0.018	0.000	0.000	0.000	0.000
433	A	482	TYR	0	-0.024	-0.013	81.454	-0.040	-0.040	0.000	0.000	0.000	0.000
434	A	483	LEU	0	0.058	0.022	78.738	0.005	0.005	0.000	0.000	0.000	0.000
435	A	484	ARG	1	0.756	0.854	82.296	-3.742	-3.742	0.000	0.000	0.000	0.000
436	A	485	ARG	1	0.796	0.871	84.889	-3.675	-3.675	0.000	0.000	0.000	0.000
437	A	486	LEU	0	0.030	0.015	80.050	-0.017	-0.017	0.000	0.000	0.000	0.000
438	A	487	ASP	-1	-0.953	-0.965	80.354	4.008	4.008	0.000	0.000	0.000	0.000
439	A	488	ALA	0	-0.014	-0.003	82.221	-0.017	-0.017	0.000	0.000	0.000	0.000
440	A	489	GLY	0	-0.073	-0.050	84.127	-0.030	-0.030	0.000	0.000	0.000	0.000
441	A	490	LEU	0	-0.043	-0.009	84.989	-0.038	-0.038	0.000	0.000	0.000	0.000
442	A	491	PHE	0	0.090	0.031	78.804	-0.041	-0.041	0.000	0.000	0.000	0.000
443	A	492	VAL	0	-0.003	0.003	82.634	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	493	LEU	0	-0.005	-0.006	84.766	-0.038	-0.038	0.000	0.000	0.000	0.000
445	A	494	GLN	0	0.015	0.001	85.836	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	495	HIS	0	0.056	0.040	80.981	-0.077	-0.077	0.000	0.000	0.000	0.000
447	A	496	ILE	0	-0.046	-0.019	86.580	-0.032	-0.032	0.000	0.000	0.000	0.000
448	A	497	CYS	0	-0.060	-0.033	89.312	-0.065	-0.065	0.000	0.000	0.000	0.000
449	A	498	TYR	0	-0.023	-0.021	87.038	-0.030	-0.030	0.000	0.000	0.000	0.000
450	A	499	ILE	0	-0.013	-0.010	86.150	-0.028	-0.028	0.000	0.000	0.000	0.000
451	A	500	MET	0	-0.029	-0.011	90.198	-0.053	-0.053	0.000	0.000	0.000	0.000
452	A	501	ALA	0	0.019	0.007	93.414	-0.043	-0.043	0.000	0.000	0.000	0.000
453	A	502	GLU	-1	-0.762	-0.830	89.671	3.629	3.629	0.000	0.000	0.000	0.000
454	A	503	ILE	0	-0.048	-0.025	92.044	-0.021	-0.021	0.000	0.000	0.000	0.000
455	A	504	CYS	0	-0.107	-0.046	94.570	-0.050	-0.050	0.000	0.000	0.000	0.000
456	A	505	ASN	0	-0.020	-0.021	95.761	-0.063	-0.063	0.000	0.000	0.000	0.000
457	A	506	ALA	0	-0.033	-0.005	95.027	0.000	0.000	0.000	0.000	0.000	0.000
458	A	507	ASN	0	-0.030	-0.019	96.745	-0.021	-0.021	0.000	0.000	0.000	0.000
459	A	508	VAL	0	0.039	0.029	97.189	-0.028	-0.028	0.000	0.000	0.000	0.000
460	A	509	PRO	0	0.005	-0.014	100.314	0.007	0.007	0.000	0.000	0.000	0.000
461	A	510	GLN	0	0.007	0.008	100.850	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	511	ILE	0	0.040	0.020	95.670	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	512	ARG	1	0.940	0.956	99.714	-3.165	-3.165	0.000	0.000	0.000	0.000
464	A	513	GLN	0	-0.048	-0.017	101.439	-0.014	-0.014	0.000	0.000	0.000	0.000
465	A	514	ARG	1	0.852	0.885	100.096	-3.255	-3.255	0.000	0.000	0.000	0.000
466	A	515	VAL	0	0.054	0.022	97.829	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	516	HIS	0	0.008	-0.003	100.557	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	517	GLN	0	-0.041	-0.005	103.844	0.000	0.000	0.000	0.000	0.000	0.000
469	A	518	ILE	0	0.016	-0.002	99.141	-0.021	-0.021	0.000	0.000	0.000	0.000
470	A	519	LEU	0	-0.029	-0.009	99.114	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	520	ASN	0	-0.043	-0.031	102.525	-0.025	-0.025	0.000	0.000	0.000	0.000
472	A	521	MET	0	-0.042	0.004	104.813	-0.011	-0.011	0.000	0.000	0.000	0.000
473	A	522	ARG	1	0.919	0.973	99.449	-3.253	-3.253	0.000	0.000	0.000	0.000
474	A	523	GLY	0	0.009	0.001	104.035	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	524	SER	0	-0.010	0.010	99.059	-0.013	-0.013	0.000	0.000	0.000	0.000
476	A	525	SER	0	0.018	0.008	101.993	-0.019	-0.019	0.000	0.000	0.000	0.000
477	A	526	ILE	0	0.065	0.021	100.122	0.029	0.029	0.000	0.000	0.000	0.000
478	A	527	LYS	1	0.934	0.942	100.620	-3.078	-3.078	0.000	0.000	0.000	0.000
479	A	528	ILE	0	0.015	0.016	97.026	0.011	0.011	0.000	0.000	0.000	0.000
480	A	529	VAL	0	0.044	0.021	95.239	0.027	0.027	0.000	0.000	0.000	0.000
481	A	530	ARG	1	0.845	0.908	95.657	-3.221	-3.221	0.000	0.000	0.000	0.000
482	A	531	HIS	0	-0.042	-0.009	96.662	0.007	0.007	0.000	0.000	0.000	0.000
483	A	532	ILE	0	0.073	0.029	91.124	0.017	0.017	0.000	0.000	0.000	0.000
484	A	533	ILE	0	0.015	0.008	91.618	0.033	0.033	0.000	0.000	0.000	0.000
485	A	534	LYS	1	0.925	0.960	91.810	-3.328	-3.328	0.000	0.000	0.000	0.000
486	A	535	GLU	-1	-0.817	-0.888	89.591	3.650	3.650	0.000	0.000	0.000	0.000
487	A	536	TYR	0	-0.003	0.001	84.418	0.040	0.040	0.000	0.000	0.000	0.000
488	A	537	ALA	0	-0.047	-0.036	87.301	0.037	0.037	0.000	0.000	0.000	0.000
489	A	538	GLU	-1	-0.923	-0.953	88.237	3.628	3.628	0.000	0.000	0.000	0.000
490	A	539	ASN	0	-0.044	-0.011	84.546	0.040	0.040	0.000	0.000	0.000	0.000
491	A	540	ILE	0	0.000	0.006	83.440	0.052	0.052	0.000	0.000	0.000	0.000
492	A	541	GLY	0	-0.047	-0.048	80.252	0.004	0.004	0.000	0.000	0.000	0.000
493	A	542	ASP	-1	-0.904	-0.952	78.894	4.160	4.160	0.000	0.000	0.000	0.000
494	A	543	GLY	0	0.098	0.058	75.560	0.050	0.050	0.000	0.000	0.000	0.000
495	A	544	ARG	1	0.764	0.853	75.328	-4.250	-4.250	0.000	0.000	0.000	0.000
496	A	545	SER	0	-0.007	-0.031	77.843	-0.039	-0.039	0.000	0.000	0.000	0.000
497	A	546	PRO	0	0.042	-0.003	79.800	-0.030	-0.030	0.000	0.000	0.000	0.000
498	A	547	GLU	-1	-0.833	-0.890	81.233	3.974	3.974	0.000	0.000	0.000	0.000
499	A	548	PHE	0	-0.024	-0.009	81.288	-0.048	-0.048	0.000	0.000	0.000	0.000
500	A	549	ARG	1	0.960	0.980	80.759	-4.035	-4.035	0.000	0.000	0.000	0.000
501	A	550	GLU	-1	-0.814	-0.870	84.801	3.598	3.598	0.000	0.000	0.000	0.000
502	A	551	ASN	0	-0.049	-0.053	86.684	-0.100	-0.100	0.000	0.000	0.000	0.000
503	A	552	GLU	-1	-0.693	-0.801	84.076	3.804	3.804	0.000	0.000	0.000	0.000
504	A	553	GLN	0	0.007	0.012	87.393	-0.014	-0.014	0.000	0.000	0.000	0.000
505	A	554	LYS	1	0.758	0.868	89.828	-3.638	-3.638	0.000	0.000	0.000	0.000
506	A	555	ARG	1	0.771	0.854	86.494	-3.786	-3.786	0.000	0.000	0.000	0.000
507	A	556	ILE	0	0.008	0.004	87.038	-0.036	-0.036	0.000	0.000	0.000	0.000
508	A	557	LEU	0	0.012	0.005	91.515	-0.047	-0.047	0.000	0.000	0.000	0.000
509	A	558	GLY	0	0.028	0.022	94.664	-0.047	-0.047	0.000	0.000	0.000	0.000
510	A	559	LEU	0	-0.027	-0.001	91.747	-0.035	-0.035	0.000	0.000	0.000	0.000
511	A	560	LEU	0	-0.009	-0.006	96.189	-0.034	-0.034	0.000	0.000	0.000	0.000
512	A	561	GLU	-1	-0.942	-0.956	98.638	3.201	3.201	0.000	0.000	0.000	0.000
513	A	562	ASN	0	-0.027	-0.016	100.058	-0.010	-0.010	0.000	0.000	0.000	0.000
514	A	563	PHE	0	-0.013	0.005	96.944	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)