FMO DATABASE

FMODB ID: 399YL

Calculation Name: 5JPZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JPZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8981631.425451
FMO2-HF: Nuclear repulsion	8781174.65831
FMO2-HF: Total energy	-200456.767141
FMO2-MP2: Total energy	-201039.23

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:92:GLY)

Summations of interaction energy for fragment #1(A:92:GLY)

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.
-1.631	0.379	0.26	-0.811	-1.457	-0.001

Interaction energy analysis for fragmet #1(A:92:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.004

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	94	GLY	0	0.065	0.039	3.765	-1.537	-0.333	0.007	-0.492	-0.717	0.001
4	A	95	ILE	0	0.043	0.022	2.787	-0.552	0.096	0.254	-0.287	-0.615	-0.002
5	A	96	LEU	0	0.011	0.008	4.507	0.581	0.739	-0.001	-0.032	-0.125	0.000
6	A	97	GLU	-1	-0.905	-0.953	6.707	0.199	0.199	0.000	0.000	0.000	0.000
7	A	98	ILE	0	0.001	-0.004	7.746	0.222	0.222	0.000	0.000	0.000	0.000
8	A	99	GLU	-1	-0.911	-0.956	9.008	-0.818	-0.818	0.000	0.000	0.000	0.000
9	A	100	ARG	1	0.890	0.951	10.785	0.329	0.329	0.000	0.000	0.000	0.000
10	A	101	LEU	0	-0.047	-0.022	12.577	0.077	0.077	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.866	-0.944	13.210	-0.285	-0.285	0.000	0.000	0.000	0.000
12	A	103	GLU	-1	-0.921	-0.951	15.249	-0.210	-0.210	0.000	0.000	0.000	0.000
13	A	104	GLN	0	-0.073	-0.064	16.907	0.018	0.018	0.000	0.000	0.000	0.000
14	A	105	LEU	0	-0.047	-0.031	18.248	0.027	0.027	0.000	0.000	0.000	0.000
15	A	106	SER	0	-0.046	-0.015	19.587	0.024	0.024	0.000	0.000	0.000	0.000
16	A	107	ILE	0	-0.072	-0.013	21.239	0.015	0.015	0.000	0.000	0.000	0.000
17	A	108	ASN	0	-0.029	-0.024	22.798	0.017	0.017	0.000	0.000	0.000	0.000
18	A	109	VAL	0	0.036	0.016	23.362	0.001	0.001	0.000	0.000	0.000	0.000
19	A	110	TYR	0	-0.031	-0.017	24.639	0.008	0.008	0.000	0.000	0.000	0.000
20	A	111	ASP	-1	-0.838	-0.916	21.970	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	112	TYR	0	0.021	0.005	22.472	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	113	ASN	0	0.045	-0.012	21.079	0.005	0.005	0.000	0.000	0.000	0.000
23	A	114	CYS	0	0.022	0.045	18.166	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	115	HIS	0	-0.001	-0.007	17.487	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	116	VAL	0	-0.020	-0.002	18.365	0.002	0.002	0.000	0.000	0.000	0.000
26	A	117	ASP	-1	-0.915	-0.952	14.894	0.059	0.059	0.000	0.000	0.000	0.000
27	A	118	LEU	0	-0.009	-0.006	13.109	0.011	0.011	0.000	0.000	0.000	0.000
28	A	119	ILE	0	-0.029	-0.015	13.750	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	120	ARG	1	0.957	0.976	12.480	-0.224	-0.224	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.052	-0.015	8.743	0.073	0.073	0.000	0.000	0.000	0.000
31	A	122	LEU	0	0.055	0.014	10.281	0.022	0.022	0.000	0.000	0.000	0.000
32	A	123	ARG	1	0.911	0.947	12.039	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	124	LEU	0	-0.100	-0.039	9.706	0.024	0.024	0.000	0.000	0.000	0.000
34	A	125	GLU	-1	-0.926	-0.966	5.676	0.114	0.114	0.000	0.000	0.000	0.000
35	A	126	GLY	0	-0.035	-0.002	9.346	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	127	GLU	-1	-0.896	-0.949	10.816	-0.263	-0.263	0.000	0.000	0.000	0.000
37	A	128	LEU	0	0.007	-0.009	13.474	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	129	THR	0	0.000	-0.015	17.132	0.003	0.003	0.000	0.000	0.000	0.000
39	A	130	LYS	1	0.858	0.934	11.990	0.307	0.307	0.000	0.000	0.000	0.000
40	A	131	VAL	0	0.043	0.033	14.966	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	132	ARG	1	0.906	0.972	17.281	0.021	0.021	0.000	0.000	0.000	0.000
42	A	133	MET	0	0.032	0.005	19.927	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	134	ALA	0	-0.022	0.009	17.589	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	135	ARG	1	0.894	0.919	19.720	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	136	GLN	0	-0.058	-0.027	22.166	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	137	LYS	1	0.984	0.981	20.159	0.101	0.101	0.000	0.000	0.000	0.000
47	A	138	MET	0	0.031	0.037	22.374	0.004	0.004	0.000	0.000	0.000	0.000
48	A	139	SER	0	-0.084	-0.031	24.397	0.005	0.005	0.000	0.000	0.000	0.000
49	A	140	GLU	-1	-0.977	-0.994	27.310	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	141	ILE	0	-0.054	-0.006	26.462	0.001	0.001	0.000	0.000	0.000	0.000
51	A	142	PHE	0	-0.001	-0.022	25.344	0.004	0.004	0.000	0.000	0.000	0.000
52	A	143	PRO	0	-0.069	-0.035	29.381	0.000	0.000	0.000	0.000	0.000	0.000
53	A	144	LEU	0	-0.021	-0.007	25.765	0.000	0.000	0.000	0.000	0.000	0.000
54	A	145	THR	0	0.010	-0.006	28.338	0.001	0.001	0.000	0.000	0.000	0.000
55	A	146	GLU	-1	-0.783	-0.913	29.729	0.030	0.030	0.000	0.000	0.000	0.000
56	A	147	GLU	-1	-0.847	-0.938	26.976	0.041	0.041	0.000	0.000	0.000	0.000
57	A	148	LEU	0	0.018	0.013	23.976	0.003	0.003	0.000	0.000	0.000	0.000
58	A	149	TRP	0	-0.007	0.001	25.508	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	150	LEU	0	-0.022	-0.006	28.037	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	151	GLU	-1	-0.963	-0.972	21.272	0.080	0.080	0.000	0.000	0.000	0.000
61	A	152	TRP	0	-0.094	-0.046	23.630	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	153	LEU	0	0.012	-0.001	24.616	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	154	HIS	0	0.023	0.006	25.764	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	155	ASP	-1	-0.836	-0.902	20.430	0.069	0.069	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.849	-0.953	23.692	0.000	0.000	0.000	0.000	0.000	0.000
66	A	157	ILE	0	-0.034	-0.011	25.876	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	158	SER	0	-0.085	-0.049	24.155	0.001	0.001	0.000	0.000	0.000	0.000
68	A	159	MET	0	-0.063	-0.016	20.477	0.002	0.002	0.000	0.000	0.000	0.000
69	A	160	ALA	0	0.007	0.030	25.177	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	161	GLN	0	-0.078	-0.050	25.483	0.007	0.007	0.000	0.000	0.000	0.000
71	A	162	ASP	-1	-0.867	-0.946	30.151	0.001	0.001	0.000	0.000	0.000	0.000
72	A	163	GLY	0	-0.024	-0.016	33.331	0.001	0.001	0.000	0.000	0.000	0.000
73	A	164	LEU	0	-0.027	-0.020	33.321	0.000	0.000	0.000	0.000	0.000	0.000
74	A	165	ASP	-1	-0.780	-0.891	28.513	0.003	0.003	0.000	0.000	0.000	0.000
75	A	166	ARG	1	0.845	0.925	31.653	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	167	GLU	-1	-0.941	-0.988	34.451	0.003	0.003	0.000	0.000	0.000	0.000
77	A	168	HIS	0	-0.010	0.001	30.371	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	169	VAL	0	0.037	0.020	29.818	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	170	TYR	0	-0.083	-0.050	32.001	0.002	0.002	0.000	0.000	0.000	0.000
80	A	171	ASP	-1	-0.879	-0.935	33.545	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	172	LEU	0	-0.040	-0.013	27.636	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	173	PHE	0	0.065	0.015	31.820	0.001	0.001	0.000	0.000	0.000	0.000
83	A	174	GLU	-1	-0.840	-0.852	34.139	0.003	0.003	0.000	0.000	0.000	0.000
84	A	175	LYS	1	0.879	0.937	28.606	0.018	0.018	0.000	0.000	0.000	0.000
85	A	176	ALA	0	0.015	0.015	31.818	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	177	VAL	0	-0.069	-0.053	33.077	0.001	0.001	0.000	0.000	0.000	0.000
87	A	178	LYS	1	0.800	0.907	36.083	0.001	0.001	0.000	0.000	0.000	0.000
88	A	179	ASP	-1	-0.788	-0.873	31.928	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	180	TYR	0	-0.042	-0.083	32.866	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	181	ILE	0	0.009	0.014	37.061	0.000	0.000	0.000	0.000	0.000	0.000
91	A	182	CYS	0	-0.003	0.017	35.555	0.001	0.001	0.000	0.000	0.000	0.000
92	A	183	PRO	0	-0.003	-0.014	37.266	0.000	0.000	0.000	0.000	0.000	0.000
93	A	184	ASN	0	0.012	0.015	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	185	ILE	0	0.037	0.023	32.227	0.001	0.001	0.000	0.000	0.000	0.000
95	A	186	TRP	0	-0.004	-0.008	35.089	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	187	LEU	0	0.004	0.009	37.893	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	188	GLU	-1	-0.912	-0.967	33.090	0.040	0.040	0.000	0.000	0.000	0.000
98	A	189	TYR	0	-0.088	-0.076	35.803	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	190	GLY	0	0.057	0.019	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	191	GLN	0	0.021	0.043	36.309	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	192	TYR	0	0.094	0.052	32.993	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	193	SER	0	-0.145	-0.114	36.600	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	194	VAL	0	0.053	0.020	39.502	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	195	GLY	0	-0.020	-0.008	38.406	0.000	0.000	0.000	0.000	0.000	0.000
105	A	196	GLY	0	-0.075	-0.058	39.483	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	197	ILE	0	-0.019	0.005	41.276	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	198	GLY	0	-0.002	0.006	44.289	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	199	GLN	0	0.021	0.010	42.408	0.000	0.000	0.000	0.000	0.000	0.000
109	A	200	LYS	1	0.914	0.958	40.557	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	201	GLY	0	0.018	0.026	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	202	GLY	0	-0.015	-0.012	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	203	LEU	0	0.058	0.022	45.149	0.001	0.001	0.000	0.000	0.000	0.000
113	A	204	GLU	-1	-0.903	-0.956	47.674	0.008	0.008	0.000	0.000	0.000	0.000
114	A	205	LYS	1	0.875	0.954	40.419	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.040	0.032	43.255	0.000	0.000	0.000	0.000	0.000	0.000
116	A	207	ARG	1	0.931	0.957	44.750	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	208	SER	0	-0.058	-0.010	45.564	0.000	0.000	0.000	0.000	0.000	0.000
118	A	209	VAL	0	0.022	0.002	40.290	0.000	0.000	0.000	0.000	0.000	0.000
119	A	210	PHE	0	0.056	0.018	42.458	0.000	0.000	0.000	0.000	0.000	0.000
120	A	211	GLU	-1	-0.848	-0.915	45.318	0.010	0.010	0.000	0.000	0.000	0.000
121	A	212	ARG	1	0.773	0.865	40.860	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	213	ALA	0	0.034	0.020	42.621	0.000	0.000	0.000	0.000	0.000	0.000
123	A	214	LEU	0	-0.032	-0.005	43.887	0.001	0.001	0.000	0.000	0.000	0.000
124	A	215	SER	0	-0.049	-0.020	47.215	0.000	0.000	0.000	0.000	0.000	0.000
125	A	216	SER	0	-0.073	-0.008	42.938	0.000	0.000	0.000	0.000	0.000	0.000
126	A	217	VAL	0	0.027	-0.009	41.668	0.000	0.000	0.000	0.000	0.000	0.000
127	A	218	GLY	0	0.038	0.012	45.013	0.001	0.001	0.000	0.000	0.000	0.000
128	A	219	LEU	0	0.007	-0.019	47.994	0.000	0.000	0.000	0.000	0.000	0.000
129	A	220	HIS	0	-0.048	-0.024	42.493	0.000	0.000	0.000	0.000	0.000	0.000
130	A	221	MET	0	0.009	0.020	46.993	0.001	0.001	0.000	0.000	0.000	0.000
131	A	222	THR	0	-0.012	-0.019	43.885	0.001	0.001	0.000	0.000	0.000	0.000
132	A	223	LYS	1	0.968	0.968	38.136	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	224	GLY	0	0.054	0.046	43.301	0.000	0.000	0.000	0.000	0.000	0.000
134	A	225	LEU	0	0.009	0.013	45.704	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.072	0.039	41.988	0.000	0.000	0.000	0.000	0.000	0.000
136	A	227	LEU	0	-0.018	-0.009	41.372	0.000	0.000	0.000	0.000	0.000	0.000
137	A	228	TRP	0	-0.058	-0.045	44.466	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	229	GLU	-1	-0.927	-0.960	46.138	0.026	0.026	0.000	0.000	0.000	0.000
139	A	230	ALA	0	0.082	0.041	43.002	0.000	0.000	0.000	0.000	0.000	0.000
140	A	231	TYR	0	-0.113	-0.057	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	232	ARG	1	0.859	0.887	47.261	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	233	GLU	-1	-0.895	-0.931	44.516	0.028	0.028	0.000	0.000	0.000	0.000
143	A	234	PHE	0	-0.025	-0.002	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	235	GLU	-1	-0.853	-0.954	47.317	0.013	0.013	0.000	0.000	0.000	0.000
145	A	236	SER	0	-0.116	-0.060	50.003	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	237	ALA	0	0.003	-0.003	48.261	0.000	0.000	0.000	0.000	0.000	0.000
147	A	238	ILE	0	-0.053	-0.004	49.638	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	VAL	0	-0.023	-0.015	51.518	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	240	GLU	-1	-0.932	-0.971	54.434	0.012	0.012	0.000	0.000	0.000	0.000
150	A	241	ALA	0	-0.061	-0.027	56.894	0.000	0.000	0.000	0.000	0.000	0.000
151	A	242	ALA	0	0.007	-0.006	59.266	0.000	0.000	0.000	0.000	0.000	0.000
152	A	243	ARG	1	0.878	0.954	60.024	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	244	LEU	0	0.082	0.040	57.202	0.000	0.000	0.000	0.000	0.000	0.000
154	A	245	GLU	-1	-0.878	-0.951	59.356	0.011	0.011	0.000	0.000	0.000	0.000
155	A	246	LYS	1	0.890	0.943	54.319	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	247	VAL	0	0.078	0.043	53.967	0.000	0.000	0.000	0.000	0.000	0.000
157	A	248	HIS	0	0.106	0.111	55.743	0.000	0.000	0.000	0.000	0.000	0.000
158	A	249	SER	0	-0.068	-0.025	57.588	0.000	0.000	0.000	0.000	0.000	0.000
159	A	250	LEU	0	0.029	0.016	51.321	0.000	0.000	0.000	0.000	0.000	0.000
160	A	251	PHE	0	0.017	0.012	54.385	0.000	0.000	0.000	0.000	0.000	0.000
161	A	252	ARG	1	0.881	0.935	56.297	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	253	ARG	1	0.829	0.921	52.523	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	254	GLN	0	0.099	0.075	51.789	0.000	0.000	0.000	0.000	0.000	0.000
164	A	255	LEU	0	0.011	0.007	54.570	0.000	0.000	0.000	0.000	0.000	0.000
165	A	256	ALA	0	-0.096	-0.043	57.640	0.000	0.000	0.000	0.000	0.000	0.000
166	A	257	ILE	0	-0.024	-0.001	52.097	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	258	PRO	0	-0.052	-0.020	54.585	0.001	0.001	0.000	0.000	0.000	0.000
168	A	259	LEU	0	0.000	-0.019	49.311	0.000	0.000	0.000	0.000	0.000	0.000
169	A	260	TYR	0	0.009	-0.026	49.020	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	261	ASP	-1	-0.893	-0.929	50.982	0.025	0.025	0.000	0.000	0.000	0.000
171	A	262	MET	0	-0.027	0.026	53.029	0.000	0.000	0.000	0.000	0.000	0.000
172	A	263	GLU	-1	-0.874	-0.938	54.849	0.019	0.019	0.000	0.000	0.000	0.000
173	A	264	ALA	0	-0.002	0.009	53.374	0.000	0.000	0.000	0.000	0.000	0.000
174	A	265	THR	0	0.017	-0.010	52.344	0.000	0.000	0.000	0.000	0.000	0.000
175	A	266	PHE	0	-0.057	-0.031	55.217	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	267	ALA	0	-0.070	-0.097	58.260	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	268	GLU	-1	-0.950	-0.881	53.111	0.021	0.021	0.000	0.000	0.000	0.000
178	A	269	TYR	0	-0.037	-0.073	57.305	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	270	GLU	-1	-0.894	-0.958	59.027	0.014	0.014	0.000	0.000	0.000	0.000
180	A	271	GLH	0	0.024	-0.019	59.509	0.000	0.000	0.000	0.000	0.000	0.000
181	A	272	TRP	0	-0.032	-0.022	56.670	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	273	SER	0	-0.063	-0.040	59.868	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	274	GLU	-1	-0.937	-0.957	62.723	0.015	0.015	0.000	0.000	0.000	0.000
184	A	275	ASP	-1	-0.969	-0.986	65.579	0.011	0.011	0.000	0.000	0.000	0.000
185	A	276	PRO	0	-0.054	-0.010	66.907	0.000	0.000	0.000	0.000	0.000	0.000
186	A	277	ILE	0	0.039	0.008	63.102	0.000	0.000	0.000	0.000	0.000	0.000
187	A	278	PRO	0	-0.076	-0.042	65.060	0.000	0.000	0.000	0.000	0.000	0.000
188	A	279	GLU	-1	-0.857	-0.942	67.512	0.009	0.009	0.000	0.000	0.000	0.000
189	A	280	SER	0	-0.066	-0.039	67.274	0.000	0.000	0.000	0.000	0.000	0.000
190	A	281	VAL	0	0.056	0.012	62.422	0.000	0.000	0.000	0.000	0.000	0.000
191	A	282	ILE	0	0.070	0.060	63.617	0.000	0.000	0.000	0.000	0.000	0.000
192	A	283	GLN	0	0.002	0.011	65.359	0.000	0.000	0.000	0.000	0.000	0.000
193	A	284	ASN	0	-0.002	-0.006	61.781	0.000	0.000	0.000	0.000	0.000	0.000
194	A	285	TYR	0	0.130	0.067	58.787	0.000	0.000	0.000	0.000	0.000	0.000
195	A	286	ASN	0	-0.025	-0.019	61.353	0.001	0.001	0.000	0.000	0.000	0.000
196	A	287	LYS	1	0.827	0.908	63.069	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	288	ALA	0	0.059	0.037	57.878	0.000	0.000	0.000	0.000	0.000	0.000
198	A	289	LEU	0	0.038	0.009	58.665	0.000	0.000	0.000	0.000	0.000	0.000
199	A	290	GLN	0	0.030	0.018	60.087	0.000	0.000	0.000	0.000	0.000	0.000
200	A	291	GLN	0	-0.080	-0.057	57.988	0.000	0.000	0.000	0.000	0.000	0.000
201	A	292	LEU	0	0.039	0.020	53.476	0.000	0.000	0.000	0.000	0.000	0.000
202	A	293	GLU	-1	-0.943	-0.985	56.187	0.015	0.015	0.000	0.000	0.000	0.000
203	A	294	LYS	1	0.803	0.934	58.292	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	295	TYR	0	-0.149	-0.179	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	296	LYS	1	0.916	0.998	52.657	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	297	PRO	0	0.058	0.030	52.797	0.001	0.001	0.000	0.000	0.000	0.000
207	A	298	TYR	0	-0.021	-0.011	51.841	0.000	0.000	0.000	0.000	0.000	0.000
208	A	299	GLU	-1	-0.764	-0.880	48.002	0.020	0.020	0.000	0.000	0.000	0.000
209	A	300	GLU	-1	-0.908	-0.971	47.952	0.022	0.022	0.000	0.000	0.000	0.000
210	A	301	ALA	0	0.013	0.020	49.109	0.001	0.001	0.000	0.000	0.000	0.000
211	A	302	LEU	0	-0.034	-0.025	44.752	0.001	0.001	0.000	0.000	0.000	0.000
212	A	303	LEU	0	-0.060	-0.030	43.363	0.001	0.001	0.000	0.000	0.000	0.000
213	A	304	GLN	0	-0.044	-0.022	44.636	0.001	0.001	0.000	0.000	0.000	0.000
214	A	305	ALA	0	-0.021	0.013	45.224	0.001	0.001	0.000	0.000	0.000	0.000
215	A	306	GLU	-1	-0.956	-0.979	39.079	0.032	0.032	0.000	0.000	0.000	0.000
216	A	307	ALA	0	-0.037	-0.019	37.502	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	308	PRO	0	0.019	0.006	37.452	0.001	0.001	0.000	0.000	0.000	0.000
218	A	309	ARG	1	0.948	0.990	39.892	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	310	LEU	0	0.055	0.050	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	311	ALA	0	0.038	0.008	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	312	GLU	-1	-0.836	-0.909	46.529	0.017	0.017	0.000	0.000	0.000	0.000
222	A	313	TYR	0	-0.043	-0.035	41.313	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	314	GLN	0	-0.044	-0.024	47.010	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	315	ALA	0	0.009	0.018	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	316	TYR	0	-0.080	-0.065	49.373	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	317	ILE	0	-0.019	-0.015	46.924	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	318	ASP	-1	-0.886	-0.940	51.217	0.006	0.006	0.000	0.000	0.000	0.000
228	A	319	PHE	0	-0.028	-0.017	54.546	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	320	GLU	-1	-0.666	-0.765	52.232	0.010	0.010	0.000	0.000	0.000	0.000
230	A	321	MET	0	-0.044	-0.016	54.205	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	322	LYS	1	0.884	0.946	56.032	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	323	ILE	0	-0.081	-0.044	57.976	0.000	0.000	0.000	0.000	0.000	0.000
233	A	324	GLY	0	-0.033	-0.003	57.969	0.000	0.000	0.000	0.000	0.000	0.000
234	A	325	ASP	-1	-0.865	-0.946	56.243	0.007	0.007	0.000	0.000	0.000	0.000
235	A	326	PRO	0	0.010	-0.009	54.675	0.000	0.000	0.000	0.000	0.000	0.000
236	A	327	ALA	0	0.042	0.026	51.901	0.000	0.000	0.000	0.000	0.000	0.000
237	A	328	ARG	1	0.887	0.948	50.753	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	329	ILE	0	0.009	0.004	50.873	0.001	0.001	0.000	0.000	0.000	0.000
239	A	330	GLN	0	-0.009	-0.009	48.256	0.000	0.000	0.000	0.000	0.000	0.000
240	A	331	LEU	0	-0.008	0.015	45.631	0.001	0.001	0.000	0.000	0.000	0.000
241	A	332	ILE	0	-0.021	0.002	45.880	0.001	0.001	0.000	0.000	0.000	0.000
242	A	333	PHE	0	0.041	0.001	46.155	0.000	0.000	0.000	0.000	0.000	0.000
243	A	334	GLU	-1	-0.778	-0.858	41.305	0.005	0.005	0.000	0.000	0.000	0.000
244	A	335	ARG	1	0.788	0.885	41.391	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	336	ALA	0	0.043	0.023	41.564	0.001	0.001	0.000	0.000	0.000	0.000
246	A	337	LEU	0	-0.019	-0.020	40.095	0.000	0.000	0.000	0.000	0.000	0.000
247	A	338	VAL	0	-0.062	-0.030	36.781	0.000	0.000	0.000	0.000	0.000	0.000
248	A	339	GLU	-1	-0.838	-0.926	35.968	0.028	0.028	0.000	0.000	0.000	0.000
249	A	340	ASN	0	-0.101	-0.058	37.340	0.000	0.000	0.000	0.000	0.000	0.000
250	A	341	CYS	0	0.000	0.007	34.130	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	342	LEU	0	0.068	0.014	32.555	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	343	VAL	0	0.001	0.005	36.949	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	344	PRO	0	0.057	0.035	40.489	0.000	0.000	0.000	0.000	0.000	0.000
254	A	345	ASP	-1	-0.861	-0.960	42.175	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	346	LEU	0	-0.067	-0.019	42.266	0.000	0.000	0.000	0.000	0.000	0.000
256	A	347	TRP	0	0.043	0.014	38.338	0.000	0.000	0.000	0.000	0.000	0.000
257	A	348	ILE	0	-0.034	-0.009	44.091	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	349	ARG	1	0.804	0.914	47.297	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	350	TYR	0	-0.017	-0.027	44.140	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	351	SER	0	0.028	0.012	46.331	0.000	0.000	0.000	0.000	0.000	0.000
261	A	352	GLN	0	0.019	-0.001	48.174	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	353	TYR	0	0.011	0.007	51.322	0.000	0.000	0.000	0.000	0.000	0.000
263	A	354	LEU	0	0.030	0.006	48.406	0.000	0.000	0.000	0.000	0.000	0.000
264	A	355	ASP	-1	-0.906	-0.946	51.599	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	356	ARG	1	0.801	0.885	53.360	0.003	0.003	0.000	0.000	0.000	0.000
266	A	357	GLN	0	-0.042	-0.044	55.890	0.000	0.000	0.000	0.000	0.000	0.000
267	A	358	LEU	0	0.019	0.051	51.871	0.000	0.000	0.000	0.000	0.000	0.000
268	A	359	LYS	1	0.828	0.925	55.407	0.002	0.002	0.000	0.000	0.000	0.000
269	A	360	VAL	0	0.030	0.027	51.442	0.000	0.000	0.000	0.000	0.000	0.000
270	A	361	LYS	1	0.976	0.988	50.391	0.009	0.009	0.000	0.000	0.000	0.000
271	A	362	ASP	-1	-0.880	-0.946	47.810	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	363	LEU	0	-0.001	-0.009	46.849	0.000	0.000	0.000	0.000	0.000	0.000
273	A	364	VAL	0	0.009	0.004	46.859	0.000	0.000	0.000	0.000	0.000	0.000
274	A	365	LEU	0	-0.002	-0.003	46.127	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	366	SER	0	-0.039	-0.004	43.012	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	367	VAL	0	0.027	0.007	42.297	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	368	HIS	0	0.007	-0.008	42.928	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	369	ASN	0	-0.032	-0.013	38.758	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	370	ARG	1	0.817	0.868	38.111	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	371	ALA	0	0.026	0.021	38.201	0.000	0.000	0.000	0.000	0.000	0.000
281	A	372	ILE	0	-0.052	-0.024	38.319	0.000	0.000	0.000	0.000	0.000	0.000
282	A	373	ARG	1	0.870	0.943	31.157	0.014	0.014	0.000	0.000	0.000	0.000
283	A	374	ASN	0	0.030	0.068	34.169	0.001	0.001	0.000	0.000	0.000	0.000
284	A	375	CYS	0	-0.048	-0.008	35.039	0.001	0.001	0.000	0.000	0.000	0.000
285	A	376	PRO	0	0.001	0.015	33.953	0.000	0.000	0.000	0.000	0.000	0.000
286	A	377	TRP	0	0.089	0.042	33.507	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	378	THR	0	-0.008	-0.014	38.043	0.001	0.001	0.000	0.000	0.000	0.000
288	A	379	VAL	0	0.046	0.046	41.682	0.001	0.001	0.000	0.000	0.000	0.000
289	A	380	ALA	0	0.060	0.023	43.739	0.000	0.000	0.000	0.000	0.000	0.000
290	A	381	LEU	0	-0.046	-0.022	40.934	0.001	0.001	0.000	0.000	0.000	0.000
291	A	382	TRP	0	0.030	0.002	37.715	0.000	0.000	0.000	0.000	0.000	0.000
292	A	383	SER	0	0.008	0.009	44.184	0.000	0.000	0.000	0.000	0.000	0.000
293	A	384	ARG	1	0.870	0.935	47.245	0.006	0.006	0.000	0.000	0.000	0.000
294	A	385	TYR	0	0.030	0.029	41.455	0.000	0.000	0.000	0.000	0.000	0.000
295	A	386	LEU	0	0.021	0.006	46.341	0.000	0.000	0.000	0.000	0.000	0.000
296	A	387	LEU	0	-0.016	-0.004	48.441	0.001	0.001	0.000	0.000	0.000	0.000
297	A	388	ALA	0	-0.025	0.001	48.845	0.001	0.001	0.000	0.000	0.000	0.000
298	A	389	MET	0	-0.036	-0.022	45.825	0.000	0.000	0.000	0.000	0.000	0.000
299	A	390	GLU	-1	-0.813	-0.902	50.092	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	391	ARG	1	0.886	0.937	53.370	0.007	0.007	0.000	0.000	0.000	0.000
301	A	392	HIS	0	-0.053	-0.025	51.982	0.000	0.000	0.000	0.000	0.000	0.000
302	A	393	GLY	0	0.019	0.012	53.929	0.000	0.000	0.000	0.000	0.000	0.000
303	A	394	VAL	0	-0.087	-0.037	47.883	0.000	0.000	0.000	0.000	0.000	0.000
304	A	395	ASP	-1	-0.893	-0.950	49.222	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	396	HIS	0	0.093	0.063	49.643	0.000	0.000	0.000	0.000	0.000	0.000
306	A	397	GLN	0	0.037	0.006	46.454	0.000	0.000	0.000	0.000	0.000	0.000
307	A	398	VAL	0	0.041	0.024	44.125	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	399	ILE	0	0.049	0.059	44.941	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	400	SER	0	-0.027	-0.015	46.113	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	401	VAL	0	0.025	0.015	40.541	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	402	THR	0	-0.074	-0.089	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	403	PHE	0	0.023	0.009	42.136	0.000	0.000	0.000	0.000	0.000	0.000
313	A	404	GLU	-1	-0.814	-0.891	40.869	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	405	LYS	1	0.901	0.951	37.068	0.023	0.023	0.000	0.000	0.000	0.000
315	A	406	ALA	0	0.004	-0.001	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	407	LEU	0	-0.060	-0.028	40.219	0.000	0.000	0.000	0.000	0.000	0.000
317	A	408	ASN	0	-0.025	-0.016	35.568	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	409	ALA	0	-0.036	0.011	35.472	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	410	GLY	0	0.023	0.006	35.232	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	411	PHE	0	-0.036	-0.011	36.190	0.002	0.002	0.000	0.000	0.000	0.000
321	A	412	ILE	0	0.011	0.000	37.136	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	413	GLN	0	0.015	0.013	39.641	0.001	0.001	0.000	0.000	0.000	0.000
323	A	414	ALA	0	0.052	0.043	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	415	THR	0	0.013	-0.014	45.436	0.000	0.000	0.000	0.000	0.000	0.000
325	A	416	ASP	-1	-0.846	-0.928	43.560	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	417	TYR	0	0.037	0.015	38.861	0.000	0.000	0.000	0.000	0.000	0.000
327	A	418	VAL	0	0.012	0.006	45.589	0.000	0.000	0.000	0.000	0.000	0.000
328	A	419	GLU	-1	-0.916	-0.952	47.839	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	420	ILE	0	-0.004	-0.007	44.296	0.001	0.001	0.000	0.000	0.000	0.000
330	A	421	TRP	0	0.017	-0.004	45.945	0.001	0.001	0.000	0.000	0.000	0.000
331	A	422	GLN	0	-0.014	-0.006	49.117	0.001	0.001	0.000	0.000	0.000	0.000
332	A	423	ALA	0	-0.003	0.011	49.240	0.001	0.001	0.000	0.000	0.000	0.000
333	A	424	TYR	0	-0.012	-0.006	48.493	0.000	0.000	0.000	0.000	0.000	0.000
334	A	425	LEU	0	0.015	0.000	50.556	0.000	0.000	0.000	0.000	0.000	0.000
335	A	426	ASP	-1	-0.949	-0.977	53.736	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	427	TYR	0	-0.075	-0.061	51.947	0.001	0.001	0.000	0.000	0.000	0.000
337	A	428	LEU	0	-0.008	-0.018	52.044	0.000	0.000	0.000	0.000	0.000	0.000
338	A	429	ARG	1	0.960	0.997	55.226	0.012	0.012	0.000	0.000	0.000	0.000
339	A	430	ARG	1	0.750	0.864	55.230	0.012	0.012	0.000	0.000	0.000	0.000
340	A	431	ARG	1	0.913	0.972	54.705	0.017	0.017	0.000	0.000	0.000	0.000
341	A	432	VAL	0	-0.028	-0.010	59.219	0.000	0.000	0.000	0.000	0.000	0.000
342	A	433	ASP	-1	-0.933	-0.960	62.089	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	434	PHE	0	-0.005	-0.034	62.498	0.000	0.000	0.000	0.000	0.000	0.000
344	A	435	LYS	1	0.888	0.958	67.299	0.009	0.009	0.000	0.000	0.000	0.000
345	A	436	GLN	0	0.018	0.009	67.932	0.000	0.000	0.000	0.000	0.000	0.000
346	A	437	ASP	-1	-0.927	-0.944	68.836	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	438	SER	0	-0.041	-0.034	65.159	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	439	SER	0	0.008	0.007	62.745	0.000	0.000	0.000	0.000	0.000	0.000
349	A	440	LYS	1	0.948	0.981	57.048	0.016	0.016	0.000	0.000	0.000	0.000
350	A	441	GLU	-1	-0.838	-0.931	58.118	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	442	LEU	0	0.013	0.009	58.602	0.000	0.000	0.000	0.000	0.000	0.000
352	A	443	GLU	-1	-0.908	-0.963	58.906	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	444	GLU	-1	-0.894	-0.960	54.272	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	445	LEU	0	-0.023	0.009	54.855	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	446	ARG	1	0.807	0.851	56.097	0.015	0.015	0.000	0.000	0.000	0.000
356	A	447	ALA	0	0.009	0.007	53.951	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	448	ALA	0	0.008	0.004	51.836	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	449	PHE	0	0.016	-0.002	52.241	0.000	0.000	0.000	0.000	0.000	0.000
359	A	450	THR	0	-0.047	-0.029	53.702	0.000	0.000	0.000	0.000	0.000	0.000
360	A	451	ARG	1	0.826	0.912	43.997	0.029	0.029	0.000	0.000	0.000	0.000
361	A	452	ALA	0	0.019	0.012	49.237	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	453	LEU	0	-0.054	-0.037	49.955	0.000	0.000	0.000	0.000	0.000	0.000
363	A	454	GLU	-1	-0.910	-0.958	48.302	-0.030	-0.030	0.000	0.000	0.000	0.000
364	A	455	TYR	0	0.042	0.013	41.661	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	456	LEU	0	-0.049	-0.043	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	457	LYS	1	0.922	0.967	47.852	0.026	0.026	0.000	0.000	0.000	0.000
367	A	458	GLN	0	-0.021	0.003	44.503	0.001	0.001	0.000	0.000	0.000	0.000
368	A	459	GLU	-1	-0.844	-0.926	41.041	-0.038	-0.038	0.000	0.000	0.000	0.000
369	A	460	VAL	0	-0.089	-0.046	42.029	0.000	0.000	0.000	0.000	0.000	0.000
370	A	461	GLU	-1	-0.881	-0.947	44.016	-0.025	-0.025	0.000	0.000	0.000	0.000
371	A	462	GLU	-1	-0.947	-0.975	41.468	-0.040	-0.040	0.000	0.000	0.000	0.000
372	A	463	ARG	1	0.806	0.917	35.693	0.035	0.035	0.000	0.000	0.000	0.000
373	A	464	PHE	0	-0.067	-0.042	40.177	0.000	0.000	0.000	0.000	0.000	0.000
374	A	465	ASN	0	-0.102	-0.037	42.695	0.002	0.002	0.000	0.000	0.000	0.000
375	A	466	GLU	-1	-0.933	-0.974	45.505	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	467	SER	0	-0.008	-0.001	47.929	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	468	GLY	0	0.048	0.035	48.438	0.000	0.000	0.000	0.000	0.000	0.000
378	A	469	ASP	-1	-0.812	-0.912	49.021	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	470	PRO	0	-0.023	-0.014	52.588	0.000	0.000	0.000	0.000	0.000	0.000
380	A	471	SER	0	-0.007	-0.074	54.644	0.000	0.000	0.000	0.000	0.000	0.000
381	A	472	CYS	0	-0.049	0.045	56.345	0.000	0.000	0.000	0.000	0.000	0.000
382	A	473	VAL	0	0.086	0.043	55.398	0.000	0.000	0.000	0.000	0.000	0.000
383	A	474	ILE	0	-0.004	0.000	52.569	0.001	0.001	0.000	0.000	0.000	0.000
384	A	475	MET	0	-0.018	-0.009	56.065	0.000	0.000	0.000	0.000	0.000	0.000
385	A	476	GLN	0	0.015	-0.001	58.639	0.001	0.001	0.000	0.000	0.000	0.000
386	A	477	ASN	0	-0.015	-0.012	57.408	0.001	0.001	0.000	0.000	0.000	0.000
387	A	478	TRP	0	-0.027	-0.016	57.440	0.000	0.000	0.000	0.000	0.000	0.000
388	A	479	ALA	0	0.034	0.014	60.689	0.000	0.000	0.000	0.000	0.000	0.000
389	A	480	ARG	1	0.906	0.944	61.350	0.012	0.012	0.000	0.000	0.000	0.000
390	A	481	ILE	0	-0.041	-0.015	60.399	0.001	0.001	0.000	0.000	0.000	0.000
391	A	482	GLU	-1	-0.723	-0.822	62.971	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	483	ALA	0	0.014	0.006	65.882	0.000	0.000	0.000	0.000	0.000	0.000
393	A	484	ARG	1	0.875	0.956	68.339	0.009	0.009	0.000	0.000	0.000	0.000
394	A	485	LEU	0	-0.075	-0.037	64.690	0.000	0.000	0.000	0.000	0.000	0.000
395	A	486	CYS	0	-0.029	0.006	65.244	0.000	0.000	0.000	0.000	0.000	0.000
396	A	487	ASN	0	0.019	0.015	68.626	0.001	0.001	0.000	0.000	0.000	0.000
397	A	488	ASN	0	-0.070	-0.036	65.806	0.000	0.000	0.000	0.000	0.000	0.000
398	A	489	MET	0	0.091	0.040	68.761	0.000	0.000	0.000	0.000	0.000	0.000
399	A	490	GLN	0	-0.062	-0.035	68.113	0.000	0.000	0.000	0.000	0.000	0.000
400	A	491	LYS	1	0.994	1.003	60.374	0.018	0.018	0.000	0.000	0.000	0.000
401	A	492	ALA	0	0.032	0.018	65.205	0.000	0.000	0.000	0.000	0.000	0.000
402	A	493	ARG	1	0.850	0.907	66.428	0.011	0.011	0.000	0.000	0.000	0.000
403	A	494	GLU	-1	-0.866	-0.928	64.425	-0.016	-0.016	0.000	0.000	0.000	0.000
404	A	495	LEU	0	-0.042	-0.026	60.005	0.000	0.000	0.000	0.000	0.000	0.000
405	A	496	TRP	0	0.056	0.006	62.511	0.000	0.000	0.000	0.000	0.000	0.000
406	A	497	ASP	-1	-0.911	-0.934	64.892	-0.014	-0.014	0.000	0.000	0.000	0.000
407	A	498	SER	0	-0.072	-0.049	59.463	0.000	0.000	0.000	0.000	0.000	0.000
408	A	499	ILE	0	-0.033	-0.019	60.413	0.000	0.000	0.000	0.000	0.000	0.000
409	A	500	MET	0	-0.026	-0.016	61.444	0.000	0.000	0.000	0.000	0.000	0.000
410	A	501	THR	0	-0.058	-0.016	61.132	0.000	0.000	0.000	0.000	0.000	0.000
411	A	502	ARG	1	0.935	0.986	53.325	0.019	0.019	0.000	0.000	0.000	0.000
412	A	503	GLY	0	0.008	0.000	58.975	0.000	0.000	0.000	0.000	0.000	0.000
413	A	504	ASN	0	-0.027	-0.033	59.034	0.001	0.001	0.000	0.000	0.000	0.000
414	A	505	ALA	0	0.040	0.014	62.625	0.001	0.001	0.000	0.000	0.000	0.000
415	A	506	LYS	1	0.923	0.969	61.411	0.012	0.012	0.000	0.000	0.000	0.000
416	A	507	TYR	0	0.002	0.017	60.383	0.001	0.001	0.000	0.000	0.000	0.000
417	A	508	ALA	0	0.059	0.032	66.733	0.000	0.000	0.000	0.000	0.000	0.000
418	A	509	ASN	0	0.039	0.008	64.543	0.000	0.000	0.000	0.000	0.000	0.000
419	A	510	MET	0	0.001	0.014	61.276	0.000	0.000	0.000	0.000	0.000	0.000
420	A	511	TRP	0	-0.008	-0.014	66.426	0.000	0.000	0.000	0.000	0.000	0.000
421	A	512	LEU	0	0.002	-0.007	69.762	0.000	0.000	0.000	0.000	0.000	0.000
422	A	513	GLU	-1	-0.971	-0.972	65.484	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	514	TYR	0	-0.077	-0.062	68.202	0.000	0.000	0.000	0.000	0.000	0.000
424	A	515	TYR	0	0.028	0.002	69.524	0.000	0.000	0.000	0.000	0.000	0.000
425	A	516	ASN	0	0.012	-0.009	71.366	0.000	0.000	0.000	0.000	0.000	0.000
426	A	517	LEU	0	-0.012	0.004	67.474	0.000	0.000	0.000	0.000	0.000	0.000
427	A	518	GLU	-1	-0.768	-0.862	71.350	-0.011	-0.011	0.000	0.000	0.000	0.000
428	A	519	ARG	1	0.937	0.975	74.000	0.007	0.007	0.000	0.000	0.000	0.000
429	A	520	ALA	0	-0.099	-0.037	73.322	0.000	0.000	0.000	0.000	0.000	0.000
430	A	521	HIS	0	0.012	-0.016	71.261	0.000	0.000	0.000	0.000	0.000	0.000
431	A	522	GLY	0	-0.005	0.006	74.929	0.000	0.000	0.000	0.000	0.000	0.000
432	A	523	ASP	-1	-0.835	-0.901	76.132	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	524	THR	0	0.050	-0.017	79.013	0.000	0.000	0.000	0.000	0.000	0.000
434	A	525	GLN	0	-0.017	0.010	80.605	0.000	0.000	0.000	0.000	0.000	0.000
435	A	526	HIS	0	-0.076	-0.067	74.808	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	527	CYS	0	-0.018	-0.002	76.398	0.000	0.000	0.000	0.000	0.000	0.000
437	A	528	ARG	1	0.909	0.945	77.792	0.008	0.008	0.000	0.000	0.000	0.000
438	A	529	LYS	1	0.868	0.942	73.638	0.011	0.011	0.000	0.000	0.000	0.000
439	A	530	ALA	0	-0.062	-0.040	73.528	0.000	0.000	0.000	0.000	0.000	0.000
440	A	531	LEU	0	0.060	0.028	74.443	0.000	0.000	0.000	0.000	0.000	0.000
441	A	532	HIS	0	0.040	0.021	76.737	0.000	0.000	0.000	0.000	0.000	0.000
442	A	533	ARG	1	0.939	0.964	72.235	0.012	0.012	0.000	0.000	0.000	0.000
443	A	534	ALA	0	0.031	0.033	72.594	0.000	0.000	0.000	0.000	0.000	0.000
444	A	535	VAL	0	0.045	0.021	73.532	0.000	0.000	0.000	0.000	0.000	0.000
445	A	536	GLN	0	-0.058	-0.026	74.652	0.000	0.000	0.000	0.000	0.000	0.000
446	A	537	CYS	0	-0.086	-0.039	69.617	0.000	0.000	0.000	0.000	0.000	0.000
447	A	538	THR	0	-0.045	-0.007	69.972	0.000	0.000	0.000	0.000	0.000	0.000
448	A	539	SER	0	-0.066	-0.046	67.559	0.000	0.000	0.000	0.000	0.000	0.000
449	A	540	ASP	-1	-0.800	-0.894	67.227	-0.009	-0.009	0.000	0.000	0.000	0.000
450	A	541	TYR	0	-0.007	-0.011	67.493	0.001	0.001	0.000	0.000	0.000	0.000
451	A	542	PRO	0	-0.005	-0.008	72.428	0.000	0.000	0.000	0.000	0.000	0.000
452	A	543	GLU	-1	-0.775	-0.908	74.858	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	544	HIS	0	0.039	0.028	73.055	0.000	0.000	0.000	0.000	0.000	0.000
454	A	545	VAL	0	-0.022	-0.011	73.148	0.000	0.000	0.000	0.000	0.000	0.000
455	A	546	CYS	0	-0.044	-0.022	76.160	0.000	0.000	0.000	0.000	0.000	0.000
456	A	547	GLU	-1	-0.918	-0.959	79.257	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	548	VAL	0	-0.049	-0.014	76.345	0.000	0.000	0.000	0.000	0.000	0.000
458	A	549	LEU	0	-0.011	-0.005	79.405	0.000	0.000	0.000	0.000	0.000	0.000
459	A	550	LEU	0	0.021	0.008	81.038	0.000	0.000	0.000	0.000	0.000	0.000
460	A	551	THR	0	-0.049	-0.035	82.206	0.000	0.000	0.000	0.000	0.000	0.000
461	A	552	MET	0	-0.037	-0.017	81.289	0.000	0.000	0.000	0.000	0.000	0.000
462	A	553	GLU	-1	-0.751	-0.883	83.411	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	554	ARG	1	0.918	0.977	86.288	0.005	0.005	0.000	0.000	0.000	0.000
464	A	555	THR	0	-0.125	-0.059	85.413	0.000	0.000	0.000	0.000	0.000	0.000
465	A	556	GLU	-1	-0.915	-0.938	84.091	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	557	GLY	0	-0.044	0.002	87.909	0.000	0.000	0.000	0.000	0.000	0.000
467	A	558	SER	0	-0.042	-0.005	88.516	0.000	0.000	0.000	0.000	0.000	0.000
468	A	559	LEU	0	0.038	0.018	91.159	0.000	0.000	0.000	0.000	0.000	0.000
469	A	560	GLU	-1	-0.866	-0.944	91.710	-0.006	-0.006	0.000	0.000	0.000	0.000
470	A	561	ASP	-1	-0.911	-0.969	87.316	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	562	TRP	0	-0.018	-0.007	87.561	0.000	0.000	0.000	0.000	0.000	0.000
472	A	563	ASP	-1	-0.869	-0.939	89.012	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	564	ILE	0	-0.092	-0.054	85.402	0.000	0.000	0.000	0.000	0.000	0.000
474	A	565	ALA	0	0.004	0.003	84.575	0.000	0.000	0.000	0.000	0.000	0.000
475	A	566	VAL	0	0.020	0.015	84.910	0.000	0.000	0.000	0.000	0.000	0.000
476	A	567	GLN	0	-0.012	0.002	86.371	0.000	0.000	0.000	0.000	0.000	0.000
477	A	568	LYS	1	0.887	0.980	80.867	0.008	0.008	0.000	0.000	0.000	0.000
478	A	569	THR	0	0.000	-0.012	81.878	0.000	0.000	0.000	0.000	0.000	0.000
479	A	570	GLU	-1	-0.934	-0.959	82.594	-0.006	-0.006	0.000	0.000	0.000	0.000
480	A	571	THR	0	-0.093	-0.086	82.514	0.000	0.000	0.000	0.000	0.000	0.000
481	A	572	ARG	1	0.785	0.900	73.217	0.008	0.008	0.000	0.000	0.000	0.000
482	A	573	LEU	0	-0.035	-0.029	78.636	0.000	0.000	0.000	0.000	0.000	0.000
483	A	574	ALA	0	-0.048	0.001	80.611	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLY)