FMO DATABASE

FMODB ID: 3JG2L

Calculation Name: 1EPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EPU

Chain ID: A

ChEMBL ID:

UniProt ID: O62547

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	546
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11851942.485411
FMO2-HF: Nuclear repulsion	11628738.227195
FMO2-HF: Total energy	-223204.258216
FMO2-MP2: Total energy	-223846.707203

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:2:ALA)

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

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.
-14.863	-6.544	2.239	-4.622	-5.935	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.014

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	LYS	1	0.840	0.925	3.919	-0.202	1.226	-0.001	-0.686	-0.741	0.001
4	A	5	THR	0	-0.017	-0.019	2.660	-0.676	0.470	0.575	-0.672	-1.049	-0.002
5	A	6	ALA	0	0.036	0.029	4.427	0.066	0.219	-0.001	-0.017	-0.134	0.000
6	A	7	VAL	0	0.024	0.004	6.060	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.802	0.855	7.910	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.858	-0.911	7.518	0.333	0.333	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.871	0.945	10.167	-0.547	-0.547	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.010	0.001	12.396	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.011	-0.001	13.050	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.053	-0.032	12.132	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.832	-0.909	15.158	0.241	0.241	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.017	-0.001	16.969	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.010	-0.005	18.170	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.015	-0.002	17.157	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.022	0.012	19.681	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.031	-0.023	21.463	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.820	0.923	22.303	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.878	0.929	24.936	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	22	ASN	0	0.010	-0.005	27.772	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.016	-0.002	28.241	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.845	-0.881	29.614	0.036	0.036	0.000	0.000	0.000	0.000
24	A	25	TRP	0	0.003	0.012	29.207	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.846	0.922	26.481	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.005	0.010	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.001	-0.005	20.414	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.013	0.014	25.018	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.010	-0.007	21.582	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.716	-0.815	23.320	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.014	-0.034	22.870	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.002	0.020	18.521	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.043	-0.006	18.819	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.018	0.012	18.309	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.854	0.921	17.881	0.089	0.089	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.017	0.021	13.500	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.068	0.017	13.533	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.030	-0.036	14.193	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.039	0.001	11.755	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.051	-0.003	9.385	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.028	-0.010	10.158	0.032	0.032	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.876	0.938	12.943	0.173	0.173	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.033	0.010	15.411	0.028	0.028	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.027	0.006	16.135	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.806	-0.870	13.160	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.061	0.024	16.065	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.036	-0.009	19.076	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.104	-0.051	19.726	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.827	-0.905	18.795	0.088	0.088	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.002	-0.003	22.004	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.060	-0.017	22.184	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.022	-0.007	25.029	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.026	-0.008	27.225	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.012	-0.002	22.571	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.850	-0.929	25.727	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.828	-0.901	27.078	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.003	-0.011	28.104	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.007	-0.013	28.646	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.907	0.964	31.358	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.839	0.909	33.980	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.809	0.892	32.031	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.883	-0.931	35.751	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.038	-0.015	36.186	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	0.001	33.312	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.041	0.008	36.178	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.020	-0.004	37.766	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.008	0.008	32.246	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.840	-0.891	30.601	0.059	0.059	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.029	0.017	28.862	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.036	-0.030	22.522	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.009	-0.040	25.141	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.003	0.008	18.179	0.012	0.012	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.008	0.001	22.458	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.048	0.000	22.597	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.042	-0.001	23.791	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.018	-0.029	26.739	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.778	-0.895	28.719	0.030	0.030	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.857	-0.916	30.832	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.022	-0.006	26.775	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.023	0.013	29.553	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.783	0.894	31.672	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	83	CYS	0	-0.054	-0.032	32.343	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.015	0.001	29.091	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.050	-0.027	32.842	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.002	-0.001	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.783	-0.851	33.181	0.022	0.022	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.043	-0.028	33.087	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.035	0.053	38.269	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.002	-0.003	41.131	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.000	-0.020	42.865	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.947	-0.965	44.198	0.019	0.019	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.054	-0.030	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.067	-0.017	38.446	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.027	0.027	34.589	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.018	-0.016	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.735	0.836	33.936	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.051	-0.035	33.896	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.005	0.017	30.441	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.740	0.844	26.000	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.042	0.018	26.045	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.008	-0.014	20.596	0.010	0.010	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.065	0.025	21.899	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.006	-0.027	18.111	0.024	0.024	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.828	-0.888	18.549	0.101	0.101	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.074	0.045	20.890	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.075	-0.040	23.803	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.035	0.027	27.207	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.884	-0.949	30.035	0.074	0.074	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.956	-0.975	32.698	0.042	0.042	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.022	0.006	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.040	0.013	28.733	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LYN	0	0.002	0.024	32.694	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.811	-0.906	36.419	0.033	0.033	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.053	0.019	31.079	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.109	-0.053	33.690	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.777	0.850	36.341	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.039	0.036	37.803	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.087	-0.075	39.597	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.060	0.019	34.313	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.047	0.036	35.953	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.914	0.968	36.027	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.006	-0.009	35.678	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.016	0.028	30.440	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.828	0.913	30.907	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.045	-0.025	24.701	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.018	0.024	26.661	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.806	0.905	19.323	-0.204	-0.204	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.802	-0.897	21.658	0.119	0.119	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.013	-0.004	15.942	0.022	0.022	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.007	0.000	15.947	0.040	0.040	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.012	-0.019	12.089	0.078	0.078	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.045	0.040	14.823	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.032	-0.014	9.341	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.023	0.016	13.537	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.003	-0.001	8.200	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.036	-0.049	9.573	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.798	-0.865	8.087	-0.685	-0.685	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.045	-0.061	3.235	-0.264	-0.030	0.022	-0.082	-0.175	0.000
139	A	140	GLN	0	-0.073	-0.048	3.040	-5.348	-2.908	0.325	-1.317	-1.448	-0.012
140	A	141	ILE	0	-0.022	-0.006	5.132	0.501	0.538	-0.001	0.000	-0.035	0.000
141	A	142	PHE	0	-0.018	0.002	8.479	0.029	0.029	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.002	-0.033	10.453	0.019	0.019	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.026	-0.007	14.275	0.026	0.026	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.796	-0.860	16.908	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.021	0.031	19.433	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.053	0.020	21.984	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.806	-0.870	23.620	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.019	-0.003	22.696	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.003	0.001	24.675	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.032	-0.025	26.208	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.051	-0.024	27.551	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.039	-0.037	24.700	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.027	-0.005	25.365	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.052	0.056	30.676	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.035	0.009	33.674	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.096	-0.058	36.269	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.792	0.854	30.742	0.018	0.018	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.053	0.042	32.669	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.017	-0.015	32.936	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.003	-0.001	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.063	0.025	31.006	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.007	-0.014	28.276	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.063	0.031	27.968	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.006	-0.002	24.856	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.852	0.916	24.201	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.854	-0.924	23.195	0.081	0.081	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.835	0.890	20.571	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.057	-0.036	19.869	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.009	0.003	18.479	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.769	-0.855	18.621	0.180	0.180	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.045	-0.040	16.655	0.025	0.025	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.003	0.011	14.138	0.041	0.041	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.040	0.039	13.834	0.074	0.074	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.014	-0.017	14.726	0.066	0.066	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.017	0.008	8.052	0.111	0.111	0.000	0.000	0.000	0.000
176	A	177	CYS	0	-0.061	-0.044	10.007	0.241	0.241	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.079	0.023	11.351	0.166	0.166	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.094	-0.050	8.409	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.043	-0.017	4.706	0.519	0.591	-0.001	-0.011	-0.060	0.000
180	A	181	GLY	0	0.039	0.028	8.118	0.078	0.078	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.833	-0.894	9.016	0.980	0.980	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.001	-0.026	12.013	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.034	-0.003	12.740	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.036	-0.003	14.804	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.007	0.006	17.368	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.785	0.861	18.248	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.008	0.003	19.746	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.769	0.854	22.008	0.048	0.048	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.012	-0.010	23.993	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.921	-0.946	27.635	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.006	0.000	27.025	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.873	-0.931	27.884	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.807	-0.868	27.158	0.015	0.015	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.011	-0.014	23.955	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.006	0.015	24.381	0.009	0.009	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.078	-0.055	26.321	0.012	0.012	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.029	0.006	19.144	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.024	0.006	21.321	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.029	0.017	22.166	0.024	0.024	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.006	-0.005	23.784	0.010	0.010	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.001	-0.008	17.508	0.014	0.014	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.045	-0.021	19.835	0.022	0.022	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.012	-0.007	21.440	0.010	0.010	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.774	0.885	20.254	-0.099	-0.099	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.003	-0.010	16.227	0.021	0.021	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.830	-0.887	19.111	0.187	0.187	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.033	-0.001	22.173	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.018	-0.042	18.024	0.021	0.021	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.798	0.907	18.392	-0.295	-0.295	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.076	-0.030	20.526	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.930	-0.956	22.048	0.180	0.180	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.864	-0.916	16.744	0.430	0.430	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.012	0.001	19.484	0.025	0.025	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.098	-0.064	17.158	0.009	0.009	0.000	0.000	0.000	0.000
215	A	216	MET	0	0.003	0.019	14.413	0.079	0.079	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.016	-0.018	14.071	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.892	-0.938	15.027	0.235	0.235	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.002	-0.016	14.999	0.043	0.043	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.058	-0.049	13.127	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.007	0.006	12.215	0.033	0.033	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.803	0.892	9.337	-1.232	-1.232	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.893	-0.939	13.015	0.196	0.196	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.802	0.887	15.022	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.037	-0.026	11.295	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.035	0.016	12.725	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.012	0.001	12.765	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.021	-0.004	14.617	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.012	0.007	16.332	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.016	-0.022	17.527	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.714	-0.804	20.389	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.788	0.839	19.229	0.134	0.134	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.026	0.013	23.395	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.092	-0.042	19.223	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.724	-0.847	22.249	-0.145	-0.145	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.002	0.018	24.058	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.002	0.002	25.974	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.022	-0.047	21.367	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.031	-0.008	22.284	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.004	-0.003	23.674	0.008	0.008	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.001	0.003	25.919	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	HIS	1	0.772	0.873	25.874	0.099	0.099	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.874	-0.924	20.929	-0.208	-0.208	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.016	-0.020	24.119	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.058	-0.006	19.168	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.010	-0.018	19.240	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	GLN	0	0.011	-0.006	13.290	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.005	-0.014	18.507	0.013	0.013	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.018	0.005	20.253	0.021	0.021	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.031	-0.003	21.613	0.016	0.016	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.019	-0.044	17.911	0.011	0.011	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.811	-0.862	22.863	-0.119	-0.119	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.055	-0.015	25.606	0.015	0.015	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.001	0.008	26.077	0.011	0.011	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.004	0.010	26.650	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.032	-0.011	21.380	0.004	0.004	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.938	-0.964	23.344	-0.093	-0.093	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.057	-0.040	21.663	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.766	-0.834	17.635	-0.243	-0.243	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.031	-0.008	19.989	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.008	-0.024	22.694	0.006	0.006	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.829	0.867	24.774	0.089	0.089	0.000	0.000	0.000	0.000
262	A	263	TYR	0	-0.001	0.009	28.141	0.001	0.001	0.000	0.000	0.000	0.000
263	A	275	GLU	-1	-0.838	-0.898	26.409	-0.086	-0.086	0.000	0.000	0.000	0.000
264	A	276	VAL	0	-0.068	-0.046	20.690	0.003	0.003	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.005	0.008	17.637	0.000	0.000	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.029	-0.009	17.600	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.719	-0.860	12.018	-0.437	-0.437	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.732	-0.846	7.407	-1.242	-1.242	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.770	0.867	11.156	0.284	0.284	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.816	-0.906	12.785	-0.185	-0.185	0.000	0.000	0.000	0.000
271	A	283	ASP	-1	-0.947	-0.959	12.926	-0.193	-0.193	0.000	0.000	0.000	0.000
272	A	284	LEU	0	0.007	-0.007	13.966	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	285	TRP	0	-0.009	-0.022	14.354	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	286	VAL	0	-0.038	-0.009	9.725	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	287	GLU	-1	-0.826	-0.884	12.589	-0.269	-0.269	0.000	0.000	0.000	0.000
276	A	288	MET	0	-0.054	-0.023	15.104	0.022	0.022	0.000	0.000	0.000	0.000
277	A	289	ARG	1	0.793	0.902	8.636	0.800	0.800	0.000	0.000	0.000	0.000
278	A	290	HIS	0	0.063	0.025	11.454	0.089	0.089	0.000	0.000	0.000	0.000
279	A	291	GLN	0	-0.034	-0.008	16.600	0.047	0.047	0.000	0.000	0.000	0.000
280	A	292	HIS	0	0.060	0.019	19.788	0.003	0.003	0.000	0.000	0.000	0.000
281	A	293	ILE	0	0.059	0.023	23.107	0.005	0.005	0.000	0.000	0.000	0.000
282	A	294	ALA	0	-0.035	-0.010	25.386	0.008	0.008	0.000	0.000	0.000	0.000
283	A	295	VAL	0	-0.088	-0.052	23.319	0.009	0.009	0.000	0.000	0.000	0.000
284	A	296	VAL	0	0.030	0.039	21.711	0.002	0.002	0.000	0.000	0.000	0.000
285	A	297	SER	0	0.047	0.021	23.941	0.004	0.004	0.000	0.000	0.000	0.000
286	A	298	GLN	0	0.042	0.024	27.040	0.006	0.006	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.013	-0.015	22.488	0.022	0.022	0.000	0.000	0.000	0.000
288	A	300	VAL	0	0.046	0.047	23.547	0.002	0.002	0.000	0.000	0.000	0.000
289	A	301	THR	0	-0.065	-0.037	25.207	0.010	0.010	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.875	0.933	25.880	0.128	0.128	0.000	0.000	0.000	0.000
291	A	303	LYS	1	0.891	0.930	19.074	0.209	0.209	0.000	0.000	0.000	0.000
292	A	304	LEU	0	0.021	0.015	25.246	0.007	0.007	0.000	0.000	0.000	0.000
293	A	305	LYS	1	0.777	0.861	27.711	0.083	0.083	0.000	0.000	0.000	0.000
294	A	306	GLN	0	0.001	-0.008	23.258	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	307	PHE	0	0.042	0.020	25.427	0.010	0.010	0.000	0.000	0.000	0.000
296	A	308	ALA	0	-0.010	-0.020	27.966	0.008	0.008	0.000	0.000	0.000	0.000
297	A	309	ASP	-1	-0.829	-0.875	31.182	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.791	-0.883	25.798	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.772	0.911	26.453	0.083	0.083	0.000	0.000	0.000	0.000
300	A	312	ARG	1	0.836	0.891	32.645	0.063	0.063	0.000	0.000	0.000	0.000
301	A	321	GLY	0	0.027	0.002	51.153	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	ILE	0	-0.006	0.001	50.736	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	323	LYS	1	0.965	0.982	42.423	0.046	0.046	0.000	0.000	0.000	0.000
304	A	324	ASP	-1	-0.747	-0.844	45.221	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	325	LEU	0	0.011	-0.013	43.046	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	326	SER	0	-0.034	-0.021	42.710	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	327	GLN	0	0.006	-0.018	39.249	0.000	0.000	0.000	0.000	0.000	0.000
308	A	328	MET	0	-0.015	0.025	37.438	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	329	LEU	0	0.041	0.016	38.571	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	330	LYS	1	0.944	0.953	40.111	0.031	0.031	0.000	0.000	0.000	0.000
311	A	331	LYS	1	0.866	0.928	34.410	0.051	0.051	0.000	0.000	0.000	0.000
312	A	332	MET	0	0.038	0.040	34.803	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	333	PRO	0	0.029	0.010	35.085	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	334	GLN	0	-0.040	-0.006	28.837	0.001	0.001	0.000	0.000	0.000	0.000
315	A	335	TYR	0	0.036	0.015	30.625	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	336	GLN	0	0.059	0.015	30.831	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	337	LYS	1	0.888	0.952	28.488	0.055	0.055	0.000	0.000	0.000	0.000
318	A	338	GLU	-1	-0.807	-0.889	24.922	-0.104	-0.104	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.006	-0.007	26.585	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	340	SER	0	-0.029	-0.038	28.054	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	341	LYS	1	0.761	0.882	22.756	0.105	0.105	0.000	0.000	0.000	0.000
322	A	342	TYR	0	0.060	0.018	20.748	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	343	SER	0	0.005	0.006	24.916	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	344	THR	0	0.051	0.027	23.843	0.003	0.003	0.000	0.000	0.000	0.000
325	A	345	HIS	0	0.027	0.007	19.048	0.001	0.001	0.000	0.000	0.000	0.000
326	A	346	LEU	0	-0.061	-0.030	23.662	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	347	HIS	0	0.037	0.022	26.893	0.006	0.006	0.000	0.000	0.000	0.000
328	A	348	LEU	0	0.030	0.036	21.857	0.003	0.003	0.000	0.000	0.000	0.000
329	A	349	ALA	0	0.017	0.003	25.011	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	350	GLU	-1	-0.952	-0.989	26.528	-0.096	-0.096	0.000	0.000	0.000	0.000
331	A	351	ASP	-1	-0.819	-0.879	28.806	-0.097	-0.097	0.000	0.000	0.000	0.000
332	A	352	CYS	0	-0.059	-0.025	25.849	0.000	0.000	0.000	0.000	0.000	0.000
333	A	353	MET	0	-0.012	-0.013	28.527	0.003	0.003	0.000	0.000	0.000	0.000
334	A	354	LYS	1	0.904	0.956	31.091	0.083	0.083	0.000	0.000	0.000	0.000
335	A	355	GLN	0	0.026	-0.002	30.986	0.011	0.011	0.000	0.000	0.000	0.000
336	A	356	TYR	0	0.006	-0.022	29.920	0.006	0.006	0.000	0.000	0.000	0.000
337	A	357	GLN	0	-0.032	-0.035	32.596	0.008	0.008	0.000	0.000	0.000	0.000
338	A	358	GLN	0	-0.044	0.013	35.843	0.008	0.008	0.000	0.000	0.000	0.000
339	A	359	HIS	0	-0.034	-0.049	34.443	0.007	0.007	0.000	0.000	0.000	0.000
340	A	360	VAL	0	0.047	0.044	30.457	0.001	0.001	0.000	0.000	0.000	0.000
341	A	361	ASP	-1	-0.738	-0.870	33.705	-0.079	-0.079	0.000	0.000	0.000	0.000
342	A	362	LYS	1	0.758	0.889	35.223	0.061	0.061	0.000	0.000	0.000	0.000
343	A	363	LEU	0	-0.012	0.006	33.742	0.002	0.002	0.000	0.000	0.000	0.000
344	A	364	CYS	0	-0.002	0.016	31.134	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	365	LYS	1	0.840	0.898	32.775	0.076	0.076	0.000	0.000	0.000	0.000
346	A	366	VAL	0	0.009	0.012	35.400	0.002	0.002	0.000	0.000	0.000	0.000
347	A	367	GLU	-1	-0.796	-0.892	30.400	-0.105	-0.105	0.000	0.000	0.000	0.000
348	A	368	GLN	0	0.035	0.014	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	369	ASP	-1	-0.797	-0.878	31.832	-0.074	-0.074	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.086	-0.042	33.926	0.003	0.003	0.000	0.000	0.000	0.000
351	A	371	ALA	0	-0.010	-0.001	29.023	0.003	0.003	0.000	0.000	0.000	0.000
352	A	372	MET	0	-0.002	0.010	29.002	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	373	GLY	0	-0.038	-0.005	31.935	0.004	0.004	0.000	0.000	0.000	0.000
354	A	374	THR	0	-0.013	-0.015	34.967	0.005	0.005	0.000	0.000	0.000	0.000
355	A	375	ASP	-1	-0.745	-0.870	35.609	-0.068	-0.068	0.000	0.000	0.000	0.000
356	A	376	ALA	0	-0.058	-0.056	35.243	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	377	ASP	-1	-0.944	-0.957	36.032	-0.071	-0.071	0.000	0.000	0.000	0.000
358	A	378	GLY	0	0.001	0.008	36.410	0.000	0.000	0.000	0.000	0.000	0.000
359	A	379	GLU	-1	-0.921	-0.954	37.427	-0.050	-0.050	0.000	0.000	0.000	0.000
360	A	380	LYS	1	0.892	0.949	35.879	0.061	0.061	0.000	0.000	0.000	0.000
361	A	381	ILE	0	-0.039	0.004	37.711	0.003	0.003	0.000	0.000	0.000	0.000
362	A	382	ARG	1	0.793	0.865	40.730	0.057	0.057	0.000	0.000	0.000	0.000
363	A	383	ASP	-1	-0.903	-0.952	43.847	-0.044	-0.044	0.000	0.000	0.000	0.000
364	A	384	HIS	0	0.056	0.019	40.080	0.003	0.003	0.000	0.000	0.000	0.000
365	A	385	MET	0	0.008	-0.011	43.100	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	386	ARG	1	0.926	0.975	45.615	0.044	0.044	0.000	0.000	0.000	0.000
367	A	387	ASN	0	0.020	0.004	41.414	0.002	0.002	0.000	0.000	0.000	0.000
368	A	388	ILE	0	0.032	0.025	39.009	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.049	0.021	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	390	PRO	0	-0.023	-0.012	44.437	0.000	0.000	0.000	0.000	0.000	0.000
371	A	391	ILE	0	0.006	0.005	38.675	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	392	LEU	0	-0.030	-0.016	40.958	0.000	0.000	0.000	0.000	0.000	0.000
373	A	393	LEU	0	0.021	0.011	43.374	0.001	0.001	0.000	0.000	0.000	0.000
374	A	394	ASP	-1	-0.839	-0.906	42.797	-0.055	-0.055	0.000	0.000	0.000	0.000
375	A	395	GLN	0	0.002	-0.008	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	396	LYS	1	0.879	0.944	40.573	0.063	0.063	0.000	0.000	0.000	0.000
377	A	397	ILE	0	-0.051	-0.008	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	398	SER	0	0.031	0.008	35.561	0.004	0.004	0.000	0.000	0.000	0.000
379	A	399	ALA	0	0.050	0.002	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	400	TYR	0	0.014	-0.017	32.461	0.000	0.000	0.000	0.000	0.000	0.000
381	A	401	ASP	-1	-0.761	-0.866	33.205	-0.090	-0.090	0.000	0.000	0.000	0.000
382	A	402	LYS	1	0.799	0.899	34.931	0.054	0.054	0.000	0.000	0.000	0.000
383	A	403	ILE	0	0.010	0.008	34.018	0.001	0.001	0.000	0.000	0.000	0.000
384	A	404	ARG	1	0.802	0.878	27.817	0.115	0.115	0.000	0.000	0.000	0.000
385	A	405	ILE	0	0.011	0.007	33.094	0.000	0.000	0.000	0.000	0.000	0.000
386	A	406	ILE	0	-0.038	-0.026	35.700	0.002	0.002	0.000	0.000	0.000	0.000
387	A	407	LEU	0	0.036	0.018	31.811	0.002	0.002	0.000	0.000	0.000	0.000
388	A	408	LEU	0	0.022	0.014	29.508	0.001	0.001	0.000	0.000	0.000	0.000
389	A	409	TYR	0	-0.028	-0.009	33.500	0.002	0.002	0.000	0.000	0.000	0.000
390	A	410	ILE	0	-0.038	-0.019	36.783	0.003	0.003	0.000	0.000	0.000	0.000
391	A	411	ILE	0	0.062	0.029	30.505	0.002	0.002	0.000	0.000	0.000	0.000
392	A	412	HIS	0	-0.041	-0.004	34.333	0.005	0.005	0.000	0.000	0.000	0.000
393	A	413	LYS	1	0.839	0.928	35.618	0.049	0.049	0.000	0.000	0.000	0.000
394	A	414	GLY	0	-0.020	-0.004	36.518	0.003	0.003	0.000	0.000	0.000	0.000
395	A	415	GLY	0	-0.019	0.000	37.526	0.003	0.003	0.000	0.000	0.000	0.000
396	A	416	ILE	0	-0.042	-0.021	40.080	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	417	SER	0	0.040	0.029	42.957	0.001	0.001	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.714	-0.868	44.012	-0.033	-0.033	0.000	0.000	0.000	0.000
399	A	419	GLU	-1	-0.831	-0.895	46.491	-0.029	-0.029	0.000	0.000	0.000	0.000
400	A	420	ASN	0	-0.006	-0.016	46.451	0.000	0.000	0.000	0.000	0.000	0.000
401	A	421	LEU	0	0.024	0.025	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	422	ALA	0	0.022	0.011	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	423	LYS	1	0.799	0.893	47.152	0.029	0.029	0.000	0.000	0.000	0.000
404	A	424	LEU	0	-0.010	-0.006	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	425	VAL	0	0.036	0.012	42.235	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	426	GLN	0	-0.001	-0.009	44.403	0.000	0.000	0.000	0.000	0.000	0.000
407	A	427	HIS	0	-0.035	-0.022	46.441	0.000	0.000	0.000	0.000	0.000	0.000
408	A	428	ALA	0	-0.001	-0.005	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	429	HIS	0	-0.091	-0.038	43.716	0.000	0.000	0.000	0.000	0.000	0.000
410	A	430	ILE	0	-0.022	0.004	39.879	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	431	PRO	0	0.029	0.010	41.696	0.002	0.002	0.000	0.000	0.000	0.000
412	A	432	ALA	0	0.006	-0.009	42.990	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.896	-0.934	40.996	-0.036	-0.036	0.000	0.000	0.000	0.000
414	A	434	GLU	-1	-0.782	-0.888	37.799	-0.051	-0.051	0.000	0.000	0.000	0.000
415	A	435	LYS	1	0.723	0.861	38.678	0.032	0.032	0.000	0.000	0.000	0.000
416	A	436	TRP	0	0.058	0.011	39.501	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	437	ILE	0	0.032	0.037	33.434	0.000	0.000	0.000	0.000	0.000	0.000
418	A	438	ILE	0	-0.046	-0.019	34.822	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	439	ASN	0	-0.005	-0.025	36.265	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	440	ASP	-1	-0.766	-0.867	34.956	-0.035	-0.035	0.000	0.000	0.000	0.000
421	A	441	MET	0	0.024	0.012	28.145	0.000	0.000	0.000	0.000	0.000	0.000
422	A	442	GLN	0	0.017	0.005	32.246	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	443	ASN	0	-0.045	-0.017	32.884	0.006	0.006	0.000	0.000	0.000	0.000
424	A	444	LEU	0	-0.031	-0.008	27.010	0.002	0.002	0.000	0.000	0.000	0.000
425	A	445	GLY	0	0.014	0.005	29.549	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	446	VAL	0	-0.022	-0.014	29.884	0.002	0.002	0.000	0.000	0.000	0.000
427	A	447	PRO	0	-0.039	-0.011	32.499	0.003	0.003	0.000	0.000	0.000	0.000
428	A	448	ILE	0	-0.001	-0.009	35.238	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	449	ILE	0	-0.031	-0.019	38.052	0.001	0.001	0.000	0.000	0.000	0.000
430	A	450	GLN	0	-0.021	-0.024	41.533	0.000	0.000	0.000	0.000	0.000	0.000
431	A	451	ASP	-1	-0.903	-0.942	42.423	-0.026	-0.026	0.000	0.000	0.000	0.000
432	A	452	GLY	0	-0.016	-0.013	42.916	0.001	0.001	0.000	0.000	0.000	0.000
433	A	453	GLY	0	-0.018	-0.005	43.984	0.001	0.001	0.000	0.000	0.000	0.000
434	A	454	ARG	1	0.935	0.985	36.982	0.031	0.031	0.000	0.000	0.000	0.000
435	A	455	ARG	1	0.915	0.951	40.123	0.017	0.017	0.000	0.000	0.000	0.000
436	A	456	LYS	1	0.965	0.971	38.759	0.031	0.031	0.000	0.000	0.000	0.000
437	A	457	ILE	0	0.056	0.041	33.208	0.003	0.003	0.000	0.000	0.000	0.000
438	A	458	PRO	0	-0.025	0.001	31.498	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	459	GLN	0	0.048	0.037	30.811	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	460	PRO	0	0.002	0.003	26.699	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	461	TYR	0	0.062	0.005	25.651	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	462	HIS	0	-0.027	-0.025	26.844	-0.012	-0.012	0.000	0.000	0.000	0.000
443	A	463	THR	0	0.005	-0.009	29.114	0.003	0.003	0.000	0.000	0.000	0.000
444	A	464	HIS	0	-0.015	-0.008	30.377	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	465	ASN	0	-0.097	-0.050	30.660	0.009	0.009	0.000	0.000	0.000	0.000
446	A	466	ARG	1	0.738	0.861	23.543	0.128	0.128	0.000	0.000	0.000	0.000
447	A	467	LYS	1	0.821	0.916	21.006	0.149	0.149	0.000	0.000	0.000	0.000
448	A	468	GLU	-1	-0.922	-0.961	27.806	-0.080	-0.080	0.000	0.000	0.000	0.000
449	A	469	ARG	1	0.754	0.820	20.602	0.164	0.164	0.000	0.000	0.000	0.000
450	A	470	GLN	0	0.013	0.022	25.303	0.006	0.006	0.000	0.000	0.000	0.000
451	A	471	ALA	0	0.050	0.013	29.325	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	472	ASP	-1	-0.904	-0.943	30.788	-0.092	-0.092	0.000	0.000	0.000	0.000
453	A	473	HIS	0	-0.031	-0.024	28.158	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	474	THR	0	-0.028	-0.018	26.955	0.006	0.006	0.000	0.000	0.000	0.000
455	A	475	TYR	0	0.013	-0.006	25.490	0.000	0.000	0.000	0.000	0.000	0.000
456	A	476	GLN	0	0.076	0.046	30.040	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	477	MET	0	-0.050	-0.013	30.483	0.004	0.004	0.000	0.000	0.000	0.000
458	A	478	SER	0	-0.061	-0.047	25.663	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	479	ARG	1	0.849	0.919	26.762	0.085	0.085	0.000	0.000	0.000	0.000
460	A	480	TRP	0	-0.028	-0.025	23.331	0.003	0.003	0.000	0.000	0.000	0.000
461	A	481	THR	0	-0.012	-0.004	20.811	-0.017	-0.017	0.000	0.000	0.000	0.000
462	A	482	PRO	0	0.026	0.017	19.064	0.017	0.017	0.000	0.000	0.000	0.000
463	A	483	TYR	0	0.031	0.025	20.592	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	484	MET	0	0.027	0.012	15.586	0.005	0.005	0.000	0.000	0.000	0.000
465	A	485	LYS	1	0.871	0.930	16.352	0.280	0.280	0.000	0.000	0.000	0.000
466	A	486	ASP	-1	-0.814	-0.882	17.677	-0.143	-0.143	0.000	0.000	0.000	0.000
467	A	487	ILE	0	0.026	0.014	17.418	0.010	0.010	0.000	0.000	0.000	0.000
468	A	488	MET	0	-0.036	0.000	11.786	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	489	GLU	-1	-0.751	-0.842	15.395	-0.201	-0.201	0.000	0.000	0.000	0.000
470	A	490	ALA	0	0.005	0.005	17.291	0.016	0.016	0.000	0.000	0.000	0.000
471	A	491	ALA	0	-0.006	-0.008	15.664	0.022	0.022	0.000	0.000	0.000	0.000
472	A	492	VAL	0	0.005	0.010	12.841	0.020	0.020	0.000	0.000	0.000	0.000
473	A	493	GLU	-1	-0.908	-0.948	15.517	-0.086	-0.086	0.000	0.000	0.000	0.000
474	A	494	ASP	-1	-0.857	-0.921	18.352	0.017	0.017	0.000	0.000	0.000	0.000
475	A	495	LYS	1	0.780	0.880	20.087	0.093	0.093	0.000	0.000	0.000	0.000
476	A	496	LEU	0	-0.053	-0.010	18.743	0.000	0.000	0.000	0.000	0.000	0.000
477	A	497	ASP	-1	-0.823	-0.913	21.956	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	498	THR	0	0.024	0.004	23.984	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	499	ARG	1	0.908	0.957	25.753	0.015	0.015	0.000	0.000	0.000	0.000
480	A	500	HIS	0	-0.024	-0.014	26.187	0.002	0.002	0.000	0.000	0.000	0.000
481	A	501	TYR	0	0.019	0.000	21.553	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	502	PRO	0	0.026	0.036	22.741	0.004	0.004	0.000	0.000	0.000	0.000
483	A	503	PHE	0	0.041	0.014	19.179	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	504	LEU	0	-0.044	-0.015	22.253	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	505	ASN	0	-0.024	-0.014	22.489	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	506	GLY	0	-0.022	-0.002	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	507	GLY	0	-0.040	-0.024	25.391	0.008	0.008	0.000	0.000	0.000	0.000
488	A	508	GLY	0	0.017	0.010	22.517	-0.013	-0.013	0.000	0.000	0.000	0.000
489	A	534	LYS	1	0.934	0.954	7.718	-0.278	-0.278	0.000	0.000	0.000	0.000
490	A	535	SER	0	0.007	0.003	8.168	-0.042	-0.042	0.000	0.000	0.000	0.000
491	A	536	GLY	0	0.045	0.051	7.407	0.219	0.219	0.000	0.000	0.000	0.000
492	A	537	PRO	0	0.041	0.019	9.040	-0.091	-0.091	0.000	0.000	0.000	0.000
493	A	538	ARG	1	0.815	0.887	2.920	-2.347	-1.793	0.075	-0.199	-0.431	0.001
494	A	539	LEU	0	-0.015	0.005	8.973	0.029	0.029	0.000	0.000	0.000	0.000
495	A	540	ILE	0	0.023	0.010	8.062	-0.110	-0.110	0.000	0.000	0.000	0.000
496	A	541	ILE	0	-0.010	-0.010	10.416	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	542	PHE	0	0.022	0.003	12.460	-0.028	-0.028	0.000	0.000	0.000	0.000
498	A	543	VAL	0	0.014	0.015	15.085	0.012	0.012	0.000	0.000	0.000	0.000
499	A	544	VAL	0	0.000	0.024	18.009	-0.007	-0.007	0.000	0.000	0.000	0.000
500	A	545	GLY	0	0.040	-0.004	20.673	0.000	0.000	0.000	0.000	0.000	0.000
501	A	546	GLY	0	0.008	0.011	19.439	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	547	ILE	0	0.014	0.009	13.486	0.002	0.002	0.000	0.000	0.000	0.000
503	A	548	SER	0	0.024	0.009	17.706	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	549	TYR	0	0.056	-0.005	15.888	-0.020	-0.020	0.000	0.000	0.000	0.000
505	A	550	SER	0	-0.009	0.013	16.399	-0.041	-0.041	0.000	0.000	0.000	0.000
506	A	551	GLU	-1	-0.753	-0.853	15.975	-0.212	-0.212	0.000	0.000	0.000	0.000
507	A	552	MET	0	-0.006	0.009	12.386	-0.015	-0.015	0.000	0.000	0.000	0.000
508	A	553	ARG	1	0.826	0.894	11.836	0.189	0.189	0.000	0.000	0.000	0.000
509	A	554	SER	0	-0.010	-0.016	13.283	-0.030	-0.030	0.000	0.000	0.000	0.000
510	A	555	ALA	0	0.053	0.023	9.133	0.012	0.012	0.000	0.000	0.000	0.000
511	A	556	TYR	0	0.004	-0.022	6.762	-0.189	-0.189	0.000	0.000	0.000	0.000
512	A	557	GLU	-1	-0.853	-0.901	10.250	-0.303	-0.303	0.000	0.000	0.000	0.000
513	A	558	VAL	0	0.006	0.004	12.323	0.043	0.043	0.000	0.000	0.000	0.000
514	A	559	THR	0	0.040	0.021	6.288	0.031	0.031	0.000	0.000	0.000	0.000
515	A	560	GLN	0	-0.035	-0.016	9.754	-0.036	-0.036	0.000	0.000	0.000	0.000
516	A	561	THR	0	-0.089	-0.045	11.122	0.099	0.099	0.000	0.000	0.000	0.000
517	A	562	ALA	0	-0.017	0.000	14.584	0.047	0.047	0.000	0.000	0.000	0.000
518	A	563	LYS	1	0.918	0.955	11.244	0.404	0.404	0.000	0.000	0.000	0.000
519	A	564	ASN	0	0.017	-0.012	13.093	0.053	0.053	0.000	0.000	0.000	0.000
520	A	565	ASN	0	-0.080	-0.042	9.401	0.017	0.017	0.000	0.000	0.000	0.000
521	A	566	TRP	0	0.005	0.019	9.144	-0.015	-0.015	0.000	0.000	0.000	0.000
522	A	567	GLU	-1	-0.802	-0.874	2.604	-6.470	-4.321	1.247	-1.629	-1.767	-0.018
523	A	568	VAL	0	-0.015	-0.013	7.042	0.337	0.337	0.000	0.000	0.000	0.000
524	A	569	ILE	0	-0.028	-0.004	4.077	-0.514	-0.408	-0.001	-0.009	-0.095	0.000
525	A	570	LEU	0	-0.005	0.007	6.819	0.247	0.247	0.000	0.000	0.000	0.000
526	A	571	GLY	0	0.061	0.011	9.699	-0.064	-0.064	0.000	0.000	0.000	0.000
527	A	572	SER	0	-0.051	-0.037	12.126	0.020	0.020	0.000	0.000	0.000	0.000
528	A	573	THR	0	0.047	0.004	15.791	0.010	0.010	0.000	0.000	0.000	0.000
529	A	574	HIS	0	-0.038	-0.011	18.134	0.010	0.010	0.000	0.000	0.000	0.000
530	A	575	ILE	0	0.052	0.025	14.207	-0.014	-0.014	0.000	0.000	0.000	0.000
531	A	576	LEU	0	-0.063	-0.018	18.186	0.023	0.023	0.000	0.000	0.000	0.000
532	A	577	THR	0	0.018	-0.011	20.691	-0.018	-0.018	0.000	0.000	0.000	0.000
533	A	578	PRO	0	0.018	0.005	23.237	0.012	0.012	0.000	0.000	0.000	0.000
534	A	579	GLU	-1	-0.817	-0.903	26.019	-0.078	-0.078	0.000	0.000	0.000	0.000
535	A	580	GLY	0	-0.036	-0.010	25.399	0.009	0.009	0.000	0.000	0.000	0.000
536	A	581	LEU	0	0.047	0.028	25.059	0.009	0.009	0.000	0.000	0.000	0.000
537	A	582	LEU	0	-0.025	-0.011	26.651	0.009	0.009	0.000	0.000	0.000	0.000
538	A	583	ARG	1	0.875	0.905	28.574	0.094	0.094	0.000	0.000	0.000	0.000
539	A	584	ASP	-1	-0.813	-0.879	25.544	-0.070	-0.070	0.000	0.000	0.000	0.000
540	A	585	LEU	0	-0.013	-0.007	29.040	0.007	0.007	0.000	0.000	0.000	0.000
541	A	586	ARG	1	0.772	0.865	31.707	0.049	0.049	0.000	0.000	0.000	0.000
542	A	587	LYS	1	0.808	0.887	27.955	0.066	0.066	0.000	0.000	0.000	0.000
543	A	588	ILE	0	-0.079	-0.022	32.083	0.004	0.004	0.000	0.000	0.000	0.000
544	A	589	SER	0	-0.015	-0.038	34.734	0.005	0.005	0.000	0.000	0.000	0.000
545	A	590	ASN	0	-0.045	-0.006	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	591	PRO	0	0.027	0.027	38.945	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:2:ALA)