FMO DATABASE

FMODB ID: R8988

Calculation Name: 2OOE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OOE

Chain ID: A

ChEMBL ID:

UniProt ID: Q99LI7

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	530
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10416114.147945
FMO2-HF: Nuclear repulsion	10195788.513904
FMO2-HF: Total energy	-220325.634041
FMO2-MP2: Total energy	-220965.527912

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:20:MET)

Summations of interaction energy for fragment #1(A:20:MET)

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.
-2.257	2.504	1.1	-1.857	-4.004	-0.004

Interaction energy analysis for fragmet #1(A:20:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	22	GLU	-1	-0.732	-0.848	2.799	-4.179	-1.236	0.216	-1.110	-2.049	0.001
4	A	23	LYS	1	0.885	0.953	2.329	0.316	1.779	0.883	-0.676	-1.670	-0.005
5	A	24	LYS	1	0.772	0.870	4.166	0.997	1.352	0.001	-0.071	-0.285	0.000
6	A	25	LEU	0	-0.050	-0.034	6.464	0.461	0.461	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.906	-0.941	5.413	-1.011	-1.011	0.000	0.000	0.000	0.000
8	A	27	GLU	-1	-0.937	-0.946	8.546	-0.451	-0.451	0.000	0.000	0.000	0.000
9	A	28	ASN	0	0.057	0.029	10.560	0.114	0.114	0.000	0.000	0.000	0.000
10	A	29	PRO	0	0.064	0.031	11.649	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	30	TYR	0	0.020	-0.008	12.928	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	31	ASP	-1	-0.766	-0.871	9.941	-0.329	-0.329	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.020	-0.005	11.680	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.873	-0.924	9.851	0.042	0.042	0.000	0.000	0.000	0.000
15	A	34	ALA	0	0.008	0.013	7.402	0.116	0.116	0.000	0.000	0.000	0.000
16	A	35	TRP	0	0.027	0.002	8.371	0.024	0.024	0.000	0.000	0.000	0.000
17	A	36	SER	0	-0.057	-0.026	11.281	0.087	0.087	0.000	0.000	0.000	0.000
18	A	37	ILE	0	-0.014	-0.011	6.024	0.106	0.106	0.000	0.000	0.000	0.000
19	A	38	LEU	0	0.015	0.011	6.771	0.092	0.092	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.010	-0.029	9.831	0.057	0.057	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.869	0.935	11.286	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.906	-0.956	8.125	-0.309	-0.309	0.000	0.000	0.000	0.000
23	A	42	ALA	0	-0.005	0.008	12.156	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	43	GLN	0	0.005	0.008	14.377	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	44	ASN	0	-0.078	-0.010	13.867	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	45	GLN	0	-0.062	-0.059	11.479	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	46	PRO	0	0.068	0.029	16.547	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	47	ILE	0	0.037	0.021	18.064	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	48	ASP	-1	-0.835	-0.910	19.496	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.792	0.891	9.870	0.327	0.327	0.000	0.000	0.000	0.000
31	A	50	ALA	0	0.061	0.040	14.445	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	51	ARG	1	0.804	0.876	16.050	0.124	0.124	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.920	0.964	14.236	0.287	0.287	0.000	0.000	0.000	0.000
34	A	53	THR	0	0.025	0.010	11.980	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	54	TYR	0	0.009	-0.003	13.894	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	55	GLU	-1	-0.753	-0.797	17.232	-0.224	-0.224	0.000	0.000	0.000	0.000
37	A	56	ARG	1	0.807	0.857	8.016	1.202	1.202	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.027	0.032	14.740	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	58	VAL	0	-0.017	-0.015	16.195	0.017	0.017	0.000	0.000	0.000	0.000
40	A	59	ALA	0	-0.056	-0.028	17.645	0.022	0.022	0.000	0.000	0.000	0.000
41	A	60	GLN	0	-0.017	0.003	14.676	0.029	0.029	0.000	0.000	0.000	0.000
42	A	61	PHE	0	-0.049	-0.024	15.191	0.027	0.027	0.000	0.000	0.000	0.000
43	A	62	PRO	0	0.017	0.007	20.362	0.025	0.025	0.000	0.000	0.000	0.000
44	A	63	SER	0	-0.021	-0.009	23.474	0.009	0.009	0.000	0.000	0.000	0.000
45	A	64	SER	0	0.074	0.043	21.286	0.024	0.024	0.000	0.000	0.000	0.000
46	A	65	GLY	0	0.005	-0.010	23.860	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	66	ARG	1	0.924	0.964	21.080	0.062	0.062	0.000	0.000	0.000	0.000
48	A	67	PHE	0	0.033	-0.006	17.765	0.009	0.009	0.000	0.000	0.000	0.000
49	A	68	TRP	0	0.028	-0.002	21.321	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.871	0.922	23.895	0.064	0.064	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.053	0.001	18.372	0.007	0.007	0.000	0.000	0.000	0.000
52	A	71	TYR	0	-0.023	-0.044	20.991	0.006	0.006	0.000	0.000	0.000	0.000
53	A	72	ILE	0	0.011	-0.008	22.207	0.007	0.007	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.802	-0.904	24.793	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	74	ALA	0	-0.004	0.012	21.612	0.010	0.010	0.000	0.000	0.000	0.000
56	A	75	GLU	-1	-0.745	-0.881	23.533	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	76	ILE	0	-0.060	-0.023	25.354	0.008	0.008	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.929	0.973	22.484	0.047	0.047	0.000	0.000	0.000	0.000
59	A	78	ALA	0	-0.054	-0.031	24.954	0.008	0.008	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.880	0.942	27.109	0.044	0.044	0.000	0.000	0.000	0.000
61	A	80	ASN	0	0.031	0.040	25.824	0.005	0.005	0.000	0.000	0.000	0.000
62	A	81	TYR	0	-0.004	-0.045	29.660	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	82	ASP	-1	-0.825	-0.891	30.676	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	83	LYS	1	0.834	0.887	25.591	0.101	0.101	0.000	0.000	0.000	0.000
65	A	84	VAL	0	0.008	0.016	28.391	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	85	GLU	-1	-0.827	-0.880	29.731	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.886	0.935	28.975	0.099	0.099	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.041	0.027	24.582	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	88	PHE	0	0.043	0.024	28.184	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	89	GLN	0	-0.010	0.011	31.182	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	90	ARG	1	0.804	0.860	22.761	0.192	0.192	0.000	0.000	0.000	0.000
72	A	91	CYS	0	-0.077	-0.030	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.006	0.008	29.410	0.003	0.003	0.000	0.000	0.000	0.000
74	A	93	MET	0	-0.064	-0.019	32.511	0.005	0.005	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.948	0.962	29.575	0.138	0.138	0.000	0.000	0.000	0.000
76	A	95	VAL	0	0.031	0.037	27.337	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	96	LEU	0	0.010	0.013	30.728	0.005	0.005	0.000	0.000	0.000	0.000
78	A	97	HIS	0	0.062	0.032	28.122	0.003	0.003	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.041	0.011	31.319	0.001	0.001	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.846	-0.934	29.296	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.011	0.003	28.009	0.001	0.001	0.000	0.000	0.000	0.000
82	A	101	TRP	0	0.071	0.023	30.521	0.003	0.003	0.000	0.000	0.000	0.000
83	A	102	LYS	1	0.913	0.964	33.591	0.042	0.042	0.000	0.000	0.000	0.000
84	A	103	CYS	0	-0.093	-0.034	30.142	0.001	0.001	0.000	0.000	0.000	0.000
85	A	104	TYR	0	0.037	0.013	32.650	0.003	0.003	0.000	0.000	0.000	0.000
86	A	105	LEU	0	-0.012	-0.016	34.567	0.002	0.002	0.000	0.000	0.000	0.000
87	A	106	SER	0	-0.008	-0.013	34.458	0.006	0.006	0.000	0.000	0.000	0.000
88	A	107	TYR	0	-0.039	-0.048	33.478	0.002	0.002	0.000	0.000	0.000	0.000
89	A	108	VAL	0	-0.035	-0.008	35.494	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.877	0.923	37.543	0.034	0.034	0.000	0.000	0.000	0.000
91	A	110	GLU	-1	-0.887	-0.908	35.724	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.032	-0.027	36.539	0.001	0.001	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.855	0.917	38.641	0.057	0.057	0.000	0.000	0.000	0.000
94	A	113	GLY	0	0.038	0.025	42.298	0.002	0.002	0.000	0.000	0.000	0.000
95	A	114	LYS	1	0.948	0.966	43.850	0.026	0.026	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.019	0.004	43.169	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	PRO	0	0.065	0.027	46.938	0.001	0.001	0.000	0.000	0.000	0.000
98	A	117	SER	0	0.001	-0.007	48.522	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	TYR	0	-0.008	0.006	43.653	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	LYS	1	0.945	0.962	47.461	0.021	0.021	0.000	0.000	0.000	0.000
101	A	120	GLU	-1	-0.887	-0.947	49.099	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	121	LYS	1	0.900	0.941	43.857	0.040	0.040	0.000	0.000	0.000	0.000
103	A	122	MET	0	-0.060	-0.011	41.455	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.038	0.012	45.027	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	GLN	0	0.070	0.041	44.184	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	ALA	0	-0.020	-0.001	40.992	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	126	TYR	0	0.014	0.001	42.162	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.843	-0.901	44.076	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	128	PHE	0	-0.044	-0.042	38.459	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	129	ALA	0	-0.010	-0.016	39.926	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	130	LEU	0	-0.030	-0.030	40.968	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.875	-0.917	43.426	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.863	0.943	36.640	0.073	0.073	0.000	0.000	0.000	0.000
114	A	133	ILE	0	-0.024	-0.017	35.458	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.026	0.027	39.212	0.002	0.002	0.000	0.000	0.000	0.000
116	A	135	MET	0	-0.021	0.001	41.834	0.004	0.004	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.816	-0.912	35.694	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	137	ILE	0	-0.010	0.020	37.394	0.003	0.003	0.000	0.000	0.000	0.000
119	A	138	MET	0	-0.021	-0.025	35.520	0.004	0.004	0.000	0.000	0.000	0.000
120	A	139	SER	0	-0.014	-0.019	37.931	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	TYR	0	0.007	-0.009	39.856	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.019	-0.013	39.652	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	ILE	0	0.006	0.017	37.944	0.000	0.000	0.000	0.000	0.000	0.000
124	A	143	TRP	0	0.042	0.020	41.863	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	VAL	0	-0.006	0.005	44.772	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	ASP	-1	-0.838	-0.911	41.314	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	146	TYR	0	-0.054	-0.038	44.625	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ILE	0	0.004	-0.004	46.735	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	ASN	0	-0.019	-0.030	47.281	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	PHE	0	-0.012	0.012	46.796	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	LEU	0	-0.026	-0.024	48.808	0.001	0.001	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.831	0.912	52.041	0.016	0.016	0.000	0.000	0.000	0.000
133	A	152	GLY	0	0.008	0.009	52.098	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	VAL	0	-0.028	0.000	52.451	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.898	-0.932	54.369	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	155	ALA	0	-0.021	-0.026	57.513	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	VAL	0	0.035	0.025	60.749	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	GLY	0	0.036	0.020	64.157	0.000	0.000	0.000	0.000	0.000	0.000
139	A	158	SER	0	0.033	-0.003	66.900	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	TYR	0	0.012	0.011	64.100	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.018	0.017	62.421	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	GLU	-1	-0.789	-0.890	61.669	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	162	ASN	0	-0.025	-0.020	61.732	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.039	0.022	59.346	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	ARG	1	0.818	0.906	56.441	0.015	0.015	0.000	0.000	0.000	0.000
146	A	165	ILE	0	0.002	0.012	57.618	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	THR	0	-0.027	-0.010	58.877	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	ALA	0	-0.027	-0.013	54.906	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.018	-0.002	53.972	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	ARG	1	0.841	0.911	54.641	0.016	0.016	0.000	0.000	0.000	0.000
151	A	170	ARG	1	0.953	0.984	53.826	0.025	0.025	0.000	0.000	0.000	0.000
152	A	171	VAL	0	0.026	0.017	48.953	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	TYR	0	0.047	0.027	51.232	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	GLN	0	-0.019	-0.010	52.995	0.001	0.001	0.000	0.000	0.000	0.000
155	A	174	ARG	1	0.849	0.926	47.401	0.036	0.036	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.083	0.033	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	CYS	0	-0.053	-0.030	49.654	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	VAL	0	0.002	-0.020	51.021	0.001	0.001	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.084	-0.040	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	PRO	0	-0.027	-0.020	45.696	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	MET	0	-0.018	0.021	42.789	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.088	0.042	39.804	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	ASN	0	-0.052	-0.027	43.138	0.003	0.003	0.000	0.000	0.000	0.000
164	A	183	ILE	0	-0.008	0.011	45.538	0.001	0.001	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.779	-0.869	48.107	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	185	GLN	0	-0.001	0.007	47.761	0.002	0.002	0.000	0.000	0.000	0.000
167	A	186	LEU	0	0.005	0.006	48.111	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	TRP	0	0.085	0.023	50.408	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	ARG	1	0.861	0.941	51.892	0.006	0.006	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.797	-0.905	51.408	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	190	TYR	0	-0.065	-0.035	54.356	0.000	0.000	0.000	0.000	0.000	0.000
172	A	191	ASN	0	0.002	-0.011	55.939	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.889	0.923	54.374	0.008	0.008	0.000	0.000	0.000	0.000
174	A	193	TYR	0	-0.006	-0.002	56.819	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.738	-0.839	58.912	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	195	GLU	-1	-0.879	-0.940	61.965	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.011	0.000	61.783	0.001	0.001	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.065	-0.032	62.061	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	ASN	0	-0.023	-0.022	64.753	0.000	0.000	0.000	0.000	0.000	0.000
180	A	199	ILE	0	0.078	0.030	66.721	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	HIS	0	-0.026	-0.004	68.082	0.000	0.000	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.028	0.001	68.615	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	ALA	0	0.008	0.026	64.502	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.874	0.927	65.149	0.008	0.008	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.905	0.928	66.273	0.013	0.013	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.024	-0.004	62.711	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	ILE	0	-0.054	-0.021	60.732	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	GLU	-1	-0.961	-0.984	62.122	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	208	ASP	-1	-0.825	-0.888	64.178	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	209	ARG	1	0.859	0.932	58.276	0.017	0.017	0.000	0.000	0.000	0.000
191	A	210	SER	0	0.019	0.010	58.767	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	211	ARG	1	0.961	0.983	58.884	0.015	0.015	0.000	0.000	0.000	0.000
193	A	212	ASP	-1	-0.879	-0.943	56.838	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	213	TYR	0	0.052	0.025	52.314	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	MET	0	-0.045	-0.018	54.106	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ASN	0	-0.003	-0.011	54.344	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	ALA	0	0.070	0.035	50.927	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.821	0.896	50.022	0.010	0.010	0.000	0.000	0.000	0.000
199	A	218	ARG	1	0.753	0.860	50.217	0.021	0.021	0.000	0.000	0.000	0.000
200	A	219	VAL	0	0.054	0.035	47.349	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	ALA	0	-0.018	-0.006	46.136	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	LYS	1	0.864	0.913	45.106	0.012	0.012	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.815	-0.886	45.280	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	223	TYR	0	-0.011	-0.016	39.612	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.873	-0.963	41.320	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	225	THR	0	-0.055	-0.024	40.471	0.002	0.002	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.023	-0.008	39.458	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	227	MET	0	-0.010	0.016	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	228	LYS	1	0.799	0.908	35.303	0.010	0.010	0.000	0.000	0.000	0.000
210	A	229	GLY	0	0.012	0.007	34.483	0.002	0.002	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.026	-0.021	32.184	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	231	ASP	-1	-0.798	-0.897	25.884	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	232	ARG	1	0.892	0.944	28.446	0.044	0.044	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.094	-0.062	24.625	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.015	0.017	22.771	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	235	PRO	0	-0.028	-0.020	18.594	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	236	SER	0	0.025	0.029	21.375	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.025	-0.027	18.702	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	238	PRO	0	-0.010	0.015	19.821	0.021	0.021	0.000	0.000	0.000	0.000
220	A	239	PRO	0	0.069	0.036	21.877	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	240	GLN	0	0.012	0.024	17.833	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.062	-0.051	20.884	0.023	0.023	0.000	0.000	0.000	0.000
223	A	242	THR	0	0.031	0.018	22.780	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	243	PRO	0	-0.066	-0.024	23.496	0.008	0.008	0.000	0.000	0.000	0.000
225	A	244	GLN	0	0.065	0.022	24.153	0.004	0.004	0.000	0.000	0.000	0.000
226	A	245	GLU	-1	-0.807	-0.905	24.487	-0.114	-0.114	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.074	0.026	26.876	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	GLN	0	0.022	0.000	29.387	0.002	0.002	0.000	0.000	0.000	0.000
229	A	248	GLN	0	0.001	-0.019	27.943	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	249	VAL	0	-0.032	-0.012	29.725	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ASP	-1	-0.867	-0.919	31.951	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	251	MET	0	-0.042	-0.005	32.373	0.003	0.003	0.000	0.000	0.000	0.000
233	A	252	TRP	0	0.057	0.034	29.944	0.002	0.002	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.859	0.901	34.934	0.068	0.068	0.000	0.000	0.000	0.000
235	A	254	LYS	1	0.880	0.956	37.881	0.035	0.035	0.000	0.000	0.000	0.000
236	A	255	TYR	0	0.001	0.013	36.827	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	ILE	0	0.013	-0.006	36.335	0.001	0.001	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.018	-0.019	40.486	0.002	0.002	0.000	0.000	0.000	0.000
239	A	258	TRP	0	-0.036	-0.030	43.012	0.001	0.001	0.000	0.000	0.000	0.000
240	A	259	GLU	-1	-0.723	-0.850	42.856	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	260	LYS	1	0.866	0.929	42.612	0.050	0.050	0.000	0.000	0.000	0.000
242	A	261	SER	0	-0.118	-0.053	46.675	0.002	0.002	0.000	0.000	0.000	0.000
243	A	262	ASN	0	0.002	0.005	48.702	0.003	0.003	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.048	0.042	46.691	0.002	0.002	0.000	0.000	0.000	0.000
245	A	264	LEU	0	-0.045	-0.025	49.722	0.002	0.002	0.000	0.000	0.000	0.000
246	A	265	ARG	1	0.989	0.987	52.159	0.018	0.018	0.000	0.000	0.000	0.000
247	A	266	THR	0	-0.067	-0.030	53.185	0.001	0.001	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.859	-0.930	55.500	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	268	ASP	-1	-0.886	-0.917	54.003	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	269	GLN	0	0.071	0.013	50.616	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	THR	0	-0.038	-0.028	50.639	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.025	-0.016	49.019	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	272	ILE	0	0.006	0.016	48.220	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	THR	0	0.024	0.007	45.978	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	LYS	1	0.954	0.997	44.526	0.044	0.044	0.000	0.000	0.000	0.000
256	A	275	ARG	1	0.838	0.871	43.449	0.033	0.033	0.000	0.000	0.000	0.000
257	A	276	VAL	0	-0.026	0.003	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	277	MET	0	-0.044	-0.024	39.900	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	278	PHE	0	-0.032	-0.016	37.915	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.019	0.017	37.777	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	280	TYR	0	0.056	0.014	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	281	GLU	-1	-0.818	-0.866	34.926	-0.090	-0.090	0.000	0.000	0.000	0.000
263	A	282	GLN	0	-0.071	-0.039	33.155	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	283	CYS	0	-0.019	0.000	31.689	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.011	0.006	30.557	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	285	LEU	0	-0.067	-0.028	28.370	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	286	VAL	0	-0.031	-0.014	25.600	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.009	0.007	25.894	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	288	GLY	0	0.053	0.030	27.397	0.003	0.003	0.000	0.000	0.000	0.000
270	A	289	HIS	0	-0.048	-0.026	22.027	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	290	HIS	0	0.028	0.011	26.366	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	291	PRO	0	-0.002	-0.015	29.384	0.007	0.007	0.000	0.000	0.000	0.000
273	A	292	ASP	-1	-0.827	-0.912	32.378	-0.080	-0.080	0.000	0.000	0.000	0.000
274	A	293	ILE	0	0.037	0.017	31.884	0.007	0.007	0.000	0.000	0.000	0.000
275	A	294	TRP	0	-0.013	-0.024	29.758	0.006	0.006	0.000	0.000	0.000	0.000
276	A	295	TYR	0	-0.022	-0.022	35.171	0.004	0.004	0.000	0.000	0.000	0.000
277	A	296	GLU	-1	-0.868	-0.927	38.017	-0.056	-0.056	0.000	0.000	0.000	0.000
278	A	297	ALA	0	-0.048	-0.019	37.789	0.005	0.005	0.000	0.000	0.000	0.000
279	A	298	ALA	0	0.018	0.003	39.508	0.003	0.003	0.000	0.000	0.000	0.000
280	A	299	GLN	0	-0.016	0.007	41.180	0.001	0.001	0.000	0.000	0.000	0.000
281	A	300	TYR	0	0.042	0.005	43.094	0.004	0.004	0.000	0.000	0.000	0.000
282	A	301	LEU	0	0.016	0.013	41.905	0.003	0.003	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.815	-0.891	45.305	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	303	GLN	0	-0.014	-0.014	47.387	0.001	0.001	0.000	0.000	0.000	0.000
285	A	304	SER	0	-0.020	-0.025	47.554	0.002	0.002	0.000	0.000	0.000	0.000
286	A	305	SER	0	-0.068	-0.013	49.193	0.002	0.002	0.000	0.000	0.000	0.000
287	A	306	LYS	1	0.897	0.925	50.627	0.047	0.047	0.000	0.000	0.000	0.000
288	A	307	LEU	0	0.008	0.020	53.090	0.001	0.001	0.000	0.000	0.000	0.000
289	A	308	LEU	0	-0.050	-0.050	52.416	0.002	0.002	0.000	0.000	0.000	0.000
290	A	309	ALA	0	-0.070	-0.039	55.763	0.001	0.001	0.000	0.000	0.000	0.000
291	A	310	GLU	-1	-0.917	-0.941	57.521	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	311	LYS	1	0.895	0.952	56.073	0.032	0.032	0.000	0.000	0.000	0.000
293	A	312	GLY	0	0.027	0.016	60.919	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.889	-0.944	56.734	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	314	MET	0	0.054	0.011	56.864	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	315	ASN	0	-0.001	0.001	55.747	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	316	ASN	0	-0.029	-0.012	51.368	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	317	ALA	0	0.048	0.037	52.028	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	LYS	1	0.895	0.925	51.104	0.038	0.038	0.000	0.000	0.000	0.000
300	A	319	LEU	0	0.049	0.046	47.733	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	PHE	0	0.048	0.012	46.367	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	321	SER	0	-0.016	0.022	46.363	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	322	ASP	-1	-0.807	-0.906	46.627	-0.058	-0.058	0.000	0.000	0.000	0.000
304	A	323	GLU	-1	-0.957	-0.989	41.047	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	324	ALA	0	0.039	0.015	41.903	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	325	ALA	0	-0.013	-0.006	41.557	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	326	ASN	0	-0.065	-0.049	38.379	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	327	ILE	0	0.023	0.020	36.802	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	328	TYR	0	0.024	0.008	36.044	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.799	-0.854	35.434	-0.106	-0.106	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.801	0.885	33.341	0.082	0.082	0.000	0.000	0.000	0.000
312	A	331	ALA	0	0.074	0.062	31.562	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	332	ILE	0	-0.021	-0.009	30.476	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	333	SER	0	-0.009	-0.025	30.555	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	334	THR	0	-0.160	-0.091	27.626	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	335	LEU	0	0.044	0.032	23.871	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	336	LEU	0	-0.013	0.017	25.484	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	337	LYS	1	0.861	0.932	24.694	0.202	0.202	0.000	0.000	0.000	0.000
319	A	338	LYS	1	0.842	0.914	24.364	0.211	0.211	0.000	0.000	0.000	0.000
320	A	339	ASN	0	0.031	0.016	28.575	0.010	0.010	0.000	0.000	0.000	0.000
321	A	340	MET	0	0.059	0.019	30.850	0.008	0.008	0.000	0.000	0.000	0.000
322	A	341	LEU	0	-0.001	0.026	33.875	0.005	0.005	0.000	0.000	0.000	0.000
323	A	342	LEU	0	0.029	0.006	32.191	0.006	0.006	0.000	0.000	0.000	0.000
324	A	343	TYR	0	0.029	0.017	31.529	0.006	0.006	0.000	0.000	0.000	0.000
325	A	344	PHE	0	-0.007	-0.006	36.762	0.004	0.004	0.000	0.000	0.000	0.000
326	A	345	ALA	0	0.031	0.019	38.735	0.004	0.004	0.000	0.000	0.000	0.000
327	A	346	TYR	0	-0.049	-0.055	37.728	0.006	0.006	0.000	0.000	0.000	0.000
328	A	347	ALA	0	-0.021	-0.029	40.507	0.004	0.004	0.000	0.000	0.000	0.000
329	A	348	ASP	-1	-0.835	-0.937	42.540	-0.061	-0.061	0.000	0.000	0.000	0.000
330	A	349	TYR	0	0.006	0.012	43.577	0.004	0.004	0.000	0.000	0.000	0.000
331	A	350	GLU	-1	-0.722	-0.858	43.809	-0.061	-0.061	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.858	-0.926	46.273	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	352	SER	0	-0.050	-0.025	48.320	0.003	0.003	0.000	0.000	0.000	0.000
334	A	353	ARG	1	0.704	0.823	46.456	0.060	0.060	0.000	0.000	0.000	0.000
335	A	354	MET	0	-0.020	-0.019	50.914	0.002	0.002	0.000	0.000	0.000	0.000
336	A	355	LYS	1	0.902	0.969	47.816	0.056	0.056	0.000	0.000	0.000	0.000
337	A	356	TYR	0	-0.006	-0.031	48.004	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.904	-0.933	47.109	-0.062	-0.062	0.000	0.000	0.000	0.000
339	A	358	LYS	1	0.858	0.915	42.002	0.071	0.071	0.000	0.000	0.000	0.000
340	A	359	VAL	0	0.024	0.045	43.127	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	360	HIS	0	0.081	0.039	42.827	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	361	SER	0	-0.091	-0.040	40.925	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	362	ILE	0	-0.017	-0.006	38.241	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	363	TYR	0	0.036	0.004	37.837	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	364	ASN	0	-0.032	-0.052	38.018	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	365	ARG	1	0.836	0.915	32.236	0.114	0.114	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.012	-0.004	32.203	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	367	LEU	0	-0.034	-0.018	32.976	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	368	ALA	0	-0.015	-0.002	33.486	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	369	ILE	0	-0.087	-0.028	27.619	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.872	-0.934	26.397	-0.157	-0.157	0.000	0.000	0.000	0.000
352	A	371	ASP	-1	-0.881	-0.925	24.464	-0.204	-0.204	0.000	0.000	0.000	0.000
353	A	372	ILE	0	0.054	0.010	27.323	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	373	ASP	-1	-0.749	-0.817	29.624	-0.099	-0.099	0.000	0.000	0.000	0.000
355	A	374	PRO	0	0.014	-0.013	32.414	0.005	0.005	0.000	0.000	0.000	0.000
356	A	375	THR	0	-0.011	-0.020	35.227	0.007	0.007	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.037	0.022	36.502	0.005	0.005	0.000	0.000	0.000	0.000
358	A	377	VAL	0	0.071	0.026	35.242	0.005	0.005	0.000	0.000	0.000	0.000
359	A	378	TYR	0	-0.041	-0.037	37.781	0.007	0.007	0.000	0.000	0.000	0.000
360	A	379	ILE	0	-0.021	-0.008	41.026	0.005	0.005	0.000	0.000	0.000	0.000
361	A	380	GLN	0	-0.030	-0.017	40.893	0.005	0.005	0.000	0.000	0.000	0.000
362	A	381	TYR	0	-0.054	-0.039	41.267	0.002	0.002	0.000	0.000	0.000	0.000
363	A	382	MET	0	-0.063	-0.029	43.582	0.003	0.003	0.000	0.000	0.000	0.000
364	A	383	LYS	1	0.905	0.965	45.365	0.063	0.063	0.000	0.000	0.000	0.000
365	A	384	PHE	0	0.024	0.010	45.606	0.002	0.002	0.000	0.000	0.000	0.000
366	A	385	ALA	0	0.059	0.024	47.655	0.003	0.003	0.000	0.000	0.000	0.000
367	A	386	ARG	1	0.911	0.972	49.452	0.047	0.047	0.000	0.000	0.000	0.000
368	A	387	ARG	1	0.719	0.846	46.863	0.058	0.058	0.000	0.000	0.000	0.000
369	A	388	ALA	0	0.037	0.036	51.170	0.002	0.002	0.000	0.000	0.000	0.000
370	A	389	GLU	-1	-0.831	-0.881	50.723	-0.054	-0.054	0.000	0.000	0.000	0.000
371	A	390	GLY	0	0.004	0.010	54.053	0.001	0.001	0.000	0.000	0.000	0.000
372	A	391	ILE	0	0.013	-0.027	54.247	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	392	LYS	1	0.906	0.938	53.551	0.046	0.046	0.000	0.000	0.000	0.000
374	A	393	SER	0	0.020	-0.012	51.075	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	GLY	0	0.058	0.025	49.890	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	395	ARG	1	0.825	0.879	49.292	0.040	0.040	0.000	0.000	0.000	0.000
377	A	396	MET	0	-0.006	0.039	48.901	0.000	0.000	0.000	0.000	0.000	0.000
378	A	397	ILE	0	0.029	0.019	43.871	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	398	PHE	0	0.057	0.017	44.955	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	399	LYS	1	0.801	0.864	45.726	0.060	0.060	0.000	0.000	0.000	0.000
381	A	400	LYS	1	0.916	0.966	42.155	0.074	0.074	0.000	0.000	0.000	0.000
382	A	401	ALA	0	0.015	0.004	41.211	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	402	ARG	1	0.861	0.948	41.149	0.054	0.054	0.000	0.000	0.000	0.000
384	A	403	GLU	-1	-0.888	-0.911	42.013	-0.063	-0.063	0.000	0.000	0.000	0.000
385	A	404	ASP	-1	-0.748	-0.813	35.775	-0.105	-0.105	0.000	0.000	0.000	0.000
386	A	405	ALA	0	-0.018	-0.025	35.036	0.001	0.001	0.000	0.000	0.000	0.000
387	A	406	ARG	1	0.764	0.859	31.044	0.122	0.122	0.000	0.000	0.000	0.000
388	A	407	THR	0	-0.069	-0.036	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	408	ARG	1	0.921	0.941	34.355	0.098	0.098	0.000	0.000	0.000	0.000
390	A	409	HIS	0	0.052	0.015	38.579	0.003	0.003	0.000	0.000	0.000	0.000
391	A	410	HIS	0	0.058	0.029	37.876	0.002	0.002	0.000	0.000	0.000	0.000
392	A	411	VAL	0	0.020	0.013	42.127	0.003	0.003	0.000	0.000	0.000	0.000
393	A	412	TYR	0	0.017	0.002	43.127	0.003	0.003	0.000	0.000	0.000	0.000
394	A	413	VAL	0	0.051	0.044	45.800	0.003	0.003	0.000	0.000	0.000	0.000
395	A	414	THR	0	-0.018	-0.016	44.901	0.002	0.002	0.000	0.000	0.000	0.000
396	A	415	ALA	0	-0.025	-0.023	47.536	0.002	0.002	0.000	0.000	0.000	0.000
397	A	416	ALA	0	0.003	0.009	49.446	0.002	0.002	0.000	0.000	0.000	0.000
398	A	417	LEU	0	0.018	0.007	49.648	0.002	0.002	0.000	0.000	0.000	0.000
399	A	418	MET	0	-0.009	0.012	51.112	0.001	0.001	0.000	0.000	0.000	0.000
400	A	419	GLU	-1	-0.817	-0.881	53.152	-0.041	-0.041	0.000	0.000	0.000	0.000
401	A	420	TYR	0	0.091	0.047	56.052	0.002	0.002	0.000	0.000	0.000	0.000
402	A	421	TYR	0	0.045	-0.003	53.099	0.002	0.002	0.000	0.000	0.000	0.000
403	A	422	CYS	0	-0.124	-0.036	55.228	0.000	0.000	0.000	0.000	0.000	0.000
404	A	423	SER	0	-0.039	-0.031	58.036	0.001	0.001	0.000	0.000	0.000	0.000
405	A	424	LYS	1	0.885	0.940	59.823	0.035	0.035	0.000	0.000	0.000	0.000
406	A	425	ASP	-1	-0.788	-0.877	60.035	-0.033	-0.033	0.000	0.000	0.000	0.000
407	A	426	LYS	1	0.958	0.974	59.425	0.028	0.028	0.000	0.000	0.000	0.000
408	A	427	SER	0	-0.005	-0.012	60.358	0.000	0.000	0.000	0.000	0.000	0.000
409	A	428	VAL	0	-0.072	-0.053	55.156	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	429	ALA	0	0.027	0.037	55.106	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	430	PHE	0	0.078	0.044	54.743	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	431	LYS	1	0.942	0.972	55.581	0.036	0.036	0.000	0.000	0.000	0.000
413	A	432	ILE	0	-0.035	-0.020	50.096	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	433	PHE	0	0.075	0.041	49.949	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	434	GLU	-1	-0.718	-0.787	51.014	-0.039	-0.039	0.000	0.000	0.000	0.000
416	A	435	LEU	0	-0.145	-0.075	49.436	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	436	GLY	0	-0.004	-0.017	47.584	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	437	LEU	0	-0.025	-0.022	47.358	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	438	LYS	1	0.905	0.962	48.817	0.046	0.046	0.000	0.000	0.000	0.000
420	A	439	LYS	1	0.902	0.955	42.258	0.065	0.065	0.000	0.000	0.000	0.000
421	A	440	TYR	0	0.001	-0.035	39.963	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	441	GLY	0	0.022	0.018	44.364	0.000	0.000	0.000	0.000	0.000	0.000
423	A	442	ASP	-1	-0.837	-0.923	41.109	-0.057	-0.057	0.000	0.000	0.000	0.000
424	A	443	ILE	0	-0.067	-0.019	39.230	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	444	PRO	0	0.066	0.043	41.289	0.001	0.001	0.000	0.000	0.000	0.000
426	A	445	GLU	-1	-0.837	-0.936	39.181	-0.061	-0.061	0.000	0.000	0.000	0.000
427	A	446	TYR	0	-0.071	-0.033	43.615	0.001	0.001	0.000	0.000	0.000	0.000
428	A	447	VAL	0	0.029	0.000	45.251	0.002	0.002	0.000	0.000	0.000	0.000
429	A	448	LEU	0	0.001	0.022	45.510	0.002	0.002	0.000	0.000	0.000	0.000
430	A	449	ALA	0	-0.034	-0.010	46.604	0.002	0.002	0.000	0.000	0.000	0.000
431	A	450	TYR	0	-0.099	-0.085	48.644	0.002	0.002	0.000	0.000	0.000	0.000
432	A	451	ILE	0	0.041	-0.004	51.337	0.001	0.001	0.000	0.000	0.000	0.000
433	A	452	ASP	-1	-0.828	-0.874	51.381	-0.036	-0.036	0.000	0.000	0.000	0.000
434	A	453	TYR	0	-0.019	-0.009	53.311	0.001	0.001	0.000	0.000	0.000	0.000
435	A	454	LEU	0	-0.027	-0.018	54.869	0.001	0.001	0.000	0.000	0.000	0.000
436	A	455	SER	0	0.004	-0.024	56.150	0.002	0.002	0.000	0.000	0.000	0.000
437	A	456	HIS	0	-0.036	0.000	54.322	0.002	0.002	0.000	0.000	0.000	0.000
438	A	457	LEU	0	-0.149	-0.073	59.313	0.001	0.001	0.000	0.000	0.000	0.000
439	A	458	ASN	0	-0.020	-0.020	61.689	0.001	0.001	0.000	0.000	0.000	0.000
440	A	459	GLU	-1	-0.799	-0.867	63.385	-0.024	-0.024	0.000	0.000	0.000	0.000
441	A	460	ASP	-1	-0.802	-0.908	63.579	-0.024	-0.024	0.000	0.000	0.000	0.000
442	A	461	ASN	0	-0.031	-0.019	63.580	0.000	0.000	0.000	0.000	0.000	0.000
443	A	462	ASN	0	-0.042	-0.052	62.034	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	463	THR	0	-0.012	0.001	58.336	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	464	ARG	1	0.803	0.873	59.079	0.022	0.022	0.000	0.000	0.000	0.000
446	A	465	VAL	0	-0.049	-0.022	60.279	0.000	0.000	0.000	0.000	0.000	0.000
447	A	466	LEU	0	-0.042	-0.022	53.966	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	467	PHE	0	0.029	0.009	54.022	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	468	GLU	-1	-0.769	-0.848	55.584	-0.026	-0.026	0.000	0.000	0.000	0.000
450	A	469	ARG	1	0.812	0.878	55.229	0.034	0.034	0.000	0.000	0.000	0.000
451	A	470	VAL	0	-0.006	0.007	50.405	0.000	0.000	0.000	0.000	0.000	0.000
452	A	471	LEU	0	-0.027	-0.003	51.381	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	472	THR	0	-0.005	-0.005	53.248	0.001	0.001	0.000	0.000	0.000	0.000
454	A	473	SER	0	-0.145	-0.077	52.646	0.000	0.000	0.000	0.000	0.000	0.000
455	A	474	GLY	0	0.007	-0.004	50.625	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	475	SER	0	-0.052	-0.015	47.810	0.000	0.000	0.000	0.000	0.000	0.000
457	A	476	LEU	0	-0.020	-0.007	44.671	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	477	PRO	0	-0.010	-0.005	42.339	0.002	0.002	0.000	0.000	0.000	0.000
459	A	478	PRO	0	0.068	0.053	45.184	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	479	GLU	-1	-0.811	-0.899	42.448	-0.037	-0.037	0.000	0.000	0.000	0.000
461	A	480	LYS	1	0.799	0.897	39.589	0.055	0.055	0.000	0.000	0.000	0.000
462	A	481	SER	0	0.002	-0.036	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	482	GLY	0	0.044	0.029	46.406	0.001	0.001	0.000	0.000	0.000	0.000
464	A	483	GLU	-1	-0.903	-0.968	44.130	-0.044	-0.044	0.000	0.000	0.000	0.000
465	A	484	ILE	0	-0.031	-0.002	47.949	0.001	0.001	0.000	0.000	0.000	0.000
466	A	485	TRP	0	0.068	0.018	50.399	0.002	0.002	0.000	0.000	0.000	0.000
467	A	486	ALA	0	-0.009	0.010	50.791	0.002	0.002	0.000	0.000	0.000	0.000
468	A	487	ARG	1	0.835	0.878	49.745	0.038	0.038	0.000	0.000	0.000	0.000
469	A	488	PHE	0	-0.028	-0.018	53.696	0.001	0.001	0.000	0.000	0.000	0.000
470	A	489	LEU	0	0.017	0.010	55.325	0.001	0.001	0.000	0.000	0.000	0.000
471	A	490	ALA	0	0.026	0.015	55.733	0.001	0.001	0.000	0.000	0.000	0.000
472	A	491	PHE	0	-0.037	-0.015	57.746	0.001	0.001	0.000	0.000	0.000	0.000
473	A	492	GLU	-1	-0.820	-0.900	59.745	-0.022	-0.022	0.000	0.000	0.000	0.000
474	A	493	SER	0	-0.045	-0.019	60.672	0.001	0.001	0.000	0.000	0.000	0.000
475	A	494	ASN	0	-0.128	-0.048	60.231	0.001	0.001	0.000	0.000	0.000	0.000
476	A	495	ILE	0	0.025	0.027	63.604	0.001	0.001	0.000	0.000	0.000	0.000
477	A	496	GLY	0	0.005	0.004	65.273	0.000	0.000	0.000	0.000	0.000	0.000
478	A	497	ASP	-1	-0.827	-0.921	66.851	-0.016	-0.016	0.000	0.000	0.000	0.000
479	A	498	LEU	0	0.078	0.040	65.778	0.000	0.000	0.000	0.000	0.000	0.000
480	A	499	ALA	0	0.000	0.003	66.049	0.000	0.000	0.000	0.000	0.000	0.000
481	A	500	SER	0	-0.079	-0.064	65.214	0.000	0.000	0.000	0.000	0.000	0.000
482	A	501	ILE	0	0.068	0.035	61.073	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	502	LEU	0	-0.033	-0.025	61.454	0.000	0.000	0.000	0.000	0.000	0.000
484	A	503	LYS	1	0.904	0.960	61.966	0.017	0.017	0.000	0.000	0.000	0.000
485	A	504	VAL	0	0.026	0.024	57.447	0.000	0.000	0.000	0.000	0.000	0.000
486	A	505	GLU	-1	-0.841	-0.890	57.690	-0.019	-0.019	0.000	0.000	0.000	0.000
487	A	506	LYS	1	0.963	0.956	57.229	0.015	0.015	0.000	0.000	0.000	0.000
488	A	507	ARG	1	0.797	0.880	57.251	0.024	0.024	0.000	0.000	0.000	0.000
489	A	508	ARG	1	0.982	0.996	51.870	0.024	0.024	0.000	0.000	0.000	0.000
490	A	509	PHE	0	-0.054	-0.034	52.760	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	510	THR	0	-0.027	-0.025	53.428	0.000	0.000	0.000	0.000	0.000	0.000
492	A	511	ALA	0	-0.036	-0.014	51.019	0.000	0.000	0.000	0.000	0.000	0.000
493	A	512	PHE	0	-0.029	-0.005	45.592	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	513	ARG	1	0.834	0.911	49.814	0.016	0.016	0.000	0.000	0.000	0.000
495	A	514	GLU	-1	-0.939	-0.970	45.700	-0.020	-0.020	0.000	0.000	0.000	0.000
496	A	515	GLU	-1	-0.924	-0.964	44.348	-0.031	-0.031	0.000	0.000	0.000	0.000
497	A	516	TYR	0	-0.046	-0.044	46.749	0.000	0.000	0.000	0.000	0.000	0.000
498	A	517	GLU	-1	-0.858	-0.899	50.022	-0.014	-0.014	0.000	0.000	0.000	0.000
499	A	518	GLY	0	-0.031	-0.011	50.748	0.000	0.000	0.000	0.000	0.000	0.000
500	A	519	LYS	1	0.847	0.917	47.368	0.018	0.018	0.000	0.000	0.000	0.000
501	A	520	GLU	-1	-0.777	-0.884	51.706	-0.016	-0.016	0.000	0.000	0.000	0.000
502	A	521	THR	0	0.011	-0.002	55.113	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	522	ALA	0	-0.009	-0.004	50.642	0.000	0.000	0.000	0.000	0.000	0.000
504	A	523	LEU	0	-0.002	-0.004	51.037	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	524	LEU	0	-0.051	-0.025	53.494	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	525	VAL	0	-0.008	-0.003	53.639	0.000	0.000	0.000	0.000	0.000	0.000
507	A	526	ASP	-1	-0.840	-0.917	51.802	-0.026	-0.026	0.000	0.000	0.000	0.000
508	A	527	ARG	1	0.747	0.876	55.135	0.017	0.017	0.000	0.000	0.000	0.000
509	A	528	TYR	0	-0.021	-0.032	58.410	0.000	0.000	0.000	0.000	0.000	0.000
510	A	529	LYS	1	0.830	0.939	50.739	0.028	0.028	0.000	0.000	0.000	0.000
511	A	530	PHE	0	0.019	0.009	57.283	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	531	MET	0	-0.040	-0.023	54.580	0.001	0.001	0.000	0.000	0.000	0.000
513	A	532	ASP	-1	-0.936	-0.957	53.628	-0.023	-0.023	0.000	0.000	0.000	0.000
514	A	533	LEU	0	-0.023	-0.003	54.599	0.001	0.001	0.000	0.000	0.000	0.000
515	A	534	TYR	0	0.002	-0.034	50.596	0.000	0.000	0.000	0.000	0.000	0.000
516	A	535	PRO	0	-0.040	-0.004	56.939	0.001	0.001	0.000	0.000	0.000	0.000
517	A	536	CYS	0	-0.047	-0.048	55.924	0.001	0.001	0.000	0.000	0.000	0.000
518	A	537	SER	0	0.027	-0.010	56.015	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	538	ALA	0	0.062	0.016	50.574	0.000	0.000	0.000	0.000	0.000	0.000
520	A	539	SER	0	-0.025	-0.022	51.184	0.000	0.000	0.000	0.000	0.000	0.000
521	A	540	GLU	-1	-0.840	-0.886	52.299	-0.011	-0.011	0.000	0.000	0.000	0.000
522	A	541	LEU	0	0.007	0.010	50.995	0.000	0.000	0.000	0.000	0.000	0.000
523	A	542	LYS	1	0.963	0.972	45.017	0.013	0.013	0.000	0.000	0.000	0.000
524	A	543	ALA	0	-0.042	-0.019	48.640	0.000	0.000	0.000	0.000	0.000	0.000
525	A	544	LEU	0	0.038	0.030	50.753	0.001	0.001	0.000	0.000	0.000	0.000
526	A	545	GLY	0	-0.088	-0.045	47.438	0.000	0.000	0.000	0.000	0.000	0.000
527	A	546	TYR	0	-0.083	-0.059	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	547	LYS	1	0.922	0.958	44.456	0.027	0.027	0.000	0.000	0.000	0.000
529	A	548	ASP	-1	-0.777	-0.852	46.293	-0.029	-0.029	0.000	0.000	0.000	0.000
530	A	549	VAL	0	-0.008	0.014	44.856	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:MET)