FMO DATABASE

FMODB ID: QVYVY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10424795.301849
FMO2-HF: Nuclear repulsion	10204466.535467
FMO2-HF: Total energy	-220328.766381
FMO2-MP2: Total energy	-220968.088956

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.
-2.461	1.775	0.498	-1.472	-3.261	-0.001

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 : 0.015 / q_NPA : -0.009

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	-0.741	-0.851	2.750	-4.124	-1.456	0.232	-1.001	-1.898	0.001
4	A	23	LYS	1	0.847	0.914	2.675	0.663	2.002	0.267	-0.441	-1.164	-0.002
5	A	24	LYS	1	0.785	0.862	4.490	0.975	1.204	-0.001	-0.030	-0.199	0.000
6	A	25	LEU	0	-0.056	-0.024	6.743	0.438	0.438	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.893	-0.932	5.748	-1.223	-1.223	0.000	0.000	0.000	0.000
8	A	27	GLU	-1	-0.860	-0.907	9.115	-0.652	-0.652	0.000	0.000	0.000	0.000
9	A	28	ASN	0	0.002	-0.001	10.785	0.162	0.162	0.000	0.000	0.000	0.000
10	A	29	PRO	0	0.053	0.028	11.782	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	30	TYR	0	0.002	-0.006	13.081	0.012	0.012	0.000	0.000	0.000	0.000
12	A	31	ASP	-1	-0.767	-0.877	9.728	-0.305	-0.305	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.013	-0.004	11.374	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.851	-0.897	9.614	0.128	0.128	0.000	0.000	0.000	0.000
15	A	34	ALA	0	0.024	0.016	7.235	0.180	0.180	0.000	0.000	0.000	0.000
16	A	35	TRP	0	0.007	-0.017	8.244	0.041	0.041	0.000	0.000	0.000	0.000
17	A	36	SER	0	-0.033	-0.014	11.251	0.098	0.098	0.000	0.000	0.000	0.000
18	A	37	ILE	0	-0.036	-0.017	5.615	0.096	0.096	0.000	0.000	0.000	0.000
19	A	38	LEU	0	0.007	0.006	7.436	0.095	0.095	0.000	0.000	0.000	0.000
20	A	39	ILE	0	0.001	-0.013	9.619	0.039	0.039	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.879	0.933	10.975	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.792	-0.870	8.790	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	42	ALA	0	-0.012	0.014	11.699	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	43	GLN	0	-0.076	-0.044	14.315	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	44	ASN	0	-0.057	-0.024	13.474	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	45	GLN	0	-0.055	-0.056	12.133	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	46	PRO	0	0.039	0.018	16.802	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	47	ILE	0	0.055	0.031	18.374	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	48	ASP	-1	-0.816	-0.891	19.721	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.774	0.893	10.447	0.174	0.174	0.000	0.000	0.000	0.000
31	A	50	ALA	0	0.077	0.037	15.342	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	51	ARG	1	0.774	0.842	16.605	0.095	0.095	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.879	0.938	14.349	0.235	0.235	0.000	0.000	0.000	0.000
34	A	53	THR	0	0.021	0.012	12.067	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	54	TYR	0	0.017	0.000	14.161	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	55	GLU	-1	-0.745	-0.805	17.577	-0.200	-0.200	0.000	0.000	0.000	0.000
37	A	56	ARG	1	0.800	0.860	8.047	1.179	1.179	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.015	0.022	14.654	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	58	VAL	0	-0.031	-0.034	16.259	0.016	0.016	0.000	0.000	0.000	0.000
40	A	59	ALA	0	-0.038	-0.020	18.065	0.018	0.018	0.000	0.000	0.000	0.000
41	A	60	GLN	0	0.003	0.027	15.115	0.006	0.006	0.000	0.000	0.000	0.000
42	A	61	PHE	0	-0.030	-0.018	15.290	0.027	0.027	0.000	0.000	0.000	0.000
43	A	62	PRO	0	0.004	0.004	20.457	0.031	0.031	0.000	0.000	0.000	0.000
44	A	63	SER	0	-0.014	-0.006	23.766	0.009	0.009	0.000	0.000	0.000	0.000
45	A	64	SER	0	0.063	0.034	20.941	0.025	0.025	0.000	0.000	0.000	0.000
46	A	65	GLY	0	0.001	-0.017	23.562	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	66	ARG	1	0.909	0.954	21.221	0.020	0.020	0.000	0.000	0.000	0.000
48	A	67	PHE	0	0.031	-0.002	17.337	0.014	0.014	0.000	0.000	0.000	0.000
49	A	68	TRP	0	0.019	-0.009	21.053	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.838	0.916	23.794	0.034	0.034	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.032	-0.002	17.758	0.006	0.006	0.000	0.000	0.000	0.000
52	A	71	TYR	0	-0.040	-0.038	20.979	0.009	0.009	0.000	0.000	0.000	0.000
53	A	72	ILE	0	0.013	-0.013	21.924	0.007	0.007	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.795	-0.898	24.476	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	74	ALA	0	-0.008	0.007	21.473	0.011	0.011	0.000	0.000	0.000	0.000
56	A	75	GLU	-1	-0.750	-0.871	23.465	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	76	ILE	0	-0.026	-0.007	25.730	0.005	0.005	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.938	0.973	21.879	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	78	ALA	0	-0.047	-0.026	25.153	0.006	0.006	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.878	0.940	27.252	0.018	0.018	0.000	0.000	0.000	0.000
61	A	80	ASN	0	0.037	0.047	25.910	0.001	0.001	0.000	0.000	0.000	0.000
62	A	81	TYR	0	-0.022	-0.059	29.734	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	82	ASP	-1	-0.831	-0.893	30.768	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	83	LYS	1	0.819	0.885	25.798	0.076	0.076	0.000	0.000	0.000	0.000
65	A	84	VAL	0	0.029	0.018	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	85	GLU	-1	-0.807	-0.862	29.813	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.902	0.937	29.454	0.083	0.083	0.000	0.000	0.000	0.000
68	A	87	LEU	0	-0.007	0.013	24.961	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	88	PHE	0	0.052	0.024	28.387	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	89	GLN	0	0.005	0.006	31.254	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	90	ARG	1	0.783	0.868	23.214	0.167	0.167	0.000	0.000	0.000	0.000
72	A	91	CYS	0	-0.034	-0.009	27.386	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.043	0.022	29.457	0.002	0.002	0.000	0.000	0.000	0.000
74	A	93	MET	0	-0.029	0.007	32.429	0.005	0.005	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.886	0.942	29.616	0.125	0.125	0.000	0.000	0.000	0.000
76	A	95	VAL	0	0.031	0.034	27.658	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	96	LEU	0	0.026	0.025	30.874	0.005	0.005	0.000	0.000	0.000	0.000
78	A	97	HIS	0	0.039	0.022	27.904	0.003	0.003	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.054	0.019	30.994	0.001	0.001	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.817	-0.916	29.304	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.010	0.002	27.597	0.002	0.002	0.000	0.000	0.000	0.000
82	A	101	TRP	0	0.047	0.012	30.205	0.002	0.002	0.000	0.000	0.000	0.000
83	A	102	LYS	1	0.865	0.925	32.985	0.020	0.020	0.000	0.000	0.000	0.000
84	A	103	CYS	0	-0.074	-0.013	29.559	0.001	0.001	0.000	0.000	0.000	0.000
85	A	104	TYR	0	0.033	0.012	32.104	0.002	0.002	0.000	0.000	0.000	0.000
86	A	105	LEU	0	-0.002	-0.006	34.202	0.002	0.002	0.000	0.000	0.000	0.000
87	A	106	SER	0	-0.001	-0.014	34.144	0.004	0.004	0.000	0.000	0.000	0.000
88	A	107	TYR	0	-0.028	-0.045	33.078	0.002	0.002	0.000	0.000	0.000	0.000
89	A	108	VAL	0	-0.045	-0.017	35.069	0.001	0.001	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.873	0.917	37.261	0.016	0.016	0.000	0.000	0.000	0.000
91	A	110	GLU	-1	-0.862	-0.893	34.969	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.046	-0.039	36.203	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.834	0.902	38.489	0.041	0.041	0.000	0.000	0.000	0.000
94	A	113	GLY	0	0.050	0.026	41.722	0.001	0.001	0.000	0.000	0.000	0.000
95	A	114	LYS	1	0.936	0.965	43.419	0.012	0.012	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.003	0.012	43.570	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	PRO	0	0.054	0.023	47.150	0.001	0.001	0.000	0.000	0.000	0.000
98	A	117	SER	0	0.028	0.019	49.269	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	TYR	0	-0.033	-0.021	43.256	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	LYS	1	0.903	0.924	46.929	0.012	0.012	0.000	0.000	0.000	0.000
101	A	120	GLU	-1	-0.871	-0.939	48.791	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	121	LYS	1	0.891	0.937	44.069	0.029	0.029	0.000	0.000	0.000	0.000
103	A	122	MET	0	-0.026	0.022	41.015	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.033	0.017	44.762	0.000	0.000	0.000	0.000	0.000	0.000
105	A	124	GLN	0	0.020	0.016	44.404	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	ALA	0	-0.021	-0.014	40.672	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	126	TYR	0	0.007	-0.010	41.728	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.810	-0.888	43.573	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	128	PHE	0	-0.057	-0.030	38.780	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	129	ALA	0	0.013	0.005	39.460	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	130	LEU	0	-0.017	-0.023	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.817	-0.891	43.383	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.793	0.884	36.811	0.061	0.061	0.000	0.000	0.000	0.000
114	A	133	ILE	0	-0.017	-0.004	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.005	0.002	38.692	0.003	0.003	0.000	0.000	0.000	0.000
116	A	135	MET	0	-0.014	0.006	41.362	0.003	0.003	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.774	-0.876	35.530	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	137	ILE	0	-0.005	0.039	37.406	0.003	0.003	0.000	0.000	0.000	0.000
119	A	138	MET	0	-0.005	-0.018	35.359	0.004	0.004	0.000	0.000	0.000	0.000
120	A	139	SER	0	-0.047	-0.033	38.083	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	TYR	0	0.019	-0.007	39.699	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.015	-0.013	39.365	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	ILE	0	-0.005	-0.004	37.686	0.000	0.000	0.000	0.000	0.000	0.000
124	A	143	TRP	0	0.016	0.010	41.662	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	VAL	0	-0.007	0.005	44.312	0.000	0.000	0.000	0.000	0.000	0.000
126	A	145	ASP	-1	-0.819	-0.895	41.322	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	146	TYR	0	-0.065	-0.050	44.381	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ILE	0	-0.013	-0.009	46.549	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	ASN	0	0.028	-0.004	47.106	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	PHE	0	-0.005	0.009	46.696	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	LEU	0	-0.023	-0.016	48.721	0.000	0.000	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.818	0.900	51.431	0.006	0.006	0.000	0.000	0.000	0.000
133	A	152	GLY	0	0.007	0.019	51.683	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	VAL	0	-0.061	-0.018	52.231	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.860	-0.905	54.208	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	155	ALA	0	-0.037	-0.025	57.248	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	VAL	0	0.046	0.023	60.578	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	GLY	0	0.015	0.017	64.178	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	158	SER	0	0.024	-0.012	66.640	0.001	0.001	0.000	0.000	0.000	0.000
140	A	159	TYR	0	0.007	0.003	63.348	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.030	0.016	61.623	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	GLU	-1	-0.780	-0.874	61.146	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	162	ASN	0	0.003	-0.001	61.491	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.047	0.035	59.195	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	ARG	1	0.808	0.898	56.200	0.008	0.008	0.000	0.000	0.000	0.000
146	A	165	ILE	0	0.009	0.008	57.252	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	THR	0	-0.041	-0.029	58.528	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	ALA	0	-0.034	-0.015	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.018	0.005	53.671	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	ARG	1	0.896	0.934	54.182	0.010	0.010	0.000	0.000	0.000	0.000
151	A	170	ARG	1	0.936	0.992	53.587	0.019	0.019	0.000	0.000	0.000	0.000
152	A	171	VAL	0	0.020	0.012	48.607	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	TYR	0	-0.004	-0.019	50.860	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	GLN	0	-0.004	-0.002	52.550	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	ARG	1	0.854	0.920	47.649	0.028	0.028	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.056	0.023	48.464	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	CYS	0	-0.105	-0.070	49.297	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	VAL	0	0.033	0.007	51.274	0.001	0.001	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.005	-0.012	43.910	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	179	PRO	0	-0.012	-0.015	45.272	0.002	0.002	0.000	0.000	0.000	0.000
161	A	180	MET	0	-0.029	0.024	42.646	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.048	0.017	39.488	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	ASN	0	-0.059	-0.035	42.891	0.003	0.003	0.000	0.000	0.000	0.000
164	A	183	ILE	0	0.016	0.027	45.510	0.001	0.001	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.794	-0.874	48.186	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	185	GLN	0	0.016	0.019	47.682	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	LEU	0	0.005	0.001	47.647	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	TRP	0	0.071	0.032	50.112	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	ARG	1	0.874	0.940	51.450	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.771	-0.881	50.940	0.000	0.000	0.000	0.000	0.000	0.000
171	A	190	TYR	0	-0.068	-0.033	53.942	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	191	ASN	0	-0.019	-0.026	55.612	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.902	0.935	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	193	TYR	0	0.001	0.005	56.472	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.722	-0.845	58.574	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	195	GLU	-1	-0.867	-0.935	61.545	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.034	-0.009	61.372	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.055	-0.019	61.589	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	ASN	0	-0.001	-0.010	64.336	0.000	0.000	0.000	0.000	0.000	0.000
180	A	199	ILE	0	0.078	0.042	66.097	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	HIS	0	0.005	0.017	67.563	0.000	0.000	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.023	-0.004	68.128	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	ALA	0	-0.009	0.008	64.046	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.807	0.890	64.670	0.003	0.003	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.935	0.946	66.000	0.009	0.009	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.044	-0.017	62.329	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	ILE	0	-0.032	0.000	60.611	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	GLU	-1	-0.920	-0.970	61.828	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	208	ASP	-1	-0.835	-0.904	63.791	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	209	ARG	1	0.831	0.908	58.475	0.011	0.011	0.000	0.000	0.000	0.000
191	A	210	SER	0	-0.005	0.009	58.646	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	ARG	1	0.900	0.943	58.576	0.011	0.011	0.000	0.000	0.000	0.000
193	A	212	ASP	-1	-0.835	-0.915	57.168	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	213	TYR	0	0.041	0.015	52.317	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	MET	0	-0.040	-0.015	53.816	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ASN	0	-0.024	-0.008	54.433	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	ALA	0	0.064	0.031	50.472	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.821	0.891	49.651	0.004	0.004	0.000	0.000	0.000	0.000
199	A	218	ARG	1	0.742	0.848	49.884	0.015	0.015	0.000	0.000	0.000	0.000
200	A	219	VAL	0	0.037	0.020	47.056	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	ALA	0	-0.013	-0.008	45.703	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	LYS	1	0.877	0.929	44.782	0.004	0.004	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.793	-0.865	45.294	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	223	TYR	0	0.010	-0.002	39.517	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.828	-0.934	40.752	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	225	THR	0	-0.090	-0.041	40.153	0.002	0.002	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.007	0.003	39.855	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	MET	0	-0.020	0.002	35.499	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	228	LYS	1	0.789	0.893	35.276	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	GLY	0	0.024	0.023	34.051	0.004	0.004	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.036	-0.013	32.087	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	231	ASP	-1	-0.785	-0.884	25.911	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	232	ARG	1	0.856	0.902	28.922	0.028	0.028	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.078	-0.045	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	234	ALA	0	0.015	0.016	22.401	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	235	PRO	0	-0.037	-0.022	18.525	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	236	SER	0	0.024	0.028	21.490	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.011	-0.014	18.913	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	238	PRO	0	-0.017	-0.001	20.067	0.022	0.022	0.000	0.000	0.000	0.000
220	A	239	PRO	0	0.027	0.020	22.262	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	240	GLN	0	-0.027	-0.020	18.176	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.020	-0.002	21.414	0.021	0.021	0.000	0.000	0.000	0.000
223	A	242	THR	0	0.004	-0.001	23.187	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	243	PRO	0	0.028	0.025	23.182	0.009	0.009	0.000	0.000	0.000	0.000
225	A	244	GLN	0	0.010	-0.007	24.079	0.004	0.004	0.000	0.000	0.000	0.000
226	A	245	GLU	-1	-0.826	-0.906	24.491	-0.110	-0.110	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.066	0.022	26.802	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	GLN	0	0.025	-0.002	29.739	0.002	0.002	0.000	0.000	0.000	0.000
229	A	248	GLN	0	0.014	-0.011	27.923	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	VAL	0	0.008	0.002	29.777	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ASP	-1	-0.827	-0.900	32.234	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	251	MET	0	-0.036	0.007	32.775	0.003	0.003	0.000	0.000	0.000	0.000
233	A	252	TRP	0	0.057	0.021	30.026	0.002	0.002	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.834	0.903	35.121	0.064	0.064	0.000	0.000	0.000	0.000
235	A	254	LYS	1	0.854	0.926	37.923	0.030	0.030	0.000	0.000	0.000	0.000
236	A	255	TYR	0	-0.056	-0.034	36.935	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	ILE	0	0.017	0.000	36.575	0.001	0.001	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.029	-0.020	40.661	0.002	0.002	0.000	0.000	0.000	0.000
239	A	258	TRP	0	-0.023	-0.014	43.137	0.001	0.001	0.000	0.000	0.000	0.000
240	A	259	GLU	-1	-0.744	-0.831	42.711	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	260	LYS	1	0.884	0.936	42.714	0.046	0.046	0.000	0.000	0.000	0.000
242	A	261	SER	0	-0.114	-0.059	46.672	0.001	0.001	0.000	0.000	0.000	0.000
243	A	262	ASN	0	-0.010	0.001	49.226	0.003	0.003	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.055	0.044	46.818	0.002	0.002	0.000	0.000	0.000	0.000
245	A	264	LEU	0	-0.043	-0.026	49.107	0.002	0.002	0.000	0.000	0.000	0.000
246	A	265	ARG	1	0.974	0.982	51.877	0.013	0.013	0.000	0.000	0.000	0.000
247	A	266	THR	0	-0.043	-0.021	53.557	0.001	0.001	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.818	-0.906	55.491	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	268	ASP	-1	-0.868	-0.902	54.007	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	269	GLN	0	0.065	0.011	51.164	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	THR	0	-0.055	-0.042	50.930	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.003	0.002	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	272	ILE	0	0.009	0.011	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	273	THR	0	0.007	0.006	45.945	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	LYS	1	0.897	0.957	44.399	0.036	0.036	0.000	0.000	0.000	0.000
256	A	275	ARG	1	0.830	0.873	42.900	0.026	0.026	0.000	0.000	0.000	0.000
257	A	276	VAL	0	0.011	0.009	42.202	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	277	MET	0	-0.009	0.005	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	278	PHE	0	-0.016	-0.008	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.014	0.007	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	280	TYR	0	0.019	-0.021	36.445	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	GLU	-1	-0.823	-0.872	34.799	-0.081	-0.081	0.000	0.000	0.000	0.000
263	A	282	GLN	0	-0.084	-0.057	33.067	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	283	CYS	0	-0.036	0.008	31.669	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.022	0.008	30.509	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	285	LEU	0	-0.058	-0.028	28.427	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	286	VAL	0	-0.028	0.000	25.647	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.009	-0.002	25.983	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	288	GLY	0	0.058	0.031	27.537	0.001	0.001	0.000	0.000	0.000	0.000
270	A	289	HIS	0	-0.026	-0.012	22.003	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	290	HIS	0	0.017	-0.001	26.133	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	291	PRO	0	-0.001	-0.022	29.501	0.007	0.007	0.000	0.000	0.000	0.000
273	A	292	ASP	-1	-0.822	-0.907	32.358	-0.078	-0.078	0.000	0.000	0.000	0.000
274	A	293	ILE	0	0.029	0.018	31.875	0.007	0.007	0.000	0.000	0.000	0.000
275	A	294	TRP	0	-0.019	-0.026	29.740	0.007	0.007	0.000	0.000	0.000	0.000
276	A	295	TYR	0	-0.040	-0.029	35.314	0.003	0.003	0.000	0.000	0.000	0.000
277	A	296	GLU	-1	-0.830	-0.899	38.113	-0.052	-0.052	0.000	0.000	0.000	0.000
278	A	297	ALA	0	-0.028	-0.003	37.936	0.004	0.004	0.000	0.000	0.000	0.000
279	A	298	ALA	0	0.030	0.009	39.510	0.004	0.004	0.000	0.000	0.000	0.000
280	A	299	GLN	0	-0.014	0.004	41.296	0.002	0.002	0.000	0.000	0.000	0.000
281	A	300	TYR	0	0.049	0.008	43.170	0.004	0.004	0.000	0.000	0.000	0.000
282	A	301	LEU	0	0.007	0.010	42.002	0.003	0.003	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.831	-0.892	45.539	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	303	GLN	0	-0.022	-0.019	47.572	0.001	0.001	0.000	0.000	0.000	0.000
285	A	304	SER	0	-0.013	-0.029	47.668	0.003	0.003	0.000	0.000	0.000	0.000
286	A	305	SER	0	-0.095	-0.044	49.331	0.002	0.002	0.000	0.000	0.000	0.000
287	A	306	LYS	1	0.844	0.897	50.905	0.045	0.045	0.000	0.000	0.000	0.000
288	A	307	LEU	0	0.064	0.042	53.283	0.002	0.002	0.000	0.000	0.000	0.000
289	A	308	LEU	0	-0.040	-0.029	52.220	0.002	0.002	0.000	0.000	0.000	0.000
290	A	309	ALA	0	-0.052	-0.035	55.667	0.001	0.001	0.000	0.000	0.000	0.000
291	A	310	GLU	-1	-0.938	-0.966	56.888	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	311	LYS	1	0.862	0.937	55.892	0.029	0.029	0.000	0.000	0.000	0.000
293	A	312	GLY	0	0.040	0.031	60.579	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.838	-0.908	56.611	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	314	MET	0	0.015	-0.024	56.637	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	315	ASN	0	-0.011	0.000	55.964	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	316	ASN	0	-0.016	-0.020	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	317	ALA	0	0.019	0.024	51.738	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	318	LYS	1	0.899	0.953	51.284	0.035	0.035	0.000	0.000	0.000	0.000
300	A	319	LEU	0	0.006	0.017	47.345	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	320	PHE	0	0.050	0.009	46.172	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	321	SER	0	0.023	0.044	46.386	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	322	ASP	-1	-0.759	-0.880	46.055	-0.058	-0.058	0.000	0.000	0.000	0.000
304	A	323	GLU	-1	-0.925	-0.968	41.075	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	324	ALA	0	0.029	0.014	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	325	ALA	0	-0.013	-0.005	41.297	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	326	ASN	0	-0.042	-0.017	38.558	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	327	ILE	0	0.022	0.011	36.903	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	328	TYR	0	0.041	0.013	36.075	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.787	-0.849	35.544	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.791	0.876	33.420	0.074	0.074	0.000	0.000	0.000	0.000
312	A	331	ALA	0	0.057	0.055	31.618	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	332	ILE	0	-0.030	-0.005	30.486	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	333	SER	0	0.001	-0.009	30.533	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	334	THR	0	-0.121	-0.070	27.734	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	335	LEU	0	0.023	0.026	23.619	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	336	LEU	0	0.000	0.015	25.521	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	337	LYS	1	0.849	0.908	24.461	0.201	0.201	0.000	0.000	0.000	0.000
319	A	338	LYS	1	0.863	0.926	24.408	0.216	0.216	0.000	0.000	0.000	0.000
320	A	339	ASN	0	0.014	0.010	28.769	0.011	0.011	0.000	0.000	0.000	0.000
321	A	340	MET	0	0.041	0.012	30.892	0.010	0.010	0.000	0.000	0.000	0.000
322	A	341	LEU	0	0.010	0.024	34.092	0.006	0.006	0.000	0.000	0.000	0.000
323	A	342	LEU	0	0.024	0.012	32.260	0.006	0.006	0.000	0.000	0.000	0.000
324	A	343	TYR	0	0.001	-0.007	31.379	0.007	0.007	0.000	0.000	0.000	0.000
325	A	344	PHE	0	-0.013	-0.019	36.805	0.004	0.004	0.000	0.000	0.000	0.000
326	A	345	ALA	0	0.021	0.020	38.984	0.004	0.004	0.000	0.000	0.000	0.000
327	A	346	TYR	0	-0.046	-0.059	37.977	0.007	0.007	0.000	0.000	0.000	0.000
328	A	347	ALA	0	-0.007	-0.005	40.790	0.004	0.004	0.000	0.000	0.000	0.000
329	A	348	ASP	-1	-0.711	-0.857	42.584	-0.063	-0.063	0.000	0.000	0.000	0.000
330	A	349	TYR	0	-0.022	-0.006	43.721	0.004	0.004	0.000	0.000	0.000	0.000
331	A	350	GLU	-1	-0.719	-0.841	43.899	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.881	-0.933	46.480	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	352	SER	0	-0.047	-0.034	48.539	0.003	0.003	0.000	0.000	0.000	0.000
334	A	353	ARG	1	0.724	0.813	46.490	0.058	0.058	0.000	0.000	0.000	0.000
335	A	354	MET	0	-0.025	-0.017	50.971	0.001	0.001	0.000	0.000	0.000	0.000
336	A	355	LYS	1	0.852	0.952	48.049	0.055	0.055	0.000	0.000	0.000	0.000
337	A	356	TYR	0	0.019	-0.017	47.891	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.908	-0.943	47.232	-0.063	-0.063	0.000	0.000	0.000	0.000
339	A	358	LYS	1	0.859	0.921	42.275	0.068	0.068	0.000	0.000	0.000	0.000
340	A	359	VAL	0	0.016	0.039	43.197	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	360	HIS	0	0.054	0.025	42.985	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	361	SER	0	-0.097	-0.043	41.124	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	362	ILE	0	-0.009	0.003	38.323	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	363	TYR	0	0.002	-0.015	37.886	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	364	ASN	0	-0.025	-0.048	38.053	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	365	ARG	1	0.831	0.907	32.451	0.112	0.112	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.010	0.000	32.326	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	367	LEU	0	-0.031	-0.021	33.142	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	368	ALA	0	-0.007	0.010	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	369	ILE	0	-0.062	-0.011	27.704	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.878	-0.934	26.476	-0.164	-0.164	0.000	0.000	0.000	0.000
352	A	371	ASP	-1	-0.859	-0.923	23.992	-0.218	-0.218	0.000	0.000	0.000	0.000
353	A	372	ILE	0	0.003	-0.001	26.992	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	373	ASP	-1	-0.723	-0.815	29.610	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	374	PRO	0	0.022	-0.003	32.550	0.005	0.005	0.000	0.000	0.000	0.000
356	A	375	THR	0	-0.031	-0.023	35.443	0.008	0.008	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.025	0.003	36.035	0.006	0.006	0.000	0.000	0.000	0.000
358	A	377	VAL	0	0.031	0.011	35.080	0.005	0.005	0.000	0.000	0.000	0.000
359	A	378	TYR	0	-0.035	-0.047	37.925	0.008	0.008	0.000	0.000	0.000	0.000
360	A	379	ILE	0	0.001	0.000	40.861	0.005	0.005	0.000	0.000	0.000	0.000
361	A	380	GLN	0	-0.056	-0.019	41.080	0.006	0.006	0.000	0.000	0.000	0.000
362	A	381	TYR	0	-0.024	-0.020	41.369	0.003	0.003	0.000	0.000	0.000	0.000
363	A	382	MET	0	-0.046	-0.023	43.560	0.003	0.003	0.000	0.000	0.000	0.000
364	A	383	LYS	1	0.878	0.947	45.046	0.068	0.068	0.000	0.000	0.000	0.000
365	A	384	PHE	0	0.029	0.019	45.656	0.002	0.002	0.000	0.000	0.000	0.000
366	A	385	ALA	0	0.026	0.015	47.649	0.003	0.003	0.000	0.000	0.000	0.000
367	A	386	ARG	1	0.914	0.947	49.467	0.049	0.049	0.000	0.000	0.000	0.000
368	A	387	ARG	1	0.676	0.814	46.652	0.061	0.061	0.000	0.000	0.000	0.000
369	A	388	ALA	0	0.017	0.018	51.395	0.002	0.002	0.000	0.000	0.000	0.000
370	A	389	GLU	-1	-0.806	-0.864	50.696	-0.056	-0.056	0.000	0.000	0.000	0.000
371	A	390	GLY	0	0.011	0.018	54.187	0.001	0.001	0.000	0.000	0.000	0.000
372	A	391	ILE	0	0.003	-0.026	54.111	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	392	LYS	1	0.891	0.925	53.272	0.049	0.049	0.000	0.000	0.000	0.000
374	A	393	SER	0	0.026	-0.008	50.713	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	GLY	0	0.072	0.033	49.655	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	395	ARG	1	0.844	0.884	49.177	0.043	0.043	0.000	0.000	0.000	0.000
377	A	396	MET	0	0.003	0.041	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	397	ILE	0	-0.012	0.004	43.932	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	398	PHE	0	0.069	0.012	44.811	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	399	LYS	1	0.765	0.854	45.887	0.064	0.064	0.000	0.000	0.000	0.000
381	A	400	LYS	1	0.911	0.951	41.958	0.076	0.076	0.000	0.000	0.000	0.000
382	A	401	ALA	0	0.035	0.021	41.214	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	402	ARG	1	0.854	0.944	41.317	0.059	0.059	0.000	0.000	0.000	0.000
384	A	403	GLU	-1	-0.874	-0.909	42.101	-0.068	-0.068	0.000	0.000	0.000	0.000
385	A	404	ASP	-1	-0.754	-0.825	35.840	-0.113	-0.113	0.000	0.000	0.000	0.000
386	A	405	ALA	0	0.010	-0.004	35.338	0.001	0.001	0.000	0.000	0.000	0.000
387	A	406	ARG	1	0.770	0.857	31.012	0.129	0.129	0.000	0.000	0.000	0.000
388	A	407	THR	0	-0.087	-0.037	34.617	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	408	ARG	1	0.910	0.943	34.360	0.108	0.108	0.000	0.000	0.000	0.000
390	A	409	HIS	0	-0.004	-0.022	38.460	0.004	0.004	0.000	0.000	0.000	0.000
391	A	410	HIS	0	0.071	0.038	38.207	0.003	0.003	0.000	0.000	0.000	0.000
392	A	411	VAL	0	0.005	0.003	42.043	0.004	0.004	0.000	0.000	0.000	0.000
393	A	412	TYR	0	0.006	0.008	42.676	0.004	0.004	0.000	0.000	0.000	0.000
394	A	413	VAL	0	0.058	0.038	45.794	0.003	0.003	0.000	0.000	0.000	0.000
395	A	414	THR	0	-0.024	-0.016	45.068	0.002	0.002	0.000	0.000	0.000	0.000
396	A	415	ALA	0	-0.007	-0.010	47.608	0.002	0.002	0.000	0.000	0.000	0.000
397	A	416	ALA	0	-0.008	0.003	49.591	0.002	0.002	0.000	0.000	0.000	0.000
398	A	417	LEU	0	0.037	0.014	49.690	0.003	0.003	0.000	0.000	0.000	0.000
399	A	418	MET	0	-0.034	-0.003	50.706	0.001	0.001	0.000	0.000	0.000	0.000
400	A	419	GLU	-1	-0.807	-0.864	52.747	-0.044	-0.044	0.000	0.000	0.000	0.000
401	A	420	TYR	0	0.047	0.026	55.674	0.002	0.002	0.000	0.000	0.000	0.000
402	A	421	TYR	0	0.058	0.016	53.248	0.002	0.002	0.000	0.000	0.000	0.000
403	A	422	CYS	0	-0.113	-0.035	54.945	0.001	0.001	0.000	0.000	0.000	0.000
404	A	423	SER	0	-0.028	-0.049	57.832	0.002	0.002	0.000	0.000	0.000	0.000
405	A	424	LYS	1	0.865	0.929	59.493	0.038	0.038	0.000	0.000	0.000	0.000
406	A	425	ASP	-1	-0.781	-0.860	59.893	-0.036	-0.036	0.000	0.000	0.000	0.000
407	A	426	LYS	1	0.989	0.984	59.106	0.031	0.031	0.000	0.000	0.000	0.000
408	A	427	SER	0	-0.015	-0.015	59.516	0.000	0.000	0.000	0.000	0.000	0.000
409	A	428	VAL	0	-0.066	-0.049	55.353	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	429	ALA	0	0.004	0.018	54.866	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	430	PHE	0	0.039	0.024	54.505	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	431	LYS	1	0.937	0.961	55.186	0.040	0.040	0.000	0.000	0.000	0.000
413	A	432	ILE	0	-0.052	-0.024	49.920	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	433	PHE	0	0.075	0.038	49.770	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	434	GLU	-1	-0.699	-0.782	50.846	-0.044	-0.044	0.000	0.000	0.000	0.000
416	A	435	LEU	0	-0.119	-0.058	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	436	GLY	0	0.015	0.004	46.892	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	437	LEU	0	0.029	0.012	46.634	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	438	LYS	1	0.892	0.946	48.000	0.052	0.052	0.000	0.000	0.000	0.000
420	A	439	LYS	1	0.846	0.935	42.028	0.073	0.073	0.000	0.000	0.000	0.000
421	A	440	TYR	0	0.003	-0.030	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	441	GLY	0	0.035	0.027	43.752	0.000	0.000	0.000	0.000	0.000	0.000
423	A	442	ASP	-1	-0.798	-0.892	40.799	-0.067	-0.067	0.000	0.000	0.000	0.000
424	A	443	ILE	0	-0.046	-0.009	39.126	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	444	PRO	0	0.069	0.031	41.466	0.002	0.002	0.000	0.000	0.000	0.000
426	A	445	GLU	-1	-0.772	-0.891	39.794	-0.071	-0.071	0.000	0.000	0.000	0.000
427	A	446	TYR	0	-0.089	-0.047	43.879	0.001	0.001	0.000	0.000	0.000	0.000
428	A	447	VAL	0	0.013	-0.004	45.407	0.003	0.003	0.000	0.000	0.000	0.000
429	A	448	LEU	0	0.014	0.013	45.602	0.003	0.003	0.000	0.000	0.000	0.000
430	A	449	ALA	0	-0.011	0.002	47.163	0.002	0.002	0.000	0.000	0.000	0.000
431	A	450	TYR	0	-0.084	-0.076	49.162	0.002	0.002	0.000	0.000	0.000	0.000
432	A	451	ILE	0	0.051	0.020	51.654	0.002	0.002	0.000	0.000	0.000	0.000
433	A	452	ASP	-1	-0.838	-0.866	51.618	-0.040	-0.040	0.000	0.000	0.000	0.000
434	A	453	TYR	0	-0.012	-0.021	53.228	0.002	0.002	0.000	0.000	0.000	0.000
435	A	454	LEU	0	-0.029	-0.020	54.989	0.001	0.001	0.000	0.000	0.000	0.000
436	A	455	SER	0	0.015	-0.012	56.510	0.002	0.002	0.000	0.000	0.000	0.000
437	A	456	HIS	0	-0.040	-0.017	54.234	0.003	0.003	0.000	0.000	0.000	0.000
438	A	457	LEU	0	-0.143	-0.066	59.273	0.001	0.001	0.000	0.000	0.000	0.000
439	A	458	ASN	0	-0.033	-0.021	61.757	0.001	0.001	0.000	0.000	0.000	0.000
440	A	459	GLU	-1	-0.798	-0.867	63.483	-0.027	-0.027	0.000	0.000	0.000	0.000
441	A	460	ASP	-1	-0.733	-0.860	63.659	-0.027	-0.027	0.000	0.000	0.000	0.000
442	A	461	ASN	0	-0.013	-0.009	64.085	0.000	0.000	0.000	0.000	0.000	0.000
443	A	462	ASN	0	-0.066	-0.066	61.889	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	463	THR	0	-0.014	-0.014	58.784	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	464	ARG	1	0.725	0.832	59.244	0.026	0.026	0.000	0.000	0.000	0.000
446	A	465	VAL	0	-0.010	-0.005	60.283	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	466	LEU	0	-0.040	-0.012	53.940	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	467	PHE	0	0.024	0.012	54.266	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	468	GLU	-1	-0.760	-0.842	55.807	-0.031	-0.031	0.000	0.000	0.000	0.000
450	A	469	ARG	1	0.810	0.869	55.124	0.039	0.039	0.000	0.000	0.000	0.000
451	A	470	VAL	0	-0.022	0.001	50.535	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	471	LEU	0	-0.040	-0.014	51.739	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	472	THR	0	-0.023	-0.003	53.789	0.001	0.001	0.000	0.000	0.000	0.000
454	A	473	SER	0	-0.092	-0.073	52.721	0.001	0.001	0.000	0.000	0.000	0.000
455	A	474	GLY	0	-0.007	0.003	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	475	SER	0	-0.082	-0.050	47.610	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	476	LEU	0	-0.004	0.006	44.815	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	477	PRO	0	-0.013	-0.001	42.629	0.002	0.002	0.000	0.000	0.000	0.000
459	A	478	PRO	0	0.050	0.040	45.678	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	479	GLU	-1	-0.798	-0.889	42.878	-0.047	-0.047	0.000	0.000	0.000	0.000
461	A	480	LYS	1	0.803	0.884	39.693	0.066	0.066	0.000	0.000	0.000	0.000
462	A	481	SER	0	-0.037	-0.050	43.817	0.000	0.000	0.000	0.000	0.000	0.000
463	A	482	GLY	0	0.045	0.023	46.537	0.002	0.002	0.000	0.000	0.000	0.000
464	A	483	GLU	-1	-0.913	-0.970	44.467	-0.050	-0.050	0.000	0.000	0.000	0.000
465	A	484	ILE	0	-0.037	-0.013	48.207	0.001	0.001	0.000	0.000	0.000	0.000
466	A	485	TRP	0	0.062	0.016	50.654	0.003	0.003	0.000	0.000	0.000	0.000
467	A	486	ALA	0	-0.001	0.013	50.970	0.002	0.002	0.000	0.000	0.000	0.000
468	A	487	ARG	1	0.831	0.887	50.269	0.043	0.043	0.000	0.000	0.000	0.000
469	A	488	PHE	0	-0.011	-0.003	53.987	0.001	0.001	0.000	0.000	0.000	0.000
470	A	489	LEU	0	-0.015	-0.022	55.267	0.001	0.001	0.000	0.000	0.000	0.000
471	A	490	ALA	0	0.025	0.019	56.080	0.001	0.001	0.000	0.000	0.000	0.000
472	A	491	PHE	0	-0.026	-0.004	58.019	0.001	0.001	0.000	0.000	0.000	0.000
473	A	492	GLU	-1	-0.796	-0.883	59.992	-0.026	-0.026	0.000	0.000	0.000	0.000
474	A	493	SER	0	-0.026	-0.021	61.057	0.001	0.001	0.000	0.000	0.000	0.000
475	A	494	ASN	0	-0.123	-0.053	60.177	0.001	0.001	0.000	0.000	0.000	0.000
476	A	495	ILE	0	-0.040	-0.004	63.717	0.001	0.001	0.000	0.000	0.000	0.000
477	A	496	GLY	0	0.028	0.027	65.535	0.000	0.000	0.000	0.000	0.000	0.000
478	A	497	ASP	-1	-0.841	-0.931	67.116	-0.020	-0.020	0.000	0.000	0.000	0.000
479	A	498	LEU	0	0.076	0.046	65.777	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	499	ALA	0	0.006	-0.001	66.196	0.000	0.000	0.000	0.000	0.000	0.000
481	A	500	SER	0	-0.090	-0.068	65.367	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	501	ILE	0	0.096	0.049	61.121	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	502	LEU	0	-0.039	-0.024	61.589	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	503	LYS	1	0.895	0.949	62.468	0.022	0.022	0.000	0.000	0.000	0.000
485	A	504	VAL	0	0.020	0.019	57.654	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	505	GLU	-1	-0.871	-0.906	57.796	-0.024	-0.024	0.000	0.000	0.000	0.000
487	A	506	LYS	1	0.980	0.978	57.233	0.020	0.020	0.000	0.000	0.000	0.000
488	A	507	ARG	1	0.806	0.884	57.334	0.029	0.029	0.000	0.000	0.000	0.000
489	A	508	ARG	1	0.975	0.996	52.298	0.029	0.029	0.000	0.000	0.000	0.000
490	A	509	PHE	0	-0.048	-0.030	52.859	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	510	THR	0	-0.037	-0.039	53.342	0.000	0.000	0.000	0.000	0.000	0.000
492	A	511	ALA	0	-0.046	-0.025	51.244	0.000	0.000	0.000	0.000	0.000	0.000
493	A	512	PHE	0	-0.014	0.006	45.493	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	513	ARG	1	0.802	0.892	49.653	0.023	0.023	0.000	0.000	0.000	0.000
495	A	514	GLU	-1	-0.934	-0.969	45.431	-0.029	-0.029	0.000	0.000	0.000	0.000
496	A	515	GLU	-1	-0.881	-0.940	44.786	-0.040	-0.040	0.000	0.000	0.000	0.000
497	A	516	TYR	0	-0.114	-0.077	47.106	0.000	0.000	0.000	0.000	0.000	0.000
498	A	517	GLU	-1	-0.819	-0.880	50.761	-0.021	-0.021	0.000	0.000	0.000	0.000
499	A	518	GLY	0	-0.025	-0.006	51.435	0.000	0.000	0.000	0.000	0.000	0.000
500	A	519	LYS	1	0.833	0.895	48.215	0.024	0.024	0.000	0.000	0.000	0.000
501	A	520	GLU	-1	-0.802	-0.894	52.533	-0.022	-0.022	0.000	0.000	0.000	0.000
502	A	521	THR	0	0.000	-0.019	55.837	0.000	0.000	0.000	0.000	0.000	0.000
503	A	522	ALA	0	-0.003	0.001	51.454	0.000	0.000	0.000	0.000	0.000	0.000
504	A	523	LEU	0	-0.021	-0.011	51.271	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	524	LEU	0	-0.046	-0.014	53.742	0.000	0.000	0.000	0.000	0.000	0.000
506	A	525	VAL	0	0.001	0.006	54.147	0.000	0.000	0.000	0.000	0.000	0.000
507	A	526	ASP	-1	-0.826	-0.918	52.379	-0.031	-0.031	0.000	0.000	0.000	0.000
508	A	527	ARG	1	0.769	0.885	55.409	0.021	0.021	0.000	0.000	0.000	0.000
509	A	528	TYR	0	-0.011	-0.017	58.771	0.001	0.001	0.000	0.000	0.000	0.000
510	A	529	LYS	1	0.824	0.927	51.376	0.033	0.033	0.000	0.000	0.000	0.000
511	A	530	PHE	0	-0.006	-0.007	57.620	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	531	MET	0	-0.055	-0.029	54.859	0.001	0.001	0.000	0.000	0.000	0.000
513	A	532	ASP	-1	-0.896	-0.941	53.985	-0.027	-0.027	0.000	0.000	0.000	0.000
514	A	533	LEU	0	-0.025	0.000	54.995	0.001	0.001	0.000	0.000	0.000	0.000
515	A	534	TYR	0	-0.015	-0.045	51.226	0.000	0.000	0.000	0.000	0.000	0.000
516	A	535	PRO	0	-0.033	-0.009	57.378	0.001	0.001	0.000	0.000	0.000	0.000
517	A	536	CYS	0	-0.026	-0.016	56.455	0.001	0.001	0.000	0.000	0.000	0.000
518	A	537	SER	0	0.012	-0.025	56.302	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	538	ALA	0	0.053	0.007	50.806	0.000	0.000	0.000	0.000	0.000	0.000
520	A	539	SER	0	-0.028	-0.021	51.341	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	540	GLU	-1	-0.820	-0.864	52.647	-0.016	-0.016	0.000	0.000	0.000	0.000
522	A	541	LEU	0	0.012	0.012	51.465	0.000	0.000	0.000	0.000	0.000	0.000
523	A	542	LYS	1	0.952	0.973	45.361	0.019	0.019	0.000	0.000	0.000	0.000
524	A	543	ALA	0	-0.038	-0.016	49.119	0.000	0.000	0.000	0.000	0.000	0.000
525	A	544	LEU	0	0.012	0.007	51.547	0.000	0.000	0.000	0.000	0.000	0.000
526	A	545	GLY	0	-0.043	-0.005	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	546	TYR	0	-0.071	-0.062	48.331	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	547	LYS	1	0.911	0.951	44.951	0.035	0.035	0.000	0.000	0.000	0.000
529	A	548	ASP	-1	-0.737	-0.810	46.935	-0.034	-0.034	0.000	0.000	0.000	0.000
530	A	549	VAL	0	-0.050	-0.025	44.890	-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)