FMO DATABASE

FMODB ID: ZV6VN

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	530
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10418070.425053
FMO2-HF: Nuclear repulsion	10197750.145368
FMO2-HF: Total energy	-220320.279685
FMO2-MP2: Total energy	-220960.723178

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.
-1.499	2.961	1.972	-2.08	-4.352	-0.006

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 : 0.004 / q_NPA : -0.011

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	-0.807	-0.916	3.025	-3.728	-0.996	0.139	-1.019	-1.852	0.001
4	A	23	LYS	1	1.029	1.017	2.092	0.178	1.304	1.831	-0.963	-1.995	-0.007
5	A	24	LYS	1	0.816	0.919	3.980	0.580	0.985	0.003	-0.093	-0.315	0.000
6	A	25	LEU	0	-0.029	-0.031	6.417	0.430	0.430	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.934	-0.948	4.793	-0.244	-0.047	-0.001	-0.005	-0.190	0.000
8	A	27	GLU	-1	-0.996	-0.973	8.369	-0.240	-0.240	0.000	0.000	0.000	0.000
9	A	28	ASN	0	0.053	0.020	10.383	0.104	0.104	0.000	0.000	0.000	0.000
10	A	29	PRO	0	0.057	0.029	11.580	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	30	TYR	0	0.011	-0.012	12.950	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	31	ASP	-1	-0.806	-0.909	9.546	-0.313	-0.313	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.006	-0.012	11.680	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.918	-0.946	9.881	0.125	0.125	0.000	0.000	0.000	0.000
15	A	34	ALA	0	-0.028	0.010	7.457	0.093	0.093	0.000	0.000	0.000	0.000
16	A	35	TRP	0	0.023	-0.005	8.371	0.010	0.010	0.000	0.000	0.000	0.000
17	A	36	SER	0	-0.075	-0.046	11.326	0.066	0.066	0.000	0.000	0.000	0.000
18	A	37	ILE	0	-0.011	-0.008	5.935	0.117	0.117	0.000	0.000	0.000	0.000
19	A	38	LEU	0	0.015	0.010	6.878	0.045	0.045	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.032	-0.044	9.822	0.045	0.045	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.919	0.970	11.258	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.951	-0.973	7.349	-0.223	-0.223	0.000	0.000	0.000	0.000
23	A	42	ALA	0	-0.041	-0.012	12.152	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	43	GLN	0	0.010	0.011	14.365	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	44	ASN	0	-0.071	-0.011	13.849	0.004	0.004	0.000	0.000	0.000	0.000
26	A	45	GLN	0	-0.051	-0.061	11.694	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	46	PRO	0	0.056	0.025	16.818	0.003	0.003	0.000	0.000	0.000	0.000
28	A	47	ILE	0	0.055	0.028	18.340	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	48	ASP	-1	-0.899	-0.948	19.723	-0.162	-0.162	0.000	0.000	0.000	0.000
30	A	49	LYS	1	0.871	0.922	10.176	0.416	0.416	0.000	0.000	0.000	0.000
31	A	50	ALA	0	0.067	0.045	14.566	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	51	ARG	1	0.869	0.926	16.008	0.137	0.137	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.887	0.947	14.144	0.326	0.326	0.000	0.000	0.000	0.000
34	A	53	THR	0	0.033	0.016	11.945	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	54	TYR	0	0.006	-0.004	13.705	0.001	0.001	0.000	0.000	0.000	0.000
36	A	55	GLU	-1	-0.793	-0.831	17.104	-0.196	-0.196	0.000	0.000	0.000	0.000
37	A	56	ARG	1	0.896	0.935	7.944	0.991	0.991	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.032	0.033	14.925	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	58	VAL	0	-0.033	-0.016	16.185	0.018	0.018	0.000	0.000	0.000	0.000
40	A	59	ALA	0	-0.060	-0.036	17.780	0.020	0.020	0.000	0.000	0.000	0.000
41	A	60	GLN	0	0.008	0.018	14.773	0.019	0.019	0.000	0.000	0.000	0.000
42	A	61	PHE	0	-0.047	-0.024	15.236	0.028	0.028	0.000	0.000	0.000	0.000
43	A	62	PRO	0	0.001	-0.001	20.362	0.019	0.019	0.000	0.000	0.000	0.000
44	A	63	SER	0	-0.016	-0.012	23.472	0.007	0.007	0.000	0.000	0.000	0.000
45	A	64	SER	0	0.079	0.047	21.294	0.020	0.020	0.000	0.000	0.000	0.000
46	A	65	GLY	0	0.009	-0.007	23.849	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	66	ARG	1	0.958	0.989	20.687	0.049	0.049	0.000	0.000	0.000	0.000
48	A	67	PHE	0	0.030	-0.003	17.663	0.006	0.006	0.000	0.000	0.000	0.000
49	A	68	TRP	0	0.016	-0.008	21.316	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.910	0.956	23.879	0.056	0.056	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.040	0.004	18.321	0.006	0.006	0.000	0.000	0.000	0.000
52	A	71	TYR	0	-0.058	-0.081	21.092	0.002	0.002	0.000	0.000	0.000	0.000
53	A	72	ILE	0	0.014	-0.007	22.182	0.004	0.004	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.844	-0.978	24.812	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	74	ALA	0	0.006	0.016	21.597	0.007	0.007	0.000	0.000	0.000	0.000
56	A	75	GLU	-1	-0.745	-0.870	23.502	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	76	ILE	0	-0.073	-0.001	25.388	0.006	0.006	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.915	0.974	22.810	0.061	0.061	0.000	0.000	0.000	0.000
59	A	78	ALA	0	-0.069	-0.037	25.195	0.006	0.006	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.941	0.974	27.309	0.047	0.047	0.000	0.000	0.000	0.000
61	A	80	ASN	0	-0.023	-0.004	25.947	0.005	0.005	0.000	0.000	0.000	0.000
62	A	81	TYR	0	0.007	-0.024	29.758	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	82	ASP	-1	-0.850	-0.916	30.721	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	83	LYS	1	0.913	0.943	25.374	0.112	0.112	0.000	0.000	0.000	0.000
65	A	84	VAL	0	0.007	0.017	28.259	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	85	GLU	-1	-0.883	-0.924	29.625	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.843	0.903	28.700	0.093	0.093	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.038	0.025	24.241	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	88	PHE	0	0.039	0.024	28.033	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	89	GLN	0	0.020	0.031	31.141	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	90	ARG	1	0.856	0.921	22.831	0.168	0.168	0.000	0.000	0.000	0.000
72	A	91	CYS	0	-0.084	-0.027	27.310	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	92	LEU	0	0.003	0.008	29.400	0.003	0.003	0.000	0.000	0.000	0.000
74	A	93	MET	0	-0.086	-0.021	32.498	0.006	0.006	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.961	0.971	29.485	0.114	0.114	0.000	0.000	0.000	0.000
76	A	95	VAL	0	0.036	0.037	27.288	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	96	LEU	0	-0.002	0.009	30.721	0.003	0.003	0.000	0.000	0.000	0.000
78	A	97	HIS	0	0.050	0.027	27.654	0.003	0.003	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.044	0.014	31.319	0.000	0.000	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.861	-0.947	29.187	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.015	-0.005	28.074	0.000	0.000	0.000	0.000	0.000	0.000
82	A	101	TRP	0	0.086	0.015	30.518	0.002	0.002	0.000	0.000	0.000	0.000
83	A	102	LYS	1	0.891	0.959	33.890	0.035	0.035	0.000	0.000	0.000	0.000
84	A	103	CYS	0	-0.070	-0.016	30.364	0.000	0.000	0.000	0.000	0.000	0.000
85	A	104	TYR	0	0.034	0.006	32.646	0.002	0.002	0.000	0.000	0.000	0.000
86	A	105	LEU	0	-0.026	-0.020	34.558	0.002	0.002	0.000	0.000	0.000	0.000
87	A	106	SER	0	-0.004	0.000	34.442	0.004	0.004	0.000	0.000	0.000	0.000
88	A	107	TYR	0	-0.040	-0.036	33.470	0.001	0.001	0.000	0.000	0.000	0.000
89	A	108	VAL	0	-0.039	-0.017	35.484	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.890	0.933	37.699	0.032	0.032	0.000	0.000	0.000	0.000
91	A	110	GLU	-1	-0.916	-0.939	35.643	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.011	0.000	36.287	0.001	0.001	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.923	0.957	38.867	0.049	0.049	0.000	0.000	0.000	0.000
94	A	113	GLY	0	0.025	0.014	42.285	0.002	0.002	0.000	0.000	0.000	0.000
95	A	114	LYS	1	0.944	0.965	43.912	0.029	0.029	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.015	0.004	43.244	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	PRO	0	0.054	0.024	46.940	0.001	0.001	0.000	0.000	0.000	0.000
98	A	117	SER	0	0.001	-0.014	48.243	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	TYR	0	-0.014	0.008	43.605	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	LYS	1	1.030	1.004	47.421	0.021	0.021	0.000	0.000	0.000	0.000
101	A	120	GLU	-1	-0.886	-0.946	49.089	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	121	LYS	1	0.902	0.946	43.680	0.038	0.038	0.000	0.000	0.000	0.000
103	A	122	MET	0	-0.046	-0.008	41.562	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.039	0.008	45.019	0.000	0.000	0.000	0.000	0.000	0.000
105	A	124	GLN	0	0.072	0.049	44.176	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	125	ALA	0	-0.027	-0.006	41.018	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	126	TYR	0	0.038	0.014	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.867	-0.927	44.070	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	128	PHE	0	-0.006	-0.035	38.070	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	129	ALA	0	-0.007	-0.016	40.011	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	130	LEU	0	-0.033	-0.030	40.953	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.976	-0.988	43.424	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	132	LYS	1	0.884	0.960	37.201	0.059	0.059	0.000	0.000	0.000	0.000
114	A	133	ILE	0	-0.026	-0.007	35.365	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.032	0.022	39.211	0.002	0.002	0.000	0.000	0.000	0.000
116	A	135	MET	0	-0.015	0.019	41.711	0.003	0.003	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.837	-0.927	35.534	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	137	ILE	0	0.002	0.008	37.340	0.002	0.002	0.000	0.000	0.000	0.000
119	A	138	MET	0	-0.033	-0.030	35.349	0.004	0.004	0.000	0.000	0.000	0.000
120	A	139	SER	0	-0.035	-0.025	37.939	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	TYR	0	0.028	0.006	39.862	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.022	-0.003	39.701	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	ILE	0	0.013	0.019	38.299	0.000	0.000	0.000	0.000	0.000	0.000
124	A	143	TRP	0	0.025	0.011	41.865	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	VAL	0	0.002	0.009	44.766	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	ASP	-1	-0.860	-0.941	41.085	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	146	TYR	0	-0.060	-0.023	44.627	0.000	0.000	0.000	0.000	0.000	0.000
128	A	147	ILE	0	0.013	-0.002	46.734	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	ASN	0	-0.007	-0.018	46.938	0.002	0.002	0.000	0.000	0.000	0.000
130	A	149	PHE	0	-0.050	-0.004	46.814	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	LEU	0	-0.018	-0.025	48.806	0.001	0.001	0.000	0.000	0.000	0.000
132	A	151	LYS	1	0.853	0.931	52.039	0.014	0.014	0.000	0.000	0.000	0.000
133	A	152	GLY	0	0.004	0.006	52.096	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	VAL	0	-0.043	-0.010	52.471	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.955	-0.970	54.364	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	155	ALA	0	-0.066	-0.047	57.507	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	156	VAL	0	0.044	0.036	60.743	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	GLY	0	0.022	0.006	64.151	0.000	0.000	0.000	0.000	0.000	0.000
139	A	158	SER	0	0.061	0.018	66.895	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	TYR	0	0.008	0.005	64.311	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.017	0.018	62.384	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	GLU	-1	-0.884	-0.953	61.664	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	162	ASN	0	-0.011	-0.013	61.729	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	GLN	0	0.045	0.030	59.092	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	ARG	1	0.934	0.972	56.798	0.014	0.014	0.000	0.000	0.000	0.000
146	A	165	ILE	0	0.002	0.010	57.616	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	THR	0	-0.032	-0.012	58.876	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	ALA	0	-0.035	-0.020	54.930	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.009	-0.007	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	ARG	1	0.818	0.877	54.642	0.013	0.013	0.000	0.000	0.000	0.000
151	A	170	ARG	1	0.938	0.986	54.012	0.021	0.021	0.000	0.000	0.000	0.000
152	A	171	VAL	0	0.021	0.017	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	TYR	0	0.045	0.019	51.235	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	GLN	0	-0.026	-0.014	53.000	0.001	0.001	0.000	0.000	0.000	0.000
155	A	174	ARG	1	0.914	0.977	47.177	0.030	0.030	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.084	0.035	48.905	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	CYS	0	-0.056	-0.028	49.660	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	VAL	0	0.009	-0.015	51.035	0.001	0.001	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.092	-0.043	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	PRO	0	-0.023	-0.022	45.706	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	MET	0	-0.027	0.001	43.130	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.091	0.047	40.061	0.001	0.001	0.000	0.000	0.000	0.000
163	A	182	ASN	0	-0.034	-0.014	43.153	0.002	0.002	0.000	0.000	0.000	0.000
164	A	183	ILE	0	-0.025	0.004	45.551	0.000	0.000	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.922	-0.980	48.084	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	185	GLN	0	-0.039	-0.005	47.796	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	LEU	0	0.010	0.010	48.255	0.000	0.000	0.000	0.000	0.000	0.000
168	A	187	TRP	0	0.070	0.028	50.417	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	ARG	1	0.895	0.970	52.736	0.004	0.004	0.000	0.000	0.000	0.000
170	A	189	ASP	-1	-0.877	-0.954	51.396	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	190	TYR	0	-0.052	-0.009	54.366	0.000	0.000	0.000	0.000	0.000	0.000
172	A	191	ASN	0	-0.027	-0.052	55.947	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.991	0.975	55.992	0.005	0.005	0.000	0.000	0.000	0.000
174	A	193	TYR	0	0.000	0.002	56.827	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.733	-0.839	58.918	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	195	GLU	-1	-0.936	-0.981	61.971	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	196	GLY	0	-0.011	-0.002	61.789	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.073	-0.034	61.810	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	ASN	0	0.003	-0.008	64.758	0.000	0.000	0.000	0.000	0.000	0.000
180	A	199	ILE	0	0.086	0.032	66.789	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	HIS	0	-0.050	-0.013	68.090	0.000	0.000	0.000	0.000	0.000	0.000
182	A	201	LEU	0	-0.009	-0.022	68.574	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	ALA	0	0.013	0.031	64.608	0.000	0.000	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.979	0.985	65.157	0.006	0.006	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.983	0.993	66.283	0.011	0.011	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.052	-0.015	62.322	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	ILE	0	-0.047	-0.010	60.596	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	GLU	-1	-0.985	-1.000	62.131	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	208	ASP	-1	-0.856	-0.928	64.465	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	209	ARG	1	0.872	0.952	58.284	0.014	0.014	0.000	0.000	0.000	0.000
191	A	210	SER	0	0.027	0.005	58.775	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	ARG	1	0.952	0.978	58.895	0.011	0.011	0.000	0.000	0.000	0.000
193	A	212	ASP	-1	-0.868	-0.936	56.640	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	213	TYR	0	0.038	0.019	52.139	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	MET	0	-0.063	-0.026	54.118	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ASN	0	-0.022	-0.022	54.358	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	ALA	0	0.078	0.043	50.902	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.934	0.966	50.035	0.007	0.007	0.000	0.000	0.000	0.000
199	A	218	ARG	1	0.796	0.915	50.233	0.014	0.014	0.000	0.000	0.000	0.000
200	A	219	VAL	0	0.047	0.026	47.319	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	ALA	0	0.003	0.006	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	LYS	1	0.978	0.981	45.121	0.006	0.006	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.888	-0.930	45.299	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	223	TYR	0	-0.017	-0.027	40.092	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.931	-0.995	41.137	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	225	THR	0	-0.059	-0.061	40.489	0.002	0.002	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.024	-0.005	39.458	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	MET	0	0.009	0.019	35.215	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	228	LYS	1	0.849	0.980	35.316	0.004	0.004	0.000	0.000	0.000	0.000
210	A	229	GLY	0	0.009	-0.009	34.480	0.002	0.002	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.008	-0.021	32.176	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	ASP	-1	-0.791	-0.875	25.748	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	232	ARG	1	0.901	0.942	28.429	0.031	0.031	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.111	-0.076	24.648	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.005	0.015	22.769	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	235	PRO	0	-0.055	-0.031	18.716	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	236	SER	0	0.037	0.034	21.375	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	VAL	0	-0.038	-0.024	18.817	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	238	PRO	0	-0.037	0.008	19.767	0.017	0.017	0.000	0.000	0.000	0.000
220	A	239	PRO	0	0.076	0.031	21.820	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	240	GLN	0	0.036	0.041	17.819	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.067	-0.049	20.956	0.019	0.019	0.000	0.000	0.000	0.000
223	A	242	THR	0	0.037	0.010	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	PRO	0	-0.075	-0.026	23.345	0.006	0.006	0.000	0.000	0.000	0.000
225	A	244	GLN	0	0.068	0.019	24.115	0.001	0.001	0.000	0.000	0.000	0.000
226	A	245	GLU	-1	-0.847	-0.922	24.455	-0.086	-0.086	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.063	0.015	26.801	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	GLN	0	0.045	0.020	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	248	GLN	0	0.029	-0.010	27.916	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	249	VAL	0	-0.047	-0.016	29.712	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	250	ASP	-1	-0.937	-0.966	31.877	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	251	MET	0	-0.074	-0.014	32.132	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	TRP	0	0.070	0.028	30.058	0.001	0.001	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.869	0.922	35.148	0.046	0.046	0.000	0.000	0.000	0.000
235	A	254	LYS	1	0.939	0.996	37.875	0.020	0.020	0.000	0.000	0.000	0.000
236	A	255	TYR	0	0.005	0.018	36.602	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	ILE	0	0.019	-0.005	36.468	0.001	0.001	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.045	-0.034	40.486	0.001	0.001	0.000	0.000	0.000	0.000
239	A	258	TRP	0	-0.039	-0.031	42.998	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	GLU	-1	-0.755	-0.858	42.885	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	260	LYS	1	0.858	0.930	42.739	0.036	0.036	0.000	0.000	0.000	0.000
242	A	261	SER	0	-0.116	-0.075	46.675	0.001	0.001	0.000	0.000	0.000	0.000
243	A	262	ASN	0	0.007	0.006	48.703	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.050	0.045	46.694	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	LEU	0	-0.049	-0.039	49.684	0.002	0.002	0.000	0.000	0.000	0.000
246	A	265	ARG	1	0.996	0.990	52.159	0.012	0.012	0.000	0.000	0.000	0.000
247	A	266	THR	0	-0.068	-0.011	53.192	0.001	0.001	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.857	-0.941	55.500	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	268	ASP	-1	-0.914	-0.957	54.191	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	269	GLN	0	0.070	-0.002	50.550	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	THR	0	-0.056	-0.020	50.634	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	271	LEU	0	-0.002	0.000	48.955	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	272	ILE	0	-0.001	0.026	48.569	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	THR	0	0.044	0.019	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	LYS	1	0.944	0.984	44.793	0.035	0.035	0.000	0.000	0.000	0.000
256	A	275	ARG	1	0.880	0.900	43.469	0.024	0.024	0.000	0.000	0.000	0.000
257	A	276	VAL	0	-0.022	0.004	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	277	MET	0	-0.043	-0.024	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	278	PHE	0	-0.026	-0.010	37.802	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.037	0.025	37.777	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	280	TYR	0	0.032	0.011	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	GLU	-1	-0.825	-0.895	34.932	-0.069	-0.069	0.000	0.000	0.000	0.000
263	A	282	GLN	0	-0.073	-0.036	33.157	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	283	CYS	0	-0.016	0.008	31.689	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	284	LEU	0	-0.001	0.000	30.557	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	285	LEU	0	-0.068	-0.028	28.381	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	286	VAL	0	-0.023	-0.009	25.556	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.013	0.004	25.894	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	288	GLY	0	0.025	0.017	27.444	0.002	0.002	0.000	0.000	0.000	0.000
270	A	289	HIS	0	-0.039	-0.029	22.252	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	290	HIS	0	0.062	0.040	26.555	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	291	PRO	0	-0.006	-0.018	29.555	0.004	0.004	0.000	0.000	0.000	0.000
273	A	292	ASP	-1	-0.824	-0.925	32.398	-0.059	-0.059	0.000	0.000	0.000	0.000
274	A	293	ILE	0	0.052	0.020	32.216	0.005	0.005	0.000	0.000	0.000	0.000
275	A	294	TRP	0	-0.032	-0.025	29.920	0.004	0.004	0.000	0.000	0.000	0.000
276	A	295	TYR	0	0.001	0.000	35.185	0.003	0.003	0.000	0.000	0.000	0.000
277	A	296	GLU	-1	-0.865	-0.927	37.935	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	297	ALA	0	-0.033	-0.028	37.845	0.004	0.004	0.000	0.000	0.000	0.000
279	A	298	ALA	0	0.009	0.002	39.467	0.002	0.002	0.000	0.000	0.000	0.000
280	A	299	GLN	0	-0.002	0.005	41.192	0.001	0.001	0.000	0.000	0.000	0.000
281	A	300	TYR	0	0.034	0.008	43.108	0.002	0.002	0.000	0.000	0.000	0.000
282	A	301	LEU	0	-0.002	0.026	42.050	0.002	0.002	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.893	-0.947	45.314	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	303	GLN	0	0.010	-0.004	47.401	0.001	0.001	0.000	0.000	0.000	0.000
285	A	304	SER	0	-0.053	-0.058	47.467	0.002	0.002	0.000	0.000	0.000	0.000
286	A	305	SER	0	-0.049	-0.007	49.300	0.002	0.002	0.000	0.000	0.000	0.000
287	A	306	LYS	1	0.975	0.986	50.999	0.034	0.034	0.000	0.000	0.000	0.000
288	A	307	LEU	0	0.031	0.026	53.064	0.001	0.001	0.000	0.000	0.000	0.000
289	A	308	LEU	0	-0.071	-0.053	52.279	0.001	0.001	0.000	0.000	0.000	0.000
290	A	309	ALA	0	-0.054	-0.035	55.760	0.001	0.001	0.000	0.000	0.000	0.000
291	A	310	GLU	-1	-0.922	-0.950	57.530	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	311	LYS	1	0.877	0.944	56.353	0.024	0.024	0.000	0.000	0.000	0.000
293	A	312	GLY	0	0.024	0.015	60.927	0.000	0.000	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.880	-0.940	56.518	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	314	MET	0	0.037	0.007	56.870	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	315	ASN	0	-0.006	-0.007	55.753	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	316	ASN	0	-0.019	-0.011	51.745	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	317	ALA	0	0.042	0.039	52.032	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	LYS	1	0.905	0.937	51.110	0.030	0.030	0.000	0.000	0.000	0.000
300	A	319	LEU	0	0.053	0.050	47.876	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	PHE	0	0.049	0.009	46.718	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	321	SER	0	-0.020	0.012	46.371	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	322	ASP	-1	-0.877	-0.944	46.562	-0.045	-0.045	0.000	0.000	0.000	0.000
304	A	323	GLU	-1	-0.953	-0.990	41.461	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	324	ALA	0	0.073	0.021	41.911	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	325	ALA	0	-0.016	-0.002	41.568	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	326	ASN	0	-0.070	-0.050	38.400	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	327	ILE	0	0.007	0.016	36.833	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	328	TYR	0	0.015	0.001	36.055	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.889	-0.941	35.447	-0.084	-0.084	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.837	0.911	33.254	0.066	0.066	0.000	0.000	0.000	0.000
312	A	331	ALA	0	0.059	0.041	31.565	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	332	ILE	0	-0.034	-0.011	30.490	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	333	SER	0	-0.014	-0.021	30.645	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	334	THR	0	-0.150	-0.069	27.650	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	335	LEU	0	0.061	0.027	23.975	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	336	LEU	0	-0.010	0.017	25.500	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	337	LYS	1	0.841	0.935	25.052	0.154	0.154	0.000	0.000	0.000	0.000
319	A	338	LYS	1	0.936	0.978	24.693	0.160	0.160	0.000	0.000	0.000	0.000
320	A	339	ASN	0	0.050	0.030	28.684	0.009	0.009	0.000	0.000	0.000	0.000
321	A	340	MET	0	0.071	0.024	30.874	0.006	0.006	0.000	0.000	0.000	0.000
322	A	341	LEU	0	-0.008	0.023	33.814	0.004	0.004	0.000	0.000	0.000	0.000
323	A	342	LEU	0	0.023	0.000	32.081	0.004	0.004	0.000	0.000	0.000	0.000
324	A	343	TYR	0	0.024	0.014	31.980	0.003	0.003	0.000	0.000	0.000	0.000
325	A	344	PHE	0	0.004	-0.003	36.783	0.003	0.003	0.000	0.000	0.000	0.000
326	A	345	ALA	0	0.045	0.028	38.735	0.003	0.003	0.000	0.000	0.000	0.000
327	A	346	TYR	0	-0.021	-0.007	38.036	0.004	0.004	0.000	0.000	0.000	0.000
328	A	347	ALA	0	-0.030	-0.038	40.525	0.003	0.003	0.000	0.000	0.000	0.000
329	A	348	ASP	-1	-0.889	-0.949	42.583	-0.045	-0.045	0.000	0.000	0.000	0.000
330	A	349	TYR	0	-0.036	-0.010	43.614	0.003	0.003	0.000	0.000	0.000	0.000
331	A	350	GLU	-1	-0.766	-0.925	43.649	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.846	-0.941	46.289	-0.040	-0.040	0.000	0.000	0.000	0.000
333	A	352	SER	0	-0.052	-0.024	48.338	0.003	0.003	0.000	0.000	0.000	0.000
334	A	353	ARG	1	0.753	0.872	46.345	0.047	0.047	0.000	0.000	0.000	0.000
335	A	354	MET	0	-0.022	-0.037	50.929	0.001	0.001	0.000	0.000	0.000	0.000
336	A	355	LYS	1	0.922	0.988	47.648	0.043	0.043	0.000	0.000	0.000	0.000
337	A	356	TYR	0	-0.013	-0.016	48.246	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.880	-0.922	47.598	-0.048	-0.048	0.000	0.000	0.000	0.000
339	A	358	LYS	1	0.877	0.948	41.827	0.056	0.056	0.000	0.000	0.000	0.000
340	A	359	VAL	0	0.020	0.066	43.461	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	360	HIS	0	0.065	0.080	43.148	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	361	SER	0	-0.111	-0.077	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	362	ILE	0	-0.013	-0.013	38.424	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	363	TYR	0	0.029	0.003	38.187	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	364	ASN	0	0.000	-0.022	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	365	ARG	1	0.890	0.957	31.866	0.091	0.091	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.009	-0.007	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	367	LEU	0	-0.029	-0.015	33.488	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	368	ALA	0	-0.017	0.003	33.763	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	369	ILE	0	-0.083	-0.026	28.238	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.873	-0.933	26.979	-0.115	-0.115	0.000	0.000	0.000	0.000
352	A	371	ASP	-1	-0.958	-0.970	24.781	-0.144	-0.144	0.000	0.000	0.000	0.000
353	A	372	ILE	0	0.059	0.005	27.755	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	373	ASP	-1	-0.792	-0.868	29.879	-0.069	-0.069	0.000	0.000	0.000	0.000
355	A	374	PRO	0	0.020	-0.014	32.479	0.003	0.003	0.000	0.000	0.000	0.000
356	A	375	THR	0	0.011	0.021	35.494	0.005	0.005	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.033	0.015	36.360	0.003	0.003	0.000	0.000	0.000	0.000
358	A	377	VAL	0	0.071	0.028	35.530	0.003	0.003	0.000	0.000	0.000	0.000
359	A	378	TYR	0	-0.056	-0.054	38.401	0.004	0.004	0.000	0.000	0.000	0.000
360	A	379	ILE	0	-0.027	-0.010	40.747	0.003	0.003	0.000	0.000	0.000	0.000
361	A	380	GLN	0	-0.029	-0.010	40.972	0.004	0.004	0.000	0.000	0.000	0.000
362	A	381	TYR	0	-0.068	-0.114	42.023	0.001	0.001	0.000	0.000	0.000	0.000
363	A	382	MET	0	-0.056	-0.035	43.859	0.002	0.002	0.000	0.000	0.000	0.000
364	A	383	LYS	1	0.920	0.970	45.834	0.043	0.043	0.000	0.000	0.000	0.000
365	A	384	PHE	0	0.019	0.008	46.181	0.002	0.002	0.000	0.000	0.000	0.000
366	A	385	ALA	0	0.065	0.028	47.945	0.002	0.002	0.000	0.000	0.000	0.000
367	A	386	ARG	1	0.876	0.950	49.786	0.034	0.034	0.000	0.000	0.000	0.000
368	A	387	ARG	1	0.801	0.888	47.255	0.042	0.042	0.000	0.000	0.000	0.000
369	A	388	ALA	0	0.039	0.050	51.413	0.001	0.001	0.000	0.000	0.000	0.000
370	A	389	GLU	-1	-0.851	-0.890	51.077	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	390	GLY	0	0.005	0.011	54.420	0.001	0.001	0.000	0.000	0.000	0.000
372	A	391	ILE	0	0.033	-0.019	54.676	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	392	LYS	1	0.961	0.978	54.615	0.035	0.035	0.000	0.000	0.000	0.000
374	A	393	SER	0	0.027	-0.009	51.757	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	GLY	0	0.070	0.025	50.315	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	395	ARG	1	0.810	0.877	49.755	0.029	0.029	0.000	0.000	0.000	0.000
377	A	396	MET	0	-0.053	0.001	49.437	0.000	0.000	0.000	0.000	0.000	0.000
378	A	397	ILE	0	0.029	0.017	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	398	PHE	0	0.041	0.016	45.546	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	LYS	1	0.799	0.855	46.246	0.044	0.044	0.000	0.000	0.000	0.000
381	A	400	LYS	1	0.937	0.981	42.875	0.055	0.055	0.000	0.000	0.000	0.000
382	A	401	ALA	0	0.016	0.006	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	402	ARG	1	0.859	0.957	41.678	0.040	0.040	0.000	0.000	0.000	0.000
384	A	403	GLU	-1	-0.889	-0.911	42.669	-0.048	-0.048	0.000	0.000	0.000	0.000
385	A	404	ASP	-1	-0.758	-0.824	36.538	-0.076	-0.076	0.000	0.000	0.000	0.000
386	A	405	ALA	0	-0.024	-0.027	35.568	0.001	0.001	0.000	0.000	0.000	0.000
387	A	406	ARG	1	0.779	0.877	31.599	0.089	0.089	0.000	0.000	0.000	0.000
388	A	407	THR	0	-0.054	-0.033	35.251	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	ARG	1	0.919	0.953	34.271	0.064	0.064	0.000	0.000	0.000	0.000
390	A	409	HIS	0	0.060	0.013	38.574	0.002	0.002	0.000	0.000	0.000	0.000
391	A	410	HIS	0	0.040	0.019	38.130	0.001	0.001	0.000	0.000	0.000	0.000
392	A	411	VAL	0	0.021	0.005	42.212	0.002	0.002	0.000	0.000	0.000	0.000
393	A	412	TYR	0	0.014	-0.003	43.578	0.001	0.001	0.000	0.000	0.000	0.000
394	A	413	VAL	0	0.049	0.040	45.770	0.002	0.002	0.000	0.000	0.000	0.000
395	A	414	THR	0	0.000	-0.001	44.810	0.001	0.001	0.000	0.000	0.000	0.000
396	A	415	ALA	0	-0.008	-0.016	47.369	0.001	0.001	0.000	0.000	0.000	0.000
397	A	416	ALA	0	-0.011	0.000	49.458	0.001	0.001	0.000	0.000	0.000	0.000
398	A	417	LEU	0	0.021	0.005	50.118	0.002	0.002	0.000	0.000	0.000	0.000
399	A	418	MET	0	-0.002	0.026	50.750	0.001	0.001	0.000	0.000	0.000	0.000
400	A	419	GLU	-1	-0.826	-0.895	53.030	-0.030	-0.030	0.000	0.000	0.000	0.000
401	A	420	TYR	0	0.092	0.049	55.977	0.001	0.001	0.000	0.000	0.000	0.000
402	A	421	TYR	0	0.015	-0.021	52.805	0.001	0.001	0.000	0.000	0.000	0.000
403	A	422	CYS	0	-0.132	-0.057	55.263	0.000	0.000	0.000	0.000	0.000	0.000
404	A	423	SER	0	-0.004	0.000	57.912	0.001	0.001	0.000	0.000	0.000	0.000
405	A	424	LYS	1	0.936	0.974	59.729	0.024	0.024	0.000	0.000	0.000	0.000
406	A	425	ASP	-1	-0.844	-0.918	59.922	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	426	LYS	1	0.958	0.971	59.367	0.019	0.019	0.000	0.000	0.000	0.000
408	A	427	SER	0	0.020	0.021	60.265	0.000	0.000	0.000	0.000	0.000	0.000
409	A	428	VAL	0	-0.083	-0.057	55.298	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	429	ALA	0	0.025	0.029	55.073	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	430	PHE	0	0.087	0.048	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	431	LYS	1	0.931	0.966	55.554	0.026	0.026	0.000	0.000	0.000	0.000
413	A	432	ILE	0	-0.040	-0.016	50.343	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	433	PHE	0	0.064	0.038	49.986	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	434	GLU	-1	-0.780	-0.837	50.946	-0.026	-0.026	0.000	0.000	0.000	0.000
416	A	435	LEU	0	-0.146	-0.075	49.675	0.000	0.000	0.000	0.000	0.000	0.000
417	A	436	GLY	0	0.001	-0.013	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	437	LEU	0	-0.018	-0.021	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	438	LYS	1	0.910	0.963	48.718	0.031	0.031	0.000	0.000	0.000	0.000
420	A	439	LYS	1	0.910	0.952	42.552	0.045	0.045	0.000	0.000	0.000	0.000
421	A	440	TYR	0	0.007	-0.018	39.894	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	441	GLY	0	0.012	0.008	44.263	0.000	0.000	0.000	0.000	0.000	0.000
423	A	442	ASP	-1	-0.866	-0.926	41.424	-0.036	-0.036	0.000	0.000	0.000	0.000
424	A	443	ILE	0	-0.101	-0.041	39.396	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	444	PRO	0	0.057	0.035	41.190	0.001	0.001	0.000	0.000	0.000	0.000
426	A	445	GLU	-1	-0.826	-0.936	40.062	-0.036	-0.036	0.000	0.000	0.000	0.000
427	A	446	TYR	0	-0.094	-0.036	43.478	0.000	0.000	0.000	0.000	0.000	0.000
428	A	447	VAL	0	0.052	0.013	45.113	0.001	0.001	0.000	0.000	0.000	0.000
429	A	448	LEU	0	-0.009	0.015	45.845	0.002	0.002	0.000	0.000	0.000	0.000
430	A	449	ALA	0	-0.038	-0.008	46.462	0.001	0.001	0.000	0.000	0.000	0.000
431	A	450	TYR	0	-0.104	-0.102	48.497	0.001	0.001	0.000	0.000	0.000	0.000
432	A	451	ILE	0	0.041	-0.002	51.195	0.001	0.001	0.000	0.000	0.000	0.000
433	A	452	ASP	-1	-0.907	-0.941	51.295	-0.024	-0.024	0.000	0.000	0.000	0.000
434	A	453	TYR	0	-0.001	0.010	53.150	0.001	0.001	0.000	0.000	0.000	0.000
435	A	454	LEU	0	-0.030	-0.026	54.717	0.001	0.001	0.000	0.000	0.000	0.000
436	A	455	SER	0	-0.001	-0.025	56.100	0.001	0.001	0.000	0.000	0.000	0.000
437	A	456	HIS	0	0.002	0.018	54.744	0.001	0.001	0.000	0.000	0.000	0.000
438	A	457	LEU	0	-0.167	-0.080	59.158	0.000	0.000	0.000	0.000	0.000	0.000
439	A	458	ASN	0	-0.003	-0.020	61.540	0.001	0.001	0.000	0.000	0.000	0.000
440	A	459	GLU	-1	-0.792	-0.852	63.227	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	460	ASP	-1	-0.805	-0.916	63.439	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	461	ASN	0	-0.015	-0.013	63.448	0.000	0.000	0.000	0.000	0.000	0.000
443	A	462	ASN	0	-0.057	-0.069	61.885	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	463	THR	0	-0.001	0.015	58.209	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	464	ARG	1	0.845	0.907	58.951	0.014	0.014	0.000	0.000	0.000	0.000
446	A	465	VAL	0	-0.057	-0.016	60.160	0.000	0.000	0.000	0.000	0.000	0.000
447	A	466	LEU	0	-0.031	-0.019	53.987	0.000	0.000	0.000	0.000	0.000	0.000
448	A	467	PHE	0	0.026	0.008	53.887	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	468	GLU	-1	-0.775	-0.851	55.471	-0.015	-0.015	0.000	0.000	0.000	0.000
450	A	469	ARG	1	0.856	0.952	54.888	0.022	0.022	0.000	0.000	0.000	0.000
451	A	470	VAL	0	-0.004	0.010	50.157	0.000	0.000	0.000	0.000	0.000	0.000
452	A	471	LEU	0	-0.034	-0.006	51.276	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	472	THR	0	-0.001	-0.018	53.145	0.001	0.001	0.000	0.000	0.000	0.000
454	A	473	SER	0	-0.156	-0.092	52.485	0.000	0.000	0.000	0.000	0.000	0.000
455	A	474	GLY	0	0.010	0.001	50.538	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	475	SER	0	-0.035	-0.011	47.679	0.000	0.000	0.000	0.000	0.000	0.000
457	A	476	LEU	0	-0.016	0.000	44.512	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	477	PRO	0	-0.025	-0.011	42.309	0.001	0.001	0.000	0.000	0.000	0.000
459	A	478	PRO	0	0.083	0.056	45.090	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	479	GLU	-1	-0.814	-0.883	42.330	-0.020	-0.020	0.000	0.000	0.000	0.000
461	A	480	LYS	1	0.877	0.932	37.294	0.034	0.034	0.000	0.000	0.000	0.000
462	A	481	SER	0	0.016	-0.042	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	482	GLY	0	0.026	0.024	46.310	0.001	0.001	0.000	0.000	0.000	0.000
464	A	483	GLU	-1	-0.888	-0.964	44.110	-0.027	-0.027	0.000	0.000	0.000	0.000
465	A	484	ILE	0	-0.027	-0.001	47.669	0.001	0.001	0.000	0.000	0.000	0.000
466	A	485	TRP	0	0.079	0.024	50.403	0.001	0.001	0.000	0.000	0.000	0.000
467	A	486	ALA	0	-0.011	0.005	50.455	0.001	0.001	0.000	0.000	0.000	0.000
468	A	487	ARG	1	0.866	0.909	49.472	0.024	0.024	0.000	0.000	0.000	0.000
469	A	488	PHE	0	-0.029	-0.020	53.566	0.001	0.001	0.000	0.000	0.000	0.000
470	A	489	LEU	0	0.026	0.011	55.337	0.001	0.001	0.000	0.000	0.000	0.000
471	A	490	ALA	0	0.017	0.011	55.612	0.001	0.001	0.000	0.000	0.000	0.000
472	A	491	PHE	0	-0.028	-0.018	57.615	0.000	0.000	0.000	0.000	0.000	0.000
473	A	492	GLU	-1	-0.842	-0.939	59.612	-0.013	-0.013	0.000	0.000	0.000	0.000
474	A	493	SER	0	-0.061	-0.018	60.499	0.001	0.001	0.000	0.000	0.000	0.000
475	A	494	ASN	0	-0.107	-0.032	60.331	0.000	0.000	0.000	0.000	0.000	0.000
476	A	495	ILE	0	0.015	0.024	63.467	0.001	0.001	0.000	0.000	0.000	0.000
477	A	496	GLY	0	0.002	0.000	65.143	0.000	0.000	0.000	0.000	0.000	0.000
478	A	497	ASP	-1	-0.735	-0.855	66.725	-0.009	-0.009	0.000	0.000	0.000	0.000
479	A	498	LEU	0	0.106	0.112	65.723	0.000	0.000	0.000	0.000	0.000	0.000
480	A	499	ALA	0	0.003	0.003	65.988	0.000	0.000	0.000	0.000	0.000	0.000
481	A	500	SER	0	-0.189	-0.171	64.885	0.000	0.000	0.000	0.000	0.000	0.000
482	A	501	ILE	0	0.099	0.039	61.055	0.000	0.000	0.000	0.000	0.000	0.000
483	A	502	LEU	0	-0.038	-0.022	61.347	0.000	0.000	0.000	0.000	0.000	0.000
484	A	503	LYS	1	0.881	0.938	61.869	0.010	0.010	0.000	0.000	0.000	0.000
485	A	504	VAL	0	0.032	0.025	57.255	0.000	0.000	0.000	0.000	0.000	0.000
486	A	505	GLU	-1	-0.838	-0.886	57.622	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	506	LYS	1	0.952	0.955	57.135	0.007	0.007	0.000	0.000	0.000	0.000
488	A	507	ARG	1	0.767	0.876	57.202	0.014	0.014	0.000	0.000	0.000	0.000
489	A	508	ARG	1	0.999	1.003	51.408	0.013	0.013	0.000	0.000	0.000	0.000
490	A	509	PHE	0	-0.054	-0.032	52.671	0.000	0.000	0.000	0.000	0.000	0.000
491	A	510	THR	0	-0.027	-0.020	53.351	0.000	0.000	0.000	0.000	0.000	0.000
492	A	511	ALA	0	-0.036	-0.018	50.870	0.000	0.000	0.000	0.000	0.000	0.000
493	A	512	PHE	0	-0.016	0.001	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	513	ARG	1	0.930	0.970	49.736	0.008	0.008	0.000	0.000	0.000	0.000
495	A	514	GLU	-1	-0.910	-0.958	45.655	-0.007	-0.007	0.000	0.000	0.000	0.000
496	A	515	GLU	-1	-0.939	-0.967	44.039	-0.015	-0.015	0.000	0.000	0.000	0.000
497	A	516	TYR	0	-0.056	-0.047	46.763	0.000	0.000	0.000	0.000	0.000	0.000
498	A	517	GLU	-1	-0.969	-0.968	50.033	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	518	GLY	0	0.003	0.010	50.759	0.000	0.000	0.000	0.000	0.000	0.000
500	A	519	LYS	1	0.886	0.934	46.585	0.007	0.007	0.000	0.000	0.000	0.000
501	A	520	GLU	-1	-0.841	-0.915	51.710	-0.006	-0.006	0.000	0.000	0.000	0.000
502	A	521	THR	0	0.022	0.005	55.116	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	522	ALA	0	-0.001	-0.002	50.640	0.000	0.000	0.000	0.000	0.000	0.000
504	A	523	LEU	0	-0.020	-0.010	51.060	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	524	LEU	0	-0.053	-0.022	53.492	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	525	VAL	0	-0.012	-0.006	53.854	0.000	0.000	0.000	0.000	0.000	0.000
507	A	526	ASP	-1	-0.887	-0.960	51.733	-0.014	-0.014	0.000	0.000	0.000	0.000
508	A	527	ARG	1	0.728	0.862	55.127	0.008	0.008	0.000	0.000	0.000	0.000
509	A	528	TYR	0	-0.035	-0.046	58.400	0.000	0.000	0.000	0.000	0.000	0.000
510	A	529	LYS	1	0.868	0.968	51.122	0.015	0.015	0.000	0.000	0.000	0.000
511	A	530	PHE	0	0.022	0.009	57.268	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	531	MET	0	-0.044	-0.024	54.581	0.000	0.000	0.000	0.000	0.000	0.000
513	A	532	ASP	-1	-0.942	-0.966	53.609	-0.012	-0.012	0.000	0.000	0.000	0.000
514	A	533	LEU	0	-0.014	0.004	54.573	0.001	0.001	0.000	0.000	0.000	0.000
515	A	534	TYR	0	0.009	-0.008	50.689	0.000	0.000	0.000	0.000	0.000	0.000
516	A	535	PRO	0	-0.039	-0.001	56.919	0.001	0.001	0.000	0.000	0.000	0.000
517	A	536	CYS	0	-0.020	-0.039	55.837	0.001	0.001	0.000	0.000	0.000	0.000
518	A	537	SER	0	0.041	0.045	55.933	0.000	0.000	0.000	0.000	0.000	0.000
519	A	538	ALA	0	0.079	0.023	50.546	0.000	0.000	0.000	0.000	0.000	0.000
520	A	539	SER	0	-0.028	-0.027	51.162	0.000	0.000	0.000	0.000	0.000	0.000
521	A	540	GLU	-1	-0.897	-0.954	52.279	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	541	LEU	0	0.012	0.012	50.971	0.000	0.000	0.000	0.000	0.000	0.000
523	A	542	LYS	1	0.961	0.973	45.098	0.002	0.002	0.000	0.000	0.000	0.000
524	A	543	ALA	0	-0.049	-0.025	48.628	0.000	0.000	0.000	0.000	0.000	0.000
525	A	544	LEU	0	0.030	0.027	50.740	0.000	0.000	0.000	0.000	0.000	0.000
526	A	545	GLY	0	-0.090	-0.037	47.432	0.000	0.000	0.000	0.000	0.000	0.000
527	A	546	TYR	0	-0.082	-0.073	47.699	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	547	LYS	1	0.921	0.960	44.639	0.012	0.012	0.000	0.000	0.000	0.000
529	A	548	ASP	-1	-0.789	-0.863	46.282	-0.016	-0.016	0.000	0.000	0.000	0.000
530	A	549	VAL	0	0.014	0.021	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000

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