FMO DATABASE

FMODB ID: MN52Z

Calculation Name: 2VK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q46149

Base Structure: X-ray

Registration Date: 2023-09-24

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	540
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11476400.239348
FMO2-HF: Nuclear repulsion	11257495.834132
FMO2-HF: Total energy	-218904.405215
FMO2-MP2: Total energy	-219546.631859

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)

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

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.
-16.96	-6.391	6.792	-6.875	-10.486	-0.059

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	THR	0	-0.011	-0.009	2.793	-2.418	0.416	0.450	-1.543	-1.740	-0.003
4	A	5	ARG	1	1.014	1.005	5.446	0.575	0.575	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.648	-0.819	7.024	-0.343	-0.343	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.069	-0.068	9.767	0.054	0.054	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.057	-0.030	7.761	0.030	0.030	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.067	0.060	10.114	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.732	0.863	11.718	0.409	0.409	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.019	0.018	13.394	0.044	0.044	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.002	-0.007	15.621	0.027	0.027	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.061	-0.021	17.353	0.034	0.034	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.018	0.004	20.087	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.028	-0.002	23.737	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.016	0.016	26.267	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.884	0.963	24.175	0.227	0.227	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.967	0.976	24.243	0.109	0.109	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.971	0.999	18.172	0.206	0.206	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.740	-0.830	21.870	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.018	0.006	20.829	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.689	-0.845	19.761	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.013	-0.004	15.672	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.013	-0.025	15.989	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.058	0.048	15.506	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.008	0.010	11.946	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.051	-0.030	11.381	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.887	-0.931	11.454	-0.230	-0.230	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.030	-0.016	10.873	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.037	-0.024	5.433	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.932	-0.963	6.566	-0.278	-0.278	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.048	-0.035	8.055	0.103	0.103	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.002	0.010	2.336	-0.699	-0.467	1.693	-0.419	-1.506	0.001
33	A	34	ASN	0	-0.031	-0.029	2.803	-2.899	-0.818	0.644	-0.983	-1.742	-0.009
34	A	35	ARG	1	0.784	0.883	3.467	-0.315	0.291	0.031	-0.214	-0.423	-0.002
35	A	36	ASP	-1	-0.844	-0.908	6.243	0.085	0.085	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.000	-0.010	2.401	-0.764	-0.372	1.382	-0.302	-1.472	-0.002
37	A	38	GLU	-1	-0.895	-0.941	6.464	0.641	0.641	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.053	-0.024	9.093	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.022	-0.001	8.508	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.017	0.002	11.815	0.030	0.030	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.043	0.003	11.172	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.873	0.926	11.620	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.848	-0.897	12.192	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.010	0.012	6.252	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.025	-0.041	8.978	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.025	-0.043	11.186	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.900	0.947	8.255	0.175	0.175	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.006	0.002	5.506	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.028	0.014	9.243	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.916	0.959	12.440	0.246	0.246	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.004	0.006	7.199	0.020	0.020	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.041	0.018	11.669	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.927	-0.946	13.669	-0.223	-0.223	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.043	-0.030	13.400	0.028	0.028	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.007	-0.004	13.346	0.025	0.025	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.800	-0.896	16.186	-0.322	-0.322	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.013	-0.006	19.337	0.041	0.041	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.073	-0.034	18.706	0.026	0.026	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.047	-0.038	19.205	0.026	0.026	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.043	-0.014	21.894	0.024	0.024	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.785	0.892	24.021	0.190	0.190	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.095	-0.078	23.014	0.027	0.027	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.093	0.061	24.802	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.035	-0.026	26.428	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.059	-0.039	22.768	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.028	0.007	24.154	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.766	0.852	18.915	0.257	0.257	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.028	0.003	18.686	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.056	0.036	18.908	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.001	0.004	16.197	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	-0.013	14.056	-0.096	-0.096	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.798	-0.857	14.515	-0.520	-0.520	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.004	-0.013	14.111	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.008	-0.003	7.397	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.819	0.896	10.242	0.235	0.235	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.858	-0.934	11.355	-0.761	-0.761	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.124	-0.079	7.156	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.049	0.018	7.067	-0.471	-0.471	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.040	0.033	8.340	0.074	0.074	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.060	-0.033	7.159	0.241	0.241	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.850	-0.929	2.577	-10.772	-6.348	2.592	-3.414	-3.603	-0.044
82	A	83	LEU	0	-0.049	-0.013	5.864	0.509	0.509	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.858	0.914	9.270	0.694	0.694	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.810	-0.886	5.324	0.167	0.167	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.005	0.014	7.620	0.307	0.307	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.029	-0.023	8.847	0.123	0.123	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.787	0.870	9.643	0.138	0.138	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.019	-0.010	8.703	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.047	0.031	11.954	0.010	0.010	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.803	0.919	13.725	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.003	0.005	14.423	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.057	-0.039	16.933	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.026	0.016	18.545	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.016	-0.017	21.023	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.009	0.010	24.091	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.004	-0.011	26.194	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.845	0.925	29.449	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.030	-0.005	32.260	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.010	0.014	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.027	-0.011	35.282	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.038	0.017	36.865	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.013	0.006	37.924	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.022	-0.007	41.559	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.001	-0.006	43.391	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.054	0.020	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.015	-0.009	49.835	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.004	0.013	51.422	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.036	0.034	46.790	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.031	0.009	49.319	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.802	-0.923	50.614	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.004	0.013	48.524	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.040	0.020	46.205	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.012	-0.004	46.262	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.787	-0.882	48.156	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.043	-0.080	42.628	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.000	0.001	42.238	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.022	0.002	43.434	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.016	0.030	41.989	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.015	-0.029	34.647	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.938	0.976	40.029	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.066	-0.017	42.474	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.006	0.002	38.707	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.019	-0.005	35.623	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.933	0.949	38.067	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.855	-0.913	34.127	0.043	0.043	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.037	-0.031	30.567	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.049	-0.008	36.350	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.018	-0.011	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.878	0.937	36.980	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.027	0.014	40.477	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.019	-0.011	38.528	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.038	-0.004	43.185	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.705	-0.826	46.103	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.961	0.988	47.861	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.055	-0.030	50.573	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.070	-0.055	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.004	0.007	50.607	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.032	-0.014	53.092	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.031	0.019	49.432	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.003	0.004	51.639	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.030	-0.024	53.009	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.012	0.011	53.335	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.946	0.980	49.029	0.034	0.034	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.019	-0.020	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.014	0.021	56.930	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.001	0.011	55.469	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.030	-0.005	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.025	-0.005	57.971	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.791	-0.872	61.227	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.037	-0.038	59.548	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.026	-0.042	60.683	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.875	0.943	62.657	0.019	0.019	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.016	0.012	65.376	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.000	-0.002	62.785	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.018	-0.011	64.004	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.874	-0.936	67.410	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.020	-0.005	67.872	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.080	-0.044	67.735	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.003	0.007	70.882	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.055	0.015	73.017	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.026	-0.015	70.731	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.016	0.002	68.964	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.053	-0.015	69.679	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.937	-0.975	66.599	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.023	0.017	69.185	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.001	-0.010	67.926	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.098	-0.085	63.995	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.074	0.048	64.178	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	HIS	0	0.000	-0.008	55.691	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.020	-0.017	57.454	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.933	0.972	58.807	0.029	0.029	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.004	-0.013	59.602	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.024	-0.004	55.573	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.011	-0.001	56.899	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.754	-0.837	57.991	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.895	0.958	55.461	0.031	0.031	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.021	0.014	52.186	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.879	0.938	56.715	0.033	0.033	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.019	0.007	58.833	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.004	-0.007	54.522	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.048	-0.037	52.983	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.967	0.970	56.005	0.030	0.030	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.023	0.015	58.116	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.907	0.973	50.053	0.039	0.039	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.856	0.929	54.890	0.033	0.033	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.854	-0.911	56.284	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.028	0.004	54.182	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.884	0.925	49.624	0.036	0.036	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.019	-0.008	54.699	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.006	0.007	57.697	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.017	-0.004	49.852	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.841	-0.909	51.582	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.021	-0.008	55.008	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.007	-0.001	57.445	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.849	0.929	50.392	0.030	0.030	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.056	-0.024	52.637	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.010	-0.005	55.228	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.060	-0.015	56.572	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.007	-0.004	53.839	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.042	-0.008	50.125	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.704	-0.867	53.555	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.885	-0.916	56.082	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.007	-0.001	54.704	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.017	-0.001	53.721	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.021	-0.016	58.110	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.011	0.010	61.187	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.065	0.022	59.129	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.012	-0.014	59.320	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.042	-0.024	62.892	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.047	-0.036	65.288	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.079	-0.049	63.564	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.043	-0.026	60.723	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.920	0.973	66.493	0.016	0.016	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.060	-0.041	62.278	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.827	-0.911	67.031	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.054	0.021	65.778	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.024	0.020	65.726	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.899	0.928	65.805	0.012	0.012	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.008	0.014	60.972	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.031	-0.006	61.582	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.014	-0.001	62.374	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.016	0.013	59.331	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.949	0.994	57.420	0.013	0.013	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.853	-0.916	57.649	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.053	-0.011	58.796	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.021	-0.032	54.522	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.045	0.014	54.229	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.041	-0.038	54.685	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.817	0.911	53.149	0.009	0.009	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.011	-0.009	47.726	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.010	-0.011	50.966	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.026	-0.001	52.880	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.060	-0.026	48.426	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.027	-0.004	48.497	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.043	-0.014	46.451	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.009	-0.001	43.538	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.785	-0.911	45.522	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.006	-0.013	42.357	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.138	-0.088	44.329	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.024	-0.006	46.586	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.858	-0.895	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.060	-0.035	40.168	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.017	0.022	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.031	0.016	37.625	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.012	-0.014	36.848	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.005	-0.005	36.929	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.935	0.968	34.056	0.070	0.070	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.055	0.028	33.493	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.937	0.977	37.784	0.026	0.026	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.021	-0.008	41.097	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.013	-0.042	35.858	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.041	-0.035	41.085	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.027	-0.004	42.398	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.003	0.013	42.754	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.742	-0.821	41.629	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.039	-0.004	44.959	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.051	-0.024	47.714	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.037	-0.010	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.047	-0.055	45.217	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.046	-0.024	48.409	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.007	0.004	43.306	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.055	0.015	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.026	0.021	41.456	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.037	0.025	39.924	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.006	0.000	39.737	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.011	-0.008	40.339	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.784	-0.846	36.038	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.040	-0.020	35.420	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.025	-0.013	35.975	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.845	0.903	34.085	0.043	0.043	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.009	0.009	30.540	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.016	-0.005	32.134	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.018	-0.009	34.276	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.008	0.008	29.304	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.918	0.960	27.984	0.058	0.058	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.836	0.935	30.761	0.014	0.014	0.000	0.000	0.000	0.000
277	A	278	TYR	0	-0.076	-0.076	32.945	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.011	0.025	29.353	0.006	0.006	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.032	-0.021	28.729	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.002	-0.011	29.149	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.054	-0.041	31.162	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.035	-0.029	32.886	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.763	-0.866	35.482	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.022	-0.020	38.129	0.003	0.003	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.812	-0.883	40.445	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.050	-0.021	33.500	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.028	0.002	38.218	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.037	0.011	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.028	0.028	33.956	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	VAL	0	0.015	0.006	34.992	0.004	0.004	0.000	0.000	0.000	0.000
291	A	292	ASN	0	-0.003	-0.017	34.638	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.009	-0.024	34.851	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.006	0.008	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.029	-0.003	34.904	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.033	-0.019	37.996	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	ASN	0	0.027	0.011	33.867	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.950	-0.944	38.361	0.016	0.016	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.061	-0.049	41.282	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.008	0.017	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.877	0.942	40.944	0.021	0.021	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.023	0.007	43.820	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	ASN	0	0.012	-0.006	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.006	0.012	46.017	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	MET	0	-0.035	0.001	44.904	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.738	-0.858	41.423	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.018	-0.031	38.160	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.001	-0.009	38.019	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.044	0.019	40.329	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.027	0.007	40.372	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.793	-0.890	36.690	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.003	-0.003	40.844	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.029	-0.010	43.162	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.001	0.004	40.996	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.030	0.015	41.710	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.754	-0.854	43.629	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.027	0.024	46.575	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.007	0.000	41.664	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.013	-0.010	45.960	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	ASN	0	-0.055	-0.042	47.425	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.855	-0.915	49.407	0.010	0.010	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.795	0.895	45.920	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.896	0.953	49.164	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.008	-0.010	44.343	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	MET	0	-0.067	-0.023	45.503	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.054	-0.035	50.224	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.074	-0.030	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.047	0.014	44.809	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.036	0.023	51.037	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	TYR	0	0.077	0.012	50.143	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.936	0.976	49.671	0.017	0.017	0.000	0.000	0.000	0.000
331	A	332	TYR	0	-0.030	-0.032	47.181	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.043	-0.019	47.782	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.943	-0.959	50.609	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.030	-0.024	48.965	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.062	-0.016	48.310	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	PRO	0	0.067	0.038	51.111	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	SER	0	0.038	-0.012	53.243	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.920	-0.949	53.994	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.001	-0.005	48.043	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.929	0.985	49.831	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.784	-0.893	51.011	0.008	0.008	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.927	0.991	45.493	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.025	-0.009	45.134	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.023	-0.016	47.631	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.032	-0.030	50.259	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	PHE	0	0.006	0.005	41.168	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	VAL	0	-0.002	-0.010	45.132	0.003	0.003	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.771	0.861	46.601	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.059	-0.030	47.919	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	HIS	1	0.842	0.932	40.677	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.767	-0.886	42.317	0.032	0.032	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.009	-0.017	42.575	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	ASN	0	-0.072	-0.048	39.388	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.845	-0.895	37.989	0.039	0.039	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.043	-0.011	37.871	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.049	-0.013	38.281	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	358	LEU	0	0.018	0.000	31.441	0.004	0.004	0.000	0.000	0.000	0.000
358	A	359	PRO	0	-0.037	-0.003	33.710	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.011	-0.014	31.185	0.001	0.001	0.000	0.000	0.000	0.000
360	A	361	GLY	0	0.017	0.019	30.018	0.004	0.004	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.893	-0.939	26.698	0.079	0.079	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.014	-0.003	24.262	0.005	0.005	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.917	0.957	20.148	-0.125	-0.125	0.000	0.000	0.000	0.000
364	A	365	ILE	0	-0.011	0.004	19.999	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	366	SER	0	0.012	0.019	14.762	0.005	0.005	0.000	0.000	0.000	0.000
366	A	367	GLN	0	0.054	0.008	16.674	-0.036	-0.036	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.024	0.004	12.396	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.788	-0.860	16.951	-0.072	-0.072	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.024	-0.007	19.138	0.018	0.018	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.018	-0.011	20.446	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.013	0.004	23.812	0.007	0.007	0.000	0.000	0.000	0.000
372	A	373	SER	0	0.044	0.042	26.305	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.729	0.842	23.024	0.112	0.112	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.041	0.038	28.606	0.005	0.005	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.885	0.931	31.745	0.036	0.036	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.030	0.018	33.077	0.003	0.003	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.011	-0.005	35.171	0.002	0.002	0.000	0.000	0.000	0.000
378	A	379	THR	0	0.018	0.000	33.574	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.019	0.028	34.349	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.859	0.941	29.092	0.112	0.112	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.868	0.904	25.263	0.075	0.075	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.031	-0.027	28.665	-0.017	-0.017	0.000	0.000	0.000	0.000
383	A	384	PHE	0	0.050	0.026	22.419	0.007	0.007	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.002	0.005	28.657	0.002	0.002	0.000	0.000	0.000	0.000
385	A	386	ASN	0	-0.017	-0.020	30.405	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	ALA	0	0.030	0.027	32.148	0.004	0.004	0.000	0.000	0.000	0.000
387	A	388	PHE	0	0.036	-0.004	29.079	0.007	0.007	0.000	0.000	0.000	0.000
388	A	389	ILE	0	-0.022	-0.004	27.629	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	390	ILE	0	-0.003	0.011	25.654	0.009	0.009	0.000	0.000	0.000	0.000
390	A	391	SER	0	0.044	0.002	24.680	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	392	ASN	0	0.043	0.041	23.590	0.004	0.004	0.000	0.000	0.000	0.000
392	A	393	ASN	0	0.012	-0.002	25.395	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.914	-0.951	21.911	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	395	SER	0	-0.008	0.003	21.213	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	396	LEU	0	0.007	0.009	16.343	0.002	0.002	0.000	0.000	0.000	0.000
396	A	397	THR	0	0.047	0.003	19.176	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	398	LEU	0	-0.009	0.021	21.390	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.054	-0.047	23.205	0.007	0.007	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.032	0.020	19.774	0.012	0.012	0.000	0.000	0.000	0.000
400	A	401	LEU	0	0.002	0.008	24.072	0.000	0.000	0.000	0.000	0.000	0.000
401	A	402	ILE	0	-0.027	-0.021	26.893	0.004	0.004	0.000	0.000	0.000	0.000
402	A	403	SER	0	-0.012	-0.005	26.278	0.006	0.006	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.026	-0.041	25.342	0.013	0.013	0.000	0.000	0.000	0.000
404	A	405	LEU	0	-0.016	-0.001	28.969	0.003	0.003	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.867	-0.942	31.758	-0.065	-0.065	0.000	0.000	0.000	0.000
406	A	407	ASN	0	-0.029	-0.003	30.453	0.003	0.003	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.814	0.900	28.904	0.119	0.119	0.000	0.000	0.000	0.000
408	A	409	TYR	0	-0.032	-0.047	34.390	0.003	0.003	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.862	-0.902	35.833	-0.058	-0.058	0.000	0.000	0.000	0.000
410	A	411	ILE	0	0.004	0.011	33.523	0.003	0.003	0.000	0.000	0.000	0.000
411	A	412	LEU	0	0.005	0.025	37.821	0.003	0.003	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.006	-0.027	40.395	0.004	0.004	0.000	0.000	0.000	0.000
413	A	414	SER	0	-0.090	-0.047	40.474	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	ILE	0	0.039	0.023	42.087	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	ILE	0	-0.037	-0.012	44.234	0.003	0.003	0.000	0.000	0.000	0.000
416	A	417	GLN	0	-0.031	-0.023	44.784	0.005	0.005	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.927	-0.967	47.620	-0.041	-0.041	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.915	0.946	49.037	0.053	0.053	0.000	0.000	0.000	0.000
419	A	420	PHE	0	-0.015	0.004	50.297	0.001	0.001	0.000	0.000	0.000	0.000
420	A	421	LYS	1	0.952	0.979	52.109	0.037	0.037	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.011	0.008	53.393	0.002	0.002	0.000	0.000	0.000	0.000
422	A	423	CYS	0	-0.060	-0.001	54.734	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.892	-0.939	56.539	-0.029	-0.029	0.000	0.000	0.000	0.000
424	A	425	THR	0	-0.063	-0.039	58.877	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	TYR	0	0.056	0.016	51.230	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	ASP	-1	-0.817	-0.914	55.299	-0.037	-0.037	0.000	0.000	0.000	0.000
427	A	428	SER	0	0.011	0.008	56.142	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	429	TYR	0	0.038	-0.004	48.199	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.005	-0.011	51.150	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	431	ASN	0	-0.070	-0.033	51.478	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	432	SER	0	0.054	0.036	52.058	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	433	VAL	0	0.009	-0.002	46.657	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	434	SER	0	-0.032	-0.010	47.332	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	435	GLU	-1	-0.869	-0.943	47.536	-0.053	-0.053	0.000	0.000	0.000	0.000
435	A	436	LEU	0	0.036	0.008	45.159	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	437	VAL	0	-0.010	0.010	42.163	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	438	LEU	0	-0.058	-0.025	42.792	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.935	-0.949	44.571	-0.061	-0.061	0.000	0.000	0.000	0.000
439	A	440	THR	0	-0.072	-0.045	41.010	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.074	-0.039	37.819	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	442	PRO	0	-0.022	-0.006	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.958	0.980	35.724	0.108	0.108	0.000	0.000	0.000	0.000
443	A	444	ASN	0	-0.033	-0.022	31.815	0.007	0.007	0.000	0.000	0.000	0.000
444	A	445	LEU	0	0.004	0.017	31.460	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	446	SER	0	0.012	-0.020	28.477	0.008	0.008	0.000	0.000	0.000	0.000
446	A	447	MET	0	0.032	-0.001	30.681	0.011	0.011	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.847	-0.919	28.900	-0.144	-0.144	0.000	0.000	0.000	0.000
448	A	449	GLY	0	0.026	0.003	31.064	0.009	0.009	0.000	0.000	0.000	0.000
449	A	450	SER	0	0.000	-0.005	32.333	0.011	0.011	0.000	0.000	0.000	0.000
450	A	451	SER	0	-0.013	-0.024	34.721	0.009	0.009	0.000	0.000	0.000	0.000
451	A	452	PHE	0	-0.055	-0.012	33.915	0.007	0.007	0.000	0.000	0.000	0.000
452	A	453	TYR	0	0.078	0.024	34.667	0.004	0.004	0.000	0.000	0.000	0.000
453	A	454	GLN	0	-0.053	-0.022	38.490	0.009	0.009	0.000	0.000	0.000	0.000
454	A	455	GLN	0	-0.065	-0.034	38.980	0.008	0.008	0.000	0.000	0.000	0.000
455	A	456	ILE	0	-0.015	0.002	38.990	0.005	0.005	0.000	0.000	0.000	0.000
456	A	457	ILE	0	0.031	0.019	42.413	0.004	0.004	0.000	0.000	0.000	0.000
457	A	458	GLY	0	-0.011	0.005	45.011	0.003	0.003	0.000	0.000	0.000	0.000
458	A	459	TYR	0	0.001	-0.022	42.344	0.002	0.002	0.000	0.000	0.000	0.000
459	A	460	LEU	0	0.007	0.007	44.951	0.002	0.002	0.000	0.000	0.000	0.000
460	A	461	SER	0	-0.017	-0.016	48.074	0.002	0.002	0.000	0.000	0.000	0.000
461	A	462	SER	0	-0.025	-0.005	44.817	0.001	0.001	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.010	0.011	46.981	0.002	0.002	0.000	0.000	0.000	0.000
463	A	464	PHE	0	-0.019	-0.031	48.663	0.003	0.003	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.950	0.964	50.325	0.048	0.048	0.000	0.000	0.000	0.000
465	A	466	PRO	0	-0.036	-0.025	49.831	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	467	GLU	-1	-0.916	-0.950	46.354	-0.050	-0.050	0.000	0.000	0.000	0.000
467	A	468	VAL	0	-0.022	0.007	45.389	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	469	ASN	0	0.000	-0.005	41.263	0.002	0.002	0.000	0.000	0.000	0.000
469	A	470	SER	0	0.094	0.015	40.864	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	471	THR	0	0.033	0.019	39.287	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	472	VAL	0	-0.001	0.013	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	473	PHE	0	0.032	0.001	34.544	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	474	PHE	0	-0.003	-0.001	34.385	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	475	SER	0	-0.022	-0.045	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	476	GLY	0	0.053	0.042	34.266	0.002	0.002	0.000	0.000	0.000	0.000
476	A	477	PRO	0	-0.004	-0.025	31.313	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	478	ASN	0	0.010	0.012	29.849	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	479	ILE	0	-0.019	0.005	29.162	-0.011	-0.011	0.000	0.000	0.000	0.000
479	A	480	TYR	0	0.019	0.004	27.219	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	481	SER	0	0.012	0.015	25.045	-0.007	-0.007	0.000	0.000	0.000	0.000
481	A	482	SER	0	-0.018	-0.012	24.274	-0.013	-0.013	0.000	0.000	0.000	0.000
482	A	483	ALA	0	0.011	0.024	23.780	-0.014	-0.014	0.000	0.000	0.000	0.000
483	A	484	THR	0	-0.048	-0.049	20.302	-0.008	-0.008	0.000	0.000	0.000	0.000
484	A	485	CYS	0	-0.083	-0.030	19.593	-0.038	-0.038	0.000	0.000	0.000	0.000
485	A	486	ASP	-1	-0.730	-0.852	19.464	-0.209	-0.209	0.000	0.000	0.000	0.000
486	A	487	THR	0	-0.032	-0.027	16.041	-0.022	-0.022	0.000	0.000	0.000	0.000
487	A	488	TYR	0	-0.025	-0.026	13.375	-0.073	-0.073	0.000	0.000	0.000	0.000
488	A	489	HIS	0	-0.027	-0.025	14.407	-0.036	-0.036	0.000	0.000	0.000	0.000
489	A	490	PHE	0	-0.025	-0.001	10.033	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	491	ILE	0	0.005	0.023	15.969	0.019	0.019	0.000	0.000	0.000	0.000
491	A	492	LYS	1	0.945	0.954	19.720	0.167	0.167	0.000	0.000	0.000	0.000
492	A	493	ASN	0	-0.059	-0.024	22.934	0.001	0.001	0.000	0.000	0.000	0.000
493	A	494	THR	0	0.033	0.039	23.092	0.014	0.014	0.000	0.000	0.000	0.000
494	A	495	PHE	0	-0.005	-0.010	25.841	0.011	0.011	0.000	0.000	0.000	0.000
495	A	496	ASP	-1	-0.830	-0.882	24.411	-0.194	-0.194	0.000	0.000	0.000	0.000
496	A	497	MET	0	-0.037	-0.021	25.323	0.007	0.007	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.025	0.025	18.663	-0.015	-0.015	0.000	0.000	0.000	0.000
498	A	499	SER	0	0.050	0.022	20.042	0.023	0.023	0.000	0.000	0.000	0.000
499	A	500	SER	0	0.037	-0.005	21.705	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	501	GLN	0	0.071	0.038	16.037	-0.024	-0.024	0.000	0.000	0.000	0.000
501	A	502	ASN	0	0.053	0.026	16.267	-0.026	-0.026	0.000	0.000	0.000	0.000
502	A	503	GLN	0	-0.040	-0.026	18.458	0.020	0.020	0.000	0.000	0.000	0.000
503	A	504	GLU	-1	-0.901	-0.942	18.925	-0.106	-0.106	0.000	0.000	0.000	0.000
504	A	505	ILE	0	-0.026	0.002	14.481	0.022	0.022	0.000	0.000	0.000	0.000
505	A	506	PHE	0	-0.006	-0.003	16.766	0.024	0.024	0.000	0.000	0.000	0.000
506	A	507	GLU	-1	-0.757	-0.839	20.490	-0.066	-0.066	0.000	0.000	0.000	0.000
507	A	508	ALA	0	-0.018	-0.009	22.615	0.013	0.013	0.000	0.000	0.000	0.000
508	A	509	SER	0	0.016	-0.013	24.475	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	510	ASN	0	0.061	0.001	25.911	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	511	ASN	0	-0.020	0.008	28.222	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	512	LEU	0	-0.023	-0.009	26.591	0.003	0.003	0.000	0.000	0.000	0.000
512	A	513	TYR	0	-0.040	-0.014	29.148	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	514	PHE	0	0.007	0.007	33.421	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	515	SER	0	0.041	0.006	34.807	0.001	0.001	0.000	0.000	0.000	0.000
515	A	516	LYS	1	0.772	0.896	35.287	0.023	0.023	0.000	0.000	0.000	0.000
516	A	517	THR	0	0.032	-0.004	39.949	0.003	0.003	0.000	0.000	0.000	0.000
517	A	518	HIS	1	0.797	0.871	42.827	0.007	0.007	0.000	0.000	0.000	0.000
518	A	519	ASP	-1	-0.846	-0.906	45.164	-0.016	-0.016	0.000	0.000	0.000	0.000
519	A	520	GLU	-1	-0.867	-0.917	38.619	-0.037	-0.037	0.000	0.000	0.000	0.000
520	A	521	PHE	0	-0.014	-0.022	41.534	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	522	LYS	1	0.880	0.939	44.415	0.017	0.017	0.000	0.000	0.000	0.000
522	A	523	SER	0	0.046	0.009	42.956	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	524	SER	0	-0.018	-0.003	42.120	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	525	TRP	0	-0.072	-0.046	43.789	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	526	LEU	0	-0.022	0.002	43.072	0.000	0.000	0.000	0.000	0.000	0.000
526	A	527	LEU	0	-0.016	0.012	41.171	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	528	ARG	1	0.868	0.939	44.688	0.038	0.038	0.000	0.000	0.000	0.000
528	A	529	SER	0	0.082	0.044	47.944	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ASN	0	-0.053	-0.034	50.406	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	531	ILE	0	0.046	0.017	51.004	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	ALA	0	-0.024	-0.012	54.077	0.001	0.001	0.000	0.000	0.000	0.000
532	A	533	GLU	-1	-0.863	-0.918	56.109	-0.026	-0.026	0.000	0.000	0.000	0.000
533	A	534	LYS	1	0.889	0.938	58.518	0.029	0.029	0.000	0.000	0.000	0.000
534	A	535	GLU	-1	-0.834	-0.922	60.105	-0.024	-0.024	0.000	0.000	0.000	0.000
535	A	536	PHE	0	0.023	0.018	60.346	0.001	0.001	0.000	0.000	0.000	0.000
536	A	537	GLN	0	0.020	-0.006	58.814	0.001	0.001	0.000	0.000	0.000	0.000
537	A	538	LYS	1	0.844	0.925	63.551	0.024	0.024	0.000	0.000	0.000	0.000
538	A	539	LEU	0	-0.005	0.010	66.169	0.001	0.001	0.000	0.000	0.000	0.000
539	A	540	ILE	0	-0.042	-0.004	63.194	0.001	0.001	0.000	0.000	0.000	0.000
540	A	541	LYS	1	0.894	0.949	67.314	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)