FMO DATABASE

FMODB ID: 6GYKZ

Calculation Name: 2OCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OCA

Chain ID: A

ChEMBL ID:

UniProt ID: P20703

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

Apendix: None

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	494
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9555237.439664
FMO2-HF: Nuclear repulsion	9356813.270304
FMO2-HF: Total energy	-198424.169359
FMO2-MP2: Total energy	-199007.130627

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-11.139	-9.032	20.974	-7.913	-15.167	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.034

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	3	ILE	0	-0.002	-0.001	2.890	-0.689	2.232	0.077	-1.382	-1.616	0.002
4	A	4	LYS	1	0.967	0.998	2.562	-8.109	-5.741	2.813	-1.483	-3.698	-0.009
5	A	5	VAL	0	-0.029	-0.021	4.484	-0.449	-0.380	0.000	-0.022	-0.046	0.000
6	A	6	HIS	0	-0.002	-0.013	7.866	0.410	0.410	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.035	0.019	10.481	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.049	-0.007	13.957	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.755	-0.857	16.489	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.057	0.018	18.784	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.121	-0.070	20.993	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.069	-0.042	17.473	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.036	12.590	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.910	0.939	12.063	-0.362	-0.362	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.043	-0.027	8.159	0.114	0.114	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.893	-0.941	7.446	0.105	0.105	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.022	-0.028	6.280	-0.399	-0.399	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.833	-0.895	7.809	-0.988	-0.988	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.908	-0.963	10.315	-0.383	-0.383	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.024	0.010	12.358	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.059	0.020	8.053	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.035	-0.037	11.244	0.124	0.124	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.014	-0.025	12.828	0.155	0.155	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.815	-0.867	12.847	-0.907	-0.907	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.007	-0.007	9.384	0.099	0.099	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.800	0.888	13.992	0.397	0.397	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.816	-0.895	17.100	-0.290	-0.290	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.034	0.020	15.356	0.044	0.044	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.001	-0.017	13.153	0.070	0.070	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.034	-0.044	18.583	0.041	0.041	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.047	-0.042	22.158	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.849	-0.902	25.587	-0.155	-0.155	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.033	-0.020	29.171	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.875	-0.942	31.180	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.002	-0.004	34.480	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.062	-0.044	33.503	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.931	0.964	35.544	0.115	0.115	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.019	-0.017	38.622	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.011	0.020	35.399	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.074	0.034	38.247	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.932	0.956	30.457	0.133	0.133	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.044	-0.020	33.832	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.883	0.946	36.112	0.081	0.081	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.010	-0.001	39.396	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.005	0.018	36.417	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.049	0.027	31.437	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.094	-0.040	28.671	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.730	-0.870	27.026	-0.205	-0.205	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.006	-0.008	30.672	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.921	0.976	23.874	0.249	0.249	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.052	-0.022	25.162	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.797	0.857	20.970	0.278	0.278	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.041	-0.023	20.038	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.021	0.034	13.493	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.806	-0.891	17.971	-0.231	-0.231	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.039	0.013	17.465	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.028	-0.003	17.341	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.905	0.946	12.495	0.490	0.490	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.024	0.010	13.733	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.014	0.005	13.479	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.016	0.002	16.133	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.038	-0.007	16.697	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.041	-0.019	16.839	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.031	-0.026	16.916	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.076	0.055	11.549	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.022	0.001	12.414	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.038	-0.031	14.312	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.049	0.019	8.130	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.917	0.948	9.896	0.162	0.162	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.991	1.004	10.899	0.310	0.310	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.005	0.009	9.751	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.028	-0.019	7.529	-0.188	-0.188	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.894	-0.942	9.361	-0.611	-0.611	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.156	-0.087	11.959	0.116	0.116	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.004	0.002	11.309	0.106	0.106	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.012	0.022	10.086	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.060	-0.052	5.949	-0.208	-0.208	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.841	0.893	2.817	0.990	2.264	0.201	-0.483	-0.992	0.000
79	A	79	ALA	0	0.021	-0.005	2.250	-3.991	-3.923	4.716	-2.090	-2.695	-0.028
80	A	80	TRP	0	-0.007	0.005	2.280	2.059	-2.455	13.135	-2.893	-5.727	-0.003
81	A	81	ILE	0	-0.022	-0.028	3.279	-0.006	-0.085	0.032	0.440	-0.393	0.001
82	A	82	ASP	-1	-0.774	-0.875	7.019	0.757	0.757	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.055	0.020	8.997	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.045	-0.032	11.661	-0.169	-0.169	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.069	-0.036	10.606	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.147	-0.084	11.792	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.766	-0.842	15.097	0.161	0.161	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.837	0.914	17.800	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.740	-0.834	21.012	0.089	0.089	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.940	-0.955	23.928	0.124	0.124	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.031	-0.019	25.723	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.019	-0.034	28.010	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.792	0.855	29.564	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.887	0.935	31.823	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.800	-0.873	31.841	0.047	0.047	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.028	0.015	32.424	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.794	-0.894	34.416	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.857	-0.890	37.328	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.035	-0.028	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.002	-0.007	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.104	-0.060	39.916	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.813	0.894	41.000	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.024	0.031	39.952	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.952	-0.964	44.270	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.009	0.016	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.087	-0.088	46.821	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.026	0.020	48.806	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.042	0.028	51.214	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.016	-0.025	54.133	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.833	0.938	52.639	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.922	0.978	47.025	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.134	-0.083	46.667	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.807	-0.901	44.620	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.020	0.022	40.340	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.017	-0.002	41.552	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.032	0.009	35.695	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.020	-0.026	36.398	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.030	-0.016	35.769	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.889	0.943	35.822	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.784	-0.885	32.538	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.031	-0.010	31.229	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.014	-0.003	30.836	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.036	0.021	28.432	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.859	-0.930	25.539	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.043	-0.024	26.158	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.009	-0.024	26.346	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.044	0.024	23.602	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.047	-0.031	21.854	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.761	0.874	20.637	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.839	0.912	18.892	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.808	0.888	20.375	0.052	0.052	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.007	0.011	25.209	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.002	-0.005	27.735	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.022	0.006	30.643	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.046	0.004	32.361	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.015	-0.004	35.960	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.085	0.038	39.372	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.054	-0.007	41.743	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.000	-0.021	40.037	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.039	0.012	40.530	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.801	0.868	36.263	0.041	0.041	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.005	-0.015	38.662	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.028	0.015	40.421	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.016	-0.003	34.758	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.025	-0.008	35.688	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.025	0.021	36.750	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.010	-0.011	36.938	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.019	-0.003	30.952	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	-0.002	33.889	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.782	0.870	35.968	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.010	-0.014	29.096	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.024	0.013	29.087	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.015	-0.015	33.352	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.836	-0.894	36.654	0.031	0.031	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.081	-0.043	31.719	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.066	-0.049	27.279	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.893	-0.946	32.370	0.069	0.069	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.045	0.004	32.361	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.865	0.939	33.338	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.023	-0.017	33.338	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.041	-0.011	33.161	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.007	-0.012	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.003	-0.014	33.822	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.017	0.013	37.028	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.013	0.002	39.623	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.024	0.004	41.302	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.053	0.013	44.654	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.026	0.018	46.859	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.042	0.014	43.021	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.030	-0.014	43.589	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.006	-0.006	44.808	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.059	-0.028	46.476	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.018	0.001	40.025	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.004	-0.004	44.292	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.830	-0.933	45.843	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.806	-0.853	45.244	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.044	-0.028	38.882	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.026	-0.012	44.964	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.860	-0.909	48.210	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.072	-0.064	43.344	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.861	0.922	47.258	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.004	0.011	41.083	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.003	-0.005	38.963	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.054	0.021	45.176	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.088	0.014	46.928	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.047	-0.010	48.010	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.040	-0.012	42.785	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.004	0.002	42.793	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.880	0.949	43.022	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.814	0.904	43.177	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.005	-0.011	40.224	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.015	0.001	44.761	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.010	-0.029	46.099	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.001	0.002	47.312	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.035	0.008	48.066	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.001	0.002	49.397	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.967	0.965	52.207	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.826	-0.935	52.240	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.644	-0.802	47.832	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.858	0.938	48.119	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.044	0.011	49.591	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.810	0.929	46.302	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.050	-0.041	44.509	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.846	-0.917	42.494	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.069	-0.014	42.146	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.041	0.021	38.778	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.013	0.018	37.901	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.004	0.012	38.213	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.024	0.010	38.704	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.040	0.009	39.957	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.007	0.017	39.912	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.056	0.004	31.181	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.009	-0.009	38.214	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.024	-0.014	40.938	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.044	0.018	35.172	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.012	-0.012	34.862	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.878	0.954	36.855	0.024	0.024	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.048	-0.001	36.642	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.055	0.031	36.089	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.970	0.959	26.377	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.884	-0.944	32.023	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.013	0.017	33.543	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.036	30.751	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.009	0.008	29.282	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.009	0.012	30.912	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.030	-0.013	31.421	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.059	0.042	28.839	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.061	-0.026	28.247	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.023	-0.003	29.340	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.032	-0.008	30.163	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.001	-0.001	32.257	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.783	-0.885	33.779	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.823	-0.910	36.506	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	234	CYS	0	0.001	0.003	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.032	0.062	33.383	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.012	-0.019	34.597	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.016	0.024	32.759	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.029	0.010	33.497	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.106	0.034	29.898	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.952	0.987	30.051	0.064	0.064	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.003	-0.005	31.991	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.031	0.011	27.080	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.006	-0.011	27.204	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.043	-0.012	28.243	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.006	0.003	29.842	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.006	0.015	23.112	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.039	-0.001	23.988	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.056	-0.025	25.605	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.000	0.011	26.976	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.041	0.003	23.829	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.048	0.020	23.700	0.023	0.023	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.076	-0.014	25.899	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.046	0.035	22.620	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.015	0.019	23.740	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.824	0.910	23.272	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.019	0.015	26.393	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.017	0.032	28.924	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.030	-0.029	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.016	-0.030	33.268	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.002	0.000	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.016	-0.026	35.837	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.061	-0.025	29.291	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.891	0.941	29.136	0.103	0.103	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.822	-0.886	34.537	-0.072	-0.072	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.053	-0.026	33.424	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.849	0.932	34.257	0.058	0.058	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.045	-0.010	29.796	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.066	0.039	26.495	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.029	-0.005	25.330	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.012	0.014	21.069	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.056	0.022	22.896	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.040	-0.021	24.987	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.008	-0.001	20.362	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.011	0.026	20.355	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.049	-0.018	21.382	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.035	-0.048	24.158	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.077	0.057	20.853	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.879	-0.931	18.873	-0.131	-0.131	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.029	-0.024	22.384	0.016	0.016	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.076	0.047	25.459	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.855	0.926	27.638	0.065	0.065	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.044	0.034	31.044	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.067	-0.042	33.018	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.021	0.000	30.959	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.011	-0.013	34.439	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.009	0.027	35.494	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	GLU	-1	-0.863	-0.929	41.204	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	297	LEU	0	0.012	0.017	43.196	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.874	0.945	44.142	0.024	0.024	0.000	0.000	0.000	0.000
290	A	299	ILE	0	-0.009	0.016	45.812	0.001	0.001	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.002	0.001	47.515	0.000	0.000	0.000	0.000	0.000	0.000
292	A	301	SER	0	0.041	0.014	49.931	0.000	0.000	0.000	0.000	0.000	0.000
293	A	302	ILE	0	-0.040	-0.019	51.915	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	PHE	0	-0.002	-0.011	51.980	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	LEU	0	0.026	0.016	56.705	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.788	0.894	60.243	0.001	0.001	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.031	-0.046	62.024	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	307	PRO	0	0.027	0.005	65.803	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.676	-0.824	66.092	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.802	-0.886	68.670	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	310	PHE	0	-0.040	-0.024	68.416	0.000	0.000	0.000	0.000	0.000	0.000
302	A	311	THR	0	-0.017	-0.019	66.518	0.000	0.000	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.031	-0.014	69.076	0.000	0.000	0.000	0.000	0.000	0.000
304	A	313	LYS	1	0.825	0.902	71.768	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.033	0.003	67.912	0.000	0.000	0.000	0.000	0.000	0.000
306	A	315	LYS	1	0.973	0.976	69.625	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	316	GLY	0	0.011	0.010	70.466	0.000	0.000	0.000	0.000	0.000	0.000
308	A	317	LYS	1	0.867	0.953	71.654	0.001	0.001	0.000	0.000	0.000	0.000
309	A	318	THR	0	0.014	-0.024	70.280	0.000	0.000	0.000	0.000	0.000	0.000
310	A	319	TYR	0	0.067	0.029	63.447	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	320	GLN	0	0.044	0.029	68.470	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.751	-0.844	71.037	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.734	-0.851	65.462	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	323	ILE	0	-0.019	-0.015	65.208	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	324	LYS	1	0.900	0.950	68.838	0.004	0.004	0.000	0.000	0.000	0.000
316	A	325	ILE	0	0.011	0.001	71.704	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	ILE	0	-0.026	-0.006	65.640	0.000	0.000	0.000	0.000	0.000	0.000
318	A	327	THR	0	-0.064	-0.043	68.198	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.028	0.019	69.133	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	329	LEU	0	-0.021	-0.001	69.447	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	SER	0	0.065	0.026	70.564	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.981	0.974	69.447	0.005	0.005	0.000	0.000	0.000	0.000
323	A	332	ARG	1	0.829	0.898	63.018	0.008	0.008	0.000	0.000	0.000	0.000
324	A	333	ASN	0	0.037	0.018	66.109	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	334	LYS	1	0.958	0.980	67.343	0.008	0.008	0.000	0.000	0.000	0.000
326	A	335	TRP	0	-0.008	-0.003	58.154	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	336	ILE	0	0.010	-0.003	62.227	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.033	0.027	62.896	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.802	0.868	63.771	0.012	0.012	0.000	0.000	0.000	0.000
330	A	339	LEU	0	-0.078	-0.018	56.541	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	ALA	0	0.026	-0.002	59.481	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	ILE	0	0.040	0.016	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	LYS	1	0.940	0.980	57.732	0.014	0.014	0.000	0.000	0.000	0.000
334	A	343	LEU	0	-0.068	-0.043	54.386	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	ALA	0	0.013	0.020	56.877	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	GLN	0	0.023	-0.013	59.005	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	346	LYS	1	0.782	0.910	51.946	0.026	0.026	0.000	0.000	0.000	0.000
338	A	347	ASP	-1	-0.856	-0.929	54.960	-0.029	-0.029	0.000	0.000	0.000	0.000
339	A	348	GLU	-1	-0.867	-0.935	51.044	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	349	ASN	0	-0.034	-0.018	55.433	0.002	0.002	0.000	0.000	0.000	0.000
341	A	350	ALA	0	-0.004	-0.012	55.842	0.000	0.000	0.000	0.000	0.000	0.000
342	A	351	PHE	0	0.043	0.018	57.487	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	VAL	0	-0.034	-0.009	58.939	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	MET	0	-0.025	0.002	58.682	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	PHE	0	0.018	0.016	61.811	0.001	0.001	0.000	0.000	0.000	0.000
346	A	355	LYS	1	0.901	0.943	65.015	0.009	0.009	0.000	0.000	0.000	0.000
347	A	356	HIS	0	0.040	0.013	66.806	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.109	0.045	70.504	0.000	0.000	0.000	0.000	0.000	0.000
349	A	358	SER	0	0.013	0.017	72.352	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	HIS	0	-0.043	-0.020	65.788	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	GLY	0	0.036	0.011	68.463	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	LYS	1	0.993	0.987	69.459	0.012	0.012	0.000	0.000	0.000	0.000
353	A	362	ALA	0	0.031	0.035	71.955	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.042	-0.036	65.668	0.000	0.000	0.000	0.000	0.000	0.000
355	A	364	PHE	0	-0.030	-0.028	68.886	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.840	-0.929	69.968	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	366	LEU	0	-0.108	-0.050	70.026	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ILE	0	-0.047	-0.022	65.429	0.000	0.000	0.000	0.000	0.000	0.000
359	A	368	LYS	1	0.940	0.954	68.926	0.017	0.017	0.000	0.000	0.000	0.000
360	A	369	ASN	0	-0.073	-0.016	71.479	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	GLU	-1	-0.840	-0.900	68.435	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	371	TYR	0	-0.089	-0.061	62.858	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	372	ASP	-1	-0.767	-0.870	68.743	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	373	LYS	1	0.882	0.954	62.397	0.025	0.025	0.000	0.000	0.000	0.000
365	A	374	VAL	0	-0.014	-0.014	65.265	0.000	0.000	0.000	0.000	0.000	0.000
366	A	375	TYR	0	0.030	0.013	65.532	0.000	0.000	0.000	0.000	0.000	0.000
367	A	376	TYR	0	0.019	0.013	66.871	0.000	0.000	0.000	0.000	0.000	0.000
368	A	377	VAL	0	0.033	-0.003	65.898	0.000	0.000	0.000	0.000	0.000	0.000
369	A	378	SER	0	-0.024	-0.053	67.375	0.000	0.000	0.000	0.000	0.000	0.000
370	A	379	GLY	0	-0.005	0.024	69.330	0.000	0.000	0.000	0.000	0.000	0.000
371	A	380	GLU	-1	-0.843	-0.940	71.365	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.035	-0.028	68.896	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.809	-0.869	67.748	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.007	0.006	68.834	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	384	GLU	-1	-0.871	-0.941	70.040	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	385	THR	0	-0.008	0.000	65.367	0.000	0.000	0.000	0.000	0.000	0.000
377	A	386	ARG	1	0.810	0.860	64.514	0.021	0.021	0.000	0.000	0.000	0.000
378	A	387	ASN	0	-0.005	0.020	64.736	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	388	ILE	0	0.083	0.047	63.864	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	389	MET	0	-0.061	-0.032	60.070	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	390	LYS	1	0.948	0.976	60.501	0.026	0.026	0.000	0.000	0.000	0.000
382	A	391	THR	0	0.037	0.027	61.558	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	LEU	0	-0.071	-0.024	56.577	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	393	ALA	0	-0.045	-0.045	56.882	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	394	GLU	-1	-0.897	-0.941	56.757	-0.032	-0.032	0.000	0.000	0.000	0.000
386	A	395	ASN	0	0.000	-0.011	55.267	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	396	GLY	0	0.038	0.055	57.757	0.000	0.000	0.000	0.000	0.000	0.000
388	A	397	LYS	1	0.816	0.901	53.916	0.033	0.033	0.000	0.000	0.000	0.000
389	A	398	GLY	0	0.088	0.061	58.608	0.001	0.001	0.000	0.000	0.000	0.000
390	A	399	ILE	0	-0.005	0.004	59.981	0.001	0.001	0.000	0.000	0.000	0.000
391	A	400	ILE	0	0.000	0.010	60.516	0.000	0.000	0.000	0.000	0.000	0.000
392	A	401	ILE	0	0.011	0.001	60.873	0.000	0.000	0.000	0.000	0.000	0.000
393	A	402	VAL	0	-0.029	-0.016	62.613	0.000	0.000	0.000	0.000	0.000	0.000
394	A	403	ALA	0	0.063	0.031	62.953	0.000	0.000	0.000	0.000	0.000	0.000
395	A	404	SER	0	0.010	0.009	64.315	0.000	0.000	0.000	0.000	0.000	0.000
396	A	405	TYR	0	-0.046	-0.061	58.960	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	406	GLY	0	0.014	0.017	61.732	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	407	VAL	0	0.036	0.036	63.213	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	408	PHE	0	-0.002	-0.007	55.653	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	409	SER	0	-0.081	-0.030	58.637	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	410	THR	0	-0.010	-0.010	59.170	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	411	GLY	0	0.055	0.034	60.597	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	412	ILE	0	-0.031	-0.002	55.399	0.000	0.000	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.018	-0.042	56.353	0.000	0.000	0.000	0.000	0.000	0.000
405	A	414	VAL	0	-0.043	-0.014	55.062	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	415	LYS	1	0.996	1.020	53.276	0.036	0.036	0.000	0.000	0.000	0.000
407	A	416	ASN	0	-0.034	0.001	52.661	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.014	-0.018	53.477	0.001	0.001	0.000	0.000	0.000	0.000
409	A	418	HIS	0	0.022	0.033	51.276	0.000	0.000	0.000	0.000	0.000	0.000
410	A	419	HIS	0	0.021	0.000	51.470	0.001	0.001	0.000	0.000	0.000	0.000
411	A	420	VAL	0	0.041	0.025	53.647	0.000	0.000	0.000	0.000	0.000	0.000
412	A	421	VAL	0	-0.004	-0.013	55.118	0.001	0.001	0.000	0.000	0.000	0.000
413	A	422	LEU	0	0.008	0.009	54.855	0.000	0.000	0.000	0.000	0.000	0.000
414	A	423	ALA	0	0.048	0.031	58.787	0.001	0.001	0.000	0.000	0.000	0.000
415	A	424	HIS	0	-0.033	-0.020	61.931	0.001	0.001	0.000	0.000	0.000	0.000
416	A	425	GLY	0	0.040	0.031	59.551	0.000	0.000	0.000	0.000	0.000	0.000
417	A	426	VAL	0	0.022	0.011	56.447	0.000	0.000	0.000	0.000	0.000	0.000
418	A	427	LYS	1	0.885	0.938	58.630	0.008	0.008	0.000	0.000	0.000	0.000
419	A	428	SER	0	0.063	-0.005	55.767	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	429	LYS	1	0.921	0.967	53.979	0.007	0.007	0.000	0.000	0.000	0.000
421	A	430	ILE	0	0.094	0.041	48.100	0.000	0.000	0.000	0.000	0.000	0.000
422	A	431	ILE	0	0.045	0.026	51.955	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	432	VAL	0	-0.008	-0.010	53.225	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	433	LEU	0	0.051	0.031	48.907	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	434	GLN	0	0.035	0.034	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	435	THR	0	-0.047	-0.016	50.567	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	436	ILE	0	0.007	-0.003	51.449	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	437	GLY	0	0.043	0.016	48.724	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	438	ARG	1	0.940	0.956	49.279	0.021	0.021	0.000	0.000	0.000	0.000
430	A	439	VAL	0	-0.058	-0.034	50.772	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	440	LEU	0	0.001	-0.008	50.122	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	441	ARG	1	0.836	0.935	44.963	0.034	0.034	0.000	0.000	0.000	0.000
433	A	442	LYS	1	0.920	0.967	48.605	0.032	0.032	0.000	0.000	0.000	0.000
434	A	443	HIS	0	0.027	0.004	51.303	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	444	GLY	0	-0.013	0.012	51.745	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	445	SER	0	0.029	0.010	45.934	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	446	LYS	1	0.937	0.974	46.589	0.039	0.039	0.000	0.000	0.000	0.000
438	A	447	THR	0	-0.009	-0.031	43.925	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	448	ILE	0	-0.019	0.019	41.687	0.001	0.001	0.000	0.000	0.000	0.000
440	A	449	ALA	0	-0.005	0.013	45.517	0.001	0.001	0.000	0.000	0.000	0.000
441	A	450	THR	0	-0.069	-0.056	47.914	0.001	0.001	0.000	0.000	0.000	0.000
442	A	451	VAL	0	0.002	-0.015	49.457	0.001	0.001	0.000	0.000	0.000	0.000
443	A	452	TRP	0	-0.029	-0.041	51.463	0.002	0.002	0.000	0.000	0.000	0.000
444	A	453	ASP	-1	-0.770	-0.842	52.970	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	454	LEU	0	-0.011	-0.005	54.718	0.001	0.001	0.000	0.000	0.000	0.000
446	A	455	ILE	0	-0.008	0.010	53.784	0.001	0.001	0.000	0.000	0.000	0.000
447	A	456	ASP	-1	-0.757	-0.834	58.236	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	457	ASP	-1	-0.790	-0.895	58.880	0.000	0.000	0.000	0.000	0.000	0.000
449	A	458	ALA	0	0.021	0.000	61.266	0.000	0.000	0.000	0.000	0.000	0.000
450	A	459	GLY	0	0.018	0.028	62.444	0.000	0.000	0.000	0.000	0.000	0.000
451	A	460	VAL	0	-0.017	-0.025	63.480	0.000	0.000	0.000	0.000	0.000	0.000
452	A	461	LYS	1	0.881	0.932	62.692	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	462	PRO	0	-0.020	-0.005	62.048	0.000	0.000	0.000	0.000	0.000	0.000
454	A	463	LYS	1	0.984	0.987	65.225	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	464	SER	0	0.049	0.030	65.834	0.000	0.000	0.000	0.000	0.000	0.000
456	A	465	ALA	0	0.076	0.029	63.070	0.000	0.000	0.000	0.000	0.000	0.000
457	A	466	ASN	0	0.010	0.010	61.511	0.001	0.001	0.000	0.000	0.000	0.000
458	A	467	THR	0	-0.053	-0.019	60.954	0.001	0.001	0.000	0.000	0.000	0.000
459	A	468	LYS	1	1.017	1.012	51.365	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	469	LYS	1	0.951	0.974	56.187	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	470	LYS	1	0.939	0.996	55.884	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	471	TYR	0	-0.067	-0.083	58.297	0.000	0.000	0.000	0.000	0.000	0.000
463	A	472	VAL	0	-0.031	-0.022	60.804	0.001	0.001	0.000	0.000	0.000	0.000
464	A	473	HIS	0	-0.007	-0.011	63.512	0.000	0.000	0.000	0.000	0.000	0.000
465	A	474	LEU	0	0.058	0.026	58.147	0.000	0.000	0.000	0.000	0.000	0.000
466	A	475	ASN	0	0.020	0.018	62.847	0.001	0.001	0.000	0.000	0.000	0.000
467	A	476	TYR	0	-0.019	-0.068	62.662	0.000	0.000	0.000	0.000	0.000	0.000
468	A	477	LEU	0	-0.025	-0.016	61.448	0.000	0.000	0.000	0.000	0.000	0.000
469	A	478	LEU	0	-0.018	0.008	57.641	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	479	LYS	1	0.880	0.951	57.601	0.000	0.000	0.000	0.000	0.000	0.000
471	A	480	HIS	0	0.046	0.024	56.685	0.000	0.000	0.000	0.000	0.000	0.000
472	A	481	GLY	0	0.026	0.008	55.589	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	482	ILE	0	-0.024	-0.017	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	483	ASP	-1	-0.839	-0.894	51.935	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	484	ARG	1	0.752	0.853	51.506	0.008	0.008	0.000	0.000	0.000	0.000
476	A	485	ILE	0	-0.023	-0.013	48.135	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	486	GLN	0	-0.042	-0.025	45.011	0.000	0.000	0.000	0.000	0.000	0.000
478	A	487	ARG	1	0.907	0.960	46.526	0.006	0.006	0.000	0.000	0.000	0.000
479	A	488	TYR	0	-0.040	-0.055	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	489	ALA	0	0.022	0.024	42.962	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	490	ASP	-1	-0.845	-0.911	41.682	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	491	GLU	-1	-0.925	-0.968	41.460	-0.013	-0.013	0.000	0.000	0.000	0.000
483	A	492	LYS	1	0.797	0.911	36.998	0.007	0.007	0.000	0.000	0.000	0.000
484	A	493	PHE	0	0.018	-0.003	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	494	ASN	0	0.055	0.028	40.988	0.003	0.003	0.000	0.000	0.000	0.000
486	A	495	TYR	0	-0.005	-0.013	42.231	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	496	VAL	0	0.009	0.005	44.112	0.001	0.001	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.004	0.011	46.380	0.000	0.000	0.000	0.000	0.000	0.000
489	A	498	LYS	1	0.959	0.981	49.421	0.017	0.017	0.000	0.000	0.000	0.000
490	A	499	THR	0	0.011	0.015	52.137	0.001	0.001	0.000	0.000	0.000	0.000
491	A	500	VAL	0	-0.003	-0.002	55.404	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	501	ASN	0	0.018	0.023	58.569	0.001	0.001	0.000	0.000	0.000	0.000
493	A	502	LEU	0	-0.004	0.000	62.128	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	503	LEU	0	-0.030	-0.015	64.580	0.000	0.000	0.000	0.000	0.000	0.000

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