FMO DATABASE

FMODB ID: 6N22Z

Calculation Name: 1CBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CBG

Chain ID: A

ChEMBL ID:

UniProt ID: P26205

Base Structure: X-ray

Registration Date: 2023-09-20

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	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10559579.747292
FMO2-HF: Nuclear repulsion	10363190.019227
FMO2-HF: Total energy	-196389.728065
FMO2-MP2: Total energy	-196968.179513

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:PHE)

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

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.
-9.778	-0.72	8.996	-4.565	-13.49	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.031

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	PRO	0	0.003	0.011	2.516	-0.498	1.962	0.681	-0.598	-2.544	0.002
4	A	4	LEU	0	0.041	0.022	3.405	0.926	1.041	0.020	0.170	-0.305	-0.001
5	A	5	PRO	0	-0.021	0.005	6.330	-0.136	-0.136	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.033	-0.059	8.880	0.139	0.139	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.094	-0.154	10.317	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.080	0.149	7.407	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.864	-0.879	12.353	-0.447	-0.447	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.858	-0.925	15.661	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.056	-0.035	15.544	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.074	-0.042	15.929	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.815	-0.913	14.122	-0.333	-0.333	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.100	-0.035	10.202	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.020	-0.006	13.554	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.916	0.958	15.222	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.119	-0.052	17.502	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	CYS	0	0.002	0.018	12.095	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.035	-0.018	11.790	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.009	0.005	15.052	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.043	-0.001	17.947	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.020	-0.003	21.329	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.088	-0.030	14.969	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.009	0.006	19.519	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.012	-0.028	15.472	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.069	0.031	20.905	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.058	-0.027	22.131	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.012	-0.009	24.024	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.043	-0.018	25.634	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.001	-0.020	28.631	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.035	0.029	31.248	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.024	-0.024	34.842	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.005	0.001	28.860	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.043	0.005	29.243	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.776	-0.858	34.742	0.044	0.044	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.051	0.048	38.072	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.026	0.003	40.909	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.003	-0.002	42.959	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.028	-0.020	44.230	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.853	-0.920	46.952	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.821	-0.876	47.545	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.021	0.009	48.910	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.759	0.899	41.672	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.005	0.007	46.367	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.013	0.006	45.022	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	0.016	40.230	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.019	-0.005	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.050	0.021	34.054	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.816	-0.911	39.511	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.048	-0.047	42.630	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.043	-0.028	37.621	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.000	-0.004	39.282	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.835	0.924	42.074	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.929	0.990	45.642	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.041	-0.025	43.151	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.075	0.037	42.716	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.895	-0.959	42.281	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.871	0.947	39.467	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.030	0.001	37.088	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.832	0.933	34.009	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.752	-0.848	37.345	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.867	0.940	39.342	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.046	-0.038	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.032	-0.022	40.215	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.099	0.048	39.133	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.900	-0.943	39.760	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.024	-0.017	41.806	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.044	0.030	36.727	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.004	0.001	33.214	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.826	-0.893	37.463	0.020	0.020	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.772	-0.866	34.346	0.035	0.035	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.134	-0.118	38.163	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.758	0.841	41.208	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.807	0.908	39.191	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.034	0.022	37.495	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.938	0.970	37.285	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.880	-0.935	37.084	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.827	-0.921	33.754	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.006	-0.014	32.882	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.021	0.015	33.289	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.021	-0.014	30.127	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.012	-0.006	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.996	1.002	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.935	-0.958	30.486	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.059	-0.031	25.911	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.052	-0.037	25.183	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	0.007	23.346	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.734	-0.852	22.811	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.070	-0.048	25.173	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.028	-0.038	26.525	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.760	0.879	23.846	-0.111	-0.111	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.057	0.035	27.576	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.010	-0.019	30.682	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.008	0.021	32.763	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.026	0.024	36.419	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.021	-0.004	38.576	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.003	-0.014	40.285	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.850	0.944	40.951	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.072	0.035	42.075	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.017	-0.001	43.924	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.019	0.029	45.855	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.945	0.963	47.822	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.006	-0.002	45.000	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.898	0.919	45.612	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.064	0.030	47.508	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.039	-0.020	49.156	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.032	-0.015	51.295	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.027	-0.007	51.699	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.003	-0.007	47.626	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.075	-0.055	46.943	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.961	0.972	47.734	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.837	-0.943	48.442	0.030	0.030	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.015	0.031	45.177	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.053	-0.035	43.815	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.003	-0.004	43.968	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.011	0.019	38.562	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.017	-0.030	37.542	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.041	0.019	39.731	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.009	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	0.020	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.017	-0.008	36.223	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.022	0.003	37.079	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.876	-0.930	37.618	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.023	-0.018	31.937	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.007	-0.012	34.040	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.042	-0.006	35.613	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.130	-0.067	34.149	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.018	-0.001	32.699	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.006	0.014	28.800	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.012	-0.020	28.710	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.039	0.032	29.200	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.069	-0.044	24.346	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.025	0.017	28.763	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.015	-0.012	28.740	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.012	-0.003	30.861	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.018	0.012	32.742	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.044	0.011	27.295	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.029	-0.024	27.318	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.882	-0.950	33.870	0.065	0.065	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.025	-0.014	37.327	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.050	0.035	39.730	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.024	0.007	43.232	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.020	-0.007	45.512	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.049	0.021	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.925	-0.958	42.010	0.064	0.064	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.944	-0.977	45.053	0.044	0.044	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.976	-0.980	48.732	0.049	0.049	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.068	-0.062	43.650	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.933	0.963	43.961	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.111	0.060	41.699	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.004	-0.013	36.640	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.060	-0.031	38.694	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.031	0.030	41.098	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.888	0.935	42.001	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.015	-0.025	43.585	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.022	0.034	39.583	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.035	-0.018	39.432	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.842	-0.901	41.238	0.071	0.071	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.764	-0.840	44.040	0.058	0.058	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.060	-0.030	34.712	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.858	0.906	40.109	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.884	-0.944	41.360	0.061	0.061	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.049	-0.036	36.882	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.023	0.005	37.903	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.788	-0.866	39.387	0.064	0.064	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.052	-0.019	42.276	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.009	-0.003	38.391	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.007	-0.022	35.589	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.910	0.957	40.081	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.944	-0.958	42.950	0.043	0.043	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.015	0.013	38.793	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.001	0.007	38.043	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.875	-0.940	38.514	0.053	0.053	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.799	0.886	38.005	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.018	-0.006	33.114	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.834	0.927	32.130	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	177	HIS	1	0.901	0.952	26.726	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.063	0.036	29.969	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.001	-0.016	25.713	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.003	0.016	29.111	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.015	-0.013	29.310	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.104	0.058	25.908	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.870	-0.916	23.147	0.130	0.130	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.068	0.036	26.209	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.016	0.009	24.608	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.071	0.031	26.768	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.005	0.012	27.795	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.035	-0.029	30.206	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.016	-0.009	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.016	-0.010	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.011	0.030	31.716	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.002	-0.001	34.365	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.037	-0.026	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.008	-0.024	28.589	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.015	34.271	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.027	-0.005	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.016	0.003	28.917	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.019	0.043	35.049	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.001	-0.011	37.098	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.014	-0.004	38.240	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.782	0.881	38.722	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	202	CYS	0	0.001	0.004	37.529	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.008	0.008	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.824	-0.902	40.977	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.072	-0.058	37.915	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.051	-0.029	36.264	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.885	0.950	39.313	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.071	0.034	35.564	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.046	-0.012	39.458	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.040	-0.016	41.923	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.007	0.001	43.889	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.012	0.000	41.648	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.852	-0.940	40.737	0.069	0.069	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.067	0.017	35.651	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.009	0.014	35.660	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.890	0.938	37.488	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.748	-0.859	37.923	0.072	0.072	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.024	0.018	32.858	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.048	-0.051	31.329	0.009	0.009	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.025	-0.014	34.802	0.004	0.004	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.062	0.045	34.926	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.015	-0.003	31.083	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	HIS	0	0.000	0.014	32.801	0.010	0.010	0.000	0.000	0.000	0.000
224	A	225	TYR	0	0.034	0.000	35.113	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	GLN	0	0.024	0.017	31.972	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.026	-0.014	29.139	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.015	-0.004	32.948	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.043	0.029	35.765	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	HIS	1	0.843	0.922	29.757	-0.148	-0.148	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.004	-0.007	33.642	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.046	0.031	34.998	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.019	0.008	35.379	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.004	-0.012	32.678	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.823	0.911	33.034	-0.135	-0.135	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.033	0.041	37.347	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.017	0.013	34.222	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.818	0.885	31.909	-0.141	-0.141	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.079	-0.032	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.874	0.946	40.590	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.050	-0.054	39.242	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.046	-0.019	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.005	-0.012	37.715	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.005	0.005	40.138	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.028	-0.020	38.099	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.017	0.008	35.958	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.048	0.029	32.756	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.062	-0.024	26.449	0.006	0.006	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.011	0.009	29.990	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.061	0.041	26.321	0.013	0.013	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.089	-0.052	25.228	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.034	0.027	22.464	0.016	0.016	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.059	-0.032	21.412	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.049	0.037	20.070	0.014	0.014	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.046	-0.048	16.988	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.036	0.037	16.155	0.009	0.009	0.000	0.000	0.000	0.000
256	A	257	TRP	0	-0.034	-0.030	10.630	0.065	0.065	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.002	-0.015	13.770	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.864	-0.943	10.724	0.463	0.463	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.013	-0.009	13.159	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.020	0.028	15.719	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.010	-0.003	18.225	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.966	0.959	13.887	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.934	-0.951	17.387	0.106	0.106	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.961	0.978	19.685	-0.153	-0.153	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.004	-0.003	20.945	0.016	0.016	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.764	-0.889	19.618	0.137	0.137	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.032	-0.015	15.733	0.025	0.025	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.911	-0.982	18.047	0.231	0.231	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.043	-0.013	20.774	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.055	0.024	16.025	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.914	0.961	16.088	-0.294	-0.294	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.870	0.916	18.820	-0.165	-0.165	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.027	0.026	20.264	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.001	0.005	14.456	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.870	-0.937	19.115	0.261	0.261	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.036	-0.049	22.326	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	278	MET	0	-0.053	0.009	20.770	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.045	0.026	17.316	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.026	0.010	21.299	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	281	TRP	0	-0.021	-0.028	22.946	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.030	0.010	24.988	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	283	MET	0	0.054	0.017	20.685	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	284	HIS	0	-0.028	0.006	22.830	0.011	0.011	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.007	0.004	25.902	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.056	0.030	25.473	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.021	-0.017	23.302	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.880	0.933	23.643	-0.274	-0.274	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.050	0.057	28.768	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.919	0.960	27.788	-0.198	-0.198	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.044	0.014	29.050	0.016	0.016	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.051	0.022	24.975	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.976	-0.992	26.757	0.155	0.155	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.021	-0.019	24.888	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.064	0.043	27.005	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.939	0.970	29.289	-0.170	-0.170	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.060	-0.027	30.586	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.053	-0.036	28.689	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.009	0.019	31.737	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.915	0.960	34.477	-0.101	-0.101	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.974	0.959	37.007	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.719	0.866	35.569	-0.095	-0.095	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.006	0.023	32.224	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.001	0.008	35.483	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.943	0.959	36.379	-0.088	-0.088	0.000	0.000	0.000	0.000
305	A	306	PHE	0	0.018	0.016	32.635	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.002	0.006	38.004	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	THR	0	0.029	-0.009	39.221	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.903	-0.965	39.333	0.101	0.101	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.775	-0.876	37.822	0.100	0.100	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.041	-0.036	34.909	0.004	0.004	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.934	0.984	34.730	-0.091	-0.091	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.916	-0.959	35.807	0.106	0.106	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.031	-0.011	31.401	0.005	0.005	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.039	-0.019	29.941	0.013	0.013	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.027	0.008	28.487	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.109	-0.054	29.574	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.082	-0.063	23.203	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.746	-0.864	27.348	0.157	0.157	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.073	-0.037	22.646	0.014	0.014	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.017	-0.010	18.387	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.020	0.013	20.404	0.009	0.009	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.053	-0.039	14.436	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.013	0.006	17.903	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	TYR	0	-0.003	-0.034	12.092	0.021	0.021	0.000	0.000	0.000	0.000
325	A	326	TYR	0	0.004	-0.006	15.839	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.006	0.006	15.618	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	328	SER	0	0.017	0.005	12.064	0.052	0.052	0.000	0.000	0.000	0.000
328	A	329	TYR	0	0.031	0.024	14.871	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	330	TYR	0	0.009	0.016	14.890	0.030	0.030	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.046	-0.023	17.829	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.064	0.034	19.579	0.007	0.007	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.945	0.973	22.454	-0.102	-0.102	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.002	0.018	25.374	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	335	PRO	0	-0.058	-0.043	28.572	0.005	0.005	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.982	0.977	31.881	-0.099	-0.099	0.000	0.000	0.000	0.000
336	A	337	ILE	0	0.034	0.032	34.502	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.014	0.002	37.303	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.006	-0.026	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.013	0.024	37.849	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	ARG	1	0.968	0.986	39.849	-0.054	-0.054	0.000	0.000	0.000	0.000
341	A	342	PRO	0	-0.018	-0.008	37.356	0.002	0.002	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.015	-0.008	35.150	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.012	0.026	29.910	0.003	0.003	0.000	0.000	0.000	0.000
344	A	345	GLN	0	0.013	-0.003	29.425	0.010	0.010	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.014	0.000	29.256	0.003	0.003	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.795	-0.874	31.242	0.103	0.103	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.027	0.023	25.809	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.059	-0.025	26.884	0.007	0.007	0.000	0.000	0.000	0.000
349	A	350	ILE	0	-0.002	0.007	22.546	0.005	0.005	0.000	0.000	0.000	0.000
350	A	351	ASN	0	-0.003	0.001	24.644	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.002	-0.001	21.627	0.009	0.009	0.000	0.000	0.000	0.000
352	A	353	THR	0	0.016	0.014	21.382	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	354	PHE	0	0.033	0.011	18.642	0.016	0.016	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.904	-0.962	19.341	0.074	0.074	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.045	0.027	18.928	0.012	0.012	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.054	-0.032	20.860	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.036	0.025	24.107	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.899	0.951	16.876	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	360	PRO	0	0.028	0.016	18.653	0.015	0.015	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.037	-0.005	12.676	0.005	0.005	0.000	0.000	0.000	0.000
361	A	362	GLY	0	-0.003	-0.016	13.785	0.021	0.021	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.014	0.009	15.503	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	364	MET	0	-0.009	-0.006	17.924	0.016	0.016	0.000	0.000	0.000	0.000
364	A	365	ALA	0	-0.028	-0.004	19.888	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.010	0.017	21.624	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.012	0.016	23.509	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	SER	0	0.000	-0.003	23.499	0.006	0.006	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.028	0.011	20.051	0.005	0.005	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.029	-0.004	17.786	0.017	0.017	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.013	0.005	16.682	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.012	-0.019	13.521	0.019	0.019	0.000	0.000	0.000	0.000
372	A	373	TYR	0	0.032	-0.003	9.526	0.038	0.038	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.060	0.030	7.911	0.054	0.054	0.000	0.000	0.000	0.000
374	A	375	GLN	0	0.009	0.002	5.151	-0.131	-0.131	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.012	-0.006	6.086	0.137	0.137	0.000	0.000	0.000	0.000
376	A	377	ILE	0	0.033	0.034	7.777	0.072	0.072	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.828	0.906	2.379	-8.042	-5.655	3.677	-1.405	-4.658	-0.005
378	A	379	LYS	1	0.874	0.936	5.949	-0.389	-0.389	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.008	0.004	7.801	0.032	0.032	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.000	-0.008	9.143	0.005	0.005	0.000	0.000	0.000	0.000
381	A	382	LEU	0	0.019	0.006	5.538	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	383	TYR	0	-0.025	0.003	9.930	-0.046	-0.046	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.017	0.000	12.623	-0.061	-0.061	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.886	0.963	10.219	-1.171	-1.171	0.000	0.000	0.000	0.000
385	A	386	ASN	0	-0.028	-0.033	9.594	-0.131	-0.131	0.000	0.000	0.000	0.000
386	A	387	HIS	0	-0.045	-0.005	13.960	-0.101	-0.101	0.000	0.000	0.000	0.000
387	A	388	TYR	0	-0.077	-0.045	17.002	-0.064	-0.064	0.000	0.000	0.000	0.000
388	A	389	ASN	0	-0.042	-0.029	18.732	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	390	ASN	0	0.006	0.013	15.266	0.033	0.033	0.000	0.000	0.000	0.000
390	A	391	PRO	0	0.035	0.028	17.190	-0.037	-0.037	0.000	0.000	0.000	0.000
391	A	392	VAL	0	-0.018	-0.003	18.216	0.040	0.040	0.000	0.000	0.000	0.000
392	A	393	ILE	0	-0.009	-0.009	14.813	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	394	TYR	0	0.040	0.031	17.962	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	395	ILE	0	-0.023	-0.005	13.057	0.014	0.014	0.000	0.000	0.000	0.000
395	A	396	THR	0	-0.003	-0.029	17.147	-0.021	-0.021	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.769	-0.879	18.928	0.096	0.096	0.000	0.000	0.000	0.000
397	A	398	ASN	0	-0.007	0.009	14.067	0.004	0.004	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.063	0.043	17.401	-0.018	-0.018	0.000	0.000	0.000	0.000
399	A	400	ARG	1	0.913	0.964	18.469	0.000	0.000	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.050	0.009	20.271	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	402	GLU	-1	-0.769	-0.868	23.669	0.003	0.003	0.000	0.000	0.000	0.000
402	A	403	PHE	0	0.037	0.001	26.354	0.005	0.005	0.000	0.000	0.000	0.000
403	A	404	ASN	0	-0.052	-0.013	29.843	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	405	ASP	-1	-0.806	-0.905	32.936	0.002	0.002	0.000	0.000	0.000	0.000
405	A	406	PRO	0	-0.049	-0.037	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	407	THR	0	-0.093	-0.046	37.109	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	408	LEU	0	0.006	0.027	32.012	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	409	SER	0	-0.036	-0.032	36.342	0.001	0.001	0.000	0.000	0.000	0.000
409	A	410	LEU	0	0.014	-0.012	34.892	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	GLN	0	0.005	-0.013	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.817	-0.892	32.033	-0.023	-0.023	0.000	0.000	0.000	0.000
412	A	413	SER	0	-0.009	0.005	30.554	0.000	0.000	0.000	0.000	0.000	0.000
413	A	414	LEU	0	-0.068	-0.028	29.550	0.002	0.002	0.000	0.000	0.000	0.000
414	A	415	LEU	0	0.004	0.008	27.208	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	416	ASP	-1	-0.719	-0.823	24.295	-0.027	-0.027	0.000	0.000	0.000	0.000
416	A	417	THR	0	0.046	0.014	21.244	0.001	0.001	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.031	0.003	19.444	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	419	ARG	1	0.741	0.865	18.264	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.028	0.020	17.312	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.857	-0.913	14.165	-0.104	-0.104	0.000	0.000	0.000	0.000
421	A	422	TYR	0	-0.045	-0.030	13.580	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	423	TYR	0	-0.016	-0.026	13.330	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	424	TYR	0	-0.010	-0.009	10.714	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	425	ARG	1	0.881	0.920	8.733	0.012	0.012	0.000	0.000	0.000	0.000
425	A	426	HIS	0	-0.044	-0.023	7.997	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	427	LEU	0	0.012	0.007	9.269	0.047	0.047	0.000	0.000	0.000	0.000
427	A	428	TYR	0	0.046	0.036	2.258	-2.282	-0.253	0.866	-1.043	-1.852	-0.008
428	A	429	TYR	0	-0.017	-0.030	2.041	-1.581	-1.228	2.407	-0.728	-2.032	0.004
429	A	430	VAL	0	-0.011	0.004	5.740	0.464	0.464	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.045	0.022	7.720	0.201	0.201	0.000	0.000	0.000	0.000
431	A	432	THR	0	-0.047	-0.019	2.247	-0.610	0.263	1.334	-0.532	-1.676	0.000
432	A	433	ALA	0	-0.022	-0.014	5.484	0.698	0.698	0.000	0.000	0.000	0.000
433	A	434	ILE	0	-0.021	-0.007	7.482	0.119	0.119	0.000	0.000	0.000	0.000
434	A	435	GLY	0	0.006	0.015	7.785	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	436	ASP	-1	-0.837	-0.898	3.626	4.516	5.357	0.011	-0.429	-0.423	-0.003
436	A	437	GLY	0	-0.028	-0.027	6.995	0.036	0.036	0.000	0.000	0.000	0.000
437	A	438	VAL	0	-0.049	-0.026	9.603	-0.136	-0.136	0.000	0.000	0.000	0.000
438	A	439	ASN	0	0.031	0.022	12.155	-0.091	-0.091	0.000	0.000	0.000	0.000
439	A	440	VAL	0	-0.014	-0.009	12.188	-0.044	-0.044	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.915	0.945	15.366	-0.259	-0.259	0.000	0.000	0.000	0.000
441	A	442	GLY	0	0.047	0.024	17.737	-0.032	-0.032	0.000	0.000	0.000	0.000
442	A	443	TYR	0	-0.064	-0.062	13.750	0.030	0.030	0.000	0.000	0.000	0.000
443	A	444	PHE	0	-0.035	-0.005	17.766	-0.021	-0.021	0.000	0.000	0.000	0.000
444	A	445	ALA	0	0.006	0.012	19.499	0.010	0.010	0.000	0.000	0.000	0.000
445	A	446	TRP	0	-0.021	0.000	20.449	0.001	0.001	0.000	0.000	0.000	0.000
446	A	447	SER	0	0.032	-0.004	22.197	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	448	LEU	0	-0.012	-0.005	25.019	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	449	PHE	0	0.054	0.020	27.037	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.728	-0.848	29.147	0.018	0.018	0.000	0.000	0.000	0.000
450	A	451	ASN	0	-0.055	-0.043	28.363	0.003	0.003	0.000	0.000	0.000	0.000
451	A	452	MET	0	-0.026	0.023	31.738	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	453	GLU	-1	-0.892	-0.955	27.149	0.074	0.074	0.000	0.000	0.000	0.000
453	A	454	TRP	0	0.035	0.006	29.055	0.000	0.000	0.000	0.000	0.000	0.000
454	A	455	ASP	-1	-0.850	-0.936	31.974	0.059	0.059	0.000	0.000	0.000	0.000
455	A	456	SER	0	-0.006	-0.020	30.695	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	457	GLY	0	-0.006	0.018	32.932	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	458	TYR	0	-0.022	-0.028	33.247	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	THR	0	-0.069	-0.050	32.846	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	460	VAL	0	-0.029	-0.017	27.892	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	461	ARG	1	0.837	0.916	28.444	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.041	-0.015	21.756	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.000	0.037	24.400	0.002	0.002	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.009	0.010	21.375	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.045	-0.022	25.503	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	466	PHE	0	0.008	0.003	29.324	0.005	0.005	0.000	0.000	0.000	0.000
466	A	467	VAL	0	0.004	0.012	31.715	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.880	-0.957	34.848	0.003	0.003	0.000	0.000	0.000	0.000
468	A	469	PHE	0	0.001	-0.020	34.403	0.000	0.000	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.928	0.972	39.643	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	471	ASN	0	-0.020	0.000	41.955	0.000	0.000	0.000	0.000	0.000	0.000
471	A	472	ASN	0	0.016	0.014	42.424	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	LEU	0	0.031	0.029	39.090	0.000	0.000	0.000	0.000	0.000	0.000
473	A	474	LYS	1	0.975	0.983	38.641	0.005	0.005	0.000	0.000	0.000	0.000
474	A	475	ARG	1	0.805	0.925	34.358	-0.016	-0.016	0.000	0.000	0.000	0.000
475	A	476	HIS	0	-0.024	-0.021	33.920	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	477	PRO	0	0.033	0.004	29.513	0.001	0.001	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.765	0.884	26.524	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	479	LEU	0	0.011	0.002	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	480	SER	0	-0.034	-0.056	21.678	-0.006	-0.006	0.000	0.000	0.000	0.000
480	A	481	ALA	0	0.017	0.012	22.444	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	482	HIS	0	-0.008	0.006	24.854	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	483	TRP	0	0.006	0.005	15.583	0.005	0.005	0.000	0.000	0.000	0.000
483	A	484	PHE	0	0.023	0.009	17.962	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	485	LYS	1	0.908	0.955	21.248	0.030	0.030	0.000	0.000	0.000	0.000
485	A	486	SER	0	-0.101	-0.055	21.628	-0.006	-0.006	0.000	0.000	0.000	0.000
486	A	487	PHE	0	-0.007	0.002	14.112	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	488	LEU	0	-0.030	-0.021	19.503	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	489	LYS	1	0.983	1.018	21.763	0.073	0.073	0.000	0.000	0.000	0.000
489	A	490	LYS	1	0.917	0.960	23.188	0.097	0.097	0.000	0.000	0.000	0.000

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