FMO DATABASE

FMODB ID: V5NQ1

Calculation Name: 1YBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UIS9

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8235738.687591
FMO2-HF: Nuclear repulsion	8064327.727474
FMO2-HF: Total energy	-171410.960117
FMO2-MP2: Total energy	-171912.231008

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:8:MET)

Summations of interaction energy for fragment #1(A:8: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.
-22.227	-23.462	17.931	-7.077	-9.619	0.008

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.006

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	10	LYS	1	0.814	0.898	2.368	-8.437	-6.288	2.771	-1.871	-3.049	0.013
4	A	11	THR	0	0.006	-0.002	2.330	-4.066	-1.716	1.904	-1.852	-2.402	-0.022
5	A	12	ASP	-1	-0.821	-0.884	3.965	-1.306	-0.871	0.000	-0.105	-0.330	0.000
6	A	13	ILE	0	-0.001	-0.010	6.293	0.523	0.523	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.006	0.003	7.401	0.121	0.121	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.037	-0.020	7.391	0.078	0.078	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.730	0.846	9.413	1.028	1.028	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.031	0.024	12.583	0.093	0.093	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.046	-0.015	13.220	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	19	ASN	0	-0.080	-0.056	13.024	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	20	HIS	0	0.005	0.008	16.046	0.092	0.092	0.000	0.000	0.000	0.000
14	A	21	THR	0	0.011	0.007	18.625	0.045	0.045	0.000	0.000	0.000	0.000
15	A	22	TRP	0	0.003	-0.004	13.996	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.914	0.956	16.688	0.426	0.426	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.054	0.044	18.152	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	25	ASP	-1	-0.820	-0.887	13.080	-0.480	-0.480	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.008	0.024	15.937	0.049	0.049	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.040	-0.024	14.952	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.007	0.000	15.123	0.050	0.050	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.797	0.902	11.825	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	30	SER	0	0.030	-0.018	16.481	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.036	0.018	19.735	0.033	0.033	0.000	0.000	0.000	0.000
25	A	32	ILE	0	0.008	0.004	20.190	0.017	0.017	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.750	-0.831	16.039	0.251	0.251	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.009	-0.022	18.514	0.032	0.032	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.760	-0.851	20.759	0.339	0.339	0.000	0.000	0.000	0.000
29	A	36	PHE	0	0.010	-0.012	22.449	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	37	TYR	0	0.010	-0.006	24.723	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.750	0.886	26.189	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.023	0.014	24.918	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.011	0.017	28.782	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	41	MET	0	0.001	0.016	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.028	0.020	30.450	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	43	GLN	0	0.033	0.011	33.054	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	44	MET	0	-0.008	-0.004	34.974	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	45	ILE	0	-0.014	-0.014	34.370	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	46	TRP	0	-0.010	-0.018	36.520	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.841	0.911	38.350	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.102	-0.052	40.828	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	49	TYR	0	-0.071	-0.052	40.648	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.040	0.024	40.709	0.002	0.002	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.899	-0.948	41.770	0.021	0.021	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.049	-0.007	40.927	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.847	-0.894	40.479	0.035	0.035	0.000	0.000	0.000	0.000
47	A	54	ALA	0	0.017	-0.005	37.600	0.003	0.003	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.061	-0.023	36.399	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	56	PHE	0	-0.034	-0.004	31.379	0.010	0.010	0.000	0.000	0.000	0.000
50	A	57	SER	0	0.043	0.000	33.215	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.054	-0.017	26.603	0.015	0.015	0.000	0.000	0.000	0.000
52	A	59	ILE	0	0.005	-0.011	30.039	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	60	ASN	0	-0.004	-0.014	28.705	0.033	0.033	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.966	0.981	29.883	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.008	0.014	28.322	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.949	0.981	30.646	-0.151	-0.151	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.069	-0.040	31.556	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	65	VAL	0	0.036	0.010	27.835	0.016	0.016	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.848	0.924	30.161	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.018	0.014	24.537	0.018	0.018	0.000	0.000	0.000	0.000
61	A	68	ALA	0	-0.006	-0.019	26.729	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.827	-0.905	28.346	0.118	0.118	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.793	-0.854	23.341	0.316	0.316	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.016	0.021	21.630	0.012	0.012	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.761	-0.868	24.308	0.032	0.032	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.852	-0.919	25.844	0.053	0.053	0.000	0.000	0.000	0.000
67	A	74	MET	0	0.001	-0.001	27.626	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.837	-0.905	21.227	0.049	0.049	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.042	-0.023	23.042	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.856	0.912	24.776	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.886	-0.942	23.320	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	79	GLN	0	-0.018	-0.018	17.942	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.036	-0.011	22.245	0.004	0.004	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.806	-0.902	25.202	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.012	-0.001	19.669	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	83	ALA	0	-0.006	0.005	22.630	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.797	0.881	23.754	0.003	0.003	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.098	-0.053	24.391	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.061	-0.009	20.742	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.869	0.921	24.634	0.069	0.069	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.003	0.007	24.469	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	89	SER	0	-0.056	-0.059	22.765	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.980	0.965	25.114	0.146	0.146	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.958	0.971	20.089	0.251	0.251	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.684	-0.785	20.917	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	93	ASN	0	-0.038	-0.008	24.198	0.013	0.013	0.000	0.000	0.000	0.000
87	A	94	ILE	0	0.015	-0.001	27.314	0.007	0.007	0.000	0.000	0.000	0.000
88	A	95	TRP	0	0.044	0.018	21.481	0.009	0.009	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.009	-0.009	25.417	0.013	0.013	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.000	-0.002	27.711	0.009	0.009	0.000	0.000	0.000	0.000
91	A	98	GLY	0	-0.054	-0.027	29.236	0.004	0.004	0.000	0.000	0.000	0.000
92	A	99	ASN	0	-0.012	0.003	24.440	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	100	THR	0	-0.076	-0.040	27.226	0.003	0.003	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.028	0.012	24.608	0.006	0.006	0.000	0.000	0.000	0.000
95	A	102	TYR	0	0.039	0.005	26.668	0.020	0.020	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.011	0.020	29.255	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.882	0.936	31.017	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	105	SER	0	0.097	0.043	31.148	0.006	0.006	0.000	0.000	0.000	0.000
99	A	106	GLN	0	-0.008	-0.004	32.598	0.005	0.005	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.019	0.009	29.348	0.002	0.002	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.012	0.008	27.980	0.008	0.008	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.778	-0.875	33.278	0.008	0.008	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.009	-0.007	35.364	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.920	-0.959	36.557	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	112	PHE	0	0.050	0.027	31.254	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.015	-0.001	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.025	-0.012	32.608	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	115	TRP	0	-0.011	0.006	32.660	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.034	0.021	28.155	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.058	-0.029	30.113	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	118	SER	0	-0.109	-0.069	31.278	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	119	TYR	0	-0.031	-0.008	28.666	0.000	0.000	0.000	0.000	0.000	0.000
113	A	120	GLN	0	0.009	-0.008	29.193	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.001	0.015	25.045	0.006	0.006	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.032	0.030	29.607	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.831	-0.912	31.729	0.003	0.003	0.000	0.000	0.000	0.000
117	A	124	TYR	0	-0.101	-0.068	29.508	0.014	0.014	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.837	-0.884	33.143	0.053	0.053	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.009	-0.021	29.052	0.010	0.010	0.000	0.000	0.000	0.000
120	A	127	PHE	0	0.023	0.023	33.224	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	128	LYS	1	0.855	0.931	30.678	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.847	0.900	34.657	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.820	-0.880	35.493	0.100	0.100	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.023	0.011	33.161	0.008	0.008	0.000	0.000	0.000	0.000
125	A	132	GLN	0	-0.024	-0.009	30.673	0.025	0.025	0.000	0.000	0.000	0.000
126	A	133	TYR	0	0.008	-0.027	27.110	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.895	-0.943	31.515	0.093	0.093	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.004	-0.012	27.510	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	136	ASN	0	-0.027	0.001	31.878	0.018	0.018	0.000	0.000	0.000	0.000
130	A	137	PHE	0	0.026	-0.007	28.063	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	138	HIS	1	0.845	0.894	33.766	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	139	GLY	0	0.069	0.029	37.027	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.856	0.908	38.263	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	141	TRP	0	-0.025	-0.027	35.084	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	MET	0	-0.012	-0.009	34.845	0.007	0.007	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.830	-0.933	33.459	0.023	0.023	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.029	-0.015	32.348	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	THR	0	-0.030	-0.044	31.024	0.013	0.013	0.000	0.000	0.000	0.000
139	A	146	LEU	0	0.004	-0.007	26.933	0.018	0.018	0.000	0.000	0.000	0.000
140	A	147	TRP	0	0.017	0.009	25.217	0.013	0.013	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.812	-0.892	25.884	0.201	0.201	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.029	-0.013	20.527	0.021	0.021	0.000	0.000	0.000	0.000
143	A	150	PRO	0	0.056	0.038	21.066	0.031	0.031	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.061	0.040	21.466	0.009	0.009	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.030	-0.011	22.549	0.011	0.011	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.002	-0.010	17.401	0.053	0.053	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.022	-0.009	17.836	0.027	0.027	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.020	0.009	19.402	0.008	0.008	0.000	0.000	0.000	0.000
149	A	156	ASN	0	-0.050	-0.041	17.473	0.046	0.046	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.751	-0.866	12.554	0.276	0.276	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.000	0.006	15.640	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	159	ARG	1	0.794	0.854	18.305	-0.407	-0.407	0.000	0.000	0.000	0.000
153	A	160	SER	0	-0.061	-0.046	13.494	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	161	ARG	1	0.803	0.867	12.502	0.051	0.051	0.000	0.000	0.000	0.000
155	A	162	SER	0	-0.015	-0.027	15.348	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.064	-0.028	17.663	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	164	MET	0	-0.044	-0.037	10.988	0.095	0.095	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.851	0.934	14.546	-0.121	-0.121	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.025	-0.019	16.577	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.052	-0.013	12.992	0.012	0.012	0.000	0.000	0.000	0.000
161	A	168	GLY	0	0.091	0.050	12.627	-0.092	-0.092	0.000	0.000	0.000	0.000
162	A	169	TYR	0	0.052	0.008	4.976	0.550	0.550	0.000	0.000	0.000	0.000
163	A	170	PHE	0	0.049	0.024	8.518	0.345	0.345	0.000	0.000	0.000	0.000
164	A	171	THR	0	-0.037	-0.037	10.510	0.210	0.210	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.033	0.025	7.836	0.155	0.155	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.792	-0.892	6.147	4.320	4.320	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.026	-0.005	7.771	0.326	0.326	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.020	0.000	10.326	0.022	0.022	0.000	0.000	0.000	0.000
169	A	176	TYR	0	-0.003	-0.037	5.569	0.026	0.026	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.013	0.001	7.650	0.323	0.323	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.885	0.941	8.333	-1.256	-1.256	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.023	0.001	9.662	-0.186	-0.186	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.843	0.927	2.386	-15.765	-23.231	13.112	-2.707	-2.939	0.022
174	A	181	ALA	0	-0.013	0.009	9.345	-0.280	-0.280	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.901	0.941	12.594	-1.016	-1.016	0.000	0.000	0.000	0.000
176	A	183	MET	0	-0.059	-0.017	10.390	-0.225	-0.225	0.000	0.000	0.000	0.000
177	A	184	TRP	0	-0.002	-0.030	9.770	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.928	-0.978	13.002	0.789	0.789	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.755	0.865	16.147	-1.018	-1.018	0.000	0.000	0.000	0.000
180	A	187	VAL	0	0.003	0.017	12.667	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.808	-0.891	15.622	0.411	0.411	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.823	0.887	18.066	-0.487	-0.487	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.012	-0.010	18.070	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.817	0.887	14.440	-0.455	-0.455	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.917	-0.935	20.797	0.286	0.286	0.000	0.000	0.000	0.000
186	A	193	LEU	0	-0.047	-0.011	23.697	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.033	0.013	24.357	0.005	0.005	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.013	0.019	25.401	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	196	LEU	0	0.000	0.007	21.870	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	197	ARG	1	0.817	0.910	23.423	-0.206	-0.206	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.009	-0.002	19.272	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	SER	0	0.018	0.020	19.300	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.747	-0.855	15.526	0.719	0.719	0.000	0.000	0.000	0.000
194	A	201	PHE	0	-0.005	-0.009	17.612	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	202	GLY	0	-0.032	-0.026	16.333	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	203	THR	0	0.019	-0.006	16.550	0.049	0.049	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.846	0.918	17.598	-0.275	-0.275	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.905	0.958	18.734	-0.416	-0.416	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.793	0.905	13.294	-0.338	-0.338	0.000	0.000	0.000	0.000
200	A	207	HIS	0	0.023	0.035	10.100	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	208	SER	0	0.036	0.002	8.719	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	209	PHE	0	0.031	0.019	9.733	0.230	0.230	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.007	-0.009	5.293	0.179	0.179	0.000	0.000	0.000	0.000
204	A	211	TRP	0	-0.021	-0.011	6.485	1.371	1.371	0.000	0.000	0.000	0.000
205	A	212	GLN	0	0.038	-0.001	8.092	0.232	0.232	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.995	1.003	5.702	-0.182	-0.182	0.000	0.000	0.000	0.000
207	A	214	TRP	0	0.018	-0.006	3.840	0.635	1.921	0.145	-0.541	-0.890	-0.005
208	A	215	CYS	0	-0.022	-0.015	6.462	-0.407	-0.396	-0.001	-0.001	-0.009	0.000
209	A	216	VAL	0	0.037	0.019	9.811	-0.218	-0.218	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.869	-0.920	6.369	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.028	-0.024	7.612	-0.284	-0.284	0.000	0.000	0.000	0.000
212	A	219	LEU	0	0.021	0.006	9.027	-0.182	-0.182	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.782	0.883	9.881	-0.245	-0.245	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.887	-0.931	9.419	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	222	GLY	0	-0.026	-0.012	11.875	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	223	ILE	0	-0.021	-0.023	13.590	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	224	GLY	0	0.043	0.035	15.903	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	225	PRO	0	-0.017	-0.012	17.487	0.017	0.017	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.010	-0.003	20.255	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	227	PHE	0	-0.027	-0.027	14.841	0.045	0.045	0.000	0.000	0.000	0.000
221	A	228	THR	0	0.002	-0.012	18.837	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.067	0.041	18.244	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.053	-0.054	15.754	0.052	0.052	0.000	0.000	0.000	0.000
224	A	231	SER	0	0.022	0.001	18.188	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	232	ASN	0	-0.047	-0.031	16.428	-0.086	-0.086	0.000	0.000	0.000	0.000
226	A	233	VAL	0	0.039	0.015	18.173	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.013	0.010	15.370	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.009	-0.018	11.796	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.005	0.016	15.140	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	237	MET	0	-0.023	0.000	17.949	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.968	-0.999	13.256	-0.159	-0.159	0.000	0.000	0.000	0.000
232	A	239	SER	0	-0.130	-0.086	12.646	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.934	-0.947	14.442	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	241	LEU	0	-0.067	-0.026	14.371	0.038	0.038	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.899	-0.951	18.638	0.073	0.073	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.011	-0.013	20.654	0.040	0.040	0.000	0.000	0.000	0.000
237	A	244	VAL	0	-0.039	-0.019	21.391	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.002	-0.021	23.609	0.020	0.020	0.000	0.000	0.000	0.000
239	A	246	THR	0	-0.020	-0.004	26.478	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	247	ASN	0	-0.012	-0.015	30.165	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	248	ALA	0	0.020	-0.004	29.900	0.016	0.016	0.000	0.000	0.000	0.000
242	A	249	HIS	0	-0.005	-0.041	31.975	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.717	-0.817	31.787	0.109	0.109	0.000	0.000	0.000	0.000
244	A	251	LEU	0	0.036	0.016	34.947	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	252	PRO	0	-0.004	-0.008	36.834	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	253	MET	0	-0.043	-0.010	35.912	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	VAL	0	0.015	0.018	37.941	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	255	VAL	0	-0.001	-0.014	40.547	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	256	ALA	0	-0.012	-0.001	42.814	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	257	ALA	0	-0.003	0.004	43.058	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	258	LEU	0	-0.032	-0.022	43.193	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	259	ALA	0	-0.036	0.006	46.528	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	260	GLN	0	-0.060	-0.031	49.364	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.053	-0.052	52.885	0.000	0.000	0.000	0.000	0.000	0.000
255	A	262	ASN	0	0.029	-0.011	52.786	0.003	0.003	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.935	-0.950	53.175	0.048	0.048	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.769	-0.864	50.408	0.051	0.051	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.021	0.002	47.094	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ALA	0	0.009	0.001	48.296	0.005	0.005	0.000	0.000	0.000	0.000
260	A	267	ALA	0	-0.009	0.000	49.062	0.002	0.002	0.000	0.000	0.000	0.000
261	A	268	ALA	0	0.025	0.016	44.915	0.002	0.002	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.016	-0.012	42.887	0.003	0.003	0.000	0.000	0.000	0.000
263	A	270	TYR	0	-0.007	-0.031	42.727	0.003	0.003	0.000	0.000	0.000	0.000
264	A	271	GLN	0	-0.029	-0.020	44.718	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	272	VAL	0	0.029	0.011	39.605	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.018	0.002	39.574	0.001	0.001	0.000	0.000	0.000	0.000
267	A	274	LYS	1	0.894	0.936	41.524	-0.057	-0.057	0.000	0.000	0.000	0.000
268	A	275	ASP	-1	-0.745	-0.839	41.707	0.050	0.050	0.000	0.000	0.000	0.000
269	A	276	TRP	0	0.010	-0.007	32.047	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	ASN	0	-0.041	-0.031	38.864	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ARG	1	0.816	0.907	41.098	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.028	0.003	36.870	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	280	TYR	0	-0.053	-0.030	34.018	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	281	GLY	0	0.061	0.008	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	282	GLY	0	0.002	0.004	35.781	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	ASN	0	0.024	0.008	30.668	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.040	0.030	30.587	0.011	0.011	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.076	-0.003	33.449	0.003	0.003	0.000	0.000	0.000	0.000
279	A	286	ILE	0	-0.040	-0.021	31.659	0.003	0.003	0.000	0.000	0.000	0.000
280	A	287	VAL	0	0.023	0.012	34.905	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.033	-0.014	32.968	0.011	0.011	0.000	0.000	0.000	0.000
282	A	289	PRO	0	0.013	0.013	36.236	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	290	ASP	-1	-0.723	-0.806	35.366	0.165	0.165	0.000	0.000	0.000	0.000
284	A	291	ALA	0	-0.055	-0.040	38.260	0.005	0.005	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.002	-0.015	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	GLY	0	0.105	0.081	41.469	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.041	-0.071	39.438	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	295	ALA	0	-0.062	-0.038	42.246	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.003	0.005	45.831	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	297	PHE	0	0.015	0.014	41.629	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.002	-0.012	42.447	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.842	0.938	46.042	-0.087	-0.087	0.000	0.000	0.000	0.000
293	A	300	ASN	0	-0.024	-0.017	48.620	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.009	0.027	45.746	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	302	PRO	0	-0.014	-0.006	47.251	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	303	GLU	-1	-0.786	-0.881	47.775	0.061	0.061	0.000	0.000	0.000	0.000
297	A	304	TRP	0	0.013	0.013	43.909	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.028	-0.014	42.428	0.002	0.002	0.000	0.000	0.000	0.000
299	A	306	ALA	0	-0.002	-0.002	42.756	0.006	0.006	0.000	0.000	0.000	0.000
300	A	307	ASP	-1	-0.819	-0.892	43.548	0.068	0.068	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.043	-0.018	37.447	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.016	-0.016	34.913	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	GLY	0	0.029	0.001	35.023	0.004	0.004	0.000	0.000	0.000	0.000
304	A	311	PHE	0	0.004	0.008	35.126	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	312	ARG	1	0.812	0.895	29.182	-0.196	-0.196	0.000	0.000	0.000	0.000
306	A	313	PRO	0	0.013	0.005	32.857	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.786	-0.885	29.782	0.244	0.244	0.000	0.000	0.000	0.000
308	A	315	SER	0	-0.050	-0.056	31.775	0.007	0.007	0.000	0.000	0.000	0.000
309	A	316	ALA	0	0.000	0.011	34.187	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	317	PRO	0	0.004	-0.003	34.107	0.013	0.013	0.000	0.000	0.000	0.000
311	A	318	PRO	0	0.035	0.016	30.853	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	319	ILE	0	0.049	0.037	33.537	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.857	-0.943	36.310	0.168	0.168	0.000	0.000	0.000	0.000
314	A	321	GLY	0	-0.016	-0.015	37.151	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	322	GLY	0	0.017	-0.001	36.609	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	323	GLU	-1	-0.760	-0.863	37.306	0.129	0.129	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.815	0.910	40.779	-0.135	-0.135	0.000	0.000	0.000	0.000
318	A	325	ILE	0	-0.016	0.004	38.049	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.015	-0.001	38.003	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	327	GLU	-1	-0.841	-0.916	41.994	0.084	0.084	0.000	0.000	0.000	0.000
321	A	328	TRP	0	0.009	0.008	43.830	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	329	TRP	0	0.027	-0.010	37.283	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	330	ARG	1	0.866	0.936	44.939	-0.093	-0.093	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.845	0.923	47.451	-0.088	-0.088	0.000	0.000	0.000	0.000
325	A	332	MET	0	-0.020	0.005	47.494	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	333	GLY	0	-0.002	0.007	49.591	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.693	0.802	44.780	-0.067	-0.067	0.000	0.000	0.000	0.000
328	A	335	ASP	-1	-0.758	-0.865	42.795	0.091	0.091	0.000	0.000	0.000	0.000
329	A	336	PRO	0	0.074	0.050	39.876	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	ARG	1	0.885	0.924	38.278	-0.082	-0.082	0.000	0.000	0.000	0.000
331	A	338	THR	0	-0.125	-0.082	38.050	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.810	0.925	37.550	-0.091	-0.091	0.000	0.000	0.000	0.000
333	A	340	MET	0	-0.046	-0.026	29.815	0.006	0.006	0.000	0.000	0.000	0.000
334	A	341	LEU	0	-0.005	0.023	33.426	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	342	ILE	0	-0.019	-0.025	27.764	0.008	0.008	0.000	0.000	0.000	0.000
336	A	343	PHE	0	0.064	0.036	28.141	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	344	SER	0	-0.039	-0.047	25.587	0.009	0.009	0.000	0.000	0.000	0.000
338	A	345	ASP	-1	-0.860	-0.905	25.900	0.317	0.317	0.000	0.000	0.000	0.000
339	A	346	GLY	0	-0.100	-0.060	23.873	0.032	0.032	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.014	0.002	24.327	0.024	0.024	0.000	0.000	0.000	0.000
341	A	348	ASP	-1	-0.870	-0.940	22.472	0.455	0.455	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.029	-0.005	20.215	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	350	ASP	-1	-0.799	-0.861	22.993	0.379	0.379	0.000	0.000	0.000	0.000
344	A	351	ALA	0	0.031	0.015	26.609	-0.029	-0.029	0.000	0.000	0.000	0.000
345	A	352	ILE	0	-0.036	-0.003	22.346	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	353	VAL	0	-0.011	-0.017	24.746	-0.027	-0.027	0.000	0.000	0.000	0.000
347	A	354	ASP	-1	-0.937	-0.956	27.351	0.210	0.210	0.000	0.000	0.000	0.000
348	A	355	THR	0	-0.005	-0.026	29.811	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	356	TYR	0	-0.070	-0.079	28.231	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	357	ARG	1	0.854	0.911	27.578	-0.270	-0.270	0.000	0.000	0.000	0.000
351	A	358	HIS	0	-0.010	0.011	32.345	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	359	PHE	0	-0.026	-0.029	33.504	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.846	-0.894	31.090	0.176	0.176	0.000	0.000	0.000	0.000
354	A	361	GLY	0	-0.027	-0.012	33.959	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	362	ARG	1	0.721	0.830	36.400	-0.150	-0.150	0.000	0.000	0.000	0.000
356	A	363	VAL	0	-0.040	-0.022	34.806	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	364	ARG	1	0.895	0.965	32.636	-0.096	-0.096	0.000	0.000	0.000	0.000
358	A	365	MET	0	-0.018	0.002	29.568	0.006	0.006	0.000	0.000	0.000	0.000
359	A	366	SER	0	0.016	0.005	25.874	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	367	PHE	0	0.014	0.004	24.053	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	368	GLY	0	0.021	0.026	22.447	0.009	0.009	0.000	0.000	0.000	0.000
362	A	369	TRP	0	0.021	-0.009	16.085	0.035	0.035	0.000	0.000	0.000	0.000
363	A	370	GLY	0	0.109	0.049	18.398	0.053	0.053	0.000	0.000	0.000	0.000
364	A	371	THR	0	0.008	-0.026	17.998	0.077	0.077	0.000	0.000	0.000	0.000
365	A	372	ASN	0	-0.027	0.005	18.225	0.119	0.119	0.000	0.000	0.000	0.000
366	A	373	LEU	0	0.033	0.040	13.270	0.089	0.089	0.000	0.000	0.000	0.000
367	A	374	THR	0	-0.024	-0.011	13.564	0.251	0.251	0.000	0.000	0.000	0.000
368	A	375	ASN	0	-0.010	-0.024	13.841	0.143	0.143	0.000	0.000	0.000	0.000
369	A	376	ASP	-1	-0.785	-0.835	15.199	0.782	0.782	0.000	0.000	0.000	0.000
370	A	377	PHE	0	0.026	-0.015	9.818	0.092	0.092	0.000	0.000	0.000	0.000
371	A	378	ALA	0	-0.019	-0.005	15.144	-0.037	-0.037	0.000	0.000	0.000	0.000
372	A	379	GLY	0	0.032	0.018	17.756	-0.078	-0.078	0.000	0.000	0.000	0.000
373	A	380	CYS	0	-0.065	-0.001	12.857	-0.051	-0.051	0.000	0.000	0.000	0.000
374	A	381	ALA	0	0.039	0.022	14.118	0.091	0.091	0.000	0.000	0.000	0.000
375	A	382	PRO	0	-0.012	-0.011	14.502	-0.055	-0.055	0.000	0.000	0.000	0.000
376	A	383	LYS	1	1.013	0.987	17.368	-0.363	-0.363	0.000	0.000	0.000	0.000
377	A	384	THR	0	0.011	0.011	20.762	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	385	ILE	0	-0.038	-0.005	17.564	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	386	ALA	0	0.077	0.049	17.380	-0.022	-0.022	0.000	0.000	0.000	0.000
380	A	387	SER	0	-0.015	0.004	19.434	0.030	0.030	0.000	0.000	0.000	0.000
381	A	388	LEU	0	0.037	0.031	16.620	0.021	0.021	0.000	0.000	0.000	0.000
382	A	389	LYS	1	0.868	0.908	20.595	-0.395	-0.395	0.000	0.000	0.000	0.000
383	A	390	PRO	0	0.014	0.012	21.634	0.030	0.030	0.000	0.000	0.000	0.000
384	A	391	ILE	0	-0.014	-0.005	22.956	0.002	0.002	0.000	0.000	0.000	0.000
385	A	392	SER	0	0.053	0.041	24.328	0.015	0.015	0.000	0.000	0.000	0.000
386	A	393	ILE	0	-0.031	-0.017	23.123	-0.029	-0.029	0.000	0.000	0.000	0.000
387	A	394	VAL	0	-0.017	-0.015	25.785	0.022	0.022	0.000	0.000	0.000	0.000
388	A	395	CYS	0	0.043	0.015	27.434	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	396	LYS	1	0.855	0.935	29.158	-0.184	-0.184	0.000	0.000	0.000	0.000
390	A	397	VAL	0	0.056	0.032	32.043	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	398	SER	0	-0.046	-0.040	35.203	0.004	0.004	0.000	0.000	0.000	0.000
392	A	399	ASP	-1	-0.842	-0.891	37.942	0.066	0.066	0.000	0.000	0.000	0.000
393	A	400	ALA	0	0.069	0.018	39.658	0.002	0.002	0.000	0.000	0.000	0.000
394	A	401	ASN	0	0.000	-0.006	42.178	0.000	0.000	0.000	0.000	0.000	0.000
395	A	402	GLY	0	0.007	0.017	44.195	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	403	ARG	1	0.854	0.927	45.019	-0.053	-0.053	0.000	0.000	0.000	0.000
397	A	404	PRO	0	0.039	0.008	42.842	0.003	0.003	0.000	0.000	0.000	0.000
398	A	405	ALA	0	-0.010	0.011	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	406	VAL	0	-0.017	-0.018	40.432	0.005	0.005	0.000	0.000	0.000	0.000
400	A	407	LYS	1	0.789	0.892	34.259	-0.169	-0.169	0.000	0.000	0.000	0.000
401	A	408	LEU	0	-0.023	-0.006	39.490	0.003	0.003	0.000	0.000	0.000	0.000
402	A	409	SER	0	0.021	0.010	36.683	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	410	ASP	-1	-0.769	-0.863	37.904	0.138	0.138	0.000	0.000	0.000	0.000
404	A	411	ASN	0	-0.042	-0.023	38.238	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	412	PRO	0	0.115	0.058	39.820	0.006	0.006	0.000	0.000	0.000	0.000
406	A	413	GLN	0	-0.015	0.000	41.410	0.003	0.003	0.000	0.000	0.000	0.000
407	A	414	LYS	1	0.823	0.908	35.304	-0.188	-0.188	0.000	0.000	0.000	0.000
408	A	415	ALA	0	0.046	0.044	37.241	0.007	0.007	0.000	0.000	0.000	0.000
409	A	416	THR	0	-0.120	-0.069	35.195	0.011	0.011	0.000	0.000	0.000	0.000
410	A	417	GLY	0	0.099	0.046	38.248	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	418	ASP	-1	-0.852	-0.926	40.343	0.084	0.084	0.000	0.000	0.000	0.000
412	A	419	PRO	0	-0.003	-0.012	43.556	0.000	0.000	0.000	0.000	0.000	0.000
413	A	420	ALA	0	0.022	0.022	45.647	0.000	0.000	0.000	0.000	0.000	0.000
414	A	421	GLU	-1	-0.755	-0.845	45.643	0.071	0.071	0.000	0.000	0.000	0.000
415	A	422	VAL	0	-0.034	-0.022	42.635	0.001	0.001	0.000	0.000	0.000	0.000
416	A	423	GLU	-1	-0.899	-0.947	45.566	0.088	0.088	0.000	0.000	0.000	0.000
417	A	424	ARG	1	0.750	0.840	49.075	-0.070	-0.070	0.000	0.000	0.000	0.000
418	A	425	TYR	0	-0.007	-0.025	43.743	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	426	LEU	0	0.015	0.014	46.286	0.000	0.000	0.000	0.000	0.000	0.000
420	A	427	LYS	1	0.901	0.950	48.486	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	428	PHE	0	-0.074	-0.023	49.707	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	429	PHE	0	0.002	-0.009	46.285	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	430	GLY	0	-0.017	0.001	49.435	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	431	GLU	-1	-0.941	-0.986	46.345	0.112	0.112	0.000	0.000	0.000	0.000
425	A	432	GLU	-1	-0.808	-0.902	44.166	0.113	0.113	0.000	0.000	0.000	0.000
426	A	433	ASP	-1	-0.975	-0.976	46.897	0.098	0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)