FMO DATABASE

FMODB ID: QVQGY

Calculation Name: 4LQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LQL

Chain ID: A

ChEMBL ID:

UniProt ID: D9ILD9

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8947442.415785
FMO2-HF: Nuclear repulsion	8759817.929846
FMO2-HF: Total energy	-187624.485939
FMO2-MP2: Total energy	-188173.371604

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.
-1.721	0.191	0.045	-0.927	-1.03	0.004

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 : -0.006 / 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	LYS	1	0.921	0.960	3.850	-1.034	0.015	-0.008	-0.662	-0.379	0.002
4	A	4	MET	0	-0.025	0.009	5.001	0.198	0.198	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.083	-0.048	3.183	-0.178	0.620	0.054	-0.263	-0.589	0.002
6	A	6	ASP	-1	-0.834	-0.898	5.287	-0.529	-0.464	-0.001	-0.002	-0.062	0.000
7	A	7	TYR	0	-0.052	-0.044	8.521	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.817	0.916	10.185	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.031	0.022	12.719	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.041	-0.018	16.221	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.077	0.036	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.029	-0.029	21.858	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.063	0.041	25.632	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.034	-0.041	28.448	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.012	-0.041	31.581	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.067	0.025	35.043	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.001	0.000	38.051	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.081	-0.047	39.778	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.017	0.012	38.602	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.026	0.027	41.859	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.037	-0.029	39.262	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.967	-0.975	39.862	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.116	0.060	38.782	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.057	-0.021	34.737	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.092	0.047	33.905	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.834	-0.925	33.633	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.041	0.025	31.647	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.901	-0.972	29.509	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.752	0.870	28.714	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.888	-0.964	28.590	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.029	0.006	26.514	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.923	0.952	17.860	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.804	0.912	22.945	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.043	0.019	23.601	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.067	0.028	18.702	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.875	-0.926	18.591	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.037	-0.020	18.844	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.008	0.005	18.364	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.082	-0.045	14.669	0.025	0.025	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.787	0.905	13.830	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.017	-0.016	14.032	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.026	0.037	15.775	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.776	0.883	9.376	-0.228	-0.228	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.014	0.012	12.970	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.862	-0.918	9.374	0.201	0.201	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.021	-0.007	6.542	0.037	0.037	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.007	0.022	9.491	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.016	-0.015	12.478	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.935	-0.953	16.107	0.080	0.080	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.018	-0.015	18.000	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.911	0.960	21.146	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.062	-0.038	23.690	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.026	0.027	27.377	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.008	0.019	29.744	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.006	-0.001	31.694	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.029	0.041	35.432	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.154	0.040	35.273	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.910	-0.957	35.066	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.129	-0.048	32.379	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.046	0.024	30.384	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.006	0.008	30.118	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.779	0.904	28.790	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.057	0.025	23.232	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.029	0.030	25.836	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.938	0.988	26.182	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.810	-0.928	24.564	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.015	-0.007	21.560	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.006	0.001	21.511	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.056	-0.017	21.792	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.027	-0.026	16.408	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.871	-0.932	16.383	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.851	-0.912	12.391	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.120	-0.062	13.649	0.049	0.049	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.073	0.028	13.799	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.029	-0.012	15.717	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.089	-0.036	18.453	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.038	0.022	17.727	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.032	-0.018	22.003	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.038	0.029	25.786	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.060	0.003	28.238	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.012	-0.011	31.190	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.046	0.012	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.026	-0.024	36.505	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.003	0.033	34.670	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.014	0.009	36.603	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.079	0.016	36.537	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.799	0.903	37.176	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.049	-0.026	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.098	0.002	29.208	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.035	-0.004	33.644	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.917	0.933	34.545	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.013	-0.019	31.755	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.030	28.885	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.967	-0.956	30.952	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.031	-0.040	31.126	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.086	-0.019	24.148	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.017	-0.020	24.564	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.921	0.965	18.800	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.016	0.027	19.257	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.024	-0.014	21.513	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.020	0.031	20.281	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.072	-0.052	23.482	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.061	0.034	22.024	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.021	0.005	26.540	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.039	0.020	26.625	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.050	-0.031	29.566	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.067	0.020	29.904	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.038	-0.001	30.617	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.029	-0.002	30.513	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.056	-0.025	33.980	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.050	0.015	37.686	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.005	0.021	39.191	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.005	-0.029	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.937	-0.962	44.447	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.047	-0.033	43.164	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.052	-0.015	42.566	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.839	-0.933	44.874	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.010	-0.035	44.841	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.993	-0.972	44.837	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.001	-0.001	36.920	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.027	0.007	40.754	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.076	-0.027	41.659	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.012	-0.022	35.443	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.005	0.030	33.808	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.020	0.009	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.062	0.025	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.050	0.034	35.475	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.065	-0.047	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.036	-0.017	37.060	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.853	-0.925	32.259	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.997	0.993	34.033	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.831	-0.902	36.744	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.022	-0.012	28.817	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.052	0.011	33.791	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.049	-0.012	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	-0.011	34.065	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.011	0.016	29.572	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.049	0.021	32.743	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.869	0.947	35.466	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.025	-0.021	34.231	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.040	-0.011	34.257	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.003	0.005	28.232	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.015	-0.005	26.437	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.054	-0.020	26.756	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.107	0.070	23.438	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.091	-0.068	25.351	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.038	0.052	23.202	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.023	-0.026	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.060	0.013	28.281	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.021	-0.004	27.961	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.010	0.009	23.185	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.022	0.008	22.771	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.974	23.196	0.045	0.045	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.054	0.028	22.253	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.773	-0.868	22.098	0.054	0.054	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.009	0.012	22.755	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.058	-0.052	18.818	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.957	-0.989	18.549	0.091	0.091	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.051	-0.022	19.730	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.046	-0.051	17.965	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.020	0.006	15.639	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.772	-0.890	15.857	0.092	0.092	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.030	-0.020	17.372	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.039	-0.033	13.342	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.066	0.016	13.015	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.098	-0.020	13.930	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.049	-0.013	15.989	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.044	-0.026	10.198	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.057	0.037	13.411	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.017	-0.009	15.940	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.015	-0.025	15.061	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.821	-0.887	11.321	-0.265	-0.265	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.026	-0.004	15.538	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.038	-0.015	18.733	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.019	-0.013	15.729	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.109	-0.009	16.856	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.959	0.992	18.066	0.210	0.210	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.038	-0.019	20.187	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.056	0.039	22.779	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.721	0.848	24.835	0.041	0.041	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.020	0.007	24.145	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.053	0.030	29.500	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.858	-0.942	31.836	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.072	-0.021	33.370	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.020	0.005	34.819	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.922	0.945	36.706	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.938	-0.961	40.339	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.006	0.008	36.236	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.010	-0.009	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.007	-0.014	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.061	0.035	31.575	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.824	-0.898	31.983	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.031	-0.040	33.042	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.864	-0.918	33.374	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.966	0.993	30.685	0.034	0.034	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.070	0.029	30.234	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.003	0.001	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.018	0.004	27.823	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.003	0.023	26.320	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.090	-0.037	27.215	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.844	0.921	27.911	0.017	0.017	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.040	0.019	24.510	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.027	-0.007	23.142	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.014	-0.024	20.655	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.048	-0.013	22.557	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.062	-0.041	24.293	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.877	-0.939	26.122	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.092	-0.039	27.448	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.039	0.021	26.244	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.006	0.004	29.526	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.010	-0.041	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.024	-0.026	31.886	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.943	-0.984	29.564	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.020	0.024	25.152	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.014	0.013	28.678	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.113	-0.063	30.932	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.033	0.000	24.716	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.013	0.015	26.281	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.020	-0.020	27.734	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.074	-0.022	29.265	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.001	0.015	23.435	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.030	-0.018	25.466	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.815	-0.903	26.289	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.898	-0.961	26.407	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.854	-0.919	20.373	-0.087	-0.087	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.007	-0.001	22.763	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.892	-0.943	24.900	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.003	0.034	21.789	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.122	0.037	21.083	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.056	-0.045	22.036	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.775	0.862	23.746	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.990	-0.984	17.847	0.076	0.076	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.029	-0.011	16.585	0.023	0.023	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.768	-0.864	20.738	0.040	0.040	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.094	-0.030	21.283	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.064	-0.041	17.301	0.023	0.023	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.020	18.852	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.944	-0.954	24.234	0.045	0.045	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.047	-0.011	27.598	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.002	0.006	29.718	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.975	-0.993	33.402	0.019	0.019	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.031	-0.028	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.822	-0.920	29.819	0.024	0.024	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.033	-0.022	32.184	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.752	-0.861	32.257	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.120	-0.055	34.708	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.844	-0.918	36.741	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.739	0.842	38.466	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.025	-0.021	35.897	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.085	0.087	31.967	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.034	-0.022	32.304	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.030	-0.007	32.480	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.069	0.021	26.763	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.799	0.854	27.367	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.025	-0.007	29.332	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.040	0.053	25.961	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.021	-0.015	22.475	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.900	0.956	23.881	0.021	0.021	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.771	-0.908	25.114	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.076	-0.025	15.165	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.029	-0.017	18.458	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.056	0.013	20.864	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.031	-0.016	20.882	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.996	0.992	13.780	0.137	0.137	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.745	0.861	17.672	0.079	0.079	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.002	0.006	19.258	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.079	-0.035	18.074	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.945	-0.970	13.751	-0.437	-0.437	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.933	-0.970	16.204	-0.205	-0.205	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.117	-0.063	19.085	0.023	0.023	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.035	-0.015	17.684	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.022	-0.005	17.601	0.028	0.028	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.801	-0.890	15.337	-0.221	-0.221	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.029	-0.020	16.751	0.012	0.012	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.005	0.025	19.610	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.016	-0.021	23.169	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.872	-0.916	26.494	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.004	-0.007	28.915	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.129	0.058	32.510	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.162	-0.103	34.469	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.891	-0.914	34.825	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.071	0.047	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.914	-0.940	35.377	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.074	-0.041	36.119	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.064	-0.029	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.901	-0.963	32.340	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.059	0.017	31.410	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.021	0.007	30.299	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.024	0.016	25.816	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.051	0.014	26.115	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.020	0.019	21.978	0.006	0.006	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.005	-0.002	21.890	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.075	0.014	20.390	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.009	-0.034	19.891	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.078	-0.021	17.131	0.022	0.022	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.010	-0.009	16.235	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.040	0.017	15.433	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.000	0.013	13.502	0.020	0.020	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.920	-0.920	12.086	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.024	-0.020	11.480	-0.092	-0.092	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.054	-0.043	12.485	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.035	-0.013	15.492	0.033	0.033	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.023	0.002	18.294	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.004	-0.010	21.559	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.000	0.000	24.898	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.771	-0.889	27.938	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.022	-0.003	29.937	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.803	-0.925	27.733	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.034	0.005	26.657	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.790	0.896	25.716	0.013	0.013	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.030	-0.012	24.376	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.031	0.026	22.427	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.074	0.012	20.562	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.018	0.012	20.133	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.002	-0.007	18.432	0.010	0.010	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.922	0.984	12.220	0.267	0.267	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.026	-0.016	15.625	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.012	-0.004	15.855	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.835	0.925	12.820	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.093	-0.036	11.152	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.001	0.007	11.617	0.013	0.013	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.012	0.000	12.371	0.021	0.021	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.907	-0.957	6.068	0.617	0.617	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.081	-0.037	6.988	-0.079	-0.079	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.865	0.931	9.680	-0.199	-0.199	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.023	0.014	12.688	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.022	-0.006	15.475	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.006	-0.008	17.125	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.015	0.006	19.828	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.050	-0.011	22.447	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.797	-0.856	25.720	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.860	-0.956	29.382	0.018	0.018	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.004	0.007	31.738	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.079	-0.052	35.099	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.048	-0.010	37.015	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.910	-0.952	38.636	0.021	0.021	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.028	0.024	40.220	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.905	0.915	42.768	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.021	-0.010	43.847	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.022	-0.003	43.101	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	HIS	0	-0.084	-0.032	38.889	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.892	-0.937	39.919	0.019	0.019	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.009	0.004	34.880	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.031	-0.007	33.177	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.010	0.014	32.168	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.027	0.009	31.263	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.025	-0.012	28.139	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	HIS	0	-0.044	0.002	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	MET	0	0.019	0.021	29.718	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.016	-0.023	28.488	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.911	-0.957	24.134	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.032	-0.007	23.550	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.721	-0.891	17.421	0.058	0.058	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.038	0.034	17.816	0.009	0.009	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.056	-0.042	13.857	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.114	-0.061	16.698	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ALA	0	-0.014	-0.003	19.407	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.010	0.003	21.341	0.006	0.006	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.928	-0.948	22.040	0.100	0.100	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.843	0.903	18.101	-0.136	-0.136	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.061	0.048	23.871	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.805	0.886	23.934	-0.043	-0.043	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.027	0.024	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.745	-0.893	31.292	0.007	0.007	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.029	-0.022	33.382	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	HIS	0	0.020	0.088	34.619	0.003	0.003	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.148	-0.088	36.498	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.051	-0.044	33.682	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.031	-0.007	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.026	-0.038	34.784	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.046	0.032	36.659	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.075	-0.038	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.778	0.903	36.151	0.022	0.022	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.873	-0.942	35.617	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.814	-0.925	36.435	0.006	0.006	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.098	0.054	31.156	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.036	0.030	29.617	0.003	0.003	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.700	0.823	27.564	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.001	0.005	21.990	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.032	-0.017	25.906	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.029	-0.036	23.350	0.010	0.010	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.029	0.007	25.443	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.002	-0.010	24.928	0.007	0.007	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.051	0.038	21.871	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.875	-0.930	24.000	0.053	0.053	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.049	-0.026	24.769	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.761	0.837	24.276	-0.053	-0.053	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.045	0.028	23.187	0.010	0.010	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.049	-0.016	23.363	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.856	-0.926	24.140	0.026	0.026	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.010	0.001	23.613	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	392	THR	0	0.020	-0.004	25.920	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.005	0.005	26.074	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.005	-0.010	28.765	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	TYR	0	-0.004	-0.020	32.236	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.053	-0.025	34.545	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.894	-0.932	37.680	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.970	-0.977	38.616	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	GLY	0	-0.049	-0.016	35.141	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.060	-0.075	30.655	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.874	0.962	31.458	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	PHE	0	0.010	-0.002	24.401	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.026	-0.015	29.133	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.046	0.029	27.656	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	TYR	0	0.012	0.037	28.424	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	PRO	0	0.024	0.014	28.507	0.002	0.002	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.020	0.037	27.298	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ASP	-1	-0.835	-0.889	28.107	0.047	0.047	0.000	0.000	0.000	0.000
409	A	409	CYS	0	-0.046	-0.026	24.274	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.848	0.932	27.421	-0.051	-0.051	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.077	0.021	29.302	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.003	-0.003	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.930	-0.960	34.161	0.038	0.038	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.105	-0.074	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.838	-0.887	33.812	0.042	0.042	0.000	0.000	0.000	0.000
416	A	416	MET	0	-0.109	-0.084	34.827	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.020	0.019	35.515	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.918	0.946	36.825	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.056	-0.031	32.176	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.054	0.047	33.639	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.042	0.025	28.890	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.010	0.011	26.226	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.889	0.945	27.224	-0.028	-0.028	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.070	0.033	24.159	0.009	0.009	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.044	-0.011	27.840	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	426	TRP	0	0.018	0.001	28.523	0.006	0.006	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.001	-0.023	30.797	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.017	-0.027	32.946	0.002	0.002	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.767	-0.848	30.692	0.036	0.036	0.000	0.000	0.000	0.000
430	A	430	ILE	0	-0.105	-0.029	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.033	0.003	36.428	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	LEU	0	0.007	0.010	36.549	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.018	-0.030	38.457	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.913	-0.919	41.017	0.011	0.011	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.044	-0.013	37.188	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.091	0.027	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.744	0.854	38.089	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	438	GLN	0	0.003	-0.002	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	TRP	0	0.048	0.002	29.901	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	MET	0	-0.097	-0.033	37.235	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.823	0.909	39.822	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.037	-0.023	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.036	0.027	36.908	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.021	-0.018	33.381	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.005	0.008	33.523	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	HIS	0	0.059	0.034	32.807	0.002	0.002	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.768	0.897	27.973	0.008	0.008	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.023	-0.020	26.781	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	VAL	0	0.013	-0.010	20.844	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.005	0.006	22.954	0.003	0.003	0.000	0.000	0.000	0.000
451	A	451	THR	0	0.039	0.016	18.189	0.004	0.004	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.003	-0.002	20.000	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.035	-0.014	15.746	0.009	0.009	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.014	0.025	15.875	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	SER	0	-0.014	-0.034	18.800	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.846	-0.919	22.532	0.028	0.028	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.892	-0.934	23.600	0.041	0.041	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.042	-0.041	18.696	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.004	-0.005	20.883	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.838	-0.890	23.113	0.016	0.016	0.000	0.000	0.000	0.000
461	A	461	GLN	0	0.035	-0.009	21.948	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	462	LEU	0	0.021	0.027	18.616	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	463	ALA	0	0.081	0.035	22.266	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.719	0.853	25.526	-0.024	-0.024	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.051	-0.039	20.837	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	466	PHE	0	-0.002	0.012	20.411	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.797	0.901	26.136	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.005	-0.002	26.838	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.910	-0.943	30.028	0.005	0.005	0.000	0.000	0.000	0.000
470	A	470	PHE	0	0.020	-0.008	24.287	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	ILE	0	-0.025	-0.008	30.455	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.016	-0.018	28.250	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.023	-0.014	32.108	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.941	0.971	32.680	-0.027	-0.027	0.000	0.000	0.000	0.000

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