FMO DATABASE

FMODB ID: KGNL3

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8947323.528097
FMO2-HF: Nuclear repulsion	8759695.263317
FMO2-HF: Total energy	-187628.264781
FMO2-MP2: Total energy	-188176.750375

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.
-1.749	0.287	0.063	-1.042	-1.057	0.005

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 : -0.017 / q_NPA : -0.037

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	0.939	0.965	3.850	-0.777	0.332	-0.010	-0.713	-0.386	0.003
4	A	4	MET	0	-0.027	0.006	5.092	0.181	0.181	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.077	-0.046	3.305	-0.442	0.485	0.073	-0.329	-0.671	0.002
6	A	6	ASP	-1	-0.859	-0.912	5.427	-0.220	-0.220	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.054	-0.051	8.521	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.764	0.866	10.191	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.041	0.022	12.585	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.047	-0.022	16.225	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.074	0.033	19.660	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.031	-0.027	21.859	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.040	25.633	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.012	-0.029	28.448	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.008	-0.029	31.582	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.053	0.044	35.044	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.001	0.001	38.052	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.089	-0.047	39.779	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.009	-0.009	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.035	0.034	41.858	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.040	-0.029	39.271	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.969	-0.981	39.859	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.114	0.063	38.822	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.061	-0.021	35.166	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.096	0.049	33.901	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.831	-0.922	33.675	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.018	0.017	31.900	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.907	-0.968	29.485	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.769	0.867	28.708	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.876	-0.956	28.673	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.029	0.012	26.174	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.915	0.937	17.970	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.776	0.895	23.030	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.037	0.024	23.712	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.054	0.031	18.960	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.836	-0.890	18.682	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.037	-0.020	18.916	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	0.017	18.319	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.119	-0.084	14.729	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.782	0.890	13.908	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	-0.006	14.155	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.021	0.036	15.947	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.789	0.890	9.539	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.020	0.025	13.095	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.867	-0.929	9.370	0.095	0.095	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.011	-0.007	6.570	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.014	0.028	9.463	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.016	-0.014	12.473	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.835	-0.896	16.105	0.076	0.076	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.011	-0.004	17.998	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.810	0.893	20.483	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.045	-0.028	23.691	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.023	0.025	27.378	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.007	0.023	29.745	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.033	0.002	31.697	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.028	0.001	35.435	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.117	0.041	35.278	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.910	-0.930	35.074	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.048	-0.021	32.447	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.031	0.026	30.442	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.006	-0.006	30.126	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.781	0.905	28.926	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.067	0.030	23.273	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.017	0.024	25.851	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.934	0.990	26.193	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.823	-0.937	24.687	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.013	0.000	21.586	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.024	0.011	21.523	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.077	-0.029	22.362	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.068	-0.049	16.396	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.809	-0.902	16.343	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.778	-0.859	12.670	0.134	0.134	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.104	-0.048	13.660	0.043	0.043	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.041	0.017	13.638	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.034	-0.004	15.729	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.083	-0.035	18.462	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.026	0.016	17.724	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.014	-0.006	22.006	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.028	0.026	25.789	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.046	-0.002	28.238	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.028	-0.001	31.137	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.022	-0.002	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.042	-0.007	36.503	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.053	0.005	34.708	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.028	0.019	36.607	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.081	0.039	36.513	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.780	0.888	37.183	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.025	-0.025	36.309	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.080	-0.008	28.862	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.038	-0.001	33.653	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.898	0.921	34.556	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.010	-0.013	31.774	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.035	28.764	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.965	-0.958	30.963	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.025	-0.033	31.142	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.065	-0.010	24.054	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.023	-0.023	24.596	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.893	0.960	18.550	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.030	0.035	19.009	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.021	-0.018	21.522	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.030	0.035	20.298	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.075	-0.054	23.486	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.055	0.032	22.031	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.018	0.006	26.539	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.031	0.015	26.505	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.046	-0.030	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.075	0.023	30.006	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.020	0.010	30.712	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.032	0.000	30.478	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.050	-0.022	34.073	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.049	0.017	37.777	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.000	0.015	39.282	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.001	-0.025	41.932	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.923	-0.934	44.312	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.058	-0.059	43.454	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.051	-0.015	42.639	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.843	-0.925	44.957	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.002	-0.033	44.938	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.987	-0.971	45.033	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.014	-0.012	37.891	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.022	0.003	40.851	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.087	-0.035	41.655	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.008	-0.029	35.405	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.013	0.041	34.329	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.027	-0.004	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.062	0.031	33.423	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.055	0.038	35.474	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.049	-0.028	37.199	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.021	-0.011	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.857	-0.935	32.197	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.965	0.982	34.034	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.835	-0.917	36.746	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.016	-0.007	29.108	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.051	0.013	33.800	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.036	-0.004	34.801	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.005	-0.012	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.010	0.010	29.592	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.051	0.023	32.751	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.864	0.941	35.475	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.027	-0.023	34.371	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.040	-0.009	34.172	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.004	0.007	28.308	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.018	-0.005	26.411	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.047	-0.017	26.725	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.101	0.070	23.411	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.094	-0.059	25.348	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.038	0.043	23.220	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.014	-0.020	26.642	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.054	0.012	28.277	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.027	-0.005	27.691	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.002	-0.013	23.519	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.012	0.006	22.869	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.968	23.281	0.021	0.021	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.040	0.024	22.338	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.754	-0.864	22.193	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.015	0.009	22.858	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.032	-0.044	19.014	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.968	-0.997	18.599	0.043	0.043	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.061	-0.031	19.734	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.055	-0.051	18.081	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.008	0.009	15.444	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.767	-0.879	15.857	0.053	0.053	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.021	-0.015	17.377	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.046	-0.031	13.329	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.046	-0.036	12.536	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.024	0.003	13.936	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.046	-0.018	15.973	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.041	-0.023	10.177	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.054	0.034	13.427	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.014	-0.018	15.955	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.001	-0.014	15.102	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.819	-0.887	11.372	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.033	0.014	15.558	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.026	-0.015	18.753	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.029	-0.015	15.984	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.071	0.006	17.048	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.953	0.995	18.340	0.138	0.138	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.029	-0.012	20.204	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.046	0.041	22.843	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.729	0.850	24.836	0.031	0.031	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	0.016	24.013	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.044	0.020	29.503	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.871	-0.934	31.836	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.048	-0.028	33.416	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.036	-0.008	34.895	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.931	0.950	36.787	0.013	0.013	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.942	-0.969	40.422	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.008	0.014	36.220	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.019	-0.011	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.014	-0.006	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.034	0.032	31.694	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.785	-0.862	32.072	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.001	-0.028	33.136	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.838	-0.920	33.469	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.894	0.954	30.782	0.024	0.024	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.071	0.026	30.265	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.018	0.000	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.007	-0.001	27.851	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.009	0.009	26.164	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.099	-0.039	27.236	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.835	0.918	27.930	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.047	0.019	24.498	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.030	-0.008	23.161	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.014	-0.020	20.683	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.041	-0.020	22.646	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.064	-0.036	24.333	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.834	-0.908	26.050	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.080	-0.027	27.524	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.035	0.023	26.190	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.006	0.004	29.580	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.018	-0.024	31.229	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.036	-0.028	31.884	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.953	-0.984	29.636	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.022	0.026	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.018	0.014	28.674	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.112	-0.064	30.926	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.041	-0.014	24.712	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.029	0.024	26.414	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.012	-0.014	27.729	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.073	-0.020	29.254	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.001	0.012	23.286	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.028	-0.015	25.394	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.793	-0.903	26.281	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.932	-0.968	26.131	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.829	-0.906	20.451	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.018	0.001	22.760	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.897	-0.964	24.900	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.001	0.030	21.854	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.128	0.040	20.956	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.043	-0.045	22.038	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.742	0.854	23.758	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.985	-0.982	17.867	0.061	0.061	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.047	-0.019	16.596	0.018	0.018	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.786	-0.870	20.762	0.026	0.026	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.099	-0.037	21.412	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.066	-0.042	17.434	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.006	-0.016	18.811	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.949	-0.959	24.440	0.029	0.029	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.038	-0.010	27.845	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.003	0.007	29.849	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.975	-0.997	33.536	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.024	-0.019	35.621	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.786	-0.893	29.804	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.034	-0.021	32.194	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.741	-0.853	32.149	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.121	-0.057	34.716	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.820	-0.899	36.870	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.714	0.826	38.475	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.031	-0.019	35.736	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.088	0.089	32.027	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.039	-0.026	32.311	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.067	-0.034	32.536	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.068	0.018	26.872	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.806	0.863	27.373	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.023	-0.007	29.335	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.070	0.055	25.979	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.027	-0.015	22.332	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.822	0.890	23.882	0.016	0.016	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.787	-0.915	25.120	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.041	-0.015	15.273	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.004	-0.007	18.545	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.052	0.013	20.862	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.039	-0.018	20.778	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.880	0.927	13.066	0.112	0.112	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.752	0.863	17.666	0.060	0.060	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.000	0.009	19.250	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.082	-0.036	18.186	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.941	-0.969	13.513	-0.362	-0.362	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.926	-0.965	16.232	-0.153	-0.153	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.140	-0.076	19.105	0.024	0.024	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.018	-0.006	17.748	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.020	-0.040	17.648	0.020	0.020	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.781	-0.879	14.960	-0.193	-0.193	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.017	-0.011	16.751	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.014	0.018	19.630	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.011	-0.014	23.184	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.871	-0.921	26.574	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.006	-0.005	28.939	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.123	0.058	32.586	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.153	-0.099	34.537	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.898	-0.939	34.955	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.070	0.061	33.678	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.901	-0.908	35.381	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.020	-0.026	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.066	-0.033	29.641	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.850	-0.898	32.150	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.026	0.011	30.974	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.009	0.015	30.444	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.046	0.027	25.723	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.039	0.003	26.103	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.015	0.001	22.277	0.004	0.004	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.022	0.007	21.903	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.056	0.016	20.400	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	GLN	0	0.002	-0.022	19.978	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.076	-0.021	17.356	0.014	0.014	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.018	0.002	16.017	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.042	0.021	15.499	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.006	0.012	13.421	0.010	0.010	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.882	-0.917	12.071	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.006	-0.013	11.554	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.038	-0.029	12.557	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.031	-0.012	15.570	0.026	0.026	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.010	-0.006	18.377	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.003	-0.008	21.638	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.024	0.005	24.980	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.758	-0.871	28.014	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.023	-0.006	30.002	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.782	-0.895	28.030	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.054	0.006	26.743	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.799	0.916	25.806	0.010	0.010	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.022	-0.021	24.475	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.016	0.022	22.513	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.072	0.013	20.638	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.018	0.014	20.224	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.005	-0.012	18.461	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.809	0.899	12.038	0.228	0.228	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.029	-0.012	15.713	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.008	-0.002	15.943	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.844	0.917	12.798	0.013	0.013	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.080	-0.036	11.190	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.001	0.004	11.701	0.014	0.014	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.003	0.006	12.453	0.017	0.017	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.865	-0.954	6.088	0.293	0.293	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.096	-0.043	6.858	-0.054	-0.054	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.864	0.922	9.707	-0.100	-0.100	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.021	0.021	12.737	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.009	0.018	15.523	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.009	-0.001	17.188	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.012	0.012	19.893	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.039	-0.013	22.519	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.801	-0.872	25.788	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.877	-0.958	29.451	0.007	0.007	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.023	-0.026	31.764	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.078	-0.051	35.161	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.044	-0.010	37.069	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.901	-0.950	38.704	0.011	0.011	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.026	0.029	40.270	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.899	0.918	42.819	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.013	-0.014	43.891	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.022	-0.002	43.140	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	HIS	0	-0.097	-0.043	39.296	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.880	-0.932	39.965	0.010	0.010	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.003	0.005	34.989	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.026	-0.008	33.040	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	MET	0	0.000	0.021	32.224	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.028	0.009	31.330	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.009	0.005	28.177	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	HIS	0	0.002	0.003	27.780	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.015	-0.003	29.780	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.030	-0.019	28.500	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.877	-0.945	24.228	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.008	-0.005	23.520	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.763	-0.886	17.623	0.020	0.020	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.060	0.042	18.022	0.007	0.007	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.057	-0.040	13.813	0.017	0.017	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.099	-0.058	16.739	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ALA	0	-0.015	-0.001	19.443	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.021	-0.016	21.359	0.005	0.005	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.905	-0.929	22.267	0.063	0.063	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.884	0.924	18.004	-0.090	-0.090	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.043	0.043	23.894	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.778	0.873	24.316	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.030	0.026	28.342	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.713	-0.867	31.324	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	VAL	0	-0.057	-0.020	33.398	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	HIS	0	0.050	0.027	34.064	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.116	-0.050	36.543	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.017	-0.004	34.079	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.012	-0.004	38.043	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.034	-0.033	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.049	0.033	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.075	-0.038	37.841	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.754	0.855	36.754	0.016	0.016	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.883	-0.942	35.800	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.847	-0.949	36.446	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.008	0.013	30.955	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.049	0.043	29.510	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.751	0.853	27.591	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.007	0.008	21.872	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.040	-0.024	25.943	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.026	-0.033	23.305	0.007	0.007	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.035	0.010	25.483	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.028	-0.021	24.953	0.005	0.005	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.043	0.031	21.868	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.868	-0.928	24.029	0.030	0.030	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.057	-0.025	24.796	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.762	0.838	24.310	-0.028	-0.028	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.046	0.032	23.227	0.005	0.005	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.051	-0.017	23.419	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.853	-0.922	24.204	0.011	0.011	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.001	0.010	23.575	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	THR	0	0.009	-0.024	25.998	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	LEU	0	0.005	0.017	26.331	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.023	-0.024	28.852	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	TYR	0	0.018	-0.010	32.325	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.047	-0.025	34.636	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.901	-0.943	37.770	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.982	-0.971	38.336	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	GLY	0	-0.039	-0.015	35.158	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.059	-0.078	30.601	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.859	0.956	31.502	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	PHE	0	-0.001	-0.004	24.555	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.036	-0.022	29.196	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.057	0.036	27.722	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	TYR	0	0.033	0.037	28.496	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	PRO	0	0.035	0.014	28.559	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.030	0.024	27.197	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ASP	-1	-0.841	-0.905	28.155	0.026	0.026	0.000	0.000	0.000	0.000
409	A	409	CYS	0	-0.051	-0.019	24.319	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.849	0.918	27.456	-0.028	-0.028	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.083	0.029	29.337	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.010	-0.004	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.931	-0.961	34.193	0.021	0.021	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.106	-0.071	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.839	-0.896	34.148	0.024	0.024	0.000	0.000	0.000	0.000
416	A	416	MET	0	-0.103	-0.076	34.819	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	417	PRO	0	0.016	0.013	35.544	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.920	0.951	36.855	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.047	-0.024	32.415	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.055	0.045	33.687	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.015	0.012	28.949	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.019	0.017	26.283	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.864	0.939	27.271	-0.015	-0.015	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.087	0.041	23.892	0.006	0.006	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.036	-0.014	27.885	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	426	TRP	0	-0.058	-0.031	28.736	0.003	0.003	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.004	-0.022	30.845	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.008	-0.017	32.919	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.717	-0.810	30.955	0.019	0.019	0.000	0.000	0.000	0.000
430	A	430	ILE	0	-0.104	-0.043	33.883	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.024	-0.005	36.476	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.001	0.008	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.013	-0.031	38.515	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.892	-0.905	41.081	0.006	0.006	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.045	0.011	37.266	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ALA	0	0.086	0.030	37.183	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.746	0.845	38.157	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	438	GLN	0	0.014	0.003	38.722	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	439	TRP	0	0.070	0.022	29.852	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	MET	0	-0.093	-0.031	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.813	0.905	39.902	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.046	-0.029	36.681	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.028	0.026	36.990	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.028	-0.023	33.462	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.018	-0.001	33.572	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	HIS	0	0.066	0.037	32.885	0.001	0.001	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.751	0.884	27.967	0.011	0.011	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.001	-0.020	27.056	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	VAL	0	0.032	0.003	20.670	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.016	0.007	22.765	0.003	0.003	0.000	0.000	0.000	0.000
451	A	451	THR	0	0.043	-0.009	18.353	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.005	-0.006	19.818	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.040	-0.022	15.882	0.005	0.005	0.000	0.000	0.000	0.000
454	A	454	LEU	0	0.020	0.027	15.818	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	SER	0	0.011	-0.016	18.856	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.853	-0.921	22.587	0.016	0.016	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.910	-0.937	23.510	0.024	0.024	0.000	0.000	0.000	0.000
458	A	458	GLN	0	-0.041	-0.040	18.832	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.013	-0.009	20.740	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.814	-0.880	23.184	0.013	0.013	0.000	0.000	0.000	0.000
461	A	461	GLN	0	0.032	-0.013	22.376	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	LEU	0	0.024	0.032	18.714	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	ALA	0	0.087	0.039	22.277	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.704	0.839	25.539	-0.019	-0.019	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.050	-0.041	20.909	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	PHE	0	0.014	0.028	20.501	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.790	0.901	26.151	-0.009	-0.009	0.000	0.000	0.000	0.000
468	A	468	VAL	0	-0.008	-0.007	26.870	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.879	-0.933	30.043	0.003	0.003	0.000	0.000	0.000	0.000
470	A	470	PHE	0	0.039	0.008	24.442	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	ILE	0	-0.045	-0.020	30.534	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.011	-0.020	28.173	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.027	-0.015	32.178	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.896	0.935	33.176	-0.014	-0.014	0.000	0.000	0.000	0.000

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