FMO DATABASE

FMODB ID: V5YK1

Calculation Name: 4UPK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UPK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LKJ1

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	506
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10607926.149131
FMO2-HF: Nuclear repulsion	10407568.528708
FMO2-HF: Total energy	-200357.620423
FMO2-MP2: Total energy	-200940.742099

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-24.236	-20.507	7.844	-5.487	-6.084	-0.043

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.009

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	6	ASN	0	0.019	0.035	3.491	-0.450	2.208	0.009	-1.312	-1.355	0.001
4	A	7	VAL	0	-0.008	-0.004	5.284	0.205	0.214	-0.001	-0.002	-0.006	0.000
5	A	8	LEU	0	0.027	0.019	9.125	0.391	0.391	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.006	-0.007	11.637	0.047	0.047	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.024	0.019	15.196	0.129	0.129	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.051	-0.020	18.091	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.042	0.021	21.691	0.028	0.028	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.786	-0.912	24.781	-0.408	-0.408	0.000	0.000	0.000	0.000
11	A	14	GLN	0	-0.026	-0.005	27.997	0.015	0.015	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.021	0.037	26.385	0.025	0.025	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.772	0.845	29.646	0.285	0.285	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.007	-0.005	29.587	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.785	-0.889	30.650	-0.349	-0.349	0.000	0.000	0.000	0.000
16	A	19	CYS	0	0.007	0.017	31.242	0.019	0.019	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.007	0.012	25.177	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	TRP	0	-0.003	-0.028	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.030	0.014	31.412	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.009	-0.001	35.001	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.008	0.005	35.564	0.017	0.017	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.036	0.003	32.699	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.939	-0.967	34.119	-0.296	-0.296	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.045	-0.031	36.468	0.021	0.021	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.029	-0.008	31.997	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.915	-0.945	31.202	-0.336	-0.336	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.016	-0.003	26.996	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.030	0.015	26.596	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.001	0.006	21.356	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.019	-0.013	21.134	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.822	0.906	22.766	0.361	0.361	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.010	0.006	22.079	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.001	-0.005	16.017	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.025	-0.024	19.400	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.055	-0.034	21.970	0.035	0.035	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.803	-0.867	16.032	-1.211	-1.211	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.012	-0.008	16.250	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.001	0.017	17.243	0.118	0.118	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.005	-0.004	19.634	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.011	-0.026	19.666	0.044	0.044	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.899	0.963	24.901	0.504	0.504	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.895	0.950	28.662	0.387	0.387	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.056	0.047	24.960	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.010	-0.030	28.681	0.026	0.026	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.010	-0.003	29.039	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.007	-0.001	29.479	0.034	0.034	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.050	-0.030	31.358	0.032	0.032	0.000	0.000	0.000	0.000
48	A	51	ASN	0	0.011	0.025	32.404	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.018	0.017	34.607	0.012	0.012	0.000	0.000	0.000	0.000
50	A	53	CYS	0	-0.008	-0.004	30.486	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.081	0.058	29.999	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.027	0.014	30.127	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.017	-0.026	29.127	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.761	0.856	24.185	0.456	0.456	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.036	0.018	25.467	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.036	-0.023	26.559	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.038	-0.010	22.120	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.054	-0.030	20.345	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.033	-0.052	22.069	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.051	0.035	23.997	0.005	0.005	0.000	0.000	0.000	0.000
61	A	64	GLN	0	0.012	0.005	24.636	0.049	0.049	0.000	0.000	0.000	0.000
62	A	65	TYR	0	0.001	-0.034	28.462	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.070	0.042	31.895	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	MET	0	-0.102	-0.044	34.085	0.029	0.029	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.088	-0.063	32.084	0.040	0.040	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.021	0.006	29.708	0.031	0.031	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.824	0.907	31.856	0.278	0.278	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.004	0.003	32.283	0.015	0.015	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.001	-0.024	34.165	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.821	0.907	36.919	0.220	0.220	0.000	0.000	0.000	0.000
71	A	74	ASN	0	0.024	0.000	34.622	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.058	0.033	35.275	0.015	0.015	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.076	-0.021	36.422	0.016	0.016	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.036	-0.016	34.609	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.028	0.031	27.519	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.895	0.943	31.405	0.287	0.287	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.058	0.025	28.718	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.891	-0.931	27.969	-0.295	-0.295	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.019	-0.020	26.540	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.034	-0.011	23.399	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.035	0.004	21.021	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.038	0.005	15.423	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.005	0.011	16.454	-0.109	-0.109	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.030	-0.051	16.905	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.824	-0.876	17.554	-0.581	-0.581	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.030	0.020	9.954	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.840	0.922	12.742	0.492	0.492	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.773	0.873	14.778	0.610	0.610	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.014	0.020	11.066	0.079	0.079	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.023	-0.005	10.201	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.030	-0.035	5.949	0.377	0.377	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.020	-0.017	10.368	0.247	0.247	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.030	-0.018	12.053	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.001	0.014	11.665	0.170	0.170	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.043	-0.023	15.001	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.004	0.000	14.692	0.067	0.067	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.093	0.025	19.741	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.065	-0.026	23.222	0.035	0.035	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.005	-0.025	22.216	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.838	-0.902	25.245	-0.404	-0.404	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.010	0.000	26.683	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.045	0.022	29.026	0.024	0.024	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.022	0.013	27.689	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.702	-0.828	31.959	-0.226	-0.226	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.027	-0.008	33.982	0.008	0.008	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.724	0.842	33.741	0.241	0.241	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.063	-0.030	32.071	0.007	0.007	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.010	0.005	28.610	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.823	-0.914	35.081	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.000	0.001	38.297	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.028	-0.013	40.610	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.834	-0.911	33.826	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.009	-0.025	33.481	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.007	0.002	31.580	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.073	-0.026	32.909	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.815	0.898	35.739	0.163	0.163	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.013	-0.015	32.455	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.045	0.016	33.285	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.814	-0.910	30.238	-0.299	-0.299	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.033	-0.008	27.796	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.016	0.010	23.641	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.014	0.001	22.966	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.899	0.931	22.894	0.316	0.316	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.050	0.026	20.262	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.018	0.006	16.622	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.019	-0.006	16.799	0.053	0.053	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.822	-0.910	18.306	-0.402	-0.402	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.011	0.014	16.337	0.048	0.048	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.050	-0.042	19.829	0.040	0.040	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.747	-0.865	22.449	-0.320	-0.320	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.048	-0.026	24.609	0.027	0.027	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.885	0.921	26.708	0.288	0.288	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.019	0.037	29.043	0.013	0.013	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.893	-0.943	31.979	-0.231	-0.231	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.120	-0.041	31.028	0.014	0.014	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.011	-0.011	29.436	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.004	-0.006	30.484	0.017	0.017	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.010	0.011	26.734	0.021	0.021	0.000	0.000	0.000	0.000
139	A	142	TRP	0	0.007	-0.003	29.012	0.011	0.011	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.000	-0.016	30.335	0.028	0.028	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.029	-0.032	31.729	0.019	0.019	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.065	-0.032	29.708	0.018	0.018	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.001	-0.002	32.047	0.015	0.015	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.899	0.961	35.018	0.145	0.145	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.029	-0.014	33.021	0.016	0.016	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.796	0.890	31.936	0.153	0.153	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.013	0.002	36.403	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.112	-0.079	35.435	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.018	-0.013	40.082	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.028	-0.003	37.013	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.921	-0.951	42.698	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.907	-0.954	42.855	-0.149	-0.149	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.009	-0.014	33.622	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.034	0.011	39.334	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	158	GLN	0	-0.028	-0.033	41.564	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.029	-0.011	35.931	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.041	-0.036	34.015	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.027	-0.002	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.060	-0.024	42.013	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.829	0.918	40.665	0.153	0.153	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.006	0.004	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.775	-0.858	48.563	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.051	-0.040	50.844	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.893	-0.921	52.620	-0.096	-0.096	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.009	-0.002	52.815	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.054	-0.045	52.922	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.007	-0.008	49.872	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.856	0.901	46.682	0.130	0.130	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.002	0.000	45.243	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.009	0.006	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.043	0.032	42.983	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.068	-0.031	40.055	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.055	0.016	37.077	0.008	0.008	0.000	0.000	0.000	0.000
174	A	177	MET	0	0.023	0.037	38.017	0.011	0.011	0.000	0.000	0.000	0.000
175	A	178	TYR	0	0.007	0.003	33.707	0.011	0.011	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.834	0.889	34.905	0.149	0.149	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.041	0.009	31.860	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.808	-0.894	29.271	-0.189	-0.189	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.797	-0.853	29.353	-0.171	-0.171	0.000	0.000	0.000	0.000
180	A	183	SER	0	0.016	-0.010	29.672	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.778	-0.864	28.940	-0.319	-0.319	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.014	-0.018	25.573	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.017	0.007	24.687	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.033	0.008	24.490	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.022	0.004	21.738	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.017	-0.008	19.738	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.831	-0.893	19.853	-0.310	-0.310	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.029	-0.013	20.797	0.028	0.028	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.028	0.017	12.951	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.012	-0.018	15.786	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.056	-0.015	16.922	0.047	0.047	0.000	0.000	0.000	0.000
192	A	195	ASN	0	-0.066	-0.047	16.030	0.084	0.084	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.014	-0.007	11.570	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	197	PRO	0	0.009	-0.001	11.001	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.043	-0.013	11.593	0.144	0.144	0.000	0.000	0.000	0.000
196	A	199	TRP	0	0.001	-0.001	8.540	0.087	0.087	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.015	0.003	6.902	-0.140	-0.140	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.011	0.004	5.416	0.319	0.319	0.000	0.000	0.000	0.000
199	A	202	GLN	0	-0.077	-0.035	4.325	1.368	1.574	-0.001	-0.014	-0.191	0.000
200	A	203	ASN	0	0.064	0.034	1.948	-6.991	-8.824	7.505	-2.748	-2.924	-0.032
201	A	204	TRP	0	-0.003	0.007	3.952	0.605	0.816	0.002	-0.055	-0.157	0.000
202	A	205	PHE	0	-0.018	-0.024	7.314	-0.590	-0.590	0.000	0.000	0.000	0.000
203	A	206	ALA	0	-0.006	0.011	10.142	0.326	0.326	0.000	0.000	0.000	0.000
204	A	207	HIS	1	0.826	0.906	12.633	0.823	0.823	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.027	0.019	16.080	0.091	0.091	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.002	-0.005	18.442	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	210	TYR	0	0.036	0.004	20.061	0.026	0.026	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.029	0.023	24.488	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.792	0.887	27.586	0.326	0.326	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.025	0.018	27.812	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	214	HIS	1	0.874	0.912	31.284	0.332	0.332	0.000	0.000	0.000	0.000
212	A	215	PRO	0	0.003	0.022	33.546	0.008	0.008	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.026	0.019	35.527	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.047	-0.025	36.061	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.018	0.029	37.134	0.012	0.012	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.042	0.018	35.009	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.003	0.023	32.742	0.019	0.019	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.016	0.014	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.039	-0.030	34.701	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.033	-0.009	29.592	0.009	0.009	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.046	-0.019	35.868	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.015	-0.014	38.971	0.007	0.007	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.093	-0.014	33.706	0.003	0.003	0.000	0.000	0.000	0.000
224	A	227	TYR	0	0.001	-0.001	33.358	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.787	-0.893	40.178	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.043	0.013	43.885	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.033	-0.016	45.357	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.802	0.883	44.741	0.165	0.165	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.029	0.046	39.710	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	233	PRO	0	-0.003	0.015	41.368	0.011	0.011	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.031	0.013	43.737	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	PRO	0	-0.023	-0.019	44.132	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.024	0.011	43.541	0.009	0.009	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.784	0.852	45.431	0.167	0.167	0.000	0.000	0.000	0.000
235	A	238	LEU	0	0.011	0.020	48.442	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.027	-0.020	51.920	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.017	0.015	54.667	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.854	0.903	49.301	0.162	0.162	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.882	-0.945	53.471	-0.140	-0.140	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.798	-0.886	54.428	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.732	-0.864	49.305	-0.194	-0.194	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.137	-0.075	51.635	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.016	-0.002	53.714	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.856	-0.909	51.105	-0.168	-0.168	0.000	0.000	0.000	0.000
245	A	248	HIS	0	-0.022	-0.031	50.316	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.058	0.032	51.934	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	250	PHE	0	0.014	0.012	43.719	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	PHE	0	0.019	-0.011	45.364	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.038	0.036	49.433	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.024	-0.023	49.195	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	254	ALA	0	0.002	0.009	45.156	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.064	-0.043	45.994	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.782	0.875	48.070	0.156	0.156	0.000	0.000	0.000	0.000
254	A	257	TYR	0	0.012	0.020	40.883	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.063	-0.037	42.591	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.015	0.003	44.756	0.004	0.004	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.061	0.008	44.573	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.042	0.034	44.994	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	SER	0	-0.013	0.002	43.310	0.004	0.004	0.000	0.000	0.000	0.000
260	A	263	PHE	0	-0.014	-0.023	37.990	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	264	VAL	0	-0.017	0.007	40.410	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.035	0.008	40.771	0.004	0.004	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.034	0.009	44.005	0.001	0.001	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.055	-0.024	45.618	0.006	0.006	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.019	0.012	48.997	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	269	ASP	-1	-0.911	-0.958	50.624	-0.124	-0.124	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.061	-0.031	46.959	0.002	0.002	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.853	-0.936	50.700	-0.135	-0.135	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.047	-0.003	49.734	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	273	THR	0	0.001	-0.014	50.704	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.749	-0.858	49.499	-0.171	-0.171	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.948	-0.963	48.447	-0.146	-0.146	0.000	0.000	0.000	0.000
273	A	276	THR	0	0.018	0.016	47.411	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.017	-0.009	44.778	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	278	GLN	0	-0.004	-0.021	43.824	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	279	THR	0	-0.021	-0.021	43.190	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.020	-0.001	41.381	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.788	0.880	39.469	0.219	0.219	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.021	0.011	38.386	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.007	-0.003	37.347	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	284	TYR	0	-0.028	-0.039	32.984	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.026	0.000	33.684	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.026	0.015	33.162	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.034	-0.026	31.670	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.005	0.009	29.315	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	289	THR	0	0.031	0.012	28.211	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.862	-0.893	28.334	-0.310	-0.310	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.016	-0.008	24.179	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.791	-0.888	23.913	-0.565	-0.565	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.032	-0.037	23.523	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	294	HIS	0	0.015	0.005	22.959	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.029	0.017	18.765	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.043	0.004	18.712	-0.078	-0.078	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.763	0.866	19.107	0.341	0.341	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.009	0.007	14.469	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	299	ILE	0	-0.027	-0.018	14.314	-0.129	-0.129	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.004	0.006	14.658	-0.068	-0.068	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.095	0.049	10.814	0.083	0.083	0.000	0.000	0.000	0.000
299	A	302	LEU	0	-0.023	0.008	8.707	0.018	0.018	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.822	0.922	10.496	1.012	1.012	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.951	-0.976	12.963	-0.280	-0.280	0.000	0.000	0.000	0.000
302	A	305	THR	0	-0.073	-0.053	9.555	0.066	0.066	0.000	0.000	0.000	0.000
303	A	306	GLY	0	-0.002	0.002	9.062	0.246	0.246	0.000	0.000	0.000	0.000
304	A	307	GLN	0	0.028	0.004	5.582	-0.513	-0.513	0.000	0.000	0.000	0.000
305	A	308	TYR	0	-0.103	-0.063	6.657	-1.119	-1.119	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.806	-0.906	8.210	-2.101	-2.101	0.000	0.000	0.000	0.000
307	A	310	ASP	-1	-0.922	-0.943	3.037	-15.232	-12.708	0.331	-1.332	-1.522	-0.012
308	A	311	THR	0	-0.055	-0.062	4.515	-1.879	-1.925	-0.001	-0.024	0.071	0.000
309	A	312	LEU	0	-0.041	0.003	7.012	0.746	0.746	0.000	0.000	0.000	0.000
310	A	313	ILE	0	-0.016	-0.009	10.075	0.225	0.225	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.011	-0.005	12.690	0.144	0.144	0.000	0.000	0.000	0.000
312	A	315	VAL	0	0.025	0.007	15.954	0.047	0.047	0.000	0.000	0.000	0.000
313	A	316	THR	0	-0.030	-0.031	18.963	0.040	0.040	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.024	0.013	22.384	0.011	0.011	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.800	-0.873	25.594	-0.509	-0.509	0.000	0.000	0.000	0.000
316	A	319	HIS	1	0.777	0.881	26.965	0.435	0.435	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.050	0.033	30.538	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.748	-0.881	32.918	-0.279	-0.279	0.000	0.000	0.000	0.000
319	A	322	MET	0	-0.009	0.022	35.987	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	323	LEU	0	-0.022	-0.015	36.952	0.006	0.006	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.046	0.032	40.123	0.007	0.007	0.000	0.000	0.000	0.000
322	A	325	ASP	-1	-0.802	-0.887	40.784	-0.245	-0.245	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.772	0.850	43.801	0.206	0.206	0.000	0.000	0.000	0.000
324	A	327	HIS	0	-0.043	-0.016	46.333	0.003	0.003	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.053	-0.035	43.824	0.003	0.003	0.000	0.000	0.000	0.000
326	A	329	TRP	0	0.038	0.010	40.340	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.001	0.003	37.975	0.004	0.004	0.000	0.000	0.000	0.000
328	A	331	LYS	1	0.827	0.884	33.538	0.330	0.330	0.000	0.000	0.000	0.000
329	A	332	MET	0	-0.023	0.015	37.762	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	333	THR	0	0.046	0.001	39.984	0.017	0.017	0.000	0.000	0.000	0.000
331	A	334	VAL	0	0.009	0.001	40.144	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	335	TYR	0	0.049	0.038	41.098	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	336	ASP	-1	-0.724	-0.854	37.102	-0.339	-0.339	0.000	0.000	0.000	0.000
334	A	337	ALA	0	-0.010	0.009	35.931	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.024	0.014	35.640	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	339	TYR	0	-0.086	-0.072	33.005	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	340	HIS	0	-0.024	-0.004	31.498	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	341	THR	0	-0.010	0.003	27.511	0.013	0.013	0.000	0.000	0.000	0.000
339	A	342	PRO	0	0.016	0.017	25.198	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	343	LEU	0	-0.006	0.000	20.324	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.017	0.004	18.957	0.036	0.036	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.009	-0.010	15.086	-0.072	-0.072	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.781	0.874	11.091	1.999	1.999	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.030	0.000	10.176	-0.220	-0.220	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.047	0.034	5.749	0.697	0.697	0.000	0.000	0.000	0.000
346	A	349	GLY	0	-0.024	-0.012	8.735	0.152	0.152	0.000	0.000	0.000	0.000
347	A	350	CYS	0	-0.092	-0.014	11.700	0.293	0.293	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.898	0.933	14.381	0.769	0.769	0.000	0.000	0.000	0.000
349	A	352	PRO	0	-0.023	-0.007	16.539	0.023	0.023	0.000	0.000	0.000	0.000
350	A	353	GLY	0	0.035	0.019	18.630	0.093	0.093	0.000	0.000	0.000	0.000
351	A	354	HIS	0	-0.047	-0.004	20.816	0.090	0.090	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.010	-0.011	22.545	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	356	VAL	0	-0.031	-0.006	22.772	0.031	0.031	0.000	0.000	0.000	0.000
354	A	357	GLU	-1	-0.802	-0.923	25.992	-0.454	-0.454	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.042	-0.013	27.517	0.031	0.031	0.000	0.000	0.000	0.000
356	A	359	PRO	0	-0.047	-0.011	28.604	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.004	-0.017	24.750	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.710	-0.852	26.741	-0.416	-0.416	0.000	0.000	0.000	0.000
359	A	362	SER	0	0.007	0.002	25.164	-0.048	-0.048	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.021	0.003	24.260	-0.051	-0.051	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.679	-0.833	23.009	-0.659	-0.659	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.012	0.017	19.537	-0.083	-0.083	0.000	0.000	0.000	0.000
363	A	366	MET	0	0.004	0.032	18.473	-0.115	-0.115	0.000	0.000	0.000	0.000
364	A	367	PRO	0	-0.008	-0.005	18.003	-0.100	-0.100	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.017	-0.009	15.982	-0.053	-0.053	0.000	0.000	0.000	0.000
366	A	369	ILE	0	-0.020	-0.006	12.779	-0.186	-0.186	0.000	0.000	0.000	0.000
367	A	370	LEU	0	-0.012	-0.010	12.873	-0.243	-0.243	0.000	0.000	0.000	0.000
368	A	371	ASP	-1	-0.772	-0.840	13.429	-1.348	-1.348	0.000	0.000	0.000	0.000
369	A	372	TRP	0	-0.037	-0.021	6.349	0.040	0.040	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.010	-0.015	8.415	-0.317	-0.317	0.000	0.000	0.000	0.000
371	A	374	GLY	0	-0.015	0.010	9.229	0.080	0.080	0.000	0.000	0.000	0.000
372	A	375	GLN	0	-0.090	-0.041	11.620	0.236	0.236	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.964	-0.984	14.246	-0.456	-0.456	0.000	0.000	0.000	0.000
374	A	377	ILE	0	0.006	0.004	17.961	-0.024	-0.024	0.000	0.000	0.000	0.000
375	A	378	PRO	0	-0.007	-0.008	20.062	0.068	0.068	0.000	0.000	0.000	0.000
376	A	379	ASN	0	0.034	0.001	23.422	-0.039	-0.039	0.000	0.000	0.000	0.000
377	A	380	ALA	0	-0.003	-0.005	26.552	0.008	0.008	0.000	0.000	0.000	0.000
378	A	381	VAL	0	-0.048	-0.007	22.523	0.008	0.008	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.735	-0.852	25.867	-0.392	-0.392	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.017	0.021	25.027	0.017	0.017	0.000	0.000	0.000	0.000
381	A	384	ARG	1	0.740	0.835	23.423	0.495	0.495	0.000	0.000	0.000	0.000
382	A	385	SER	0	-0.041	-0.064	17.398	-0.045	-0.045	0.000	0.000	0.000	0.000
383	A	386	LEU	0	0.019	-0.007	19.309	0.068	0.068	0.000	0.000	0.000	0.000
384	A	387	ARG	1	0.851	0.923	10.225	1.957	1.957	0.000	0.000	0.000	0.000
385	A	388	PRO	0	0.005	-0.005	17.115	-0.030	-0.030	0.000	0.000	0.000	0.000
386	A	389	PHE	0	0.035	0.017	19.606	0.031	0.031	0.000	0.000	0.000	0.000
387	A	390	LEU	0	-0.042	-0.011	14.350	0.004	0.004	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.013	-0.026	15.392	-0.060	-0.060	0.000	0.000	0.000	0.000
389	A	392	GLY	0	0.011	-0.004	17.665	0.081	0.081	0.000	0.000	0.000	0.000
390	A	393	GLU	-1	-0.905	-0.903	20.480	-0.605	-0.605	0.000	0.000	0.000	0.000
391	A	394	ALA	0	0.009	-0.011	23.172	-0.030	-0.030	0.000	0.000	0.000	0.000
392	A	395	PRO	0	-0.010	0.006	23.936	0.038	0.038	0.000	0.000	0.000	0.000
393	A	396	SER	0	-0.013	-0.015	26.483	0.014	0.014	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.866	-0.907	28.186	-0.426	-0.426	0.000	0.000	0.000	0.000
395	A	398	TRP	0	-0.058	-0.032	24.120	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	399	ARG	1	0.761	0.871	27.179	0.567	0.567	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.010	-0.015	31.378	0.008	0.008	0.000	0.000	0.000	0.000
398	A	401	TYR	0	-0.099	-0.062	34.257	0.023	0.023	0.000	0.000	0.000	0.000
399	A	402	SER	0	-0.014	-0.003	32.542	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	403	PHE	0	-0.035	-0.036	33.757	0.032	0.032	0.000	0.000	0.000	0.000
401	A	404	SER	0	0.015	0.010	33.855	-0.024	-0.024	0.000	0.000	0.000	0.000
402	A	405	GLU	-1	-0.766	-0.866	35.538	-0.289	-0.289	0.000	0.000	0.000	0.000
403	A	406	LEU	0	0.016	0.021	36.507	-0.016	-0.016	0.000	0.000	0.000	0.000
404	A	407	ASP	-1	-0.775	-0.875	39.029	-0.216	-0.216	0.000	0.000	0.000	0.000
405	A	408	ILE	0	0.017	0.017	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	409	SER	0	-0.082	-0.039	44.015	0.015	0.015	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.822	-0.934	41.885	-0.230	-0.230	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.114	-0.066	43.357	0.010	0.010	0.000	0.000	0.000	0.000
409	A	412	LEU	0	-0.052	-0.028	44.740	0.008	0.008	0.000	0.000	0.000	0.000
410	A	413	ASP	-1	-0.905	-0.937	46.905	-0.153	-0.153	0.000	0.000	0.000	0.000
411	A	414	PRO	0	-0.019	-0.004	47.896	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	415	THR	0	0.035	0.009	45.387	0.006	0.006	0.000	0.000	0.000	0.000
413	A	416	LEU	0	0.022	0.008	48.130	0.006	0.006	0.000	0.000	0.000	0.000
414	A	417	TRP	0	0.027	0.013	44.078	0.005	0.005	0.000	0.000	0.000	0.000
415	A	418	GLN	0	-0.019	-0.012	48.366	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	GLN	0	-0.082	-0.054	51.540	0.009	0.009	0.000	0.000	0.000	0.000
417	A	420	GLU	-1	-0.838	-0.876	53.697	-0.141	-0.141	0.000	0.000	0.000	0.000
418	A	421	PHE	0	-0.018	-0.026	51.489	0.002	0.002	0.000	0.000	0.000	0.000
419	A	422	GLY	0	0.010	0.017	54.918	0.001	0.001	0.000	0.000	0.000	0.000
420	A	423	PHE	0	-0.026	0.010	47.739	0.003	0.003	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.060	0.022	50.812	0.000	0.000	0.000	0.000	0.000	0.000
422	A	425	PRO	0	0.051	0.007	46.149	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	426	SER	0	-0.053	-0.022	45.299	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	427	ALA	0	-0.013	-0.014	46.648	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	428	GLY	0	0.059	0.028	45.725	0.001	0.001	0.000	0.000	0.000	0.000
426	A	429	ALA	0	-0.025	0.006	42.140	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	430	VAL	0	0.005	0.006	41.980	0.011	0.011	0.000	0.000	0.000	0.000
428	A	431	ALA	0	-0.036	-0.025	40.140	-0.015	-0.015	0.000	0.000	0.000	0.000
429	A	432	ILE	0	0.023	0.021	38.332	0.012	0.012	0.000	0.000	0.000	0.000
430	A	433	LEU	0	-0.052	-0.023	38.663	-0.015	-0.015	0.000	0.000	0.000	0.000
431	A	434	ARG	1	0.808	0.890	35.397	0.363	0.363	0.000	0.000	0.000	0.000
432	A	435	ASP	-1	-0.743	-0.880	37.323	-0.265	-0.265	0.000	0.000	0.000	0.000
433	A	436	ALA	0	0.008	0.008	38.517	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	437	ARG	1	0.790	0.883	39.475	0.195	0.195	0.000	0.000	0.000	0.000
435	A	438	PHE	0	-0.039	-0.037	42.600	0.007	0.007	0.000	0.000	0.000	0.000
436	A	439	THR	0	0.023	0.022	40.620	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	440	LEU	0	-0.041	-0.004	42.635	0.013	0.013	0.000	0.000	0.000	0.000
438	A	441	VAL	0	0.007	-0.004	42.812	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	442	GLU	-1	-0.810	-0.902	44.326	-0.186	-0.186	0.000	0.000	0.000	0.000
440	A	443	PHE	0	0.006	-0.005	44.974	-0.011	-0.011	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.032	-0.008	45.767	0.004	0.004	0.000	0.000	0.000	0.000
442	A	445	ALA	0	-0.017	-0.001	47.683	0.008	0.008	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.956	-0.976	50.511	-0.145	-0.145	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.013	-0.004	50.143	0.004	0.004	0.000	0.000	0.000	0.000
445	A	448	PRO	0	-0.013	0.004	51.891	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	449	PRO	0	0.039	0.021	49.234	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	450	MET	0	-0.054	-0.017	46.924	0.005	0.005	0.000	0.000	0.000	0.000
448	A	451	LEU	0	-0.041	-0.025	46.530	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	452	PHE	0	0.047	0.040	45.004	0.006	0.006	0.000	0.000	0.000	0.000
450	A	453	ASP	-1	-0.736	-0.860	45.676	-0.202	-0.202	0.000	0.000	0.000	0.000
451	A	454	HIS	0	0.019	-0.010	41.607	0.012	0.012	0.000	0.000	0.000	0.000
452	A	455	GLN	0	-0.063	-0.028	44.826	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	456	GLY	0	-0.018	-0.012	47.105	0.010	0.010	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.855	-0.914	48.463	-0.167	-0.167	0.000	0.000	0.000	0.000
455	A	458	GLY	0	0.041	0.024	45.747	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.880	-0.954	41.640	-0.260	-0.260	0.000	0.000	0.000	0.000
457	A	460	PHE	0	-0.050	-0.020	44.920	0.003	0.003	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.889	0.947	49.156	0.166	0.166	0.000	0.000	0.000	0.000
459	A	462	ASN	0	0.000	-0.003	50.433	-0.009	-0.009	0.000	0.000	0.000	0.000
460	A	463	VAL	0	-0.075	-0.045	50.545	0.009	0.009	0.000	0.000	0.000	0.000
461	A	464	ALA	0	-0.004	-0.009	51.037	0.003	0.003	0.000	0.000	0.000	0.000
462	A	465	GLY	0	0.000	0.005	52.778	0.003	0.003	0.000	0.000	0.000	0.000
463	A	466	ASP	-1	-0.862	-0.933	55.134	-0.141	-0.141	0.000	0.000	0.000	0.000
464	A	467	PRO	0	0.000	-0.017	56.278	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	468	ALA	0	-0.043	-0.012	56.717	0.000	0.000	0.000	0.000	0.000	0.000
466	A	469	HIS	1	0.811	0.895	50.949	0.169	0.169	0.000	0.000	0.000	0.000
467	A	470	ALA	0	0.058	0.040	52.579	-0.006	-0.006	0.000	0.000	0.000	0.000
468	A	471	ALA	0	-0.006	-0.010	53.227	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	472	ASP	-1	-0.774	-0.868	48.657	-0.190	-0.190	0.000	0.000	0.000	0.000
470	A	473	LEU	0	0.042	0.032	48.387	-0.009	-0.009	0.000	0.000	0.000	0.000
471	A	474	ALA	0	-0.003	-0.004	49.039	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	475	ARG	1	0.736	0.857	43.952	0.211	0.211	0.000	0.000	0.000	0.000
473	A	476	LEU	0	-0.006	-0.006	43.157	-0.007	-0.007	0.000	0.000	0.000	0.000
474	A	477	SER	0	0.031	0.002	44.160	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	478	ARG	1	0.920	0.959	45.235	0.164	0.164	0.000	0.000	0.000	0.000
476	A	479	GLN	0	-0.042	-0.019	39.233	0.008	0.008	0.000	0.000	0.000	0.000
477	A	480	MET	0	0.040	0.026	40.657	-0.012	-0.012	0.000	0.000	0.000	0.000
478	A	481	LEU	0	-0.004	0.006	40.960	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	482	ARG	1	0.935	0.946	40.870	0.199	0.199	0.000	0.000	0.000	0.000
480	A	483	HIS	0	0.025	0.051	33.393	0.007	0.007	0.000	0.000	0.000	0.000
481	A	484	ARG	1	0.859	0.900	36.881	0.256	0.256	0.000	0.000	0.000	0.000
482	A	485	MET	0	-0.058	-0.033	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	486	ARG	1	0.916	0.953	35.294	0.278	0.278	0.000	0.000	0.000	0.000
484	A	487	ASN	0	-0.037	-0.008	32.446	-0.028	-0.028	0.000	0.000	0.000	0.000
485	A	488	MET	0	0.033	0.035	34.574	0.000	0.000	0.000	0.000	0.000	0.000
486	A	489	ASP	-1	-0.811	-0.878	33.054	-0.321	-0.321	0.000	0.000	0.000	0.000
487	A	490	HIS	0	-0.044	-0.032	30.243	0.021	0.021	0.000	0.000	0.000	0.000
488	A	491	THR	0	-0.087	-0.066	29.338	-0.017	-0.017	0.000	0.000	0.000	0.000
489	A	492	LEU	0	-0.016	-0.027	30.412	0.006	0.006	0.000	0.000	0.000	0.000
490	A	493	SER	0	-0.005	0.015	32.982	0.011	0.011	0.000	0.000	0.000	0.000
491	A	494	LEU	0	0.028	0.033	30.050	0.011	0.011	0.000	0.000	0.000	0.000
492	A	495	CYS	0	-0.071	-0.022	32.086	0.005	0.005	0.000	0.000	0.000	0.000
493	A	496	SER	0	-0.015	-0.024	33.177	0.010	0.010	0.000	0.000	0.000	0.000
494	A	497	ILE	0	-0.018	-0.009	35.673	0.001	0.001	0.000	0.000	0.000	0.000
495	A	498	THR	0	-0.016	-0.018	36.979	0.005	0.005	0.000	0.000	0.000	0.000
496	A	499	HIS	0	-0.006	-0.018	39.515	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	500	GLU	-1	-0.858	-0.900	36.158	-0.078	-0.078	0.000	0.000	0.000	0.000
498	A	501	GLY	0	0.011	0.009	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	502	ALA	0	-0.005	0.002	33.220	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	503	ARG	1	0.817	0.898	31.696	0.126	0.126	0.000	0.000	0.000	0.000
501	A	504	THR	0	0.036	0.005	27.389	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	505	GLN	0	0.036	0.034	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
503	A	506	ARG	1	0.916	0.959	20.819	0.500	0.500	0.000	0.000	0.000	0.000
504	A	507	ARG	1	0.831	0.903	26.634	0.428	0.428	0.000	0.000	0.000	0.000
505	A	508	TYR	0	-0.040	-0.024	24.420	0.024	0.024	0.000	0.000	0.000	0.000
506	A	509	ASP	-1	-0.836	-0.898	24.101	-0.507	-0.507	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)