FMO DATABASE

FMODB ID: 525RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10574197.169459
FMO2-HF: Nuclear repulsion	10373841.78287
FMO2-HF: Total energy	-200355.386589
FMO2-MP2: Total energy	-200938.379497

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.
-1.804	2.465	3.881	-3.223	-4.926	-0.027

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 : -0.016 / q_NPA : -0.002

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	0.032	0.040	3.855	-1.573	0.309	-0.013	-0.814	-1.055	0.003
4	A	7	VAL	0	-0.008	-0.010	5.865	-0.430	-0.430	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.020	0.016	9.619	0.088	0.088	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.007	-0.002	12.237	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.017	0.011	15.618	0.008	0.008	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.053	-0.027	18.625	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.015	0.015	22.160	0.013	0.013	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.822	-0.922	25.187	0.010	0.010	0.000	0.000	0.000	0.000
11	A	14	GLN	0	-0.023	-0.020	28.329	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.023	0.054	27.243	0.000	0.000	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.760	0.850	30.247	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.030	0.010	30.328	0.010	0.010	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.799	-0.887	31.392	0.036	0.036	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.004	0.012	31.957	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.005	0.016	25.752	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	TRP	0	-0.004	-0.031	30.038	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.036	0.018	31.994	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.008	-0.005	35.626	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.001	-0.007	36.520	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.035	0.007	33.482	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.918	-0.958	34.834	0.072	0.072	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.050	-0.026	37.339	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.020	-0.006	32.708	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.936	-0.955	32.136	0.123	0.123	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.016	0.002	27.731	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.010	-0.004	27.127	0.001	0.001	0.000	0.000	0.000	0.000
29	A	32	HIS	0	0.004	0.007	22.059	0.030	0.030	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.015	-0.007	22.099	0.015	0.015	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.828	0.908	23.450	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.027	-0.005	22.398	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.008	-0.008	16.418	0.008	0.008	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.020	-0.016	19.787	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.039	-0.021	22.349	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.850	-0.886	16.562	0.380	0.380	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.047	-0.031	17.440	0.011	0.011	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.029	0.033	18.550	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.026	-0.013	20.792	0.018	0.018	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.001	-0.008	20.546	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.984	0.987	25.788	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.939	0.991	29.378	0.069	0.069	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.060	0.053	24.926	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.022	0.001	28.897	0.014	0.014	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.013	0.005	29.567	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.002	0.001	29.599	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.078	-0.036	31.657	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ASN	0	0.048	0.029	32.755	0.009	0.009	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.017	-0.003	34.848	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	CYS	0	0.012	-0.017	31.025	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.085	0.075	30.051	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.023	0.013	30.331	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.006	-0.005	29.102	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.861	0.938	24.288	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.019	0.002	25.779	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.032	0.006	26.872	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.040	0.002	22.388	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.051	-0.032	20.615	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.034	-0.052	22.212	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.056	0.029	23.944	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	64	GLN	0	0.003	0.003	24.717	0.004	0.004	0.000	0.000	0.000	0.000
62	A	65	TYR	0	0.009	-0.038	28.448	0.012	0.012	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.067	0.033	31.768	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	MET	0	-0.142	-0.065	33.867	0.005	0.005	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.082	-0.070	31.940	0.009	0.009	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.002	0.008	29.660	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.858	0.931	32.026	0.086	0.086	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.011	-0.008	32.276	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.031	-0.053	34.029	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.935	0.981	36.828	0.048	0.048	0.000	0.000	0.000	0.000
71	A	74	ASN	0	0.028	0.005	34.839	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.062	0.031	35.293	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.078	-0.026	36.429	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.040	-0.011	34.474	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.039	0.045	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.936	0.960	31.911	0.122	0.122	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.052	0.000	28.738	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-1.022	-1.004	28.176	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.012	0.004	26.939	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.041	-0.011	23.085	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.051	0.016	21.184	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.041	0.006	15.708	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.001	0.016	16.760	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.031	-0.035	17.076	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.809	-0.899	17.419	-0.415	-0.415	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.025	0.022	10.231	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.851	0.924	12.771	0.117	0.117	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.767	0.883	14.679	0.386	0.386	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.020	0.026	10.441	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	93	GLY	0	-0.038	-0.009	9.789	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	94	TYR	0	-0.048	-0.046	5.892	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.021	-0.012	10.910	0.051	0.051	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.055	-0.029	12.423	0.062	0.062	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.018	0.017	11.527	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.039	-0.022	15.147	0.011	0.011	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.007	-0.003	14.901	0.016	0.016	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.073	0.013	19.886	0.005	0.005	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.053	-0.032	23.304	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.011	-0.026	22.441	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.900	-0.939	25.089	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.042	-0.020	26.779	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.057	0.046	29.168	0.008	0.008	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.040	0.008	28.025	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.700	-0.824	32.250	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.039	-0.004	34.195	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.780	0.868	34.913	0.098	0.098	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.049	-0.017	32.122	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.040	-0.011	29.175	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.864	-0.928	35.552	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.019	-0.004	38.441	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.026	-0.008	40.836	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.844	-0.937	33.948	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.027	-0.025	33.836	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.018	0.015	31.588	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.073	-0.022	33.119	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.852	0.927	36.096	0.010	0.010	0.000	0.000	0.000	0.000
117	A	120	THR	0	0.006	0.003	32.582	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.007	0.007	33.403	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.801	-0.914	30.612	0.027	0.027	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.050	-0.023	28.412	0.011	0.011	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.031	0.015	23.917	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.026	0.004	23.095	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.955	0.959	22.998	0.165	0.165	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.014	0.000	20.313	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.025	-0.002	17.169	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.027	-0.006	16.952	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.855	-0.937	18.226	0.078	0.078	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.034	0.003	16.357	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.024	-0.028	19.815	0.018	0.018	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.777	-0.879	22.622	0.068	0.068	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.047	-0.041	25.315	0.011	0.011	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.929	0.974	26.949	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.021	0.030	29.359	0.005	0.005	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.912	-0.941	32.381	0.039	0.039	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.095	-0.029	31.530	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.023	-0.018	29.866	0.009	0.009	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.018	-0.007	30.942	0.005	0.005	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.008	0.006	26.789	0.005	0.005	0.000	0.000	0.000	0.000
139	A	142	TRP	0	-0.004	-0.008	29.229	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.025	-0.013	30.564	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.035	-0.031	32.178	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.061	-0.015	30.342	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.001	-0.003	32.444	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.979	0.990	35.588	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.032	-0.020	33.335	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.843	0.939	32.833	-0.162	-0.162	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.014	0.004	36.855	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.110	-0.065	36.009	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.021	-0.011	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.024	-0.031	37.578	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.970	-0.976	43.208	0.056	0.056	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.931	-0.962	43.438	0.039	0.039	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.036	-0.015	34.117	0.008	0.008	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.043	0.007	39.727	0.004	0.004	0.000	0.000	0.000	0.000
155	A	158	GLN	0	0.017	-0.004	41.878	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.006	0.004	36.522	0.003	0.003	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.050	-0.065	34.597	0.007	0.007	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.035	0.003	39.959	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.043	-0.011	42.783	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.852	0.928	41.503	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.013	0.009	45.694	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.802	-0.912	49.372	0.061	0.061	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.053	-0.033	51.691	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.911	-0.942	53.469	0.049	0.049	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.010	-0.002	53.363	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.056	-0.039	53.841	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.002	0.000	50.657	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.893	0.957	47.464	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	172	LEU	0	0.005	0.002	45.870	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.016	0.007	43.436	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.054	0.037	43.887	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.055	-0.031	41.176	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.067	0.030	37.795	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	MET	0	0.005	0.014	38.526	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.007	-0.001	34.467	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.912	0.952	35.920	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.064	0.018	32.555	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.912	-0.967	30.385	0.176	0.176	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.849	-0.907	30.254	0.166	0.166	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.029	-0.015	30.456	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.747	-0.854	29.613	0.129	0.129	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.013	-0.010	26.259	0.009	0.009	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.008	0.017	25.387	0.024	0.024	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.060	0.021	25.219	0.024	0.024	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.030	0.005	21.943	0.016	0.016	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.035	-0.025	20.756	0.023	0.023	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.845	-0.909	20.390	0.331	0.331	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.040	-0.012	21.218	0.023	0.023	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.024	0.024	13.251	0.018	0.018	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.004	-0.020	16.384	0.063	0.063	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.052	-0.006	17.776	0.039	0.039	0.000	0.000	0.000	0.000
192	A	195	ASN	0	-0.073	-0.066	16.474	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.029	-0.006	12.037	0.024	0.024	0.000	0.000	0.000	0.000
194	A	197	PRO	0	-0.013	-0.002	11.591	0.132	0.132	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.013	-0.008	11.645	0.111	0.111	0.000	0.000	0.000	0.000
196	A	199	TRP	0	0.000	-0.004	8.507	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.016	0.007	7.063	0.084	0.084	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.007	0.005	4.420	-0.326	-0.262	-0.001	-0.006	-0.057	0.000
199	A	202	GLN	0	-0.045	-0.025	3.672	-1.288	-0.831	0.009	-0.165	-0.300	-0.001
200	A	203	ASN	0	0.034	0.028	2.289	-4.017	-3.137	3.868	-1.911	-2.838	-0.027
201	A	204	TRP	0	-0.011	-0.011	4.164	-0.473	-0.336	0.000	-0.027	-0.109	0.000
202	A	205	PHE	0	0.002	-0.016	7.258	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.012	0.024	10.282	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	207	HIS	1	0.818	0.901	12.949	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.032	0.021	16.414	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.037	-0.018	18.719	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	210	TYR	0	0.022	0.013	20.973	0.006	0.006	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.071	0.030	25.098	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.807	0.895	28.636	-0.102	-0.102	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.022	0.017	28.531	0.009	0.009	0.000	0.000	0.000	0.000
211	A	214	HIS	1	0.908	0.925	32.140	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.026	0.002	34.059	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.034	0.031	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.048	-0.033	36.865	0.007	0.007	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.037	0.031	37.586	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.044	0.024	36.025	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.018	0.025	33.629	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.009	0.006	36.760	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.036	-0.031	35.346	0.007	0.007	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.040	-0.001	30.657	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.090	-0.033	36.748	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.008	-0.023	39.820	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.048	0.007	34.650	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.016	-0.010	34.042	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.837	-0.939	40.923	0.058	0.058	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.030	0.003	44.691	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.022	-0.009	45.731	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.860	0.928	45.494	-0.066	-0.066	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.014	0.039	40.786	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.006	0.013	42.435	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.011	0.007	44.798	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	PRO	0	-0.039	-0.018	44.437	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.003	0.022	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.827	0.898	46.182	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	238	LEU	0	0.008	0.029	48.997	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.035	-0.021	52.518	0.002	0.002	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.029	0.019	55.282	0.002	0.002	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.918	0.938	50.467	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.904	-0.964	54.403	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.812	-0.894	55.115	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.756	-0.880	49.961	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.115	-0.055	52.188	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.004	0.012	53.943	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.849	-0.905	51.948	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	248	HIS	0	-0.039	-0.057	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.054	0.028	52.514	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	PHE	0	0.015	0.021	44.079	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	PHE	0	0.054	0.000	45.653	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.036	0.044	49.904	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.022	-0.031	49.489	0.003	0.003	0.000	0.000	0.000	0.000
251	A	254	ALA	0	-0.005	0.006	45.779	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.060	-0.034	46.405	0.003	0.003	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.806	0.903	48.677	0.009	0.009	0.000	0.000	0.000	0.000
254	A	257	TYR	0	-0.006	0.020	41.519	0.002	0.002	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.044	-0.020	42.797	0.002	0.002	0.000	0.000	0.000	0.000
256	A	259	SER	0	0.000	0.002	45.128	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.033	-0.001	45.191	0.002	0.002	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.067	0.035	45.470	0.003	0.003	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.008	0.011	43.784	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	PHE	0	-0.051	-0.033	38.778	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	VAL	0	-0.008	0.003	41.100	0.006	0.006	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.037	0.018	41.150	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.026	0.004	44.520	0.003	0.003	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.039	-0.022	46.183	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	PRO	0	-0.010	-0.003	49.629	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	ASP	-1	-0.895	-0.948	51.360	0.022	0.022	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.071	-0.028	47.805	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.863	-0.933	51.875	0.018	0.018	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.032	-0.016	50.486	0.003	0.003	0.000	0.000	0.000	0.000
270	A	273	THR	0	0.021	0.002	51.510	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.811	-0.917	50.609	0.026	0.026	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.955	-0.974	49.521	0.043	0.043	0.000	0.000	0.000	0.000
273	A	276	THR	0	-0.007	0.014	48.252	0.005	0.005	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.028	-0.016	45.697	0.003	0.003	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.043	-0.006	44.752	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	THR	0	-0.019	-0.022	44.036	0.006	0.006	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.016	0.004	42.303	0.005	0.005	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.841	0.924	40.325	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.039	0.018	39.212	0.004	0.004	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.021	-0.011	38.367	0.007	0.007	0.000	0.000	0.000	0.000
281	A	284	TYR	0	-0.046	-0.067	33.366	0.008	0.008	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.015	-0.003	34.497	0.006	0.006	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.039	0.029	33.946	0.009	0.009	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.049	-0.032	32.482	0.011	0.011	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.002	0.012	29.921	0.011	0.011	0.000	0.000	0.000	0.000
286	A	289	THR	0	0.020	0.005	28.948	0.010	0.010	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.868	-0.926	28.995	0.173	0.173	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.006	-0.011	24.893	0.022	0.022	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.792	-0.898	24.704	0.238	0.238	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.036	-0.032	24.255	0.027	0.027	0.000	0.000	0.000	0.000
291	A	294	HIS	0	0.029	0.022	23.468	0.053	0.053	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.037	0.023	19.411	0.040	0.040	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.043	0.010	19.283	0.053	0.053	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.775	0.870	19.640	-0.287	-0.287	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.004	0.013	15.375	0.066	0.066	0.000	0.000	0.000	0.000
296	A	299	ILE	0	-0.019	-0.015	14.993	0.129	0.129	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.002	-0.005	14.968	0.119	0.119	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.087	0.049	11.836	0.030	0.030	0.000	0.000	0.000	0.000
299	A	302	LEU	0	-0.013	0.009	9.509	0.154	0.154	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.896	0.954	10.815	-0.383	-0.383	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.952	-0.974	13.031	0.807	0.807	0.000	0.000	0.000	0.000
302	A	305	THR	0	-0.070	-0.039	9.562	0.137	0.137	0.000	0.000	0.000	0.000
303	A	306	GLY	0	-0.017	0.003	8.866	0.308	0.308	0.000	0.000	0.000	0.000
304	A	307	GLN	0	0.049	0.007	5.628	0.922	0.922	0.000	0.000	0.000	0.000
305	A	308	TYR	0	-0.144	-0.069	7.480	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.902	-0.967	8.642	0.875	0.875	0.000	0.000	0.000	0.000
307	A	310	ASP	-1	-0.903	-0.939	3.416	4.043	4.982	0.019	-0.290	-0.668	-0.002
308	A	311	THR	0	-0.069	-0.079	5.134	0.124	0.034	-0.001	-0.010	0.101	0.000
309	A	312	LEU	0	-0.045	0.004	7.893	-0.238	-0.238	0.000	0.000	0.000	0.000
310	A	313	ILE	0	-0.028	-0.025	10.559	0.081	0.081	0.000	0.000	0.000	0.000
311	A	314	VAL	0	0.000	-0.004	13.517	-0.091	-0.091	0.000	0.000	0.000	0.000
312	A	315	VAL	0	0.028	0.011	16.677	0.036	0.036	0.000	0.000	0.000	0.000
313	A	316	THR	0	-0.007	-0.010	19.745	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.025	0.022	23.098	0.023	0.023	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.805	-0.886	26.203	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	319	HIS	1	0.749	0.863	27.431	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.054	0.030	30.871	0.010	0.010	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.744	-0.890	33.488	0.025	0.025	0.000	0.000	0.000	0.000
319	A	322	MET	0	-0.002	0.016	36.521	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	LEU	0	-0.021	-0.016	37.741	0.002	0.002	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.032	0.023	40.820	0.003	0.003	0.000	0.000	0.000	0.000
322	A	325	ASP	-1	-0.833	-0.918	41.621	0.016	0.016	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.765	0.847	44.389	0.005	0.005	0.000	0.000	0.000	0.000
324	A	327	HIS	0	-0.063	-0.032	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.045	-0.020	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	329	TRP	0	0.018	0.004	41.414	0.004	0.004	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.005	0.001	38.547	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	331	LYS	1	0.888	0.935	34.339	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	332	MET	0	-0.033	0.014	38.147	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	333	THR	0	0.045	-0.001	40.419	0.000	0.000	0.000	0.000	0.000	0.000
331	A	334	VAL	0	0.012	0.005	40.545	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	335	TYR	0	0.025	0.028	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	336	ASP	-1	-0.806	-0.918	37.338	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	337	ALA	0	-0.018	0.011	36.300	0.000	0.000	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.020	0.012	35.903	0.005	0.005	0.000	0.000	0.000	0.000
336	A	339	TYR	0	-0.072	-0.065	33.425	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	340	HIS	0	-0.045	-0.031	31.353	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	341	THR	0	-0.032	-0.017	27.851	0.007	0.007	0.000	0.000	0.000	0.000
339	A	342	PRO	0	0.006	0.014	26.001	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	343	LEU	0	-0.008	-0.007	20.710	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.030	-0.007	19.168	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.006	-0.008	15.710	0.002	0.002	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.911	0.966	11.293	-0.521	-0.521	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.041	0.012	11.421	0.012	0.012	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.017	0.015	7.343	0.017	0.017	0.000	0.000	0.000	0.000
346	A	349	GLY	0	-0.019	-0.010	10.452	-0.231	-0.231	0.000	0.000	0.000	0.000
347	A	350	CYS	0	-0.076	0.000	13.359	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.975	0.979	15.989	0.143	0.143	0.000	0.000	0.000	0.000
349	A	352	PRO	0	-0.013	-0.007	18.323	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	GLY	0	0.042	0.023	20.050	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	354	HIS	0	-0.060	-0.010	22.225	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.017	-0.013	23.784	0.010	0.010	0.000	0.000	0.000	0.000
353	A	356	VAL	0	-0.022	-0.009	23.628	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	357	GLU	-1	-0.864	-0.951	26.846	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.046	-0.015	28.037	0.002	0.002	0.000	0.000	0.000	0.000
356	A	359	PRO	0	-0.041	-0.016	29.205	0.006	0.006	0.000	0.000	0.000	0.000
357	A	360	THR	0	-0.001	-0.012	25.030	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.731	-0.861	26.704	-0.112	-0.112	0.000	0.000	0.000	0.000
359	A	362	SER	0	0.042	0.019	25.598	-0.018	-0.018	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.028	-0.005	24.418	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.656	-0.807	22.812	-0.217	-0.217	0.000	0.000	0.000	0.000
362	A	365	LEU	0	-0.010	0.021	19.951	-0.035	-0.035	0.000	0.000	0.000	0.000
363	A	366	MET	0	0.017	0.027	18.360	-0.030	-0.030	0.000	0.000	0.000	0.000
364	A	367	PRO	0	-0.011	-0.012	17.668	-0.061	-0.061	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.008	-0.024	15.715	-0.070	-0.070	0.000	0.000	0.000	0.000
366	A	369	ILE	0	-0.013	0.001	12.737	-0.093	-0.093	0.000	0.000	0.000	0.000
367	A	370	LEU	0	-0.005	-0.008	12.547	-0.145	-0.145	0.000	0.000	0.000	0.000
368	A	371	ASP	-1	-0.801	-0.870	13.167	-0.916	-0.916	0.000	0.000	0.000	0.000
369	A	372	TRP	0	-0.059	-0.038	6.369	-0.285	-0.285	0.000	0.000	0.000	0.000
370	A	373	VAL	0	-0.038	-0.018	8.286	-0.304	-0.304	0.000	0.000	0.000	0.000
371	A	374	GLY	0	-0.026	0.008	9.105	-0.278	-0.278	0.000	0.000	0.000	0.000
372	A	375	GLN	0	-0.046	-0.024	11.404	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.982	-0.999	14.051	-0.436	-0.436	0.000	0.000	0.000	0.000
374	A	377	ILE	0	-0.009	-0.004	17.760	0.031	0.031	0.000	0.000	0.000	0.000
375	A	378	PRO	0	0.000	0.001	19.818	0.023	0.023	0.000	0.000	0.000	0.000
376	A	379	ASN	0	0.051	-0.002	23.178	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	380	ALA	0	-0.014	-0.013	26.407	0.015	0.015	0.000	0.000	0.000	0.000
378	A	381	VAL	0	-0.057	-0.009	22.342	0.020	0.020	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.735	-0.848	25.587	-0.182	-0.182	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.008	0.026	24.794	0.006	0.006	0.000	0.000	0.000	0.000
381	A	384	ARG	1	0.830	0.897	23.202	0.233	0.233	0.000	0.000	0.000	0.000
382	A	385	SER	0	-0.037	-0.054	17.282	0.034	0.034	0.000	0.000	0.000	0.000
383	A	386	LEU	0	0.007	-0.012	19.408	0.014	0.014	0.000	0.000	0.000	0.000
384	A	387	ARG	1	0.923	0.965	10.642	1.171	1.171	0.000	0.000	0.000	0.000
385	A	388	PRO	0	-0.009	-0.009	17.361	0.008	0.008	0.000	0.000	0.000	0.000
386	A	389	PHE	0	0.036	0.016	20.069	0.017	0.017	0.000	0.000	0.000	0.000
387	A	390	LEU	0	-0.039	-0.012	14.921	0.037	0.037	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.028	-0.024	16.413	0.028	0.028	0.000	0.000	0.000	0.000
389	A	392	GLY	0	-0.029	-0.018	19.055	0.014	0.014	0.000	0.000	0.000	0.000
390	A	393	GLU	-1	-0.921	-0.939	20.909	-0.295	-0.295	0.000	0.000	0.000	0.000
391	A	394	ALA	0	-0.012	-0.027	23.806	0.013	0.013	0.000	0.000	0.000	0.000
392	A	395	PRO	0	-0.022	0.005	23.836	0.000	0.000	0.000	0.000	0.000	0.000
393	A	396	SER	0	0.003	-0.013	26.401	0.015	0.015	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.890	-0.921	28.302	-0.230	-0.230	0.000	0.000	0.000	0.000
395	A	398	TRP	0	-0.051	-0.015	23.851	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	399	ARG	1	0.765	0.855	26.772	0.176	0.176	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.034	-0.031	31.459	0.012	0.012	0.000	0.000	0.000	0.000
398	A	401	TYR	0	-0.098	-0.066	34.328	0.008	0.008	0.000	0.000	0.000	0.000
399	A	402	SER	0	0.006	0.011	32.811	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	403	PHE	0	-0.036	-0.029	33.481	0.008	0.008	0.000	0.000	0.000	0.000
401	A	404	SER	0	-0.005	-0.011	33.820	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	405	GLU	-1	-0.822	-0.931	35.782	-0.089	-0.089	0.000	0.000	0.000	0.000
403	A	406	LEU	0	0.000	0.003	36.888	0.004	0.004	0.000	0.000	0.000	0.000
404	A	407	ASP	-1	-0.786	-0.889	39.325	-0.050	-0.050	0.000	0.000	0.000	0.000
405	A	408	ILE	0	0.004	-0.007	41.401	0.004	0.004	0.000	0.000	0.000	0.000
406	A	409	SER	0	-0.085	-0.042	44.004	0.002	0.002	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.877	-0.951	42.352	-0.027	-0.027	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.105	-0.061	43.442	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	LEU	0	-0.034	-0.024	45.073	0.000	0.000	0.000	0.000	0.000	0.000
410	A	413	ASP	-1	-0.910	-0.939	47.079	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	414	PRO	0	-0.004	0.004	47.848	0.000	0.000	0.000	0.000	0.000	0.000
412	A	415	THR	0	0.040	0.013	45.352	0.003	0.003	0.000	0.000	0.000	0.000
413	A	416	LEU	0	0.032	0.003	48.534	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	417	TRP	0	0.010	0.002	44.463	0.000	0.000	0.000	0.000	0.000	0.000
415	A	418	GLN	0	0.004	0.010	48.445	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	GLN	0	-0.102	-0.054	51.553	0.001	0.001	0.000	0.000	0.000	0.000
417	A	420	GLU	-1	-0.895	-0.938	53.904	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	421	PHE	0	-0.025	-0.041	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	422	GLY	0	0.004	0.021	54.922	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	423	PHE	0	-0.028	0.005	47.920	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.050	0.008	51.251	0.002	0.002	0.000	0.000	0.000	0.000
422	A	425	PRO	0	0.050	-0.005	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	426	SER	0	-0.067	-0.028	45.672	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	427	ALA	0	-0.036	-0.024	46.835	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	428	GLY	0	0.073	0.033	45.315	0.002	0.002	0.000	0.000	0.000	0.000
426	A	429	ALA	0	-0.039	0.011	42.162	0.001	0.001	0.000	0.000	0.000	0.000
427	A	430	VAL	0	0.008	0.013	42.082	0.002	0.002	0.000	0.000	0.000	0.000
428	A	431	ALA	0	-0.015	-0.016	40.359	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	432	ILE	0	0.028	0.015	38.871	0.004	0.004	0.000	0.000	0.000	0.000
430	A	433	LEU	0	-0.043	-0.013	38.474	-0.008	-0.008	0.000	0.000	0.000	0.000
431	A	434	ARG	1	0.819	0.905	35.109	0.060	0.060	0.000	0.000	0.000	0.000
432	A	435	ASP	-1	-0.816	-0.934	37.377	-0.077	-0.077	0.000	0.000	0.000	0.000
433	A	436	ALA	0	-0.039	-0.028	38.829	0.004	0.004	0.000	0.000	0.000	0.000
434	A	437	ARG	1	0.806	0.918	39.714	0.046	0.046	0.000	0.000	0.000	0.000
435	A	438	PHE	0	-0.027	-0.019	43.279	0.005	0.005	0.000	0.000	0.000	0.000
436	A	439	THR	0	0.067	0.046	41.089	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	440	LEU	0	-0.025	0.007	42.776	0.003	0.003	0.000	0.000	0.000	0.000
438	A	441	VAL	0	0.009	-0.001	43.001	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	442	GLU	-1	-0.825	-0.903	44.543	-0.052	-0.052	0.000	0.000	0.000	0.000
440	A	443	PHE	0	0.006	-0.007	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.029	-0.005	46.015	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	445	ALA	0	-0.003	-0.002	47.923	0.000	0.000	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.941	-0.965	50.866	-0.039	-0.039	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.050	-0.018	50.207	0.003	0.003	0.000	0.000	0.000	0.000
445	A	448	PRO	0	0.001	0.002	51.968	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	449	PRO	0	0.046	0.040	49.459	0.001	0.001	0.000	0.000	0.000	0.000
447	A	450	MET	0	-0.063	-0.011	47.190	0.004	0.004	0.000	0.000	0.000	0.000
448	A	451	LEU	0	-0.045	-0.034	46.845	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	452	PHE	0	0.034	0.028	44.714	0.003	0.003	0.000	0.000	0.000	0.000
450	A	453	ASP	-1	-0.769	-0.890	45.897	-0.038	-0.038	0.000	0.000	0.000	0.000
451	A	454	HIS	0	0.004	-0.020	42.039	0.007	0.007	0.000	0.000	0.000	0.000
452	A	455	GLN	0	-0.069	-0.032	45.297	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	456	GLY	0	-0.045	-0.012	47.681	0.002	0.002	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.927	-0.981	49.560	-0.011	-0.011	0.000	0.000	0.000	0.000
455	A	458	GLY	0	0.045	0.028	46.224	0.003	0.003	0.000	0.000	0.000	0.000
456	A	459	GLU	-1	-0.865	-0.955	41.822	-0.020	-0.020	0.000	0.000	0.000	0.000
457	A	460	PHE	0	-0.062	-0.023	45.721	0.001	0.001	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.975	1.004	49.543	0.019	0.019	0.000	0.000	0.000	0.000
459	A	462	ASN	0	-0.011	-0.001	50.631	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	463	VAL	0	-0.054	-0.043	50.895	0.001	0.001	0.000	0.000	0.000	0.000
461	A	464	ALA	0	-0.009	-0.011	51.297	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	465	GLY	0	-0.004	0.003	53.092	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	466	ASP	-1	-0.884	-0.944	55.945	-0.026	-0.026	0.000	0.000	0.000	0.000
464	A	467	PRO	0	0.001	-0.012	56.719	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	468	ALA	0	-0.030	-0.007	57.421	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	469	HIS	1	0.844	0.928	51.974	0.033	0.033	0.000	0.000	0.000	0.000
467	A	470	ALA	0	0.067	0.043	52.821	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	471	ALA	0	-0.002	-0.010	53.421	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	472	ASP	-1	-0.848	-0.931	48.978	-0.051	-0.051	0.000	0.000	0.000	0.000
470	A	473	LEU	0	0.056	0.035	48.475	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	474	ALA	0	0.004	0.000	48.981	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	475	ARG	1	0.833	0.918	44.637	0.059	0.059	0.000	0.000	0.000	0.000
473	A	476	LEU	0	0.010	0.002	43.194	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	477	SER	0	0.060	0.010	44.026	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	478	ARG	1	0.899	0.961	45.382	0.067	0.067	0.000	0.000	0.000	0.000
476	A	479	GLN	0	-0.045	-0.021	39.384	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	480	MET	0	0.038	0.025	40.715	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	481	LEU	0	-0.018	-0.003	41.103	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	482	ARG	1	0.924	0.928	40.618	0.092	0.092	0.000	0.000	0.000	0.000
480	A	483	HIS	0	0.040	0.074	33.318	-0.008	-0.008	0.000	0.000	0.000	0.000
481	A	484	ARG	1	0.946	0.982	36.877	0.076	0.076	0.000	0.000	0.000	0.000
482	A	485	MET	0	-0.072	-0.039	38.372	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	486	ARG	1	0.917	0.949	35.500	0.126	0.126	0.000	0.000	0.000	0.000
484	A	487	ASN	0	-0.044	-0.017	32.216	-0.023	-0.023	0.000	0.000	0.000	0.000
485	A	488	MET	0	0.043	0.041	34.552	0.008	0.008	0.000	0.000	0.000	0.000
486	A	489	ASP	-1	-0.797	-0.880	32.550	-0.175	-0.175	0.000	0.000	0.000	0.000
487	A	490	HIS	0	-0.063	-0.041	30.221	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	491	THR	0	-0.094	-0.061	29.337	-0.020	-0.020	0.000	0.000	0.000	0.000
489	A	492	LEU	0	-0.016	-0.027	30.096	-0.012	-0.012	0.000	0.000	0.000	0.000
490	A	493	SER	0	0.003	0.007	32.843	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	494	LEU	0	0.032	0.034	29.823	0.004	0.004	0.000	0.000	0.000	0.000
492	A	495	CYS	0	-0.074	-0.019	31.736	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	496	SER	0	0.001	-0.014	33.003	0.014	0.014	0.000	0.000	0.000	0.000
494	A	497	ILE	0	-0.003	0.003	35.647	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	498	THR	0	-0.026	-0.028	36.568	0.006	0.006	0.000	0.000	0.000	0.000
496	A	499	HIS	0	-0.015	-0.023	39.095	0.004	0.004	0.000	0.000	0.000	0.000
497	A	500	GLU	-1	-0.897	-0.938	36.388	-0.192	-0.192	0.000	0.000	0.000	0.000
498	A	501	GLY	0	-0.016	-0.004	35.524	-0.008	-0.008	0.000	0.000	0.000	0.000
499	A	502	ALA	0	-0.018	-0.001	33.004	0.002	0.002	0.000	0.000	0.000	0.000
500	A	503	ARG	1	0.892	0.949	31.375	0.220	0.220	0.000	0.000	0.000	0.000
501	A	504	THR	0	0.046	0.015	26.926	0.020	0.020	0.000	0.000	0.000	0.000
502	A	505	GLN	0	0.003	0.020	29.290	-0.027	-0.027	0.000	0.000	0.000	0.000
503	A	506	ARG	1	0.981	0.995	20.059	0.490	0.490	0.000	0.000	0.000	0.000
504	A	507	ARG	1	0.853	0.932	26.406	0.232	0.232	0.000	0.000	0.000	0.000
505	A	508	TYR	0	-0.088	-0.058	24.085	0.019	0.019	0.000	0.000	0.000	0.000
506	A	509	ASP	-1	-0.922	-0.958	24.013	-0.333	-0.333	0.000	0.000	0.000	0.000

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