FMO DATABASE

FMODB ID: 5J45Z

Calculation Name: 5MLK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MLK

Chain ID: A

ChEMBL ID:

UniProt ID: P96890

Base Structure: X-ray

Registration Date: 2023-09-23

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8196766.758819
FMO2-HF: Nuclear repulsion	8027263.814434
FMO2-HF: Total energy	-169502.944385
FMO2-MP2: Total energy	-170007.534254

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:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

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.
-6.071	-2.764	0.36	-1.673	-1.991	0.005

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.015

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	12	ILE	0	0.001	-0.004	3.814	-1.165	1.457	-0.024	-1.408	-1.189	0.006
4	A	13	SER	0	-0.080	-0.039	6.306	0.321	0.321	0.000	0.000	0.000	0.000
5	A	14	LYS	1	0.867	0.923	8.325	0.364	0.364	0.000	0.000	0.000	0.000
6	A	15	VAL	0	0.002	0.004	9.806	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.012	0.022	11.782	0.089	0.089	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.013	-0.018	14.101	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	18	ALA	0	-0.005	0.006	16.591	0.048	0.048	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.056	-0.052	18.183	0.031	0.031	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.862	0.906	21.464	0.150	0.150	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.011	0.005	24.704	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.722	-0.835	25.901	-0.240	-0.240	0.000	0.000	0.000	0.000
14	A	23	ILE	0	0.009	0.022	21.016	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.038	0.018	21.019	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.013	0.006	21.220	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.777	0.870	21.171	0.339	0.339	0.000	0.000	0.000	0.000
18	A	27	VAL	0	0.001	-0.008	16.314	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.001	0.006	17.938	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.925	0.955	19.424	0.212	0.212	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.071	0.047	17.769	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	31	ALA	0	-0.022	-0.008	15.252	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.923	0.966	16.211	0.234	0.234	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.935	-0.959	18.958	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.083	-0.045	14.262	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.049	-0.015	14.910	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.087	-0.053	10.531	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.021	-0.003	12.600	0.042	0.042	0.000	0.000	0.000	0.000
29	A	38	SER	0	-0.020	-0.023	13.723	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.011	-0.005	14.693	0.043	0.043	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.002	0.004	17.122	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.015	0.003	18.782	0.019	0.019	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.013	0.007	21.476	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.042	0.028	25.174	0.011	0.011	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.912	-0.977	27.873	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	45	PRO	0	-0.041	-0.020	31.167	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	ASP	-1	-0.775	-0.827	28.245	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.003	-0.009	28.990	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.953	-0.974	29.935	-0.083	-0.083	0.000	0.000	0.000	0.000
40	A	49	SER	0	-0.018	0.003	28.266	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.003	-0.005	28.609	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	51	HIS	0	0.008	-0.019	22.622	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.033	-0.002	23.756	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.803	0.864	24.868	0.117	0.117	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.072	-0.015	24.032	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	ALA	0	-0.006	0.006	19.764	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.837	-0.900	18.176	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.871	-0.909	16.877	-0.142	-0.142	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.012	0.004	20.241	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.046	-0.025	18.778	0.024	0.024	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.003	0.004	22.264	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	61	LEU	0	-0.020	-0.015	20.993	0.006	0.006	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.023	0.014	24.823	0.011	0.011	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.007	-0.010	28.136	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	64	GLN	0	0.005	-0.014	30.623	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	65	THR	0	0.022	0.010	31.843	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	66	SER	0	0.073	0.030	27.673	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.017	-0.001	27.017	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.858	-0.908	27.972	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.001	-0.007	25.802	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.020	-0.043	22.656	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.037	-0.020	22.095	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.850	-0.913	23.394	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.023	-0.008	19.216	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	74	ALA	0	0.007	0.009	18.986	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.839	0.902	19.910	0.075	0.075	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.009	0.006	16.163	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.004	-0.010	13.834	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	78	ASP	-1	-0.887	-0.942	15.527	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	79	ALA	0	-0.012	-0.001	17.867	0.009	0.009	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.004	0.008	12.252	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	81	ALA	0	-0.003	-0.003	13.433	0.006	0.006	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.852	0.928	14.702	0.083	0.083	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.034	-0.019	14.864	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	84	GLY	0	-0.011	-0.003	12.533	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	85	ALA	0	-0.049	-0.014	10.784	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	86	ASN	0	0.032	0.004	4.068	0.033	0.099	-0.001	-0.011	-0.054	0.000
78	A	87	ALA	0	0.007	0.010	5.866	-0.270	-0.270	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.024	0.017	8.129	0.181	0.181	0.000	0.000	0.000	0.000
80	A	89	HIS	0	-0.003	0.006	11.491	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.025	0.020	13.774	0.075	0.075	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.003	0.006	16.617	0.054	0.054	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.057	-0.089	19.092	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	93	GLY	0	-0.005	-0.001	21.832	0.016	0.016	0.000	0.000	0.000	0.000
85	A	94	PHE	0	-0.011	-0.032	21.944	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.014	0.012	18.933	0.011	0.011	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.019	0.002	17.735	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.803	-0.904	18.094	-0.273	-0.273	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.001	0.005	19.232	0.031	0.031	0.000	0.000	0.000	0.000
90	A	99	ALA	0	0.042	0.015	17.509	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.834	-0.910	16.817	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	101	PHE	0	-0.033	-0.013	15.507	0.009	0.009	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.035	0.018	13.389	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.063	-0.042	12.208	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.025	0.020	12.979	0.038	0.038	0.000	0.000	0.000	0.000
96	A	105	VAL	0	-0.033	-0.017	9.259	0.028	0.028	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.033	-0.019	7.985	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	107	ASP	-1	-0.894	-0.948	8.922	0.195	0.195	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.084	-0.031	11.197	0.090	0.090	0.000	0.000	0.000	0.000
100	A	109	GLY	0	-0.050	-0.019	7.009	0.077	0.077	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.068	-0.020	5.693	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	111	ILE	0	-0.006	-0.017	2.687	-0.741	-0.141	0.386	-0.250	-0.735	-0.001
103	A	112	TRP	0	0.019	0.003	5.633	0.235	0.235	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.044	-0.025	8.970	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.002	-0.014	10.542	0.162	0.162	0.000	0.000	0.000	0.000
106	A	115	PRO	0	-0.037	0.015	11.639	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	116	SER	0	0.064	0.019	12.742	0.023	0.023	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.066	0.014	12.660	0.027	0.027	0.000	0.000	0.000	0.000
109	A	118	GLN	0	-0.051	-0.033	15.900	0.029	0.029	0.000	0.000	0.000	0.000
110	A	119	SER	0	0.049	0.025	16.874	0.004	0.004	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.027	-0.008	15.942	0.017	0.017	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.830	0.912	18.353	0.123	0.123	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.849	-0.927	21.754	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.037	-0.042	20.931	0.010	0.010	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.005	0.023	23.730	0.003	0.003	0.000	0.000	0.000	0.000
116	A	125	ASP	-1	-0.849	-0.902	25.159	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.896	0.948	27.937	0.116	0.116	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.033	0.020	30.962	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.014	0.004	26.033	0.006	0.006	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.039	0.021	27.335	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.894	0.950	28.291	0.078	0.078	0.000	0.000	0.000	0.000
122	A	131	HIS	0	-0.031	-0.003	30.153	0.000	0.000	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.028	-0.008	24.292	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.012	0.001	28.121	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.003	-0.008	30.122	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.870	0.916	25.912	0.094	0.094	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.003	0.018	27.675	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	GLN	0	-0.086	-0.027	29.608	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.007	0.010	30.957	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	139	PRO	0	-0.001	0.019	32.902	0.007	0.007	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.010	0.000	33.955	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.012	0.004	37.420	0.005	0.005	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.006	-0.005	39.990	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.067	0.009	40.401	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.033	-0.011	40.299	0.001	0.001	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.025	-0.012	37.254	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.869	-0.930	36.082	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.064	-0.058	36.182	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	VAL	0	-0.007	0.012	39.117	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.872	0.913	42.564	0.026	0.026	0.000	0.000	0.000	0.000
141	A	150	GLY	0	-0.003	-0.007	44.629	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.041	0.013	47.437	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.898	-0.954	49.549	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.844	-0.911	44.943	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.036	-0.011	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	VAL	0	0.020	0.009	48.083	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.024	0.017	50.256	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	PHE	0	-0.011	-0.005	44.295	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.004	-0.018	48.668	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.974	-0.980	50.680	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-1.016	-0.989	49.053	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	161	TYR	0	-0.070	-0.048	46.025	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	GLY	0	-0.024	0.008	49.644	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.068	-0.011	49.780	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.033	-0.028	48.295	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	ILE	0	0.032	0.012	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.024	-0.018	42.027	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	ILE	0	-0.001	0.009	42.553	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.904	0.947	36.376	0.088	0.088	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.071	0.034	35.755	0.002	0.002	0.000	0.000	0.000	0.000
161	A	170	ALA	0	-0.014	-0.017	34.750	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	171	HIS	1	0.806	0.876	31.050	0.065	0.065	0.000	0.000	0.000	0.000
163	A	172	GLY	0	0.093	0.037	31.509	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.038	-0.008	31.435	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.053	0.018	32.998	0.003	0.003	0.000	0.000	0.000	0.000
166	A	175	GLY	0	-0.017	-0.010	33.728	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	LYS	1	0.899	0.955	33.942	0.091	0.091	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.043	0.028	37.681	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.059	-0.029	39.208	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.822	0.909	41.167	0.056	0.056	0.000	0.000	0.000	0.000
171	A	180	VAL	0	0.004	0.001	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.004	0.008	46.778	0.002	0.002	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.806	0.854	49.048	0.053	0.053	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.008	0.002	52.544	0.002	0.002	0.000	0.000	0.000	0.000
175	A	184	ILE	0	0.096	0.029	53.881	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.894	-0.947	55.030	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.894	-0.928	52.669	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.025	-0.010	49.760	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	PRO	0	-0.013	-0.009	50.473	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.888	-0.941	50.894	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.014	0.008	48.186	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	191	TYR	0	0.022	0.002	43.924	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.828	-0.884	45.892	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.023	-0.029	46.498	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.023	-0.007	42.691	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.029	0.024	41.877	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.839	0.907	41.790	0.039	0.039	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.859	-0.922	41.514	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.016	-0.006	37.943	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.035	-0.033	37.356	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	200	ALA	0	-0.045	-0.018	38.150	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.083	-0.029	35.802	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	PHE	0	-0.004	-0.012	32.393	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.018	0.028	33.311	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.857	0.919	31.389	0.057	0.057	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.051	0.026	36.449	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	206	GLU	-1	-0.867	-0.939	36.878	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	207	CYS	0	-0.020	-0.004	37.795	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	208	TYR	0	0.004	0.019	34.818	0.002	0.002	0.000	0.000	0.000	0.000
200	A	209	VAL	0	0.009	0.005	39.811	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.861	-0.941	38.240	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.986	0.999	42.217	0.063	0.063	0.000	0.000	0.000	0.000
203	A	212	TYR	0	-0.031	-0.013	42.700	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.005	-0.006	40.861	0.003	0.003	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.766	-0.890	44.097	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.836	0.925	45.342	0.061	0.061	0.000	0.000	0.000	0.000
207	A	216	PRO	0	0.024	0.036	40.588	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.842	0.890	39.150	0.102	0.102	0.000	0.000	0.000	0.000
209	A	218	HIS	0	-0.006	-0.004	31.549	0.009	0.009	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.008	-0.009	33.787	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	GLH	0	-0.026	-0.034	29.211	0.002	0.002	0.000	0.000	0.000	0.000
212	A	221	ALA	0	0.012	-0.004	27.852	0.002	0.002	0.000	0.000	0.000	0.000
213	A	222	GLN	0	-0.015	0.000	21.710	0.012	0.012	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.012	-0.006	20.455	0.007	0.007	0.000	0.000	0.000	0.000
215	A	224	ILE	0	-0.003	0.004	17.045	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.002	0.009	17.050	0.035	0.035	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.656	-0.816	12.603	-0.575	-0.575	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.043	-0.040	6.906	0.291	0.291	0.000	0.000	0.000	0.000
219	A	228	HIS	0	-0.103	-0.061	9.614	0.233	0.233	0.000	0.000	0.000	0.000
220	A	229	GLY	0	-0.021	0.002	14.076	0.068	0.068	0.000	0.000	0.000	0.000
221	A	230	ASN	0	-0.085	-0.060	15.965	0.094	0.094	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.013	-0.009	17.764	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.004	0.018	20.423	0.033	0.033	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.052	-0.029	22.500	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.000	-0.005	23.450	0.009	0.009	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.052	0.024	25.393	0.013	0.013	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.043	-0.027	28.460	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	ARG	1	0.809	0.873	25.537	0.233	0.233	0.000	0.000	0.000	0.000
229	A	238	ASP	-1	-0.783	-0.863	32.435	-0.111	-0.111	0.000	0.000	0.000	0.000
230	A	239	CYS	0	-0.012	-0.002	32.646	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	240	SER	0	0.018	-0.020	35.415	0.004	0.004	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.002	0.027	38.790	0.006	0.006	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.008	-0.025	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.969	0.982	38.536	0.085	0.085	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.838	0.895	39.132	0.070	0.070	0.000	0.000	0.000	0.000
236	A	245	TYR	0	0.008	0.006	35.295	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	GLN	0	-0.036	0.002	34.141	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	247	LYS	1	0.804	0.898	29.626	0.177	0.177	0.000	0.000	0.000	0.000
239	A	248	LEU	0	-0.001	0.001	34.852	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	VAL	0	0.003	-0.002	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.811	-0.899	32.105	-0.159	-0.159	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.779	-0.852	34.734	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.011	0.030	31.899	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	253	PRO	0	0.071	0.017	33.491	0.002	0.002	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.008	0.017	34.419	0.006	0.006	0.000	0.000	0.000	0.000
246	A	255	PRO	0	0.018	0.016	36.248	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	PHE	0	0.031	0.018	39.804	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	LEU	0	-0.001	0.015	36.900	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	THR	0	0.006	-0.001	40.797	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	259	ASP	-1	-0.842	-0.935	38.798	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	260	PHE	0	-0.042	-0.026	37.999	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	261	GLN	0	0.016	0.001	38.171	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.897	0.953	34.711	0.118	0.118	0.000	0.000	0.000	0.000
254	A	263	LYS	1	0.937	0.983	33.588	0.100	0.100	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.867	-0.931	33.253	-0.109	-0.109	0.000	0.000	0.000	0.000
256	A	265	ILE	0	-0.026	0.002	31.103	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.043	-0.043	29.295	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.895	-0.959	28.378	-0.140	-0.140	0.000	0.000	0.000	0.000
259	A	268	SER	0	-0.047	-0.037	28.730	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	269	ALA	0	0.038	0.026	26.318	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	270	LYS	1	0.906	0.948	24.029	0.183	0.183	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.824	0.887	23.961	0.109	0.109	0.000	0.000	0.000	0.000
263	A	272	ILE	0	0.027	0.016	24.797	0.003	0.003	0.000	0.000	0.000	0.000
264	A	273	CYS	0	-0.035	-0.010	20.526	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.873	0.931	20.567	0.197	0.197	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.870	-0.894	21.601	-0.095	-0.095	0.000	0.000	0.000	0.000
267	A	276	ALA	0	-0.052	-0.025	21.462	0.013	0.013	0.000	0.000	0.000	0.000
268	A	277	HIS	0	-0.058	-0.027	15.240	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	278	TYR	0	-0.045	-0.028	16.583	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	279	HIS	0	0.003	-0.003	10.971	0.035	0.035	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.003	-0.003	14.472	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	281	ALA	0	-0.015	-0.021	15.316	0.034	0.034	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.055	0.044	18.326	0.025	0.025	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.063	-0.045	20.863	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	284	VAL	0	-0.013	0.017	24.590	0.007	0.007	0.000	0.000	0.000	0.000
276	A	285	GLU	-1	-0.781	-0.910	27.048	-0.162	-0.162	0.000	0.000	0.000	0.000
277	A	286	TYR	0	-0.001	-0.019	29.911	0.002	0.002	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.021	-0.006	33.810	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	VAL	0	-0.017	-0.010	37.462	0.000	0.000	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.012	0.010	40.056	0.002	0.002	0.000	0.000	0.000	0.000
281	A	290	GLN	0	-0.006	-0.018	43.577	0.000	0.000	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.910	-0.946	46.004	-0.067	-0.067	0.000	0.000	0.000	0.000
283	A	292	GLY	0	-0.029	-0.014	43.541	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.008	0.006	41.226	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	ILE	0	0.012	0.006	35.524	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	SER	0	0.019	0.002	37.170	0.006	0.006	0.000	0.000	0.000	0.000
287	A	296	PHE	0	-0.005	-0.012	28.506	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	297	LEU	0	-0.067	-0.019	32.343	0.009	0.009	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.901	-0.964	28.528	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	299	VAL	0	0.018	0.013	23.020	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.090	-0.032	24.031	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	THR	0	0.068	0.034	18.226	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	302	ARG	1	0.853	0.938	18.449	0.184	0.184	0.000	0.000	0.000	0.000
294	A	303	LEU	0	0.026	0.021	18.906	0.015	0.015	0.000	0.000	0.000	0.000
295	A	304	GLN	0	0.001	-0.006	20.531	0.015	0.015	0.000	0.000	0.000	0.000
296	A	305	VAL	0	0.027	0.013	24.281	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.716	-0.802	26.495	-0.199	-0.199	0.000	0.000	0.000	0.000
298	A	307	HIS	0	-0.077	-0.041	23.369	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	308	PRO	0	0.069	0.034	25.762	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	309	VAL	0	0.006	0.010	27.560	0.004	0.004	0.000	0.000	0.000	0.000
301	A	310	THR	0	0.005	0.009	25.916	0.008	0.008	0.000	0.000	0.000	0.000
302	A	311	GLU	-1	-0.766	-0.846	22.713	-0.328	-0.328	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.867	-0.926	26.716	-0.207	-0.207	0.000	0.000	0.000	0.000
304	A	313	THR	0	-0.103	-0.043	30.209	0.008	0.008	0.000	0.000	0.000	0.000
305	A	314	ALA	0	0.004	0.000	26.720	0.009	0.009	0.000	0.000	0.000	0.000
306	A	315	GLY	0	-0.025	0.004	27.436	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	316	ILE	0	-0.029	-0.016	21.225	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.785	-0.893	20.177	-0.412	-0.412	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.001	-0.026	19.515	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	319	VAL	0	-0.005	0.006	16.377	-0.053	-0.053	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.010	0.005	15.394	-0.115	-0.115	0.000	0.000	0.000	0.000
312	A	321	GLN	0	-0.027	-0.018	14.611	-0.144	-0.144	0.000	0.000	0.000	0.000
313	A	322	GLN	0	0.034	0.028	13.658	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	323	PHE	0	0.012	0.009	10.665	-0.177	-0.177	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.915	0.962	9.621	0.362	0.362	0.000	0.000	0.000	0.000
316	A	325	ILE	0	-0.017	0.000	9.565	-0.239	-0.239	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.005	0.001	7.538	-0.109	-0.109	0.000	0.000	0.000	0.000
318	A	327	ASN	0	-0.001	0.003	5.247	-1.509	-1.509	0.000	0.000	0.000	0.000
319	A	328	GLY	0	-0.003	0.013	5.192	-0.617	-0.598	-0.001	-0.004	-0.013	0.000
320	A	329	GLU	-1	-0.922	-0.943	6.967	-0.910	-0.910	0.000	0.000	0.000	0.000
321	A	330	LYS	1	0.921	0.956	9.724	0.408	0.408	0.000	0.000	0.000	0.000
322	A	331	LEU	0	-0.017	-0.016	13.085	-0.041	-0.041	0.000	0.000	0.000	0.000
323	A	332	ASP	-1	-0.920	-0.960	15.976	-0.479	-0.479	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.023	-0.001	17.800	0.046	0.046	0.000	0.000	0.000	0.000
325	A	334	THR	0	-0.005	-0.019	20.766	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.999	-0.997	22.933	-0.152	-0.152	0.000	0.000	0.000	0.000
327	A	336	ASP	-1	-0.781	-0.887	25.578	-0.222	-0.222	0.000	0.000	0.000	0.000
328	A	337	PRO	0	0.004	0.022	25.457	0.012	0.012	0.000	0.000	0.000	0.000
329	A	338	THR	0	-0.034	-0.024	28.338	0.011	0.011	0.000	0.000	0.000	0.000
330	A	339	PRO	0	-0.026	0.003	31.739	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	340	ARG	1	0.949	0.959	32.823	0.148	0.148	0.000	0.000	0.000	0.000
332	A	341	GLY	0	-0.006	0.005	34.646	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	342	HIS	0	-0.044	-0.049	36.284	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	ALA	0	0.015	-0.001	33.393	0.002	0.002	0.000	0.000	0.000	0.000
335	A	344	ILE	0	-0.051	-0.026	35.479	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.814	-0.927	30.299	-0.188	-0.188	0.000	0.000	0.000	0.000
337	A	346	PHE	0	-0.030	-0.025	34.541	0.007	0.007	0.000	0.000	0.000	0.000
338	A	347	ARG	1	0.896	0.947	29.956	0.157	0.157	0.000	0.000	0.000	0.000
339	A	348	ILE	0	-0.031	-0.012	34.806	0.010	0.010	0.000	0.000	0.000	0.000
340	A	349	ASN	0	0.058	0.021	34.928	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	350	GLY	0	0.014	-0.002	37.031	0.006	0.006	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.886	-0.962	37.758	-0.100	-0.100	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.774	-0.892	41.404	-0.067	-0.067	0.000	0.000	0.000	0.000
344	A	353	ALA	0	0.008	0.014	44.897	0.002	0.002	0.000	0.000	0.000	0.000
345	A	354	GLY	0	0.049	0.039	46.116	0.002	0.002	0.000	0.000	0.000	0.000
346	A	355	ARG	1	0.834	0.900	47.835	0.061	0.061	0.000	0.000	0.000	0.000
347	A	356	ASN	0	-0.039	-0.026	46.647	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	357	PHE	0	-0.011	-0.014	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	358	LEU	0	-0.022	0.005	41.813	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	359	PRO	0	0.041	0.019	39.033	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ALA	0	-0.041	-0.029	41.154	0.005	0.005	0.000	0.000	0.000	0.000
352	A	361	PRO	0	-0.035	-0.011	39.896	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	362	GLY	0	0.029	0.020	40.917	0.005	0.005	0.000	0.000	0.000	0.000
354	A	363	PRO	0	-0.013	0.006	40.755	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	364	VAL	0	0.050	0.018	37.457	0.001	0.001	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.031	-0.015	40.686	0.001	0.001	0.000	0.000	0.000	0.000
357	A	366	LYS	1	0.896	0.950	42.762	0.072	0.072	0.000	0.000	0.000	0.000
358	A	367	PHE	0	0.030	0.007	35.234	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	368	HIS	0	-0.052	-0.029	39.743	0.000	0.000	0.000	0.000	0.000	0.000
360	A	369	PRO	0	0.003	0.015	36.473	0.002	0.002	0.000	0.000	0.000	0.000
361	A	370	PRO	0	0.033	0.031	38.218	0.002	0.002	0.000	0.000	0.000	0.000
362	A	371	SER	0	-0.001	-0.019	38.120	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	372	GLY	0	0.021	0.015	38.777	0.005	0.005	0.000	0.000	0.000	0.000
364	A	373	PRO	0	-0.006	-0.023	38.719	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	374	GLY	0	0.040	0.009	37.360	0.005	0.005	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.045	0.013	36.385	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.788	0.873	25.331	0.240	0.240	0.000	0.000	0.000	0.000
368	A	377	VAL	0	-0.023	-0.019	32.459	0.005	0.005	0.000	0.000	0.000	0.000
369	A	378	ASP	-1	-0.814	-0.876	26.927	-0.235	-0.235	0.000	0.000	0.000	0.000
370	A	379	SER	0	-0.020	-0.039	29.602	0.006	0.006	0.000	0.000	0.000	0.000
371	A	380	GLY	0	0.026	0.005	28.907	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.053	-0.013	29.779	0.006	0.006	0.000	0.000	0.000	0.000
373	A	382	GLU	-1	-0.857	-0.912	33.064	-0.123	-0.123	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.010	-0.011	35.556	0.004	0.004	0.000	0.000	0.000	0.000
375	A	384	GLY	0	-0.005	0.001	38.188	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	385	SER	0	0.014	0.014	34.748	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	386	VAL	0	0.013	0.004	36.158	0.005	0.005	0.000	0.000	0.000	0.000
378	A	387	ILE	0	-0.022	0.006	35.560	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	388	GLY	0	0.049	0.020	36.289	0.007	0.007	0.000	0.000	0.000	0.000
380	A	389	GLY	0	-0.013	-0.024	36.977	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	390	GLN	0	-0.013	-0.002	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	391	PHE	0	-0.028	-0.021	29.096	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	392	ASP	-1	-0.878	-0.945	30.386	-0.133	-0.133	0.000	0.000	0.000	0.000
384	A	393	SER	0	-0.024	-0.008	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	394	MET	0	-0.014	0.016	29.935	0.005	0.005	0.000	0.000	0.000	0.000
386	A	395	LEU	0	-0.030	-0.011	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	396	ALA	0	-0.022	-0.022	31.644	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	397	LYS	1	0.830	0.912	26.312	0.230	0.230	0.000	0.000	0.000	0.000
389	A	398	LEU	0	-0.027	-0.005	32.682	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.024	0.005	30.246	0.002	0.002	0.000	0.000	0.000	0.000
391	A	400	VAL	0	-0.024	-0.017	34.044	0.003	0.003	0.000	0.000	0.000	0.000
392	A	401	HIS	0	-0.026	-0.021	34.545	0.001	0.001	0.000	0.000	0.000	0.000
393	A	402	GLY	0	-0.001	-0.018	36.699	0.006	0.006	0.000	0.000	0.000	0.000
394	A	403	ALA	0	-0.019	-0.015	38.794	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	404	ASP	-1	-0.834	-0.917	40.674	-0.094	-0.094	0.000	0.000	0.000	0.000
396	A	405	ARG	1	0.806	0.884	41.069	0.100	0.100	0.000	0.000	0.000	0.000
397	A	406	ALA	0	0.016	0.011	42.200	0.001	0.001	0.000	0.000	0.000	0.000
398	A	407	GLU	-1	-0.888	-0.936	42.446	-0.100	-0.100	0.000	0.000	0.000	0.000
399	A	408	ALA	0	-0.011	-0.009	39.545	0.000	0.000	0.000	0.000	0.000	0.000
400	A	409	LEU	0	0.030	0.010	41.425	0.000	0.000	0.000	0.000	0.000	0.000
401	A	410	ALA	0	-0.049	-0.023	43.824	0.002	0.002	0.000	0.000	0.000	0.000
402	A	411	ARG	1	0.868	0.923	39.695	0.112	0.112	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.037	0.033	40.971	0.000	0.000	0.000	0.000	0.000	0.000
404	A	413	ARG	1	0.904	0.953	42.325	0.082	0.082	0.000	0.000	0.000	0.000
405	A	414	ARG	1	0.873	0.942	41.491	0.101	0.101	0.000	0.000	0.000	0.000
406	A	415	ALA	0	0.027	0.005	40.541	0.002	0.002	0.000	0.000	0.000	0.000
407	A	416	LEU	0	0.032	0.002	40.537	0.000	0.000	0.000	0.000	0.000	0.000
408	A	417	ASN	0	-0.075	-0.023	43.371	0.004	0.004	0.000	0.000	0.000	0.000
409	A	418	GLU	-1	-0.950	-0.973	43.792	-0.088	-0.088	0.000	0.000	0.000	0.000
410	A	419	PHE	0	-0.037	-0.011	36.988	0.000	0.000	0.000	0.000	0.000	0.000
411	A	420	GLY	0	-0.001	0.007	42.758	0.004	0.004	0.000	0.000	0.000	0.000
412	A	421	VAL	0	-0.020	-0.012	40.043	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	422	GLU	-1	-0.920	-0.962	42.921	-0.064	-0.064	0.000	0.000	0.000	0.000
414	A	423	GLY	0	-0.020	-0.022	43.874	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	424	LEU	0	-0.019	-0.003	39.630	0.002	0.002	0.000	0.000	0.000	0.000
416	A	425	ALA	0	0.005	0.013	44.163	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	426	THR	0	0.031	0.016	40.584	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	427	VAL	0	0.015	0.013	39.277	0.005	0.005	0.000	0.000	0.000	0.000
419	A	428	ILE	0	0.025	0.011	40.577	0.000	0.000	0.000	0.000	0.000	0.000
420	A	429	PRO	0	-0.020	-0.021	43.010	0.001	0.001	0.000	0.000	0.000	0.000
421	A	430	PHE	0	0.040	0.021	41.221	0.002	0.002	0.000	0.000	0.000	0.000
422	A	431	HIS	0	-0.001	-0.010	38.383	0.003	0.003	0.000	0.000	0.000	0.000
423	A	432	ARG	1	0.867	0.920	43.214	0.080	0.080	0.000	0.000	0.000	0.000
424	A	433	ALA	0	-0.006	0.011	46.273	0.002	0.002	0.000	0.000	0.000	0.000
425	A	434	VAL	0	0.027	0.017	42.729	0.001	0.001	0.000	0.000	0.000	0.000
426	A	435	VAL	0	-0.015	-0.005	42.938	0.000	0.000	0.000	0.000	0.000	0.000
427	A	436	SER	0	-0.057	-0.045	45.602	0.000	0.000	0.000	0.000	0.000	0.000
428	A	437	ASP	-1	-0.813	-0.898	48.247	-0.066	-0.066	0.000	0.000	0.000	0.000
429	A	438	PRO	0	0.007	-0.010	49.006	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	439	ALA	0	0.027	0.025	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	440	PHE	0	0.047	0.012	40.376	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	441	ILE	0	-0.064	-0.032	45.457	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	442	GLY	0	-0.019	-0.002	47.400	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	443	ASP	-1	-0.863	-0.951	49.116	-0.065	-0.065	0.000	0.000	0.000	0.000
435	A	444	ALA	0	-0.059	-0.041	48.587	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	445	ASN	0	-0.067	-0.034	48.331	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	446	GLY	0	0.021	0.014	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	447	PHE	0	-0.058	-0.009	41.085	0.002	0.002	0.000	0.000	0.000	0.000
439	A	448	SER	0	-0.019	-0.020	47.190	0.002	0.002	0.000	0.000	0.000	0.000
440	A	449	VAL	0	-0.042	0.000	42.759	0.002	0.002	0.000	0.000	0.000	0.000
441	A	450	HIS	0	-0.006	-0.031	42.543	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	451	THR	0	0.026	0.015	38.555	0.002	0.002	0.000	0.000	0.000	0.000
443	A	452	ARG	1	0.932	0.971	41.270	0.070	0.070	0.000	0.000	0.000	0.000
444	A	453	TRP	0	0.000	0.040	44.403	0.001	0.001	0.000	0.000	0.000	0.000
445	A	454	ILE	0	0.035	0.011	41.352	0.003	0.003	0.000	0.000	0.000	0.000
446	A	455	GLU	-1	-0.912	-0.951	44.637	-0.069	-0.069	0.000	0.000	0.000	0.000
447	A	456	THR	0	-0.104	-0.082	46.705	0.003	0.003	0.000	0.000	0.000	0.000
448	A	457	GLU	-1	-0.851	-0.919	49.117	-0.063	-0.063	0.000	0.000	0.000	0.000
449	A	458	TRP	0	-0.015	0.014	47.240	0.001	0.001	0.000	0.000	0.000	0.000
450	A	459	ASN	0	-0.002	-0.002	49.940	0.002	0.002	0.000	0.000	0.000	0.000
451	A	460	ASN	0	-0.039	-0.016	49.178	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	461	THR	0	0.009	-0.004	51.616	0.002	0.002	0.000	0.000	0.000	0.000
453	A	462	ILE	0	-0.072	-0.036	48.083	0.000	0.000	0.000	0.000	0.000	0.000
454	A	463	GLU	-1	-0.903	-0.951	51.362	-0.050	-0.050	0.000	0.000	0.000	0.000
455	A	464	PRO	0	-0.075	-0.037	50.580	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	465	PHE	0	-0.034	-0.012	47.841	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)