FMO DATABASE

FMODB ID: 52RYZ

Calculation Name: 5K5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K5U

Chain ID: A

ChEMBL ID:

UniProt ID: N1P8Q8

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	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8290252.049999
FMO2-HF: Nuclear repulsion	8119206.825243
FMO2-HF: Total energy	-171045.224756
FMO2-MP2: Total energy	-171544.572274

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:13:THR)

Summations of interaction energy for fragment #1(A:13:THR)

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.
-8.09	-2.769	4.437	-3.766	-5.994	-0.019

Interaction energy analysis for fragmet #1(A:13:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.018

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	15	LEU	0	-0.030	-0.012	2.891	-3.576	-0.962	0.264	-1.315	-1.563	-0.006
4	A	16	LEU	0	0.020	0.016	5.028	0.488	0.553	-0.001	-0.003	-0.061	0.000
5	A	17	VAL	0	-0.006	-0.014	8.543	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	18	SER	0	-0.044	-0.047	11.478	0.115	0.115	0.000	0.000	0.000	0.000
7	A	19	LEU	0	0.014	0.017	15.095	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	20	LYS	1	0.835	0.920	17.719	0.297	0.297	0.000	0.000	0.000	0.000
9	A	21	VAL	0	0.018	0.014	20.658	0.005	0.005	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.011	-0.011	23.133	0.020	0.020	0.000	0.000	0.000	0.000
11	A	23	VAL	0	-0.011	0.003	26.924	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	24	ILE	0	-0.021	-0.009	29.445	0.010	0.010	0.000	0.000	0.000	0.000
13	A	25	GLN	0	0.003	0.005	33.113	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	26	LEU	0	0.006	-0.004	36.024	0.004	0.004	0.000	0.000	0.000	0.000
15	A	27	ASN	0	0.008	-0.022	39.357	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.028	0.007	40.458	0.004	0.004	0.000	0.000	0.000	0.000
17	A	29	GLN	0	-0.015	-0.043	43.426	0.003	0.003	0.000	0.000	0.000	0.000
18	A	30	ILE	0	0.052	0.038	46.897	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.023	0.026	48.261	0.003	0.003	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.023	0.002	47.198	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.065	0.053	43.533	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.857	-0.934	44.420	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.051	-0.036	45.637	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	36	THR	0	0.009	-0.003	41.220	0.000	0.000	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.028	0.031	40.616	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	38	LYS	1	0.926	0.961	41.196	0.062	0.062	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.792	0.862	42.619	0.071	0.071	0.000	0.000	0.000	0.000
28	A	40	THR	0	0.028	0.014	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	41	TRP	0	0.040	0.004	35.218	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	42	SER	0	-0.043	-0.013	39.076	0.000	0.000	0.000	0.000	0.000	0.000
31	A	43	ILE	0	0.049	0.035	35.571	0.002	0.002	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.022	0.008	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.839	-0.899	35.191	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	46	LYS	1	0.813	0.896	37.422	0.075	0.075	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.017	0.016	31.215	0.000	0.000	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.082	-0.056	32.499	0.000	0.000	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.817	0.892	33.851	0.084	0.084	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.007	0.018	32.568	0.008	0.008	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.005	-0.011	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.053	-0.033	29.526	0.004	0.004	0.000	0.000	0.000	0.000
41	A	53	TYR	0	0.000	0.000	29.083	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.010	0.001	23.937	0.001	0.001	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.806	0.899	22.295	0.234	0.234	0.000	0.000	0.000	0.000
44	A	56	PRO	0	0.029	0.025	23.775	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.780	-0.888	19.832	-0.295	-0.295	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.010	0.000	21.140	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	59	ILE	0	0.005	0.007	23.381	0.012	0.012	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.030	-0.005	26.581	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	61	PHE	0	0.024	-0.005	28.667	0.012	0.012	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.025	-0.021	32.078	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.724	-0.857	34.529	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.030	-0.005	35.830	0.005	0.005	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.005	0.004	35.975	0.006	0.006	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.013	-0.019	38.110	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	THR	0	-0.006	-0.013	41.052	0.002	0.002	0.000	0.000	0.000	0.000
56	A	68	GLY	0	-0.007	0.022	42.881	0.004	0.004	0.000	0.000	0.000	0.000
57	A	69	TYR	0	-0.064	-0.095	39.635	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.024	-0.040	43.394	0.000	0.000	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.025	-0.011	43.940	0.003	0.003	0.000	0.000	0.000	0.000
60	A	72	HIS	0	-0.068	-0.048	48.072	0.001	0.001	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.018	0.013	50.985	0.001	0.001	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.907	0.943	46.470	0.067	0.067	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.856	0.932	49.593	0.046	0.046	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.844	-0.939	50.485	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	77	ILE	0	0.000	0.003	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	78	LEU	0	0.029	0.019	46.599	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	79	PRO	0	-0.079	-0.040	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	80	TYR	0	-0.063	-0.038	44.865	0.000	0.000	0.000	0.000	0.000	0.000
69	A	81	VAL	0	-0.014	0.021	42.610	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.061	-0.032	38.754	0.002	0.002	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.887	0.955	38.565	0.094	0.094	0.000	0.000	0.000	0.000
72	A	84	LYS	1	0.859	0.926	32.708	0.132	0.132	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.896	-0.967	34.014	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.907	-0.946	35.907	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.030	0.011	39.123	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.001	-0.017	39.484	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	89	SER	0	0.029	0.006	36.831	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	90	PHE	0	0.044	0.041	32.470	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.792	-0.910	34.810	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.050	0.003	35.806	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	93	ALA	0	0.037	0.011	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	94	LYS	1	0.818	0.928	31.283	0.106	0.106	0.000	0.000	0.000	0.000
83	A	95	SER	0	0.011	-0.010	32.273	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.078	-0.045	30.277	0.002	0.002	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.006	-0.008	27.860	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.815	-0.912	28.521	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.852	0.944	30.718	0.106	0.106	0.000	0.000	0.000	0.000
88	A	100	PHE	0	-0.050	-0.037	28.015	0.007	0.007	0.000	0.000	0.000	0.000
89	A	101	GLN	0	-0.077	-0.042	25.220	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	102	CYS	0	-0.074	-0.009	23.592	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	103	TYR	0	0.007	-0.022	19.221	0.018	0.018	0.000	0.000	0.000	0.000
92	A	104	THR	0	-0.038	-0.027	24.570	0.008	0.008	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.024	-0.004	24.264	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	ILE	0	0.011	-0.006	28.613	0.006	0.006	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.030	0.022	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	108	TYR	0	-0.131	-0.092	33.717	0.007	0.007	0.000	0.000	0.000	0.000
97	A	109	PRO	0	0.056	0.031	37.085	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.735	-0.812	35.305	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.806	-0.908	38.965	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.764	-0.875	38.756	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	113	ASP	-1	-0.831	-0.923	40.174	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.898	-0.927	39.738	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	115	GLN	0	-0.102	-0.044	43.561	0.007	0.007	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.818	0.936	39.746	0.092	0.092	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.020	0.001	41.619	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	118	TYR	0	0.007	-0.030	36.529	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	119	ASN	0	-0.067	-0.047	36.114	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	120	SER	0	0.034	-0.013	33.505	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	121	ALA	0	-0.033	-0.019	29.963	0.003	0.003	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.009	0.031	29.806	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	123	VAL	0	-0.022	-0.022	24.045	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.009	0.001	27.363	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.059	0.027	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.011	0.010	22.777	0.018	0.018	0.000	0.000	0.000	0.000
115	A	127	GLN	0	-0.019	-0.014	22.985	0.011	0.011	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.028	0.029	27.811	0.011	0.011	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.007	0.003	28.701	0.011	0.011	0.000	0.000	0.000	0.000
118	A	130	GLN	0	0.008	-0.019	27.943	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.045	-0.022	22.131	0.001	0.001	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.024	-0.019	24.532	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	133	ASN	0	0.025	-0.004	26.678	0.013	0.013	0.000	0.000	0.000	0.000
122	A	134	TYR	0	-0.038	-0.011	27.240	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.808	0.887	29.213	0.125	0.125	0.000	0.000	0.000	0.000
124	A	136	LYS	1	0.749	0.859	31.272	0.092	0.092	0.000	0.000	0.000	0.000
125	A	137	THR	0	0.002	-0.013	30.007	0.004	0.004	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.045	-0.032	31.691	0.006	0.006	0.000	0.000	0.000	0.000
127	A	139	LEU	0	0.034	0.021	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	TYR	0	-0.013	-0.024	38.172	0.004	0.004	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.781	-0.892	40.378	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	142	THR	0	-0.002	-0.005	42.778	0.002	0.002	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.721	-0.819	38.945	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.041	-0.019	42.694	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	ASN	0	-0.048	-0.019	45.557	0.003	0.003	0.000	0.000	0.000	0.000
134	A	146	TRP	0	-0.032	-0.036	40.131	0.001	0.001	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.910	-0.955	45.833	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.092	-0.019	39.243	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.840	-0.920	38.964	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.812	-0.890	35.827	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.017	-0.025	29.521	0.003	0.003	0.000	0.000	0.000	0.000
140	A	152	PRO	0	0.060	0.032	33.033	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.938	-0.978	28.187	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	154	GLY	0	-0.054	-0.039	28.311	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.002	-0.003	25.449	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	156	GLN	0	0.044	0.034	24.109	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.047	-0.027	18.797	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	158	PHE	0	0.003	0.004	19.948	0.007	0.007	0.000	0.000	0.000	0.000
147	A	159	PRO	0	0.021	0.013	16.625	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.012	-0.003	16.423	0.060	0.060	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.824	-0.882	15.401	-0.605	-0.605	0.000	0.000	0.000	0.000
150	A	162	PHE	0	0.014	0.003	14.759	0.081	0.081	0.000	0.000	0.000	0.000
151	A	163	SER	0	-0.013	-0.012	14.387	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.742	0.838	14.376	0.425	0.425	0.000	0.000	0.000	0.000
153	A	165	CYS	0	0.057	0.054	13.817	0.056	0.056	0.000	0.000	0.000	0.000
154	A	166	ALA	0	0.001	0.002	8.685	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.798	0.895	8.455	0.488	0.488	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.028	0.010	3.086	-0.796	-0.435	0.083	-0.081	-0.364	0.000
157	A	169	SER	0	-0.017	-0.027	5.478	0.272	0.272	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.029	-0.008	7.377	0.129	0.129	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.747	-0.831	8.764	-0.419	-0.419	0.000	0.000	0.000	0.000
160	A	172	ASP	-1	-0.841	-0.915	10.932	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.024	-0.016	13.702	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	174	TYR	0	0.009	0.015	11.684	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	175	ASN	0	-0.041	-0.034	10.575	0.009	0.009	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.868	0.915	7.303	0.508	0.508	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.803	-0.885	10.895	-0.427	-0.427	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.036	-0.024	9.141	-0.196	-0.196	0.000	0.000	0.000	0.000
167	A	179	THR	0	0.014	0.002	11.229	0.088	0.088	0.000	0.000	0.000	0.000
168	A	180	LEU	0	-0.050	-0.011	11.484	-0.186	-0.186	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.846	0.913	13.472	0.516	0.516	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.018	0.010	15.183	0.022	0.022	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.015	-0.042	18.524	0.020	0.020	0.000	0.000	0.000	0.000
172	A	184	ILE	0	-0.012	-0.005	21.694	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.006	0.011	25.370	0.003	0.003	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.012	-0.004	27.941	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	CYS	0	0.002	-0.003	31.516	0.009	0.009	0.000	0.000	0.000	0.000
176	A	188	MET	0	0.021	0.050	32.886	0.000	0.000	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.712	-0.821	29.521	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.026	-0.019	28.426	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	191	SER	0	-0.034	-0.031	30.595	0.005	0.005	0.000	0.000	0.000	0.000
180	A	192	PRO	0	-0.029	-0.010	32.946	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	TYR	0	-0.057	-0.073	34.433	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	LYS	1	0.905	0.947	35.883	0.076	0.076	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.024	-0.009	38.435	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	MET	0	-0.056	-0.025	39.320	0.004	0.004	0.000	0.000	0.000	0.000
185	A	197	ALA	0	-0.011	0.013	35.235	0.003	0.003	0.000	0.000	0.000	0.000
186	A	198	PRO	0	-0.003	-0.014	35.234	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	PHE	0	0.055	0.026	32.855	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.026	-0.031	31.875	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	201	HIS	0	0.050	0.021	30.256	0.001	0.001	0.000	0.000	0.000	0.000
190	A	202	PHE	0	-0.056	-0.016	27.234	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.728	-0.844	26.816	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	204	PHE	0	0.076	0.052	24.606	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.002	-0.019	23.511	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	206	SER	0	0.012	-0.024	22.110	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.024	0.001	21.846	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	208	CYS	0	-0.002	0.000	19.805	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	209	VAL	0	-0.018	-0.003	17.635	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.770	-0.853	17.028	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	211	ASN	0	-0.014	-0.011	17.219	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.062	-0.027	12.298	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.005	0.000	13.535	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.778	-0.857	10.253	-1.082	-1.082	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.028	-0.012	14.768	0.020	0.020	0.000	0.000	0.000	0.000
204	A	216	ILE	0	-0.007	-0.003	18.156	0.007	0.007	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.000	-0.002	21.602	0.011	0.011	0.000	0.000	0.000	0.000
206	A	218	CYS	0	0.003	-0.013	24.776	0.004	0.004	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.036	0.030	28.257	0.008	0.008	0.000	0.000	0.000	0.000
208	A	220	MET	0	-0.093	-0.049	30.289	0.005	0.005	0.000	0.000	0.000	0.000
209	A	221	ALA	0	0.050	0.029	34.257	0.001	0.001	0.000	0.000	0.000	0.000
210	A	222	TRP	0	0.013	-0.007	34.560	0.002	0.002	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.015	0.012	37.593	0.001	0.001	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.023	-0.029	40.274	0.002	0.002	0.000	0.000	0.000	0.000
213	A	225	SER	0	0.001	-0.024	42.258	0.000	0.000	0.000	0.000	0.000	0.000
214	A	226	THR	0	-0.055	-0.030	44.127	0.002	0.002	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.018	-0.001	44.871	0.001	0.001	0.000	0.000	0.000	0.000
216	A	228	ILE	0	-0.041	-0.024	47.341	0.001	0.001	0.000	0.000	0.000	0.000
217	A	229	THR	0	0.038	0.012	44.543	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.810	-0.873	47.821	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	231	LYS	1	0.876	0.917	45.738	0.053	0.053	0.000	0.000	0.000	0.000
220	A	232	GLN	0	-0.021	-0.001	51.855	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	THR	0	-0.053	-0.065	53.994	0.001	0.001	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.034	-0.019	49.829	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	HIS	0	-0.026	-0.011	52.802	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	236	ASN	0	0.000	0.023	57.404	0.001	0.001	0.000	0.000	0.000	0.000
225	A	237	ASN	0	0.030	0.007	59.895	0.001	0.001	0.000	0.000	0.000	0.000
226	A	238	SER	0	-0.029	-0.028	61.259	0.000	0.000	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.007	-0.008	58.502	0.000	0.000	0.000	0.000	0.000	0.000
228	A	240	LEU	0	0.031	0.024	54.994	0.000	0.000	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.761	-0.876	57.543	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	242	ALA	0	-0.030	0.001	59.986	0.000	0.000	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.063	-0.033	54.799	0.000	0.000	0.000	0.000	0.000	0.000
232	A	244	LYS	1	0.899	0.935	54.926	0.038	0.038	0.000	0.000	0.000	0.000
233	A	245	ASN	0	-0.056	-0.039	55.805	0.000	0.000	0.000	0.000	0.000	0.000
234	A	246	LYS	1	0.898	0.959	54.766	0.033	0.033	0.000	0.000	0.000	0.000
235	A	247	ILE	0	0.048	0.039	50.128	0.000	0.000	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.006	-0.011	53.062	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	249	PHE	0	-0.046	-0.019	55.524	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	ALA	0	0.058	0.029	51.240	0.000	0.000	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.015	-0.003	48.921	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	252	LYS	1	0.941	0.973	52.312	0.033	0.033	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.957	-0.960	52.681	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	254	GLN	0	-0.016	-0.025	48.542	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	255	GLY	0	-0.020	0.003	50.913	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.063	-0.036	47.504	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	257	PRO	0	-0.010	-0.015	51.036	0.002	0.002	0.000	0.000	0.000	0.000
246	A	258	LEU	0	0.029	0.017	51.826	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	ALA	0	0.053	0.024	49.599	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	GLY	0	0.046	0.037	47.350	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.021	-0.002	44.966	0.001	0.001	0.000	0.000	0.000	0.000
250	A	262	GLN	0	-0.007	-0.025	45.050	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.035	-0.016	44.538	0.003	0.003	0.000	0.000	0.000	0.000
252	A	264	ILE	0	-0.035	-0.017	44.350	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	265	TYR	0	-0.032	-0.017	39.402	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	266	GLN	0	0.025	0.009	37.180	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.040	-0.027	35.260	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	268	LYS	1	0.845	0.932	32.011	0.085	0.085	0.000	0.000	0.000	0.000
257	A	269	ILE	0	0.018	0.007	30.256	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	270	GLY	0	0.063	0.043	27.073	0.005	0.005	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.781	-0.856	27.610	-0.098	-0.098	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.022	-0.042	25.727	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	273	GLN	0	0.020	0.034	27.980	0.001	0.001	0.000	0.000	0.000	0.000
262	A	274	ARG	1	0.845	0.939	23.958	0.109	0.109	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.007	-0.036	29.364	0.006	0.006	0.000	0.000	0.000	0.000
264	A	276	PRO	0	0.003	-0.001	31.082	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	ARG	1	0.774	0.884	25.451	0.051	0.051	0.000	0.000	0.000	0.000
266	A	278	VAL	0	0.015	0.006	32.823	0.006	0.006	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.022	0.032	35.892	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	280	SER	0	0.011	-0.005	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.863	-0.924	39.186	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.881	-0.940	42.928	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	283	SER	0	0.034	0.026	45.557	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	284	THR	0	-0.139	-0.067	40.048	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	285	SER	0	0.024	0.013	41.110	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.818	-0.878	43.054	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.026	-0.013	43.670	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	288	LYS	1	0.863	0.918	46.042	0.038	0.038	0.000	0.000	0.000	0.000
277	A	289	ASP	-1	-0.860	-0.937	43.885	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	290	MET	0	-0.021	0.005	42.973	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	291	ASP	-1	-0.932	-0.961	40.902	-0.058	-0.058	0.000	0.000	0.000	0.000
280	A	292	GLU	-1	-0.844	-0.926	37.964	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	293	PRO	0	-0.025	-0.011	35.151	0.000	0.000	0.000	0.000	0.000	0.000
282	A	294	ASP	-1	-0.758	-0.870	37.789	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	295	MET	0	0.019	0.000	33.543	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	296	SER	0	0.000	-0.005	36.184	0.000	0.000	0.000	0.000	0.000	0.000
285	A	297	ASN	0	-0.048	-0.028	36.094	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	298	VAL	0	-0.009	0.005	31.338	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.005	-0.016	31.608	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	300	TYR	0	0.025	0.015	32.216	0.001	0.001	0.000	0.000	0.000	0.000
289	A	301	TRP	0	0.010	-0.011	29.891	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	302	ILE	0	-0.014	-0.007	27.206	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.026	0.001	27.688	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	304	ARG	1	0.782	0.879	29.184	0.085	0.085	0.000	0.000	0.000	0.000
293	A	305	PHE	0	0.034	0.023	23.504	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	306	PHE	0	0.015	0.014	24.131	0.000	0.000	0.000	0.000	0.000	0.000
295	A	307	PRO	0	-0.022	-0.008	22.374	0.011	0.011	0.000	0.000	0.000	0.000
296	A	308	PHE	0	0.023	0.005	17.313	0.009	0.009	0.000	0.000	0.000	0.000
297	A	309	LEU	0	-0.010	0.020	20.753	0.005	0.005	0.000	0.000	0.000	0.000
298	A	310	TYR	0	-0.001	-0.005	22.115	0.011	0.011	0.000	0.000	0.000	0.000
299	A	311	PHE	0	0.054	0.012	23.368	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.979	0.989	26.064	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	313	LEU	0	0.004	-0.001	27.550	0.007	0.007	0.000	0.000	0.000	0.000
302	A	314	ARG	1	0.829	0.911	22.882	0.033	0.033	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.031	-0.006	24.452	0.004	0.004	0.000	0.000	0.000	0.000
304	A	316	ASN	0	0.000	-0.008	26.415	0.006	0.006	0.000	0.000	0.000	0.000
305	A	317	TRP	0	0.049	0.015	27.612	0.000	0.000	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.025	0.020	21.899	0.003	0.003	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.889	0.945	25.980	-0.064	-0.064	0.000	0.000	0.000	0.000
308	A	320	ASN	0	-0.008	-0.001	28.508	0.005	0.005	0.000	0.000	0.000	0.000
309	A	321	SER	0	0.017	0.003	28.662	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	322	SER	0	-0.022	-0.013	29.750	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	323	LEU	0	-0.030	-0.017	27.514	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	324	ILE	0	0.030	0.030	26.756	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.827	-0.920	28.535	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	326	SER	0	-0.019	-0.005	29.621	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	327	ILE	0	-0.057	-0.017	23.740	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.005	-0.002	26.590	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.010	-0.005	28.329	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	330	LYS	1	0.757	0.878	23.707	0.111	0.111	0.000	0.000	0.000	0.000
319	A	331	THR	0	0.017	0.008	28.233	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	332	ARG	1	0.844	0.922	25.444	0.164	0.164	0.000	0.000	0.000	0.000
321	A	333	MET	0	0.007	0.040	27.784	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	334	PRO	0	0.026	0.019	30.871	0.006	0.006	0.000	0.000	0.000	0.000
323	A	335	LEU	0	0.016	-0.003	34.439	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	336	ASP	-1	-0.855	-0.919	36.656	-0.068	-0.068	0.000	0.000	0.000	0.000
325	A	337	HIS	0	-0.013	-0.008	32.964	0.000	0.000	0.000	0.000	0.000	0.000
326	A	338	GLU	-1	-0.799	-0.892	36.275	-0.078	-0.078	0.000	0.000	0.000	0.000
327	A	339	TYR	0	-0.005	-0.005	28.284	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	340	TYR	0	-0.131	-0.068	30.904	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	341	LYS	1	0.801	0.896	35.536	0.083	0.083	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.904	-0.932	34.763	-0.090	-0.090	0.000	0.000	0.000	0.000
331	A	343	GLY	0	-0.031	-0.010	32.317	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.930	0.954	30.655	0.085	0.085	0.000	0.000	0.000	0.000
333	A	352	LEU	0	-0.015	-0.008	28.090	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	353	LEU	0	-0.050	-0.025	31.104	0.005	0.005	0.000	0.000	0.000	0.000
335	A	354	ASP	-1	-0.956	-0.983	30.281	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	355	SER	0	-0.040	-0.063	32.665	0.002	0.002	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.910	-0.922	32.924	-0.034	-0.034	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.827	-0.889	28.193	-0.076	-0.076	0.000	0.000	0.000	0.000
339	A	358	VAL	0	-0.034	-0.012	24.973	0.005	0.005	0.000	0.000	0.000	0.000
340	A	359	ILE	0	-0.001	-0.019	22.570	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	360	LYS	1	0.856	0.923	21.518	0.090	0.090	0.000	0.000	0.000	0.000
342	A	361	ASP	-1	-0.840	-0.923	16.146	-0.162	-0.162	0.000	0.000	0.000	0.000
343	A	362	THR	0	-0.024	-0.026	18.130	0.005	0.005	0.000	0.000	0.000	0.000
344	A	363	VAL	0	0.000	-0.002	19.672	0.004	0.004	0.000	0.000	0.000	0.000
345	A	364	LEU	0	-0.023	-0.012	17.968	0.014	0.014	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.841	-0.909	14.243	-0.270	-0.270	0.000	0.000	0.000	0.000
347	A	366	LYS	1	0.830	0.932	17.748	0.080	0.080	0.000	0.000	0.000	0.000
348	A	367	THR	0	-0.070	-0.070	19.789	0.021	0.021	0.000	0.000	0.000	0.000
349	A	368	PHE	0	0.061	0.019	22.529	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	369	LEU	0	0.008	0.011	25.637	0.010	0.010	0.000	0.000	0.000	0.000
351	A	370	GLY	0	0.058	0.035	22.164	0.006	0.006	0.000	0.000	0.000	0.000
352	A	371	THR	0	-0.068	-0.040	21.157	0.007	0.007	0.000	0.000	0.000	0.000
353	A	372	SER	0	0.019	0.005	19.333	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	373	LEU	0	0.054	0.015	21.502	0.015	0.015	0.000	0.000	0.000	0.000
355	A	374	GLY	0	0.023	0.023	18.833	0.010	0.010	0.000	0.000	0.000	0.000
356	A	375	GLN	0	-0.048	-0.029	13.660	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	376	PRO	0	0.021	0.009	19.131	-0.021	-0.021	0.000	0.000	0.000	0.000
358	A	377	TRP	0	-0.031	-0.024	19.667	0.002	0.002	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.776	0.912	14.806	0.222	0.222	0.000	0.000	0.000	0.000
360	A	379	PHE	0	0.004	0.009	14.941	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	380	GLN	0	-0.024	-0.010	15.350	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	381	GLY	0	-0.061	-0.035	12.681	0.043	0.043	0.000	0.000	0.000	0.000
363	A	382	LYS	1	0.840	0.939	10.577	0.168	0.168	0.000	0.000	0.000	0.000
364	A	383	ASN	0	-0.034	-0.036	12.091	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	384	ALA	0	0.031	0.022	13.413	-0.065	-0.065	0.000	0.000	0.000	0.000
366	A	385	ILE	0	-0.039	-0.005	16.069	0.053	0.053	0.000	0.000	0.000	0.000
367	A	386	LEU	0	0.008	0.012	18.963	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	387	VAL	0	-0.012	-0.003	22.502	0.010	0.010	0.000	0.000	0.000	0.000
369	A	388	LEU	0	0.021	0.008	25.285	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	ALA	0	0.020	0.016	28.925	0.005	0.005	0.000	0.000	0.000	0.000
371	A	390	ASN	0	0.013	-0.019	31.607	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	391	ARG	1	0.820	0.926	34.836	0.078	0.078	0.000	0.000	0.000	0.000
373	A	392	CYS	0	-0.028	-0.031	38.381	0.002	0.002	0.000	0.000	0.000	0.000
374	A	393	GLY	0	0.006	0.002	41.261	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	THR	0	-0.010	-0.009	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	395	GLU	-1	-0.723	-0.810	45.361	-0.070	-0.070	0.000	0.000	0.000	0.000
377	A	396	ASP	-1	-0.789	-0.897	48.529	-0.052	-0.052	0.000	0.000	0.000	0.000
378	A	397	GLY	0	-0.057	-0.024	51.600	0.002	0.002	0.000	0.000	0.000	0.000
379	A	398	THR	0	-0.046	-0.043	50.849	0.001	0.001	0.000	0.000	0.000	0.000
380	A	399	THR	0	0.023	0.025	44.745	0.000	0.000	0.000	0.000	0.000	0.000
381	A	400	ILE	0	0.039	0.016	44.370	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	401	PHE	0	-0.014	-0.009	40.422	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	402	ALA	0	-0.006	-0.012	38.048	0.001	0.001	0.000	0.000	0.000	0.000
384	A	403	GLY	0	0.037	0.046	38.001	0.001	0.001	0.000	0.000	0.000	0.000
385	A	404	SER	0	-0.019	-0.027	35.554	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	405	SER	0	-0.010	-0.002	32.045	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	406	GLY	0	0.001	-0.006	29.547	0.007	0.007	0.000	0.000	0.000	0.000
388	A	407	ILE	0	-0.037	0.003	23.313	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	408	TYR	0	0.007	-0.001	24.008	0.019	0.019	0.000	0.000	0.000	0.000
390	A	409	LYS	1	0.830	0.917	16.317	0.169	0.169	0.000	0.000	0.000	0.000
391	A	410	PHE	0	0.028	0.024	18.539	0.035	0.035	0.000	0.000	0.000	0.000
392	A	411	ASN	0	0.001	-0.035	16.479	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	412	GLY	0	0.052	0.046	15.879	0.026	0.026	0.000	0.000	0.000	0.000
394	A	413	LYS	1	0.806	0.899	16.945	0.060	0.060	0.000	0.000	0.000	0.000
395	A	414	LYS	1	0.965	0.983	17.868	-0.181	-0.181	0.000	0.000	0.000	0.000
396	A	425	SER	0	-0.028	-0.017	30.445	0.003	0.003	0.000	0.000	0.000	0.000
397	A	426	LEU	0	-0.057	-0.026	29.679	0.000	0.000	0.000	0.000	0.000	0.000
398	A	427	ASP	-1	-0.749	-0.887	30.724	-0.043	-0.043	0.000	0.000	0.000	0.000
399	A	428	SER	0	0.041	0.015	29.820	0.001	0.001	0.000	0.000	0.000	0.000
400	A	429	LEU	0	-0.019	-0.013	29.981	0.000	0.000	0.000	0.000	0.000	0.000
401	A	430	ASN	0	-0.075	-0.012	25.636	0.007	0.007	0.000	0.000	0.000	0.000
402	A	431	GLU	-1	-0.787	-0.909	25.438	-0.032	-0.032	0.000	0.000	0.000	0.000
403	A	432	SER	0	-0.082	-0.035	21.240	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	433	VAL	0	0.033	0.019	21.166	-0.016	-0.016	0.000	0.000	0.000	0.000
405	A	434	GLU	-1	-0.795	-0.871	19.715	-0.122	-0.122	0.000	0.000	0.000	0.000
406	A	435	LEU	0	0.051	0.017	23.819	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	436	LEU	0	0.013	-0.010	20.687	0.010	0.010	0.000	0.000	0.000	0.000
408	A	437	GLY	0	0.048	0.041	25.357	0.004	0.004	0.000	0.000	0.000	0.000
409	A	438	ASN	0	-0.012	0.002	28.882	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	439	LEU	0	-0.009	0.001	31.883	0.005	0.005	0.000	0.000	0.000	0.000
411	A	440	GLY	0	0.055	0.028	34.922	0.002	0.002	0.000	0.000	0.000	0.000
412	A	441	LYS	1	0.795	0.903	38.336	0.051	0.051	0.000	0.000	0.000	0.000
413	A	442	GLY	0	0.028	0.010	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	443	LEU	0	-0.041	-0.021	40.807	0.003	0.003	0.000	0.000	0.000	0.000
415	A	444	GLU	-1	-0.707	-0.806	39.789	-0.080	-0.080	0.000	0.000	0.000	0.000
416	A	445	GLY	0	0.013	-0.007	37.347	0.004	0.004	0.000	0.000	0.000	0.000
417	A	446	ALA	0	-0.010	-0.002	32.504	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	447	ILE	0	-0.015	0.007	28.727	0.006	0.006	0.000	0.000	0.000	0.000
419	A	448	LEU	0	0.005	0.000	25.015	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	449	ARG	1	0.729	0.821	23.545	0.136	0.136	0.000	0.000	0.000	0.000
421	A	450	GLU	-1	-0.799	-0.885	18.829	-0.296	-0.296	0.000	0.000	0.000	0.000
422	A	451	VAL	0	-0.027	-0.016	17.803	0.016	0.016	0.000	0.000	0.000	0.000
423	A	452	GLN	0	-0.008	-0.008	15.237	-0.032	-0.032	0.000	0.000	0.000	0.000
424	A	453	PHE	0	-0.027	-0.031	13.121	0.057	0.057	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.833	-0.882	8.736	-0.167	-0.167	0.000	0.000	0.000	0.000
426	A	455	VAL	0	0.038	0.026	7.225	0.187	0.187	0.000	0.000	0.000	0.000
427	A	456	PHE	0	-0.003	-0.006	3.339	-1.870	-0.716	0.074	-0.469	-0.759	0.004
428	A	457	ARG	1	0.787	0.860	2.257	-0.733	0.394	4.017	-1.898	-3.247	-0.017

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:13:THR)