FMO DATABASE

FMODB ID: K9K83

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8273867.630803
FMO2-HF: Nuclear repulsion	8102824.574049
FMO2-HF: Total energy	-171043.056754
FMO2-MP2: Total energy	-171542.156775

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.
-5.272	-1.614	5.607	-3.627	-5.636	-0.021

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 : -0.005 / q_NPA : -0.012

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	-0.041	-0.025	2.853	-3.614	-0.933	0.369	-1.356	-1.693	-0.004
4	A	16	LEU	0	0.006	0.011	4.855	0.451	0.513	-0.001	-0.005	-0.055	0.000
5	A	17	VAL	0	0.000	-0.018	8.527	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	18	SER	0	-0.043	-0.028	11.025	0.163	0.163	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.013	0.000	14.654	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	20	LYS	1	0.915	0.986	17.084	0.435	0.435	0.000	0.000	0.000	0.000
9	A	21	VAL	0	0.008	0.010	20.277	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.002	-0.010	22.725	0.028	0.028	0.000	0.000	0.000	0.000
11	A	23	VAL	0	-0.007	0.000	26.473	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	24	ILE	0	-0.017	-0.007	28.846	0.013	0.013	0.000	0.000	0.000	0.000
13	A	25	GLN	0	0.015	0.004	32.410	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	26	LEU	0	-0.006	-0.021	35.146	0.005	0.005	0.000	0.000	0.000	0.000
15	A	27	ASN	0	0.019	-0.015	38.359	0.001	0.001	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.049	0.005	39.888	0.005	0.005	0.000	0.000	0.000	0.000
17	A	29	GLN	0	0.018	-0.007	42.809	0.004	0.004	0.000	0.000	0.000	0.000
18	A	30	ILE	0	0.058	0.027	46.347	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	31	GLY	0	0.013	0.023	47.508	0.004	0.004	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.038	-0.019	46.912	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.072	0.046	42.720	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.848	-0.922	43.671	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.054	-0.045	45.016	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	36	THR	0	-0.004	-0.004	40.385	0.000	0.000	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.041	0.033	39.764	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	38	LYS	1	0.933	0.967	40.550	0.090	0.090	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.815	0.887	42.086	0.092	0.092	0.000	0.000	0.000	0.000
28	A	40	THR	0	0.024	0.014	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	41	TRP	0	0.012	-0.002	34.975	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	42	SER	0	-0.047	-0.015	38.642	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	43	ILE	0	0.014	0.011	35.130	0.001	0.001	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.008	-0.004	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.882	-0.925	34.591	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	46	LYS	1	0.949	0.966	36.955	0.098	0.098	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.011	0.008	30.873	0.002	0.002	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.067	-0.048	31.774	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.834	0.915	33.353	0.121	0.121	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.031	0.001	32.656	0.012	0.012	0.000	0.000	0.000	0.000
39	A	51	ALA	0	0.020	0.002	33.665	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.082	-0.069	29.464	0.000	0.000	0.000	0.000	0.000	0.000
41	A	53	TYR	0	0.014	0.015	28.872	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.023	0.010	23.497	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.830	0.912	22.544	0.347	0.347	0.000	0.000	0.000	0.000
44	A	56	PRO	0	0.020	0.015	23.447	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.823	-0.936	18.662	-0.467	-0.467	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.023	-0.017	20.535	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	59	ILE	0	-0.005	-0.008	22.878	0.021	0.021	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.034	-0.002	25.869	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	61	PHE	0	-0.004	-0.017	27.860	0.017	0.017	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.002	-0.014	31.166	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.758	-0.875	33.505	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.047	-0.007	35.181	0.006	0.006	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.020	0.000	35.172	0.007	0.007	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.001	-0.023	37.303	0.005	0.005	0.000	0.000	0.000	0.000
55	A	67	THR	0	-0.005	-0.007	40.163	0.003	0.003	0.000	0.000	0.000	0.000
56	A	68	GLY	0	-0.006	0.025	41.735	0.006	0.006	0.000	0.000	0.000	0.000
57	A	69	TYR	0	-0.086	-0.073	39.559	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.013	-0.027	42.953	0.001	0.001	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.033	-0.009	43.566	0.003	0.003	0.000	0.000	0.000	0.000
60	A	72	HIS	0	-0.063	-0.063	47.692	0.002	0.002	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.028	0.016	50.733	0.002	0.002	0.000	0.000	0.000	0.000
62	A	74	ARG	1	1.043	1.016	46.473	0.080	0.080	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.893	0.947	49.404	0.056	0.056	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.885	-0.956	50.571	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	77	ILE	0	-0.002	0.001	42.997	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	78	LEU	0	0.017	0.004	46.248	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	79	PRO	0	-0.075	-0.027	47.703	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	80	TYR	0	-0.062	-0.040	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	81	VAL	0	-0.011	0.023	42.433	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.029	-0.004	38.848	0.003	0.003	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.991	1.013	38.848	0.137	0.137	0.000	0.000	0.000	0.000
72	A	84	LYS	1	0.899	0.947	32.271	0.185	0.185	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.953	-0.978	34.325	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.904	-0.947	35.733	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.037	0.008	38.684	0.000	0.000	0.000	0.000	0.000	0.000
76	A	88	PRO	0	0.009	-0.012	39.126	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	89	SER	0	0.032	-0.002	36.089	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	90	PHE	0	0.053	0.047	32.500	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.860	-0.942	34.449	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.066	-0.018	34.967	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	93	ALA	0	0.021	-0.008	30.763	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	94	LYS	1	0.897	0.960	30.825	0.182	0.182	0.000	0.000	0.000	0.000
83	A	95	SER	0	0.007	-0.011	31.902	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.060	-0.034	29.571	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.021	0.014	27.481	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.862	-0.917	27.871	-0.230	-0.230	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.892	0.961	30.416	0.165	0.165	0.000	0.000	0.000	0.000
88	A	100	PHE	0	-0.053	-0.037	27.299	0.007	0.007	0.000	0.000	0.000	0.000
89	A	101	GLN	0	-0.036	-0.010	24.492	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	102	CYS	0	-0.095	-0.031	23.164	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	103	TYR	0	-0.002	-0.013	18.874	0.025	0.025	0.000	0.000	0.000	0.000
92	A	104	THR	0	-0.030	-0.021	23.899	0.018	0.018	0.000	0.000	0.000	0.000
93	A	105	ILE	0	-0.003	-0.002	23.641	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	ILE	0	0.019	0.001	27.993	0.011	0.011	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.001	0.008	31.659	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	108	TYR	0	-0.122	-0.110	33.298	0.007	0.007	0.000	0.000	0.000	0.000
97	A	109	PRO	0	0.055	0.036	36.915	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.754	-0.835	35.570	-0.162	-0.162	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.898	-0.959	38.915	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.846	-0.921	38.634	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	113	ASP	-1	-0.910	-0.976	39.783	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.942	-0.962	40.070	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	115	GLN	0	-0.087	-0.034	43.800	0.010	0.010	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.840	0.920	39.466	0.115	0.115	0.000	0.000	0.000	0.000
105	A	117	LEU	0	-0.006	-0.005	41.434	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	118	TYR	0	0.045	0.015	36.501	0.000	0.000	0.000	0.000	0.000	0.000
107	A	119	ASN	0	-0.038	-0.040	36.180	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	120	SER	0	0.012	-0.046	33.408	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	121	ALA	0	-0.017	-0.005	29.949	0.005	0.005	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.010	0.028	29.716	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.000	-0.021	23.684	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.014	-0.002	27.012	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.071	0.035	23.308	0.009	0.009	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.028	0.014	21.842	0.026	0.026	0.000	0.000	0.000	0.000
115	A	127	GLN	0	-0.055	-0.028	22.662	0.007	0.007	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.021	0.024	27.019	0.018	0.018	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.002	-0.008	28.014	0.021	0.021	0.000	0.000	0.000	0.000
118	A	130	GLN	0	0.007	-0.004	27.394	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.023	-0.011	21.737	0.002	0.002	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.033	-0.032	24.315	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	133	ASN	0	0.035	0.043	26.462	0.012	0.012	0.000	0.000	0.000	0.000
122	A	134	TYR	0	-0.035	0.017	27.143	0.002	0.002	0.000	0.000	0.000	0.000
123	A	135	ARG	1	0.868	0.934	29.148	0.160	0.160	0.000	0.000	0.000	0.000
124	A	136	LYS	1	0.761	0.880	31.529	0.103	0.103	0.000	0.000	0.000	0.000
125	A	137	THR	0	0.005	-0.005	30.049	0.005	0.005	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.043	-0.029	31.735	0.010	0.010	0.000	0.000	0.000	0.000
127	A	139	LEU	0	0.043	0.015	34.787	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	140	TYR	0	-0.024	-0.021	38.124	0.007	0.007	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.819	-0.930	40.276	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	142	THR	0	-0.011	-0.014	43.257	0.002	0.002	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.734	-0.869	39.525	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.032	-0.008	42.918	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	ASN	0	-0.047	-0.006	45.576	0.004	0.004	0.000	0.000	0.000	0.000
134	A	146	TRP	0	-0.060	-0.039	40.234	0.000	0.000	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.968	-0.978	45.893	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.085	-0.026	39.418	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.890	-0.948	39.534	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.845	-0.914	36.115	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.034	-0.039	29.792	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	PRO	0	0.071	0.039	33.346	0.002	0.002	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.942	-0.972	28.725	-0.171	-0.171	0.000	0.000	0.000	0.000
142	A	154	GLY	0	-0.071	-0.034	28.621	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.006	-0.005	25.293	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	156	GLN	0	0.029	0.012	24.280	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.057	-0.036	18.949	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	158	PHE	0	-0.018	-0.015	19.860	0.008	0.008	0.000	0.000	0.000	0.000
147	A	159	PRO	0	0.010	0.013	16.126	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.012	-0.004	16.346	0.072	0.072	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.868	-0.932	15.243	-0.869	-0.869	0.000	0.000	0.000	0.000
150	A	162	PHE	0	0.023	0.007	14.054	0.109	0.109	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.018	0.009	13.769	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.782	0.886	14.325	0.841	0.841	0.000	0.000	0.000	0.000
153	A	165	CYS	0	0.055	0.034	13.004	0.087	0.087	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.017	0.002	7.874	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.914	0.963	8.209	0.564	0.564	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.000	0.007	3.454	-0.659	-0.346	0.029	-0.065	-0.278	0.000
157	A	169	SER	0	-0.017	-0.029	6.284	0.265	0.265	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.016	-0.011	7.732	0.083	0.083	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.776	-0.859	9.044	-1.040	-1.040	0.000	0.000	0.000	0.000
160	A	172	ASP	-1	-0.875	-0.942	11.312	-0.157	-0.157	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.052	-0.037	13.472	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	TYR	0	0.002	0.005	11.494	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	175	ASN	0	-0.040	-0.010	11.728	0.002	0.002	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.860	0.908	7.017	1.431	1.431	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.795	-0.900	10.729	-0.831	-0.831	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.049	-0.031	8.952	-0.367	-0.367	0.000	0.000	0.000	0.000
167	A	179	THR	0	0.028	0.028	10.430	0.150	0.150	0.000	0.000	0.000	0.000
168	A	180	LEU	0	-0.031	0.009	11.217	-0.156	-0.156	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.882	0.934	13.380	0.588	0.588	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.021	0.009	15.150	0.046	0.046	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.017	-0.027	18.585	0.026	0.026	0.000	0.000	0.000	0.000
172	A	184	ILE	0	0.012	0.007	21.809	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	GLY	0	-0.010	0.004	25.379	0.009	0.009	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.007	-0.027	27.841	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	CYS	0	0.007	-0.002	31.498	0.013	0.013	0.000	0.000	0.000	0.000
176	A	188	MET	0	0.000	0.023	33.088	0.004	0.004	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.714	-0.839	29.513	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.023	-0.016	28.391	0.003	0.003	0.000	0.000	0.000	0.000
179	A	191	SER	0	-0.032	-0.007	30.551	0.012	0.012	0.000	0.000	0.000	0.000
180	A	192	PRO	0	-0.016	-0.003	33.213	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	193	TYR	0	-0.021	-0.032	34.655	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	LYS	1	1.017	0.999	36.024	0.065	0.065	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.033	-0.018	37.875	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	MET	0	-0.068	-0.028	39.389	0.005	0.005	0.000	0.000	0.000	0.000
185	A	197	ALA	0	-0.029	0.008	35.419	0.005	0.005	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.010	-0.005	34.886	0.002	0.002	0.000	0.000	0.000	0.000
187	A	199	PHE	0	0.054	0.023	33.020	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.025	-0.034	31.613	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	201	HIS	0	0.038	0.021	30.072	0.009	0.009	0.000	0.000	0.000	0.000
190	A	202	PHE	0	-0.060	-0.019	27.268	0.001	0.001	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.764	-0.881	26.829	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	204	PHE	0	0.055	0.041	24.583	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.001	-0.007	23.552	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	206	SER	0	-0.002	-0.028	22.102	0.002	0.002	0.000	0.000	0.000	0.000
195	A	207	PHE	0	0.004	0.030	21.618	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	208	CYS	0	-0.006	0.009	19.574	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	209	VAL	0	-0.003	0.015	17.567	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.767	-0.829	16.847	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	211	ASN	0	-0.079	-0.058	17.086	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.034	-0.018	12.336	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	213	VAL	0	0.012	0.003	13.701	-0.110	-0.110	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.816	-0.900	10.654	-1.173	-1.173	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.034	-0.013	14.825	0.042	0.042	0.000	0.000	0.000	0.000
204	A	216	ILE	0	0.005	-0.009	17.826	0.009	0.009	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.004	0.001	21.444	0.010	0.010	0.000	0.000	0.000	0.000
206	A	218	CYS	0	0.007	-0.007	24.292	0.008	0.008	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.018	0.024	27.878	0.010	0.010	0.000	0.000	0.000	0.000
208	A	220	MET	0	-0.085	-0.048	29.859	0.010	0.010	0.000	0.000	0.000	0.000
209	A	221	ALA	0	0.074	0.038	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	222	TRP	0	-0.017	-0.011	34.136	0.003	0.003	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.041	0.019	37.564	0.000	0.000	0.000	0.000	0.000	0.000
212	A	224	ASN	0	0.001	-0.010	40.116	0.004	0.004	0.000	0.000	0.000	0.000
213	A	225	SER	0	0.023	-0.001	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	226	THR	0	-0.065	-0.020	43.974	0.002	0.002	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.033	-0.003	44.975	0.000	0.000	0.000	0.000	0.000	0.000
216	A	228	ILE	0	-0.027	-0.012	47.420	0.003	0.003	0.000	0.000	0.000	0.000
217	A	229	THR	0	0.027	0.005	44.756	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.831	-0.895	48.082	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	231	LYS	1	0.953	0.956	46.919	0.043	0.043	0.000	0.000	0.000	0.000
220	A	232	GLN	0	-0.004	-0.005	52.075	0.000	0.000	0.000	0.000	0.000	0.000
221	A	233	THR	0	-0.059	-0.043	53.886	0.001	0.001	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.022	-0.015	50.063	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	HIS	0	-0.040	-0.010	52.654	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	236	ASN	0	0.009	0.011	57.353	0.001	0.001	0.000	0.000	0.000	0.000
225	A	237	ASN	0	0.033	0.007	59.838	0.000	0.000	0.000	0.000	0.000	0.000
226	A	238	SER	0	0.026	0.020	61.704	0.000	0.000	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.008	-0.006	58.734	0.000	0.000	0.000	0.000	0.000	0.000
228	A	240	LEU	0	-0.013	-0.004	54.893	0.000	0.000	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.896	-0.953	57.739	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	242	ALA	0	-0.035	-0.022	60.242	0.000	0.000	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.057	-0.035	54.808	0.001	0.001	0.000	0.000	0.000	0.000
232	A	244	LYS	1	0.998	1.004	55.175	0.041	0.041	0.000	0.000	0.000	0.000
233	A	245	ASN	0	-0.010	-0.008	55.901	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	246	LYS	1	0.901	0.959	54.959	0.026	0.026	0.000	0.000	0.000	0.000
235	A	247	ILE	0	0.039	0.041	50.162	0.000	0.000	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.007	-0.012	52.842	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	249	PHE	0	-0.037	-0.023	55.212	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	250	ALA	0	0.054	0.028	50.885	0.000	0.000	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.012	0.002	48.267	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	252	LYS	1	0.920	0.962	51.791	0.035	0.035	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.957	-0.977	53.339	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	254	GLN	0	-0.011	-0.003	48.473	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	255	GLY	0	-0.024	0.001	50.614	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.051	-0.030	47.014	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	257	PRO	0	-0.020	-0.013	50.357	0.002	0.002	0.000	0.000	0.000	0.000
246	A	258	LEU	0	0.022	0.012	51.186	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	ALA	0	0.051	0.022	49.016	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	GLY	0	0.042	0.030	46.724	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.033	-0.012	44.498	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	GLN	0	-0.010	-0.020	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.063	-0.020	43.912	0.003	0.003	0.000	0.000	0.000	0.000
252	A	264	ILE	0	-0.022	-0.007	43.935	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	265	TYR	0	-0.043	-0.025	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	266	GLN	0	0.035	0.020	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.048	-0.033	35.022	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	268	LYS	1	0.878	0.955	31.765	0.090	0.090	0.000	0.000	0.000	0.000
257	A	269	ILE	0	0.010	0.006	29.671	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	270	GLY	0	0.074	0.063	27.012	0.005	0.005	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.828	-0.883	27.390	-0.111	-0.111	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.026	-0.038	25.915	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	273	GLN	0	-0.017	0.000	27.569	0.005	0.005	0.000	0.000	0.000	0.000
262	A	274	ARG	1	0.881	0.939	23.287	0.103	0.103	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.016	-0.041	29.254	0.004	0.004	0.000	0.000	0.000	0.000
264	A	276	PRO	0	0.001	-0.001	30.955	0.006	0.006	0.000	0.000	0.000	0.000
265	A	277	ARG	1	0.851	0.926	25.574	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	278	VAL	0	0.028	0.020	33.010	0.007	0.007	0.000	0.000	0.000	0.000
267	A	279	PRO	0	0.009	0.019	35.599	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	280	SER	0	0.022	0.012	37.106	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.869	-0.936	39.089	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.935	-0.982	42.856	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	283	SER	0	0.001	0.022	45.092	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	284	THR	0	-0.017	-0.013	40.117	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	285	SER	0	-0.039	-0.025	41.462	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.863	-0.895	43.221	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.043	-0.022	43.254	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	288	LYS	1	0.849	0.910	45.325	0.024	0.024	0.000	0.000	0.000	0.000
277	A	289	ASP	-1	-0.866	-0.944	43.251	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	290	MET	0	-0.001	-0.003	42.533	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	291	ASP	-1	-0.916	-0.955	40.200	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	292	GLU	-1	-0.873	-0.944	38.562	-0.051	-0.051	0.000	0.000	0.000	0.000
281	A	293	PRO	0	-0.052	-0.016	34.714	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	294	ASP	-1	-0.736	-0.893	37.053	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	295	MET	0	0.012	-0.006	33.340	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	296	SER	0	0.037	0.020	36.095	0.006	0.006	0.000	0.000	0.000	0.000
285	A	297	ASN	0	-0.053	-0.036	35.728	0.002	0.002	0.000	0.000	0.000	0.000
286	A	298	VAL	0	-0.021	0.007	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.028	-0.026	31.422	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	300	TYR	0	0.018	0.017	32.077	0.006	0.006	0.000	0.000	0.000	0.000
289	A	301	TRP	0	0.016	-0.015	29.816	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	302	ILE	0	-0.020	-0.008	26.737	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.016	0.005	27.501	0.005	0.005	0.000	0.000	0.000	0.000
292	A	304	ARG	1	0.802	0.891	29.207	0.056	0.056	0.000	0.000	0.000	0.000
293	A	305	PHE	0	0.003	-0.014	23.309	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	306	PHE	0	0.047	0.031	24.265	0.011	0.011	0.000	0.000	0.000	0.000
295	A	307	PRO	0	-0.032	-0.018	22.046	0.023	0.023	0.000	0.000	0.000	0.000
296	A	308	PHE	0	0.028	0.009	17.263	0.019	0.019	0.000	0.000	0.000	0.000
297	A	309	LEU	0	-0.015	0.017	20.570	0.018	0.018	0.000	0.000	0.000	0.000
298	A	310	TYR	0	0.006	0.021	21.919	0.027	0.027	0.000	0.000	0.000	0.000
299	A	311	PHE	0	0.063	0.021	23.256	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.989	0.988	25.596	-0.129	-0.129	0.000	0.000	0.000	0.000
301	A	313	LEU	0	-0.033	-0.023	27.429	0.015	0.015	0.000	0.000	0.000	0.000
302	A	314	ARG	1	0.823	0.893	22.894	-0.088	-0.088	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.024	-0.008	24.351	0.010	0.010	0.000	0.000	0.000	0.000
304	A	316	ASN	0	0.002	-0.019	26.203	0.013	0.013	0.000	0.000	0.000	0.000
305	A	317	TRP	0	0.037	0.019	26.995	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.003	0.006	21.785	0.001	0.001	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.879	0.942	24.866	-0.246	-0.246	0.000	0.000	0.000	0.000
308	A	320	ASN	0	0.017	0.011	28.187	0.005	0.005	0.000	0.000	0.000	0.000
309	A	321	SER	0	-0.020	0.004	28.566	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	322	SER	0	0.006	-0.001	29.605	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	323	LEU	0	-0.010	-0.007	26.905	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	324	ILE	0	0.050	0.039	26.890	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.822	-0.919	28.530	0.063	0.063	0.000	0.000	0.000	0.000
314	A	326	SER	0	-0.025	-0.013	29.665	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	327	ILE	0	-0.065	-0.026	23.691	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.032	-0.034	26.310	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.022	0.016	28.355	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	330	LYS	1	0.798	0.919	23.768	0.037	0.037	0.000	0.000	0.000	0.000
319	A	331	THR	0	-0.011	-0.002	28.376	0.001	0.001	0.000	0.000	0.000	0.000
320	A	332	ARG	1	0.893	0.953	23.251	0.172	0.172	0.000	0.000	0.000	0.000
321	A	333	MET	0	0.012	0.017	27.888	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	334	PRO	0	0.022	0.012	30.851	0.009	0.009	0.000	0.000	0.000	0.000
323	A	335	LEU	0	0.022	-0.001	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	336	ASP	-1	-0.956	-0.970	36.623	-0.053	-0.053	0.000	0.000	0.000	0.000
325	A	337	HIS	0	-0.044	-0.014	33.603	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	338	GLU	-1	-0.870	-0.946	36.335	-0.087	-0.087	0.000	0.000	0.000	0.000
327	A	339	TYR	0	0.001	-0.011	28.119	0.002	0.002	0.000	0.000	0.000	0.000
328	A	340	TYR	0	-0.117	-0.057	30.933	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	341	LYS	1	0.917	0.967	35.746	0.078	0.078	0.000	0.000	0.000	0.000
330	A	342	ASP	-1	-0.891	-0.919	34.483	-0.106	-0.106	0.000	0.000	0.000	0.000
331	A	343	GLY	0	-0.033	-0.018	32.295	0.002	0.002	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.933	0.960	30.794	0.077	0.077	0.000	0.000	0.000	0.000
333	A	352	LEU	0	-0.059	-0.045	28.409	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	353	LEU	0	-0.021	0.000	31.067	0.002	0.002	0.000	0.000	0.000	0.000
335	A	354	ASP	-1	-0.935	-0.963	30.295	0.051	0.051	0.000	0.000	0.000	0.000
336	A	355	SER	0	-0.060	-0.075	32.440	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.919	-0.925	32.972	0.019	0.019	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.913	-0.929	27.790	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	358	VAL	0	-0.038	-0.032	24.830	0.012	0.012	0.000	0.000	0.000	0.000
340	A	359	ILE	0	-0.005	-0.014	22.198	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	360	LYS	1	0.942	0.972	21.521	0.068	0.068	0.000	0.000	0.000	0.000
342	A	361	ASP	-1	-0.824	-0.926	16.155	0.023	0.023	0.000	0.000	0.000	0.000
343	A	362	THR	0	-0.038	-0.032	17.909	0.013	0.013	0.000	0.000	0.000	0.000
344	A	363	VAL	0	0.017	0.008	19.641	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	364	LEU	0	-0.022	-0.009	17.825	0.014	0.014	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.920	-0.948	13.635	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	366	LYS	1	0.856	0.941	17.717	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	367	THR	0	-0.090	-0.097	19.547	0.032	0.032	0.000	0.000	0.000	0.000
349	A	368	PHE	0	0.041	0.004	22.353	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	369	LEU	0	0.033	0.026	25.597	0.017	0.017	0.000	0.000	0.000	0.000
351	A	370	GLY	0	0.042	0.024	21.858	0.013	0.013	0.000	0.000	0.000	0.000
352	A	371	THR	0	-0.062	-0.030	21.039	0.022	0.022	0.000	0.000	0.000	0.000
353	A	372	SER	0	0.028	0.016	18.879	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	373	LEU	0	0.071	0.017	20.996	0.012	0.012	0.000	0.000	0.000	0.000
355	A	374	GLY	0	0.013	0.019	18.780	0.011	0.011	0.000	0.000	0.000	0.000
356	A	375	GLN	0	-0.049	-0.031	13.352	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	376	PRO	0	0.024	0.007	19.025	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	377	TRP	0	-0.018	-0.017	19.493	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.805	0.921	14.807	0.083	0.083	0.000	0.000	0.000	0.000
360	A	379	PHE	0	-0.037	-0.015	14.694	0.043	0.043	0.000	0.000	0.000	0.000
361	A	380	GLN	0	0.013	0.011	14.737	-0.036	-0.036	0.000	0.000	0.000	0.000
362	A	381	GLY	0	-0.051	-0.024	12.339	0.091	0.091	0.000	0.000	0.000	0.000
363	A	382	LYS	1	0.891	0.968	10.430	0.057	0.057	0.000	0.000	0.000	0.000
364	A	383	ASN	0	-0.038	-0.012	11.854	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	384	ALA	0	0.034	0.020	13.485	-0.085	-0.085	0.000	0.000	0.000	0.000
366	A	385	ILE	0	-0.038	-0.008	16.076	0.064	0.064	0.000	0.000	0.000	0.000
367	A	386	LEU	0	0.001	0.014	18.692	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	387	VAL	0	-0.004	-0.001	21.809	0.015	0.015	0.000	0.000	0.000	0.000
369	A	388	LEU	0	0.026	0.003	24.470	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	389	ALA	0	0.012	0.011	28.210	0.006	0.006	0.000	0.000	0.000	0.000
371	A	390	ASN	0	0.022	0.011	30.704	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	391	ARG	1	0.838	0.932	34.136	0.090	0.090	0.000	0.000	0.000	0.000
373	A	392	CYS	0	-0.031	-0.005	37.415	0.004	0.004	0.000	0.000	0.000	0.000
374	A	393	GLY	0	-0.003	-0.011	40.344	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	394	THR	0	0.009	-0.006	44.110	0.001	0.001	0.000	0.000	0.000	0.000
376	A	395	GLU	-1	-0.709	-0.828	45.064	-0.083	-0.083	0.000	0.000	0.000	0.000
377	A	396	ASP	-1	-0.782	-0.882	48.182	-0.057	-0.057	0.000	0.000	0.000	0.000
378	A	397	GLY	0	-0.072	-0.036	51.053	0.003	0.003	0.000	0.000	0.000	0.000
379	A	398	THR	0	-0.052	-0.038	50.559	0.002	0.002	0.000	0.000	0.000	0.000
380	A	399	THR	0	0.036	0.021	44.449	0.002	0.002	0.000	0.000	0.000	0.000
381	A	400	ILE	0	0.046	0.019	44.256	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	401	PHE	0	-0.017	-0.006	40.076	0.000	0.000	0.000	0.000	0.000	0.000
383	A	402	ALA	0	-0.026	-0.016	37.880	0.001	0.001	0.000	0.000	0.000	0.000
384	A	403	GLY	0	0.036	0.031	36.983	0.002	0.002	0.000	0.000	0.000	0.000
385	A	404	SER	0	-0.014	-0.002	34.813	0.000	0.000	0.000	0.000	0.000	0.000
386	A	405	SER	0	-0.001	0.007	31.124	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	406	GLY	0	0.012	-0.002	28.923	0.008	0.008	0.000	0.000	0.000	0.000
388	A	407	ILE	0	-0.039	0.002	22.485	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	408	TYR	0	0.026	0.015	23.659	0.026	0.026	0.000	0.000	0.000	0.000
390	A	409	LYS	1	0.901	0.954	15.570	0.128	0.128	0.000	0.000	0.000	0.000
391	A	410	PHE	0	0.025	0.032	18.324	0.046	0.046	0.000	0.000	0.000	0.000
392	A	411	ASN	0	-0.001	-0.020	16.586	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	412	GLY	0	0.063	0.046	15.606	0.040	0.040	0.000	0.000	0.000	0.000
394	A	413	LYS	1	0.880	0.948	16.953	-0.044	-0.044	0.000	0.000	0.000	0.000
395	A	414	LYS	1	0.956	0.973	17.786	-0.474	-0.474	0.000	0.000	0.000	0.000
396	A	425	SER	0	-0.011	-0.014	30.097	0.005	0.005	0.000	0.000	0.000	0.000
397	A	426	LEU	0	-0.028	-0.014	29.513	0.004	0.004	0.000	0.000	0.000	0.000
398	A	427	ASP	-1	-0.787	-0.899	30.876	0.004	0.004	0.000	0.000	0.000	0.000
399	A	428	SER	0	0.000	-0.011	29.455	0.006	0.006	0.000	0.000	0.000	0.000
400	A	429	LEU	0	-0.017	-0.001	29.774	0.004	0.004	0.000	0.000	0.000	0.000
401	A	430	ASN	0	-0.053	0.002	25.561	0.020	0.020	0.000	0.000	0.000	0.000
402	A	431	GLU	-1	-0.940	-0.980	25.384	0.064	0.064	0.000	0.000	0.000	0.000
403	A	432	SER	0	-0.078	-0.059	21.374	0.005	0.005	0.000	0.000	0.000	0.000
404	A	433	VAL	0	0.043	0.014	21.078	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	434	GLU	-1	-0.946	-0.992	19.903	-0.039	-0.039	0.000	0.000	0.000	0.000
406	A	435	LEU	0	0.051	0.019	23.711	-0.025	-0.025	0.000	0.000	0.000	0.000
407	A	436	LEU	0	-0.021	-0.015	20.567	0.009	0.009	0.000	0.000	0.000	0.000
408	A	437	GLY	0	0.068	0.032	25.199	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	438	ASN	0	-0.023	0.002	28.573	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	439	LEU	0	-0.026	-0.006	31.393	0.003	0.003	0.000	0.000	0.000	0.000
411	A	440	GLY	0	0.082	0.038	34.252	0.005	0.005	0.000	0.000	0.000	0.000
412	A	441	LYS	1	0.811	0.909	37.415	0.043	0.043	0.000	0.000	0.000	0.000
413	A	442	GLY	0	0.041	0.015	39.395	0.000	0.000	0.000	0.000	0.000	0.000
414	A	443	LEU	0	-0.049	-0.035	40.153	0.001	0.001	0.000	0.000	0.000	0.000
415	A	444	GLU	-1	-0.722	-0.841	38.824	-0.102	-0.102	0.000	0.000	0.000	0.000
416	A	445	GLY	0	-0.003	-0.004	36.785	0.005	0.005	0.000	0.000	0.000	0.000
417	A	446	ALA	0	-0.003	0.006	31.941	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	447	ILE	0	-0.004	0.016	28.293	0.008	0.008	0.000	0.000	0.000	0.000
419	A	448	LEU	0	0.002	-0.002	24.605	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	449	ARG	1	0.737	0.856	23.449	0.156	0.156	0.000	0.000	0.000	0.000
421	A	450	GLU	-1	-0.844	-0.921	18.944	-0.369	-0.369	0.000	0.000	0.000	0.000
422	A	451	VAL	0	-0.024	-0.015	17.353	0.032	0.032	0.000	0.000	0.000	0.000
423	A	452	GLN	0	0.038	0.024	14.937	-0.034	-0.034	0.000	0.000	0.000	0.000
424	A	453	PHE	0	-0.054	-0.026	12.291	0.106	0.106	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.826	-0.894	8.260	0.051	0.051	0.000	0.000	0.000	0.000
426	A	455	VAL	0	0.018	0.017	6.498	0.201	0.201	0.000	0.000	0.000	0.000
427	A	456	PHE	0	-0.005	-0.023	3.286	-0.982	-0.247	0.020	-0.238	-0.517	0.001
428	A	457	ARG	1	0.809	0.899	2.248	0.935	0.802	5.190	-1.963	-3.093	-0.018

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