FMO DATABASE

FMODB ID: 851VY

Calculation Name: 5K2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K2Y

Chain ID: A

ChEMBL ID:

UniProt ID: P71894

Base Structure: X-ray

Registration Date: 2023-09-20

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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6411756.73491
FMO2-HF: Nuclear repulsion	6262757.869004
FMO2-HF: Total energy	-148998.865906
FMO2-MP2: Total energy	-149440.64247

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:39:ILE)

Summations of interaction energy for fragment #1(A:39:ILE)

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.
-17.173	-7.381	7.238	-5.616	-11.416	-0.038

Interaction energy analysis for fragmet #1(A:39:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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	41	VAL	0	0.007	0.014	2.653	-1.772	0.463	0.260	-0.941	-1.555	0.000
4	A	42	THR	0	-0.061	-0.054	4.766	0.123	0.170	-0.001	-0.007	-0.038	0.000
5	A	43	VAL	0	0.012	-0.005	8.569	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	44	ARG	1	0.766	0.877	11.432	0.050	0.050	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.026	-0.006	14.844	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	46	TRP	0	0.030	0.000	18.337	0.018	0.018	0.000	0.000	0.000	0.000
9	A	47	ASP	-1	-0.835	-0.918	21.368	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	48	GLU	-1	-0.911	-0.950	21.379	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	49	PRO	0	0.015	-0.006	22.142	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	50	ILE	0	0.038	0.019	20.098	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.025	0.021	18.039	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	52	ALA	0	-0.042	-0.026	17.877	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	53	ALA	0	0.000	0.011	19.535	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	54	TYR	0	0.011	-0.030	15.031	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	55	ARG	1	0.896	0.955	14.921	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	56	GLN	0	-0.022	-0.009	15.399	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	57	SER	0	0.003	0.002	15.887	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	58	PHE	0	0.033	-0.017	11.042	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.028	0.024	11.456	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.061	-0.037	13.316	0.000	0.000	0.000	0.000	0.000	0.000
23	A	61	PHE	0	0.021	0.021	6.649	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	62	THR	0	0.044	-0.007	7.041	0.029	0.029	0.000	0.000	0.000	0.000
25	A	63	ARG	1	0.859	0.938	9.193	0.309	0.309	0.000	0.000	0.000	0.000
26	A	64	SER	0	-0.062	-0.029	11.771	0.030	0.030	0.000	0.000	0.000	0.000
27	A	65	HIS	1	0.846	0.937	7.286	1.305	1.305	0.000	0.000	0.000	0.000
28	A	66	PRO	0	0.039	0.013	6.785	-0.397	-0.397	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.897	-0.933	3.842	-2.784	-2.382	0.001	-0.081	-0.322	0.000
30	A	68	ILE	0	-0.045	-0.019	2.407	-10.832	-6.406	2.907	-3.039	-4.294	-0.033
31	A	69	GLU	-1	-0.803	-0.845	3.524	1.854	2.620	0.007	-0.141	-0.632	0.000
32	A	70	VAL	0	0.023	0.004	5.188	-0.587	-0.622	-0.001	-0.011	0.048	0.000
33	A	71	ARG	1	0.723	0.830	7.722	0.076	0.076	0.000	0.000	0.000	0.000
34	A	72	THR	0	0.022	0.009	10.142	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	73	ASN	0	-0.064	-0.050	13.277	0.079	0.079	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.024	0.013	15.021	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	75	VAL	0	-0.008	0.000	18.770	0.022	0.022	0.000	0.000	0.000	0.000
38	A	76	ALA	0	0.051	0.018	21.268	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	77	TYR	0	0.063	0.012	24.916	0.003	0.003	0.000	0.000	0.000	0.000
40	A	78	SER	0	0.002	-0.002	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	79	THR	0	0.003	0.016	25.548	0.003	0.003	0.000	0.000	0.000	0.000
42	A	80	TYR	0	-0.033	0.006	18.476	0.006	0.006	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.047	0.015	22.410	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	82	GLU	-1	-0.837	-0.922	24.022	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.034	-0.034	21.070	0.009	0.009	0.000	0.000	0.000	0.000
46	A	84	LEU	0	0.005	0.009	17.069	0.009	0.009	0.000	0.000	0.000	0.000
47	A	85	ARG	1	0.834	0.933	20.180	0.035	0.035	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.003	-0.006	22.529	0.002	0.002	0.000	0.000	0.000	0.000
49	A	87	ASP	-1	-0.752	-0.849	17.299	0.062	0.062	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.032	-0.019	17.073	0.005	0.005	0.000	0.000	0.000	0.000
51	A	89	ALA	0	-0.066	-0.026	18.669	0.002	0.002	0.000	0.000	0.000	0.000
52	A	90	GLY	0	0.004	-0.007	20.319	0.001	0.001	0.000	0.000	0.000	0.000
53	A	91	GLY	0	-0.038	-0.011	16.308	0.015	0.015	0.000	0.000	0.000	0.000
54	A	92	SER	0	-0.050	-0.041	14.447	0.011	0.011	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.066	-0.019	14.523	0.007	0.007	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.728	-0.847	11.102	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.798	-0.862	6.464	-0.282	-0.282	0.000	0.000	0.000	0.000
58	A	96	ILE	0	-0.009	-0.004	8.917	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	97	PHE	0	0.002	-0.001	11.389	0.032	0.032	0.000	0.000	0.000	0.000
60	A	98	TRP	0	0.039	0.019	14.991	0.001	0.001	0.000	0.000	0.000	0.000
61	A	99	LEU	0	-0.032	-0.003	18.252	0.024	0.024	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.087	0.024	21.292	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	101	ASN	0	0.061	0.019	24.971	0.000	0.000	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.029	-0.004	27.864	0.003	0.003	0.000	0.000	0.000	0.000
65	A	103	TYR	0	-0.037	-0.026	25.231	0.006	0.006	0.000	0.000	0.000	0.000
66	A	104	PHE	0	0.002	0.013	22.700	0.002	0.002	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.044	0.027	23.741	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	106	ALA	0	0.054	0.022	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	107	TYR	0	-0.033	-0.013	20.502	0.006	0.006	0.000	0.000	0.000	0.000
70	A	108	ALA	0	0.009	0.016	21.599	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.795	-0.863	22.832	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	110	SER	0	-0.089	-0.055	23.492	0.004	0.004	0.000	0.000	0.000	0.000
73	A	111	GLY	0	0.009	0.005	21.231	0.006	0.006	0.000	0.000	0.000	0.000
74	A	112	ARG	1	0.842	0.930	18.008	0.015	0.015	0.000	0.000	0.000	0.000
75	A	113	LEU	0	0.012	0.015	16.553	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	114	MET	0	-0.084	-0.037	9.502	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	115	LYS	1	0.958	0.986	15.710	0.136	0.136	0.000	0.000	0.000	0.000
78	A	116	ILE	0	0.007	0.007	16.217	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.092	-0.045	17.697	0.035	0.035	0.000	0.000	0.000	0.000
80	A	118	THR	0	-0.029	-0.026	17.139	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	119	ASP	-1	-0.830	-0.908	20.066	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	120	ALA	0	-0.018	-0.018	21.916	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	121	ALA	0	-0.014	-0.009	24.439	0.009	0.009	0.000	0.000	0.000	0.000
84	A	122	ASP	-1	-0.774	-0.838	24.491	-0.187	-0.187	0.000	0.000	0.000	0.000
85	A	123	TRP	0	-0.057	-0.039	18.783	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	124	GLU	-1	-0.748	-0.896	25.459	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	125	PRO	0	0.030	0.028	27.706	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	126	ALA	0	0.029	0.029	29.952	0.001	0.001	0.000	0.000	0.000	0.000
89	A	127	VAL	0	-0.031	-0.024	24.409	0.004	0.004	0.000	0.000	0.000	0.000
90	A	128	VAL	0	0.004	-0.009	24.935	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	129	ASP	-1	-0.868	-0.921	26.507	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	130	GLN	0	-0.050	-0.030	27.036	0.006	0.006	0.000	0.000	0.000	0.000
93	A	131	PHE	0	0.006	0.013	22.878	0.003	0.003	0.000	0.000	0.000	0.000
94	A	132	THR	0	-0.027	-0.024	24.232	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	133	ARG	1	0.787	0.848	26.235	0.076	0.076	0.000	0.000	0.000	0.000
96	A	134	SER	0	-0.015	-0.013	26.690	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.011	0.017	28.270	0.000	0.000	0.000	0.000	0.000	0.000
98	A	136	VAL	0	-0.040	-0.015	21.978	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	137	LEU	0	0.058	0.051	21.421	0.009	0.009	0.000	0.000	0.000	0.000
100	A	138	TRP	0	-0.054	-0.055	19.919	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	139	GLY	0	0.031	0.004	17.822	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	140	VAL	0	-0.020	0.009	15.615	0.012	0.012	0.000	0.000	0.000	0.000
103	A	141	PRO	0	0.041	0.021	18.372	0.003	0.003	0.000	0.000	0.000	0.000
104	A	142	GLN	0	-0.050	-0.026	17.274	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.025	0.005	20.673	0.001	0.001	0.000	0.000	0.000	0.000
106	A	144	THR	0	0.019	0.009	24.056	0.004	0.004	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.830	-0.906	27.714	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	146	ALA	0	-0.004	-0.002	30.762	0.005	0.005	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.012	0.020	32.632	0.002	0.002	0.000	0.000	0.000	0.000
110	A	148	ILE	0	-0.069	-0.032	36.258	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.015	-0.007	39.408	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	150	VAL	0	0.012	-0.011	42.116	0.002	0.002	0.000	0.000	0.000	0.000
113	A	151	PHE	0	0.015	0.016	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	TYR	0	0.011	-0.004	45.506	0.003	0.003	0.000	0.000	0.000	0.000
115	A	153	ASN	0	0.053	0.025	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	154	ALA	0	0.044	0.000	51.359	0.001	0.001	0.000	0.000	0.000	0.000
117	A	155	ASP	-1	-0.795	-0.870	53.018	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	156	LEU	0	-0.052	-0.028	54.413	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	LEU	0	-0.041	-0.011	52.253	0.001	0.001	0.000	0.000	0.000	0.000
120	A	158	ALA	0	0.023	0.011	56.533	0.001	0.001	0.000	0.000	0.000	0.000
121	A	159	ALA	0	-0.044	-0.023	58.884	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	-0.004	0.017	59.547	0.001	0.001	0.000	0.000	0.000	0.000
123	A	161	GLY	0	-0.019	-0.003	61.391	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.075	-0.039	55.850	0.000	0.000	0.000	0.000	0.000	0.000
125	A	163	ASP	-1	-0.810	-0.883	54.664	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	164	PRO	0	0.026	-0.003	50.449	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	THR	0	-0.007	-0.017	50.990	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	166	GLN	0	-0.007	-0.014	52.176	0.000	0.000	0.000	0.000	0.000	0.000
129	A	167	VAL	0	0.007	0.002	49.667	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	ASP	-1	-0.807	-0.894	46.844	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.117	-0.060	49.053	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	LEU	0	-0.019	0.020	51.620	0.001	0.001	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.848	0.911	51.159	0.034	0.034	0.000	0.000	0.000	0.000
134	A	172	TRP	0	-0.030	-0.004	48.289	0.003	0.003	0.000	0.000	0.000	0.000
135	A	173	SER	0	-0.008	-0.038	53.199	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	ARG	1	0.895	0.948	55.439	0.024	0.024	0.000	0.000	0.000	0.000
137	A	175	GLY	0	-0.014	0.006	57.953	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	ASP	-1	-0.935	-0.980	59.794	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	177	ASP	-1	-0.835	-0.883	56.337	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.787	-0.864	56.301	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	179	THR	0	0.013	-0.011	56.151	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	LEU	0	-0.026	-0.004	51.638	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.837	0.883	55.429	0.023	0.023	0.000	0.000	0.000	0.000
144	A	182	PRO	0	0.002	0.001	58.196	0.001	0.001	0.000	0.000	0.000	0.000
145	A	183	MET	0	-0.002	0.008	55.753	0.001	0.001	0.000	0.000	0.000	0.000
146	A	184	LEU	0	-0.002	-0.012	53.236	0.001	0.001	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.004	0.004	57.305	0.001	0.001	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.822	0.896	60.495	0.026	0.026	0.000	0.000	0.000	0.000
149	A	187	LEU	0	-0.003	0.009	54.988	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	THR	0	0.003	0.012	58.169	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	VAL	0	-0.037	-0.026	59.900	0.000	0.000	0.000	0.000	0.000	0.000
152	A	190	ASP	-1	-0.728	-0.842	62.369	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	191	ALA	0	-0.018	-0.029	65.042	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ASP	-1	-0.808	-0.848	66.510	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	193	GLY	0	-0.037	-0.013	66.888	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ARG	1	0.719	0.848	67.433	0.013	0.013	0.000	0.000	0.000	0.000
157	A	195	THR	0	0.061	0.032	63.442	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ALA	0	0.058	0.038	62.337	0.001	0.001	0.000	0.000	0.000	0.000
159	A	197	ASN	0	-0.041	-0.012	64.321	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.059	-0.040	66.380	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PRO	0	-0.011	-0.015	69.579	0.000	0.000	0.000	0.000	0.000	0.000
162	A	200	GLY	0	0.004	-0.014	72.382	0.000	0.000	0.000	0.000	0.000	0.000
163	A	201	PHE	0	-0.033	0.002	62.713	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.781	-0.862	67.971	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	203	ALA	0	0.065	0.030	63.407	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	ARG	1	0.809	0.880	63.147	0.010	0.010	0.000	0.000	0.000	0.000
167	A	205	ARG	1	0.727	0.818	64.514	0.012	0.012	0.000	0.000	0.000	0.000
168	A	206	VAL	0	0.027	0.023	59.394	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	ARG	1	0.851	0.929	60.509	0.018	0.018	0.000	0.000	0.000	0.000
170	A	208	GLN	0	-0.018	-0.014	57.315	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	TRP	0	0.069	0.035	54.605	0.000	0.000	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.035	0.023	55.531	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	TYR	0	-0.029	-0.043	48.522	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	212	ASN	0	0.063	-0.007	45.795	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	ALA	0	-0.043	-0.009	48.788	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	ALA	0	0.064	0.028	47.930	0.001	0.001	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.011	-0.027	46.869	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	216	ASP	-1	-0.836	-0.916	41.928	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	217	PRO	0	0.008	-0.008	39.942	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	218	GLN	0	0.005	-0.010	34.653	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	219	ALA	0	0.025	0.020	39.624	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	220	ILE	0	-0.017	0.002	42.077	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	TYR	0	0.051	0.028	43.518	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	222	LEU	0	-0.030	-0.020	38.378	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ASN	0	0.041	0.019	40.790	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	224	TYR	0	0.010	0.034	42.942	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	ILE	0	-0.010	-0.013	44.122	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	GLY	0	0.023	0.019	42.663	0.000	0.000	0.000	0.000	0.000	0.000
189	A	227	SER	0	-0.018	-0.013	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	228	ALA	0	0.000	0.005	46.127	0.001	0.001	0.000	0.000	0.000	0.000
191	A	229	GLY	0	-0.023	-0.009	45.821	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	GLY	0	-0.034	-0.002	46.206	0.001	0.001	0.000	0.000	0.000	0.000
193	A	231	VAL	0	-0.045	-0.031	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	232	PHE	0	0.076	0.018	39.806	0.002	0.002	0.000	0.000	0.000	0.000
195	A	233	GLN	0	0.016	0.001	35.385	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.958	0.976	38.112	0.033	0.033	0.000	0.000	0.000	0.000
197	A	235	ASP	-1	-0.894	-0.945	36.068	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	236	GLY	0	0.008	0.018	35.604	0.002	0.002	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.835	0.915	36.300	0.025	0.025	0.000	0.000	0.000	0.000
200	A	238	PHE	0	0.032	0.018	39.594	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	239	ALA	0	-0.027	-0.026	42.174	0.001	0.001	0.000	0.000	0.000	0.000
202	A	240	PHE	0	0.054	0.031	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.815	-0.860	46.172	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	242	ASN	0	-0.080	-0.050	46.157	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.037	-0.001	50.018	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	GLY	0	0.092	0.062	49.142	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.028	0.003	47.200	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	ILE	0	-0.054	-0.026	49.015	0.001	0.001	0.000	0.000	0.000	0.000
209	A	247	GLU	-1	-0.895	-0.957	52.419	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	248	ALA	0	0.014	0.006	48.758	0.001	0.001	0.000	0.000	0.000	0.000
211	A	249	PHE	0	0.023	0.000	46.448	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	ARG	1	0.867	0.915	51.809	0.021	0.021	0.000	0.000	0.000	0.000
213	A	251	TYR	0	-0.108	-0.086	52.556	0.001	0.001	0.000	0.000	0.000	0.000
214	A	252	LEU	0	0.000	-0.002	48.499	0.001	0.001	0.000	0.000	0.000	0.000
215	A	253	VAL	0	0.008	0.010	53.074	0.001	0.001	0.000	0.000	0.000	0.000
216	A	254	GLY	0	0.062	0.042	55.662	0.001	0.001	0.000	0.000	0.000	0.000
217	A	255	LEU	0	-0.012	-0.018	52.710	0.000	0.000	0.000	0.000	0.000	0.000
218	A	256	ILE	0	-0.058	-0.016	52.242	0.000	0.000	0.000	0.000	0.000	0.000
219	A	257	ASN	0	-0.071	-0.046	56.759	0.002	0.002	0.000	0.000	0.000	0.000
220	A	258	ASP	-1	-0.946	-0.963	60.041	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	259	ASP	-1	-0.833	-0.896	59.260	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	260	HIS	0	-0.073	-0.031	59.523	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	VAL	0	0.022	0.005	56.080	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.060	-0.027	52.981	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	263	PRO	0	-0.003	-0.005	52.356	0.001	0.001	0.000	0.000	0.000	0.000
226	A	264	PRO	0	0.034	0.028	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	ALA	0	0.064	0.031	53.011	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	SER	0	-0.067	-0.047	52.985	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.874	-0.919	53.625	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	268	THR	0	-0.063	-0.043	49.301	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.017	-0.002	48.211	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	270	ASP	-1	-0.955	-0.972	45.379	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	271	ASN	0	-0.057	-0.019	46.666	0.001	0.001	0.000	0.000	0.000	0.000
234	A	272	GLY	0	0.056	0.024	43.671	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	273	ASP	-1	-0.822	-0.894	41.922	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	274	PHE	0	0.009	0.027	44.760	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	SER	0	0.041	-0.006	47.268	0.001	0.001	0.000	0.000	0.000	0.000
238	A	276	ARG	1	0.835	0.905	38.798	0.030	0.030	0.000	0.000	0.000	0.000
239	A	277	ASN	0	-0.012	-0.026	45.422	0.001	0.001	0.000	0.000	0.000	0.000
240	A	278	GLN	0	-0.020	-0.006	48.324	0.001	0.001	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.033	-0.012	46.652	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.000	-0.001	44.614	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	ALA	0	-0.051	-0.020	49.080	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	GLY	0	-0.004	0.002	52.236	0.001	0.001	0.000	0.000	0.000	0.000
245	A	283	LYS	1	0.899	0.953	53.701	0.015	0.015	0.000	0.000	0.000	0.000
246	A	284	MET	0	-0.022	0.000	50.527	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	ALA	0	0.002	0.017	52.243	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	LEU	0	-0.016	-0.013	50.002	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.006	-0.014	43.001	0.002	0.002	0.000	0.000	0.000	0.000
250	A	288	GLN	0	-0.032	-0.022	43.875	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.038	0.023	41.290	0.001	0.001	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.100	0.034	37.239	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	291	THR	0	0.018	0.005	33.337	0.004	0.004	0.000	0.000	0.000	0.000
254	A	292	TYR	0	0.003	0.015	34.237	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	SER	0	-0.023	-0.028	35.329	0.005	0.005	0.000	0.000	0.000	0.000
256	A	294	LEU	0	-0.015	0.010	35.458	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	ALA	0	0.010	0.005	35.360	0.002	0.002	0.000	0.000	0.000	0.000
258	A	296	PRO	0	-0.044	-0.033	37.168	0.003	0.003	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.023	0.017	40.286	0.003	0.003	0.000	0.000	0.000	0.000
260	A	298	ALA	0	-0.004	-0.014	39.755	0.002	0.002	0.000	0.000	0.000	0.000
261	A	299	ARG	1	0.716	0.842	39.342	0.026	0.026	0.000	0.000	0.000	0.000
262	A	300	ASP	-1	-0.766	-0.848	42.261	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	301	ALA	0	-0.004	0.001	45.510	0.002	0.002	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.065	-0.021	47.519	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	PHE	0	-0.067	-0.028	49.096	0.001	0.001	0.000	0.000	0.000	0.000
266	A	304	HIS	0	-0.057	-0.047	49.750	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	305	TRP	0	-0.017	-0.018	41.169	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.038	0.020	45.276	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	307	VAL	0	-0.034	-0.014	41.379	0.001	0.001	0.000	0.000	0.000	0.000
270	A	308	ALA	0	0.030	0.023	44.540	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	309	MET	0	-0.055	-0.037	42.233	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	310	LEU	0	0.008	0.024	41.897	0.002	0.002	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.018	0.026	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	312	ALA	0	-0.042	-0.028	47.590	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	313	GLY	0	0.071	0.034	48.283	0.002	0.002	0.000	0.000	0.000	0.000
276	A	314	PRO	0	-0.031	-0.020	50.010	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.067	-0.025	47.060	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	GLY	0	-0.001	0.002	46.570	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.801	0.879	44.093	0.049	0.049	0.000	0.000	0.000	0.000
280	A	318	VAL	0	-0.025	-0.001	40.838	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	319	SER	0	0.037	0.010	37.651	0.003	0.003	0.000	0.000	0.000	0.000
282	A	320	VAL	0	-0.032	-0.018	36.011	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.025	-0.011	32.416	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	322	ASN	0	-0.064	-0.057	28.300	0.005	0.005	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.062	0.038	26.747	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.056	-0.014	20.814	0.006	0.006	0.000	0.000	0.000	0.000
287	A	325	ALA	0	0.024	0.020	20.088	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	326	ALA	0	-0.020	-0.009	14.499	0.013	0.013	0.000	0.000	0.000	0.000
289	A	327	ALA	0	0.042	0.023	16.021	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.023	0.010	12.110	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	329	ASN	0	-0.022	-0.018	11.200	0.040	0.040	0.000	0.000	0.000	0.000
292	A	330	SER	0	-0.075	-0.062	11.766	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	331	ALA	0	-0.014	-0.007	12.987	0.006	0.006	0.000	0.000	0.000	0.000
294	A	332	SER	0	-0.039	-0.041	7.076	0.025	0.025	0.000	0.000	0.000	0.000
295	A	333	LYS	1	0.953	0.972	6.238	-0.525	-0.525	0.000	0.000	0.000	0.000
296	A	334	HIS	0	0.002	0.002	2.482	-2.347	-0.919	2.925	-0.911	-3.443	-0.005
297	A	335	PRO	0	0.037	0.008	4.609	-0.327	-0.233	-0.001	-0.010	-0.083	0.000
298	A	336	ASP	-1	-0.833	-0.915	5.618	-0.757	-0.757	0.000	0.000	0.000	0.000
299	A	337	ALA	0	0.037	0.020	2.386	-0.637	-0.308	1.142	-0.445	-1.027	0.000
300	A	338	VAL	0	0.019	0.011	4.417	-0.145	-0.045	-0.001	-0.030	-0.070	0.000
301	A	339	ARG	1	0.875	0.927	7.319	0.507	0.507	0.000	0.000	0.000	0.000
302	A	340	GLN	0	-0.017	-0.006	5.362	0.232	0.232	0.000	0.000	0.000	0.000
303	A	341	VAL	0	0.006	0.006	6.338	0.095	0.095	0.000	0.000	0.000	0.000
304	A	342	LEU	0	0.010	-0.012	9.176	0.128	0.128	0.000	0.000	0.000	0.000
305	A	343	ALA	0	0.002	0.003	12.042	0.072	0.072	0.000	0.000	0.000	0.000
306	A	344	TRP	0	-0.035	-0.008	11.940	0.017	0.017	0.000	0.000	0.000	0.000
307	A	345	MET	0	-0.034	0.000	12.632	0.055	0.055	0.000	0.000	0.000	0.000
308	A	346	GLY	0	0.025	0.028	15.043	0.054	0.054	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.039	-0.022	16.881	0.031	0.031	0.000	0.000	0.000	0.000
310	A	348	THR	0	0.034	-0.007	18.896	0.003	0.003	0.000	0.000	0.000	0.000
311	A	349	GLU	-1	-0.860	-0.906	18.621	-0.311	-0.311	0.000	0.000	0.000	0.000
312	A	350	GLY	0	0.030	0.016	16.818	0.018	0.018	0.000	0.000	0.000	0.000
313	A	351	ASN	0	0.024	0.010	17.644	0.035	0.035	0.000	0.000	0.000	0.000
314	A	352	SER	0	0.035	-0.005	20.013	0.033	0.033	0.000	0.000	0.000	0.000
315	A	353	TYR	0	-0.106	-0.075	18.841	0.038	0.038	0.000	0.000	0.000	0.000
316	A	354	LEU	0	-0.029	-0.017	18.466	0.021	0.021	0.000	0.000	0.000	0.000
317	A	355	GLY	0	0.036	0.029	22.526	0.016	0.016	0.000	0.000	0.000	0.000
318	A	356	ARG	1	0.863	0.941	21.754	0.188	0.188	0.000	0.000	0.000	0.000
319	A	357	HIS	0	-0.019	-0.018	23.802	0.018	0.018	0.000	0.000	0.000	0.000
320	A	358	GLY	0	0.012	0.005	28.212	0.010	0.010	0.000	0.000	0.000	0.000
321	A	359	ALA	0	-0.024	-0.016	28.535	0.004	0.004	0.000	0.000	0.000	0.000
322	A	360	ALA	0	-0.005	0.004	25.735	0.003	0.003	0.000	0.000	0.000	0.000
323	A	361	ILE	0	0.019	0.009	27.143	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	362	PRO	0	-0.019	-0.007	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	363	ALA	0	0.027	0.021	22.914	0.012	0.012	0.000	0.000	0.000	0.000
326	A	364	VAL	0	-0.032	-0.008	20.628	0.001	0.001	0.000	0.000	0.000	0.000
327	A	365	LEU	0	0.013	0.005	23.915	0.008	0.008	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.038	-0.061	24.872	0.003	0.003	0.000	0.000	0.000	0.000
329	A	367	ALA	0	-0.032	-0.019	23.400	0.000	0.000	0.000	0.000	0.000	0.000
330	A	368	GLN	0	-0.083	-0.050	25.526	0.012	0.012	0.000	0.000	0.000	0.000
331	A	369	PRO	0	0.019	0.012	28.502	0.009	0.009	0.000	0.000	0.000	0.000
332	A	370	VAL	0	0.013	0.014	26.332	0.008	0.008	0.000	0.000	0.000	0.000
333	A	371	TYR	0	0.004	0.001	29.413	0.008	0.008	0.000	0.000	0.000	0.000
334	A	372	PHE	0	0.018	0.001	31.020	0.009	0.009	0.000	0.000	0.000	0.000
335	A	373	ASP	-1	-0.907	-0.930	32.552	-0.095	-0.095	0.000	0.000	0.000	0.000
336	A	374	TYR	0	-0.093	-0.034	31.278	0.010	0.010	0.000	0.000	0.000	0.000
337	A	375	TRP	0	0.000	-0.004	33.095	0.010	0.010	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.029	0.011	36.728	0.005	0.005	0.000	0.000	0.000	0.000
339	A	377	ALA	0	-0.046	-0.022	37.029	0.005	0.005	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.793	0.891	34.219	0.065	0.065	0.000	0.000	0.000	0.000
341	A	379	GLY	0	-0.005	0.009	40.291	0.003	0.003	0.000	0.000	0.000	0.000
342	A	380	VAL	0	-0.041	-0.019	39.786	0.002	0.002	0.000	0.000	0.000	0.000
343	A	381	ASP	-1	-0.792	-0.881	39.597	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	382	VAL	0	-0.022	-0.011	35.079	0.002	0.002	0.000	0.000	0.000	0.000
345	A	383	THR	0	-0.016	-0.036	37.682	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	384	PRO	0	-0.009	-0.008	38.568	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	385	PHE	0	0.000	0.000	36.135	0.000	0.000	0.000	0.000	0.000	0.000
348	A	386	PHE	0	0.032	0.009	30.857	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	ALA	0	-0.022	-0.014	35.765	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	388	VAL	0	0.001	-0.001	38.177	0.001	0.001	0.000	0.000	0.000	0.000
351	A	389	LEU	0	0.007	0.015	32.537	0.002	0.002	0.000	0.000	0.000	0.000
352	A	390	ASN	0	-0.064	-0.029	36.328	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	391	GLY	0	-0.005	0.021	38.112	0.001	0.001	0.000	0.000	0.000	0.000
354	A	392	PRO	0	-0.020	-0.023	38.400	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	393	ARG	1	0.850	0.913	33.848	0.084	0.084	0.000	0.000	0.000	0.000
356	A	394	ILE	0	-0.045	-0.008	37.636	0.002	0.002	0.000	0.000	0.000	0.000
357	A	395	ALA	0	0.012	0.004	32.604	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	396	ALA	0	0.014	0.008	32.423	0.005	0.005	0.000	0.000	0.000	0.000
359	A	397	PRO	0	-0.043	-0.008	33.192	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.020	-0.006	32.321	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	GLY	0	0.038	0.027	30.702	0.000	0.000	0.000	0.000	0.000	0.000
362	A	400	ALA	0	-0.021	-0.025	31.514	0.004	0.004	0.000	0.000	0.000	0.000
363	A	401	GLY	0	0.026	0.014	32.866	0.000	0.000	0.000	0.000	0.000	0.000
364	A	402	PHE	0	0.007	0.016	34.694	0.001	0.001	0.000	0.000	0.000	0.000
365	A	403	ALA	0	0.029	0.009	35.315	0.000	0.000	0.000	0.000	0.000	0.000
366	A	404	ALA	0	0.036	0.026	37.204	0.001	0.001	0.000	0.000	0.000	0.000
367	A	405	GLY	0	0.021	0.007	39.648	0.001	0.001	0.000	0.000	0.000	0.000
368	A	406	GLN	0	-0.033	-0.048	39.650	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	407	GLN	0	-0.001	-0.015	40.644	0.001	0.001	0.000	0.000	0.000	0.000
370	A	408	ALA	0	-0.029	-0.005	43.276	0.001	0.001	0.000	0.000	0.000	0.000
371	A	409	LEU	0	-0.053	-0.024	43.073	0.000	0.000	0.000	0.000	0.000	0.000
372	A	410	GLU	-1	-0.778	-0.861	43.526	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	411	PRO	0	0.027	0.018	46.861	0.000	0.000	0.000	0.000	0.000	0.000
374	A	412	TYR	0	-0.038	-0.030	49.757	0.000	0.000	0.000	0.000	0.000	0.000
375	A	413	PHE	0	-0.016	-0.014	45.668	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	414	ASP	-1	-0.803	-0.900	49.440	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	415	GLU	-1	-0.840	-0.912	51.612	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	416	MET	0	-0.048	-0.012	50.158	0.000	0.000	0.000	0.000	0.000	0.000
379	A	417	PHE	0	-0.013	-0.016	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	418	LEU	0	-0.045	-0.015	53.738	0.000	0.000	0.000	0.000	0.000	0.000
381	A	419	GLY	0	0.016	0.024	56.809	0.001	0.001	0.000	0.000	0.000	0.000
382	A	420	ARG	1	0.767	0.877	58.129	0.011	0.011	0.000	0.000	0.000	0.000
383	A	421	GLY	0	-0.008	-0.002	58.392	0.000	0.000	0.000	0.000	0.000	0.000
384	A	422	ASP	-1	-0.725	-0.846	59.195	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	423	VAL	0	0.031	0.031	53.221	0.000	0.000	0.000	0.000	0.000	0.000
386	A	424	THR	0	-0.078	-0.057	54.514	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	425	THR	0	-0.020	-0.018	55.380	0.000	0.000	0.000	0.000	0.000	0.000
388	A	426	THR	0	0.005	-0.005	53.039	0.001	0.001	0.000	0.000	0.000	0.000
389	A	427	LEU	0	0.015	0.012	49.206	0.000	0.000	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.815	0.875	50.395	0.018	0.018	0.000	0.000	0.000	0.000
391	A	429	GLN	0	-0.044	-0.026	51.600	0.000	0.000	0.000	0.000	0.000	0.000
392	A	430	ALA	0	0.056	0.038	48.652	0.001	0.001	0.000	0.000	0.000	0.000
393	A	431	GLN	0	0.026	0.019	46.063	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.029	-0.017	46.728	0.000	0.000	0.000	0.000	0.000	0.000
395	A	433	ALA	0	-0.006	-0.003	47.747	0.001	0.001	0.000	0.000	0.000	0.000
396	A	434	ALA	0	0.041	0.026	43.378	0.001	0.001	0.000	0.000	0.000	0.000
397	A	435	ASN	0	-0.053	-0.034	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	436	ALA	0	-0.034	-0.007	43.235	0.001	0.001	0.000	0.000	0.000	0.000
399	A	437	ALA	0	-0.026	0.003	43.017	0.002	0.002	0.000	0.000	0.000	0.000
400	A	438	THR	0	-0.074	-0.048	37.976	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ILE)