FMO DATABASE

FMODB ID: LL219

Calculation Name: 2I5K-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5K

Chain ID: A

ChEMBL ID:

UniProt ID: P32861

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	473
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8898506.050912
FMO2-HF: Nuclear repulsion	8714825.02752
FMO2-HF: Total energy	-183681.023392
FMO2-MP2: Total energy	-184224.039758

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:21:ACE )

Summations of interaction energy for fragment #1(A:21:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.191	2.583	-0.001	-0.668	-0.724	-0.002

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.003

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	23	ALA	0	0.038	0.011	3.941	0.336	1.553	-0.003	-0.633	-0.581	-0.002
4	A	24	ALA	0	0.018	0.022	4.709	0.200	0.296	0.000	-0.011	-0.086	0.000
5	A	25	SER	0	0.031	0.003	6.081	0.057	0.057	0.000	0.000	0.000	0.000
6	A	26	GLN	0	-0.016	-0.009	7.838	0.207	0.207	0.000	0.000	0.000	0.000
7	A	27	MET	0	0.033	0.045	9.256	0.102	0.102	0.000	0.000	0.000	0.000
8	A	28	ARG	1	0.848	0.893	10.334	0.093	0.093	0.000	0.000	0.000	0.000
9	A	29	ASN	0	0.011	0.014	11.856	0.088	0.088	0.000	0.000	0.000	0.000
10	A	30	ALA	0	-0.001	0.003	13.543	0.041	0.041	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.001	0.004	14.762	0.028	0.028	0.000	0.000	0.000	0.000
12	A	32	ASN	0	-0.024	-0.011	16.416	0.005	0.005	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.812	0.916	17.310	0.208	0.208	0.000	0.000	0.000	0.000
14	A	34	LEU	0	0.008	-0.001	20.859	0.012	0.012	0.000	0.000	0.000	0.000
15	A	35	ALA	0	0.036	0.006	24.333	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	36	NME	0	-0.085	-0.017	27.639	0.007	0.007	0.000	0.000	0.000	0.000
17	A	43	ACE	0	0.032	0.010	33.000	0.000	0.000	0.000	0.000	0.000	0.000
18	A	44	ALA	0	0.025	0.008	30.289	0.002	0.002	0.000	0.000	0.000	0.000
19	A	45	ARG	1	0.891	0.942	32.331	0.025	0.025	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.058	0.034	30.667	0.000	0.000	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.871	0.923	23.889	0.051	0.051	0.000	0.000	0.000	0.000
22	A	48	PHE	0	0.059	0.038	23.700	0.005	0.005	0.000	0.000	0.000	0.000
23	A	49	GLU	-1	-0.779	-0.906	21.129	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.029	-0.016	20.567	0.008	0.008	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.806	-0.908	21.509	0.020	0.020	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.005	0.004	18.699	0.009	0.009	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.841	-0.905	15.787	0.002	0.002	0.000	0.000	0.000	0.000
28	A	54	SER	0	0.035	0.020	16.138	0.027	0.027	0.000	0.000	0.000	0.000
29	A	55	PHE	0	0.004	-0.002	14.732	0.022	0.022	0.000	0.000	0.000	0.000
30	A	56	PHE	0	-0.022	-0.010	8.859	0.038	0.038	0.000	0.000	0.000	0.000
31	A	57	THR	0	-0.026	-0.034	11.945	0.052	0.052	0.000	0.000	0.000	0.000
32	A	58	LEU	0	0.070	0.034	13.205	0.057	0.057	0.000	0.000	0.000	0.000
33	A	59	PHE	0	-0.009	-0.024	9.818	0.051	0.051	0.000	0.000	0.000	0.000
34	A	60	ARG	1	0.896	0.963	7.152	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.790	0.866	9.116	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	62	TYR	0	0.014	0.009	11.395	0.042	0.042	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.012	-0.005	3.902	-0.032	0.047	0.002	-0.024	-0.057	0.000
38	A	64	VAL	0	-0.029	-0.021	7.469	0.123	0.123	0.000	0.000	0.000	0.000
39	A	65	GLU	-1	-0.835	-0.909	9.090	0.279	0.279	0.000	0.000	0.000	0.000
40	A	66	LYS	1	0.860	0.942	9.542	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	67	SER	0	-0.094	-0.030	8.829	-0.104	-0.104	0.000	0.000	0.000	0.000
42	A	68	SER	0	0.028	0.020	10.947	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	69	ARG	1	0.831	0.884	13.692	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	70	THR	0	0.063	0.036	15.964	0.019	0.019	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.073	-0.053	18.388	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	72	LEU	0	-0.017	0.014	21.993	0.010	0.010	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.808	-0.883	24.115	0.143	0.143	0.000	0.000	0.000	0.000
48	A	74	TRP	0	0.068	0.007	25.970	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	75	ASP	-1	-0.916	-0.969	29.126	0.097	0.097	0.000	0.000	0.000	0.000
50	A	76	LYS	1	0.838	0.927	26.470	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	77	ILE	0	-0.101	-0.038	30.024	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	78	LYS	1	0.862	0.941	32.423	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	79	SER	0	-0.024	-0.028	35.925	0.000	0.000	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.000	0.001	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	81	ASN	0	-0.014	0.008	39.464	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.008	-0.021	42.462	0.000	0.000	0.000	0.000	0.000	0.000
57	A	83	ASP	-1	-0.874	-0.934	41.285	0.049	0.049	0.000	0.000	0.000	0.000
58	A	84	GLU	-1	-0.889	-0.952	36.941	0.066	0.066	0.000	0.000	0.000	0.000
59	A	85	VAL	0	-0.064	-0.040	39.118	0.002	0.002	0.000	0.000	0.000	0.000
60	A	86	VAL	0	0.016	0.022	41.638	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	87	LYS	1	0.938	0.970	45.018	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	88	TYR	0	0.027	-0.015	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.912	-0.965	49.702	0.030	0.030	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.019	-0.013	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	ILE	0	0.036	0.028	46.105	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	92	SER	0	-0.096	-0.045	50.720	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	93	GLN	0	-0.049	-0.025	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	94	GLN	0	0.053	0.011	49.620	0.001	0.001	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.091	-0.023	53.103	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.870	-0.930	54.006	0.021	0.021	0.000	0.000	0.000	0.000
71	A	97	ASN	0	-0.019	-0.013	52.858	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	98	VAL	0	0.093	0.046	53.520	0.000	0.000	0.000	0.000	0.000	0.000
73	A	99	SER	0	-0.011	-0.010	54.177	0.000	0.000	0.000	0.000	0.000	0.000
74	A	100	ASN	0	0.014	-0.005	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	101	LEU	0	0.063	0.042	49.029	0.001	0.001	0.000	0.000	0.000	0.000
76	A	102	SER	0	-0.058	-0.027	48.851	0.000	0.000	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.924	0.972	45.941	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.023	0.007	43.671	0.002	0.002	0.000	0.000	0.000	0.000
79	A	105	ALA	0	0.024	0.003	41.782	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	106	VAL	0	0.019	0.013	42.176	0.002	0.002	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.006	0.010	36.049	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.868	0.924	39.485	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	109	LEU	0	-0.021	-0.008	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	110	ASN	0	0.022	0.012	35.738	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	111	GLY	0	0.044	0.033	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	112	GLY	0	-0.044	-0.004	33.585	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	113	LEU	0	0.066	0.019	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.040	0.005	37.284	0.002	0.002	0.000	0.000	0.000	0.000
89	A	115	THR	0	0.056	0.040	37.397	0.000	0.000	0.000	0.000	0.000	0.000
90	A	116	SER	0	-0.055	-0.011	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	117	MET	0	0.033	-0.005	39.842	0.001	0.001	0.000	0.000	0.000	0.000
92	A	118	GLY	0	-0.069	-0.049	42.794	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	119	CYS	0	-0.016	0.000	44.161	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	120	VAL	0	0.057	0.017	41.544	0.000	0.000	0.000	0.000	0.000	0.000
95	A	121	GLY	0	0.066	0.059	40.748	0.000	0.000	0.000	0.000	0.000	0.000
96	A	122	PRO	0	0.024	-0.008	39.195	0.001	0.001	0.000	0.000	0.000	0.000
97	A	123	LYS	1	0.824	0.903	39.143	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	124	SER	0	-0.041	-0.058	40.912	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	125	VAL	0	0.048	0.009	42.918	0.000	0.000	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.036	-0.009	43.386	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.938	-0.974	46.923	0.008	0.008	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.044	-0.023	48.612	0.000	0.000	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.825	0.865	50.617	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.893	-0.930	54.052	0.010	0.010	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.041	0.030	55.426	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	ASN	0	-0.021	0.016	52.590	0.000	0.000	0.000	0.000	0.000	0.000
107	A	133	THR	0	-0.003	0.001	47.882	0.001	0.001	0.000	0.000	0.000	0.000
108	A	134	PHE	0	0.013	-0.006	44.690	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.032	0.009	43.348	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ASP	-1	-0.763	-0.842	46.770	0.009	0.009	0.000	0.000	0.000	0.000
111	A	137	LEU	0	-0.027	-0.013	49.273	0.000	0.000	0.000	0.000	0.000	0.000
112	A	138	SER	0	0.024	0.024	46.380	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	VAL	0	0.007	0.005	48.412	0.000	0.000	0.000	0.000	0.000	0.000
114	A	140	ARG	1	0.906	0.935	50.256	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	141	GLN	0	0.016	0.003	49.322	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	ILE	0	0.004	0.006	47.769	0.000	0.000	0.000	0.000	0.000	0.000
117	A	143	GLU	-1	-0.828	-0.907	51.202	0.010	0.010	0.000	0.000	0.000	0.000
118	A	144	TYR	0	-0.057	-0.027	54.220	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.038	0.011	50.374	0.000	0.000	0.000	0.000	0.000	0.000
120	A	146	ASN	0	-0.035	-0.008	51.840	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	ARG	1	0.826	0.903	55.317	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	148	GLN	0	-0.033	-0.008	58.373	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	149	TYR	0	-0.009	-0.021	55.085	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	ASP	-1	-0.904	-0.925	58.225	0.013	0.013	0.000	0.000	0.000	0.000
125	A	151	SER	0	-0.051	-0.035	52.923	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	ASP	-1	-0.866	-0.928	51.407	0.014	0.014	0.000	0.000	0.000	0.000
127	A	153	VAL	0	0.005	-0.004	47.182	0.001	0.001	0.000	0.000	0.000	0.000
128	A	154	PRO	0	-0.068	-0.012	44.431	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.002	0.002	44.089	0.002	0.002	0.000	0.000	0.000	0.000
130	A	156	LEU	0	-0.016	-0.017	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	157	LEU	0	-0.025	-0.012	39.601	0.002	0.002	0.000	0.000	0.000	0.000
132	A	158	MET	0	0.024	0.036	31.511	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	159	ASN	0	-0.056	-0.031	35.351	0.002	0.002	0.000	0.000	0.000	0.000
134	A	160	SER	0	0.069	0.033	31.123	0.002	0.002	0.000	0.000	0.000	0.000
135	A	161	PHE	0	0.058	0.029	27.555	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	162	ASN	0	-0.016	-0.002	31.157	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	163	THR	0	-0.012	-0.013	34.337	0.000	0.000	0.000	0.000	0.000	0.000
138	A	164	ASP	-1	-0.842	-0.911	35.203	0.005	0.005	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.964	0.971	37.255	0.005	0.005	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.874	-0.933	39.840	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	THR	0	-0.046	-0.067	39.725	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	GLU	-1	-0.872	-0.910	40.974	0.001	0.001	0.000	0.000	0.000	0.000
143	A	169	HIS	0	0.015	-0.008	42.762	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.035	0.012	44.844	0.000	0.000	0.000	0.000	0.000	0.000
145	A	171	ILE	0	0.030	-0.009	42.710	0.000	0.000	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.840	0.917	45.837	0.000	0.000	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.865	0.949	49.137	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	174	TYR	0	-0.110	-0.088	47.853	0.000	0.000	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.011	0.000	51.760	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	ALA	0	-0.047	-0.022	53.417	0.000	0.000	0.000	0.000	0.000	0.000
151	A	177	ASN	0	0.041	0.035	53.457	0.000	0.000	0.000	0.000	0.000	0.000
152	A	178	ARG	1	0.781	0.880	52.729	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	179	ILE	0	0.038	0.008	48.052	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	ARG	1	0.883	0.962	46.095	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	181	ILE	0	-0.014	-0.014	45.118	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.830	0.913	41.968	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	183	SER	0	-0.029	-0.007	39.213	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	PHE	0	0.067	0.023	32.747	0.000	0.000	0.000	0.000	0.000	0.000
159	A	185	ASN	0	0.020	0.025	31.826	0.003	0.003	0.000	0.000	0.000	0.000
160	A	186	GLN	0	-0.026	-0.016	28.029	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	187	SER	0	0.018	-0.004	24.493	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.803	0.906	25.770	0.018	0.018	0.000	0.000	0.000	0.000
163	A	189	PHE	0	0.059	0.030	19.377	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.016	0.016	18.222	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	191	ARG	1	0.888	0.962	19.628	0.015	0.015	0.000	0.000	0.000	0.000
166	A	192	VAL	0	-0.010	-0.003	14.443	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	193	TYR	0	0.015	0.011	17.360	0.025	0.025	0.000	0.000	0.000	0.000
168	A	194	LYS	1	0.853	0.921	16.126	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	195	ASP	-1	-0.896	-0.945	15.512	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.014	-0.022	14.508	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	197	LEU	0	-0.053	-0.026	10.128	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.008	0.017	12.506	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.007	-0.020	14.120	0.036	0.036	0.000	0.000	0.000	0.000
174	A	200	VAL	0	-0.013	0.003	17.239	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	201	PRO	0	-0.019	0.010	20.488	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.050	-0.030	21.078	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.868	-0.945	22.970	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	204	TYR	0	-0.042	-0.034	25.533	0.003	0.003	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.886	-0.972	26.873	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	206	SER	0	0.018	0.029	25.908	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	207	PRO	0	0.027	-0.008	27.136	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	LEU	0	0.054	0.046	28.215	0.001	0.001	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.918	-0.957	28.595	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	210	ALA	0	-0.031	-0.023	24.007	0.003	0.003	0.000	0.000	0.000	0.000
185	A	211	TRP	0	-0.001	0.010	22.017	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	TYR	0	-0.111	-0.141	20.055	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	213	PRO	0	0.012	0.021	24.797	0.001	0.001	0.000	0.000	0.000	0.000
188	A	214	PRO	0	0.026	0.021	22.369	0.002	0.002	0.000	0.000	0.000	0.000
189	A	215	GLY	0	0.051	0.021	24.220	0.009	0.009	0.000	0.000	0.000	0.000
190	A	216	HIS	0	0.006	-0.009	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	217	GLY	0	0.025	-0.035	25.822	0.000	0.000	0.000	0.000	0.000	0.000
192	A	218	ASP	-1	-0.814	-0.907	24.734	0.045	0.045	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.001	0.003	26.314	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	220	PHE	0	0.055	0.016	26.960	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.807	-0.914	23.423	0.066	0.066	0.000	0.000	0.000	0.000
196	A	222	SER	0	-0.021	-0.017	26.721	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	223	LEU	0	-0.049	-0.022	29.127	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	224	HIS	0	-0.021	-0.028	27.512	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	225	VAL	0	-0.017	0.001	26.860	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	226	SER	0	-0.076	-0.034	30.112	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	227	GLY	0	0.078	0.043	33.585	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.824	-0.929	35.518	0.018	0.018	0.000	0.000	0.000	0.000
203	A	229	LEU	0	0.005	0.023	31.966	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.879	-0.949	34.891	0.027	0.027	0.000	0.000	0.000	0.000
205	A	231	ALA	0	-0.012	-0.012	37.536	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.027	-0.022	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.024	0.024	36.693	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ALA	0	-0.027	0.000	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.074	-0.036	42.997	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	236	GLY	0	-0.011	-0.003	44.683	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	237	ARG	1	0.823	0.918	42.362	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	238	GLU	-1	-0.929	-0.985	41.952	0.031	0.031	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.024	-0.025	40.366	0.003	0.003	0.000	0.000	0.000	0.000
214	A	240	LEU	0	0.038	0.012	35.852	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.036	-0.009	39.528	0.002	0.002	0.000	0.000	0.000	0.000
216	A	242	VAL	0	-0.004	0.013	34.996	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.077	0.054	38.340	0.000	0.000	0.000	0.000	0.000	0.000
218	A	244	ASN	0	0.001	-0.015	35.210	0.000	0.000	0.000	0.000	0.000	0.000
219	A	245	GLY	0	0.062	0.036	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	246	ASP	-1	-0.915	-0.953	39.372	0.025	0.025	0.000	0.000	0.000	0.000
221	A	247	ASN	0	0.016	0.004	41.202	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	248	LEU	0	0.016	-0.007	42.902	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	249	GLY	0	0.020	0.019	45.960	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	250	ALA	0	-0.040	-0.001	43.174	0.000	0.000	0.000	0.000	0.000	0.000
225	A	251	THR	0	-0.009	-0.013	45.136	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	VAL	0	0.032	0.016	46.562	0.002	0.002	0.000	0.000	0.000	0.000
227	A	253	ASP	-1	-0.838	-0.903	47.498	0.026	0.026	0.000	0.000	0.000	0.000
228	A	254	LEU	0	0.036	0.008	48.476	0.001	0.001	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.874	0.939	50.299	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	256	ILE	0	-0.008	0.004	44.537	0.001	0.001	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.015	0.001	45.565	0.001	0.001	0.000	0.000	0.000	0.000
232	A	258	ASN	0	-0.068	-0.079	47.002	0.000	0.000	0.000	0.000	0.000	0.000
233	A	259	HIS	0	0.068	0.030	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	260	MET	0	-0.034	-0.029	41.511	0.001	0.001	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.055	-0.021	43.879	0.001	0.001	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.859	-0.898	46.198	0.029	0.029	0.000	0.000	0.000	0.000
237	A	263	THR	0	-0.034	-0.021	43.767	0.001	0.001	0.000	0.000	0.000	0.000
238	A	264	GLY	0	-0.028	-0.005	43.258	0.002	0.002	0.000	0.000	0.000	0.000
239	A	265	ALA	0	-0.017	0.007	39.472	0.002	0.002	0.000	0.000	0.000	0.000
240	A	266	GLU	-1	-0.813	-0.895	34.997	0.055	0.055	0.000	0.000	0.000	0.000
241	A	267	TYR	0	0.016	-0.018	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	ILE	0	0.011	0.021	36.532	0.001	0.001	0.000	0.000	0.000	0.000
243	A	269	MET	0	-0.032	0.010	32.496	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	270	GLU	-1	-0.783	-0.897	37.708	0.033	0.033	0.000	0.000	0.000	0.000
245	A	271	LEU	0	-0.030	-0.012	36.961	0.002	0.002	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.032	0.001	40.625	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.842	-0.924	41.992	0.037	0.037	0.000	0.000	0.000	0.000
248	A	274	LYS	1	0.818	0.933	36.248	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.098	-0.081	42.351	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	276	ARG	1	0.963	0.961	42.596	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	277	ALA	0	-0.021	0.008	42.167	0.001	0.001	0.000	0.000	0.000	0.000
252	A	278	ASP	-1	-0.780	-0.881	39.122	0.035	0.035	0.000	0.000	0.000	0.000
253	A	279	VAL	0	0.024	0.007	37.374	0.003	0.003	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.908	0.941	32.835	-0.040	-0.040	0.000	0.000	0.000	0.000
255	A	281	GLY	0	0.027	0.036	33.055	0.001	0.001	0.000	0.000	0.000	0.000
256	A	282	GLY	0	0.070	0.046	32.258	0.002	0.002	0.000	0.000	0.000	0.000
257	A	283	THR	0	-0.062	-0.036	32.756	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	284	LEU	0	0.029	0.012	32.819	0.006	0.006	0.000	0.000	0.000	0.000
259	A	285	ILE	0	-0.048	-0.018	29.903	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	286	SER	0	0.114	0.080	33.006	0.004	0.004	0.000	0.000	0.000	0.000
261	A	287	TYR	0	-0.086	-0.085	25.656	0.005	0.005	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.806	-0.894	27.243	0.127	0.127	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.008	0.004	29.790	0.004	0.004	0.000	0.000	0.000	0.000
264	A	290	GLN	0	0.014	0.016	27.291	0.004	0.004	0.000	0.000	0.000	0.000
265	A	291	VAL	0	0.049	0.035	31.586	0.002	0.002	0.000	0.000	0.000	0.000
266	A	292	ARG	1	0.913	0.952	25.289	-0.119	-0.119	0.000	0.000	0.000	0.000
267	A	293	LEU	0	0.002	0.001	29.188	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	294	LEU	0	-0.033	0.005	27.434	0.008	0.008	0.000	0.000	0.000	0.000
269	A	295	GLU	-1	-0.817	-0.929	26.943	0.063	0.063	0.000	0.000	0.000	0.000
270	A	296	VAL	0	-0.013	-0.038	27.816	0.005	0.005	0.000	0.000	0.000	0.000
271	A	297	ALA	0	-0.029	-0.006	23.021	0.002	0.002	0.000	0.000	0.000	0.000
272	A	298	GLN	0	0.031	0.012	22.302	0.002	0.002	0.000	0.000	0.000	0.000
273	A	299	VAL	0	-0.003	0.007	24.671	0.004	0.004	0.000	0.000	0.000	0.000
274	A	300	PRO	0	0.025	0.004	25.252	0.001	0.001	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.887	0.945	23.004	-0.129	-0.129	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.881	-0.941	26.804	0.100	0.100	0.000	0.000	0.000	0.000
277	A	303	HIS	1	0.910	0.941	29.222	-0.087	-0.087	0.000	0.000	0.000	0.000
278	A	304	ILE	0	0.037	0.024	28.619	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	305	ASP	-1	-0.974	-0.989	32.613	0.056	0.056	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.865	-0.925	34.653	0.064	0.064	0.000	0.000	0.000	0.000
281	A	307	PHE	0	-0.027	-0.009	32.016	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	308	LYS	1	0.925	0.959	34.916	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	309	ASN	0	0.047	0.024	37.278	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	310	ILE	0	0.002	0.006	40.399	0.001	0.001	0.000	0.000	0.000	0.000
285	A	311	ARG	1	0.939	0.958	41.951	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	312	LYS	1	0.872	0.943	37.690	-0.058	-0.058	0.000	0.000	0.000	0.000
287	A	313	PHE	0	0.013	0.007	34.552	0.002	0.002	0.000	0.000	0.000	0.000
288	A	314	THR	0	0.038	0.015	39.161	0.000	0.000	0.000	0.000	0.000	0.000
289	A	315	ASN	0	0.050	0.036	39.465	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	316	PHE	0	-0.106	-0.063	36.831	0.003	0.003	0.000	0.000	0.000	0.000
291	A	317	ASN	0	0.100	0.040	32.854	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	318	THR	0	-0.110	-0.049	36.499	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	319	ASN	0	-0.033	-0.039	33.761	0.001	0.001	0.000	0.000	0.000	0.000
294	A	320	ASN	0	-0.042	-0.001	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	321	LEU	0	-0.040	-0.028	33.364	0.002	0.002	0.000	0.000	0.000	0.000
296	A	322	TRP	0	0.011	0.002	37.546	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	323	ILE	0	0.004	-0.005	34.056	0.003	0.003	0.000	0.000	0.000	0.000
298	A	324	ASN	0	0.042	0.022	36.849	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	325	LEU	0	0.049	0.017	35.795	0.003	0.003	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.921	0.969	35.165	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	327	ALA	0	0.011	0.005	33.984	0.002	0.002	0.000	0.000	0.000	0.000
302	A	328	VAL	0	-0.017	-0.012	30.672	0.004	0.004	0.000	0.000	0.000	0.000
303	A	329	LYS	1	0.852	0.953	30.408	-0.031	-0.031	0.000	0.000	0.000	0.000
304	A	330	ARG	1	0.849	0.899	30.402	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	331	LEU	0	-0.023	-0.013	27.722	0.004	0.004	0.000	0.000	0.000	0.000
306	A	332	ILE	0	0.000	0.008	26.151	0.007	0.007	0.000	0.000	0.000	0.000
307	A	333	GLU	-1	-0.917	-0.958	25.444	0.050	0.050	0.000	0.000	0.000	0.000
308	A	334	SER	0	-0.121	-0.055	25.379	0.003	0.003	0.000	0.000	0.000	0.000
309	A	335	SER	0	-0.022	-0.018	20.922	0.011	0.011	0.000	0.000	0.000	0.000
310	A	336	ASN	0	-0.050	-0.024	21.611	0.014	0.014	0.000	0.000	0.000	0.000
311	A	337	LEU	0	-0.002	0.015	23.567	0.007	0.007	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.823	-0.921	17.237	0.227	0.227	0.000	0.000	0.000	0.000
313	A	339	MET	0	-0.068	-0.012	21.460	0.005	0.005	0.000	0.000	0.000	0.000
314	A	340	GLU	-1	-0.925	-0.963	20.249	0.147	0.147	0.000	0.000	0.000	0.000
315	A	341	ILE	0	0.031	0.019	15.825	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	342	ILE	0	-0.020	-0.014	19.180	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	343	PRO	0	-0.027	-0.014	17.964	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	344	ASN	0	-0.007	0.000	19.629	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	345	GLN	0	0.069	0.057	20.916	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	346	LYS	1	0.825	0.903	22.464	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	347	THR	0	0.038	-0.003	24.165	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	348	ILE	0	-0.018	-0.002	26.289	0.004	0.004	0.000	0.000	0.000	0.000
323	A	349	THR	0	0.007	0.010	27.534	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	350	ARG	1	0.856	0.928	23.719	0.075	0.075	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.891	-0.953	28.963	-0.051	-0.051	0.000	0.000	0.000	0.000
326	A	352	GLY	0	-0.060	-0.024	27.747	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	353	HIS	0	0.022	-0.009	27.211	0.002	0.002	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.834	-0.892	23.608	-0.070	-0.070	0.000	0.000	0.000	0.000
329	A	355	ILE	0	0.003	0.018	22.180	0.003	0.003	0.000	0.000	0.000	0.000
330	A	356	ASN	0	-0.059	-0.024	21.778	0.014	0.014	0.000	0.000	0.000	0.000
331	A	357	VAL	0	0.022	0.002	20.231	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	358	LEU	0	-0.039	-0.034	15.627	0.015	0.015	0.000	0.000	0.000	0.000
333	A	359	GLN	0	-0.032	-0.007	19.364	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	360	LEU	0	0.013	0.025	14.287	0.009	0.009	0.000	0.000	0.000	0.000
335	A	361	GLU	-1	-0.867	-0.884	18.919	0.037	0.037	0.000	0.000	0.000	0.000
336	A	362	THR	0	0.015	0.002	20.999	0.013	0.013	0.000	0.000	0.000	0.000
337	A	363	ALA	0	0.006	-0.005	23.656	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	364	CYS	0	0.025	0.056	27.059	0.006	0.006	0.000	0.000	0.000	0.000
339	A	365	GLY	0	0.018	0.005	29.188	0.002	0.002	0.000	0.000	0.000	0.000
340	A	366	ALA	0	0.004	-0.014	26.079	0.000	0.000	0.000	0.000	0.000	0.000
341	A	367	ALA	0	0.008	-0.011	26.661	0.007	0.007	0.000	0.000	0.000	0.000
342	A	368	ILE	0	-0.057	-0.007	27.659	0.002	0.002	0.000	0.000	0.000	0.000
343	A	369	ARG	1	0.922	0.969	22.044	-0.145	-0.145	0.000	0.000	0.000	0.000
344	A	370	HIS	0	-0.055	-0.024	23.238	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	371	PHE	0	-0.007	0.011	28.289	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	372	ASP	-1	-0.828	-0.906	31.926	0.071	0.071	0.000	0.000	0.000	0.000
347	A	373	GLY	0	-0.010	-0.016	34.664	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	374	ALA	0	-0.020	-0.008	34.242	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	375	HIS	0	0.002	0.014	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	376	GLY	0	0.009	0.000	37.971	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	377	VAL	0	0.020	0.012	39.482	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	378	VAL	0	-0.013	-0.007	42.956	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	VAL	0	0.004	0.005	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	380	PRO	0	0.031	0.018	46.510	0.000	0.000	0.000	0.000	0.000	0.000
355	A	381	ARG	1	0.941	0.953	42.786	-0.031	-0.031	0.000	0.000	0.000	0.000
356	A	382	SER	0	0.060	0.035	47.233	0.000	0.000	0.000	0.000	0.000	0.000
357	A	383	ARG	1	0.849	0.924	44.360	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	384	PHE	0	-0.080	-0.041	39.381	0.002	0.002	0.000	0.000	0.000	0.000
359	A	385	LEU	0	0.020	0.010	44.562	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	386	PRO	0	-0.030	0.001	41.139	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	387	VAL	0	0.054	0.030	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	388	LYS	1	0.795	0.881	36.785	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	389	THR	0	-0.031	-0.023	41.767	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	390	CYS	0	0.010	0.005	44.318	0.000	0.000	0.000	0.000	0.000	0.000
365	A	391	SER	0	0.069	0.038	47.093	0.000	0.000	0.000	0.000	0.000	0.000
366	A	392	ASP	-1	-0.783	-0.881	44.267	0.021	0.021	0.000	0.000	0.000	0.000
367	A	393	LEU	0	-0.034	-0.022	47.851	0.000	0.000	0.000	0.000	0.000	0.000
368	A	394	LEU	0	0.005	0.018	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	395	LEU	0	0.024	0.018	49.592	0.000	0.000	0.000	0.000	0.000	0.000
370	A	396	VAL	0	-0.007	0.003	49.204	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	LYS	1	0.883	0.964	52.444	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	398	SER	0	0.025	0.012	55.022	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	399	ASP	-1	-0.817	-0.916	57.621	0.012	0.012	0.000	0.000	0.000	0.000
374	A	400	LEU	0	0.025	0.010	54.662	0.000	0.000	0.000	0.000	0.000	0.000
375	A	401	PHE	0	-0.016	-0.006	52.084	0.001	0.001	0.000	0.000	0.000	0.000
376	A	402	ARG	1	0.831	0.911	57.388	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	403	LEU	0	-0.014	-0.001	54.605	0.001	0.001	0.000	0.000	0.000	0.000
378	A	404	GLU	-1	-0.820	-0.908	56.977	0.014	0.014	0.000	0.000	0.000	0.000
379	A	405	HIS	0	-0.028	-0.032	56.740	0.000	0.000	0.000	0.000	0.000	0.000
380	A	406	GLY	0	0.033	0.010	53.372	0.000	0.000	0.000	0.000	0.000	0.000
381	A	407	SER	0	-0.010	0.000	52.014	0.001	0.001	0.000	0.000	0.000	0.000
382	A	408	LEU	0	-0.011	-0.002	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	409	LYS	1	0.875	0.943	53.793	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	410	LEU	0	-0.031	-0.011	54.340	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	411	ASP	-1	-0.813	-0.899	56.671	0.014	0.014	0.000	0.000	0.000	0.000
386	A	412	PRO	0	0.022	-0.007	60.041	0.001	0.001	0.000	0.000	0.000	0.000
387	A	413	SER	0	-0.020	-0.006	62.085	0.000	0.000	0.000	0.000	0.000	0.000
388	A	414	ARG	1	0.800	0.901	55.940	-0.017	-0.017	0.000	0.000	0.000	0.000
389	A	415	PHE	0	0.020	0.014	59.003	0.001	0.001	0.000	0.000	0.000	0.000
390	A	416	GLY	0	-0.002	0.000	55.953	0.000	0.000	0.000	0.000	0.000	0.000
391	A	417	PRO	0	-0.048	-0.014	52.026	0.000	0.000	0.000	0.000	0.000	0.000
392	A	418	ASN	0	0.046	0.004	50.101	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	419	PRO	0	0.015	0.027	52.708	0.001	0.001	0.000	0.000	0.000	0.000
394	A	420	LEU	0	-0.085	-0.039	47.617	0.001	0.001	0.000	0.000	0.000	0.000
395	A	421	ILE	0	0.084	0.024	50.268	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	422	LYS	1	0.895	0.962	43.671	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	423	LEU	0	0.015	0.001	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	424	GLY	0	-0.025	-0.011	48.301	0.001	0.001	0.000	0.000	0.000	0.000
399	A	425	SER	0	0.055	0.009	46.085	0.000	0.000	0.000	0.000	0.000	0.000
400	A	426	HIS	0	-0.038	-0.011	47.690	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	427	PHE	0	0.004	-0.005	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	428	LYS	1	0.861	0.960	41.512	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	429	LYS	1	0.955	0.965	43.613	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	430	VAL	0	0.070	0.009	46.743	0.000	0.000	0.000	0.000	0.000	0.000
405	A	431	SER	0	-0.041	-0.007	48.971	0.000	0.000	0.000	0.000	0.000	0.000
406	A	432	GLY	0	0.034	0.025	50.543	0.000	0.000	0.000	0.000	0.000	0.000
407	A	433	PHE	0	0.034	0.004	50.539	0.000	0.000	0.000	0.000	0.000	0.000
408	A	434	ASN	0	0.016	-0.007	52.429	0.000	0.000	0.000	0.000	0.000	0.000
409	A	435	ALA	0	-0.034	-0.010	54.900	0.000	0.000	0.000	0.000	0.000	0.000
410	A	436	ARG	1	0.837	0.922	54.094	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	437	ILE	0	-0.012	-0.010	55.075	0.000	0.000	0.000	0.000	0.000	0.000
412	A	438	PRO	0	-0.012	0.013	57.510	0.000	0.000	0.000	0.000	0.000	0.000
413	A	439	HIS	0	-0.010	-0.011	59.595	0.000	0.000	0.000	0.000	0.000	0.000
414	A	440	ILE	0	-0.043	-0.014	55.958	0.000	0.000	0.000	0.000	0.000	0.000
415	A	441	PRO	0	-0.009	0.005	58.378	0.000	0.000	0.000	0.000	0.000	0.000
416	A	442	LYS	1	0.901	0.949	60.386	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	443	ILE	0	-0.007	-0.031	56.141	0.000	0.000	0.000	0.000	0.000	0.000
418	A	444	VAL	0	-0.016	-0.001	59.427	0.001	0.001	0.000	0.000	0.000	0.000
419	A	445	GLU	-1	-0.896	-0.953	61.170	0.013	0.013	0.000	0.000	0.000	0.000
420	A	446	LEU	0	-0.040	0.005	56.349	0.000	0.000	0.000	0.000	0.000	0.000
421	A	447	ASP	-1	-0.874	-0.962	56.597	0.017	0.017	0.000	0.000	0.000	0.000
422	A	448	HIS	0	-0.017	-0.001	52.412	0.000	0.000	0.000	0.000	0.000	0.000
423	A	449	LEU	0	0.021	0.024	54.103	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	450	THR	0	-0.022	-0.017	52.095	0.001	0.001	0.000	0.000	0.000	0.000
425	A	451	ILE	0	-0.009	-0.002	52.711	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	452	THR	0	0.019	0.005	51.594	0.000	0.000	0.000	0.000	0.000	0.000
427	A	453	GLY	0	0.033	0.018	52.249	0.000	0.000	0.000	0.000	0.000	0.000
428	A	454	ASN	0	-0.027	-0.004	54.008	0.000	0.000	0.000	0.000	0.000	0.000
429	A	455	VAL	0	0.008	-0.003	55.997	0.000	0.000	0.000	0.000	0.000	0.000
430	A	456	PHE	0	0.007	-0.010	57.523	0.000	0.000	0.000	0.000	0.000	0.000
431	A	457	LEU	0	-0.009	-0.006	58.267	0.000	0.000	0.000	0.000	0.000	0.000
432	A	458	GLY	0	0.034	0.037	61.500	0.000	0.000	0.000	0.000	0.000	0.000
433	A	459	LYS	1	0.869	0.907	63.913	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	460	ASP	-1	-0.834	-0.915	65.746	0.007	0.007	0.000	0.000	0.000	0.000
435	A	461	VAL	0	0.019	0.058	63.070	0.000	0.000	0.000	0.000	0.000	0.000
436	A	462	THR	0	-0.023	-0.013	64.095	0.000	0.000	0.000	0.000	0.000	0.000
437	A	463	LEU	0	-0.054	-0.025	58.702	0.000	0.000	0.000	0.000	0.000	0.000
438	A	464	ARG	1	0.951	0.981	61.524	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	465	GLY	0	0.039	0.023	60.981	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	THR	0	0.010	0.003	57.205	0.001	0.001	0.000	0.000	0.000	0.000
441	A	467	VAL	0	-0.002	0.021	58.375	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	468	ILE	0	0.001	-0.010	55.817	0.001	0.001	0.000	0.000	0.000	0.000
443	A	469	ILE	0	0.021	0.034	57.203	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	470	VAL	0	-0.008	-0.008	55.107	0.000	0.000	0.000	0.000	0.000	0.000
445	A	471	CYS	0	-0.062	-0.001	56.470	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	472	SER	0	0.056	0.007	56.014	0.000	0.000	0.000	0.000	0.000	0.000
447	A	473	ASP	-1	-0.906	-0.950	52.553	0.005	0.005	0.000	0.000	0.000	0.000
448	A	474	GLY	0	-0.042	-0.020	55.562	0.000	0.000	0.000	0.000	0.000	0.000
449	A	475	HIS	0	0.014	0.035	57.721	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	476	LYS	1	0.895	0.909	58.806	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	477	ILE	0	-0.049	-0.027	60.288	0.000	0.000	0.000	0.000	0.000	0.000
452	A	478	ASP	-1	-0.784	-0.879	61.434	0.004	0.004	0.000	0.000	0.000	0.000
453	A	479	ILE	0	-0.036	-0.027	61.789	0.000	0.000	0.000	0.000	0.000	0.000
454	A	480	PRO	0	0.033	0.009	64.768	0.000	0.000	0.000	0.000	0.000	0.000
455	A	481	ASN	0	0.027	0.014	67.933	0.001	0.001	0.000	0.000	0.000	0.000
456	A	482	GLY	0	0.004	0.000	68.202	0.000	0.000	0.000	0.000	0.000	0.000
457	A	483	SER	0	-0.054	-0.025	67.004	0.000	0.000	0.000	0.000	0.000	0.000
458	A	484	ILE	0	0.018	-0.005	66.919	0.000	0.000	0.000	0.000	0.000	0.000
459	A	485	LEU	0	-0.042	-0.020	62.923	0.000	0.000	0.000	0.000	0.000	0.000
460	A	486	GLU	-1	-0.853	-0.958	64.093	0.012	0.012	0.000	0.000	0.000	0.000
461	A	487	ASN	0	0.013	0.017	62.464	0.000	0.000	0.000	0.000	0.000	0.000
462	A	488	VAL	0	-0.022	-0.002	62.511	0.000	0.000	0.000	0.000	0.000	0.000
463	A	489	VAL	0	0.007	-0.002	59.678	0.000	0.000	0.000	0.000	0.000	0.000
464	A	490	VAL	0	-0.033	-0.023	61.221	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	491	THR	0	0.012	-0.017	60.073	0.000	0.000	0.000	0.000	0.000	0.000
466	A	492	GLY	0	-0.002	0.002	61.890	0.000	0.000	0.000	0.000	0.000	0.000
467	A	493	ASN	0	-0.067	-0.054	62.369	0.000	0.000	0.000	0.000	0.000	0.000
468	A	494	LEU	0	0.011	0.026	64.514	0.000	0.000	0.000	0.000	0.000	0.000
469	A	495	GLN	0	0.016	-0.001	65.206	0.000	0.000	0.000	0.000	0.000	0.000
470	A	496	ILE	0	-0.006	-0.004	67.201	0.000	0.000	0.000	0.000	0.000	0.000
471	A	497	LEU	0	-0.036	-0.028	68.320	0.000	0.000	0.000	0.000	0.000	0.000
472	A	498	GLU	-1	-1.002	-0.999	70.590	0.002	0.002	0.000	0.000	0.000	0.000
473	A	499	HIS	-1	-0.932	-0.947	72.505	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:21:ACE )