FMO DATABASE

FMODB ID: 5N32Z

Calculation Name: 2PZ1-A-Xray372

Preferred Name: APC/Asef

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 2PZ1

Chain ID: A

ChEMBL ID: CHEMBL4296093

UniProt ID: Q9NR80

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7320554.198013
FMO2-HF: Nuclear repulsion	7150694.404154
FMO2-HF: Total energy	-169859.79386
FMO2-MP2: Total energy	-170351.045005

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:181:GLY)

Summations of interaction energy for fragment #1(A:181:GLY)

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.
-13.898	-8.651	5.316	-4.683	-5.876	-0.004

Interaction energy analysis for fragmet #1(A:181:GLY)

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 : 0.005

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	183	GLU	-1	-0.997	-0.994	3.803	-2.054	-0.177	-0.018	-0.985	-0.874	0.003
4	A	184	GLN	0	0.015	-0.004	5.875	-0.480	-0.480	0.000	0.000	0.000	0.000
5	A	185	LEU	0	0.059	0.046	7.541	0.188	0.188	0.000	0.000	0.000	0.000
6	A	186	ALA	0	-0.018	-0.005	10.212	0.107	0.107	0.000	0.000	0.000	0.000
7	A	187	ILE	0	0.021	-0.007	12.984	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	188	ASN	0	0.021	-0.024	13.951	0.023	0.023	0.000	0.000	0.000	0.000
9	A	189	GLU	-1	-0.929	-0.935	14.132	-0.765	-0.765	0.000	0.000	0.000	0.000
10	A	190	LEU	0	0.018	0.015	9.192	0.009	0.009	0.000	0.000	0.000	0.000
11	A	191	ILE	0	-0.021	-0.015	13.185	0.047	0.047	0.000	0.000	0.000	0.000
12	A	192	SER	0	-0.067	-0.044	16.268	0.061	0.061	0.000	0.000	0.000	0.000
13	A	193	ASP	-1	-0.941	-0.956	13.413	-0.678	-0.678	0.000	0.000	0.000	0.000
14	A	194	GLY	0	-0.078	-0.031	16.303	0.035	0.035	0.000	0.000	0.000	0.000
15	A	195	SER	0	-0.059	-0.026	11.152	0.036	0.036	0.000	0.000	0.000	0.000
16	A	196	VAL	0	-0.018	-0.008	12.002	0.050	0.050	0.000	0.000	0.000	0.000
17	A	197	VAL	0	0.003	0.005	10.774	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	198	CYS	0	-0.045	-0.017	11.023	0.089	0.089	0.000	0.000	0.000	0.000
19	A	199	ALA	0	0.007	0.002	11.881	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	200	GLU	-1	-0.812	-0.898	13.628	0.623	0.623	0.000	0.000	0.000	0.000
21	A	201	ALA	0	0.017	0.034	16.824	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	202	LEU	0	-0.084	-0.036	19.607	0.035	0.035	0.000	0.000	0.000	0.000
23	A	203	TRP	0	-0.016	-0.034	21.500	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	204	ASP	-1	-0.802	-0.896	24.540	0.123	0.123	0.000	0.000	0.000	0.000
25	A	205	HIS	0	-0.103	-0.055	26.225	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	206	VAL	0	0.036	0.021	28.002	0.004	0.004	0.000	0.000	0.000	0.000
27	A	207	THR	0	-0.030	-0.064	30.483	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	208	MET	0	-0.006	0.012	33.143	0.005	0.005	0.000	0.000	0.000	0.000
29	A	209	ASP	-1	-0.849	-0.917	33.605	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	210	ASP	-1	-0.834	-0.914	33.172	0.008	0.008	0.000	0.000	0.000	0.000
31	A	211	GLN	0	-0.045	-0.022	31.858	0.002	0.002	0.000	0.000	0.000	0.000
32	A	212	GLU	-1	-0.845	-0.888	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	213	LEU	0	-0.050	-0.009	23.142	0.008	0.008	0.000	0.000	0.000	0.000
34	A	214	GLY	0	0.019	0.026	26.950	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	215	PHE	0	-0.045	-0.037	23.236	0.010	0.010	0.000	0.000	0.000	0.000
36	A	216	LYS	1	0.892	0.925	25.265	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	217	ALA	0	0.000	-0.004	23.205	0.013	0.013	0.000	0.000	0.000	0.000
38	A	218	GLY	0	-0.071	-0.046	20.123	0.011	0.011	0.000	0.000	0.000	0.000
39	A	219	ASP	-1	-0.830	-0.884	19.627	0.223	0.223	0.000	0.000	0.000	0.000
40	A	220	VAL	0	-0.036	-0.032	15.116	0.010	0.010	0.000	0.000	0.000	0.000
41	A	221	ILE	0	-0.018	-0.001	16.927	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	222	GLU	-1	-0.851	-0.918	15.686	0.041	0.041	0.000	0.000	0.000	0.000
43	A	223	VAL	0	-0.025	-0.027	15.648	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	224	MET	0	-0.046	-0.014	16.759	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	225	ASP	-1	-0.830	-0.897	19.431	-0.172	-0.172	0.000	0.000	0.000	0.000
46	A	226	ALA	0	0.050	0.011	18.491	0.022	0.022	0.000	0.000	0.000	0.000
47	A	227	THR	0	-0.028	-0.019	20.471	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	228	ASN	0	-0.100	-0.043	23.482	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	229	ARG	1	0.964	0.972	23.088	0.084	0.084	0.000	0.000	0.000	0.000
50	A	230	GLU	-1	-0.834	-0.897	23.063	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	231	TRP	0	0.022	0.025	24.084	0.006	0.006	0.000	0.000	0.000	0.000
52	A	232	TRP	0	0.033	0.028	16.918	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	233	TRP	0	-0.016	-0.006	22.539	0.022	0.022	0.000	0.000	0.000	0.000
54	A	234	GLY	0	0.013	0.000	20.676	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	235	ARG	1	0.820	0.880	19.921	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	236	VAL	0	0.014	0.001	20.442	0.023	0.023	0.000	0.000	0.000	0.000
57	A	237	ALA	0	-0.028	-0.021	22.565	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	238	ASP	-1	-0.820	-0.937	23.986	0.108	0.108	0.000	0.000	0.000	0.000
59	A	239	GLY	0	-0.029	-0.015	25.932	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	240	GLU	-1	-0.895	-0.914	24.614	0.015	0.015	0.000	0.000	0.000	0.000
61	A	241	GLY	0	0.029	0.021	25.423	0.002	0.002	0.000	0.000	0.000	0.000
62	A	242	TRP	0	-0.017	-0.022	25.292	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	243	PHE	0	-0.014	-0.007	19.268	0.014	0.014	0.000	0.000	0.000	0.000
64	A	244	PRO	0	0.034	0.024	24.392	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	245	ALA	0	0.045	0.018	20.133	0.017	0.017	0.000	0.000	0.000	0.000
66	A	246	SER	0	-0.076	-0.075	20.306	0.016	0.016	0.000	0.000	0.000	0.000
67	A	247	PHE	0	-0.013	-0.018	22.615	0.014	0.014	0.000	0.000	0.000	0.000
68	A	248	VAL	0	0.003	0.012	17.050	0.035	0.035	0.000	0.000	0.000	0.000
69	A	249	ARG	1	0.772	0.873	10.649	-0.468	-0.468	0.000	0.000	0.000	0.000
70	A	250	LEU	0	0.004	-0.002	11.305	0.059	0.059	0.000	0.000	0.000	0.000
71	A	251	ARG	1	0.800	0.891	8.750	-0.596	-0.596	0.000	0.000	0.000	0.000
72	A	252	VAL	0	-0.030	-0.025	5.423	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	253	ASN	0	-0.103	-0.058	3.289	0.659	1.621	0.054	-0.332	-0.683	-0.002
74	A	254	GLN	0	0.026	0.019	4.273	0.871	0.945	-0.001	-0.005	-0.068	0.000
75	A	278	GLN	0	-0.007	-0.027	9.355	0.100	0.100	0.000	0.000	0.000	0.000
76	A	279	SER	0	-0.021	-0.021	9.230	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	280	SER	0	0.059	0.042	4.688	0.089	0.097	-0.001	-0.002	-0.004	0.000
78	A	281	LYS	1	0.987	0.971	4.161	-0.415	-0.194	-0.001	-0.028	-0.192	0.000
79	A	282	ASP	-1	-0.805	-0.873	6.483	1.139	1.139	0.000	0.000	0.000	0.000
80	A	283	GLN	0	0.013	0.004	2.928	-0.463	-0.121	0.252	-0.192	-0.402	0.000
81	A	284	MET	0	0.033	0.016	2.744	-5.640	-4.224	2.086	-1.356	-2.145	0.010
82	A	285	ARG	1	0.779	0.856	3.954	-2.173	-2.214	0.007	-0.004	0.038	0.000
83	A	286	THR	0	-0.045	-0.026	6.383	-0.483	-0.483	0.000	0.000	0.000	0.000
84	A	287	ASN	0	0.015	0.005	2.318	-2.978	-2.590	2.938	-1.779	-1.546	-0.015
85	A	288	VAL	0	0.035	0.032	5.701	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	289	ILE	0	-0.008	-0.001	8.398	-0.203	-0.203	0.000	0.000	0.000	0.000
87	A	290	ASN	0	-0.002	-0.015	8.525	0.022	0.022	0.000	0.000	0.000	0.000
88	A	291	GLU	-1	-0.706	-0.814	9.600	0.131	0.131	0.000	0.000	0.000	0.000
89	A	292	ILE	0	-0.012	-0.007	11.233	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	293	LEU	0	0.000	-0.006	13.627	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	294	SER	0	-0.012	-0.010	13.856	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	295	THR	0	-0.008	-0.002	14.510	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	296	GLU	-1	-0.758	-0.854	16.848	0.077	0.077	0.000	0.000	0.000	0.000
94	A	297	ARG	1	0.876	0.922	15.572	0.087	0.087	0.000	0.000	0.000	0.000
95	A	298	ASP	-1	-0.874	-0.940	18.063	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	299	TYR	0	0.015	-0.003	20.935	0.002	0.002	0.000	0.000	0.000	0.000
97	A	300	ILE	0	0.001	-0.003	22.900	0.003	0.003	0.000	0.000	0.000	0.000
98	A	301	LYS	1	0.813	0.908	21.066	0.151	0.151	0.000	0.000	0.000	0.000
99	A	302	HIS	0	0.079	0.043	22.627	0.004	0.004	0.000	0.000	0.000	0.000
100	A	303	LEU	0	0.009	0.003	26.745	0.003	0.003	0.000	0.000	0.000	0.000
101	A	304	ARG	1	0.773	0.896	28.221	0.069	0.069	0.000	0.000	0.000	0.000
102	A	305	ASP	-1	-0.747	-0.868	29.400	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	306	ILE	0	0.000	0.014	30.060	0.002	0.002	0.000	0.000	0.000	0.000
104	A	307	CYS	0	-0.029	-0.014	32.740	0.004	0.004	0.000	0.000	0.000	0.000
105	A	308	GLU	-1	-0.951	-0.996	33.739	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	309	GLY	0	0.027	0.002	35.162	0.000	0.000	0.000	0.000	0.000	0.000
107	A	310	TYR	0	-0.020	-0.015	34.142	0.000	0.000	0.000	0.000	0.000	0.000
108	A	311	VAL	0	0.008	0.009	36.884	0.001	0.001	0.000	0.000	0.000	0.000
109	A	312	ARG	1	0.909	0.960	37.562	0.027	0.027	0.000	0.000	0.000	0.000
110	A	313	GLN	0	0.029	0.010	40.485	0.004	0.004	0.000	0.000	0.000	0.000
111	A	314	CYS	0	-0.022	-0.003	42.128	0.000	0.000	0.000	0.000	0.000	0.000
112	A	315	ARG	1	0.830	0.893	41.007	0.001	0.001	0.000	0.000	0.000	0.000
113	A	316	LYS	1	0.900	0.951	44.380	0.016	0.016	0.000	0.000	0.000	0.000
114	A	317	ARG	1	0.791	0.870	47.167	0.020	0.020	0.000	0.000	0.000	0.000
115	A	318	ALA	0	0.056	0.033	48.984	0.001	0.001	0.000	0.000	0.000	0.000
116	A	319	ASP	-1	-0.821	-0.872	51.053	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	320	MET	0	-0.098	-0.036	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	321	PHE	0	0.024	0.022	43.926	0.000	0.000	0.000	0.000	0.000	0.000
119	A	322	SER	0	0.015	-0.001	48.094	0.000	0.000	0.000	0.000	0.000	0.000
120	A	323	GLU	-1	-0.767	-0.890	46.072	0.007	0.007	0.000	0.000	0.000	0.000
121	A	324	GLU	-1	-0.866	-0.921	46.114	0.007	0.007	0.000	0.000	0.000	0.000
122	A	325	GLN	0	0.011	0.006	45.672	0.001	0.001	0.000	0.000	0.000	0.000
123	A	326	LEU	0	-0.033	-0.008	42.740	0.000	0.000	0.000	0.000	0.000	0.000
124	A	327	ARG	1	0.843	0.894	41.384	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	328	THR	0	-0.009	-0.005	40.931	0.003	0.003	0.000	0.000	0.000	0.000
126	A	329	ILE	0	-0.039	-0.017	38.903	0.001	0.001	0.000	0.000	0.000	0.000
127	A	330	PHE	0	0.017	-0.005	36.443	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	331	GLY	0	0.054	0.039	36.396	0.003	0.003	0.000	0.000	0.000	0.000
129	A	332	ASN	0	-0.052	-0.042	34.863	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	333	ILE	0	0.046	0.018	30.782	0.002	0.002	0.000	0.000	0.000	0.000
131	A	334	GLU	-1	-0.829	-0.904	33.135	0.000	0.000	0.000	0.000	0.000	0.000
132	A	335	ASP	-1	-0.851	-0.913	34.732	0.030	0.030	0.000	0.000	0.000	0.000
133	A	336	ILE	0	-0.004	0.006	29.039	0.004	0.004	0.000	0.000	0.000	0.000
134	A	337	TYR	0	0.029	0.006	29.489	0.001	0.001	0.000	0.000	0.000	0.000
135	A	338	ARG	1	0.829	0.901	30.225	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	339	CYS	0	-0.069	-0.040	29.903	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	340	GLN	0	0.007	0.005	23.053	0.009	0.009	0.000	0.000	0.000	0.000
138	A	341	LYS	1	0.908	0.954	25.941	0.004	0.004	0.000	0.000	0.000	0.000
139	A	342	ALA	0	-0.043	-0.008	27.100	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	343	PHE	0	0.010	-0.002	21.022	0.002	0.002	0.000	0.000	0.000	0.000
141	A	344	VAL	0	0.053	0.022	21.019	0.012	0.012	0.000	0.000	0.000	0.000
142	A	345	LYS	1	0.910	0.963	22.303	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	346	ALA	0	-0.010	-0.018	24.102	0.002	0.002	0.000	0.000	0.000	0.000
144	A	347	LEU	0	-0.018	-0.016	18.101	0.016	0.016	0.000	0.000	0.000	0.000
145	A	348	GLU	-1	-0.877	-0.935	19.298	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	349	GLN	0	-0.072	-0.025	20.364	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	350	ARG	1	0.844	0.901	19.669	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	351	PHE	0	-0.028	-0.007	12.471	0.027	0.027	0.000	0.000	0.000	0.000
149	A	352	ASN	0	-0.016	-0.016	15.923	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	353	ARG	1	0.973	0.976	15.220	0.046	0.046	0.000	0.000	0.000	0.000
151	A	354	GLU	-1	-0.867	-0.915	15.311	0.023	0.023	0.000	0.000	0.000	0.000
152	A	355	ARG	1	0.845	0.910	10.828	-0.129	-0.129	0.000	0.000	0.000	0.000
153	A	356	PRO	0	0.077	0.054	10.303	0.083	0.083	0.000	0.000	0.000	0.000
154	A	357	HIS	0	0.009	0.015	9.266	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	358	LEU	0	0.011	0.007	11.097	0.075	0.075	0.000	0.000	0.000	0.000
156	A	359	SER	0	-0.015	-0.012	13.831	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	360	GLU	-1	-0.843	-0.892	15.517	0.341	0.341	0.000	0.000	0.000	0.000
158	A	361	LEU	0	0.025	-0.011	14.402	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	362	GLY	0	0.021	0.006	18.196	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	363	ALA	0	0.022	0.002	20.098	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	364	CYS	0	-0.018	0.019	21.418	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	365	PHE	0	0.035	0.014	18.063	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	366	LEU	0	-0.029	-0.008	23.244	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	367	GLU	-1	-0.855	-0.907	26.019	0.132	0.132	0.000	0.000	0.000	0.000
165	A	368	HIS	1	0.829	0.916	25.844	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	369	GLN	0	0.032	0.028	28.012	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	370	ALA	0	0.050	0.005	28.875	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	371	ASP	-1	-0.825	-0.907	29.441	0.074	0.074	0.000	0.000	0.000	0.000
169	A	372	PHE	0	-0.016	-0.022	23.626	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	373	GLN	0	-0.036	-0.015	28.988	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	374	ILE	0	0.017	0.014	31.879	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	375	TYR	0	0.038	0.017	26.514	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	376	SER	0	-0.007	0.006	31.200	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	377	GLU	-1	-0.895	-0.945	33.504	0.038	0.038	0.000	0.000	0.000	0.000
175	A	378	TYR	0	-0.032	-0.030	31.572	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	379	CYS	0	-0.026	-0.018	30.742	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	380	ASN	0	-0.048	-0.032	33.405	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	381	ASN	0	0.004	-0.005	36.891	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	382	HIS	0	0.040	0.023	32.765	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	383	PRO	0	0.036	0.013	35.973	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	384	ASN	0	-0.002	-0.008	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	385	ALA	0	0.031	0.040	37.189	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	386	CYS	0	-0.018	-0.008	35.876	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	387	VAL	0	0.017	0.020	38.448	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	388	GLU	-1	-0.747	-0.841	42.031	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	389	LEU	0	0.026	-0.001	37.698	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	390	SER	0	-0.023	0.005	40.354	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	391	ARG	1	0.802	0.868	41.988	0.001	0.001	0.000	0.000	0.000	0.000
189	A	392	LEU	0	-0.006	-0.010	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	393	THR	0	-0.019	-0.017	40.660	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	394	LYS	1	0.902	0.961	43.180	0.007	0.007	0.000	0.000	0.000	0.000
192	A	395	LEU	0	-0.041	-0.014	46.479	0.000	0.000	0.000	0.000	0.000	0.000
193	A	396	SER	0	0.049	0.021	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	397	LYS	1	0.951	0.966	47.617	0.017	0.017	0.000	0.000	0.000	0.000
195	A	398	TYR	0	-0.011	-0.031	44.952	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	399	VAL	0	0.020	0.023	42.529	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	400	TYR	0	-0.004	-0.016	43.000	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	401	PHE	0	0.002	0.010	42.436	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	402	PHE	0	0.059	0.005	39.501	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	403	GLU	-1	-0.827	-0.900	38.941	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	404	ALA	0	-0.019	-0.015	40.259	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	405	CYS	0	-0.075	-0.039	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	406	ARG	1	0.884	0.932	33.378	0.065	0.065	0.000	0.000	0.000	0.000
204	A	407	LEU	0	0.008	-0.002	36.125	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	408	LEU	0	-0.060	-0.026	38.347	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	409	GLN	0	-0.079	-0.032	32.978	0.002	0.002	0.000	0.000	0.000	0.000
207	A	410	LYS	1	0.893	0.958	31.676	0.112	0.112	0.000	0.000	0.000	0.000
208	A	411	MET	0	-0.043	0.004	30.946	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	412	ILE	0	0.010	-0.006	24.990	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	413	ASP	-1	-0.917	-0.942	26.553	-0.138	-0.138	0.000	0.000	0.000	0.000
211	A	414	ILE	0	-0.037	-0.021	25.421	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	415	SER	0	-0.041	-0.035	29.498	0.001	0.001	0.000	0.000	0.000	0.000
213	A	416	LEU	0	0.016	0.006	31.810	0.001	0.001	0.000	0.000	0.000	0.000
214	A	417	ASP	-1	-0.810	-0.900	33.326	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	418	GLY	0	0.008	0.016	29.711	0.006	0.006	0.000	0.000	0.000	0.000
216	A	419	PHE	0	-0.013	-0.030	28.073	0.005	0.005	0.000	0.000	0.000	0.000
217	A	420	LEU	0	-0.018	-0.010	29.514	0.006	0.006	0.000	0.000	0.000	0.000
218	A	421	LEU	0	0.033	0.038	27.789	0.010	0.010	0.000	0.000	0.000	0.000
219	A	422	THR	0	0.013	0.014	24.954	0.010	0.010	0.000	0.000	0.000	0.000
220	A	423	PRO	0	-0.019	-0.014	25.338	0.010	0.010	0.000	0.000	0.000	0.000
221	A	424	VAL	0	0.027	0.001	26.620	0.015	0.015	0.000	0.000	0.000	0.000
222	A	425	GLN	0	-0.021	-0.005	22.654	0.007	0.007	0.000	0.000	0.000	0.000
223	A	426	LYS	1	0.806	0.910	18.813	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	427	ILE	0	-0.015	-0.010	21.847	0.028	0.028	0.000	0.000	0.000	0.000
225	A	428	CYS	0	-0.012	0.003	23.476	0.019	0.019	0.000	0.000	0.000	0.000
226	A	429	LYS	1	0.891	0.961	14.781	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	430	TYR	0	-0.040	-0.048	18.113	0.041	0.041	0.000	0.000	0.000	0.000
228	A	431	PRO	0	-0.005	0.002	18.020	0.054	0.054	0.000	0.000	0.000	0.000
229	A	432	LEU	0	0.034	0.013	15.809	0.065	0.065	0.000	0.000	0.000	0.000
230	A	433	GLN	0	-0.036	-0.026	13.525	0.072	0.072	0.000	0.000	0.000	0.000
231	A	434	LEU	0	-0.001	-0.005	13.476	0.116	0.116	0.000	0.000	0.000	0.000
232	A	435	ALA	0	0.012	0.014	15.513	0.064	0.064	0.000	0.000	0.000	0.000
233	A	436	GLU	-1	-0.728	-0.853	7.873	1.418	1.418	0.000	0.000	0.000	0.000
234	A	437	LEU	0	0.019	0.006	10.448	0.310	0.310	0.000	0.000	0.000	0.000
235	A	438	LEU	0	0.005	0.023	11.844	0.135	0.135	0.000	0.000	0.000	0.000
236	A	439	LYS	1	0.914	0.970	8.367	-2.039	-2.039	0.000	0.000	0.000	0.000
237	A	440	TYR	0	-0.053	-0.020	6.057	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	441	THR	0	-0.015	-0.013	10.082	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	442	HIS	0	0.026	0.015	13.110	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	443	PRO	0	0.070	0.025	15.234	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	444	GLN	0	-0.006	-0.007	18.403	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	445	HIS	0	-0.068	-0.027	13.855	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	446	ARG	1	0.793	0.870	17.779	-0.297	-0.297	0.000	0.000	0.000	0.000
244	A	447	ASP	-1	-0.733	-0.861	16.405	0.417	0.417	0.000	0.000	0.000	0.000
245	A	448	PHE	0	-0.036	-0.007	16.762	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	449	LYS	1	0.980	0.975	18.820	-0.378	-0.378	0.000	0.000	0.000	0.000
247	A	450	ASP	-1	-0.811	-0.897	21.239	0.261	0.261	0.000	0.000	0.000	0.000
248	A	451	VAL	0	-0.001	-0.004	15.808	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	452	GLU	-1	-0.949	-0.954	19.206	0.408	0.408	0.000	0.000	0.000	0.000
250	A	453	ALA	0	0.009	-0.002	21.044	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	454	ALA	0	-0.015	-0.013	20.864	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	455	LEU	0	-0.016	-0.007	18.307	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	456	HIS	0	-0.010	0.008	21.184	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	457	ALA	0	0.016	0.006	24.739	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	458	MET	0	-0.017	-0.020	21.959	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	459	LYS	1	0.935	0.974	21.245	-0.341	-0.341	0.000	0.000	0.000	0.000
257	A	460	ASN	0	-0.023	-0.022	24.750	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	461	VAL	0	-0.008	0.006	26.514	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	462	ALA	0	0.017	0.008	24.733	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	463	GLN	0	-0.019	-0.015	26.361	0.008	0.008	0.000	0.000	0.000	0.000
261	A	464	LEU	0	0.007	0.012	28.589	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	465	ILE	0	-0.025	-0.016	28.772	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	466	ASN	0	-0.002	-0.028	27.067	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	467	GLU	-1	-0.771	-0.845	29.202	0.089	0.089	0.000	0.000	0.000	0.000
265	A	468	ARG	1	0.918	0.972	32.232	-0.062	-0.062	0.000	0.000	0.000	0.000
266	A	469	LYS	1	0.813	0.899	28.464	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	470	ARG	1	0.779	0.848	30.955	-0.098	-0.098	0.000	0.000	0.000	0.000
268	A	471	ARG	1	0.842	0.897	32.837	-0.074	-0.074	0.000	0.000	0.000	0.000
269	A	472	LEU	0	-0.040	-0.016	36.144	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	473	GLU	-1	-0.801	-0.893	31.506	0.036	0.036	0.000	0.000	0.000	0.000
271	A	474	ASN	0	-0.054	-0.032	34.187	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	475	ILE	0	0.012	0.001	37.057	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	476	ASP	-1	-0.888	-0.938	38.158	0.018	0.018	0.000	0.000	0.000	0.000
274	A	477	LYS	1	0.881	0.929	32.112	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	478	ILE	0	0.005	0.016	38.287	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	479	ALA	0	0.006	0.012	41.197	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	480	GLN	0	-0.031	-0.023	38.463	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	481	TRP	0	0.014	-0.007	39.756	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	482	GLN	0	0.001	-0.018	41.704	0.000	0.000	0.000	0.000	0.000	0.000
280	A	483	SER	0	-0.092	-0.038	44.775	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	484	SER	0	-0.022	-0.010	42.982	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	485	ILE	0	-0.110	-0.045	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	486	GLU	-1	-0.895	-0.949	46.493	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	487	ASP	-1	-0.874	-0.952	49.719	0.006	0.006	0.000	0.000	0.000	0.000
285	A	488	TRP	0	-0.011	-0.026	46.523	0.002	0.002	0.000	0.000	0.000	0.000
286	A	489	GLU	-1	-0.918	-0.962	51.861	0.012	0.012	0.000	0.000	0.000	0.000
287	A	490	GLY	0	-0.040	-0.026	52.893	0.002	0.002	0.000	0.000	0.000	0.000
288	A	491	GLU	-1	-0.904	-0.930	52.731	0.023	0.023	0.000	0.000	0.000	0.000
289	A	492	ASP	-1	-0.804	-0.887	49.539	0.017	0.017	0.000	0.000	0.000	0.000
290	A	493	LEU	0	-0.071	-0.048	43.874	0.002	0.002	0.000	0.000	0.000	0.000
291	A	494	LEU	0	0.000	-0.010	43.182	0.003	0.003	0.000	0.000	0.000	0.000
292	A	495	VAL	0	-0.045	0.007	46.905	0.001	0.001	0.000	0.000	0.000	0.000
293	A	496	ARG	1	0.785	0.860	48.768	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	497	SER	0	-0.053	-0.014	43.448	0.002	0.002	0.000	0.000	0.000	0.000
295	A	498	SER	0	-0.079	-0.050	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	499	GLU	-1	-0.778	-0.880	36.313	0.081	0.081	0.000	0.000	0.000	0.000
297	A	500	LEU	0	-0.008	0.008	34.933	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	501	ILE	0	-0.060	-0.026	35.811	0.005	0.005	0.000	0.000	0.000	0.000
299	A	502	TYR	0	-0.012	-0.023	31.829	0.004	0.004	0.000	0.000	0.000	0.000
300	A	503	SER	0	0.025	0.020	35.309	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	504	GLY	0	0.041	0.025	35.463	0.003	0.003	0.000	0.000	0.000	0.000
302	A	505	GLU	-1	-0.928	-0.962	37.139	0.015	0.015	0.000	0.000	0.000	0.000
303	A	506	LEU	0	-0.025	-0.015	39.702	0.004	0.004	0.000	0.000	0.000	0.000
304	A	507	THR	0	-0.075	-0.056	42.460	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	508	ARG	1	0.956	0.992	45.673	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	509	VAL	0	-0.013	-0.019	48.654	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	510	THR	0	-0.107	-0.039	52.028	0.001	0.001	0.000	0.000	0.000	0.000
308	A	511	GLN	0	0.062	0.007	55.292	0.000	0.000	0.000	0.000	0.000	0.000
309	A	512	PRO	0	0.015	0.007	57.815	0.000	0.000	0.000	0.000	0.000	0.000
310	A	513	GLN	0	0.041	0.037	59.028	0.001	0.001	0.000	0.000	0.000	0.000
311	A	514	ALA	0	0.040	-0.018	56.916	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	515	LYS	1	0.834	0.947	52.262	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	516	SER	0	0.044	0.008	49.353	0.000	0.000	0.000	0.000	0.000	0.000
314	A	517	GLN	0	-0.019	0.003	49.544	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	518	GLN	0	0.014	0.037	43.121	0.003	0.003	0.000	0.000	0.000	0.000
316	A	519	ARG	1	0.857	0.925	44.880	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	520	MET	0	0.037	0.041	37.758	0.002	0.002	0.000	0.000	0.000	0.000
318	A	521	PHE	0	0.005	-0.011	41.055	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	522	PHE	0	0.020	-0.004	38.460	0.002	0.002	0.000	0.000	0.000	0.000
320	A	523	LEU	0	-0.015	0.001	39.313	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	524	PHE	0	0.016	0.006	39.627	0.002	0.002	0.000	0.000	0.000	0.000
322	A	525	ASP	-1	-0.656	-0.811	41.605	0.054	0.054	0.000	0.000	0.000	0.000
323	A	526	HIS	1	0.867	0.914	42.836	-0.056	-0.056	0.000	0.000	0.000	0.000
324	A	527	GLN	0	-0.023	-0.017	45.141	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	528	LEU	0	-0.017	0.005	43.054	0.002	0.002	0.000	0.000	0.000	0.000
326	A	529	ILE	0	0.018	0.016	44.568	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	530	TYR	0	-0.028	-0.012	44.538	0.001	0.001	0.000	0.000	0.000	0.000
328	A	531	CYS	0	0.025	0.019	44.404	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	532	LYS	1	0.816	0.898	45.465	0.001	0.001	0.000	0.000	0.000	0.000
330	A	533	LYS	1	0.866	0.913	38.445	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	534	ASP	-1	-0.798	-0.895	44.926	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	535	LEU	0	-0.117	-0.040	45.837	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	536	LEU	0	0.004	-0.010	45.125	0.000	0.000	0.000	0.000	0.000	0.000
334	A	537	ARG	1	0.869	0.938	42.712	0.016	0.016	0.000	0.000	0.000	0.000
335	A	538	ARG	1	0.898	0.953	36.495	0.007	0.007	0.000	0.000	0.000	0.000
336	A	539	ASP	-1	-0.760	-0.872	39.062	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	540	VAL	0	0.053	0.045	40.507	0.002	0.002	0.000	0.000	0.000	0.000
338	A	541	LEU	0	-0.047	-0.038	40.854	0.001	0.001	0.000	0.000	0.000	0.000
339	A	542	TYR	0	-0.028	-0.023	45.215	0.000	0.000	0.000	0.000	0.000	0.000
340	A	543	TYR	0	0.073	0.036	48.580	0.003	0.003	0.000	0.000	0.000	0.000
341	A	544	LYS	1	0.725	0.848	49.389	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	545	GLY	0	0.026	0.021	50.132	0.000	0.000	0.000	0.000	0.000	0.000
343	A	546	ARG	1	0.834	0.913	49.077	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	547	LEU	0	-0.066	-0.021	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	548	ASP	-1	-0.766	-0.872	48.942	0.041	0.041	0.000	0.000	0.000	0.000
346	A	549	MET	0	-0.032	-0.023	44.998	0.000	0.000	0.000	0.000	0.000	0.000
347	A	550	ASP	-1	-0.794	-0.859	48.358	0.050	0.050	0.000	0.000	0.000	0.000
348	A	551	GLY	0	-0.044	-0.026	50.548	0.001	0.001	0.000	0.000	0.000	0.000
349	A	552	LEU	0	-0.120	-0.062	49.305	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	553	GLU	-1	-0.802	-0.891	46.610	0.064	0.064	0.000	0.000	0.000	0.000
351	A	554	VAL	0	-0.060	-0.032	43.419	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	555	VAL	0	-0.034	-0.014	46.700	0.001	0.001	0.000	0.000	0.000	0.000
353	A	556	ASP	-1	-0.846	-0.941	42.621	0.064	0.064	0.000	0.000	0.000	0.000
354	A	557	LEU	0	-0.068	-0.029	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	558	GLU	-1	-0.906	-0.951	44.373	0.061	0.061	0.000	0.000	0.000	0.000
356	A	559	ASP	-1	-0.914	-0.972	45.675	0.036	0.036	0.000	0.000	0.000	0.000
357	A	560	GLY	0	0.017	0.014	47.839	0.000	0.000	0.000	0.000	0.000	0.000
358	A	561	LYS	1	0.797	0.899	51.327	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	562	ASP	-1	-0.820	-0.901	52.831	0.031	0.031	0.000	0.000	0.000	0.000
360	A	563	ARG	1	0.855	0.921	52.810	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	564	ASP	-1	-0.839	-0.898	55.900	0.028	0.028	0.000	0.000	0.000	0.000
362	A	565	LEU	0	0.054	0.036	57.397	0.000	0.000	0.000	0.000	0.000	0.000
363	A	566	HIS	0	0.011	0.002	56.474	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	567	VAL	0	-0.006	-0.054	54.944	0.002	0.002	0.000	0.000	0.000	0.000
365	A	568	DSN	0	0.001	0.013	50.622	0.001	0.001	0.000	0.000	0.000	0.000
366	A	569	ILE	0	0.008	0.006	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	570	LYS	1	0.958	0.985	44.495	-0.030	-0.030	0.000	0.000	0.000	0.000
368	A	571	ASN	0	-0.022	0.005	40.521	0.005	0.005	0.000	0.000	0.000	0.000
369	A	572	ALA	0	0.021	-0.013	42.880	0.000	0.000	0.000	0.000	0.000	0.000
370	A	573	PHE	0	-0.001	-0.004	42.251	0.004	0.004	0.000	0.000	0.000	0.000
371	A	574	ARG	1	0.846	0.919	46.487	-0.035	-0.035	0.000	0.000	0.000	0.000
372	A	575	LEU	0	0.001	0.015	45.380	0.002	0.002	0.000	0.000	0.000	0.000
373	A	576	HIS	0	0.019	-0.007	49.328	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	577	ARG	1	0.869	0.941	52.052	-0.034	-0.034	0.000	0.000	0.000	0.000
375	A	578	GLY	0	0.011	0.013	53.946	0.002	0.002	0.000	0.000	0.000	0.000
376	A	579	ALA	0	-0.020	0.000	56.575	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	580	THR	0	-0.029	-0.047	58.739	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	581	GLY	0	0.011	0.000	59.043	0.001	0.001	0.000	0.000	0.000	0.000
379	A	582	ASP	-1	-0.871	-0.904	56.292	0.030	0.030	0.000	0.000	0.000	0.000
380	A	583	SER	0	0.033	0.010	53.859	0.002	0.002	0.000	0.000	0.000	0.000
381	A	584	HIS	0	-0.038	-0.021	50.565	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	585	LEU	0	-0.008	0.011	49.423	0.002	0.002	0.000	0.000	0.000	0.000
383	A	586	LEU	0	0.015	0.005	45.184	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	587	CYS	0	0.014	0.008	43.902	0.001	0.001	0.000	0.000	0.000	0.000
385	A	588	THR	0	0.014	0.023	38.691	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	589	ARG	1	0.951	0.982	38.247	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	590	LYS	1	0.885	0.942	31.854	-0.046	-0.046	0.000	0.000	0.000	0.000
388	A	591	PRO	0	0.123	0.054	36.083	0.002	0.002	0.000	0.000	0.000	0.000
389	A	592	GLU	-1	-0.842	-0.937	31.230	0.066	0.066	0.000	0.000	0.000	0.000
390	A	593	GLN	0	0.012	-0.006	33.789	0.002	0.002	0.000	0.000	0.000	0.000
391	A	594	LYS	1	0.892	0.968	35.568	-0.057	-0.057	0.000	0.000	0.000	0.000
392	A	595	GLN	0	0.031	0.009	34.677	0.007	0.007	0.000	0.000	0.000	0.000
393	A	596	ARG	1	0.844	0.931	28.808	-0.085	-0.085	0.000	0.000	0.000	0.000
394	A	597	TRP	0	0.027	0.019	34.506	0.002	0.002	0.000	0.000	0.000	0.000
395	A	598	LEU	0	-0.018	-0.004	37.929	0.000	0.000	0.000	0.000	0.000	0.000
396	A	599	LYS	1	0.887	0.940	32.362	-0.106	-0.106	0.000	0.000	0.000	0.000
397	A	600	ALA	0	0.009	0.016	35.982	0.002	0.002	0.000	0.000	0.000	0.000
398	A	601	PHE	0	0.018	-0.019	37.030	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	602	ALA	0	0.003	0.006	38.401	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	603	ARG	1	0.880	0.950	33.036	-0.112	-0.112	0.000	0.000	0.000	0.000
401	A	604	GLU	-1	-0.756	-0.878	37.761	0.059	0.059	0.000	0.000	0.000	0.000
402	A	605	ARG	1	0.845	0.904	40.487	-0.060	-0.060	0.000	0.000	0.000	0.000
403	A	606	GLU	-1	-0.925	-0.971	37.458	0.107	0.107	0.000	0.000	0.000	0.000
404	A	607	GLN	0	-0.064	-0.027	36.603	0.006	0.006	0.000	0.000	0.000	0.000
405	A	608	VAL	0	-0.028	-0.014	40.376	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	609	GLN	0	-0.076	-0.010	42.963	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	610	LEU	0	-0.046	-0.034	43.342	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	611	ASP	-1	-0.920	-0.942	42.109	0.064	0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:181:GLY)