FMO DATABASE

FMODB ID: 2LKNR

Calculation Name: 1EWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q56215

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	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	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8103238.336779
FMO2-HF: Nuclear repulsion	7929360.312492
FMO2-HF: Total energy	-173878.024286
FMO2-MP2: Total energy	-174393.827591

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:131:ALA)

Summations of interaction energy for fragment #1(A:131:ALA)

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.
-17.703	-11.42	6.291	-4.809	-7.768	-0.003

Interaction energy analysis for fragmet #1(A:131:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	133	TYR	0	-0.023	-0.037	3.035	-2.866	0.753	0.757	-1.898	-2.479	-0.005
4	A	134	LEU	0	0.027	0.045	5.816	0.163	0.163	0.000	0.000	0.000	0.000
5	A	135	ALA	0	0.001	-0.023	8.983	0.012	0.012	0.000	0.000	0.000	0.000
6	A	136	ALA	0	-0.003	0.015	11.278	0.074	0.074	0.000	0.000	0.000	0.000
7	A	137	ILE	0	0.008	-0.001	14.810	0.012	0.012	0.000	0.000	0.000	0.000
8	A	138	ALA	0	0.005	0.004	17.608	0.020	0.020	0.000	0.000	0.000	0.000
9	A	139	THR	0	-0.030	-0.032	20.979	0.008	0.008	0.000	0.000	0.000	0.000
10	A	140	GLY	0	0.044	0.004	24.068	0.007	0.007	0.000	0.000	0.000	0.000
11	A	141	ASP	-1	-0.929	-0.961	25.045	-0.106	-0.106	0.000	0.000	0.000	0.000
12	A	142	GLY	0	-0.011	-0.007	23.527	0.007	0.007	0.000	0.000	0.000	0.000
13	A	143	TRP	0	-0.025	-0.018	20.270	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	144	GLY	0	-0.014	0.000	18.650	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	145	LEU	0	-0.017	-0.007	12.232	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	146	ALA	0	-0.003	-0.003	12.501	0.052	0.052	0.000	0.000	0.000	0.000
17	A	147	PHE	0	0.008	-0.007	7.193	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	148	LEU	0	0.009	0.003	7.535	0.216	0.216	0.000	0.000	0.000	0.000
19	A	149	ASP	-1	-0.755	-0.841	2.731	-2.242	-0.564	0.714	-1.101	-1.291	-0.013
20	A	150	VAL	0	0.008	-0.009	4.919	0.495	0.551	-0.001	-0.002	-0.053	0.000
21	A	151	SER	0	-0.084	-0.021	4.125	0.491	0.565	-0.001	-0.008	-0.065	0.000
22	A	152	THR	0	-0.056	-0.073	3.345	-0.084	0.339	0.020	-0.107	-0.337	0.000
23	A	153	GLY	0	0.076	0.046	5.907	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	154	GLU	-1	-0.854	-0.906	4.604	0.189	0.312	-0.001	-0.011	-0.110	0.000
25	A	155	PHE	0	0.047	0.013	6.451	-0.354	-0.354	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.837	0.919	5.057	0.550	0.550	0.000	0.000	0.000	0.000
27	A	157	GLY	0	0.041	0.010	10.613	-0.129	-0.129	0.000	0.000	0.000	0.000
28	A	158	THR	0	-0.039	-0.037	12.932	0.070	0.070	0.000	0.000	0.000	0.000
29	A	159	VAL	0	0.023	0.013	15.880	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	160	LEU	0	-0.017	0.002	15.504	0.025	0.025	0.000	0.000	0.000	0.000
31	A	161	LYS	1	0.916	0.943	19.954	0.134	0.134	0.000	0.000	0.000	0.000
32	A	162	SER	0	0.038	0.022	23.167	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	163	LYS	1	0.882	0.926	21.743	0.233	0.233	0.000	0.000	0.000	0.000
34	A	164	SER	0	-0.001	-0.016	20.768	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	165	ALA	0	0.068	0.036	19.110	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	166	LEU	0	-0.027	0.001	16.583	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	167	TYR	0	-0.018	-0.052	15.700	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	168	ASP	-1	-0.845	-0.894	15.605	-0.402	-0.402	0.000	0.000	0.000	0.000
39	A	169	GLU	-1	-0.738	-0.849	11.922	-0.440	-0.440	0.000	0.000	0.000	0.000
40	A	170	LEU	0	-0.045	-0.023	11.076	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	171	PHE	0	-0.008	-0.004	11.101	-0.214	-0.214	0.000	0.000	0.000	0.000
42	A	172	ARG	1	0.824	0.907	10.435	0.102	0.102	0.000	0.000	0.000	0.000
43	A	173	HIS	0	-0.039	-0.008	6.153	-0.266	-0.266	0.000	0.000	0.000	0.000
44	A	174	ARG	1	0.899	0.965	6.518	0.506	0.506	0.000	0.000	0.000	0.000
45	A	175	PRO	0	-0.017	0.008	7.694	-0.366	-0.366	0.000	0.000	0.000	0.000
46	A	176	ALA	0	-0.016	-0.009	8.683	0.283	0.283	0.000	0.000	0.000	0.000
47	A	177	GLU	-1	-0.799	-0.858	10.547	-0.486	-0.486	0.000	0.000	0.000	0.000
48	A	178	VAL	0	-0.035	-0.022	11.808	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	179	LEU	0	0.034	0.026	14.439	0.074	0.074	0.000	0.000	0.000	0.000
50	A	180	LEU	0	-0.028	-0.031	16.942	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	181	ALA	0	0.016	0.013	20.025	0.019	0.019	0.000	0.000	0.000	0.000
52	A	182	PRO	0	0.041	0.013	22.424	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	183	GLU	-1	-0.641	-0.776	25.445	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	184	LEU	0	-0.100	-0.058	21.541	0.006	0.006	0.000	0.000	0.000	0.000
55	A	185	LEU	0	-0.009	0.002	22.647	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	186	GLU	-1	-0.912	-0.955	26.052	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	187	ASN	0	-0.015	-0.002	27.787	0.012	0.012	0.000	0.000	0.000	0.000
58	A	188	GLY	0	0.050	0.013	28.221	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	189	ALA	0	-0.009	0.001	29.236	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	190	PHE	0	-0.002	-0.008	20.921	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	191	LEU	0	0.019	0.018	23.537	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	192	ASP	-1	-0.803	-0.891	24.548	-0.284	-0.284	0.000	0.000	0.000	0.000
63	A	193	GLU	-1	-0.796	-0.849	24.318	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	194	PHE	0	0.042	0.012	16.471	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	195	ARG	1	0.842	0.903	20.889	0.259	0.259	0.000	0.000	0.000	0.000
66	A	196	LYS	1	0.760	0.866	22.996	0.309	0.309	0.000	0.000	0.000	0.000
67	A	197	ARG	1	0.861	0.919	18.772	0.387	0.387	0.000	0.000	0.000	0.000
68	A	198	PHE	0	-0.008	0.001	18.170	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	199	PRO	0	0.016	0.028	13.948	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	200	VAL	0	0.007	0.000	14.043	0.095	0.095	0.000	0.000	0.000	0.000
71	A	201	MET	0	-0.050	-0.027	15.481	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	202	LEU	0	-0.080	-0.025	16.583	0.016	0.016	0.000	0.000	0.000	0.000
73	A	203	SER	0	-0.004	-0.022	17.099	0.068	0.068	0.000	0.000	0.000	0.000
74	A	204	GLU	-1	-0.921	-0.957	19.227	-0.267	-0.267	0.000	0.000	0.000	0.000
75	A	205	ALA	0	-0.054	-0.042	18.851	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	206	PRO	0	0.012	0.015	20.937	0.005	0.005	0.000	0.000	0.000	0.000
77	A	207	PHE	0	0.006	-0.012	18.456	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	208	GLU	-1	-0.850	-0.930	22.204	-0.151	-0.151	0.000	0.000	0.000	0.000
79	A	209	PRO	0	-0.040	-0.022	22.128	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	210	GLU	-1	-0.763	-0.870	18.165	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	211	GLY	0	0.025	0.018	21.394	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	212	GLU	-1	-0.928	-0.961	21.842	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	213	GLY	0	0.051	0.018	21.064	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	214	PRO	0	0.025	-0.007	21.396	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	215	LEU	0	0.031	0.023	22.410	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	216	ALA	0	0.030	0.022	21.628	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	217	LEU	0	-0.010	-0.006	16.566	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	218	ARG	1	0.804	0.925	18.111	0.073	0.073	0.000	0.000	0.000	0.000
89	A	219	ARG	1	0.782	0.872	19.816	0.190	0.190	0.000	0.000	0.000	0.000
90	A	220	ALA	0	-0.001	0.004	16.174	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	221	ARG	1	0.733	0.843	14.437	0.070	0.070	0.000	0.000	0.000	0.000
92	A	222	GLY	0	0.053	0.019	15.654	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	223	ALA	0	0.019	0.019	17.274	0.000	0.000	0.000	0.000	0.000	0.000
94	A	224	LEU	0	-0.041	-0.017	10.967	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	225	LEU	0	-0.034	-0.009	14.106	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	226	ALA	0	0.034	0.018	15.663	0.005	0.005	0.000	0.000	0.000	0.000
97	A	227	TYR	0	-0.079	-0.059	14.218	0.058	0.058	0.000	0.000	0.000	0.000
98	A	228	ALA	0	0.045	0.030	12.392	0.000	0.000	0.000	0.000	0.000	0.000
99	A	229	GLN	0	-0.011	-0.018	14.263	0.023	0.023	0.000	0.000	0.000	0.000
100	A	230	ARG	1	0.910	0.964	17.249	0.300	0.300	0.000	0.000	0.000	0.000
101	A	231	THR	0	-0.023	-0.028	15.253	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	232	GLN	0	-0.028	0.004	14.152	0.015	0.015	0.000	0.000	0.000	0.000
103	A	233	GLY	0	-0.001	0.002	16.072	0.035	0.035	0.000	0.000	0.000	0.000
104	A	234	GLY	0	-0.013	-0.010	18.763	0.028	0.028	0.000	0.000	0.000	0.000
105	A	235	ALA	0	-0.012	-0.003	18.014	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	236	LEU	0	0.008	0.001	12.928	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	237	SER	0	-0.062	-0.041	12.465	0.047	0.047	0.000	0.000	0.000	0.000
108	A	238	LEU	0	0.004	-0.014	9.949	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	239	GLN	0	-0.001	0.008	7.683	0.078	0.078	0.000	0.000	0.000	0.000
110	A	240	PRO	0	0.012	-0.011	12.022	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	241	PHE	0	0.027	0.024	12.859	0.037	0.037	0.000	0.000	0.000	0.000
112	A	242	ARG	1	0.904	0.962	8.330	-0.260	-0.260	0.000	0.000	0.000	0.000
113	A	243	PHE	0	0.033	0.011	12.778	-0.063	-0.063	0.000	0.000	0.000	0.000
114	A	244	TYR	0	-0.084	-0.072	11.277	0.057	0.057	0.000	0.000	0.000	0.000
115	A	245	ASP	-1	-0.782	-0.878	15.220	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	246	PRO	0	-0.012	-0.008	15.140	0.034	0.034	0.000	0.000	0.000	0.000
117	A	247	GLY	0	-0.015	-0.006	16.789	0.007	0.007	0.000	0.000	0.000	0.000
118	A	248	ALA	0	-0.049	-0.017	18.594	0.011	0.011	0.000	0.000	0.000	0.000
119	A	249	PHE	0	-0.077	-0.043	15.201	0.039	0.039	0.000	0.000	0.000	0.000
120	A	250	MET	0	0.015	0.030	17.840	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	251	ARG	1	0.820	0.893	17.586	0.062	0.062	0.000	0.000	0.000	0.000
122	A	252	LEU	0	0.023	-0.016	15.095	0.018	0.018	0.000	0.000	0.000	0.000
123	A	253	PRO	0	0.059	0.027	16.565	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	254	GLU	-1	-0.786	-0.875	16.191	-0.474	-0.474	0.000	0.000	0.000	0.000
125	A	255	ALA	0	-0.011	-0.008	17.221	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	256	THR	0	0.006	-0.009	19.324	0.013	0.013	0.000	0.000	0.000	0.000
127	A	257	LEU	0	0.005	-0.011	12.657	0.014	0.014	0.000	0.000	0.000	0.000
128	A	258	ARG	1	0.774	0.878	16.317	0.497	0.497	0.000	0.000	0.000	0.000
129	A	259	ALA	0	0.012	0.009	18.156	0.024	0.024	0.000	0.000	0.000	0.000
130	A	260	LEU	0	-0.036	-0.043	18.785	0.025	0.025	0.000	0.000	0.000	0.000
131	A	261	GLU	-1	-0.879	-0.921	17.735	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	262	VAL	0	0.012	0.012	12.739	0.028	0.028	0.000	0.000	0.000	0.000
133	A	263	PHE	0	0.000	-0.027	9.570	0.030	0.030	0.000	0.000	0.000	0.000
134	A	264	GLU	-1	-0.854	-0.915	12.160	-0.744	-0.744	0.000	0.000	0.000	0.000
135	A	265	PRO	0	-0.021	0.000	14.672	0.044	0.044	0.000	0.000	0.000	0.000
136	A	266	LEU	0	-0.027	-0.020	18.241	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	267	ARG	1	0.918	0.943	21.334	0.131	0.131	0.000	0.000	0.000	0.000
138	A	268	GLY	0	0.014	0.012	21.642	0.026	0.026	0.000	0.000	0.000	0.000
139	A	269	GLN	0	-0.023	-0.010	18.711	0.000	0.000	0.000	0.000	0.000	0.000
140	A	270	ASP	-1	-0.794	-0.854	17.118	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	271	THR	0	-0.003	-0.001	13.791	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	272	LEU	0	-0.009	-0.009	15.057	0.042	0.042	0.000	0.000	0.000	0.000
143	A	273	PHE	0	-0.010	-0.011	7.744	0.022	0.022	0.000	0.000	0.000	0.000
144	A	274	SER	0	-0.004	-0.026	12.859	0.091	0.091	0.000	0.000	0.000	0.000
145	A	275	VAL	0	-0.020	-0.005	14.680	0.052	0.052	0.000	0.000	0.000	0.000
146	A	276	LEU	0	0.004	-0.011	13.879	0.026	0.026	0.000	0.000	0.000	0.000
147	A	277	ASP	-1	-0.834	-0.858	10.276	0.788	0.788	0.000	0.000	0.000	0.000
148	A	278	GLU	-1	-0.765	-0.862	12.962	0.345	0.345	0.000	0.000	0.000	0.000
149	A	279	THR	0	-0.082	-0.065	9.974	0.085	0.085	0.000	0.000	0.000	0.000
150	A	280	ARG	1	0.838	0.903	13.148	-0.541	-0.541	0.000	0.000	0.000	0.000
151	A	281	THR	0	-0.007	-0.017	11.449	0.092	0.092	0.000	0.000	0.000	0.000
152	A	282	ALA	0	0.035	0.012	6.635	0.175	0.175	0.000	0.000	0.000	0.000
153	A	283	PRO	0	-0.081	-0.057	6.324	1.586	1.586	0.000	0.000	0.000	0.000
154	A	284	GLY	0	0.082	0.050	7.590	0.505	0.505	0.000	0.000	0.000	0.000
155	A	285	ARG	1	0.818	0.879	6.118	-0.755	-0.755	0.000	0.000	0.000	0.000
156	A	286	ARG	1	0.936	0.957	2.464	-11.768	-11.688	4.805	-1.629	-3.256	0.015
157	A	287	LEU	0	-0.029	0.007	4.983	-1.285	-1.265	-0.001	-0.013	-0.007	0.000
158	A	288	LEU	0	0.049	0.022	8.135	-0.420	-0.420	0.000	0.000	0.000	0.000
159	A	289	GLN	0	0.034	0.024	4.416	-0.887	-0.842	-0.001	-0.011	-0.034	0.000
160	A	290	SER	0	-0.033	-0.018	6.429	-0.669	-0.669	0.000	0.000	0.000	0.000
161	A	291	TRP	0	-0.011	-0.024	7.815	-0.274	-0.274	0.000	0.000	0.000	0.000
162	A	292	LEU	0	-0.008	0.004	10.217	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	293	ARG	1	0.794	0.878	3.811	0.835	1.000	0.000	-0.029	-0.136	0.000
164	A	294	HIS	0	-0.123	-0.042	9.588	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	295	PRO	0	0.051	0.033	12.881	0.085	0.085	0.000	0.000	0.000	0.000
166	A	296	LEU	0	-0.024	-0.018	15.995	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	297	LEU	0	0.025	0.030	18.761	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	298	ASP	-1	-0.875	-0.942	22.341	0.111	0.111	0.000	0.000	0.000	0.000
169	A	299	ARG	1	0.849	0.898	23.573	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	300	GLY	0	-0.010	0.004	25.160	0.014	0.014	0.000	0.000	0.000	0.000
171	A	301	PRO	0	0.017	-0.001	19.942	0.016	0.016	0.000	0.000	0.000	0.000
172	A	302	LEU	0	-0.014	0.010	19.447	0.040	0.040	0.000	0.000	0.000	0.000
173	A	303	GLU	-1	-0.790	-0.894	22.103	0.169	0.169	0.000	0.000	0.000	0.000
174	A	304	ALA	0	0.030	0.025	22.476	0.013	0.013	0.000	0.000	0.000	0.000
175	A	305	ARG	1	0.854	0.929	14.329	-0.438	-0.438	0.000	0.000	0.000	0.000
176	A	306	LEU	0	0.005	0.004	20.672	0.020	0.020	0.000	0.000	0.000	0.000
177	A	307	ASP	-1	-0.817	-0.896	23.140	0.200	0.200	0.000	0.000	0.000	0.000
178	A	308	ARG	1	0.824	0.906	19.018	-0.476	-0.476	0.000	0.000	0.000	0.000
179	A	309	VAL	0	-0.021	-0.006	19.648	0.010	0.010	0.000	0.000	0.000	0.000
180	A	310	GLU	-1	-0.749	-0.844	22.374	0.161	0.161	0.000	0.000	0.000	0.000
181	A	311	GLY	0	-0.006	0.003	25.939	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	312	PHE	0	-0.012	-0.010	21.390	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	313	VAL	0	-0.024	-0.003	24.368	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	314	ARG	1	0.857	0.916	26.574	-0.183	-0.183	0.000	0.000	0.000	0.000
185	A	315	GLU	-1	-0.912	-0.943	28.172	0.190	0.190	0.000	0.000	0.000	0.000
186	A	316	GLY	0	-0.002	-0.016	28.037	0.018	0.018	0.000	0.000	0.000	0.000
187	A	317	ALA	0	0.025	0.003	27.775	0.014	0.014	0.000	0.000	0.000	0.000
188	A	318	LEU	0	0.016	0.017	25.742	0.012	0.012	0.000	0.000	0.000	0.000
189	A	319	ARG	1	0.781	0.876	22.348	-0.253	-0.253	0.000	0.000	0.000	0.000
190	A	320	GLU	-1	-0.801	-0.878	23.344	0.271	0.271	0.000	0.000	0.000	0.000
191	A	321	GLY	0	-0.020	0.001	24.890	0.006	0.006	0.000	0.000	0.000	0.000
192	A	322	VAL	0	0.000	-0.012	20.226	0.020	0.020	0.000	0.000	0.000	0.000
193	A	323	ARG	1	0.782	0.865	17.011	-0.427	-0.427	0.000	0.000	0.000	0.000
194	A	324	ARG	1	0.781	0.869	20.118	-0.243	-0.243	0.000	0.000	0.000	0.000
195	A	325	LEU	0	-0.018	0.002	22.068	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	326	LEU	0	-0.061	-0.022	16.581	0.021	0.021	0.000	0.000	0.000	0.000
197	A	327	TYR	0	-0.021	-0.005	16.383	0.054	0.054	0.000	0.000	0.000	0.000
198	A	340	GLU	-1	-0.784	-0.835	14.182	0.398	0.398	0.000	0.000	0.000	0.000
199	A	341	LEU	0	0.007	-0.009	11.831	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	342	GLY	0	-0.007	0.006	15.813	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	343	ARG	1	0.870	0.921	14.981	0.034	0.034	0.000	0.000	0.000	0.000
202	A	344	ALA	0	-0.021	0.007	16.298	0.006	0.006	0.000	0.000	0.000	0.000
203	A	345	SER	0	0.006	-0.020	17.183	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	346	PRO	0	0.048	-0.003	19.484	0.030	0.030	0.000	0.000	0.000	0.000
205	A	347	LYS	1	0.934	0.973	18.407	-0.175	-0.175	0.000	0.000	0.000	0.000
206	A	348	ASP	-1	-0.812	-0.875	15.178	0.347	0.347	0.000	0.000	0.000	0.000
207	A	349	LEU	0	-0.014	-0.008	17.455	0.039	0.039	0.000	0.000	0.000	0.000
208	A	350	GLY	0	-0.021	0.002	20.387	0.008	0.008	0.000	0.000	0.000	0.000
209	A	351	ALA	0	-0.042	-0.012	17.357	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	352	LEU	0	-0.075	-0.036	17.143	0.023	0.023	0.000	0.000	0.000	0.000
211	A	518	ARG	1	0.804	0.846	9.430	-0.669	-0.669	0.000	0.000	0.000	0.000
212	A	519	GLU	-1	-0.938	-0.968	13.170	0.563	0.563	0.000	0.000	0.000	0.000
213	A	520	ALA	0	0.081	0.036	15.027	0.060	0.060	0.000	0.000	0.000	0.000
214	A	521	ALA	0	0.023	0.011	12.165	0.023	0.023	0.000	0.000	0.000	0.000
215	A	522	ARG	1	0.889	0.938	10.357	-0.647	-0.647	0.000	0.000	0.000	0.000
216	A	523	ILE	0	0.049	0.026	12.096	0.050	0.050	0.000	0.000	0.000	0.000
217	A	524	LEU	0	-0.004	-0.005	14.876	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	525	ALA	0	0.007	0.006	10.198	0.001	0.001	0.000	0.000	0.000	0.000
219	A	526	GLU	-1	-0.787	-0.878	12.299	0.580	0.580	0.000	0.000	0.000	0.000
220	A	527	LEU	0	-0.019	-0.007	14.345	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	528	ASP	-1	-0.699	-0.806	12.490	1.120	1.120	0.000	0.000	0.000	0.000
222	A	529	VAL	0	-0.011	0.006	11.354	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	530	TYR	0	-0.066	-0.058	14.356	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	531	ALA	0	0.019	0.010	18.000	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	532	ALA	0	0.004	0.001	15.273	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	533	LEU	0	-0.004	-0.010	15.201	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	534	ALA	0	0.025	0.013	18.271	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	535	GLU	-1	-0.826	-0.883	20.150	0.264	0.264	0.000	0.000	0.000	0.000
229	A	536	VAL	0	0.001	0.006	17.495	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	537	ALA	0	-0.030	-0.015	20.819	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	538	VAL	0	-0.012	-0.006	23.634	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	539	ARG	1	0.843	0.925	21.188	-0.256	-0.256	0.000	0.000	0.000	0.000
233	A	540	TYR	0	-0.021	-0.023	19.787	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	541	GLY	0	0.036	0.041	25.138	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	542	TYR	0	-0.050	-0.022	20.589	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	543	VAL	0	0.028	0.009	25.921	0.010	0.010	0.000	0.000	0.000	0.000
237	A	544	ARG	1	0.736	0.837	25.489	-0.189	-0.189	0.000	0.000	0.000	0.000
238	A	545	PRO	0	0.003	0.020	23.933	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	546	ARG	1	0.850	0.904	26.957	-0.136	-0.136	0.000	0.000	0.000	0.000
240	A	547	PHE	0	0.045	0.021	23.047	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	548	GLY	0	-0.016	-0.017	29.155	0.000	0.000	0.000	0.000	0.000	0.000
242	A	549	ASP	-1	-0.821	-0.893	31.418	0.032	0.032	0.000	0.000	0.000	0.000
243	A	550	ARG	1	0.897	0.955	33.578	-0.039	-0.039	0.000	0.000	0.000	0.000
244	A	551	LEU	0	0.005	0.016	28.880	0.007	0.007	0.000	0.000	0.000	0.000
245	A	552	GLN	0	-0.066	-0.053	31.884	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	553	ILE	0	-0.021	-0.011	28.368	0.009	0.009	0.000	0.000	0.000	0.000
247	A	554	ARG	1	0.804	0.879	32.184	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	555	ALA	0	0.069	0.001	32.729	0.008	0.008	0.000	0.000	0.000	0.000
249	A	556	GLY	0	-0.017	0.002	29.563	0.008	0.008	0.000	0.000	0.000	0.000
250	A	557	ARG	1	0.814	0.881	27.547	-0.093	-0.093	0.000	0.000	0.000	0.000
251	A	558	HIS	0	0.052	0.014	22.274	0.017	0.017	0.000	0.000	0.000	0.000
252	A	559	PRO	0	0.020	0.019	20.986	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	560	VAL	0	0.000	0.006	19.307	0.010	0.010	0.000	0.000	0.000	0.000
254	A	561	VAL	0	0.015	-0.006	21.738	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	562	GLU	-1	-0.804	-0.893	25.341	0.083	0.083	0.000	0.000	0.000	0.000
256	A	563	ARG	1	0.801	0.905	21.964	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	564	ARG	1	0.782	0.880	22.028	0.038	0.038	0.000	0.000	0.000	0.000
258	A	565	THR	0	-0.036	-0.017	26.865	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	566	GLU	-1	-0.911	-0.946	30.006	0.030	0.030	0.000	0.000	0.000	0.000
260	A	567	PHE	0	-0.028	-0.023	28.991	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	568	VAL	0	0.025	0.014	31.784	0.007	0.007	0.000	0.000	0.000	0.000
262	A	569	PRO	0	-0.002	0.016	32.669	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	570	ASN	0	-0.058	-0.040	32.911	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	571	ASP	-1	-0.811	-0.896	33.585	0.044	0.044	0.000	0.000	0.000	0.000
265	A	572	LEU	0	-0.038	-0.026	31.102	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	573	GLU	-1	-0.840	-0.906	34.775	0.039	0.039	0.000	0.000	0.000	0.000
267	A	574	MET	0	-0.069	-0.016	32.259	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	575	ALA	0	-0.031	-0.025	34.537	0.007	0.007	0.000	0.000	0.000	0.000
269	A	576	HIS	1	0.826	0.907	33.450	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	577	GLU	-1	-0.801	-0.871	35.594	0.006	0.006	0.000	0.000	0.000	0.000
271	A	578	LEU	0	-0.028	0.003	35.436	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	579	VAL	0	0.002	-0.015	35.393	0.002	0.002	0.000	0.000	0.000	0.000
273	A	580	LEU	0	0.023	0.025	36.031	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	581	ILE	0	-0.030	-0.013	34.268	0.004	0.004	0.000	0.000	0.000	0.000
275	A	582	THR	0	0.033	0.008	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	583	GLY	0	0.073	0.029	40.136	0.002	0.002	0.000	0.000	0.000	0.000
277	A	584	PRO	0	-0.034	-0.004	40.605	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	585	ASN	0	-0.002	-0.023	35.255	0.003	0.003	0.000	0.000	0.000	0.000
279	A	586	MET	0	-0.002	0.004	35.408	0.003	0.003	0.000	0.000	0.000	0.000
280	A	587	ALA	0	0.020	0.013	35.352	0.001	0.001	0.000	0.000	0.000	0.000
281	A	588	GLY	0	0.067	0.026	32.908	0.004	0.004	0.000	0.000	0.000	0.000
282	A	589	LYS	1	0.803	0.903	32.098	0.039	0.039	0.000	0.000	0.000	0.000
283	A	590	SER	0	0.034	-0.004	29.408	0.000	0.000	0.000	0.000	0.000	0.000
284	A	591	THR	0	-0.026	-0.011	27.458	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	592	PHE	0	0.038	0.023	27.805	0.004	0.004	0.000	0.000	0.000	0.000
286	A	593	LEU	0	-0.007	-0.003	28.190	0.006	0.006	0.000	0.000	0.000	0.000
287	A	594	ARG	1	0.909	0.948	23.681	0.100	0.100	0.000	0.000	0.000	0.000
288	A	595	GLN	0	0.010	0.009	23.906	0.012	0.012	0.000	0.000	0.000	0.000
289	A	596	THR	0	0.030	0.021	25.226	0.016	0.016	0.000	0.000	0.000	0.000
290	A	597	ALA	0	-0.016	-0.007	22.894	0.010	0.010	0.000	0.000	0.000	0.000
291	A	598	LEU	0	-0.024	-0.009	18.788	0.011	0.011	0.000	0.000	0.000	0.000
292	A	599	ILE	0	0.004	0.008	20.903	0.026	0.026	0.000	0.000	0.000	0.000
293	A	600	ALA	0	0.023	0.011	22.929	0.020	0.020	0.000	0.000	0.000	0.000
294	A	601	LEU	0	-0.007	-0.005	15.735	0.015	0.015	0.000	0.000	0.000	0.000
295	A	602	LEU	0	-0.010	-0.016	17.478	0.034	0.034	0.000	0.000	0.000	0.000
296	A	603	ALA	0	0.055	0.033	19.217	0.041	0.041	0.000	0.000	0.000	0.000
297	A	604	GLN	0	-0.033	-0.042	19.642	0.014	0.014	0.000	0.000	0.000	0.000
298	A	605	VAL	0	-0.024	0.004	13.521	0.020	0.020	0.000	0.000	0.000	0.000
299	A	606	GLY	0	-0.005	0.006	16.285	0.072	0.072	0.000	0.000	0.000	0.000
300	A	607	SER	0	-0.043	-0.036	17.607	0.044	0.044	0.000	0.000	0.000	0.000
301	A	608	PHE	0	-0.013	-0.008	19.572	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	609	VAL	0	0.016	0.005	21.543	0.007	0.007	0.000	0.000	0.000	0.000
303	A	610	PRO	0	0.010	0.012	22.860	0.003	0.003	0.000	0.000	0.000	0.000
304	A	611	ALA	0	-0.017	-0.017	25.795	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	612	GLU	-1	-0.858	-0.895	29.270	0.074	0.074	0.000	0.000	0.000	0.000
306	A	613	GLU	-1	-0.838	-0.908	31.794	0.083	0.083	0.000	0.000	0.000	0.000
307	A	614	ALA	0	0.003	-0.005	28.325	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	615	HIS	0	-0.044	-0.020	29.948	0.017	0.017	0.000	0.000	0.000	0.000
309	A	616	LEU	0	0.028	0.010	25.263	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	617	PRO	0	0.000	0.012	28.265	0.009	0.009	0.000	0.000	0.000	0.000
311	A	618	LEU	0	-0.039	-0.021	24.372	0.008	0.008	0.000	0.000	0.000	0.000
312	A	619	PHE	0	0.018	0.006	23.861	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	620	ASP	-1	-0.759	-0.848	23.400	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	621	GLY	0	0.012	-0.004	21.760	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	622	ILE	0	-0.028	-0.004	20.342	0.012	0.012	0.000	0.000	0.000	0.000
316	A	623	TYR	0	-0.018	-0.021	21.667	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	624	THR	0	-0.001	0.006	22.925	0.009	0.009	0.000	0.000	0.000	0.000
318	A	625	ARG	1	0.723	0.847	25.291	0.128	0.128	0.000	0.000	0.000	0.000
319	A	626	ILE	0	-0.012	-0.020	25.035	0.014	0.014	0.000	0.000	0.000	0.000
320	A	627	GLY	0	-0.014	0.007	26.594	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	628	ALA	0	0.028	0.006	26.439	0.000	0.000	0.000	0.000	0.000	0.000
322	A	629	SER	0	-0.003	0.007	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	630	ASP	-1	-0.899	-0.955	29.798	-0.148	-0.148	0.000	0.000	0.000	0.000
324	A	631	ASP	-1	-0.903	-0.959	33.117	-0.115	-0.115	0.000	0.000	0.000	0.000
325	A	632	LEU	0	-0.054	-0.015	26.760	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	633	ALA	0	-0.014	-0.014	31.257	0.001	0.001	0.000	0.000	0.000	0.000
327	A	634	GLY	0	-0.017	-0.007	33.064	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	635	GLY	0	-0.030	-0.003	32.660	0.004	0.004	0.000	0.000	0.000	0.000
329	A	636	LYS	1	0.775	0.859	29.716	0.182	0.182	0.000	0.000	0.000	0.000
330	A	637	SER	0	0.052	0.018	33.918	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	638	THR	0	0.058	0.023	30.670	0.000	0.000	0.000	0.000	0.000	0.000
332	A	639	PHE	0	0.039	0.030	32.350	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	640	MET	0	-0.024	-0.009	33.155	0.000	0.000	0.000	0.000	0.000	0.000
334	A	641	VAL	0	0.023	0.009	27.526	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	642	GLU	-1	-0.783	-0.868	29.575	-0.108	-0.108	0.000	0.000	0.000	0.000
336	A	643	MET	0	-0.006	-0.007	31.228	0.007	0.007	0.000	0.000	0.000	0.000
337	A	644	GLU	-1	-0.805	-0.878	28.832	-0.168	-0.168	0.000	0.000	0.000	0.000
338	A	645	GLU	-1	-0.819	-0.903	25.426	-0.170	-0.170	0.000	0.000	0.000	0.000
339	A	646	VAL	0	0.027	0.011	28.011	0.006	0.006	0.000	0.000	0.000	0.000
340	A	647	ALA	0	-0.029	-0.014	31.018	0.008	0.008	0.000	0.000	0.000	0.000
341	A	648	LEU	0	-0.045	-0.028	24.419	0.003	0.003	0.000	0.000	0.000	0.000
342	A	649	ILE	0	0.026	0.018	27.175	0.008	0.008	0.000	0.000	0.000	0.000
343	A	650	LEU	0	0.007	-0.004	28.613	0.009	0.009	0.000	0.000	0.000	0.000
344	A	651	LYS	1	0.870	0.937	29.391	0.113	0.113	0.000	0.000	0.000	0.000
345	A	652	GLU	-1	-0.863	-0.898	23.148	-0.130	-0.130	0.000	0.000	0.000	0.000
346	A	653	ALA	0	0.004	0.035	27.507	0.010	0.010	0.000	0.000	0.000	0.000
347	A	654	THR	0	0.007	-0.019	28.445	0.002	0.002	0.000	0.000	0.000	0.000
348	A	655	GLU	-1	-0.852	-0.920	30.970	0.007	0.007	0.000	0.000	0.000	0.000
349	A	656	ASN	0	-0.050	-0.034	29.047	0.010	0.010	0.000	0.000	0.000	0.000
350	A	657	SER	0	-0.029	-0.029	26.833	0.001	0.001	0.000	0.000	0.000	0.000
351	A	658	LEU	0	-0.044	-0.005	24.537	0.004	0.004	0.000	0.000	0.000	0.000
352	A	659	VAL	0	-0.012	-0.017	26.233	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	660	LEU	0	-0.019	-0.007	24.705	0.008	0.008	0.000	0.000	0.000	0.000
354	A	661	LEU	0	0.008	0.001	28.344	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	662	ASP	-1	-0.767	-0.878	30.154	-0.076	-0.076	0.000	0.000	0.000	0.000
356	A	663	GLU	-1	-0.825	-0.902	32.147	-0.075	-0.075	0.000	0.000	0.000	0.000
357	A	664	VAL	0	0.012	0.008	32.870	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	665	GLY	0	0.049	0.024	35.297	0.006	0.006	0.000	0.000	0.000	0.000
359	A	666	ARG	1	0.752	0.872	31.365	0.098	0.098	0.000	0.000	0.000	0.000
360	A	667	GLY	0	0.007	-0.010	37.888	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	668	THR	0	-0.019	0.000	38.900	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	669	SER	0	-0.025	-0.036	41.957	0.002	0.002	0.000	0.000	0.000	0.000
363	A	670	SER	0	0.004	-0.017	45.151	0.000	0.000	0.000	0.000	0.000	0.000
364	A	671	LEU	0	0.005	0.005	46.374	0.001	0.001	0.000	0.000	0.000	0.000
365	A	672	ASP	-1	-0.813	-0.879	44.312	-0.058	-0.058	0.000	0.000	0.000	0.000
366	A	673	GLY	0	0.028	0.015	41.698	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	674	VAL	0	0.013	0.008	41.906	0.000	0.000	0.000	0.000	0.000	0.000
368	A	675	ALA	0	-0.014	0.008	43.912	0.002	0.002	0.000	0.000	0.000	0.000
369	A	676	ILE	0	-0.011	-0.013	38.476	0.001	0.001	0.000	0.000	0.000	0.000
370	A	677	ALA	0	0.001	-0.001	38.941	0.000	0.000	0.000	0.000	0.000	0.000
371	A	678	THR	0	-0.028	-0.030	39.936	0.003	0.003	0.000	0.000	0.000	0.000
372	A	679	ALA	0	0.033	0.025	41.299	0.002	0.002	0.000	0.000	0.000	0.000
373	A	680	VAL	0	-0.038	-0.025	34.996	0.000	0.000	0.000	0.000	0.000	0.000
374	A	681	ALA	0	0.003	0.001	37.190	0.001	0.001	0.000	0.000	0.000	0.000
375	A	682	GLU	-1	-0.883	-0.954	38.922	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	683	ALA	0	-0.025	-0.011	37.512	0.003	0.003	0.000	0.000	0.000	0.000
377	A	684	LEU	0	-0.012	-0.015	32.485	0.001	0.001	0.000	0.000	0.000	0.000
378	A	685	HIS	0	0.002	0.002	36.034	0.007	0.007	0.000	0.000	0.000	0.000
379	A	686	GLU	-1	-0.834	-0.897	38.774	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	687	ARG	1	0.750	0.877	32.030	0.055	0.055	0.000	0.000	0.000	0.000
381	A	688	ARG	1	0.938	0.968	34.929	0.007	0.007	0.000	0.000	0.000	0.000
382	A	689	ALA	0	0.024	0.034	30.924	0.005	0.005	0.000	0.000	0.000	0.000
383	A	690	TYR	0	-0.034	-0.023	30.123	0.000	0.000	0.000	0.000	0.000	0.000
384	A	691	THR	0	-0.005	-0.022	30.530	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	692	LEU	0	-0.009	0.009	29.401	0.003	0.003	0.000	0.000	0.000	0.000
386	A	693	PHE	0	0.010	-0.010	31.809	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	694	ALA	0	0.020	0.019	33.430	0.005	0.005	0.000	0.000	0.000	0.000
388	A	695	THR	0	0.025	0.001	35.141	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	696	HIS	0	-0.039	-0.030	37.984	0.008	0.008	0.000	0.000	0.000	0.000
390	A	697	TYR	0	-0.045	-0.025	40.208	0.003	0.003	0.000	0.000	0.000	0.000
391	A	698	PHE	0	0.002	-0.004	43.449	0.001	0.001	0.000	0.000	0.000	0.000
392	A	699	GLU	-1	-0.869	-0.943	45.897	-0.034	-0.034	0.000	0.000	0.000	0.000
393	A	700	LEU	0	0.017	0.008	40.324	0.001	0.001	0.000	0.000	0.000	0.000
394	A	701	THR	0	-0.050	-0.048	43.686	0.002	0.002	0.000	0.000	0.000	0.000
395	A	702	ALA	0	-0.035	-0.014	44.867	0.003	0.003	0.000	0.000	0.000	0.000
396	A	703	LEU	0	-0.002	0.007	43.603	0.001	0.001	0.000	0.000	0.000	0.000
397	A	704	GLY	0	-0.027	-0.008	47.254	0.000	0.000	0.000	0.000	0.000	0.000
398	A	705	LEU	0	0.015	0.021	42.965	0.002	0.002	0.000	0.000	0.000	0.000
399	A	706	PRO	0	-0.025	-0.025	45.075	0.001	0.001	0.000	0.000	0.000	0.000
400	A	707	ARG	1	0.796	0.873	39.895	0.014	0.014	0.000	0.000	0.000	0.000
401	A	708	LEU	0	0.005	0.016	40.330	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	709	LYS	1	0.813	0.888	38.472	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	710	ASN	0	-0.008	0.003	40.562	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	711	LEU	0	0.023	0.018	36.777	0.004	0.004	0.000	0.000	0.000	0.000
405	A	712	HIS	0	-0.076	-0.039	40.228	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	713	VAL	0	0.043	0.046	36.648	0.003	0.003	0.000	0.000	0.000	0.000
407	A	714	ALA	0	0.033	0.000	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	715	ALA	0	-0.012	-0.002	41.871	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	716	ARG	1	0.925	0.970	44.014	0.008	0.008	0.000	0.000	0.000	0.000
410	A	717	GLU	-1	-0.823	-0.906	47.325	-0.019	-0.019	0.000	0.000	0.000	0.000
411	A	718	GLU	-1	-0.825	-0.909	48.019	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	719	ALA	0	-0.006	-0.018	50.652	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	720	GLY	0	0.021	0.027	48.516	0.000	0.000	0.000	0.000	0.000	0.000
414	A	721	GLY	0	-0.041	-0.014	49.077	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	722	LEU	0	-0.043	-0.043	44.672	0.000	0.000	0.000	0.000	0.000	0.000
416	A	723	VAL	0	0.002	0.020	43.708	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	724	PHE	0	-0.002	-0.024	39.500	0.000	0.000	0.000	0.000	0.000	0.000
418	A	725	TYR	0	-0.043	-0.042	40.451	0.002	0.002	0.000	0.000	0.000	0.000
419	A	726	HIS	0	-0.006	0.007	34.978	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	727	GLN	0	0.004	-0.009	36.151	0.002	0.002	0.000	0.000	0.000	0.000
421	A	728	VAL	0	-0.017	-0.009	34.767	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	729	LEU	0	0.001	0.015	38.069	0.004	0.004	0.000	0.000	0.000	0.000
423	A	730	PRO	0	0.011	-0.003	41.508	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	731	GLY	0	0.013	0.013	43.054	0.000	0.000	0.000	0.000	0.000	0.000
425	A	732	PRO	0	-0.008	-0.006	43.731	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	733	ALA	0	0.005	0.004	43.956	0.002	0.002	0.000	0.000	0.000	0.000
427	A	734	SER	0	-0.013	-0.008	45.728	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	735	LYS	1	0.801	0.893	48.382	0.020	0.020	0.000	0.000	0.000	0.000
429	A	736	SER	0	0.048	0.022	47.528	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	737	TYR	0	0.014	-0.008	45.071	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	738	GLY	0	0.029	0.029	44.861	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	739	VAL	0	0.031	0.003	45.890	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	740	GLU	-1	-0.784	-0.862	48.300	-0.025	-0.025	0.000	0.000	0.000	0.000
434	A	741	VAL	0	-0.002	-0.004	41.874	0.000	0.000	0.000	0.000	0.000	0.000
435	A	742	ALA	0	0.002	0.003	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	743	ALA	0	-0.022	-0.029	46.495	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	744	MET	0	-0.062	-0.022	43.749	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	745	ALA	0	0.000	0.003	43.734	0.000	0.000	0.000	0.000	0.000	0.000
439	A	746	GLY	0	-0.012	0.002	45.184	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	747	LEU	0	-0.047	-0.014	48.314	0.000	0.000	0.000	0.000	0.000	0.000
441	A	748	PRO	0	0.012	0.012	50.464	0.002	0.002	0.000	0.000	0.000	0.000
442	A	749	LYS	1	1.008	1.002	54.224	0.024	0.024	0.000	0.000	0.000	0.000
443	A	750	GLU	-1	-0.819	-0.927	56.383	-0.031	-0.031	0.000	0.000	0.000	0.000
444	A	751	VAL	0	-0.002	0.007	52.761	0.000	0.000	0.000	0.000	0.000	0.000
445	A	752	VAL	0	-0.002	0.005	51.812	0.000	0.000	0.000	0.000	0.000	0.000
446	A	753	ALA	0	-0.011	-0.002	54.311	0.001	0.001	0.000	0.000	0.000	0.000
447	A	754	ARG	1	0.952	0.976	57.192	0.032	0.032	0.000	0.000	0.000	0.000
448	A	755	ALA	0	0.028	0.010	52.407	0.000	0.000	0.000	0.000	0.000	0.000
449	A	756	ARG	1	0.874	0.906	52.384	0.025	0.025	0.000	0.000	0.000	0.000
450	A	757	ALA	0	-0.022	-0.002	55.603	0.001	0.001	0.000	0.000	0.000	0.000
451	A	758	LEU	0	-0.031	-0.020	55.813	0.001	0.001	0.000	0.000	0.000	0.000
452	A	759	LEU	0	0.008	0.011	51.285	0.000	0.000	0.000	0.000	0.000	0.000
453	A	760	GLN	0	0.021	0.004	54.908	0.000	0.000	0.000	0.000	0.000	0.000
454	A	761	ALA	0	-0.005	0.002	57.933	0.001	0.001	0.000	0.000	0.000	0.000
455	A	762	MET	0	-0.029	-0.009	53.183	0.000	0.000	0.000	0.000	0.000	0.000
456	A	763	ALA	0	-0.009	0.003	55.212	0.000	0.000	0.000	0.000	0.000	0.000
457	A	764	ALA	0	-0.042	-0.013	56.511	0.001	0.001	0.000	0.000	0.000	0.000
458	A	765	ARG	1	0.891	0.941	58.794	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:131:ALA)