FMO DATABASE

FMODB ID: M9MNZ

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8108880.740456
FMO2-HF: Nuclear repulsion	7935012.13393
FMO2-HF: Total energy	-173868.606527
FMO2-MP2: Total energy	-174386.094555

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.
-20.671	-14.461	8.071	-5.951	-8.329	0.006

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 : 0.001 / q_NPA : -0.019

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	-0.066	-0.077	2.511	-2.596	0.802	1.657	-2.064	-2.991	-0.006
4	A	134	LEU	0	0.011	0.033	5.780	0.174	0.174	0.000	0.000	0.000	0.000
5	A	135	ALA	0	0.018	-0.029	9.389	0.064	0.064	0.000	0.000	0.000	0.000
6	A	136	ALA	0	0.007	0.037	11.253	0.075	0.075	0.000	0.000	0.000	0.000
7	A	137	ILE	0	-0.008	-0.027	14.820	0.006	0.006	0.000	0.000	0.000	0.000
8	A	138	ALA	0	0.033	0.018	17.385	0.029	0.029	0.000	0.000	0.000	0.000
9	A	139	THR	0	-0.030	-0.016	20.543	0.007	0.007	0.000	0.000	0.000	0.000
10	A	140	GLY	0	0.021	-0.015	23.543	0.009	0.009	0.000	0.000	0.000	0.000
11	A	141	ASP	-1	-0.921	-0.963	24.802	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	142	GLY	0	-0.005	-0.002	23.271	0.003	0.003	0.000	0.000	0.000	0.000
13	A	143	TRP	0	-0.037	-0.053	19.771	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	144	GLY	0	-0.004	0.011	18.312	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	145	LEU	0	-0.004	0.002	11.867	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	146	ALA	0	-0.036	0.025	12.483	0.043	0.043	0.000	0.000	0.000	0.000
17	A	147	PHE	0	-0.032	-0.018	6.956	-0.126	-0.126	0.000	0.000	0.000	0.000
18	A	148	LEU	0	0.022	0.007	7.371	0.166	0.166	0.000	0.000	0.000	0.000
19	A	149	ASP	-1	-0.763	-0.885	3.107	-4.110	-2.627	0.133	-0.911	-0.706	-0.008
20	A	150	VAL	0	0.037	0.013	5.363	0.433	0.483	-0.001	0.000	-0.048	0.000
21	A	151	SER	0	-0.050	-0.010	4.954	0.449	0.449	0.000	0.000	0.000	0.000
22	A	152	THR	0	-0.080	-0.042	3.201	0.285	0.678	0.013	-0.104	-0.301	0.000
23	A	153	GLY	0	0.050	0.019	5.844	0.126	0.126	0.000	0.000	0.000	0.000
24	A	154	GLU	-1	-0.919	-0.913	3.797	-0.597	-0.145	0.014	-0.152	-0.314	-0.001
25	A	155	PHE	0	0.027	-0.005	6.527	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.925	0.986	5.920	0.786	0.786	0.000	0.000	0.000	0.000
27	A	157	GLY	0	0.067	0.022	10.144	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	158	THR	0	-0.089	-0.069	12.648	0.077	0.077	0.000	0.000	0.000	0.000
29	A	159	VAL	0	0.040	0.043	15.487	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	160	LEU	0	-0.071	-0.010	15.707	0.032	0.032	0.000	0.000	0.000	0.000
31	A	161	LYS	1	1.035	1.008	19.931	0.171	0.171	0.000	0.000	0.000	0.000
32	A	162	SER	0	0.004	-0.001	21.658	0.006	0.006	0.000	0.000	0.000	0.000
33	A	163	LYS	1	0.928	0.974	21.293	0.240	0.240	0.000	0.000	0.000	0.000
34	A	164	SER	0	0.003	-0.012	20.696	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	165	ALA	0	0.090	0.039	19.000	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	166	LEU	0	-0.008	0.000	16.295	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	167	TYR	0	0.011	-0.014	15.588	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	168	ASP	-1	-0.804	-0.901	15.468	-0.413	-0.413	0.000	0.000	0.000	0.000
39	A	169	GLU	-1	-0.887	-0.953	12.618	-0.472	-0.472	0.000	0.000	0.000	0.000
40	A	170	LEU	0	-0.077	-0.051	10.964	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	171	PHE	0	0.016	0.014	11.098	-0.212	-0.212	0.000	0.000	0.000	0.000
42	A	172	ARG	1	0.880	0.956	9.814	0.200	0.200	0.000	0.000	0.000	0.000
43	A	173	HIS	0	-0.043	-0.030	6.388	-0.439	-0.439	0.000	0.000	0.000	0.000
44	A	174	ARG	1	0.914	0.980	6.337	0.618	0.618	0.000	0.000	0.000	0.000
45	A	175	PRO	0	0.005	0.019	7.547	-0.413	-0.413	0.000	0.000	0.000	0.000
46	A	176	ALA	0	-0.025	-0.015	8.540	0.263	0.263	0.000	0.000	0.000	0.000
47	A	177	GLU	-1	-0.898	-0.951	10.547	-0.520	-0.520	0.000	0.000	0.000	0.000
48	A	178	VAL	0	-0.008	-0.011	11.912	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	179	LEU	0	-0.001	0.003	14.271	0.072	0.072	0.000	0.000	0.000	0.000
50	A	180	LEU	0	-0.013	-0.010	16.830	0.005	0.005	0.000	0.000	0.000	0.000
51	A	181	ALA	0	-0.002	0.006	19.797	0.019	0.019	0.000	0.000	0.000	0.000
52	A	182	PRO	0	0.020	-0.008	22.341	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	183	GLU	-1	-0.622	-0.787	25.562	-0.238	-0.238	0.000	0.000	0.000	0.000
54	A	184	LEU	0	-0.060	-0.036	21.312	0.006	0.006	0.000	0.000	0.000	0.000
55	A	185	LEU	0	-0.038	-0.001	22.164	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	186	GLU	-1	-0.930	-0.952	25.603	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	187	ASN	0	-0.022	-0.015	27.514	0.008	0.008	0.000	0.000	0.000	0.000
58	A	188	GLY	0	0.062	0.027	28.326	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	189	ALA	0	-0.027	-0.007	29.625	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	190	PHE	0	-0.019	-0.029	20.979	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	191	LEU	0	0.023	0.011	23.665	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	192	ASP	-1	-0.877	-0.962	24.319	-0.282	-0.282	0.000	0.000	0.000	0.000
63	A	193	GLU	-1	-0.902	-0.942	24.573	-0.290	-0.290	0.000	0.000	0.000	0.000
64	A	194	PHE	0	0.008	-0.014	16.348	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	195	ARG	1	0.917	0.965	20.587	0.275	0.275	0.000	0.000	0.000	0.000
66	A	196	LYS	1	0.866	0.953	22.589	0.266	0.266	0.000	0.000	0.000	0.000
67	A	197	ARG	1	0.944	0.982	19.420	0.370	0.370	0.000	0.000	0.000	0.000
68	A	198	PHE	0	-0.067	-0.037	18.025	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	199	PRO	0	0.011	0.025	13.923	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	200	VAL	0	0.004	-0.004	14.390	0.098	0.098	0.000	0.000	0.000	0.000
71	A	201	MET	0	-0.054	-0.018	15.402	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	202	LEU	0	-0.036	-0.010	16.806	0.031	0.031	0.000	0.000	0.000	0.000
73	A	203	SER	0	0.008	0.008	17.785	0.066	0.066	0.000	0.000	0.000	0.000
74	A	204	GLU	-1	-0.936	-0.969	19.378	-0.278	-0.278	0.000	0.000	0.000	0.000
75	A	205	ALA	0	-0.022	-0.031	19.357	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	206	PRO	0	0.009	0.022	21.342	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	207	PHE	0	0.012	0.003	18.370	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	208	GLU	-1	-0.910	-0.966	22.119	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	209	PRO	0	-0.087	-0.048	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	210	GLU	-1	-0.841	-0.923	18.716	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	211	GLY	0	0.053	0.042	20.846	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	212	GLU	-1	-0.976	-0.993	21.897	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	213	GLY	0	0.035	0.005	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	214	PRO	0	0.020	-0.003	21.518	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	215	LEU	0	0.084	0.045	22.150	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	216	ALA	0	0.007	0.008	21.829	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	217	LEU	0	0.000	0.005	17.242	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	218	ARG	1	0.803	0.925	18.092	0.100	0.100	0.000	0.000	0.000	0.000
89	A	219	ARG	1	0.811	0.894	19.532	0.213	0.213	0.000	0.000	0.000	0.000
90	A	220	ALA	0	0.044	0.020	16.170	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	221	ARG	1	0.855	0.914	14.880	0.139	0.139	0.000	0.000	0.000	0.000
92	A	222	GLY	0	0.038	-0.009	15.400	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	223	ALA	0	0.017	0.009	16.886	0.004	0.004	0.000	0.000	0.000	0.000
94	A	224	LEU	0	-0.005	0.002	10.581	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	225	LEU	0	0.016	0.025	14.232	0.003	0.003	0.000	0.000	0.000	0.000
96	A	226	ALA	0	0.059	0.030	15.520	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	227	TYR	0	0.008	0.017	14.421	0.045	0.045	0.000	0.000	0.000	0.000
98	A	228	ALA	0	-0.008	0.006	12.390	0.003	0.003	0.000	0.000	0.000	0.000
99	A	229	GLN	0	-0.018	-0.026	14.377	0.033	0.033	0.000	0.000	0.000	0.000
100	A	230	ARG	1	0.921	0.978	17.311	0.308	0.308	0.000	0.000	0.000	0.000
101	A	231	THR	0	-0.076	-0.068	15.239	0.001	0.001	0.000	0.000	0.000	0.000
102	A	232	GLN	0	-0.071	-0.029	13.899	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	233	GLY	0	-0.073	-0.026	16.488	0.040	0.040	0.000	0.000	0.000	0.000
104	A	234	GLY	0	0.022	0.003	18.788	0.027	0.027	0.000	0.000	0.000	0.000
105	A	235	ALA	0	-0.009	-0.006	17.946	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	236	LEU	0	0.013	0.008	12.960	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	237	SER	0	0.009	0.017	12.612	0.048	0.048	0.000	0.000	0.000	0.000
108	A	238	LEU	0	-0.010	-0.020	11.078	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	239	GLN	0	-0.059	-0.021	7.506	0.020	0.020	0.000	0.000	0.000	0.000
110	A	240	PRO	0	0.000	-0.023	12.031	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	241	PHE	0	0.028	0.021	12.643	0.025	0.025	0.000	0.000	0.000	0.000
112	A	242	ARG	1	0.940	0.966	9.174	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	243	PHE	0	0.030	0.015	12.753	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	244	TYR	0	-0.051	-0.038	10.653	0.032	0.032	0.000	0.000	0.000	0.000
115	A	245	ASP	-1	-0.823	-0.914	14.615	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	246	PRO	0	-0.032	-0.008	14.869	0.036	0.036	0.000	0.000	0.000	0.000
117	A	247	GLY	0	-0.052	-0.037	16.484	0.013	0.013	0.000	0.000	0.000	0.000
118	A	248	ALA	0	0.007	0.011	18.912	0.013	0.013	0.000	0.000	0.000	0.000
119	A	249	PHE	0	-0.106	-0.067	15.336	0.038	0.038	0.000	0.000	0.000	0.000
120	A	250	MET	0	0.028	0.037	17.842	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	251	ARG	1	0.903	0.963	17.572	0.069	0.069	0.000	0.000	0.000	0.000
122	A	252	LEU	0	-0.009	-0.051	14.479	0.023	0.023	0.000	0.000	0.000	0.000
123	A	253	PRO	0	0.015	0.029	16.108	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	254	GLU	-1	-0.835	-0.921	15.866	-0.434	-0.434	0.000	0.000	0.000	0.000
125	A	255	ALA	0	0.038	0.005	16.947	0.000	0.000	0.000	0.000	0.000	0.000
126	A	256	THR	0	0.026	0.017	18.606	0.009	0.009	0.000	0.000	0.000	0.000
127	A	257	LEU	0	0.007	-0.002	12.281	0.023	0.023	0.000	0.000	0.000	0.000
128	A	258	ARG	1	0.862	0.933	16.056	0.435	0.435	0.000	0.000	0.000	0.000
129	A	259	ALA	0	-0.006	0.000	17.686	0.025	0.025	0.000	0.000	0.000	0.000
130	A	260	LEU	0	-0.094	-0.072	18.334	0.023	0.023	0.000	0.000	0.000	0.000
131	A	261	GLU	-1	-0.867	-0.932	17.341	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	262	VAL	0	0.024	0.007	12.058	0.041	0.041	0.000	0.000	0.000	0.000
133	A	263	PHE	0	-0.052	-0.034	8.820	0.062	0.062	0.000	0.000	0.000	0.000
134	A	264	GLU	-1	-0.914	-0.963	11.809	-0.677	-0.677	0.000	0.000	0.000	0.000
135	A	265	PRO	0	-0.019	0.002	14.084	0.039	0.039	0.000	0.000	0.000	0.000
136	A	266	LEU	0	-0.044	-0.007	17.664	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	267	ARG	1	0.973	0.971	20.739	0.093	0.093	0.000	0.000	0.000	0.000
138	A	268	GLY	0	-0.027	-0.005	21.723	0.022	0.022	0.000	0.000	0.000	0.000
139	A	269	GLN	0	-0.054	-0.039	18.785	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	270	ASP	-1	-0.842	-0.912	17.108	0.037	0.037	0.000	0.000	0.000	0.000
141	A	271	THR	0	0.023	0.016	13.134	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	272	LEU	0	-0.031	-0.001	14.962	0.046	0.046	0.000	0.000	0.000	0.000
143	A	273	PHE	0	-0.001	-0.017	7.705	0.075	0.075	0.000	0.000	0.000	0.000
144	A	274	SER	0	0.021	0.010	12.620	0.107	0.107	0.000	0.000	0.000	0.000
145	A	275	VAL	0	0.039	0.022	14.032	0.061	0.061	0.000	0.000	0.000	0.000
146	A	276	LEU	0	-0.021	-0.025	14.125	0.020	0.020	0.000	0.000	0.000	0.000
147	A	277	ASP	-1	-0.982	-0.979	11.084	0.928	0.928	0.000	0.000	0.000	0.000
148	A	278	GLU	-1	-0.860	-0.899	13.027	0.384	0.384	0.000	0.000	0.000	0.000
149	A	279	THR	0	-0.144	-0.105	9.912	0.159	0.159	0.000	0.000	0.000	0.000
150	A	280	ARG	1	0.952	0.962	12.839	-0.603	-0.603	0.000	0.000	0.000	0.000
151	A	281	THR	0	-0.035	-0.002	11.606	0.084	0.084	0.000	0.000	0.000	0.000
152	A	282	ALA	0	0.012	-0.004	6.564	0.226	0.226	0.000	0.000	0.000	0.000
153	A	283	PRO	0	-0.044	-0.048	6.529	1.483	1.483	0.000	0.000	0.000	0.000
154	A	284	GLY	0	0.114	0.039	7.565	0.484	0.484	0.000	0.000	0.000	0.000
155	A	285	ARG	1	0.929	0.977	5.353	-1.374	-1.374	0.000	0.000	0.000	0.000
156	A	286	ARG	1	0.925	0.965	2.028	-12.049	-11.919	6.249	-2.614	-3.765	0.022
157	A	287	LEU	0	-0.047	0.013	4.915	-1.289	-1.254	-0.001	-0.015	-0.019	0.000
158	A	288	LEU	0	0.031	0.006	7.909	-0.475	-0.475	0.000	0.000	0.000	0.000
159	A	289	GLN	0	0.049	0.016	3.623	-1.013	-0.744	0.007	-0.091	-0.185	-0.001
160	A	290	SER	0	-0.114	-0.070	6.713	-0.804	-0.804	0.000	0.000	0.000	0.000
161	A	291	TRP	0	0.063	0.007	7.736	-0.304	-0.304	0.000	0.000	0.000	0.000
162	A	292	LEU	0	-0.014	0.008	9.741	-0.137	-0.137	0.000	0.000	0.000	0.000
163	A	293	ARG	1	0.839	0.946	5.397	0.515	0.515	0.000	0.000	0.000	0.000
164	A	294	HIS	0	-0.114	-0.055	9.575	-0.197	-0.197	0.000	0.000	0.000	0.000
165	A	295	PRO	0	0.071	0.043	12.716	0.092	0.092	0.000	0.000	0.000	0.000
166	A	296	LEU	0	-0.031	-0.025	15.830	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	297	LEU	0	-0.001	0.030	18.659	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	298	ASP	-1	-0.871	-0.930	22.218	0.095	0.095	0.000	0.000	0.000	0.000
169	A	299	ARG	1	0.876	0.887	23.295	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	300	GLY	0	-0.015	-0.002	25.101	0.015	0.015	0.000	0.000	0.000	0.000
171	A	301	PRO	0	0.015	0.001	19.938	0.018	0.018	0.000	0.000	0.000	0.000
172	A	302	LEU	0	0.029	0.034	19.795	0.036	0.036	0.000	0.000	0.000	0.000
173	A	303	GLU	-1	-0.819	-0.896	21.898	0.184	0.184	0.000	0.000	0.000	0.000
174	A	304	ALA	0	0.049	0.035	21.807	0.016	0.016	0.000	0.000	0.000	0.000
175	A	305	ARG	1	0.881	0.949	14.742	-0.407	-0.407	0.000	0.000	0.000	0.000
176	A	306	LEU	0	0.000	-0.001	20.756	0.023	0.023	0.000	0.000	0.000	0.000
177	A	307	ASP	-1	-0.894	-0.964	23.242	0.206	0.206	0.000	0.000	0.000	0.000
178	A	308	ARG	1	0.891	0.951	20.076	-0.418	-0.418	0.000	0.000	0.000	0.000
179	A	309	VAL	0	-0.036	-0.009	19.508	0.004	0.004	0.000	0.000	0.000	0.000
180	A	310	GLU	-1	-0.893	-0.970	22.245	0.184	0.184	0.000	0.000	0.000	0.000
181	A	311	GLY	0	0.024	0.014	25.182	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	312	PHE	0	-0.029	-0.024	22.628	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	313	VAL	0	0.009	0.008	24.385	0.000	0.000	0.000	0.000	0.000	0.000
184	A	314	ARG	1	0.889	0.957	26.732	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	315	GLU	-1	-0.868	-0.923	28.147	0.199	0.199	0.000	0.000	0.000	0.000
186	A	316	GLY	0	0.013	0.002	28.012	0.018	0.018	0.000	0.000	0.000	0.000
187	A	317	ALA	0	0.036	0.009	27.590	0.019	0.019	0.000	0.000	0.000	0.000
188	A	318	LEU	0	0.024	0.019	26.172	0.014	0.014	0.000	0.000	0.000	0.000
189	A	319	ARG	1	0.786	0.861	21.977	-0.291	-0.291	0.000	0.000	0.000	0.000
190	A	320	GLU	-1	-0.899	-0.934	23.458	0.293	0.293	0.000	0.000	0.000	0.000
191	A	321	GLY	0	-0.005	-0.006	24.862	0.012	0.012	0.000	0.000	0.000	0.000
192	A	322	VAL	0	0.057	0.024	19.895	0.015	0.015	0.000	0.000	0.000	0.000
193	A	323	ARG	1	0.896	0.980	17.465	-0.471	-0.471	0.000	0.000	0.000	0.000
194	A	324	ARG	1	0.822	0.886	20.125	-0.247	-0.247	0.000	0.000	0.000	0.000
195	A	325	LEU	0	-0.057	-0.024	22.123	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	326	LEU	0	-0.052	-0.011	16.565	0.009	0.009	0.000	0.000	0.000	0.000
197	A	327	TYR	0	-0.046	0.001	16.902	0.049	0.049	0.000	0.000	0.000	0.000
198	A	340	GLU	-1	-0.921	-0.969	14.708	0.263	0.263	0.000	0.000	0.000	0.000
199	A	341	LEU	0	-0.006	-0.016	11.947	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	342	GLY	0	-0.035	0.002	16.171	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	343	ARG	1	0.950	0.956	15.376	0.068	0.068	0.000	0.000	0.000	0.000
202	A	344	ALA	0	-0.013	0.010	16.732	0.006	0.006	0.000	0.000	0.000	0.000
203	A	345	SER	0	-0.019	-0.008	17.665	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	346	PRO	0	0.047	0.014	19.890	0.025	0.025	0.000	0.000	0.000	0.000
205	A	347	LYS	1	0.980	0.975	19.454	-0.177	-0.177	0.000	0.000	0.000	0.000
206	A	348	ASP	-1	-0.866	-0.927	15.292	0.343	0.343	0.000	0.000	0.000	0.000
207	A	349	LEU	0	-0.020	-0.013	17.894	0.042	0.042	0.000	0.000	0.000	0.000
208	A	350	GLY	0	-0.028	-0.005	20.568	0.006	0.006	0.000	0.000	0.000	0.000
209	A	351	ALA	0	-0.062	-0.015	17.470	0.003	0.003	0.000	0.000	0.000	0.000
210	A	352	LEU	0	-0.025	-0.003	17.647	0.012	0.012	0.000	0.000	0.000	0.000
211	A	518	ARG	1	0.972	0.961	9.950	-0.542	-0.542	0.000	0.000	0.000	0.000
212	A	519	GLU	-1	-0.909	-1.007	13.345	0.480	0.480	0.000	0.000	0.000	0.000
213	A	520	ALA	0	0.100	0.059	14.938	0.067	0.067	0.000	0.000	0.000	0.000
214	A	521	ALA	0	0.047	0.014	12.205	0.041	0.041	0.000	0.000	0.000	0.000
215	A	522	ARG	1	0.891	0.998	10.483	-0.572	-0.572	0.000	0.000	0.000	0.000
216	A	523	ILE	0	0.063	0.041	12.178	0.049	0.049	0.000	0.000	0.000	0.000
217	A	524	LEU	0	-0.016	-0.006	14.526	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	525	ALA	0	0.013	0.009	10.064	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	526	GLU	-1	-0.872	-0.958	12.234	0.706	0.706	0.000	0.000	0.000	0.000
220	A	527	LEU	0	-0.018	-0.024	13.897	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	528	ASP	-1	-0.788	-0.882	12.784	1.178	1.178	0.000	0.000	0.000	0.000
222	A	529	VAL	0	-0.005	0.000	11.284	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	530	TYR	0	-0.045	-0.022	14.511	-0.118	-0.118	0.000	0.000	0.000	0.000
224	A	531	ALA	0	0.006	0.007	17.888	-0.078	-0.078	0.000	0.000	0.000	0.000
225	A	532	ALA	0	-0.009	-0.002	14.971	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	533	LEU	0	0.038	0.007	14.986	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	534	ALA	0	0.037	0.026	18.108	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	535	GLU	-1	-0.895	-0.907	20.120	0.291	0.291	0.000	0.000	0.000	0.000
229	A	536	VAL	0	0.050	0.031	17.405	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	537	ALA	0	-0.053	-0.032	20.761	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	538	VAL	0	-0.009	0.015	23.333	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	539	ARG	1	0.892	0.943	21.794	-0.299	-0.299	0.000	0.000	0.000	0.000
233	A	540	TYR	0	-0.054	-0.072	19.807	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	541	GLY	0	0.010	0.028	24.848	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	542	TYR	0	-0.040	-0.015	20.173	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	543	VAL	0	0.013	0.004	25.725	0.005	0.005	0.000	0.000	0.000	0.000
237	A	544	ARG	1	0.830	0.931	25.460	-0.202	-0.202	0.000	0.000	0.000	0.000
238	A	545	PRO	0	-0.027	0.003	23.792	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	546	ARG	1	0.900	0.965	26.545	-0.145	-0.145	0.000	0.000	0.000	0.000
240	A	547	PHE	0	0.086	0.033	22.671	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	548	GLY	0	-0.056	-0.048	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	549	ASP	-1	-0.865	-0.917	30.660	0.035	0.035	0.000	0.000	0.000	0.000
243	A	550	ARG	1	0.959	0.979	33.098	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	551	LEU	0	-0.012	-0.007	29.041	0.007	0.007	0.000	0.000	0.000	0.000
245	A	552	GLN	0	-0.021	-0.017	31.841	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	553	ILE	0	-0.034	-0.006	28.128	0.010	0.010	0.000	0.000	0.000	0.000
247	A	554	ARG	1	0.941	1.002	31.719	-0.083	-0.083	0.000	0.000	0.000	0.000
248	A	555	ALA	0	0.088	0.005	32.710	0.008	0.008	0.000	0.000	0.000	0.000
249	A	556	GLY	0	-0.018	-0.011	29.298	0.010	0.010	0.000	0.000	0.000	0.000
250	A	557	ARG	1	0.830	0.934	26.386	-0.124	-0.124	0.000	0.000	0.000	0.000
251	A	558	HIS	0	0.042	0.007	22.756	0.014	0.014	0.000	0.000	0.000	0.000
252	A	559	PRO	0	-0.014	0.005	20.674	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	560	VAL	0	0.018	0.009	19.154	0.013	0.013	0.000	0.000	0.000	0.000
254	A	561	VAL	0	-0.001	-0.015	21.378	0.002	0.002	0.000	0.000	0.000	0.000
255	A	562	GLU	-1	-0.859	-0.939	24.759	0.118	0.118	0.000	0.000	0.000	0.000
256	A	563	ARG	1	0.823	0.935	21.631	-0.122	-0.122	0.000	0.000	0.000	0.000
257	A	564	ARG	1	0.864	0.923	21.653	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	565	THR	0	-0.010	-0.003	26.729	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	566	GLU	-1	-0.946	-0.952	30.075	0.049	0.049	0.000	0.000	0.000	0.000
260	A	567	PHE	0	-0.018	0.009	28.832	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	568	VAL	0	-0.018	0.001	31.832	0.006	0.006	0.000	0.000	0.000	0.000
262	A	569	PRO	0	0.006	0.026	32.082	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	570	ASN	0	-0.019	-0.024	32.688	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	571	ASP	-1	-0.802	-0.872	33.437	0.060	0.060	0.000	0.000	0.000	0.000
265	A	572	LEU	0	-0.050	-0.033	31.337	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	573	GLU	-1	-0.892	-0.939	34.031	0.047	0.047	0.000	0.000	0.000	0.000
267	A	574	MET	0	-0.098	-0.027	31.754	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	575	ALA	0	0.000	-0.013	34.422	0.006	0.006	0.000	0.000	0.000	0.000
269	A	576	HIS	1	0.838	0.933	32.682	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	577	GLU	-1	-0.830	-0.917	34.877	0.011	0.011	0.000	0.000	0.000	0.000
271	A	578	LEU	0	-0.014	0.014	35.025	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	579	VAL	0	-0.026	-0.037	35.176	0.002	0.002	0.000	0.000	0.000	0.000
273	A	580	LEU	0	0.022	0.019	35.726	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	581	ILE	0	0.015	0.012	34.189	0.004	0.004	0.000	0.000	0.000	0.000
275	A	582	THR	0	0.030	-0.010	37.385	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	583	GLY	0	0.037	0.016	39.473	0.003	0.003	0.000	0.000	0.000	0.000
277	A	584	PRO	0	-0.051	-0.014	40.564	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	585	ASN	0	0.052	0.023	35.390	0.000	0.000	0.000	0.000	0.000	0.000
279	A	586	MET	0	0.015	-0.008	34.929	0.002	0.002	0.000	0.000	0.000	0.000
280	A	587	ALA	0	-0.001	-0.004	35.070	0.002	0.002	0.000	0.000	0.000	0.000
281	A	588	GLY	0	0.076	0.042	32.574	0.005	0.005	0.000	0.000	0.000	0.000
282	A	589	LYS	1	0.813	0.935	31.827	0.028	0.028	0.000	0.000	0.000	0.000
283	A	590	SER	0	0.060	0.019	28.736	0.002	0.002	0.000	0.000	0.000	0.000
284	A	591	THR	0	-0.026	-0.024	26.774	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	592	PHE	0	0.011	0.012	27.542	0.008	0.008	0.000	0.000	0.000	0.000
286	A	593	LEU	0	0.029	0.037	28.032	0.005	0.005	0.000	0.000	0.000	0.000
287	A	594	ARG	1	0.939	0.974	23.395	0.077	0.077	0.000	0.000	0.000	0.000
288	A	595	GLN	0	-0.007	-0.006	24.004	0.015	0.015	0.000	0.000	0.000	0.000
289	A	596	THR	0	0.015	-0.005	25.304	0.017	0.017	0.000	0.000	0.000	0.000
290	A	597	ALA	0	-0.004	0.008	22.229	0.010	0.010	0.000	0.000	0.000	0.000
291	A	598	LEU	0	-0.029	-0.011	18.742	0.015	0.015	0.000	0.000	0.000	0.000
292	A	599	ILE	0	0.053	0.037	20.421	0.026	0.026	0.000	0.000	0.000	0.000
293	A	600	ALA	0	0.061	0.016	22.195	0.021	0.021	0.000	0.000	0.000	0.000
294	A	601	LEU	0	-0.017	-0.013	15.345	0.016	0.016	0.000	0.000	0.000	0.000
295	A	602	LEU	0	-0.022	-0.039	16.889	0.036	0.036	0.000	0.000	0.000	0.000
296	A	603	ALA	0	0.037	0.024	18.696	0.044	0.044	0.000	0.000	0.000	0.000
297	A	604	GLN	0	-0.050	-0.070	19.059	0.031	0.031	0.000	0.000	0.000	0.000
298	A	605	VAL	0	-0.039	-0.002	13.270	0.018	0.018	0.000	0.000	0.000	0.000
299	A	606	GLY	0	-0.019	-0.017	15.643	0.086	0.086	0.000	0.000	0.000	0.000
300	A	607	SER	0	-0.037	-0.028	17.279	0.045	0.045	0.000	0.000	0.000	0.000
301	A	608	PHE	0	-0.012	0.005	19.128	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	609	VAL	0	0.038	0.020	21.456	0.015	0.015	0.000	0.000	0.000	0.000
303	A	610	PRO	0	-0.026	-0.058	22.627	0.002	0.002	0.000	0.000	0.000	0.000
304	A	611	ALA	0	0.009	-0.020	25.593	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	612	GLU	-1	-0.908	-0.924	29.031	0.084	0.084	0.000	0.000	0.000	0.000
306	A	613	GLU	-1	-0.957	-1.006	31.686	0.095	0.095	0.000	0.000	0.000	0.000
307	A	614	ALA	0	-0.005	-0.035	28.188	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	615	HIS	0	-0.031	0.010	29.362	0.016	0.016	0.000	0.000	0.000	0.000
309	A	616	LEU	0	0.034	0.040	24.431	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	617	PRO	0	0.003	0.001	27.788	0.009	0.009	0.000	0.000	0.000	0.000
311	A	618	LEU	0	-0.027	-0.009	23.703	0.008	0.008	0.000	0.000	0.000	0.000
312	A	619	PHE	0	-0.012	0.003	23.377	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	620	ASP	-1	-0.729	-0.847	23.031	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	621	GLY	0	-0.002	0.001	21.384	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	622	ILE	0	0.005	0.009	20.017	0.013	0.013	0.000	0.000	0.000	0.000
316	A	623	TYR	0	0.016	0.016	21.238	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	624	THR	0	-0.026	-0.023	22.278	0.011	0.011	0.000	0.000	0.000	0.000
318	A	625	ARG	1	0.887	0.939	24.749	0.112	0.112	0.000	0.000	0.000	0.000
319	A	626	ILE	0	-0.074	-0.040	24.356	0.013	0.013	0.000	0.000	0.000	0.000
320	A	627	GLY	0	0.001	0.008	26.296	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	628	ALA	0	0.074	0.036	25.826	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	629	SER	0	-0.033	-0.020	27.816	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	630	ASP	-1	-0.935	-0.962	29.109	-0.138	-0.138	0.000	0.000	0.000	0.000
324	A	631	ASP	-1	-0.923	-0.972	32.360	-0.107	-0.107	0.000	0.000	0.000	0.000
325	A	632	LEU	0	-0.046	-0.010	26.543	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	633	ALA	0	-0.009	-0.009	31.056	0.001	0.001	0.000	0.000	0.000	0.000
327	A	634	GLY	0	-0.019	-0.008	32.805	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	635	GLY	0	-0.039	-0.007	32.075	0.001	0.001	0.000	0.000	0.000	0.000
329	A	636	LYS	1	0.934	0.971	28.342	0.203	0.203	0.000	0.000	0.000	0.000
330	A	637	SER	0	0.059	0.015	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	638	THR	0	0.092	0.048	31.449	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	639	PHE	0	-0.019	0.006	32.104	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	640	MET	0	-0.019	-0.008	32.283	0.000	0.000	0.000	0.000	0.000	0.000
334	A	641	VAL	0	0.031	0.008	27.577	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	642	GLU	-1	-0.798	-0.922	29.585	-0.109	-0.109	0.000	0.000	0.000	0.000
336	A	643	MET	0	-0.053	-0.020	30.633	0.007	0.007	0.000	0.000	0.000	0.000
337	A	644	GLU	-1	-0.929	-0.972	28.871	-0.166	-0.166	0.000	0.000	0.000	0.000
338	A	645	GLU	-1	-0.860	-0.925	25.698	-0.154	-0.154	0.000	0.000	0.000	0.000
339	A	646	VAL	0	0.047	-0.032	27.894	0.004	0.004	0.000	0.000	0.000	0.000
340	A	647	ALA	0	-0.045	-0.008	30.502	0.007	0.007	0.000	0.000	0.000	0.000
341	A	648	LEU	0	0.004	-0.004	24.199	0.006	0.006	0.000	0.000	0.000	0.000
342	A	649	ILE	0	0.047	0.068	27.126	0.008	0.008	0.000	0.000	0.000	0.000
343	A	650	LEU	0	-0.013	-0.002	28.211	0.010	0.010	0.000	0.000	0.000	0.000
344	A	651	LYS	1	0.846	0.911	29.332	0.115	0.115	0.000	0.000	0.000	0.000
345	A	652	GLU	-1	-0.964	-0.968	23.429	-0.155	-0.155	0.000	0.000	0.000	0.000
346	A	653	ALA	0	-0.044	-0.006	27.484	0.009	0.009	0.000	0.000	0.000	0.000
347	A	654	THR	0	-0.003	0.000	27.733	0.003	0.003	0.000	0.000	0.000	0.000
348	A	655	GLU	-1	-0.867	-0.937	30.490	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	656	ASN	0	-0.035	-0.046	28.200	0.013	0.013	0.000	0.000	0.000	0.000
350	A	657	SER	0	-0.070	-0.032	26.233	0.000	0.000	0.000	0.000	0.000	0.000
351	A	658	LEU	0	-0.048	-0.007	24.564	0.005	0.005	0.000	0.000	0.000	0.000
352	A	659	VAL	0	-0.006	-0.024	25.810	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	660	LEU	0	-0.028	-0.006	24.361	0.010	0.010	0.000	0.000	0.000	0.000
354	A	661	LEU	0	-0.027	-0.015	28.165	-0.013	-0.013	0.000	0.000	0.000	0.000
355	A	662	ASP	-1	-0.881	-0.962	30.102	-0.059	-0.059	0.000	0.000	0.000	0.000
356	A	663	GLU	-1	-0.899	-0.948	32.060	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	664	VAL	0	-0.017	-0.008	32.355	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	665	GLY	0	-0.013	0.002	34.583	0.005	0.005	0.000	0.000	0.000	0.000
359	A	666	ARG	1	0.877	0.957	30.995	0.090	0.090	0.000	0.000	0.000	0.000
360	A	667	GLY	0	-0.010	-0.020	37.846	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	668	THR	0	0.001	-0.009	38.797	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	669	SER	0	-0.032	-0.009	41.702	0.003	0.003	0.000	0.000	0.000	0.000
363	A	670	SER	0	0.008	-0.033	44.991	0.000	0.000	0.000	0.000	0.000	0.000
364	A	671	LEU	0	0.018	0.022	45.747	0.000	0.000	0.000	0.000	0.000	0.000
365	A	672	ASP	-1	-0.813	-0.909	43.390	-0.058	-0.058	0.000	0.000	0.000	0.000
366	A	673	GLY	0	0.074	0.042	41.572	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	674	VAL	0	-0.001	-0.023	41.908	0.000	0.000	0.000	0.000	0.000	0.000
368	A	675	ALA	0	-0.075	-0.010	44.111	0.002	0.002	0.000	0.000	0.000	0.000
369	A	676	ILE	0	-0.018	-0.020	38.101	0.001	0.001	0.000	0.000	0.000	0.000
370	A	677	ALA	0	0.010	0.003	38.721	0.000	0.000	0.000	0.000	0.000	0.000
371	A	678	THR	0	0.017	-0.016	39.432	0.002	0.002	0.000	0.000	0.000	0.000
372	A	679	ALA	0	0.018	0.028	40.574	0.002	0.002	0.000	0.000	0.000	0.000
373	A	680	VAL	0	-0.005	-0.005	34.562	0.001	0.001	0.000	0.000	0.000	0.000
374	A	681	ALA	0	0.041	0.018	36.769	0.001	0.001	0.000	0.000	0.000	0.000
375	A	682	GLU	-1	-0.882	-0.937	38.035	-0.031	-0.031	0.000	0.000	0.000	0.000
376	A	683	ALA	0	-0.012	-0.004	36.762	0.002	0.002	0.000	0.000	0.000	0.000
377	A	684	LEU	0	-0.013	-0.015	31.620	0.000	0.000	0.000	0.000	0.000	0.000
378	A	685	HIS	0	-0.017	-0.003	35.509	0.008	0.008	0.000	0.000	0.000	0.000
379	A	686	GLU	-1	-0.945	-0.967	38.283	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	687	ARG	1	0.769	0.888	32.006	0.054	0.054	0.000	0.000	0.000	0.000
381	A	688	ARG	1	0.913	0.956	34.965	0.007	0.007	0.000	0.000	0.000	0.000
382	A	689	ALA	0	0.046	0.033	30.587	0.006	0.006	0.000	0.000	0.000	0.000
383	A	690	TYR	0	-0.043	-0.030	29.608	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	691	THR	0	0.028	0.009	30.062	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	692	LEU	0	-0.013	-0.003	29.440	0.004	0.004	0.000	0.000	0.000	0.000
386	A	693	PHE	0	0.039	0.013	31.490	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	694	ALA	0	0.005	0.003	33.092	0.006	0.006	0.000	0.000	0.000	0.000
388	A	695	THR	0	0.021	0.010	34.874	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	696	HIS	0	0.030	-0.013	37.773	0.008	0.008	0.000	0.000	0.000	0.000
390	A	697	TYR	0	-0.061	-0.006	40.800	0.001	0.001	0.000	0.000	0.000	0.000
391	A	698	PHE	0	0.005	-0.013	42.825	0.001	0.001	0.000	0.000	0.000	0.000
392	A	699	GLU	-1	-0.827	-0.929	45.129	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	700	LEU	0	-0.016	-0.005	39.727	0.001	0.001	0.000	0.000	0.000	0.000
394	A	701	THR	0	-0.094	-0.081	43.501	0.003	0.003	0.000	0.000	0.000	0.000
395	A	702	ALA	0	-0.050	-0.022	44.326	0.003	0.003	0.000	0.000	0.000	0.000
396	A	703	LEU	0	0.014	0.009	43.489	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	704	GLY	0	-0.029	-0.019	46.563	0.000	0.000	0.000	0.000	0.000	0.000
398	A	705	LEU	0	0.032	0.039	42.221	0.000	0.000	0.000	0.000	0.000	0.000
399	A	706	PRO	0	-0.059	-0.043	44.077	0.002	0.002	0.000	0.000	0.000	0.000
400	A	707	ARG	1	0.815	0.884	38.990	0.012	0.012	0.000	0.000	0.000	0.000
401	A	708	LEU	0	0.014	0.040	39.966	0.000	0.000	0.000	0.000	0.000	0.000
402	A	709	LYS	1	0.905	0.943	38.148	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	710	ASN	0	-0.002	0.033	40.377	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	711	LEU	0	0.038	0.037	36.442	0.004	0.004	0.000	0.000	0.000	0.000
405	A	712	HIS	0	-0.077	-0.005	39.703	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	713	VAL	0	0.043	0.033	36.498	0.003	0.003	0.000	0.000	0.000	0.000
407	A	714	ALA	0	0.032	0.001	39.989	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	715	ALA	0	0.050	0.029	41.807	0.000	0.000	0.000	0.000	0.000	0.000
409	A	716	ARG	1	0.954	0.952	43.777	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	717	GLU	-1	-0.982	-0.955	46.876	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	718	GLU	-1	-0.937	-0.965	47.328	0.006	0.006	0.000	0.000	0.000	0.000
412	A	719	ALA	0	-0.028	-0.037	49.657	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	720	GLY	0	-0.013	0.018	47.958	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	721	GLY	0	0.048	0.007	48.147	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	722	LEU	0	-0.033	-0.057	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	723	VAL	0	-0.004	0.024	43.688	0.000	0.000	0.000	0.000	0.000	0.000
417	A	724	PHE	0	-0.028	-0.032	39.436	0.002	0.002	0.000	0.000	0.000	0.000
418	A	725	TYR	0	-0.005	-0.002	40.276	0.003	0.003	0.000	0.000	0.000	0.000
419	A	726	HIS	0	-0.028	0.022	34.365	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	727	GLN	0	0.020	-0.029	36.151	0.003	0.003	0.000	0.000	0.000	0.000
421	A	728	VAL	0	-0.028	-0.007	34.584	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	729	LEU	0	0.014	0.017	37.797	0.004	0.004	0.000	0.000	0.000	0.000
423	A	730	PRO	0	0.011	-0.013	41.114	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	731	GLY	0	0.004	0.008	42.457	0.000	0.000	0.000	0.000	0.000	0.000
425	A	732	PRO	0	-0.010	-0.008	43.595	0.000	0.000	0.000	0.000	0.000	0.000
426	A	733	ALA	0	0.024	0.003	43.832	0.002	0.002	0.000	0.000	0.000	0.000
427	A	734	SER	0	-0.009	0.000	45.499	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	735	LYS	1	0.964	0.987	49.121	0.009	0.009	0.000	0.000	0.000	0.000
429	A	736	SER	0	0.046	0.026	47.012	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	737	TYR	0	0.046	-0.008	44.555	0.001	0.001	0.000	0.000	0.000	0.000
431	A	738	GLY	0	0.030	0.029	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	739	VAL	0	0.062	0.011	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	740	GLU	-1	-0.855	-0.913	47.643	-0.019	-0.019	0.000	0.000	0.000	0.000
434	A	741	VAL	0	0.020	0.020	41.861	0.000	0.000	0.000	0.000	0.000	0.000
435	A	742	ALA	0	-0.011	-0.020	45.090	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	743	ALA	0	-0.027	-0.037	46.422	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	744	MET	0	-0.093	-0.049	43.485	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	745	ALA	0	-0.021	-0.001	43.669	0.000	0.000	0.000	0.000	0.000	0.000
439	A	746	GLY	0	-0.019	-0.010	44.920	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	747	LEU	0	-0.074	-0.013	47.281	0.000	0.000	0.000	0.000	0.000	0.000
441	A	748	PRO	0	0.042	0.025	49.933	0.002	0.002	0.000	0.000	0.000	0.000
442	A	749	LYS	1	1.021	0.995	53.604	0.016	0.016	0.000	0.000	0.000	0.000
443	A	750	GLU	-1	-0.860	-0.927	55.891	-0.025	-0.025	0.000	0.000	0.000	0.000
444	A	751	VAL	0	0.013	0.012	52.680	0.000	0.000	0.000	0.000	0.000	0.000
445	A	752	VAL	0	0.042	0.024	51.833	0.000	0.000	0.000	0.000	0.000	0.000
446	A	753	ALA	0	0.001	0.016	53.820	0.001	0.001	0.000	0.000	0.000	0.000
447	A	754	ARG	1	0.903	0.956	57.163	0.028	0.028	0.000	0.000	0.000	0.000
448	A	755	ALA	0	0.039	0.015	52.449	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	756	ARG	1	0.949	0.962	53.315	0.019	0.019	0.000	0.000	0.000	0.000
450	A	757	ALA	0	-0.051	-0.019	55.255	0.001	0.001	0.000	0.000	0.000	0.000
451	A	758	LEU	0	-0.029	-0.029	55.782	0.000	0.000	0.000	0.000	0.000	0.000
452	A	759	LEU	0	0.024	0.032	51.416	0.000	0.000	0.000	0.000	0.000	0.000
453	A	760	GLN	0	0.058	0.003	54.922	0.001	0.001	0.000	0.000	0.000	0.000
454	A	761	ALA	0	-0.071	-0.025	57.733	0.001	0.001	0.000	0.000	0.000	0.000
455	A	762	MET	0	-0.029	-0.024	53.267	0.000	0.000	0.000	0.000	0.000	0.000
456	A	763	ALA	0	-0.024	0.011	55.345	0.000	0.000	0.000	0.000	0.000	0.000
457	A	764	ALA	0	-0.057	-0.010	56.308	0.001	0.001	0.000	0.000	0.000	0.000
458	A	765	ARG	1	0.936	0.965	58.320	0.020	0.020	0.000	0.000	0.000	0.000

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