FMO DATABASE

FMODB ID: 526KZ

Calculation Name: 1R5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R5B

Chain ID: A

ChEMBL ID:

UniProt ID: O74718

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6893490.652344
FMO2-HF: Nuclear repulsion	6730356.409504
FMO2-HF: Total energy	-163134.242839
FMO2-MP2: Total energy	-163603.910787

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:215:THR)

Summations of interaction energy for fragment #1(A:215:THR)

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.
-7.384	-3.371	3.043	-3.412	-3.643	-0.016

Interaction energy analysis for fragmet #1(A:215:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.040

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	217	ASP	-1	-0.859	-0.892	3.811	-2.901	-1.208	-0.014	-0.952	-0.727	0.003
4	A	218	ALA	0	-0.083	-0.034	7.015	0.550	0.550	0.000	0.000	0.000	0.000
5	A	219	THR	0	-0.060	-0.065	9.261	0.149	0.149	0.000	0.000	0.000	0.000
6	A	220	ASP	-1	-0.825	-0.907	12.553	-0.952	-0.952	0.000	0.000	0.000	0.000
7	A	221	LEU	0	-0.031	0.013	14.250	0.126	0.126	0.000	0.000	0.000	0.000
8	A	222	GLN	0	-0.072	-0.048	16.690	0.138	0.138	0.000	0.000	0.000	0.000
9	A	223	ASN	0	-0.024	-0.032	15.227	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	224	GLU	-1	-0.786	-0.828	15.905	-0.338	-0.338	0.000	0.000	0.000	0.000
11	A	225	VAL	0	-0.059	-0.037	18.902	0.029	0.029	0.000	0.000	0.000	0.000
12	A	226	ASP	-1	-0.937	-0.966	22.639	-0.195	-0.195	0.000	0.000	0.000	0.000
13	A	227	GLN	0	0.059	0.022	26.015	0.011	0.011	0.000	0.000	0.000	0.000
14	A	228	GLU	-1	-0.869	-0.929	29.880	-0.173	-0.173	0.000	0.000	0.000	0.000
15	A	229	LEU	0	-0.011	-0.004	29.277	0.007	0.007	0.000	0.000	0.000	0.000
16	A	230	LEU	0	0.001	0.003	25.997	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	231	LYS	1	0.823	0.906	29.622	0.156	0.156	0.000	0.000	0.000	0.000
18	A	232	ASP	-1	-0.924	-0.961	32.519	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	233	MET	0	-0.022	0.013	28.811	0.001	0.001	0.000	0.000	0.000	0.000
20	A	234	TYR	0	-0.047	-0.026	24.522	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	235	GLY	0	-0.022	0.000	29.454	0.008	0.008	0.000	0.000	0.000	0.000
22	A	236	LYS	1	0.837	0.900	30.825	0.154	0.154	0.000	0.000	0.000	0.000
23	A	237	GLU	-1	-0.748	-0.838	28.371	-0.298	-0.298	0.000	0.000	0.000	0.000
24	A	238	HIS	0	-0.073	-0.037	31.577	0.024	0.024	0.000	0.000	0.000	0.000
25	A	239	VAL	0	0.022	0.016	32.586	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	240	ASN	0	-0.051	-0.015	35.151	0.014	0.014	0.000	0.000	0.000	0.000
27	A	241	ILE	0	-0.006	0.000	37.563	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	242	VAL	0	0.001	0.011	39.845	0.007	0.007	0.000	0.000	0.000	0.000
29	A	243	PHE	0	0.026	0.008	42.517	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	244	ILE	0	0.005	-0.006	44.231	0.005	0.005	0.000	0.000	0.000	0.000
31	A	245	GLY	0	0.082	0.043	47.261	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	246	HIS	0	0.023	0.022	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	247	VAL	0	0.011	-0.003	53.536	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	248	ASP	-1	-0.864	-0.935	55.691	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	249	ALA	0	-0.063	-0.026	52.100	0.001	0.001	0.000	0.000	0.000	0.000
36	A	250	GLY	0	0.017	0.002	52.332	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	251	LYS	1	0.935	0.954	48.844	0.088	0.088	0.000	0.000	0.000	0.000
38	A	252	SER	0	0.019	0.002	49.362	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	253	THR	0	-0.029	-0.023	51.782	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	254	LEU	0	0.008	0.012	45.069	0.000	0.000	0.000	0.000	0.000	0.000
41	A	255	GLY	0	0.034	0.019	46.710	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	256	GLY	0	0.026	0.010	47.791	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	257	ASN	0	0.012	-0.004	48.593	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	258	ILE	0	0.005	0.009	43.046	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	259	LEU	0	-0.021	-0.016	45.574	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	260	PHE	0	-0.038	-0.016	47.178	0.001	0.001	0.000	0.000	0.000	0.000
47	A	261	LEU	0	-0.011	-0.007	45.598	0.000	0.000	0.000	0.000	0.000	0.000
48	A	262	THR	0	-0.069	-0.032	41.417	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	263	GLY	0	-0.021	-0.001	44.128	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	264	MET	0	-0.056	-0.011	42.783	0.000	0.000	0.000	0.000	0.000	0.000
51	A	265	VAL	0	-0.044	-0.018	47.267	0.003	0.003	0.000	0.000	0.000	0.000
52	A	266	ASP	-1	-0.767	-0.877	50.951	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	267	LYS	1	0.877	0.914	53.639	0.063	0.063	0.000	0.000	0.000	0.000
54	A	268	ARG	1	0.942	0.966	55.680	0.060	0.060	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.045	-0.041	54.035	0.002	0.002	0.000	0.000	0.000	0.000
56	A	270	MET	0	0.015	0.014	52.278	0.000	0.000	0.000	0.000	0.000	0.000
57	A	271	GLU	-1	-0.754	-0.877	54.538	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	272	LYS	1	0.753	0.882	57.778	0.072	0.072	0.000	0.000	0.000	0.000
59	A	273	ILE	0	0.031	0.013	52.142	0.001	0.001	0.000	0.000	0.000	0.000
60	A	274	GLU	-1	-0.887	-0.920	55.872	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.885	0.948	57.267	0.064	0.064	0.000	0.000	0.000	0.000
62	A	276	GLU	-1	-0.905	-0.964	58.417	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	277	ALA	0	-0.015	0.008	55.938	0.000	0.000	0.000	0.000	0.000	0.000
64	A	278	LYS	1	0.905	0.962	57.862	0.057	0.057	0.000	0.000	0.000	0.000
65	A	279	GLU	-1	-0.977	-0.981	56.874	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	308	ARG	1	0.755	0.824	44.681	0.117	0.117	0.000	0.000	0.000	0.000
67	A	309	ALA	0	0.014	0.017	45.918	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	310	TYR	0	0.019	0.001	41.565	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	311	PHE	0	0.022	0.007	39.591	0.007	0.007	0.000	0.000	0.000	0.000
70	A	312	GLU	-1	-0.790	-0.877	38.120	-0.165	-0.165	0.000	0.000	0.000	0.000
71	A	313	THR	0	0.001	-0.022	34.348	0.010	0.010	0.000	0.000	0.000	0.000
72	A	314	GLU	-1	-0.872	-0.927	31.028	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	315	HIS	1	0.816	0.857	29.506	0.232	0.232	0.000	0.000	0.000	0.000
74	A	316	ARG	1	0.782	0.891	28.695	0.250	0.250	0.000	0.000	0.000	0.000
75	A	317	ARG	1	0.819	0.896	33.771	0.169	0.169	0.000	0.000	0.000	0.000
76	A	318	PHE	0	0.019	-0.003	34.657	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	319	SER	0	-0.016	-0.011	38.648	0.014	0.014	0.000	0.000	0.000	0.000
78	A	320	LEU	0	0.006	-0.001	41.147	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	321	LEU	0	-0.003	0.004	40.843	0.005	0.005	0.000	0.000	0.000	0.000
80	A	322	ASP	-1	-0.818	-0.886	44.692	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	323	ALA	0	-0.020	-0.013	47.057	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	324	PRO	0	0.024	0.023	47.321	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	336	GLY	0	0.045	0.014	37.117	0.003	0.003	0.000	0.000	0.000	0.000
84	A	337	ALA	0	0.005	-0.018	37.919	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	338	SER	0	-0.020	-0.015	40.027	0.006	0.006	0.000	0.000	0.000	0.000
86	A	339	GLN	0	-0.049	-0.006	36.648	0.010	0.010	0.000	0.000	0.000	0.000
87	A	340	ALA	0	0.010	-0.004	38.020	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	341	ASP	-1	-0.760	-0.851	33.511	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	342	ILE	0	0.050	0.012	34.092	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	343	GLY	0	0.065	0.024	36.877	0.008	0.008	0.000	0.000	0.000	0.000
91	A	344	VAL	0	-0.015	-0.011	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	345	LEU	0	-0.013	-0.005	42.021	0.006	0.006	0.000	0.000	0.000	0.000
93	A	346	VAL	0	-0.032	-0.021	44.880	0.000	0.000	0.000	0.000	0.000	0.000
94	A	347	ILE	0	-0.026	-0.015	47.417	0.004	0.004	0.000	0.000	0.000	0.000
95	A	348	SER	0	-0.023	-0.010	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	349	ALA	0	0.077	0.022	50.844	0.001	0.001	0.000	0.000	0.000	0.000
97	A	350	ARG	1	0.799	0.874	52.731	0.064	0.064	0.000	0.000	0.000	0.000
98	A	351	ARG	1	0.849	0.897	55.540	0.058	0.058	0.000	0.000	0.000	0.000
99	A	352	GLY	0	-0.006	0.003	58.614	0.001	0.001	0.000	0.000	0.000	0.000
100	A	353	GLU	-1	-0.782	-0.898	56.453	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	354	PHE	0	-0.032	0.000	50.121	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	355	GLU	-1	-0.785	-0.897	54.920	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	356	ALA	0	0.081	0.046	56.880	0.000	0.000	0.000	0.000	0.000	0.000
104	A	357	GLY	0	-0.032	-0.007	54.754	0.000	0.000	0.000	0.000	0.000	0.000
105	A	358	PHE	0	-0.075	-0.068	50.119	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	359	GLU	-1	-0.915	-0.946	55.342	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	360	ARG	1	0.928	0.953	58.566	0.048	0.048	0.000	0.000	0.000	0.000
108	A	361	GLY	0	-0.017	-0.015	60.283	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	362	GLY	0	0.007	0.035	57.177	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	363	GLN	0	0.051	0.006	54.405	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	364	THR	0	0.040	0.022	49.761	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	365	ARG	1	0.946	0.973	49.847	0.074	0.074	0.000	0.000	0.000	0.000
113	A	366	GLU	-1	-0.916	-0.959	49.762	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	367	HIS	0	0.003	-0.002	48.731	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	368	ALA	0	0.019	0.015	45.630	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	369	VAL	0	0.003	-0.011	45.049	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	370	LEU	0	-0.024	0.013	46.048	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	371	ALA	0	0.020	0.001	42.151	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	372	ARG	1	0.887	0.946	37.446	0.133	0.133	0.000	0.000	0.000	0.000
120	A	373	THR	0	-0.058	-0.045	41.570	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	374	GLN	0	-0.041	-0.008	42.053	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	375	GLY	0	0.009	0.018	38.354	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	376	ILE	0	-0.048	-0.009	36.773	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	377	ASN	0	-0.043	-0.024	34.233	0.021	0.021	0.000	0.000	0.000	0.000
125	A	378	HIS	0	0.027	0.027	32.977	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	379	LEU	0	-0.066	-0.022	35.123	0.001	0.001	0.000	0.000	0.000	0.000
127	A	380	VAL	0	0.039	0.015	36.553	0.000	0.000	0.000	0.000	0.000	0.000
128	A	381	VAL	0	-0.018	-0.008	39.056	0.006	0.006	0.000	0.000	0.000	0.000
129	A	382	VAL	0	-0.011	-0.009	42.336	0.000	0.000	0.000	0.000	0.000	0.000
130	A	383	ILE	0	-0.037	-0.018	44.285	0.004	0.004	0.000	0.000	0.000	0.000
131	A	384	ASN	0	0.058	0.005	47.111	0.000	0.000	0.000	0.000	0.000	0.000
132	A	385	LYS	1	0.793	0.889	49.560	0.073	0.073	0.000	0.000	0.000	0.000
133	A	386	MET	0	-0.023	-0.001	48.013	0.003	0.003	0.000	0.000	0.000	0.000
134	A	387	ASP	-1	-0.806	-0.880	51.412	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	388	GLU	-1	-0.786	-0.850	53.809	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	389	PRO	0	0.058	0.017	56.983	0.000	0.000	0.000	0.000	0.000	0.000
137	A	390	SER	0	-0.049	-0.014	58.405	0.000	0.000	0.000	0.000	0.000	0.000
138	A	391	VAL	0	-0.044	-0.022	52.227	0.000	0.000	0.000	0.000	0.000	0.000
139	A	392	GLN	0	-0.015	-0.010	54.824	0.000	0.000	0.000	0.000	0.000	0.000
140	A	393	TRP	0	0.066	0.011	45.899	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	394	SER	0	-0.051	-0.016	50.236	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	395	GLU	-1	-0.791	-0.897	45.140	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	396	GLU	-1	-0.860	-0.925	48.677	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	397	ARG	1	0.740	0.831	51.250	0.065	0.065	0.000	0.000	0.000	0.000
145	A	398	TYR	0	0.034	0.010	41.691	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	399	LYS	1	0.906	0.927	43.341	0.077	0.077	0.000	0.000	0.000	0.000
147	A	400	GLU	-1	-0.744	-0.809	47.218	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	401	CYS	0	-0.055	-0.041	49.090	0.000	0.000	0.000	0.000	0.000	0.000
149	A	402	VAL	0	0.010	0.004	42.754	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	403	ASP	-1	-0.876	-0.934	45.247	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	404	LYS	1	0.845	0.943	46.713	0.070	0.070	0.000	0.000	0.000	0.000
152	A	405	LEU	0	-0.008	-0.017	45.699	0.000	0.000	0.000	0.000	0.000	0.000
153	A	406	SER	0	0.010	0.028	42.811	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	407	MET	0	-0.014	-0.009	44.271	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	408	PHE	0	-0.028	-0.026	46.679	0.001	0.001	0.000	0.000	0.000	0.000
156	A	409	LEU	0	0.046	0.010	43.092	0.001	0.001	0.000	0.000	0.000	0.000
157	A	410	ARG	1	0.948	0.991	38.967	0.111	0.111	0.000	0.000	0.000	0.000
158	A	411	ARG	1	0.850	0.932	43.887	0.075	0.075	0.000	0.000	0.000	0.000
159	A	412	VAL	0	-0.091	-0.052	47.337	0.002	0.002	0.000	0.000	0.000	0.000
160	A	413	ALA	0	-0.005	0.001	44.050	0.001	0.001	0.000	0.000	0.000	0.000
161	A	414	GLY	0	0.054	0.038	41.788	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	415	TYR	0	-0.077	-0.047	38.496	0.001	0.001	0.000	0.000	0.000	0.000
163	A	416	ASN	0	-0.036	-0.021	34.795	0.018	0.018	0.000	0.000	0.000	0.000
164	A	417	SER	0	0.048	-0.003	36.917	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	418	LYS	1	0.911	0.963	33.572	0.126	0.126	0.000	0.000	0.000	0.000
166	A	419	THR	0	0.003	-0.027	31.143	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	420	ASP	-1	-0.785	-0.848	32.546	-0.170	-0.170	0.000	0.000	0.000	0.000
168	A	421	VAL	0	-0.051	-0.024	35.074	0.003	0.003	0.000	0.000	0.000	0.000
169	A	422	LYS	1	0.853	0.937	35.072	0.145	0.145	0.000	0.000	0.000	0.000
170	A	423	TYR	0	0.016	-0.008	37.231	0.006	0.006	0.000	0.000	0.000	0.000
171	A	424	MET	0	-0.031	0.021	37.917	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	425	PRO	0	0.014	0.045	41.577	0.002	0.002	0.000	0.000	0.000	0.000
173	A	426	VAL	0	-0.005	-0.008	43.750	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	427	SER	0	-0.026	-0.034	46.359	0.004	0.004	0.000	0.000	0.000	0.000
175	A	428	ALA	0	-0.001	-0.010	49.288	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	429	TYR	0	-0.037	-0.001	50.208	0.001	0.001	0.000	0.000	0.000	0.000
177	A	430	THR	0	0.004	-0.021	51.385	0.000	0.000	0.000	0.000	0.000	0.000
178	A	431	GLY	0	0.023	0.020	48.413	0.000	0.000	0.000	0.000	0.000	0.000
179	A	432	GLN	0	0.007	0.001	46.740	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	433	ASN	0	0.021	-0.014	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	434	VAL	0	-0.013	0.017	42.569	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	435	LYS	1	0.883	0.923	41.174	0.103	0.103	0.000	0.000	0.000	0.000
183	A	436	ASP	-1	-0.819	-0.874	40.252	-0.114	-0.114	0.000	0.000	0.000	0.000
184	A	437	ARG	1	0.878	0.912	34.399	0.136	0.136	0.000	0.000	0.000	0.000
185	A	438	VAL	0	-0.034	-0.014	41.531	0.004	0.004	0.000	0.000	0.000	0.000
186	A	439	ASP	-1	-0.809	-0.876	43.691	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	440	SER	0	0.029	-0.003	43.555	0.001	0.001	0.000	0.000	0.000	0.000
188	A	441	SER	0	-0.105	-0.075	45.849	0.003	0.003	0.000	0.000	0.000	0.000
189	A	442	VAL	0	-0.052	-0.015	48.581	0.002	0.002	0.000	0.000	0.000	0.000
190	A	443	CYS	0	-0.073	-0.032	46.330	0.000	0.000	0.000	0.000	0.000	0.000
191	A	444	PRO	0	0.039	0.024	45.367	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	445	TRP	0	0.009	0.008	43.843	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	446	TYR	0	-0.048	-0.044	38.667	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	447	GLN	0	-0.010	-0.014	38.078	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	448	GLY	0	-0.008	0.007	36.012	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	449	PRO	0	-0.024	-0.007	34.119	0.005	0.005	0.000	0.000	0.000	0.000
197	A	450	SER	0	0.029	0.004	36.554	0.002	0.002	0.000	0.000	0.000	0.000
198	A	451	LEU	0	0.018	-0.009	37.748	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	452	LEU	0	-0.011	-0.025	37.767	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	453	GLU	-1	-0.785	-0.865	33.886	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	454	TYR	0	0.023	-0.007	32.337	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	455	LEU	0	0.004	-0.020	33.112	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	456	ASP	-1	-0.798	-0.829	31.415	-0.228	-0.228	0.000	0.000	0.000	0.000
204	A	457	SER	0	0.021	0.012	28.336	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	458	MET	0	-0.048	-0.001	28.184	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	459	THR	0	0.081	0.042	24.450	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	460	HIS	0	-0.034	-0.015	27.469	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	461	LEU	0	-0.031	-0.005	29.163	0.021	0.021	0.000	0.000	0.000	0.000
209	A	462	GLU	-1	-0.747	-0.880	30.277	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	463	ARG	1	0.811	0.893	31.734	0.201	0.201	0.000	0.000	0.000	0.000
211	A	464	LYS	1	0.897	0.939	25.083	0.345	0.345	0.000	0.000	0.000	0.000
212	A	465	VAL	0	0.039	0.013	27.030	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	466	ASN	0	-0.108	-0.063	27.779	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	467	ALA	0	-0.021	0.016	27.121	0.012	0.012	0.000	0.000	0.000	0.000
215	A	468	PRO	0	-0.030	-0.027	25.182	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	469	PHE	0	0.027	0.011	17.237	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	470	ILE	0	-0.004	0.006	18.860	0.000	0.000	0.000	0.000	0.000	0.000
218	A	471	MET	0	0.006	0.018	12.230	0.072	0.072	0.000	0.000	0.000	0.000
219	A	472	PRO	0	0.002	0.005	13.879	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	473	ILE	0	-0.058	-0.015	7.733	0.036	0.036	0.000	0.000	0.000	0.000
221	A	474	ALA	0	0.097	0.038	8.961	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	475	SER	0	-0.046	-0.033	4.682	-0.744	-0.733	-0.001	-0.012	0.001	0.000
223	A	476	LYS	1	0.818	0.909	3.226	2.237	2.768	0.015	-0.141	-0.404	0.000
224	A	477	TYR	0	0.052	0.037	2.295	-3.306	-1.619	3.043	-2.274	-2.455	-0.019
225	A	478	LYS	1	0.849	0.901	4.089	-0.003	0.061	0.001	-0.023	-0.042	0.000
226	A	479	ASP	-1	-0.846	-0.885	6.949	-0.091	-0.091	0.000	0.000	0.000	0.000
227	A	480	LEU	0	0.005	-0.009	9.860	0.132	0.132	0.000	0.000	0.000	0.000
228	A	481	GLY	0	-0.007	-0.004	11.557	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	482	THR	0	-0.079	-0.081	8.009	0.108	0.108	0.000	0.000	0.000	0.000
230	A	483	ILE	0	-0.008	0.014	7.812	0.085	0.085	0.000	0.000	0.000	0.000
231	A	484	LEU	0	-0.015	-0.015	7.173	-0.437	-0.437	0.000	0.000	0.000	0.000
232	A	485	GLU	-1	-0.837	-0.913	7.957	-1.025	-1.025	0.000	0.000	0.000	0.000
233	A	486	GLY	0	0.069	0.034	9.696	-0.320	-0.320	0.000	0.000	0.000	0.000
234	A	487	LYS	1	0.891	0.949	12.314	0.753	0.753	0.000	0.000	0.000	0.000
235	A	488	ILE	0	-0.056	-0.021	15.997	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	489	GLU	-1	-0.829	-0.910	18.370	-0.564	-0.564	0.000	0.000	0.000	0.000
237	A	490	ALA	0	-0.061	-0.045	20.770	0.061	0.061	0.000	0.000	0.000	0.000
238	A	491	GLY	0	0.026	0.032	22.364	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	492	SER	0	-0.035	-0.035	23.362	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	493	ILE	0	-0.022	0.003	18.972	0.005	0.005	0.000	0.000	0.000	0.000
241	A	494	LYS	1	0.959	0.974	22.267	0.237	0.237	0.000	0.000	0.000	0.000
242	A	495	LYS	1	0.860	0.923	20.825	0.210	0.210	0.000	0.000	0.000	0.000
243	A	496	ASN	0	-0.088	-0.058	21.453	0.028	0.028	0.000	0.000	0.000	0.000
244	A	497	SER	0	-0.031	-0.013	21.641	0.032	0.032	0.000	0.000	0.000	0.000
245	A	498	ASN	0	-0.043	-0.029	20.721	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	499	VAL	0	-0.029	-0.010	16.595	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	500	LEU	0	-0.023	-0.018	19.162	0.024	0.024	0.000	0.000	0.000	0.000
248	A	501	VAL	0	0.026	0.014	12.794	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	502	MET	0	-0.039	0.010	15.970	0.082	0.082	0.000	0.000	0.000	0.000
250	A	503	PRO	0	0.055	-0.012	14.541	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	504	ILE	0	0.000	-0.004	13.388	0.058	0.058	0.000	0.000	0.000	0.000
252	A	505	ASN	0	-0.039	-0.018	17.325	0.044	0.044	0.000	0.000	0.000	0.000
253	A	506	GLN	0	0.054	0.046	15.922	0.051	0.051	0.000	0.000	0.000	0.000
254	A	507	THR	0	-0.046	-0.026	17.703	-0.050	-0.050	0.000	0.000	0.000	0.000
255	A	508	LEU	0	-0.014	-0.002	13.624	0.015	0.015	0.000	0.000	0.000	0.000
256	A	509	GLU	-1	-0.858	-0.925	17.919	-0.212	-0.212	0.000	0.000	0.000	0.000
257	A	510	VAL	0	0.047	0.019	16.289	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	511	THR	0	-0.044	-0.030	17.112	0.047	0.047	0.000	0.000	0.000	0.000
259	A	512	ALA	0	-0.028	-0.014	16.652	0.051	0.051	0.000	0.000	0.000	0.000
260	A	513	ILE	0	-0.004	0.013	16.450	-0.069	-0.069	0.000	0.000	0.000	0.000
261	A	514	TYR	0	0.032	0.034	14.799	0.087	0.087	0.000	0.000	0.000	0.000
262	A	515	ASP	-1	-0.814	-0.908	16.131	-0.449	-0.449	0.000	0.000	0.000	0.000
263	A	516	GLU	-1	-0.880	-0.947	15.049	-0.644	-0.644	0.000	0.000	0.000	0.000
264	A	517	ALA	0	-0.085	-0.033	16.176	0.019	0.019	0.000	0.000	0.000	0.000
265	A	518	ASP	-1	-0.907	-0.937	13.809	-0.491	-0.491	0.000	0.000	0.000	0.000
266	A	519	GLU	-1	-0.926	-0.949	16.751	-0.132	-0.132	0.000	0.000	0.000	0.000
267	A	520	GLU	-1	-0.925	-0.957	19.727	-0.281	-0.281	0.000	0.000	0.000	0.000
268	A	521	ILE	0	0.006	0.013	20.134	0.035	0.035	0.000	0.000	0.000	0.000
269	A	522	SER	0	-0.037	-0.035	21.812	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	523	SER	0	-0.071	-0.058	23.031	0.012	0.012	0.000	0.000	0.000	0.000
271	A	524	SER	0	0.008	0.005	20.377	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	525	ILE	0	-0.062	-0.039	22.419	0.013	0.013	0.000	0.000	0.000	0.000
273	A	526	CYS	0	-0.034	-0.015	21.958	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	527	GLY	0	-0.032	-0.021	21.319	0.041	0.041	0.000	0.000	0.000	0.000
275	A	528	ASP	-1	-0.826	-0.881	19.768	-0.400	-0.400	0.000	0.000	0.000	0.000
276	A	529	GLN	0	-0.049	-0.048	14.533	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	530	VAL	0	-0.021	-0.011	14.691	0.077	0.077	0.000	0.000	0.000	0.000
278	A	531	ARG	1	0.855	0.916	10.708	0.670	0.670	0.000	0.000	0.000	0.000
279	A	532	LEU	0	-0.007	-0.010	11.972	0.186	0.186	0.000	0.000	0.000	0.000
280	A	533	ARG	1	0.849	0.918	11.914	0.159	0.159	0.000	0.000	0.000	0.000
281	A	534	VAL	0	-0.034	-0.020	11.656	0.046	0.046	0.000	0.000	0.000	0.000
282	A	535	ARG	1	0.918	0.961	14.206	0.194	0.194	0.000	0.000	0.000	0.000
283	A	536	GLY	0	0.007	-0.009	16.598	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	537	ASP	-1	-0.883	-0.928	15.568	-0.086	-0.086	0.000	0.000	0.000	0.000
285	A	538	ASP	-1	-0.765	-0.880	10.152	-0.310	-0.310	0.000	0.000	0.000	0.000
286	A	539	SER	0	-0.077	-0.048	10.427	-0.089	-0.089	0.000	0.000	0.000	0.000
287	A	540	ASP	-1	-0.848	-0.921	10.506	-0.174	-0.174	0.000	0.000	0.000	0.000
288	A	541	VAL	0	-0.114	-0.044	8.810	-0.118	-0.118	0.000	0.000	0.000	0.000
289	A	542	GLN	0	0.008	0.007	6.223	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	543	THR	0	0.062	0.028	4.589	-0.135	-0.108	-0.001	-0.010	-0.016	0.000
291	A	544	GLY	0	0.020	0.024	7.158	0.364	0.364	0.000	0.000	0.000	0.000
292	A	545	TYR	0	-0.058	-0.033	10.227	0.326	0.326	0.000	0.000	0.000	0.000
293	A	546	VAL	0	-0.012	-0.021	12.105	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	547	LEU	0	-0.009	0.017	12.918	0.117	0.117	0.000	0.000	0.000	0.000
295	A	548	THR	0	0.009	-0.012	15.993	0.041	0.041	0.000	0.000	0.000	0.000
296	A	549	SER	0	-0.012	0.001	19.703	0.032	0.032	0.000	0.000	0.000	0.000
297	A	550	THR	0	0.043	0.006	22.709	0.002	0.002	0.000	0.000	0.000	0.000
298	A	551	LYS	1	0.875	0.947	24.305	0.211	0.211	0.000	0.000	0.000	0.000
299	A	552	ASN	0	-0.028	-0.020	26.647	0.024	0.024	0.000	0.000	0.000	0.000
300	A	553	PRO	0	0.020	0.019	22.443	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	554	VAL	0	0.036	0.009	18.758	0.015	0.015	0.000	0.000	0.000	0.000
302	A	555	HIS	0	-0.072	-0.057	22.017	0.028	0.028	0.000	0.000	0.000	0.000
303	A	556	ALA	0	0.015	-0.007	19.892	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	557	THR	0	-0.021	-0.012	21.557	0.041	0.041	0.000	0.000	0.000	0.000
305	A	558	THR	0	0.028	0.023	21.855	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	559	ARG	1	0.834	0.910	23.793	0.211	0.211	0.000	0.000	0.000	0.000
307	A	560	PHE	0	0.004	-0.005	23.294	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	561	ILE	0	-0.048	-0.019	27.798	0.012	0.012	0.000	0.000	0.000	0.000
309	A	562	ALA	0	0.059	0.022	26.971	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	563	GLN	0	-0.037	-0.026	28.888	0.013	0.013	0.000	0.000	0.000	0.000
311	A	564	ILE	0	0.022	0.015	25.833	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	565	ALA	0	-0.018	-0.015	28.619	0.020	0.020	0.000	0.000	0.000	0.000
313	A	566	ILE	0	-0.023	0.007	28.606	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	567	LEU	0	0.003	0.000	25.591	0.011	0.011	0.000	0.000	0.000	0.000
315	A	568	GLU	-1	-0.950	-0.995	26.651	-0.107	-0.107	0.000	0.000	0.000	0.000
316	A	569	LEU	0	-0.005	-0.005	26.188	0.012	0.012	0.000	0.000	0.000	0.000
317	A	570	PRO	0	0.001	0.000	28.137	0.009	0.009	0.000	0.000	0.000	0.000
318	A	571	SER	0	-0.034	0.005	30.647	0.009	0.009	0.000	0.000	0.000	0.000
319	A	572	ILE	0	0.007	0.001	29.550	0.008	0.008	0.000	0.000	0.000	0.000
320	A	573	LEU	0	0.000	-0.014	32.600	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	574	THR	0	0.005	0.016	32.170	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	575	THR	0	-0.123	-0.070	32.666	0.005	0.005	0.000	0.000	0.000	0.000
323	A	576	GLY	0	0.095	0.045	29.528	0.003	0.003	0.000	0.000	0.000	0.000
324	A	577	TYR	0	-0.135	-0.079	25.593	0.007	0.007	0.000	0.000	0.000	0.000
325	A	578	SER	0	-0.034	-0.020	22.373	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	579	CYS	0	-0.032	-0.007	21.410	0.010	0.010	0.000	0.000	0.000	0.000
327	A	580	VAL	0	0.092	0.055	14.898	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	581	MET	0	-0.035	-0.015	18.124	0.025	0.025	0.000	0.000	0.000	0.000
329	A	582	HIS	0	0.074	0.036	13.792	-0.135	-0.135	0.000	0.000	0.000	0.000
330	A	583	ILE	0	-0.033	-0.039	16.121	0.079	0.079	0.000	0.000	0.000	0.000
331	A	584	HIS	0	0.021	-0.018	14.794	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	585	THR	0	0.000	-0.019	10.055	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	586	ALA	0	-0.081	-0.032	10.593	-0.181	-0.181	0.000	0.000	0.000	0.000
334	A	587	VAL	0	0.016	0.012	11.026	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	588	GLU	-1	-0.877	-0.927	12.681	-0.561	-0.561	0.000	0.000	0.000	0.000
336	A	589	GLU	-1	-0.885	-0.938	15.332	-0.194	-0.194	0.000	0.000	0.000	0.000
337	A	590	VAL	0	-0.046	-0.025	18.821	0.002	0.002	0.000	0.000	0.000	0.000
338	A	591	SER	0	0.011	0.016	22.298	0.030	0.030	0.000	0.000	0.000	0.000
339	A	592	PHE	0	-0.037	-0.028	26.022	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	593	ALA	0	0.057	0.038	29.337	0.012	0.012	0.000	0.000	0.000	0.000
341	A	594	LYS	1	0.820	0.876	31.685	0.157	0.157	0.000	0.000	0.000	0.000
342	A	595	LEU	0	0.013	0.001	32.511	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	596	LEU	0	0.001	0.003	35.001	0.010	0.010	0.000	0.000	0.000	0.000
344	A	597	HIS	0	-0.035	-0.019	36.391	0.017	0.017	0.000	0.000	0.000	0.000
345	A	598	LYS	1	0.983	0.988	36.339	0.093	0.093	0.000	0.000	0.000	0.000
346	A	599	LEU	0	0.011	0.022	35.616	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	600	ASP	-1	-0.851	-0.944	39.079	-0.108	-0.108	0.000	0.000	0.000	0.000
348	A	601	LYS	1	0.954	0.983	40.630	0.100	0.100	0.000	0.000	0.000	0.000
349	A	602	THR	0	0.011	0.041	41.027	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	603	ASN	0	0.076	0.013	37.148	0.007	0.007	0.000	0.000	0.000	0.000
351	A	604	ARG	1	0.901	0.966	40.145	0.090	0.090	0.000	0.000	0.000	0.000
352	A	605	LYS	1	0.929	0.943	40.202	0.110	0.110	0.000	0.000	0.000	0.000
353	A	606	SER	0	-0.022	0.000	40.129	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	607	LYS	1	0.944	0.953	42.546	0.076	0.076	0.000	0.000	0.000	0.000
355	A	608	LYS	1	0.952	0.978	43.590	0.083	0.083	0.000	0.000	0.000	0.000
356	A	609	PRO	0	0.053	0.038	39.550	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	610	PRO	0	-0.071	-0.026	37.552	0.008	0.008	0.000	0.000	0.000	0.000
358	A	611	MET	0	0.036	0.011	38.371	0.000	0.000	0.000	0.000	0.000	0.000
359	A	612	PHE	0	-0.008	0.001	35.390	0.001	0.001	0.000	0.000	0.000	0.000
360	A	613	ALA	0	0.033	0.024	32.121	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	614	THR	0	0.019	-0.017	34.123	0.009	0.009	0.000	0.000	0.000	0.000
362	A	615	LYS	1	0.973	1.000	33.042	0.081	0.081	0.000	0.000	0.000	0.000
363	A	616	GLY	0	0.039	0.032	33.321	0.007	0.007	0.000	0.000	0.000	0.000
364	A	617	MET	0	-0.107	-0.027	34.306	0.006	0.006	0.000	0.000	0.000	0.000
365	A	618	LYS	1	0.890	0.918	33.078	0.123	0.123	0.000	0.000	0.000	0.000
366	A	619	ILE	0	-0.023	-0.009	30.628	0.008	0.008	0.000	0.000	0.000	0.000
367	A	620	ILE	0	-0.017	-0.018	32.951	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	621	ALA	0	-0.049	-0.025	31.997	0.014	0.014	0.000	0.000	0.000	0.000
369	A	622	GLU	-1	-0.756	-0.858	30.519	-0.171	-0.171	0.000	0.000	0.000	0.000
370	A	623	LEU	0	-0.025	-0.002	24.680	0.011	0.011	0.000	0.000	0.000	0.000
371	A	624	GLU	-1	-0.832	-0.926	25.310	-0.181	-0.181	0.000	0.000	0.000	0.000
372	A	625	THR	0	-0.026	-0.013	19.831	0.009	0.009	0.000	0.000	0.000	0.000
373	A	626	GLN	0	-0.006	0.001	19.571	0.028	0.028	0.000	0.000	0.000	0.000
374	A	627	THR	0	-0.019	-0.025	16.591	0.050	0.050	0.000	0.000	0.000	0.000
375	A	628	PRO	0	-0.036	-0.018	18.573	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	629	VAL	0	0.069	0.043	15.715	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	630	CYS	0	-0.034	-0.015	16.471	0.066	0.066	0.000	0.000	0.000	0.000
378	A	631	MET	0	-0.025	0.008	18.437	-0.021	-0.021	0.000	0.000	0.000	0.000
379	A	632	GLU	-1	-0.801	-0.881	21.076	-0.333	-0.333	0.000	0.000	0.000	0.000
380	A	633	ARG	1	0.712	0.810	24.354	0.230	0.230	0.000	0.000	0.000	0.000
381	A	634	PHE	0	0.000	-0.001	25.426	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	635	GLU	-1	-0.927	-0.959	26.993	-0.209	-0.209	0.000	0.000	0.000	0.000
383	A	636	ASP	-1	-0.830	-0.869	27.687	-0.248	-0.248	0.000	0.000	0.000	0.000
384	A	637	TYR	0	0.057	0.009	23.708	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	638	GLN	0	-0.009	-0.002	24.051	-0.036	-0.036	0.000	0.000	0.000	0.000
386	A	639	TYR	0	0.025	-0.005	19.472	0.014	0.014	0.000	0.000	0.000	0.000
387	A	640	MET	0	0.030	0.034	17.510	-0.061	-0.061	0.000	0.000	0.000	0.000
388	A	641	GLY	0	0.034	0.013	20.852	0.007	0.007	0.000	0.000	0.000	0.000
389	A	642	ARG	1	0.852	0.925	21.941	0.421	0.421	0.000	0.000	0.000	0.000
390	A	643	PHE	0	0.068	0.019	20.190	-0.028	-0.028	0.000	0.000	0.000	0.000
391	A	644	THR	0	-0.024	-0.006	19.506	0.056	0.056	0.000	0.000	0.000	0.000
392	A	645	LEU	0	-0.002	0.000	19.381	-0.033	-0.033	0.000	0.000	0.000	0.000
393	A	646	ARG	1	0.867	0.900	16.350	0.359	0.359	0.000	0.000	0.000	0.000
394	A	647	ASP	-1	-0.847	-0.908	19.900	-0.154	-0.154	0.000	0.000	0.000	0.000
395	A	648	GLN	0	-0.003	-0.002	17.410	0.002	0.002	0.000	0.000	0.000	0.000
396	A	649	GLY	0	0.040	0.005	19.166	0.041	0.041	0.000	0.000	0.000	0.000
397	A	650	THR	0	-0.047	-0.009	18.938	-0.028	-0.028	0.000	0.000	0.000	0.000
398	A	651	THR	0	0.015	0.010	20.584	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	652	VAL	0	0.070	0.030	22.216	0.024	0.024	0.000	0.000	0.000	0.000
400	A	653	ALA	0	-0.074	-0.036	24.086	0.021	0.021	0.000	0.000	0.000	0.000
401	A	654	VAL	0	0.058	0.032	23.642	-0.022	-0.022	0.000	0.000	0.000	0.000
402	A	655	GLY	0	0.011	-0.019	24.691	0.033	0.033	0.000	0.000	0.000	0.000
403	A	656	LYS	1	0.865	0.952	24.736	0.191	0.191	0.000	0.000	0.000	0.000
404	A	657	VAL	0	0.013	0.024	24.000	0.028	0.028	0.000	0.000	0.000	0.000
405	A	658	VAL	0	-0.068	-0.047	26.863	0.004	0.004	0.000	0.000	0.000	0.000
406	A	659	LYS	1	0.902	0.945	29.463	0.186	0.186	0.000	0.000	0.000	0.000
407	A	660	ILE	0	0.096	0.058	25.276	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	661	LEU	0	-0.067	-0.043	28.120	0.024	0.024	0.000	0.000	0.000	0.000
409	A	662	ASP	-1	-0.831	-0.882	27.960	-0.231	-0.231	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:215:THR)