FMO DATABASE

FMODB ID: QNY5Y

Calculation Name: 5AEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AEM

Chain ID: A

ChEMBL ID:

UniProt ID: P33339

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	407
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6421360.974598
FMO2-HF: Nuclear repulsion	6253857.175681
FMO2-HF: Total energy	-167503.798916
FMO2-MP2: Total energy	-167994.468198

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:LEU)

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

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.
-6.778	-1.869	1.996	-2.806	-4.098	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.007

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	SER	0	0.026	0.003	3.197	-3.905	-2.036	0.011	-0.746	-1.133	0.002
4	A	134	GLN	0	0.009	0.001	2.442	-4.029	-1.152	1.986	-2.023	-2.840	-0.020
5	A	135	ALA	0	-0.008	0.006	4.522	0.601	0.764	-0.001	-0.037	-0.125	0.000
6	A	136	ASN	0	-0.015	-0.016	6.474	0.434	0.434	0.000	0.000	0.000	0.000
7	A	137	GLU	-1	-0.829	-0.894	7.864	-0.763	-0.763	0.000	0.000	0.000	0.000
8	A	138	ALA	0	-0.022	-0.024	8.812	0.145	0.145	0.000	0.000	0.000	0.000
9	A	139	PHE	0	-0.041	-0.028	9.948	0.078	0.078	0.000	0.000	0.000	0.000
10	A	140	VAL	0	0.010	0.010	12.442	0.053	0.053	0.000	0.000	0.000	0.000
11	A	141	ARG	1	0.777	0.894	12.003	0.662	0.662	0.000	0.000	0.000	0.000
12	A	142	ASN	0	-0.007	-0.003	15.654	0.035	0.035	0.000	0.000	0.000	0.000
13	A	143	ASP	-1	-0.888	-0.933	18.067	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	144	LEU	0	0.004	-0.016	20.085	0.006	0.006	0.000	0.000	0.000	0.000
15	A	145	GLN	0	0.031	0.016	20.357	0.006	0.006	0.000	0.000	0.000	0.000
16	A	146	VAL	0	-0.025	-0.011	17.471	0.012	0.012	0.000	0.000	0.000	0.000
17	A	147	ALA	0	0.001	0.004	16.121	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	148	GLU	-1	-0.678	-0.846	15.414	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	149	ARG	1	0.794	0.874	16.947	0.079	0.079	0.000	0.000	0.000	0.000
20	A	150	LEU	0	-0.004	0.006	12.278	0.038	0.038	0.000	0.000	0.000	0.000
21	A	151	PHE	0	-0.027	-0.005	11.900	0.000	0.000	0.000	0.000	0.000	0.000
22	A	152	ASN	0	-0.038	-0.019	12.709	0.072	0.072	0.000	0.000	0.000	0.000
23	A	153	GLU	-1	-0.776	-0.889	13.026	0.143	0.143	0.000	0.000	0.000	0.000
24	A	154	VAL	0	-0.039	-0.007	6.967	0.054	0.054	0.000	0.000	0.000	0.000
25	A	155	ILE	0	-0.061	-0.024	9.376	0.198	0.198	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.825	0.914	11.341	-0.098	-0.098	0.000	0.000	0.000	0.000
27	A	157	LYS	1	0.753	0.883	7.081	-1.358	-1.358	0.000	0.000	0.000	0.000
28	A	158	ASP	-1	-0.852	-0.932	8.727	1.459	1.459	0.000	0.000	0.000	0.000
29	A	159	ALA	0	-0.002	0.002	11.723	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	160	ARG	1	0.956	0.982	14.413	-0.427	-0.427	0.000	0.000	0.000	0.000
31	A	161	ASN	0	0.062	0.017	9.915	0.120	0.120	0.000	0.000	0.000	0.000
32	A	162	PHE	0	0.012	0.007	14.061	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	163	ALA	0	0.094	0.037	14.189	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	164	ALA	0	-0.008	-0.002	13.745	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	165	TYR	0	0.021	-0.010	15.562	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	166	GLU	-1	-0.927	-0.957	19.149	0.001	0.001	0.000	0.000	0.000	0.000
37	A	167	THR	0	0.017	0.009	16.909	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	168	LEU	0	-0.023	-0.021	17.718	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	169	GLY	0	0.008	-0.008	20.785	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	170	ASP	-1	-0.830	-0.912	22.535	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	171	ILE	0	-0.046	-0.017	21.235	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	172	TYR	0	-0.064	-0.045	22.563	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	173	GLN	0	0.009	0.001	26.518	0.001	0.001	0.000	0.000	0.000	0.000
44	A	174	LEU	0	-0.013	0.004	25.699	0.000	0.000	0.000	0.000	0.000	0.000
45	A	175	GLN	0	-0.087	-0.041	25.968	0.006	0.006	0.000	0.000	0.000	0.000
46	A	176	GLY	0	0.042	0.028	29.742	0.002	0.002	0.000	0.000	0.000	0.000
47	A	177	ARG	1	0.885	0.951	30.214	0.012	0.012	0.000	0.000	0.000	0.000
48	A	178	LEU	0	0.062	0.025	30.469	0.002	0.002	0.000	0.000	0.000	0.000
49	A	179	ASN	0	0.059	0.012	30.999	0.006	0.006	0.000	0.000	0.000	0.000
50	A	180	ASP	-1	-0.907	-0.946	26.685	0.031	0.031	0.000	0.000	0.000	0.000
51	A	181	CYS	0	-0.037	-0.009	26.412	0.008	0.008	0.000	0.000	0.000	0.000
52	A	182	CYS	0	0.010	0.019	26.884	0.008	0.008	0.000	0.000	0.000	0.000
53	A	183	ASN	0	-0.017	-0.029	27.045	0.014	0.014	0.000	0.000	0.000	0.000
54	A	184	SER	0	0.003	0.010	22.466	0.015	0.015	0.000	0.000	0.000	0.000
55	A	185	TRP	0	0.057	0.025	23.164	0.023	0.023	0.000	0.000	0.000	0.000
56	A	186	PHE	0	-0.012	-0.007	24.799	0.013	0.013	0.000	0.000	0.000	0.000
57	A	187	LEU	0	-0.045	-0.019	22.326	0.011	0.011	0.000	0.000	0.000	0.000
58	A	188	ALA	0	0.041	0.025	20.898	0.019	0.019	0.000	0.000	0.000	0.000
59	A	189	ALA	0	0.038	0.019	21.921	0.016	0.016	0.000	0.000	0.000	0.000
60	A	190	HIS	1	0.773	0.874	23.739	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	191	LEU	0	-0.080	-0.021	16.817	0.022	0.022	0.000	0.000	0.000	0.000
62	A	192	ASN	0	0.011	0.010	20.664	0.020	0.020	0.000	0.000	0.000	0.000
63	A	193	ALA	0	0.024	0.011	22.324	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	194	SER	0	-0.007	-0.025	25.194	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	195	ASP	-1	-0.863	-0.905	24.848	0.042	0.042	0.000	0.000	0.000	0.000
66	A	196	TRP	0	0.010	-0.020	26.795	0.001	0.001	0.000	0.000	0.000	0.000
67	A	197	GLU	-1	-0.785	-0.892	29.873	0.023	0.023	0.000	0.000	0.000	0.000
68	A	198	PHE	0	0.005	0.013	24.228	0.000	0.000	0.000	0.000	0.000	0.000
69	A	199	TRP	0	-0.024	-0.033	27.660	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	200	LYS	1	0.804	0.880	30.229	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	201	ILE	0	0.039	0.027	29.345	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	202	VAL	0	0.014	0.003	27.652	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	203	ALA	0	-0.078	-0.038	30.942	0.001	0.001	0.000	0.000	0.000	0.000
74	A	204	ILE	0	-0.019	-0.018	34.404	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	205	LEU	0	0.055	0.048	30.943	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	206	SER	0	-0.039	-0.037	33.251	0.001	0.001	0.000	0.000	0.000	0.000
77	A	207	ALA	0	-0.081	-0.047	35.466	0.000	0.000	0.000	0.000	0.000	0.000
78	A	208	ASP	-1	-0.915	-0.944	37.121	0.013	0.013	0.000	0.000	0.000	0.000
79	A	209	LEU	0	-0.117	-0.060	33.479	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	210	ASP	-1	-0.910	-0.946	37.875	0.023	0.023	0.000	0.000	0.000	0.000
81	A	211	HIS	0	-0.029	0.006	35.587	0.004	0.004	0.000	0.000	0.000	0.000
82	A	212	VAL	0	0.051	0.006	37.936	0.003	0.003	0.000	0.000	0.000	0.000
83	A	213	ARG	1	0.948	0.956	38.762	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	214	GLN	0	0.021	0.018	31.572	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	215	ALA	0	0.075	0.053	35.365	0.003	0.003	0.000	0.000	0.000	0.000
86	A	216	ILE	0	-0.017	-0.015	36.918	0.001	0.001	0.000	0.000	0.000	0.000
87	A	217	TYR	0	0.002	0.009	30.811	0.005	0.005	0.000	0.000	0.000	0.000
88	A	218	CYS	0	0.008	0.017	32.096	0.006	0.006	0.000	0.000	0.000	0.000
89	A	219	PHE	0	0.085	0.034	33.601	0.002	0.002	0.000	0.000	0.000	0.000
90	A	220	SER	0	-0.096	-0.059	36.066	0.001	0.001	0.000	0.000	0.000	0.000
91	A	221	ARG	1	0.885	0.953	31.255	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	222	VAL	0	0.031	0.020	33.058	0.001	0.001	0.000	0.000	0.000	0.000
93	A	223	ILE	0	-0.016	-0.010	34.216	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	224	SER	0	-0.037	-0.012	33.885	0.000	0.000	0.000	0.000	0.000	0.000
95	A	225	LEU	0	-0.087	-0.025	30.077	0.002	0.002	0.000	0.000	0.000	0.000
96	A	226	ASN	0	0.010	0.007	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	227	PRO	0	0.032	0.005	36.680	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	228	MET	0	-0.021	-0.002	40.142	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	229	GLU	-1	-0.835	-0.884	37.339	0.024	0.024	0.000	0.000	0.000	0.000
100	A	230	TRP	0	0.037	0.015	40.047	0.002	0.002	0.000	0.000	0.000	0.000
101	A	231	GLU	-1	-0.816	-0.913	39.067	0.020	0.020	0.000	0.000	0.000	0.000
102	A	232	SER	0	0.038	0.000	37.660	0.001	0.001	0.000	0.000	0.000	0.000
103	A	233	ILE	0	-0.036	-0.016	39.954	0.002	0.002	0.000	0.000	0.000	0.000
104	A	234	TYR	0	0.066	0.063	42.726	0.000	0.000	0.000	0.000	0.000	0.000
105	A	235	ARG	1	0.940	0.959	39.943	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	236	ARG	1	0.869	0.958	39.541	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	237	SER	0	-0.053	-0.058	42.119	0.000	0.000	0.000	0.000	0.000	0.000
108	A	238	MET	0	0.064	0.034	45.617	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	239	LEU	0	-0.037	-0.018	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	240	TYR	0	-0.046	-0.022	41.753	0.003	0.003	0.000	0.000	0.000	0.000
111	A	241	LYS	1	0.910	0.960	46.465	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	242	LYS	1	0.958	0.991	44.802	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	243	THR	0	-0.075	-0.044	45.290	0.000	0.000	0.000	0.000	0.000	0.000
114	A	244	GLY	0	0.046	0.036	48.000	0.001	0.001	0.000	0.000	0.000	0.000
115	A	245	GLN	0	-0.075	-0.033	45.167	0.001	0.001	0.000	0.000	0.000	0.000
116	A	246	LEU	0	0.110	0.036	49.799	0.001	0.001	0.000	0.000	0.000	0.000
117	A	247	ALA	0	0.049	0.039	51.401	0.000	0.000	0.000	0.000	0.000	0.000
118	A	248	ARG	1	0.889	0.937	43.067	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	249	ALA	0	0.036	0.012	48.370	0.000	0.000	0.000	0.000	0.000	0.000
120	A	250	LEU	0	0.014	0.020	49.441	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	251	ASP	-1	-0.931	-0.967	49.454	0.034	0.034	0.000	0.000	0.000	0.000
122	A	252	GLY	0	-0.107	-0.059	47.409	0.001	0.001	0.000	0.000	0.000	0.000
123	A	253	PHE	0	0.036	0.005	48.233	0.000	0.000	0.000	0.000	0.000	0.000
124	A	254	GLN	0	0.055	0.044	50.609	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	255	ARG	1	0.910	0.971	44.890	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	256	LEU	0	-0.003	0.000	46.036	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	257	TYR	0	0.034	0.012	49.116	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	258	MET	0	-0.031	-0.007	49.212	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	259	TYR	0	-0.122	-0.084	43.831	0.000	0.000	0.000	0.000	0.000	0.000
130	A	260	ASN	0	-0.008	-0.014	49.793	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	261	PRO	0	0.040	0.026	51.994	0.000	0.000	0.000	0.000	0.000	0.000
132	A	262	TYR	0	-0.024	-0.035	55.084	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	263	ASP	-1	-0.814	-0.901	52.170	0.012	0.012	0.000	0.000	0.000	0.000
134	A	264	ALA	0	0.024	0.006	54.639	0.001	0.001	0.000	0.000	0.000	0.000
135	A	265	ASN	0	-0.061	-0.030	50.890	0.000	0.000	0.000	0.000	0.000	0.000
136	A	266	ILE	0	-0.016	-0.012	49.408	0.001	0.001	0.000	0.000	0.000	0.000
137	A	267	LEU	0	0.002	0.014	53.501	0.001	0.001	0.000	0.000	0.000	0.000
138	A	268	ARG	1	0.971	0.987	57.124	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	269	GLU	-1	-0.812	-0.906	52.188	0.019	0.019	0.000	0.000	0.000	0.000
140	A	270	LEU	0	-0.061	-0.020	54.439	0.001	0.001	0.000	0.000	0.000	0.000
141	A	271	ALA	0	0.019	-0.001	55.955	0.001	0.001	0.000	0.000	0.000	0.000
142	A	272	ILE	0	-0.005	0.001	57.182	0.000	0.000	0.000	0.000	0.000	0.000
143	A	273	LEU	0	0.011	0.008	52.291	0.001	0.001	0.000	0.000	0.000	0.000
144	A	274	TYR	0	-0.067	-0.047	56.859	0.001	0.001	0.000	0.000	0.000	0.000
145	A	275	VAL	0	0.043	0.027	59.625	0.000	0.000	0.000	0.000	0.000	0.000
146	A	276	ASP	-1	-0.915	-0.955	57.336	0.020	0.020	0.000	0.000	0.000	0.000
147	A	277	TYR	0	-0.184	-0.107	55.849	0.002	0.002	0.000	0.000	0.000	0.000
148	A	278	ASP	-1	-0.931	-0.963	59.376	0.021	0.021	0.000	0.000	0.000	0.000
149	A	279	ARG	1	0.795	0.883	58.195	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	280	ILE	0	0.038	0.008	63.126	0.000	0.000	0.000	0.000	0.000	0.000
151	A	281	GLU	-1	-0.855	-0.945	65.743	0.018	0.018	0.000	0.000	0.000	0.000
152	A	282	ASP	-1	-0.803	-0.877	61.861	0.021	0.021	0.000	0.000	0.000	0.000
153	A	283	SER	0	-0.039	-0.039	62.041	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	284	ILE	0	0.002	0.011	63.289	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	285	GLU	-1	-0.933	-0.967	65.283	0.017	0.017	0.000	0.000	0.000	0.000
156	A	286	LEU	0	-0.045	-0.015	58.970	0.000	0.000	0.000	0.000	0.000	0.000
157	A	287	TYR	0	0.036	-0.002	61.311	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	288	MET	0	-0.006	0.007	65.162	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	289	LYS	1	0.888	0.943	63.901	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	290	VAL	0	0.026	0.013	62.145	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	291	PHE	0	0.036	0.030	64.846	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	292	ASN	0	0.042	0.021	68.453	0.000	0.000	0.000	0.000	0.000	0.000
163	A	293	ALA	0	0.022	0.012	64.777	0.000	0.000	0.000	0.000	0.000	0.000
164	A	294	ASN	0	-0.071	-0.069	65.450	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	295	VAL	0	-0.031	-0.012	68.504	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	296	GLU	-1	-0.913	-0.962	67.794	0.012	0.012	0.000	0.000	0.000	0.000
167	A	297	ARG	1	0.865	0.932	65.377	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	298	ARG	1	0.704	0.836	69.393	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	299	GLU	-1	-0.892	-0.944	72.519	0.008	0.008	0.000	0.000	0.000	0.000
170	A	300	ALA	0	-0.043	-0.015	70.407	0.000	0.000	0.000	0.000	0.000	0.000
171	A	301	ILE	0	-0.028	-0.029	69.114	0.000	0.000	0.000	0.000	0.000	0.000
172	A	302	LEU	0	-0.020	-0.003	72.997	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	303	ALA	0	0.084	0.048	75.737	0.000	0.000	0.000	0.000	0.000	0.000
174	A	304	ALA	0	-0.079	-0.029	72.978	0.000	0.000	0.000	0.000	0.000	0.000
175	A	305	LEU	0	-0.034	-0.037	75.074	0.000	0.000	0.000	0.000	0.000	0.000
176	A	306	GLU	-1	-0.931	-0.953	77.464	0.005	0.005	0.000	0.000	0.000	0.000
177	A	307	ASN	0	-0.037	-0.030	77.447	0.000	0.000	0.000	0.000	0.000	0.000
178	A	308	ALA	0	-0.041	-0.018	76.434	0.000	0.000	0.000	0.000	0.000	0.000
179	A	309	LEU	0	-0.031	-0.012	78.391	0.000	0.000	0.000	0.000	0.000	0.000
180	A	310	ASP	-1	-0.879	-0.912	81.985	0.004	0.004	0.000	0.000	0.000	0.000
181	A	311	SER	0	-0.106	-0.044	79.335	0.000	0.000	0.000	0.000	0.000	0.000
182	A	312	SER	0	-0.086	-0.054	80.748	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	337	MET	0	-0.008	-0.001	81.076	0.000	0.000	0.000	0.000	0.000	0.000
184	A	338	PHE	0	-0.055	-0.038	78.635	0.000	0.000	0.000	0.000	0.000	0.000
185	A	339	PRO	0	0.047	0.029	77.433	0.000	0.000	0.000	0.000	0.000	0.000
186	A	340	ASP	-1	-0.949	-0.974	72.975	0.001	0.001	0.000	0.000	0.000	0.000
187	A	341	ILE	0	0.028	0.024	70.724	0.000	0.000	0.000	0.000	0.000	0.000
188	A	342	ASN	0	-0.025	-0.020	66.283	0.000	0.000	0.000	0.000	0.000	0.000
189	A	343	TRP	0	0.101	0.031	66.024	0.001	0.001	0.000	0.000	0.000	0.000
190	A	344	LYS	1	0.963	0.984	60.509	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	345	LYS	1	0.961	0.984	62.454	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	346	ILE	0	0.025	0.008	64.639	0.001	0.001	0.000	0.000	0.000	0.000
193	A	347	ASP	-1	-0.872	-0.946	61.948	0.006	0.006	0.000	0.000	0.000	0.000
194	A	348	ALA	0	-0.077	-0.030	60.073	0.001	0.001	0.000	0.000	0.000	0.000
195	A	349	LYS	1	0.864	0.949	60.797	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	350	TYR	0	0.070	0.015	63.492	0.001	0.001	0.000	0.000	0.000	0.000
197	A	351	LYS	1	0.951	0.974	56.010	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	352	CYS	0	-0.043	0.008	61.000	0.000	0.000	0.000	0.000	0.000	0.000
199	A	353	ILE	0	0.056	0.029	58.026	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	354	PRO	0	-0.015	0.012	61.730	0.000	0.000	0.000	0.000	0.000	0.000
201	A	355	PHE	0	0.051	0.028	64.942	0.000	0.000	0.000	0.000	0.000	0.000
202	A	356	ASP	-1	-0.828	-0.897	66.566	0.006	0.006	0.000	0.000	0.000	0.000
203	A	357	TRP	0	0.047	0.005	69.106	0.001	0.001	0.000	0.000	0.000	0.000
204	A	358	SER	0	-0.046	-0.032	65.613	0.001	0.001	0.000	0.000	0.000	0.000
205	A	359	SER	0	0.009	-0.010	65.854	0.001	0.001	0.000	0.000	0.000	0.000
206	A	360	LEU	0	-0.027	-0.001	67.012	0.001	0.001	0.000	0.000	0.000	0.000
207	A	361	ASN	0	0.040	0.012	69.035	0.001	0.001	0.000	0.000	0.000	0.000
208	A	362	ILE	0	-0.037	-0.014	63.634	0.000	0.000	0.000	0.000	0.000	0.000
209	A	363	LEU	0	-0.023	0.000	67.017	0.001	0.001	0.000	0.000	0.000	0.000
210	A	364	ALA	0	0.022	-0.003	69.045	0.000	0.000	0.000	0.000	0.000	0.000
211	A	365	GLU	-1	-0.795	-0.884	67.574	0.011	0.011	0.000	0.000	0.000	0.000
212	A	366	LEU	0	-0.047	-0.028	64.486	0.001	0.001	0.000	0.000	0.000	0.000
213	A	367	PHE	0	0.011	-0.011	68.664	0.000	0.000	0.000	0.000	0.000	0.000
214	A	368	LEU	0	-0.011	0.000	72.091	0.000	0.000	0.000	0.000	0.000	0.000
215	A	369	LYS	1	0.831	0.900	65.066	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	370	LEU	0	-0.043	0.000	69.889	0.001	0.001	0.000	0.000	0.000	0.000
217	A	371	ALA	0	-0.010	0.010	71.358	0.000	0.000	0.000	0.000	0.000	0.000
218	A	372	VAL	0	0.033	0.008	74.161	0.000	0.000	0.000	0.000	0.000	0.000
219	A	373	SER	0	-0.023	0.002	76.324	0.000	0.000	0.000	0.000	0.000	0.000
220	A	374	GLU	-1	-0.744	-0.876	77.261	0.012	0.012	0.000	0.000	0.000	0.000
221	A	375	VAL	0	-0.034	-0.022	78.952	0.000	0.000	0.000	0.000	0.000	0.000
222	A	376	ASP	-1	-0.909	-0.965	77.775	0.011	0.011	0.000	0.000	0.000	0.000
223	A	377	GLY	0	0.014	0.010	75.786	0.000	0.000	0.000	0.000	0.000	0.000
224	A	378	ILE	0	0.006	0.002	76.673	0.000	0.000	0.000	0.000	0.000	0.000
225	A	379	LYS	1	0.759	0.886	79.432	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	380	THR	0	-0.022	-0.017	73.969	0.000	0.000	0.000	0.000	0.000	0.000
227	A	381	ILE	0	0.028	0.024	74.223	0.000	0.000	0.000	0.000	0.000	0.000
228	A	382	LYS	1	0.829	0.915	76.263	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	383	LYS	1	0.920	0.973	77.377	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	384	CYS	0	-0.037	-0.011	73.057	0.000	0.000	0.000	0.000	0.000	0.000
231	A	385	ALA	0	0.006	-0.008	75.260	0.000	0.000	0.000	0.000	0.000	0.000
232	A	386	ARG	1	0.780	0.888	76.705	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	387	TRP	0	0.071	0.041	70.774	0.000	0.000	0.000	0.000	0.000	0.000
234	A	388	ILE	0	0.014	0.017	72.034	0.000	0.000	0.000	0.000	0.000	0.000
235	A	389	GLN	0	0.022	0.003	75.535	0.000	0.000	0.000	0.000	0.000	0.000
236	A	390	ARG	1	0.891	0.949	74.322	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	391	ARG	1	0.859	0.950	79.140	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	392	GLU	-1	-0.788	-0.884	77.844	0.006	0.006	0.000	0.000	0.000	0.000
239	A	393	SER	0	-0.032	-0.015	80.777	0.000	0.000	0.000	0.000	0.000	0.000
240	A	394	GLN	0	-0.055	-0.027	83.782	0.000	0.000	0.000	0.000	0.000	0.000
241	A	395	THR	0	0.074	0.019	84.072	0.000	0.000	0.000	0.000	0.000	0.000
242	A	396	PHE	0	0.037	0.009	85.503	0.000	0.000	0.000	0.000	0.000	0.000
243	A	397	TRP	0	-0.004	0.011	85.150	0.000	0.000	0.000	0.000	0.000	0.000
244	A	398	ASP	-1	-0.797	-0.910	82.276	0.009	0.009	0.000	0.000	0.000	0.000
245	A	399	HIS	0	-0.046	-0.027	84.998	0.000	0.000	0.000	0.000	0.000	0.000
246	A	400	VAL	0	-0.019	0.005	88.239	0.000	0.000	0.000	0.000	0.000	0.000
247	A	401	PRO	0	0.017	-0.003	87.901	0.000	0.000	0.000	0.000	0.000	0.000
248	A	402	ASP	-1	-0.914	-0.955	88.302	0.006	0.006	0.000	0.000	0.000	0.000
249	A	403	ASP	-1	-0.746	-0.882	83.804	0.008	0.008	0.000	0.000	0.000	0.000
250	A	404	SER	0	-0.019	-0.004	86.813	0.000	0.000	0.000	0.000	0.000	0.000
251	A	405	GLU	-1	-0.790	-0.883	83.819	0.006	0.006	0.000	0.000	0.000	0.000
252	A	406	PHE	0	0.001	-0.019	80.676	0.000	0.000	0.000	0.000	0.000	0.000
253	A	407	ASP	-1	-0.706	-0.824	85.412	0.005	0.005	0.000	0.000	0.000	0.000
254	A	408	ASN	0	0.021	0.000	88.771	0.000	0.000	0.000	0.000	0.000	0.000
255	A	409	ARG	1	0.773	0.861	89.506	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	410	ARG	1	0.875	0.948	88.790	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	411	PHE	0	-0.016	-0.017	92.190	0.000	0.000	0.000	0.000	0.000	0.000
258	A	412	LYS	1	0.926	0.974	95.301	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	413	ASN	0	0.007	0.011	93.021	0.000	0.000	0.000	0.000	0.000	0.000
260	A	414	SER	0	0.043	0.012	95.742	0.000	0.000	0.000	0.000	0.000	0.000
261	A	415	THR	0	0.020	0.006	92.462	0.000	0.000	0.000	0.000	0.000	0.000
262	A	416	PHE	0	0.021	0.007	89.527	0.000	0.000	0.000	0.000	0.000	0.000
263	A	417	ASP	-1	-0.880	-0.930	93.341	0.003	0.003	0.000	0.000	0.000	0.000
264	A	418	SER	0	-0.058	-0.032	95.517	0.000	0.000	0.000	0.000	0.000	0.000
265	A	419	LEU	0	-0.030	0.000	89.656	0.000	0.000	0.000	0.000	0.000	0.000
266	A	420	LEU	0	0.038	0.008	92.485	0.000	0.000	0.000	0.000	0.000	0.000
267	A	421	ALA	0	0.032	0.003	92.214	0.000	0.000	0.000	0.000	0.000	0.000
268	A	422	ALA	0	0.020	0.003	88.387	0.000	0.000	0.000	0.000	0.000	0.000
269	A	423	GLU	-1	-0.797	-0.889	85.973	0.005	0.005	0.000	0.000	0.000	0.000
270	A	424	LYS	1	0.795	0.911	87.640	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	425	GLU	-1	-0.989	-0.971	88.040	0.002	0.002	0.000	0.000	0.000	0.000
272	A	426	LYS	1	0.831	0.892	82.974	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	427	SER	0	-0.039	-0.012	80.302	0.000	0.000	0.000	0.000	0.000	0.000
274	A	428	TYR	0	-0.007	-0.018	82.535	0.000	0.000	0.000	0.000	0.000	0.000
275	A	429	ASN	0	0.062	0.041	82.129	0.000	0.000	0.000	0.000	0.000	0.000
276	A	430	ILE	0	-0.036	-0.023	78.243	0.000	0.000	0.000	0.000	0.000	0.000
277	A	431	PRO	0	0.011	0.005	74.379	0.000	0.000	0.000	0.000	0.000	0.000
278	A	432	ILE	0	0.121	0.060	76.271	0.001	0.001	0.000	0.000	0.000	0.000
279	A	433	ASP	-1	-0.891	-0.934	72.403	0.006	0.006	0.000	0.000	0.000	0.000
280	A	434	ILE	0	-0.065	-0.036	72.489	0.001	0.001	0.000	0.000	0.000	0.000
281	A	435	ARG	1	0.821	0.898	75.386	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	436	VAL	0	0.084	0.027	77.181	0.000	0.000	0.000	0.000	0.000	0.000
283	A	437	ARG	1	0.911	0.937	71.295	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	438	LEU	0	-0.037	-0.015	76.617	0.000	0.000	0.000	0.000	0.000	0.000
285	A	439	GLY	0	0.042	0.030	79.474	0.000	0.000	0.000	0.000	0.000	0.000
286	A	440	LEU	0	0.018	0.004	76.007	0.000	0.000	0.000	0.000	0.000	0.000
287	A	441	LEU	0	-0.014	0.002	76.036	0.000	0.000	0.000	0.000	0.000	0.000
288	A	442	ARG	1	0.808	0.905	79.081	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	443	LEU	0	0.012	0.018	81.973	0.000	0.000	0.000	0.000	0.000	0.000
290	A	444	ASN	0	-0.035	-0.021	77.141	0.000	0.000	0.000	0.000	0.000	0.000
291	A	445	THR	0	-0.157	-0.090	81.506	0.000	0.000	0.000	0.000	0.000	0.000
292	A	446	ASP	-1	-0.839	-0.902	84.223	0.008	0.008	0.000	0.000	0.000	0.000
293	A	447	ASN	0	-0.014	0.010	86.315	0.000	0.000	0.000	0.000	0.000	0.000
294	A	448	LEU	0	0.060	0.012	87.235	0.000	0.000	0.000	0.000	0.000	0.000
295	A	449	VAL	0	0.002	-0.004	88.978	0.000	0.000	0.000	0.000	0.000	0.000
296	A	450	GLU	-1	-0.839	-0.909	86.579	0.006	0.006	0.000	0.000	0.000	0.000
297	A	451	ALA	0	0.017	0.013	84.458	0.000	0.000	0.000	0.000	0.000	0.000
298	A	452	LEU	0	0.013	0.020	85.298	0.000	0.000	0.000	0.000	0.000	0.000
299	A	453	ASN	0	-0.060	-0.044	87.679	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	454	HIS	0	-0.035	-0.012	82.653	0.000	0.000	0.000	0.000	0.000	0.000
301	A	455	PHE	0	0.073	0.029	80.392	0.000	0.000	0.000	0.000	0.000	0.000
302	A	456	GLN	0	-0.013	-0.006	84.252	0.000	0.000	0.000	0.000	0.000	0.000
303	A	457	CYS	0	-0.039	-0.020	83.723	0.000	0.000	0.000	0.000	0.000	0.000
304	A	458	LEU	0	0.006	0.004	79.500	0.000	0.000	0.000	0.000	0.000	0.000
305	A	459	TYR	0	-0.074	-0.024	83.275	0.000	0.000	0.000	0.000	0.000	0.000
306	A	460	ASP	-1	-0.977	-0.977	85.529	0.003	0.003	0.000	0.000	0.000	0.000
307	A	461	GLU	-1	-0.970	-0.977	80.248	0.003	0.003	0.000	0.000	0.000	0.000
308	A	462	THR	0	-0.084	-0.076	79.565	0.000	0.000	0.000	0.000	0.000	0.000
309	A	463	PHE	0	0.003	-0.009	80.442	0.000	0.000	0.000	0.000	0.000	0.000
310	A	464	SER	0	-0.026	-0.015	78.341	0.000	0.000	0.000	0.000	0.000	0.000
311	A	465	ASP	-1	-0.930	-0.931	76.064	0.002	0.002	0.000	0.000	0.000	0.000
312	A	466	VAL	0	0.001	0.005	75.436	0.000	0.000	0.000	0.000	0.000	0.000
313	A	467	ALA	0	0.051	0.027	76.863	0.000	0.000	0.000	0.000	0.000	0.000
314	A	468	ASP	-1	-0.879	-0.959	72.763	0.006	0.006	0.000	0.000	0.000	0.000
315	A	469	LEU	0	0.018	0.011	74.186	0.001	0.001	0.000	0.000	0.000	0.000
316	A	470	TYR	0	-0.017	-0.010	77.375	0.000	0.000	0.000	0.000	0.000	0.000
317	A	471	PHE	0	0.029	0.019	75.294	0.000	0.000	0.000	0.000	0.000	0.000
318	A	472	GLU	-1	-0.957	-0.972	73.628	0.009	0.009	0.000	0.000	0.000	0.000
319	A	473	ALA	0	0.009	-0.001	77.411	0.000	0.000	0.000	0.000	0.000	0.000
320	A	474	ALA	0	0.039	0.021	80.681	0.000	0.000	0.000	0.000	0.000	0.000
321	A	475	THR	0	-0.054	-0.035	78.146	0.000	0.000	0.000	0.000	0.000	0.000
322	A	476	ALA	0	-0.029	-0.013	78.920	0.000	0.000	0.000	0.000	0.000	0.000
323	A	477	LEU	0	-0.012	-0.003	80.495	0.000	0.000	0.000	0.000	0.000	0.000
324	A	478	THR	0	-0.003	-0.017	82.442	0.000	0.000	0.000	0.000	0.000	0.000
325	A	479	ARG	1	0.879	0.946	74.998	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	480	ALA	0	-0.033	0.004	81.984	0.000	0.000	0.000	0.000	0.000	0.000
327	A	481	GLU	-1	-0.949	-0.982	84.189	0.009	0.009	0.000	0.000	0.000	0.000
328	A	482	LYS	1	0.766	0.887	86.952	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	483	TYR	0	0.073	0.005	87.188	0.000	0.000	0.000	0.000	0.000	0.000
330	A	484	LYS	1	0.912	0.952	89.973	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	485	GLU	-1	-0.828	-0.923	89.169	0.006	0.006	0.000	0.000	0.000	0.000
332	A	486	ALA	0	0.022	0.016	85.731	0.000	0.000	0.000	0.000	0.000	0.000
333	A	487	ILE	0	-0.006	-0.001	86.658	0.000	0.000	0.000	0.000	0.000	0.000
334	A	488	ASP	-1	-0.899	-0.953	88.820	0.005	0.005	0.000	0.000	0.000	0.000
335	A	489	PHE	0	-0.078	-0.046	83.873	0.000	0.000	0.000	0.000	0.000	0.000
336	A	490	PHE	0	0.031	0.003	81.161	0.000	0.000	0.000	0.000	0.000	0.000
337	A	491	THR	0	-0.033	-0.010	84.989	0.000	0.000	0.000	0.000	0.000	0.000
338	A	492	PRO	0	0.015	0.010	85.002	0.000	0.000	0.000	0.000	0.000	0.000
339	A	493	LEU	0	-0.007	-0.003	80.205	0.000	0.000	0.000	0.000	0.000	0.000
340	A	494	LEU	0	-0.025	0.003	82.636	0.000	0.000	0.000	0.000	0.000	0.000
341	A	495	SER	0	-0.113	-0.056	85.039	0.000	0.000	0.000	0.000	0.000	0.000
342	A	496	LEU	0	-0.011	0.000	79.612	0.000	0.000	0.000	0.000	0.000	0.000
343	A	497	GLU	-1	-0.799	-0.896	80.113	0.002	0.002	0.000	0.000	0.000	0.000
344	A	498	GLU	-1	-0.999	-0.990	72.974	0.003	0.003	0.000	0.000	0.000	0.000
345	A	499	TRP	0	0.027	0.008	75.346	0.001	0.001	0.000	0.000	0.000	0.000
346	A	500	ARG	1	0.758	0.873	79.075	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	501	THR	0	0.002	-0.034	76.306	0.000	0.000	0.000	0.000	0.000	0.000
348	A	502	THR	0	0.000	-0.030	77.527	0.000	0.000	0.000	0.000	0.000	0.000
349	A	503	ASP	-1	-0.883	-0.904	75.153	0.007	0.007	0.000	0.000	0.000	0.000
350	A	504	VAL	0	0.008	-0.001	78.281	0.000	0.000	0.000	0.000	0.000	0.000
351	A	505	PHE	0	-0.017	-0.021	81.338	0.000	0.000	0.000	0.000	0.000	0.000
352	A	506	LYS	1	0.826	0.909	78.990	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	507	PRO	0	-0.004	0.003	81.158	0.000	0.000	0.000	0.000	0.000	0.000
354	A	508	LEU	0	0.033	0.032	84.238	0.000	0.000	0.000	0.000	0.000	0.000
355	A	509	ALA	0	0.021	0.021	86.884	0.000	0.000	0.000	0.000	0.000	0.000
356	A	510	ARG	1	0.843	0.914	84.015	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	511	CYS	0	-0.046	-0.027	86.696	0.000	0.000	0.000	0.000	0.000	0.000
358	A	512	TYR	0	0.006	0.000	89.510	0.000	0.000	0.000	0.000	0.000	0.000
359	A	513	LYS	1	0.832	0.922	90.003	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	514	GLU	-1	-0.809	-0.891	89.114	0.008	0.008	0.000	0.000	0.000	0.000
361	A	515	ILE	0	-0.112	-0.047	92.996	0.000	0.000	0.000	0.000	0.000	0.000
362	A	516	GLU	-1	-0.934	-0.952	95.702	0.006	0.006	0.000	0.000	0.000	0.000
363	A	517	SER	0	-0.044	-0.012	96.351	0.000	0.000	0.000	0.000	0.000	0.000
364	A	518	TYR	0	-0.033	-0.043	95.923	0.000	0.000	0.000	0.000	0.000	0.000
365	A	519	GLU	-1	-0.862	-0.918	96.561	0.005	0.005	0.000	0.000	0.000	0.000
366	A	520	THR	0	0.041	0.010	94.852	0.000	0.000	0.000	0.000	0.000	0.000
367	A	521	ALA	0	-0.035	-0.005	92.307	0.000	0.000	0.000	0.000	0.000	0.000
368	A	522	LYS	1	0.985	1.005	91.659	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	523	GLU	-1	-0.918	-0.958	91.871	0.004	0.004	0.000	0.000	0.000	0.000
370	A	524	PHE	0	-0.010	-0.012	87.974	0.000	0.000	0.000	0.000	0.000	0.000
371	A	525	TYR	0	0.051	0.021	85.320	0.000	0.000	0.000	0.000	0.000	0.000
372	A	526	GLU	-1	-0.940	-0.962	87.170	0.004	0.004	0.000	0.000	0.000	0.000
373	A	527	LEU	0	-0.114	-0.061	86.333	0.000	0.000	0.000	0.000	0.000	0.000
374	A	528	ALA	0	-0.009	-0.008	83.345	0.000	0.000	0.000	0.000	0.000	0.000
375	A	529	ILE	0	0.008	0.002	82.659	0.000	0.000	0.000	0.000	0.000	0.000
376	A	530	LYS	1	0.815	0.931	83.415	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	531	SER	0	-0.039	-0.005	79.012	0.000	0.000	0.000	0.000	0.000	0.000
378	A	532	GLU	-1	-0.841	-0.917	77.070	0.007	0.007	0.000	0.000	0.000	0.000
379	A	533	PRO	0	-0.012	-0.003	78.179	0.000	0.000	0.000	0.000	0.000	0.000
380	A	534	ASP	-1	-0.799	-0.883	79.074	0.008	0.008	0.000	0.000	0.000	0.000
381	A	535	ASP	-1	-0.860	-0.937	80.413	0.008	0.008	0.000	0.000	0.000	0.000
382	A	536	LEU	0	-0.096	-0.047	78.953	0.000	0.000	0.000	0.000	0.000	0.000
383	A	537	ASP	-1	-0.819	-0.960	82.502	0.008	0.008	0.000	0.000	0.000	0.000
384	A	538	ILE	0	0.077	0.066	84.474	0.000	0.000	0.000	0.000	0.000	0.000
385	A	539	ARG	1	0.886	0.941	85.090	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	540	VAL	0	-0.090	-0.040	86.439	0.000	0.000	0.000	0.000	0.000	0.000
387	A	541	SER	0	0.100	0.049	89.061	0.000	0.000	0.000	0.000	0.000	0.000
388	A	542	LEU	0	-0.016	-0.005	90.835	0.000	0.000	0.000	0.000	0.000	0.000
389	A	543	ALA	0	-0.050	-0.033	92.244	0.000	0.000	0.000	0.000	0.000	0.000
390	A	544	GLU	-1	-0.757	-0.904	91.610	0.006	0.006	0.000	0.000	0.000	0.000
391	A	545	VAL	0	-0.115	-0.077	95.021	0.000	0.000	0.000	0.000	0.000	0.000
392	A	546	TYR	0	-0.073	-0.026	96.777	0.000	0.000	0.000	0.000	0.000	0.000
393	A	547	TYR	0	0.030	0.027	96.576	0.000	0.000	0.000	0.000	0.000	0.000
394	A	548	ARG	1	0.804	0.905	99.724	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	549	LEU	0	-0.090	-0.047	100.741	0.000	0.000	0.000	0.000	0.000	0.000
396	A	550	ASN	0	0.070	0.042	102.038	0.000	0.000	0.000	0.000	0.000	0.000
397	A	551	ASP	-1	-0.851	-0.944	103.165	0.005	0.005	0.000	0.000	0.000	0.000
398	A	552	PRO	0	-0.045	-0.012	104.326	0.000	0.000	0.000	0.000	0.000	0.000
399	A	553	GLU	-1	-0.873	-0.923	103.922	0.004	0.004	0.000	0.000	0.000	0.000
400	A	554	THR	0	-0.019	-0.022	99.363	0.000	0.000	0.000	0.000	0.000	0.000
401	A	555	PHE	0	-0.007	0.000	99.529	0.000	0.000	0.000	0.000	0.000	0.000
402	A	556	LYS	1	0.797	0.869	99.127	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	557	HIS	0	0.043	0.012	96.817	0.000	0.000	0.000	0.000	0.000	0.000
404	A	558	MET	0	0.015	0.015	94.545	0.000	0.000	0.000	0.000	0.000	0.000
405	A	559	LEU	0	-0.021	-0.009	93.548	0.000	0.000	0.000	0.000	0.000	0.000
406	A	560	VAL	0	-0.087	-0.038	93.127	0.000	0.000	0.000	0.000	0.000	0.000
407	A	561	ASP	-1	-0.959	-0.962	88.997	0.006	0.006	0.000	0.000	0.000	0.000

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