FMO DATABASE

FMODB ID: K29Q3

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6436023.089875
FMO2-HF: Nuclear repulsion	6268517.182342
FMO2-HF: Total energy	-167505.907532
FMO2-MP2: Total energy	-167996.453701

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.
-7.319	-1.405	2.028	-3.333	-4.608	-0.021

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 : 0.032 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	133	SER	0	0.045	0.026	2.966	-4.960	-2.395	0.129	-1.205	-1.488	-0.003
4	A	134	GLN	0	0.026	0.005	2.478	-3.903	-0.828	1.900	-2.029	-2.946	-0.018
5	A	135	ALA	0	0.010	0.010	4.193	0.693	0.967	-0.001	-0.099	-0.174	0.000
6	A	136	ASN	0	-0.048	-0.031	6.170	0.633	0.633	0.000	0.000	0.000	0.000
7	A	137	GLU	-1	-0.824	-0.905	7.755	-0.839	-0.839	0.000	0.000	0.000	0.000
8	A	138	ALA	0	-0.022	-0.023	8.366	0.172	0.172	0.000	0.000	0.000	0.000
9	A	139	PHE	0	-0.033	-0.019	9.605	0.100	0.100	0.000	0.000	0.000	0.000
10	A	140	VAL	0	-0.003	0.004	12.212	0.064	0.064	0.000	0.000	0.000	0.000
11	A	141	ARG	1	0.774	0.889	11.748	0.720	0.720	0.000	0.000	0.000	0.000
12	A	142	ASN	0	-0.013	-0.006	15.529	0.023	0.023	0.000	0.000	0.000	0.000
13	A	143	ASP	-1	-0.884	-0.929	17.907	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	144	LEU	0	0.015	-0.005	19.727	0.010	0.010	0.000	0.000	0.000	0.000
15	A	145	GLN	0	0.025	0.020	20.119	0.002	0.002	0.000	0.000	0.000	0.000
16	A	146	VAL	0	-0.048	-0.028	17.465	0.016	0.016	0.000	0.000	0.000	0.000
17	A	147	ALA	0	0.025	0.019	15.606	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	148	GLU	-1	-0.689	-0.842	15.069	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	149	ARG	1	0.815	0.881	16.713	0.108	0.108	0.000	0.000	0.000	0.000
20	A	150	LEU	0	-0.010	-0.002	11.972	0.035	0.035	0.000	0.000	0.000	0.000
21	A	151	PHE	0	-0.018	-0.003	11.483	0.005	0.005	0.000	0.000	0.000	0.000
22	A	152	ASN	0	-0.019	-0.008	12.200	0.073	0.073	0.000	0.000	0.000	0.000
23	A	153	GLU	-1	-0.794	-0.898	12.987	0.116	0.116	0.000	0.000	0.000	0.000
24	A	154	VAL	0	-0.044	-0.008	6.884	0.060	0.060	0.000	0.000	0.000	0.000
25	A	155	ILE	0	-0.018	-0.011	9.539	0.193	0.193	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.766	0.876	11.272	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	157	LYS	1	0.781	0.894	7.607	-1.227	-1.227	0.000	0.000	0.000	0.000
28	A	158	ASP	-1	-0.841	-0.916	8.191	1.402	1.402	0.000	0.000	0.000	0.000
29	A	159	ALA	0	0.021	0.002	11.381	0.023	0.023	0.000	0.000	0.000	0.000
30	A	160	ARG	1	0.918	0.972	13.318	-0.439	-0.439	0.000	0.000	0.000	0.000
31	A	161	ASN	0	0.056	0.013	9.651	0.081	0.081	0.000	0.000	0.000	0.000
32	A	162	PHE	0	0.005	0.009	13.789	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	163	ALA	0	0.102	0.043	14.041	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	164	ALA	0	-0.024	0.001	13.476	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	165	TYR	0	0.004	-0.015	15.428	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	166	GLU	-1	-0.934	-0.962	18.664	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	167	THR	0	0.037	0.003	16.829	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	168	LEU	0	-0.029	-0.024	17.670	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	169	GLY	0	0.031	0.012	20.795	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	170	ASP	-1	-0.837	-0.910	22.398	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	171	ILE	0	-0.023	-0.013	21.004	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	172	TYR	0	-0.044	-0.025	22.572	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	173	GLN	0	-0.003	-0.005	26.400	0.000	0.000	0.000	0.000	0.000	0.000
44	A	174	LEU	0	-0.011	-0.002	25.258	0.001	0.001	0.000	0.000	0.000	0.000
45	A	175	GLN	0	-0.100	-0.041	25.346	0.004	0.004	0.000	0.000	0.000	0.000
46	A	176	GLY	0	0.021	0.009	29.701	0.003	0.003	0.000	0.000	0.000	0.000
47	A	177	ARG	1	0.890	0.957	29.347	0.026	0.026	0.000	0.000	0.000	0.000
48	A	178	LEU	0	0.082	0.027	29.896	0.003	0.003	0.000	0.000	0.000	0.000
49	A	179	ASN	0	0.041	0.018	31.005	0.007	0.007	0.000	0.000	0.000	0.000
50	A	180	ASP	-1	-0.864	-0.926	26.650	0.015	0.015	0.000	0.000	0.000	0.000
51	A	181	CYS	0	-0.059	-0.007	26.224	0.008	0.008	0.000	0.000	0.000	0.000
52	A	182	CYS	0	0.016	0.017	26.606	0.009	0.009	0.000	0.000	0.000	0.000
53	A	183	ASN	0	-0.032	-0.041	27.148	0.015	0.015	0.000	0.000	0.000	0.000
54	A	184	SER	0	-0.010	-0.005	22.503	0.014	0.014	0.000	0.000	0.000	0.000
55	A	185	TRP	0	0.023	0.006	22.918	0.021	0.021	0.000	0.000	0.000	0.000
56	A	186	PHE	0	0.006	0.005	24.673	0.013	0.013	0.000	0.000	0.000	0.000
57	A	187	LEU	0	-0.036	-0.011	21.875	0.013	0.013	0.000	0.000	0.000	0.000
58	A	188	ALA	0	0.030	0.017	20.662	0.019	0.019	0.000	0.000	0.000	0.000
59	A	189	ALA	0	0.068	0.038	21.681	0.018	0.018	0.000	0.000	0.000	0.000
60	A	190	HIS	1	0.753	0.862	23.616	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	191	LEU	0	-0.065	-0.024	16.752	0.024	0.024	0.000	0.000	0.000	0.000
62	A	192	ASN	0	0.010	0.002	20.217	0.024	0.024	0.000	0.000	0.000	0.000
63	A	193	ALA	0	0.017	0.013	21.908	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	194	SER	0	0.033	0.010	25.248	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	195	ASP	-1	-0.850	-0.912	24.813	0.036	0.036	0.000	0.000	0.000	0.000
66	A	196	TRP	0	0.011	-0.009	26.810	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	197	GLU	-1	-0.781	-0.879	29.589	0.018	0.018	0.000	0.000	0.000	0.000
68	A	198	PHE	0	-0.022	-0.007	23.573	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	199	TRP	0	-0.041	-0.048	27.545	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	200	LYS	1	0.810	0.883	29.854	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	201	ILE	0	0.026	0.018	28.625	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	202	VAL	0	0.001	-0.002	27.373	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	203	ALA	0	-0.046	-0.021	30.514	0.000	0.000	0.000	0.000	0.000	0.000
74	A	204	ILE	0	-0.010	-0.007	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	205	LEU	0	0.043	0.037	30.151	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	206	SER	0	-0.039	-0.044	32.798	0.001	0.001	0.000	0.000	0.000	0.000
77	A	207	ALA	0	-0.067	-0.039	34.954	0.000	0.000	0.000	0.000	0.000	0.000
78	A	208	ASP	-1	-0.882	-0.945	37.151	0.009	0.009	0.000	0.000	0.000	0.000
79	A	209	LEU	0	-0.074	-0.036	33.533	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	210	ASP	-1	-0.819	-0.909	37.895	0.020	0.020	0.000	0.000	0.000	0.000
81	A	211	HIS	0	0.013	0.036	35.226	0.005	0.005	0.000	0.000	0.000	0.000
82	A	212	VAL	0	0.012	-0.015	37.434	0.005	0.005	0.000	0.000	0.000	0.000
83	A	213	ARG	1	0.942	0.957	38.253	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	214	GLN	0	0.008	0.007	31.090	0.000	0.000	0.000	0.000	0.000	0.000
85	A	215	ALA	0	0.051	0.037	34.703	0.003	0.003	0.000	0.000	0.000	0.000
86	A	216	ILE	0	-0.011	-0.006	36.604	0.002	0.002	0.000	0.000	0.000	0.000
87	A	217	TYR	0	-0.012	0.009	30.482	0.005	0.005	0.000	0.000	0.000	0.000
88	A	218	CYS	0	0.014	0.032	31.743	0.007	0.007	0.000	0.000	0.000	0.000
89	A	219	PHE	0	0.088	0.036	33.399	0.002	0.002	0.000	0.000	0.000	0.000
90	A	220	SER	0	-0.119	-0.077	35.803	0.001	0.001	0.000	0.000	0.000	0.000
91	A	221	ARG	1	0.888	0.953	30.934	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	222	VAL	0	0.049	0.029	32.913	0.002	0.002	0.000	0.000	0.000	0.000
93	A	223	ILE	0	0.007	0.002	34.128	0.000	0.000	0.000	0.000	0.000	0.000
94	A	224	SER	0	-0.090	-0.039	33.868	0.001	0.001	0.000	0.000	0.000	0.000
95	A	225	LEU	0	-0.061	-0.014	29.934	0.004	0.004	0.000	0.000	0.000	0.000
96	A	226	ASN	0	0.019	0.008	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	227	PRO	0	0.020	0.001	36.523	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	228	MET	0	-0.032	-0.001	39.747	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	229	GLU	-1	-0.832	-0.886	36.784	0.019	0.019	0.000	0.000	0.000	0.000
100	A	230	TRP	0	0.055	0.008	39.664	0.002	0.002	0.000	0.000	0.000	0.000
101	A	231	GLU	-1	-0.821	-0.906	38.384	0.015	0.015	0.000	0.000	0.000	0.000
102	A	232	SER	0	0.032	0.004	37.266	0.001	0.001	0.000	0.000	0.000	0.000
103	A	233	ILE	0	-0.044	-0.020	39.563	0.002	0.002	0.000	0.000	0.000	0.000
104	A	234	TYR	0	0.028	0.040	42.567	0.000	0.000	0.000	0.000	0.000	0.000
105	A	235	ARG	1	0.886	0.941	39.085	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	236	ARG	1	0.869	0.953	39.662	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	237	SER	0	-0.045	-0.042	42.163	0.000	0.000	0.000	0.000	0.000	0.000
108	A	238	MET	0	0.071	0.032	45.803	0.000	0.000	0.000	0.000	0.000	0.000
109	A	239	LEU	0	-0.007	0.001	40.521	0.000	0.000	0.000	0.000	0.000	0.000
110	A	240	TYR	0	-0.041	-0.026	41.688	0.003	0.003	0.000	0.000	0.000	0.000
111	A	241	LYS	1	0.853	0.941	46.206	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	242	LYS	1	0.861	0.929	44.258	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	243	THR	0	-0.108	-0.057	45.063	0.001	0.001	0.000	0.000	0.000	0.000
114	A	244	GLY	0	0.067	0.037	47.658	0.001	0.001	0.000	0.000	0.000	0.000
115	A	245	GLN	0	-0.073	-0.033	45.219	0.001	0.001	0.000	0.000	0.000	0.000
116	A	246	LEU	0	0.063	0.015	49.640	0.001	0.001	0.000	0.000	0.000	0.000
117	A	247	ALA	0	0.038	0.038	51.445	0.000	0.000	0.000	0.000	0.000	0.000
118	A	248	ARG	1	0.932	0.953	43.257	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	249	ALA	0	-0.004	0.007	47.554	0.001	0.001	0.000	0.000	0.000	0.000
120	A	250	LEU	0	0.038	0.035	49.075	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	251	ASP	-1	-0.935	-0.963	49.107	0.032	0.032	0.000	0.000	0.000	0.000
122	A	252	GLY	0	-0.082	-0.047	47.059	0.002	0.002	0.000	0.000	0.000	0.000
123	A	253	PHE	0	0.047	0.002	47.826	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	254	GLN	0	0.060	0.041	50.666	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	255	ARG	1	0.887	0.964	44.815	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	256	LEU	0	-0.010	-0.005	45.746	0.000	0.000	0.000	0.000	0.000	0.000
127	A	257	TYR	0	0.027	0.011	49.122	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	258	MET	0	-0.029	-0.012	49.126	0.000	0.000	0.000	0.000	0.000	0.000
129	A	259	TYR	0	-0.096	-0.079	43.764	0.000	0.000	0.000	0.000	0.000	0.000
130	A	260	ASN	0	-0.006	-0.014	49.557	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	261	PRO	0	0.019	0.025	51.859	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	262	TYR	0	-0.023	-0.030	54.635	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	263	ASP	-1	-0.793	-0.877	51.883	0.009	0.009	0.000	0.000	0.000	0.000
134	A	264	ALA	0	0.027	0.006	54.319	0.001	0.001	0.000	0.000	0.000	0.000
135	A	265	ASN	0	-0.045	-0.032	50.196	0.000	0.000	0.000	0.000	0.000	0.000
136	A	266	ILE	0	-0.024	-0.015	49.155	0.001	0.001	0.000	0.000	0.000	0.000
137	A	267	LEU	0	-0.008	0.006	53.242	0.001	0.001	0.000	0.000	0.000	0.000
138	A	268	ARG	1	0.954	0.983	56.831	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	269	GLU	-1	-0.792	-0.904	51.960	0.016	0.016	0.000	0.000	0.000	0.000
140	A	270	LEU	0	-0.071	-0.026	54.356	0.001	0.001	0.000	0.000	0.000	0.000
141	A	271	ALA	0	0.018	0.005	55.699	0.001	0.001	0.000	0.000	0.000	0.000
142	A	272	ILE	0	0.001	0.014	56.912	0.000	0.000	0.000	0.000	0.000	0.000
143	A	273	LEU	0	-0.002	-0.008	51.963	0.001	0.001	0.000	0.000	0.000	0.000
144	A	274	TYR	0	-0.069	-0.055	56.517	0.001	0.001	0.000	0.000	0.000	0.000
145	A	275	VAL	0	0.019	0.018	59.450	0.000	0.000	0.000	0.000	0.000	0.000
146	A	276	ASP	-1	-0.899	-0.966	56.476	0.017	0.017	0.000	0.000	0.000	0.000
147	A	277	TYR	0	-0.144	-0.088	55.825	0.002	0.002	0.000	0.000	0.000	0.000
148	A	278	ASP	-1	-0.936	-0.956	58.973	0.019	0.019	0.000	0.000	0.000	0.000
149	A	279	ARG	1	0.807	0.880	57.714	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	280	ILE	0	0.046	0.016	63.170	0.000	0.000	0.000	0.000	0.000	0.000
151	A	281	GLU	-1	-0.852	-0.938	65.644	0.016	0.016	0.000	0.000	0.000	0.000
152	A	282	ASP	-1	-0.795	-0.870	61.372	0.020	0.020	0.000	0.000	0.000	0.000
153	A	283	SER	0	-0.024	-0.026	61.934	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	284	ILE	0	0.001	0.010	63.193	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	285	GLU	-1	-0.937	-0.974	65.282	0.015	0.015	0.000	0.000	0.000	0.000
156	A	286	LEU	0	-0.043	-0.009	58.922	0.000	0.000	0.000	0.000	0.000	0.000
157	A	287	TYR	0	0.025	-0.004	61.001	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	288	MET	0	-0.002	0.012	64.933	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	289	LYS	1	0.836	0.918	64.049	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	290	VAL	0	0.014	-0.001	61.812	0.000	0.000	0.000	0.000	0.000	0.000
161	A	291	PHE	0	0.027	0.018	64.563	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	292	ASN	0	-0.009	-0.007	67.966	0.000	0.000	0.000	0.000	0.000	0.000
163	A	293	ALA	0	0.046	0.025	64.702	0.000	0.000	0.000	0.000	0.000	0.000
164	A	294	ASN	0	-0.063	-0.057	65.161	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	295	VAL	0	-0.010	0.000	68.289	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	296	GLU	-1	-0.836	-0.927	67.276	0.011	0.011	0.000	0.000	0.000	0.000
167	A	297	ARG	1	0.847	0.907	65.034	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	298	ARG	1	0.710	0.841	68.873	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	299	GLU	-1	-0.899	-0.953	72.298	0.007	0.007	0.000	0.000	0.000	0.000
170	A	300	ALA	0	-0.032	-0.009	70.022	0.000	0.000	0.000	0.000	0.000	0.000
171	A	301	ILE	0	-0.034	-0.022	68.802	0.000	0.000	0.000	0.000	0.000	0.000
172	A	302	LEU	0	-0.025	-0.007	72.559	0.000	0.000	0.000	0.000	0.000	0.000
173	A	303	ALA	0	0.091	0.049	75.093	0.000	0.000	0.000	0.000	0.000	0.000
174	A	304	ALA	0	-0.052	-0.017	72.544	0.000	0.000	0.000	0.000	0.000	0.000
175	A	305	LEU	0	-0.017	-0.022	74.632	0.000	0.000	0.000	0.000	0.000	0.000
176	A	306	GLU	-1	-0.943	-0.962	76.885	0.004	0.004	0.000	0.000	0.000	0.000
177	A	307	ASN	0	-0.029	-0.034	77.004	0.000	0.000	0.000	0.000	0.000	0.000
178	A	308	ALA	0	-0.022	-0.001	75.917	0.000	0.000	0.000	0.000	0.000	0.000
179	A	309	LEU	0	-0.043	-0.021	77.936	0.000	0.000	0.000	0.000	0.000	0.000
180	A	310	ASP	-1	-0.932	-0.951	81.412	0.003	0.003	0.000	0.000	0.000	0.000
181	A	311	SER	0	-0.125	-0.060	78.953	0.000	0.000	0.000	0.000	0.000	0.000
182	A	312	SER	0	-0.049	-0.018	80.677	0.000	0.000	0.000	0.000	0.000	0.000
183	A	337	MET	0	0.007	0.004	80.239	0.000	0.000	0.000	0.000	0.000	0.000
184	A	338	PHE	0	-0.061	-0.043	78.475	0.000	0.000	0.000	0.000	0.000	0.000
185	A	339	PRO	0	0.035	0.031	77.412	0.000	0.000	0.000	0.000	0.000	0.000
186	A	340	ASP	-1	-0.940	-0.963	72.400	0.001	0.001	0.000	0.000	0.000	0.000
187	A	341	ILE	0	0.054	0.011	70.126	0.001	0.001	0.000	0.000	0.000	0.000
188	A	342	ASN	0	-0.035	-0.017	65.793	0.000	0.000	0.000	0.000	0.000	0.000
189	A	343	TRP	0	0.097	0.029	65.947	0.001	0.001	0.000	0.000	0.000	0.000
190	A	344	LYS	1	0.964	0.987	60.065	0.000	0.000	0.000	0.000	0.000	0.000
191	A	345	LYS	1	0.947	0.976	62.369	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	346	ILE	0	0.012	0.017	64.685	0.001	0.001	0.000	0.000	0.000	0.000
193	A	347	ASP	-1	-0.823	-0.914	61.583	0.005	0.005	0.000	0.000	0.000	0.000
194	A	348	ALA	0	-0.070	-0.034	59.525	0.000	0.000	0.000	0.000	0.000	0.000
195	A	349	LYS	1	0.859	0.940	60.134	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	350	TYR	0	0.043	0.012	62.880	0.001	0.001	0.000	0.000	0.000	0.000
197	A	351	LYS	1	0.949	0.975	55.654	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	352	CYS	0	-0.017	0.015	60.208	0.000	0.000	0.000	0.000	0.000	0.000
199	A	353	ILE	0	0.044	0.034	57.574	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	354	PRO	0	-0.019	0.005	61.402	0.000	0.000	0.000	0.000	0.000	0.000
201	A	355	PHE	0	0.031	0.018	64.589	0.000	0.000	0.000	0.000	0.000	0.000
202	A	356	ASP	-1	-0.787	-0.852	66.069	0.005	0.005	0.000	0.000	0.000	0.000
203	A	357	TRP	0	0.061	0.010	68.568	0.001	0.001	0.000	0.000	0.000	0.000
204	A	358	SER	0	-0.050	-0.044	65.238	0.000	0.000	0.000	0.000	0.000	0.000
205	A	359	SER	0	-0.031	-0.048	65.045	0.001	0.001	0.000	0.000	0.000	0.000
206	A	360	LEU	0	-0.037	-0.013	66.335	0.001	0.001	0.000	0.000	0.000	0.000
207	A	361	ASN	0	0.042	0.014	68.711	0.001	0.001	0.000	0.000	0.000	0.000
208	A	362	ILE	0	-0.017	0.002	63.412	0.000	0.000	0.000	0.000	0.000	0.000
209	A	363	LEU	0	-0.005	-0.003	66.747	0.001	0.001	0.000	0.000	0.000	0.000
210	A	364	ALA	0	-0.003	-0.011	68.609	0.000	0.000	0.000	0.000	0.000	0.000
211	A	365	GLU	-1	-0.777	-0.883	67.597	0.009	0.009	0.000	0.000	0.000	0.000
212	A	366	LEU	0	-0.063	-0.026	64.243	0.000	0.000	0.000	0.000	0.000	0.000
213	A	367	PHE	0	0.027	-0.003	68.394	0.000	0.000	0.000	0.000	0.000	0.000
214	A	368	LEU	0	-0.023	-0.004	71.832	0.000	0.000	0.000	0.000	0.000	0.000
215	A	369	LYS	1	0.831	0.902	64.990	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	370	LEU	0	-0.036	0.001	69.798	0.001	0.001	0.000	0.000	0.000	0.000
217	A	371	ALA	0	-0.028	-0.002	71.192	0.000	0.000	0.000	0.000	0.000	0.000
218	A	372	VAL	0	0.047	0.026	74.236	0.000	0.000	0.000	0.000	0.000	0.000
219	A	373	SER	0	-0.067	-0.024	75.779	0.000	0.000	0.000	0.000	0.000	0.000
220	A	374	GLU	-1	-0.744	-0.883	76.966	0.010	0.010	0.000	0.000	0.000	0.000
221	A	375	VAL	0	-0.013	-0.004	78.564	0.000	0.000	0.000	0.000	0.000	0.000
222	A	376	ASP	-1	-0.871	-0.939	77.707	0.010	0.010	0.000	0.000	0.000	0.000
223	A	377	GLY	0	0.038	0.032	75.597	0.000	0.000	0.000	0.000	0.000	0.000
224	A	378	ILE	0	-0.007	-0.006	76.451	0.000	0.000	0.000	0.000	0.000	0.000
225	A	379	LYS	1	0.765	0.882	79.262	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	380	THR	0	-0.044	-0.031	73.545	0.000	0.000	0.000	0.000	0.000	0.000
227	A	381	ILE	0	0.033	0.014	73.783	0.000	0.000	0.000	0.000	0.000	0.000
228	A	382	LYS	1	0.829	0.923	75.660	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	383	LYS	1	0.909	0.965	77.057	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	384	CYS	0	-0.047	-0.013	72.570	0.000	0.000	0.000	0.000	0.000	0.000
231	A	385	ALA	0	-0.004	-0.016	74.733	0.000	0.000	0.000	0.000	0.000	0.000
232	A	386	ARG	1	0.741	0.849	76.556	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	387	TRP	0	0.062	0.041	70.282	0.000	0.000	0.000	0.000	0.000	0.000
234	A	388	ILE	0	0.026	0.016	71.671	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	389	GLN	0	-0.011	-0.005	75.355	0.000	0.000	0.000	0.000	0.000	0.000
236	A	390	ARG	1	0.878	0.955	74.235	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	391	ARG	1	0.839	0.927	79.013	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	392	GLU	-1	-0.777	-0.883	77.706	0.005	0.005	0.000	0.000	0.000	0.000
239	A	393	SER	0	-0.054	-0.039	80.675	0.000	0.000	0.000	0.000	0.000	0.000
240	A	394	GLN	0	-0.033	-0.020	83.944	0.000	0.000	0.000	0.000	0.000	0.000
241	A	395	THR	0	0.048	0.004	83.244	0.000	0.000	0.000	0.000	0.000	0.000
242	A	396	PHE	0	0.014	0.000	85.007	0.000	0.000	0.000	0.000	0.000	0.000
243	A	397	TRP	0	-0.012	0.001	85.037	0.000	0.000	0.000	0.000	0.000	0.000
244	A	398	ASP	-1	-0.786	-0.888	82.145	0.007	0.007	0.000	0.000	0.000	0.000
245	A	399	HIS	0	-0.015	-0.003	84.871	0.000	0.000	0.000	0.000	0.000	0.000
246	A	400	VAL	0	-0.025	0.003	88.234	0.000	0.000	0.000	0.000	0.000	0.000
247	A	401	PRO	0	0.027	0.003	87.704	0.000	0.000	0.000	0.000	0.000	0.000
248	A	402	ASP	-1	-0.903	-0.949	87.990	0.005	0.005	0.000	0.000	0.000	0.000
249	A	403	ASP	-1	-0.742	-0.869	83.763	0.007	0.007	0.000	0.000	0.000	0.000
250	A	404	SER	0	0.038	0.011	86.519	0.000	0.000	0.000	0.000	0.000	0.000
251	A	405	GLU	-1	-0.799	-0.876	83.394	0.005	0.005	0.000	0.000	0.000	0.000
252	A	406	PHE	0	-0.009	-0.017	80.020	0.000	0.000	0.000	0.000	0.000	0.000
253	A	407	ASP	-1	-0.675	-0.804	84.722	0.004	0.004	0.000	0.000	0.000	0.000
254	A	408	ASN	0	0.032	0.008	88.166	0.000	0.000	0.000	0.000	0.000	0.000
255	A	409	ARG	1	0.703	0.800	89.004	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	410	ARG	1	0.874	0.944	88.472	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	411	PHE	0	-0.016	-0.015	91.866	0.000	0.000	0.000	0.000	0.000	0.000
258	A	412	LYS	1	0.948	0.979	95.038	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	413	ASN	0	0.011	0.031	92.858	0.000	0.000	0.000	0.000	0.000	0.000
260	A	414	SER	0	0.042	0.004	95.207	0.000	0.000	0.000	0.000	0.000	0.000
261	A	415	THR	0	-0.016	-0.007	92.418	0.000	0.000	0.000	0.000	0.000	0.000
262	A	416	PHE	0	0.039	0.015	89.428	0.000	0.000	0.000	0.000	0.000	0.000
263	A	417	ASP	-1	-0.868	-0.931	92.788	0.003	0.003	0.000	0.000	0.000	0.000
264	A	418	SER	0	-0.067	-0.031	94.805	0.000	0.000	0.000	0.000	0.000	0.000
265	A	419	LEU	0	-0.038	-0.001	89.371	0.000	0.000	0.000	0.000	0.000	0.000
266	A	420	LEU	0	0.048	0.009	91.965	0.000	0.000	0.000	0.000	0.000	0.000
267	A	421	ALA	0	0.042	0.019	91.587	0.000	0.000	0.000	0.000	0.000	0.000
268	A	422	ALA	0	0.033	0.010	87.679	0.000	0.000	0.000	0.000	0.000	0.000
269	A	423	GLU	-1	-0.781	-0.861	85.802	0.004	0.004	0.000	0.000	0.000	0.000
270	A	424	LYS	1	0.794	0.908	87.486	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	425	GLU	-1	-0.964	-0.976	88.033	0.001	0.001	0.000	0.000	0.000	0.000
272	A	426	LYS	1	0.789	0.891	82.912	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	427	SER	0	-0.023	-0.015	79.870	0.000	0.000	0.000	0.000	0.000	0.000
274	A	428	TYR	0	-0.021	-0.039	82.492	0.000	0.000	0.000	0.000	0.000	0.000
275	A	429	ASN	0	0.050	0.028	81.574	0.000	0.000	0.000	0.000	0.000	0.000
276	A	430	ILE	0	-0.026	-0.009	77.478	0.000	0.000	0.000	0.000	0.000	0.000
277	A	431	PRO	0	0.015	0.012	73.607	0.000	0.000	0.000	0.000	0.000	0.000
278	A	432	ILE	0	0.103	0.050	76.071	0.001	0.001	0.000	0.000	0.000	0.000
279	A	433	ASP	-1	-0.864	-0.920	72.072	0.004	0.004	0.000	0.000	0.000	0.000
280	A	434	ILE	0	-0.036	-0.020	72.283	0.001	0.001	0.000	0.000	0.000	0.000
281	A	435	ARG	1	0.809	0.888	75.041	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	436	VAL	0	0.075	0.039	76.684	0.000	0.000	0.000	0.000	0.000	0.000
283	A	437	ARG	1	0.777	0.865	71.407	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	438	LEU	0	-0.026	-0.022	75.986	0.000	0.000	0.000	0.000	0.000	0.000
285	A	439	GLY	0	0.044	0.026	78.922	0.000	0.000	0.000	0.000	0.000	0.000
286	A	440	LEU	0	0.011	0.000	75.585	0.000	0.000	0.000	0.000	0.000	0.000
287	A	441	LEU	0	-0.022	-0.002	75.657	0.000	0.000	0.000	0.000	0.000	0.000
288	A	442	ARG	1	0.784	0.882	78.803	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	443	LEU	0	0.010	0.018	81.481	0.000	0.000	0.000	0.000	0.000	0.000
290	A	444	ASN	0	-0.028	-0.021	76.883	0.000	0.000	0.000	0.000	0.000	0.000
291	A	445	THR	0	-0.142	-0.082	81.003	0.000	0.000	0.000	0.000	0.000	0.000
292	A	446	ASP	-1	-0.809	-0.889	83.864	0.007	0.007	0.000	0.000	0.000	0.000
293	A	447	ASN	0	-0.026	0.007	85.924	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	448	LEU	0	0.051	0.012	87.193	0.000	0.000	0.000	0.000	0.000	0.000
295	A	449	VAL	0	-0.001	-0.002	88.460	0.000	0.000	0.000	0.000	0.000	0.000
296	A	450	GLU	-1	-0.768	-0.856	86.138	0.005	0.005	0.000	0.000	0.000	0.000
297	A	451	ALA	0	0.013	0.004	84.200	0.000	0.000	0.000	0.000	0.000	0.000
298	A	452	LEU	0	0.013	0.022	85.022	0.000	0.000	0.000	0.000	0.000	0.000
299	A	453	ASN	0	-0.049	-0.035	87.433	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	454	HIS	0	-0.091	-0.046	82.492	0.000	0.000	0.000	0.000	0.000	0.000
301	A	455	PHE	0	0.038	0.004	80.020	0.000	0.000	0.000	0.000	0.000	0.000
302	A	456	GLN	0	-0.008	-0.009	83.903	0.000	0.000	0.000	0.000	0.000	0.000
303	A	457	CYS	0	-0.047	-0.009	83.442	0.000	0.000	0.000	0.000	0.000	0.000
304	A	458	LEU	0	0.006	0.003	79.307	0.000	0.000	0.000	0.000	0.000	0.000
305	A	459	TYR	0	-0.081	-0.028	83.002	0.000	0.000	0.000	0.000	0.000	0.000
306	A	460	ASP	-1	-0.964	-0.975	85.107	0.002	0.002	0.000	0.000	0.000	0.000
307	A	461	GLU	-1	-0.943	-0.968	79.494	0.002	0.002	0.000	0.000	0.000	0.000
308	A	462	THR	0	-0.082	-0.065	79.023	0.000	0.000	0.000	0.000	0.000	0.000
309	A	463	PHE	0	0.013	0.004	79.817	0.000	0.000	0.000	0.000	0.000	0.000
310	A	464	SER	0	-0.051	-0.049	78.181	0.000	0.000	0.000	0.000	0.000	0.000
311	A	465	ASP	-1	-0.888	-0.910	75.505	0.000	0.000	0.000	0.000	0.000	0.000
312	A	466	VAL	0	0.000	0.002	74.821	0.000	0.000	0.000	0.000	0.000	0.000
313	A	467	ALA	0	0.033	0.019	76.817	0.000	0.000	0.000	0.000	0.000	0.000
314	A	468	ASP	-1	-0.855	-0.935	72.534	0.004	0.004	0.000	0.000	0.000	0.000
315	A	469	LEU	0	0.004	0.001	73.580	0.001	0.001	0.000	0.000	0.000	0.000
316	A	470	TYR	0	-0.052	-0.039	76.825	0.000	0.000	0.000	0.000	0.000	0.000
317	A	471	PHE	0	0.039	0.021	75.060	0.000	0.000	0.000	0.000	0.000	0.000
318	A	472	GLU	-1	-0.843	-0.897	73.428	0.007	0.007	0.000	0.000	0.000	0.000
319	A	473	ALA	0	0.029	0.011	76.948	0.000	0.000	0.000	0.000	0.000	0.000
320	A	474	ALA	0	0.030	0.022	80.399	0.000	0.000	0.000	0.000	0.000	0.000
321	A	475	THR	0	-0.027	-0.016	77.631	0.000	0.000	0.000	0.000	0.000	0.000
322	A	476	ALA	0	-0.051	-0.021	78.528	0.000	0.000	0.000	0.000	0.000	0.000
323	A	477	LEU	0	0.007	-0.003	80.064	0.000	0.000	0.000	0.000	0.000	0.000
324	A	478	THR	0	-0.024	-0.030	82.020	0.000	0.000	0.000	0.000	0.000	0.000
325	A	479	ARG	1	0.852	0.925	75.520	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	480	ALA	0	-0.012	0.011	81.501	0.000	0.000	0.000	0.000	0.000	0.000
327	A	481	GLU	-1	-0.885	-0.908	83.968	0.008	0.008	0.000	0.000	0.000	0.000
328	A	482	LYS	1	0.772	0.883	86.577	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	483	TYR	0	0.029	-0.047	86.134	0.000	0.000	0.000	0.000	0.000	0.000
330	A	484	LYS	1	0.903	0.955	89.419	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	485	GLU	-1	-0.828	-0.923	88.723	0.005	0.005	0.000	0.000	0.000	0.000
332	A	486	ALA	0	0.001	-0.001	85.335	0.000	0.000	0.000	0.000	0.000	0.000
333	A	487	ILE	0	-0.003	-0.002	86.071	0.000	0.000	0.000	0.000	0.000	0.000
334	A	488	ASP	-1	-0.892	-0.937	88.217	0.003	0.003	0.000	0.000	0.000	0.000
335	A	489	PHE	0	-0.062	-0.027	83.440	0.000	0.000	0.000	0.000	0.000	0.000
336	A	490	PHE	0	0.030	0.002	80.712	0.000	0.000	0.000	0.000	0.000	0.000
337	A	491	THR	0	-0.008	-0.004	84.452	0.000	0.000	0.000	0.000	0.000	0.000
338	A	492	PRO	0	0.011	0.008	84.358	0.000	0.000	0.000	0.000	0.000	0.000
339	A	493	LEU	0	0.023	0.024	79.700	0.000	0.000	0.000	0.000	0.000	0.000
340	A	494	LEU	0	-0.020	0.012	82.639	0.000	0.000	0.000	0.000	0.000	0.000
341	A	495	SER	0	-0.079	-0.051	84.792	0.000	0.000	0.000	0.000	0.000	0.000
342	A	496	LEU	0	-0.020	-0.009	79.092	0.000	0.000	0.000	0.000	0.000	0.000
343	A	497	GLU	-1	-0.820	-0.894	79.616	0.000	0.000	0.000	0.000	0.000	0.000
344	A	498	GLU	-1	-0.984	-0.987	72.852	0.001	0.001	0.000	0.000	0.000	0.000
345	A	499	TRP	0	0.036	0.015	74.847	0.001	0.001	0.000	0.000	0.000	0.000
346	A	500	ARG	1	0.706	0.833	78.775	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	501	THR	0	-0.022	-0.041	75.906	0.000	0.000	0.000	0.000	0.000	0.000
348	A	502	THR	0	-0.003	-0.029	77.533	0.000	0.000	0.000	0.000	0.000	0.000
349	A	503	ASP	-1	-0.862	-0.901	74.769	0.005	0.005	0.000	0.000	0.000	0.000
350	A	504	VAL	0	-0.001	-0.005	78.064	0.000	0.000	0.000	0.000	0.000	0.000
351	A	505	PHE	0	-0.011	-0.014	81.239	0.000	0.000	0.000	0.000	0.000	0.000
352	A	506	LYS	1	0.796	0.886	79.376	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	507	PRO	0	-0.014	-0.001	80.837	0.000	0.000	0.000	0.000	0.000	0.000
354	A	508	LEU	0	0.010	0.023	83.912	0.000	0.000	0.000	0.000	0.000	0.000
355	A	509	ALA	0	0.007	0.012	86.827	0.000	0.000	0.000	0.000	0.000	0.000
356	A	510	ARG	1	0.846	0.909	84.170	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	511	CYS	0	-0.053	-0.031	86.368	0.000	0.000	0.000	0.000	0.000	0.000
358	A	512	TYR	0	0.008	-0.001	89.248	0.000	0.000	0.000	0.000	0.000	0.000
359	A	513	LYS	1	0.837	0.920	89.907	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	514	GLU	-1	-0.804	-0.876	89.091	0.006	0.006	0.000	0.000	0.000	0.000
361	A	515	ILE	0	-0.081	-0.034	92.616	0.000	0.000	0.000	0.000	0.000	0.000
362	A	516	GLU	-1	-0.920	-0.934	95.568	0.005	0.005	0.000	0.000	0.000	0.000
363	A	517	SER	0	-0.042	-0.009	95.545	0.000	0.000	0.000	0.000	0.000	0.000
364	A	518	TYR	0	-0.054	-0.082	95.636	0.000	0.000	0.000	0.000	0.000	0.000
365	A	519	GLU	-1	-0.888	-0.934	96.713	0.003	0.003	0.000	0.000	0.000	0.000
366	A	520	THR	0	0.027	0.010	94.265	0.000	0.000	0.000	0.000	0.000	0.000
367	A	521	ALA	0	-0.038	0.000	91.830	0.000	0.000	0.000	0.000	0.000	0.000
368	A	522	LYS	1	0.948	0.992	91.071	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	523	GLU	-1	-0.905	-0.946	91.410	0.002	0.002	0.000	0.000	0.000	0.000
370	A	524	PHE	0	0.002	-0.002	87.579	0.000	0.000	0.000	0.000	0.000	0.000
371	A	525	TYR	0	0.031	-0.015	84.715	0.000	0.000	0.000	0.000	0.000	0.000
372	A	526	GLU	-1	-0.882	-0.935	86.873	0.002	0.002	0.000	0.000	0.000	0.000
373	A	527	LEU	0	-0.111	-0.044	85.840	0.000	0.000	0.000	0.000	0.000	0.000
374	A	528	ALA	0	0.017	0.006	82.927	0.000	0.000	0.000	0.000	0.000	0.000
375	A	529	ILE	0	0.026	0.015	82.322	0.000	0.000	0.000	0.000	0.000	0.000
376	A	530	LYS	1	0.757	0.878	83.291	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	531	SER	0	-0.067	-0.030	79.147	0.000	0.000	0.000	0.000	0.000	0.000
378	A	532	GLU	-1	-0.860	-0.914	77.202	0.005	0.005	0.000	0.000	0.000	0.000
379	A	533	PRO	0	-0.008	-0.009	78.385	0.000	0.000	0.000	0.000	0.000	0.000
380	A	534	ASP	-1	-0.784	-0.877	79.118	0.006	0.006	0.000	0.000	0.000	0.000
381	A	535	ASP	-1	-0.858	-0.941	80.666	0.006	0.006	0.000	0.000	0.000	0.000
382	A	536	LEU	0	-0.076	-0.034	78.500	0.000	0.000	0.000	0.000	0.000	0.000
383	A	537	ASP	-1	-0.780	-0.894	81.993	0.006	0.006	0.000	0.000	0.000	0.000
384	A	538	ILE	0	0.051	0.048	84.278	0.000	0.000	0.000	0.000	0.000	0.000
385	A	539	ARG	1	0.837	0.907	84.725	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	540	VAL	0	-0.080	-0.028	86.346	0.000	0.000	0.000	0.000	0.000	0.000
387	A	541	SER	0	0.074	0.041	88.860	0.000	0.000	0.000	0.000	0.000	0.000
388	A	542	LEU	0	-0.006	-0.002	90.498	0.000	0.000	0.000	0.000	0.000	0.000
389	A	543	ALA	0	-0.020	-0.008	92.203	0.000	0.000	0.000	0.000	0.000	0.000
390	A	544	GLU	-1	-0.751	-0.904	91.124	0.005	0.005	0.000	0.000	0.000	0.000
391	A	545	VAL	0	-0.077	-0.055	94.834	0.000	0.000	0.000	0.000	0.000	0.000
392	A	546	TYR	0	-0.004	-0.009	96.876	0.000	0.000	0.000	0.000	0.000	0.000
393	A	547	TYR	0	-0.014	-0.005	96.237	0.000	0.000	0.000	0.000	0.000	0.000
394	A	548	ARG	1	0.785	0.890	99.406	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	549	LEU	0	-0.080	-0.027	100.546	0.000	0.000	0.000	0.000	0.000	0.000
396	A	550	ASN	0	0.060	0.040	101.838	0.000	0.000	0.000	0.000	0.000	0.000
397	A	551	ASP	-1	-0.842	-0.941	102.766	0.004	0.004	0.000	0.000	0.000	0.000
398	A	552	PRO	0	-0.054	-0.026	103.979	0.000	0.000	0.000	0.000	0.000	0.000
399	A	553	GLU	-1	-0.832	-0.892	103.283	0.003	0.003	0.000	0.000	0.000	0.000
400	A	554	THR	0	-0.025	-0.037	99.313	0.000	0.000	0.000	0.000	0.000	0.000
401	A	555	PHE	0	-0.019	-0.001	99.421	0.000	0.000	0.000	0.000	0.000	0.000
402	A	556	LYS	1	0.779	0.869	99.106	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	557	HIS	0	0.029	0.007	96.853	0.000	0.000	0.000	0.000	0.000	0.000
404	A	558	MET	0	0.001	0.006	94.662	0.000	0.000	0.000	0.000	0.000	0.000
405	A	559	LEU	0	-0.027	-0.003	93.711	0.000	0.000	0.000	0.000	0.000	0.000
406	A	560	VAL	0	-0.085	-0.047	93.144	0.000	0.000	0.000	0.000	0.000	0.000
407	A	561	ASP	-1	-0.937	-0.956	88.849	0.004	0.004	0.000	0.000	0.000	0.000

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