FMO DATABASE

FMODB ID: RY948

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6423235.117826
FMO2-HF: Nuclear repulsion	6255734.534924
FMO2-HF: Total energy	-167500.582903
FMO2-MP2: Total energy	-167991.360658

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.
-6.505	-1.849	0.862	-2.17	-3.347	-0.012

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 : 0.042 / 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	0.040	0.015	3.287	-3.894	-2.048	0.006	-0.725	-1.127	0.002
4	A	134	GLN	0	0.007	0.002	2.704	-3.095	-0.438	0.857	-1.410	-2.103	-0.014
5	A	135	ALA	0	-0.008	0.006	4.534	0.537	0.690	-0.001	-0.035	-0.117	0.000
6	A	136	ASN	0	0.015	-0.007	6.481	0.314	0.314	0.000	0.000	0.000	0.000
7	A	137	GLU	-1	-0.917	-0.949	7.878	-0.822	-0.822	0.000	0.000	0.000	0.000
8	A	138	ALA	0	-0.040	-0.035	8.813	0.132	0.132	0.000	0.000	0.000	0.000
9	A	139	PHE	0	-0.049	-0.021	9.880	0.071	0.071	0.000	0.000	0.000	0.000
10	A	140	VAL	0	0.019	0.013	12.336	0.046	0.046	0.000	0.000	0.000	0.000
11	A	141	ARG	1	0.866	0.949	12.475	0.604	0.604	0.000	0.000	0.000	0.000
12	A	142	ASN	0	0.004	0.004	15.659	0.036	0.036	0.000	0.000	0.000	0.000
13	A	143	ASP	-1	-0.910	-0.943	18.066	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	144	LEU	0	0.016	-0.012	20.246	0.004	0.004	0.000	0.000	0.000	0.000
15	A	145	GLN	0	-0.009	-0.003	20.412	0.007	0.007	0.000	0.000	0.000	0.000
16	A	146	VAL	0	-0.011	0.001	17.399	0.012	0.012	0.000	0.000	0.000	0.000
17	A	147	ALA	0	-0.012	-0.003	16.177	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	148	GLU	-1	-0.762	-0.911	15.480	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	149	ARG	1	0.911	0.961	17.031	0.049	0.049	0.000	0.000	0.000	0.000
20	A	150	LEU	0	0.014	0.004	12.429	0.036	0.036	0.000	0.000	0.000	0.000
21	A	151	PHE	0	-0.059	-0.003	12.239	0.009	0.009	0.000	0.000	0.000	0.000
22	A	152	ASN	0	-0.032	-0.022	12.708	0.086	0.086	0.000	0.000	0.000	0.000
23	A	153	GLU	-1	-0.867	-0.952	12.975	0.162	0.162	0.000	0.000	0.000	0.000
24	A	154	VAL	0	-0.073	-0.026	6.821	0.058	0.058	0.000	0.000	0.000	0.000
25	A	155	ILE	0	-0.069	-0.020	9.193	0.205	0.205	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.941	0.996	11.161	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	157	LYS	1	0.857	0.943	5.846	-1.432	-1.432	0.000	0.000	0.000	0.000
28	A	158	ASP	-1	-0.918	-0.966	9.820	1.157	1.157	0.000	0.000	0.000	0.000
29	A	159	ALA	0	-0.028	-0.017	11.611	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	160	ARG	1	0.950	0.975	14.341	-0.448	-0.448	0.000	0.000	0.000	0.000
31	A	161	ASN	0	0.064	0.023	10.148	0.121	0.121	0.000	0.000	0.000	0.000
32	A	162	PHE	0	0.015	0.001	14.150	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	163	ALA	0	0.088	0.035	14.278	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	164	ALA	0	-0.003	0.005	13.905	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	165	TYR	0	0.019	-0.011	15.645	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	166	GLU	-1	-0.925	-0.959	19.239	0.013	0.013	0.000	0.000	0.000	0.000
37	A	167	THR	0	0.021	-0.004	16.843	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	168	LEU	0	-0.028	-0.025	17.671	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	169	GLY	0	0.007	-0.024	20.785	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	170	ASP	-1	-0.848	-0.926	22.511	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	171	ILE	0	-0.070	-0.013	21.051	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	172	TYR	0	-0.060	-0.051	21.868	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	173	GLN	0	0.009	0.002	26.518	0.000	0.000	0.000	0.000	0.000	0.000
44	A	174	LEU	0	-0.017	0.005	25.625	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	175	GLN	0	-0.080	-0.044	26.410	0.008	0.008	0.000	0.000	0.000	0.000
46	A	176	GLY	0	0.042	0.030	29.742	0.001	0.001	0.000	0.000	0.000	0.000
47	A	177	ARG	1	0.887	0.948	30.468	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	178	LEU	0	0.062	0.028	30.469	0.003	0.003	0.000	0.000	0.000	0.000
49	A	179	ASN	0	0.038	-0.002	30.999	0.007	0.007	0.000	0.000	0.000	0.000
50	A	180	ASP	-1	-0.909	-0.948	26.523	0.046	0.046	0.000	0.000	0.000	0.000
51	A	181	CYS	0	0.004	0.016	26.412	0.008	0.008	0.000	0.000	0.000	0.000
52	A	182	CYS	0	0.008	0.015	26.884	0.008	0.008	0.000	0.000	0.000	0.000
53	A	183	ASN	0	0.004	-0.017	26.820	0.013	0.013	0.000	0.000	0.000	0.000
54	A	184	SER	0	-0.006	-0.004	22.385	0.016	0.016	0.000	0.000	0.000	0.000
55	A	185	TRP	0	0.043	0.037	23.241	0.023	0.023	0.000	0.000	0.000	0.000
56	A	186	PHE	0	-0.022	-0.009	24.886	0.013	0.013	0.000	0.000	0.000	0.000
57	A	187	LEU	0	-0.056	-0.031	22.321	0.011	0.011	0.000	0.000	0.000	0.000
58	A	188	ALA	0	0.062	0.034	20.984	0.019	0.019	0.000	0.000	0.000	0.000
59	A	189	ALA	0	0.022	0.015	22.009	0.016	0.016	0.000	0.000	0.000	0.000
60	A	190	HIS	1	0.794	0.882	23.749	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	191	LEU	0	-0.080	-0.020	16.916	0.020	0.020	0.000	0.000	0.000	0.000
62	A	192	ASN	0	0.014	0.008	20.751	0.017	0.017	0.000	0.000	0.000	0.000
63	A	193	ALA	0	0.033	0.015	22.406	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	194	SER	0	-0.023	-0.031	25.284	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	195	ASP	-1	-0.864	-0.903	24.906	0.051	0.051	0.000	0.000	0.000	0.000
66	A	196	TRP	0	0.005	-0.022	26.872	0.003	0.003	0.000	0.000	0.000	0.000
67	A	197	GLU	-1	-0.868	-0.941	29.713	0.029	0.029	0.000	0.000	0.000	0.000
68	A	198	PHE	0	0.016	0.022	24.252	0.000	0.000	0.000	0.000	0.000	0.000
69	A	199	TRP	0	-0.028	-0.031	27.375	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	200	LYS	1	0.856	0.929	30.313	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	201	ILE	0	0.039	0.028	29.047	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	202	VAL	0	0.017	-0.001	27.818	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	203	ALA	0	-0.079	-0.051	31.027	0.001	0.001	0.000	0.000	0.000	0.000
74	A	204	ILE	0	-0.042	-0.032	34.490	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	205	LEU	0	0.072	0.055	31.125	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	206	SER	0	-0.036	-0.020	33.113	0.000	0.000	0.000	0.000	0.000	0.000
77	A	207	ALA	0	-0.101	-0.056	35.553	0.000	0.000	0.000	0.000	0.000	0.000
78	A	208	ASP	-1	-0.906	-0.944	37.131	0.020	0.020	0.000	0.000	0.000	0.000
79	A	209	LEU	0	-0.118	-0.052	33.323	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	210	ASP	-1	-0.885	-0.932	37.875	0.027	0.027	0.000	0.000	0.000	0.000
81	A	211	HIS	0	-0.010	0.011	35.434	0.004	0.004	0.000	0.000	0.000	0.000
82	A	212	VAL	0	0.045	0.004	38.025	0.003	0.003	0.000	0.000	0.000	0.000
83	A	213	ARG	1	0.942	0.953	38.704	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	214	GLN	0	0.054	0.031	31.493	0.002	0.002	0.000	0.000	0.000	0.000
85	A	215	ALA	0	0.076	0.054	35.454	0.003	0.003	0.000	0.000	0.000	0.000
86	A	216	ILE	0	-0.024	-0.014	37.007	0.001	0.001	0.000	0.000	0.000	0.000
87	A	217	TYR	0	0.005	0.002	30.709	0.004	0.004	0.000	0.000	0.000	0.000
88	A	218	CYS	0	0.014	0.033	31.045	0.004	0.004	0.000	0.000	0.000	0.000
89	A	219	PHE	0	0.061	0.024	33.688	0.001	0.001	0.000	0.000	0.000	0.000
90	A	220	SER	0	-0.115	-0.077	36.193	0.000	0.000	0.000	0.000	0.000	0.000
91	A	221	ARG	1	0.919	0.972	31.280	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	222	VAL	0	0.030	0.021	33.026	0.000	0.000	0.000	0.000	0.000	0.000
93	A	223	ILE	0	-0.017	-0.008	34.298	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	224	SER	0	-0.042	-0.015	33.993	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	225	LEU	0	-0.083	-0.021	30.108	0.001	0.001	0.000	0.000	0.000	0.000
96	A	226	ASN	0	0.021	0.015	34.021	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	227	PRO	0	0.036	0.001	36.755	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	228	MET	0	-0.024	-0.016	40.168	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	229	GLU	-1	-0.827	-0.894	37.446	0.028	0.028	0.000	0.000	0.000	0.000
100	A	230	TRP	0	0.031	0.008	40.123	0.002	0.002	0.000	0.000	0.000	0.000
101	A	231	GLU	-1	-0.864	-0.937	39.557	0.023	0.023	0.000	0.000	0.000	0.000
102	A	232	SER	0	0.036	-0.010	36.929	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	233	ILE	0	-0.028	-0.013	40.036	0.003	0.003	0.000	0.000	0.000	0.000
104	A	234	TYR	0	0.039	0.034	42.809	0.001	0.001	0.000	0.000	0.000	0.000
105	A	235	ARG	1	0.966	0.986	39.907	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	236	ARG	1	0.881	0.959	39.834	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	237	SER	0	-0.054	-0.041	42.205	0.000	0.000	0.000	0.000	0.000	0.000
108	A	238	MET	0	0.090	0.037	45.699	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	239	LEU	0	-0.057	-0.020	40.848	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	240	TYR	0	-0.066	-0.023	41.979	0.003	0.003	0.000	0.000	0.000	0.000
111	A	241	LYS	1	0.992	1.009	46.553	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	242	LYS	1	0.955	0.986	45.519	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	243	THR	0	-0.061	-0.029	45.552	0.000	0.000	0.000	0.000	0.000	0.000
114	A	244	GLY	0	0.043	0.032	48.091	0.001	0.001	0.000	0.000	0.000	0.000
115	A	245	GLN	0	-0.063	-0.030	45.291	0.001	0.001	0.000	0.000	0.000	0.000
116	A	246	LEU	0	0.095	0.034	49.888	0.001	0.001	0.000	0.000	0.000	0.000
117	A	247	ALA	0	0.061	0.042	51.420	0.000	0.000	0.000	0.000	0.000	0.000
118	A	248	ARG	1	0.872	0.935	42.917	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	249	ALA	0	0.041	0.007	48.456	0.000	0.000	0.000	0.000	0.000	0.000
120	A	250	LEU	0	0.016	0.025	49.528	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	251	ASP	-1	-0.943	-0.972	49.527	0.036	0.036	0.000	0.000	0.000	0.000
122	A	252	GLY	0	-0.096	-0.053	47.494	0.001	0.001	0.000	0.000	0.000	0.000
123	A	253	PHE	0	0.052	0.006	48.318	0.000	0.000	0.000	0.000	0.000	0.000
124	A	254	GLN	0	0.054	0.030	50.692	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	255	ARG	1	0.909	0.972	45.070	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	256	LEU	0	-0.010	-0.005	46.023	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	257	TYR	0	0.044	0.019	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	258	MET	0	-0.033	-0.005	49.175	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	259	TYR	0	-0.108	-0.067	44.071	0.000	0.000	0.000	0.000	0.000	0.000
130	A	260	ASN	0	-0.019	-0.029	49.867	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	261	PRO	0	0.048	0.026	52.067	0.000	0.000	0.000	0.000	0.000	0.000
132	A	262	TYR	0	-0.067	-0.048	55.131	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	263	ASP	-1	-0.795	-0.890	51.844	0.014	0.014	0.000	0.000	0.000	0.000
134	A	264	ALA	0	0.031	0.003	54.714	0.001	0.001	0.000	0.000	0.000	0.000
135	A	265	ASN	0	-0.056	-0.018	51.954	0.001	0.001	0.000	0.000	0.000	0.000
136	A	266	ILE	0	0.020	0.006	49.565	0.001	0.001	0.000	0.000	0.000	0.000
137	A	267	LEU	0	0.006	0.012	53.580	0.001	0.001	0.000	0.000	0.000	0.000
138	A	268	ARG	1	0.982	0.990	57.204	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	269	GLU	-1	-0.884	-0.948	52.225	0.020	0.020	0.000	0.000	0.000	0.000
140	A	270	LEU	0	-0.083	-0.028	54.794	0.001	0.001	0.000	0.000	0.000	0.000
141	A	271	ALA	0	0.022	0.003	56.038	0.001	0.001	0.000	0.000	0.000	0.000
142	A	272	ILE	0	-0.012	0.002	57.198	0.000	0.000	0.000	0.000	0.000	0.000
143	A	273	LEU	0	-0.014	-0.007	52.320	0.001	0.001	0.000	0.000	0.000	0.000
144	A	274	TYR	0	-0.038	-0.018	56.946	0.001	0.001	0.000	0.000	0.000	0.000
145	A	275	VAL	0	0.032	0.023	59.711	0.000	0.000	0.000	0.000	0.000	0.000
146	A	276	ASP	-1	-0.918	-0.959	57.672	0.021	0.021	0.000	0.000	0.000	0.000
147	A	277	TYR	0	-0.170	-0.104	55.281	0.002	0.002	0.000	0.000	0.000	0.000
148	A	278	ASP	-1	-0.929	-0.968	59.464	0.022	0.022	0.000	0.000	0.000	0.000
149	A	279	ARG	1	0.822	0.934	57.768	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	280	ILE	0	0.043	0.010	63.213	0.000	0.000	0.000	0.000	0.000	0.000
151	A	281	GLU	-1	-0.879	-0.956	65.830	0.019	0.019	0.000	0.000	0.000	0.000
152	A	282	ASP	-1	-0.803	-0.904	61.960	0.022	0.022	0.000	0.000	0.000	0.000
153	A	283	SER	0	-0.064	-0.053	61.995	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	284	ILE	0	0.006	0.010	63.373	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	285	GLU	-1	-0.936	-0.966	65.236	0.018	0.018	0.000	0.000	0.000	0.000
156	A	286	LEU	0	-0.047	-0.013	59.023	0.000	0.000	0.000	0.000	0.000	0.000
157	A	287	TYR	0	0.042	-0.007	61.995	0.000	0.000	0.000	0.000	0.000	0.000
158	A	288	MET	0	-0.010	0.005	65.242	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	289	LYS	1	0.946	0.976	63.905	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	290	VAL	0	0.013	0.004	62.291	0.000	0.000	0.000	0.000	0.000	0.000
161	A	291	PHE	0	0.040	0.024	64.922	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	292	ASN	0	-0.011	-0.012	68.620	0.000	0.000	0.000	0.000	0.000	0.000
163	A	293	ALA	0	0.005	0.007	64.892	0.000	0.000	0.000	0.000	0.000	0.000
164	A	294	ASN	0	-0.041	-0.035	65.579	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	295	VAL	0	-0.016	-0.001	68.576	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	296	GLU	-1	-0.911	-0.958	68.000	0.012	0.012	0.000	0.000	0.000	0.000
167	A	297	ARG	1	0.877	0.942	65.236	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	298	ARG	1	0.769	0.888	69.461	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	299	GLU	-1	-0.891	-0.946	72.587	0.009	0.009	0.000	0.000	0.000	0.000
170	A	300	ALA	0	-0.025	-0.004	70.496	0.000	0.000	0.000	0.000	0.000	0.000
171	A	301	ILE	0	-0.041	-0.038	69.328	0.000	0.000	0.000	0.000	0.000	0.000
172	A	302	LEU	0	-0.018	-0.006	73.061	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	303	ALA	0	0.076	0.043	75.833	0.000	0.000	0.000	0.000	0.000	0.000
174	A	304	ALA	0	-0.101	-0.042	73.076	0.000	0.000	0.000	0.000	0.000	0.000
175	A	305	LEU	0	-0.031	-0.039	75.135	0.000	0.000	0.000	0.000	0.000	0.000
176	A	306	GLU	-1	-0.928	-0.955	77.523	0.005	0.005	0.000	0.000	0.000	0.000
177	A	307	ASN	0	0.029	0.014	76.854	0.000	0.000	0.000	0.000	0.000	0.000
178	A	308	ALA	0	-0.075	-0.038	76.532	0.000	0.000	0.000	0.000	0.000	0.000
179	A	309	LEU	0	-0.044	-0.015	78.447	0.000	0.000	0.000	0.000	0.000	0.000
180	A	310	ASP	-1	-0.898	-0.937	82.064	0.004	0.004	0.000	0.000	0.000	0.000
181	A	311	SER	0	-0.154	-0.068	79.489	0.000	0.000	0.000	0.000	0.000	0.000
182	A	312	SER	0	-0.011	0.000	80.718	0.000	0.000	0.000	0.000	0.000	0.000
183	A	337	MET	0	-0.030	-0.031	81.470	0.000	0.000	0.000	0.000	0.000	0.000
184	A	338	PHE	0	-0.030	-0.005	78.599	0.000	0.000	0.000	0.000	0.000	0.000
185	A	339	PRO	0	0.048	0.023	77.490	0.000	0.000	0.000	0.000	0.000	0.000
186	A	340	ASP	-1	-0.956	-0.982	72.668	0.002	0.002	0.000	0.000	0.000	0.000
187	A	341	ILE	0	0.036	0.036	71.031	0.000	0.000	0.000	0.000	0.000	0.000
188	A	342	ASN	0	-0.007	-0.016	65.957	0.000	0.000	0.000	0.000	0.000	0.000
189	A	343	TRP	0	0.092	0.028	65.985	0.001	0.001	0.000	0.000	0.000	0.000
190	A	344	LYS	1	0.952	0.977	60.888	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	345	LYS	1	0.965	0.992	62.512	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	346	ILE	0	0.016	0.003	64.699	0.001	0.001	0.000	0.000	0.000	0.000
193	A	347	ASP	-1	-0.884	-0.961	61.943	0.007	0.007	0.000	0.000	0.000	0.000
194	A	348	ALA	0	-0.072	-0.026	60.096	0.001	0.001	0.000	0.000	0.000	0.000
195	A	349	LYS	1	0.891	0.967	60.860	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	350	TYR	0	0.052	0.006	63.556	0.000	0.000	0.000	0.000	0.000	0.000
197	A	351	LYS	1	0.937	0.967	56.218	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	352	CYS	0	-0.041	0.009	61.070	0.000	0.000	0.000	0.000	0.000	0.000
199	A	353	ILE	0	0.068	0.023	58.284	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	354	PRO	0	-0.047	-0.012	61.722	0.000	0.000	0.000	0.000	0.000	0.000
201	A	355	PHE	0	0.044	0.034	65.017	0.000	0.000	0.000	0.000	0.000	0.000
202	A	356	ASP	-1	-0.894	-0.954	66.465	0.008	0.008	0.000	0.000	0.000	0.000
203	A	357	TRP	0	0.056	-0.002	69.181	0.001	0.001	0.000	0.000	0.000	0.000
204	A	358	SER	0	-0.009	-0.001	65.918	0.001	0.001	0.000	0.000	0.000	0.000
205	A	359	SER	0	0.025	0.015	65.643	0.001	0.001	0.000	0.000	0.000	0.000
206	A	360	LEU	0	-0.028	0.001	67.090	0.001	0.001	0.000	0.000	0.000	0.000
207	A	361	ASN	0	0.038	0.012	69.046	0.001	0.001	0.000	0.000	0.000	0.000
208	A	362	ILE	0	-0.042	-0.014	63.747	0.000	0.000	0.000	0.000	0.000	0.000
209	A	363	LEU	0	-0.020	0.001	67.099	0.001	0.001	0.000	0.000	0.000	0.000
210	A	364	ALA	0	0.026	-0.004	69.127	0.000	0.000	0.000	0.000	0.000	0.000
211	A	365	GLU	-1	-0.848	-0.927	67.479	0.013	0.013	0.000	0.000	0.000	0.000
212	A	366	LEU	0	-0.049	-0.027	64.651	0.001	0.001	0.000	0.000	0.000	0.000
213	A	367	PHE	0	-0.004	-0.019	68.748	0.000	0.000	0.000	0.000	0.000	0.000
214	A	368	LEU	0	0.004	0.004	72.166	0.000	0.000	0.000	0.000	0.000	0.000
215	A	369	LYS	1	0.873	0.936	64.547	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	370	LEU	0	-0.028	0.001	69.686	0.001	0.001	0.000	0.000	0.000	0.000
217	A	371	ALA	0	-0.012	0.016	71.445	0.000	0.000	0.000	0.000	0.000	0.000
218	A	372	VAL	0	0.049	0.014	74.093	0.000	0.000	0.000	0.000	0.000	0.000
219	A	373	SER	0	-0.027	-0.006	76.410	0.000	0.000	0.000	0.000	0.000	0.000
220	A	374	GLU	-1	-0.785	-0.906	77.417	0.013	0.013	0.000	0.000	0.000	0.000
221	A	375	VAL	0	-0.025	-0.021	79.037	0.000	0.000	0.000	0.000	0.000	0.000
222	A	376	ASP	-1	-0.908	-0.964	77.787	0.012	0.012	0.000	0.000	0.000	0.000
223	A	377	GLY	0	-0.001	0.002	75.865	0.000	0.000	0.000	0.000	0.000	0.000
224	A	378	ILE	0	0.023	0.008	76.756	0.000	0.000	0.000	0.000	0.000	0.000
225	A	379	LYS	1	0.784	0.897	79.515	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	380	THR	0	0.007	0.002	73.913	0.000	0.000	0.000	0.000	0.000	0.000
227	A	381	ILE	0	0.036	0.031	73.865	0.000	0.000	0.000	0.000	0.000	0.000
228	A	382	LYS	1	0.904	0.962	76.344	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	383	LYS	1	0.921	0.970	77.415	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	384	CYS	0	-0.029	-0.005	73.066	0.000	0.000	0.000	0.000	0.000	0.000
231	A	385	ALA	0	0.005	-0.010	75.338	0.000	0.000	0.000	0.000	0.000	0.000
232	A	386	ARG	1	0.814	0.929	76.782	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	387	TRP	0	0.060	0.034	70.952	0.000	0.000	0.000	0.000	0.000	0.000
234	A	388	ILE	0	-0.003	0.003	72.066	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	389	GLN	0	0.011	-0.001	75.609	0.000	0.000	0.000	0.000	0.000	0.000
236	A	390	ARG	1	0.869	0.939	74.045	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	391	ARG	1	0.869	0.940	79.212	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	392	GLU	-1	-0.826	-0.914	78.232	0.007	0.007	0.000	0.000	0.000	0.000
239	A	393	SER	0	-0.021	-0.009	80.851	0.000	0.000	0.000	0.000	0.000	0.000
240	A	394	GLN	0	-0.027	0.000	83.855	0.000	0.000	0.000	0.000	0.000	0.000
241	A	395	THR	0	0.060	0.017	84.522	0.000	0.000	0.000	0.000	0.000	0.000
242	A	396	PHE	0	0.026	0.003	85.579	0.000	0.000	0.000	0.000	0.000	0.000
243	A	397	TRP	0	-0.010	0.006	85.109	0.000	0.000	0.000	0.000	0.000	0.000
244	A	398	ASP	-1	-0.855	-0.949	82.440	0.009	0.009	0.000	0.000	0.000	0.000
245	A	399	HIS	0	-0.048	-0.033	85.077	0.000	0.000	0.000	0.000	0.000	0.000
246	A	400	VAL	0	-0.018	0.005	88.318	0.000	0.000	0.000	0.000	0.000	0.000
247	A	401	PRO	0	-0.021	-0.027	87.982	0.000	0.000	0.000	0.000	0.000	0.000
248	A	402	ASP	-1	-0.865	-0.938	88.385	0.007	0.007	0.000	0.000	0.000	0.000
249	A	403	ASP	-1	-0.804	-0.887	84.198	0.008	0.008	0.000	0.000	0.000	0.000
250	A	404	SER	0	-0.001	0.005	86.894	0.000	0.000	0.000	0.000	0.000	0.000
251	A	405	GLU	-1	-0.804	-0.894	84.005	0.007	0.007	0.000	0.000	0.000	0.000
252	A	406	PHE	0	-0.001	-0.032	81.017	0.000	0.000	0.000	0.000	0.000	0.000
253	A	407	ASP	-1	-0.755	-0.849	85.491	0.006	0.006	0.000	0.000	0.000	0.000
254	A	408	ASN	0	-0.011	-0.029	88.850	0.000	0.000	0.000	0.000	0.000	0.000
255	A	409	ARG	1	0.827	0.914	88.941	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	410	ARG	1	0.895	0.968	88.825	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	411	PHE	0	-0.021	-0.017	92.053	0.000	0.000	0.000	0.000	0.000	0.000
258	A	412	LYS	1	0.929	0.975	95.378	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	413	ASN	0	0.019	0.024	92.804	0.000	0.000	0.000	0.000	0.000	0.000
260	A	414	SER	0	0.043	0.006	95.820	0.000	0.000	0.000	0.000	0.000	0.000
261	A	415	THR	0	0.008	0.000	92.118	0.000	0.000	0.000	0.000	0.000	0.000
262	A	416	PHE	0	0.057	0.026	89.783	0.000	0.000	0.000	0.000	0.000	0.000
263	A	417	ASP	-1	-0.926	-0.949	93.416	0.004	0.004	0.000	0.000	0.000	0.000
264	A	418	SER	0	-0.067	-0.051	95.593	0.000	0.000	0.000	0.000	0.000	0.000
265	A	419	LEU	0	-0.023	0.005	89.707	0.000	0.000	0.000	0.000	0.000	0.000
266	A	420	LEU	0	0.044	0.008	92.683	0.000	0.000	0.000	0.000	0.000	0.000
267	A	421	ALA	0	0.019	-0.002	92.285	0.000	0.000	0.000	0.000	0.000	0.000
268	A	422	ALA	0	0.021	0.005	88.419	0.000	0.000	0.000	0.000	0.000	0.000
269	A	423	GLU	-1	-0.912	-0.965	86.916	0.005	0.005	0.000	0.000	0.000	0.000
270	A	424	LYS	1	0.819	0.921	87.712	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	425	GLU	-1	-0.983	-0.971	88.270	0.003	0.003	0.000	0.000	0.000	0.000
272	A	426	LYS	1	0.914	0.951	83.018	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	427	SER	0	-0.037	-0.009	80.297	0.000	0.000	0.000	0.000	0.000	0.000
274	A	428	TYR	0	0.010	-0.001	82.609	0.000	0.000	0.000	0.000	0.000	0.000
275	A	429	ASN	0	0.067	0.035	81.874	0.000	0.000	0.000	0.000	0.000	0.000
276	A	430	ILE	0	-0.044	-0.019	78.328	0.000	0.000	0.000	0.000	0.000	0.000
277	A	431	PRO	0	0.014	0.002	74.562	0.000	0.000	0.000	0.000	0.000	0.000
278	A	432	ILE	0	0.142	0.071	76.037	0.000	0.000	0.000	0.000	0.000	0.000
279	A	433	ASP	-1	-0.867	-0.933	72.383	0.008	0.008	0.000	0.000	0.000	0.000
280	A	434	ILE	0	-0.094	-0.042	72.366	0.001	0.001	0.000	0.000	0.000	0.000
281	A	435	ARG	1	0.847	0.924	75.467	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	436	VAL	0	0.079	0.027	77.194	0.000	0.000	0.000	0.000	0.000	0.000
283	A	437	ARG	1	0.927	0.947	70.439	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	438	LEU	0	-0.055	-0.019	76.701	0.000	0.000	0.000	0.000	0.000	0.000
285	A	439	GLY	0	0.052	0.033	79.557	0.000	0.000	0.000	0.000	0.000	0.000
286	A	440	LEU	0	0.018	0.000	75.898	0.000	0.000	0.000	0.000	0.000	0.000
287	A	441	LEU	0	-0.018	-0.006	75.976	0.000	0.000	0.000	0.000	0.000	0.000
288	A	442	ARG	1	0.763	0.870	79.166	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	443	LEU	0	0.012	0.025	81.980	0.000	0.000	0.000	0.000	0.000	0.000
290	A	444	ASN	0	-0.011	0.006	77.123	0.000	0.000	0.000	0.000	0.000	0.000
291	A	445	THR	0	-0.157	-0.096	81.593	0.000	0.000	0.000	0.000	0.000	0.000
292	A	446	ASP	-1	-0.842	-0.904	84.309	0.009	0.009	0.000	0.000	0.000	0.000
293	A	447	ASN	0	-0.012	0.021	86.402	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	448	LEU	0	0.039	0.000	87.320	0.000	0.000	0.000	0.000	0.000	0.000
295	A	449	VAL	0	0.013	-0.002	89.064	0.000	0.000	0.000	0.000	0.000	0.000
296	A	450	GLU	-1	-0.843	-0.926	86.922	0.007	0.007	0.000	0.000	0.000	0.000
297	A	451	ALA	0	-0.002	0.005	84.442	0.000	0.000	0.000	0.000	0.000	0.000
298	A	452	LEU	0	0.005	0.015	85.382	0.000	0.000	0.000	0.000	0.000	0.000
299	A	453	ASN	0	-0.079	-0.061	87.762	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	454	HIS	0	-0.037	-0.020	82.703	0.000	0.000	0.000	0.000	0.000	0.000
301	A	455	PHE	0	0.075	0.029	80.737	0.000	0.000	0.000	0.000	0.000	0.000
302	A	456	GLN	0	-0.014	-0.010	84.335	0.000	0.000	0.000	0.000	0.000	0.000
303	A	457	CYS	0	-0.033	-0.014	83.763	0.000	0.000	0.000	0.000	0.000	0.000
304	A	458	LEU	0	-0.010	-0.002	79.749	0.000	0.000	0.000	0.000	0.000	0.000
305	A	459	TYR	0	-0.067	-0.031	83.355	0.000	0.000	0.000	0.000	0.000	0.000
306	A	460	ASP	-1	-0.958	-0.966	85.594	0.004	0.004	0.000	0.000	0.000	0.000
307	A	461	GLU	-1	-0.996	-0.990	79.823	0.004	0.004	0.000	0.000	0.000	0.000
308	A	462	THR	0	-0.047	-0.031	79.800	0.000	0.000	0.000	0.000	0.000	0.000
309	A	463	PHE	0	0.029	-0.004	80.520	0.000	0.000	0.000	0.000	0.000	0.000
310	A	464	SER	0	-0.024	-0.022	78.509	0.000	0.000	0.000	0.000	0.000	0.000
311	A	465	ASP	-1	-0.985	-0.969	76.133	0.004	0.004	0.000	0.000	0.000	0.000
312	A	466	VAL	0	-0.023	-0.001	75.515	0.000	0.000	0.000	0.000	0.000	0.000
313	A	467	ALA	0	0.050	0.021	76.934	0.000	0.000	0.000	0.000	0.000	0.000
314	A	468	ASP	-1	-0.867	-0.953	72.768	0.007	0.007	0.000	0.000	0.000	0.000
315	A	469	LEU	0	0.029	0.015	74.451	0.000	0.000	0.000	0.000	0.000	0.000
316	A	470	TYR	0	-0.015	-0.002	77.458	0.000	0.000	0.000	0.000	0.000	0.000
317	A	471	PHE	0	0.026	0.015	75.969	0.000	0.000	0.000	0.000	0.000	0.000
318	A	472	GLU	-1	-0.948	-0.970	74.074	0.010	0.010	0.000	0.000	0.000	0.000
319	A	473	ALA	0	0.005	-0.002	77.496	0.000	0.000	0.000	0.000	0.000	0.000
320	A	474	ALA	0	0.030	0.014	80.766	0.000	0.000	0.000	0.000	0.000	0.000
321	A	475	THR	0	-0.059	-0.042	78.165	0.000	0.000	0.000	0.000	0.000	0.000
322	A	476	ALA	0	-0.022	-0.011	79.051	0.000	0.000	0.000	0.000	0.000	0.000
323	A	477	LEU	0	-0.016	-0.001	80.581	0.000	0.000	0.000	0.000	0.000	0.000
324	A	478	THR	0	0.013	0.002	82.632	0.000	0.000	0.000	0.000	0.000	0.000
325	A	479	ARG	1	0.865	0.934	74.570	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	480	ALA	0	-0.028	0.007	82.073	0.000	0.000	0.000	0.000	0.000	0.000
327	A	481	GLU	-1	-0.938	-0.979	84.277	0.010	0.010	0.000	0.000	0.000	0.000
328	A	482	LYS	1	0.757	0.885	87.040	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	483	TYR	0	0.086	0.001	86.823	0.000	0.000	0.000	0.000	0.000	0.000
330	A	484	LYS	1	0.913	0.951	90.060	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	485	GLU	-1	-0.807	-0.911	89.283	0.007	0.007	0.000	0.000	0.000	0.000
332	A	486	ALA	0	0.010	0.012	85.806	0.000	0.000	0.000	0.000	0.000	0.000
333	A	487	ILE	0	0.002	-0.004	86.743	0.000	0.000	0.000	0.000	0.000	0.000
334	A	488	ASP	-1	-0.896	-0.954	88.904	0.006	0.006	0.000	0.000	0.000	0.000
335	A	489	PHE	0	-0.064	-0.039	83.931	0.000	0.000	0.000	0.000	0.000	0.000
336	A	490	PHE	0	0.020	0.002	81.233	0.000	0.000	0.000	0.000	0.000	0.000
337	A	491	THR	0	-0.043	-0.016	85.073	0.000	0.000	0.000	0.000	0.000	0.000
338	A	492	PRO	0	0.005	0.001	85.094	0.000	0.000	0.000	0.000	0.000	0.000
339	A	493	LEU	0	-0.012	-0.010	79.816	0.000	0.000	0.000	0.000	0.000	0.000
340	A	494	LEU	0	-0.033	0.005	82.647	0.000	0.000	0.000	0.000	0.000	0.000
341	A	495	SER	0	-0.104	-0.049	85.039	0.000	0.000	0.000	0.000	0.000	0.000
342	A	496	LEU	0	-0.004	0.001	79.742	0.000	0.000	0.000	0.000	0.000	0.000
343	A	497	GLU	-1	-0.909	-0.977	79.915	0.004	0.004	0.000	0.000	0.000	0.000
344	A	498	GLU	-1	-0.992	-0.988	72.818	0.005	0.005	0.000	0.000	0.000	0.000
345	A	499	TRP	0	0.026	0.010	75.418	0.001	0.001	0.000	0.000	0.000	0.000
346	A	500	ARG	1	0.869	0.955	79.075	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	501	THR	0	0.046	0.012	76.395	0.000	0.000	0.000	0.000	0.000	0.000
348	A	502	THR	0	0.008	-0.001	77.241	0.000	0.000	0.000	0.000	0.000	0.000
349	A	503	ASP	-1	-0.914	-0.946	75.037	0.009	0.009	0.000	0.000	0.000	0.000
350	A	504	VAL	0	0.004	-0.001	78.281	0.000	0.000	0.000	0.000	0.000	0.000
351	A	505	PHE	0	-0.027	-0.025	81.338	0.000	0.000	0.000	0.000	0.000	0.000
352	A	506	LYS	1	0.931	0.985	78.067	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	507	PRO	0	-0.031	-0.012	81.306	0.000	0.000	0.000	0.000	0.000	0.000
354	A	508	LEU	0	0.034	0.017	84.261	0.000	0.000	0.000	0.000	0.000	0.000
355	A	509	ALA	0	0.021	0.028	86.906	0.000	0.000	0.000	0.000	0.000	0.000
356	A	510	ARG	1	0.923	0.972	83.552	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	511	CYS	0	-0.041	-0.010	86.794	0.000	0.000	0.000	0.000	0.000	0.000
358	A	512	TYR	0	0.010	0.006	89.584	0.000	0.000	0.000	0.000	0.000	0.000
359	A	513	LYS	1	0.906	0.960	89.973	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	514	GLU	-1	-0.984	-0.991	90.319	0.009	0.009	0.000	0.000	0.000	0.000
361	A	515	ILE	0	-0.096	-0.039	93.069	0.000	0.000	0.000	0.000	0.000	0.000
362	A	516	GLU	-1	-0.998	-1.001	95.790	0.007	0.007	0.000	0.000	0.000	0.000
363	A	517	SER	0	-0.024	-0.003	96.404	0.000	0.000	0.000	0.000	0.000	0.000
364	A	518	TYR	0	0.013	-0.004	96.085	0.000	0.000	0.000	0.000	0.000	0.000
365	A	519	GLU	-1	-0.977	-1.001	96.552	0.005	0.005	0.000	0.000	0.000	0.000
366	A	520	THR	0	0.064	0.023	94.910	0.000	0.000	0.000	0.000	0.000	0.000
367	A	521	ALA	0	-0.041	-0.003	92.314	0.000	0.000	0.000	0.000	0.000	0.000
368	A	522	LYS	1	0.985	0.993	91.659	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	523	GLU	-1	-0.929	-0.961	91.857	0.005	0.005	0.000	0.000	0.000	0.000
370	A	524	PHE	0	-0.009	-0.011	87.913	0.000	0.000	0.000	0.000	0.000	0.000
371	A	525	TYR	0	0.067	0.025	85.979	0.000	0.000	0.000	0.000	0.000	0.000
372	A	526	GLU	-1	-0.957	-0.964	87.113	0.005	0.005	0.000	0.000	0.000	0.000
373	A	527	LEU	0	-0.103	-0.061	86.282	0.000	0.000	0.000	0.000	0.000	0.000
374	A	528	ALA	0	-0.020	-0.019	83.267	0.000	0.000	0.000	0.000	0.000	0.000
375	A	529	ILE	0	0.023	0.015	82.616	0.000	0.000	0.000	0.000	0.000	0.000
376	A	530	LYS	1	0.848	0.942	83.303	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	531	SER	0	-0.049	-0.023	79.033	0.000	0.000	0.000	0.000	0.000	0.000
378	A	532	GLU	-1	-0.903	-0.973	76.577	0.009	0.009	0.000	0.000	0.000	0.000
379	A	533	PRO	0	-0.026	0.001	77.974	0.000	0.000	0.000	0.000	0.000	0.000
380	A	534	ASP	-1	-0.864	-0.933	78.760	0.009	0.009	0.000	0.000	0.000	0.000
381	A	535	ASP	-1	-0.857	-0.939	80.218	0.009	0.009	0.000	0.000	0.000	0.000
382	A	536	LEU	0	-0.132	-0.070	78.912	0.000	0.000	0.000	0.000	0.000	0.000
383	A	537	ASP	-1	-0.849	-0.956	82.648	0.009	0.009	0.000	0.000	0.000	0.000
384	A	538	ILE	0	0.080	0.068	84.361	0.000	0.000	0.000	0.000	0.000	0.000
385	A	539	ARG	1	0.951	0.965	85.115	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	540	VAL	0	-0.116	-0.052	86.103	0.000	0.000	0.000	0.000	0.000	0.000
387	A	541	SER	0	0.101	0.049	88.883	0.000	0.000	0.000	0.000	0.000	0.000
388	A	542	LEU	0	-0.021	0.000	90.269	0.000	0.000	0.000	0.000	0.000	0.000
389	A	543	ALA	0	-0.062	-0.041	92.086	0.000	0.000	0.000	0.000	0.000	0.000
390	A	544	GLU	-1	-0.769	-0.907	91.671	0.007	0.007	0.000	0.000	0.000	0.000
391	A	545	VAL	0	-0.078	-0.049	94.980	0.000	0.000	0.000	0.000	0.000	0.000
392	A	546	TYR	0	-0.084	-0.033	96.519	0.000	0.000	0.000	0.000	0.000	0.000
393	A	547	TYR	0	0.019	0.021	96.436	0.000	0.000	0.000	0.000	0.000	0.000
394	A	548	ARG	1	0.924	0.987	99.605	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	549	LEU	0	-0.083	-0.041	100.738	0.000	0.000	0.000	0.000	0.000	0.000
396	A	550	ASN	0	0.060	0.034	101.863	0.000	0.000	0.000	0.000	0.000	0.000
397	A	551	ASP	-1	-0.878	-0.958	103.058	0.006	0.006	0.000	0.000	0.000	0.000
398	A	552	PRO	0	-0.031	0.011	104.138	0.000	0.000	0.000	0.000	0.000	0.000
399	A	553	GLU	-1	-0.979	-1.016	104.246	0.005	0.005	0.000	0.000	0.000	0.000
400	A	554	THR	0	-0.023	-0.018	99.058	0.000	0.000	0.000	0.000	0.000	0.000
401	A	555	PHE	0	-0.010	-0.005	99.337	0.000	0.000	0.000	0.000	0.000	0.000
402	A	556	LYS	1	0.913	0.944	98.934	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	557	HIS	0	0.054	0.021	96.606	0.000	0.000	0.000	0.000	0.000	0.000
404	A	558	MET	0	0.023	0.017	94.215	0.000	0.000	0.000	0.000	0.000	0.000
405	A	559	LEU	0	-0.042	-0.022	93.355	0.000	0.000	0.000	0.000	0.000	0.000
406	A	560	VAL	0	-0.089	-0.034	92.931	0.000	0.000	0.000	0.000	0.000	0.000
407	A	561	ASP	-1	-0.929	-0.955	88.802	0.007	0.007	0.000	0.000	0.000	0.000

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