FMO DATABASE

FMODB ID: KR663

Calculation Name: 2QSF-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QSF

Chain ID: A

ChEMBL ID:

UniProt ID: P32628

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	498
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9584873.014111
FMO2-HF: Nuclear repulsion	9379413.919949
FMO2-HF: Total energy	-205459.094162
FMO2-MP2: Total energy	-206051.223445

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:125:ACE )

Summations of interaction energy for fragment #1(A:125:ACE )

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.
1.385	2.514	-0.005	-0.609	-0.515	0

Interaction energy analysis for fragmet #1(A:125:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.026

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].
3	A	127	THR	0	-0.027	-0.012	3.852	0.270	1.399	-0.005	-0.609	-0.515
4	A	128	SER	0	0.035	0.021	5.289	0.591	0.591	0.000	0.000	0.000
5	A	129	ARG	1	1.029	0.995	7.613	-0.804	-0.804	0.000	0.000	0.000
6	A	130	ASN	0	0.006	0.018	8.991	-0.035	-0.035	0.000	0.000	0.000
7	A	131	VAL	0	-0.080	-0.022	9.644	-0.054	-0.054	0.000	0.000	0.000
8	A	132	CYS	0	-0.005	-0.002	12.399	0.015	0.015	0.000	0.000	0.000
9	A	133	SER	0	0.112	0.053	12.982	-0.039	-0.039	0.000	0.000	0.000
10	A	134	ASN	0	0.048	-0.011	10.671	-0.029	-0.029	0.000	0.000	0.000
11	A	135	GLU	-1	-0.931	-0.956	14.214	-0.068	-0.068	0.000	0.000	0.000
12	A	136	GLU	-1	-0.677	-0.802	17.244	-0.039	-0.039	0.000	0.000	0.000
13	A	137	ARG	1	0.922	0.951	14.095	0.233	0.233	0.000	0.000	0.000
14	A	138	LYS	1	0.887	0.939	16.845	0.153	0.153	0.000	0.000	0.000
15	A	139	ARG	1	0.909	0.932	19.837	0.043	0.043	0.000	0.000	0.000
16	A	140	ARG	1	0.832	0.910	19.769	0.041	0.041	0.000	0.000	0.000
17	A	141	LYS	1	0.904	0.966	20.635	0.148	0.148	0.000	0.000	0.000
18	A	142	TYR	0	0.069	0.025	23.232	0.005	0.005	0.000	0.000	0.000
19	A	143	PHE	0	0.049	0.029	25.676	0.005	0.005	0.000	0.000	0.000
20	A	144	HIS	0	-0.047	0.001	25.768	0.002	0.002	0.000	0.000	0.000
21	A	145	MET	0	-0.029	-0.017	27.036	0.000	0.000	0.000	0.000	0.000
22	A	146	LEU	0	0.024	0.009	29.383	0.003	0.003	0.000	0.000	0.000
23	A	147	TYR	0	0.032	0.006	30.921	0.004	0.004	0.000	0.000	0.000
24	A	148	LEU	0	-0.016	-0.016	30.690	0.003	0.003	0.000	0.000	0.000
25	A	149	VAL	0	0.029	0.019	33.140	0.002	0.002	0.000	0.000	0.000
26	A	150	CYS	0	0.027	0.019	35.619	0.003	0.003	0.000	0.000	0.000
27	A	151	LEU	0	-0.009	0.003	34.177	0.003	0.003	0.000	0.000	0.000
28	A	152	MET	0	0.000	0.001	36.109	0.001	0.001	0.000	0.000	0.000
29	A	153	VAL	0	0.046	0.028	39.089	0.001	0.001	0.000	0.000	0.000
30	A	154	HIS	0	-0.034	-0.016	40.819	0.003	0.003	0.000	0.000	0.000
31	A	155	GLY	0	0.005	-0.013	41.719	0.002	0.002	0.000	0.000	0.000
32	A	156	PHE	0	-0.013	0.005	43.410	0.001	0.001	0.000	0.000	0.000
33	A	157	ILE	0	0.061	0.024	45.266	0.001	0.001	0.000	0.000	0.000
34	A	158	ARG	1	0.826	0.918	46.378	0.018	0.018	0.000	0.000	0.000
35	A	159	ASN	0	0.070	0.025	47.371	0.002	0.002	0.000	0.000	0.000
36	A	160	GLU	-1	-0.890	-0.943	49.139	-0.021	-0.021	0.000	0.000	0.000
37	A	161	TRP	0	-0.081	-0.045	50.093	0.002	0.002	0.000	0.000	0.000
38	A	162	ILE	0	-0.020	-0.003	49.550	0.001	0.001	0.000	0.000	0.000
39	A	163	ASN	0	-0.008	0.017	53.473	0.001	0.001	0.000	0.000	0.000
40	A	164	SER	0	-0.063	-0.018	55.905	0.001	0.001	0.000	0.000	0.000
41	A	165	LYS	1	1.044	1.008	58.218	0.015	0.015	0.000	0.000	0.000
42	A	166	ARG	1	0.916	0.956	61.081	0.010	0.010	0.000	0.000	0.000
43	A	167	LEU	0	-0.025	-0.030	56.553	0.001	0.001	0.000	0.000	0.000
44	A	168	SER	0	0.064	0.040	60.526	0.000	0.000	0.000	0.000	0.000
45	A	169	ARG	1	1.016	1.022	61.627	0.011	0.011	0.000	0.000	0.000
46	A	170	LYS	1	0.922	0.957	63.109	0.009	0.009	0.000	0.000	0.000
47	A	171	LEU	0	-0.003	-0.012	58.138	0.000	0.000	0.000	0.000	0.000
48	A	172	SER	0	0.017	-0.009	62.487	0.000	0.000	0.000	0.000	0.000
49	A	173	ASN	0	-0.022	-0.006	64.731	0.000	0.000	0.000	0.000	0.000
50	A	174	LEU	0	-0.025	0.001	61.450	0.000	0.000	0.000	0.000	0.000
51	A	175	VAL	0	-0.028	-0.018	62.260	0.000	0.000	0.000	0.000	0.000
52	A	176	PRO	0	-0.027	-0.015	65.190	0.000	0.000	0.000	0.000	0.000
53	A	177	GLU	-1	-0.798	-0.904	67.569	-0.010	-0.010	0.000	0.000	0.000
54	A	178	LYS	1	1.009	1.004	69.297	0.008	0.008	0.000	0.000	0.000
55	A	179	VAL	0	-0.041	-0.026	63.053	0.000	0.000	0.000	0.000	0.000
56	A	180	PHE	0	0.041	0.014	64.358	-0.001	-0.001	0.000	0.000	0.000
57	A	181	GLU	-1	-0.860	-0.936	65.084	-0.010	-0.010	0.000	0.000	0.000
58	A	182	LEU	0	-0.033	0.006	63.343	-0.001	-0.001	0.000	0.000	0.000
59	A	183	LEU	0	-0.067	-0.038	59.170	-0.001	-0.001	0.000	0.000	0.000
60	A	184	HIS	1	0.684	0.855	61.250	0.013	0.013	0.000	0.000	0.000
61	A	185	PRO	0	0.002	0.012	62.052	0.000	0.000	0.000	0.000	0.000
62	A	186	GLN	0	0.090	0.039	64.990	-0.001	-0.001	0.000	0.000	0.000
63	A	187	LYS	1	0.857	0.923	62.117	0.016	0.016	0.000	0.000	0.000
64	A	188	ASP	-1	-0.844	-0.928	65.426	-0.012	-0.012	0.000	0.000	0.000
65	A	189	GLU	-1	-0.902	-0.955	65.953	-0.014	-0.014	0.000	0.000	0.000
66	A	190	GLU	-1	-0.937	-0.937	67.033	-0.012	-0.012	0.000	0.000	0.000
67	A	191	LEU	0	0.035	0.004	61.523	0.000	0.000	0.000	0.000	0.000
68	A	192	PRO	0	0.031	0.001	60.334	0.000	0.000	0.000	0.000	0.000
69	A	193	LEU	0	0.019	0.009	56.979	0.000	0.000	0.000	0.000	0.000
70	A	194	ARG	1	0.958	0.968	60.297	0.012	0.012	0.000	0.000	0.000
71	A	195	SER	0	0.013	0.014	61.433	0.000	0.000	0.000	0.000	0.000
72	A	196	THR	0	-0.053	-0.054	55.969	0.000	0.000	0.000	0.000	0.000
73	A	197	ARG	1	0.910	0.955	58.636	0.011	0.011	0.000	0.000	0.000
74	A	198	LYS	1	0.998	1.008	60.186	0.012	0.012	0.000	0.000	0.000
75	A	199	LEU	0	0.031	0.029	56.393	0.000	0.000	0.000	0.000	0.000
76	A	200	LEU	0	-0.050	-0.036	54.092	0.000	0.000	0.000	0.000	0.000
77	A	201	ASP	-1	-0.893	-0.944	57.540	-0.010	-0.010	0.000	0.000	0.000
78	A	202	GLY	0	0.059	0.023	60.622	0.001	0.001	0.000	0.000	0.000
79	A	203	LEU	0	-0.036	-0.027	54.203	0.000	0.000	0.000	0.000	0.000
80	A	204	LYS	1	0.956	0.978	56.857	0.010	0.010	0.000	0.000	0.000
81	A	205	LYS	1	1.007	1.010	57.808	0.009	0.009	0.000	0.000	0.000
82	A	206	CYS	0	-0.041	-0.026	58.020	0.000	0.000	0.000	0.000	0.000
83	A	207	MET	0	-0.048	-0.009	53.461	0.000	0.000	0.000	0.000	0.000
84	A	208	GLU	-1	-0.929	-0.971	56.620	-0.008	-0.008	0.000	0.000	0.000
85	A	209	LEU	0	-0.056	-0.032	59.279	0.001	0.001	0.000	0.000	0.000
86	A	210	TRP	0	0.033	0.010	53.978	0.000	0.000	0.000	0.000	0.000
87	A	211	GLN	0	-0.009	-0.011	53.945	0.000	0.000	0.000	0.000	0.000
88	A	212	LYS	1	0.931	0.987	57.609	0.008	0.008	0.000	0.000	0.000
89	A	213	HIS	0	-0.037	-0.017	58.583	0.001	0.001	0.000	0.000	0.000
90	A	214	TRP	0	-0.048	-0.006	53.265	0.000	0.000	0.000	0.000	0.000
91	A	215	LYS	1	0.940	0.981	57.610	0.005	0.005	0.000	0.000	0.000
92	A	216	ILE	0	0.024	0.014	55.228	0.000	0.000	0.000	0.000	0.000
93	A	217	THR	0	0.047	0.012	50.652	-0.001	-0.001	0.000	0.000	0.000
94	A	218	LYS	1	0.924	0.969	50.327	0.005	0.005	0.000	0.000	0.000
95	A	219	LYS	1	0.987	0.986	46.060	0.000	0.000	0.000	0.000	0.000
96	A	220	TYR	0	-0.027	-0.050	42.720	0.000	0.000	0.000	0.000	0.000
97	A	221	ASP	-1	-0.907	-0.940	44.134	-0.005	-0.005	0.000	0.000	0.000
98	A	222	ASN	0	-0.068	-0.050	39.485	0.000	0.000	0.000	0.000	0.000
99	A	223	GLU	-1	-0.750	-0.903	35.726	-0.004	-0.004	0.000	0.000	0.000
100	A	224	GLY	0	0.033	0.025	38.486	-0.002	-0.002	0.000	0.000	0.000
101	A	225	LEU	0	-0.043	-0.029	38.067	-0.001	-0.001	0.000	0.000	0.000
102	A	226	TYR	0	-0.056	-0.048	35.321	-0.003	-0.003	0.000	0.000	0.000
103	A	227	MET	0	-0.067	-0.022	27.824	-0.003	-0.003	0.000	0.000	0.000
104	A	228	ARG	1	0.915	0.970	31.289	0.015	0.015	0.000	0.000	0.000
105	A	229	THR	0	0.031	0.018	26.672	-0.005	-0.005	0.000	0.000	0.000
106	A	230	TRP	0	-0.013	-0.050	23.045	0.000	0.000	0.000	0.000	0.000
107	A	231	LYS	1	0.971	1.007	24.785	-0.022	-0.022	0.000	0.000	0.000
108	A	232	GLU	-1	-0.779	-0.900	27.017	-0.004	-0.004	0.000	0.000	0.000
109	A	233	ILE	0	-0.076	-0.046	28.450	-0.001	-0.001	0.000	0.000	0.000
110	A	234	GLU	-1	-0.934	-0.946	25.388	0.009	0.009	0.000	0.000	0.000
111	A	235	MET	0	0.054	0.024	29.051	0.001	0.001	0.000	0.000	0.000
112	A	236	SER	0	-0.143	-0.069	31.776	0.000	0.000	0.000	0.000	0.000
113	A	237	ALA	0	0.019	0.016	33.626	-0.001	-0.001	0.000	0.000	0.000
114	A	238	ASN	0	0.014	-0.001	33.029	-0.001	-0.001	0.000	0.000	0.000
115	A	239	ASN	0	-0.032	-0.008	35.365	0.002	0.002	0.000	0.000	0.000
116	A	240	LYS	1	0.974	0.980	37.541	-0.003	-0.003	0.000	0.000	0.000
117	A	241	ARG	1	0.868	0.958	37.420	0.003	0.003	0.000	0.000	0.000
118	A	242	LYS	1	0.983	0.991	42.069	0.000	0.000	0.000	0.000	0.000
119	A	243	PHE	0	0.034	0.010	40.067	0.000	0.000	0.000	0.000	0.000
120	A	244	LYS	1	0.975	0.993	46.177	0.006	0.006	0.000	0.000	0.000
121	A	245	THR	0	0.025	0.010	49.213	-0.001	-0.001	0.000	0.000	0.000
122	A	246	LEU	0	0.000	0.012	48.904	0.000	0.000	0.000	0.000	0.000
123	A	247	LYS	1	0.970	0.977	50.227	0.009	0.009	0.000	0.000	0.000
124	A	248	ARG	1	1.033	1.014	52.810	0.015	0.015	0.000	0.000	0.000
125	A	249	SER	0	0.008	-0.013	54.089	0.000	0.000	0.000	0.000	0.000
126	A	250	ASP	-1	-0.854	-0.930	54.011	-0.009	-0.009	0.000	0.000	0.000
127	A	251	PHE	0	0.034	0.024	51.385	0.000	0.000	0.000	0.000	0.000
128	A	252	LEU	0	-0.023	-0.020	54.180	0.000	0.000	0.000	0.000	0.000
129	A	253	ARG	1	0.919	0.967	57.474	0.008	0.008	0.000	0.000	0.000
130	A	254	ALA	0	0.050	0.032	54.672	0.000	0.000	0.000	0.000	0.000
131	A	255	VAL	0	0.044	0.039	54.285	0.000	0.000	0.000	0.000	0.000
132	A	256	SER	0	-0.113	-0.068	56.768	0.000	0.000	0.000	0.000	0.000
133	A	257	LYS	1	0.925	0.957	59.805	0.006	0.006	0.000	0.000	0.000
134	A	258	GLY	0	0.052	0.056	57.609	0.000	0.000	0.000	0.000	0.000
135	A	259	HIS	0	-0.077	-0.047	56.100	0.001	0.001	0.000	0.000	0.000
136	A	260	GLY	0	0.012	-0.012	52.331	-0.001	-0.001	0.000	0.000	0.000
137	A	261	ASP	-1	-0.823	-0.894	46.859	-0.011	-0.011	0.000	0.000	0.000
138	A	262	PRO	0	0.029	-0.012	45.886	-0.001	-0.001	0.000	0.000	0.000
139	A	263	ASP	-1	-0.830	-0.893	43.337	-0.016	-0.016	0.000	0.000	0.000
140	A	264	ILE	0	-0.072	-0.046	46.435	-0.001	-0.001	0.000	0.000	0.000
141	A	265	SER	0	0.012	0.020	49.763	0.000	0.000	0.000	0.000	0.000
142	A	266	VAL	0	0.034	0.016	46.891	0.000	0.000	0.000	0.000	0.000
143	A	267	GLN	0	0.047	0.024	45.834	0.000	0.000	0.000	0.000	0.000
144	A	268	GLY	0	0.014	0.000	50.241	0.000	0.000	0.000	0.000	0.000
145	A	269	PHE	0	0.019	0.016	52.290	0.000	0.000	0.000	0.000	0.000
146	A	270	VAL	0	-0.003	-0.016	49.649	0.000	0.000	0.000	0.000	0.000
147	A	271	ALA	0	0.011	-0.002	53.050	0.000	0.000	0.000	0.000	0.000
148	A	272	MET	0	-0.015	0.005	55.659	0.000	0.000	0.000	0.000	0.000
149	A	273	LEU	0	0.021	0.012	53.988	0.000	0.000	0.000	0.000	0.000
150	A	274	ARG	1	0.759	0.857	50.120	0.020	0.020	0.000	0.000	0.000
151	A	275	ALA	0	-0.059	-0.019	57.569	0.000	0.000	0.000	0.000	0.000
152	A	276	CYS	0	-0.027	0.017	60.472	0.001	0.001	0.000	0.000	0.000
153	A	277	ASN	0	0.015	-0.008	60.417	-0.001	-0.001	0.000	0.000	0.000
154	A	278	VAL	0	0.026	0.023	55.859	0.000	0.000	0.000	0.000	0.000
155	A	279	ASN	0	-0.078	-0.055	52.851	0.000	0.000	0.000	0.000	0.000
156	A	280	ALA	0	0.053	0.016	52.359	-0.001	-0.001	0.000	0.000	0.000
157	A	281	ARG	1	0.799	0.877	45.358	0.029	0.029	0.000	0.000	0.000
158	A	282	LEU	0	-0.010	0.011	45.484	0.001	0.001	0.000	0.000	0.000
159	A	283	ILE	0	-0.051	-0.016	41.629	-0.002	-0.002	0.000	0.000	0.000
160	A	284	MET	0	0.030	0.013	38.670	0.002	0.002	0.000	0.000	0.000
161	A	285	SER	0	-0.036	-0.016	35.998	-0.004	-0.004	0.000	0.000	0.000
162	A	286	CYS	0	-0.008	-0.010	34.722	0.002	0.002	0.000	0.000	0.000
163	A	287	GLN	0	0.059	0.026	32.072	-0.004	-0.004	0.000	0.000	0.000
164	A	288	PRO	0	0.007	0.026	29.492	0.003	0.003	0.000	0.000	0.000
165	A	289	PRO	0	0.080	0.048	26.643	-0.001	-0.001	0.000	0.000	0.000
166	A	290	ASP	-1	-0.769	-0.888	23.166	-0.073	-0.073	0.000	0.000	0.000
167	A	291	PHE	0	-0.001	0.003	21.241	-0.004	-0.004	0.000	0.000	0.000
168	A	292	THR	0	-0.150	-0.074	19.284	-0.015	-0.015	0.000	0.000	0.000
169	A	293	ASN	0	0.017	0.019	18.351	-0.003	-0.003	0.000	0.000	0.000
170	A	294	MET	0	0.049	0.012	14.049	0.000	0.000	0.000	0.000	0.000
171	A	295	LYS	1	0.949	0.988	15.873	-0.024	-0.024	0.000	0.000	0.000
172	A	296	ILE	0	0.013	0.002	16.708	-0.012	-0.012	0.000	0.000	0.000
173	A	297	ASP	-1	-0.837	-0.896	18.482	0.033	0.033	0.000	0.000	0.000
174	A	298	THR	0	-0.080	-0.041	21.786	-0.003	-0.003	0.000	0.000	0.000
175	A	299	SER	0	0.030	-0.014	23.877	-0.005	-0.005	0.000	0.000	0.000
176	A	300	LEU	0	-0.020	-0.014	26.979	-0.002	-0.002	0.000	0.000	0.000
177	A	301	ASN	0	0.005	0.000	29.538	0.000	0.000	0.000	0.000	0.000
178	A	302	GLY	0	0.059	0.026	31.641	-0.001	-0.001	0.000	0.000	0.000
179	A	303	ASN	0	-0.068	-0.031	30.493	0.001	0.001	0.000	0.000	0.000
180	A	304	ASN	0	-0.078	-0.031	32.435	-0.003	-0.003	0.000	0.000	0.000
181	A	305	ALA	0	0.109	0.053	34.064	0.001	0.001	0.000	0.000	0.000
182	A	306	TYR	0	0.000	-0.013	37.591	-0.002	-0.002	0.000	0.000	0.000
183	A	307	LYS	1	0.956	0.955	40.136	-0.005	-0.005	0.000	0.000	0.000
184	A	308	ASP	-1	-0.868	-0.925	36.283	-0.001	-0.001	0.000	0.000	0.000
185	A	309	MET	0	-0.048	-0.004	36.275	-0.002	-0.002	0.000	0.000	0.000
186	A	310	VAL	0	-0.032	-0.021	37.523	-0.002	-0.002	0.000	0.000	0.000
187	A	311	LYS	1	0.967	1.001	39.055	0.005	0.005	0.000	0.000	0.000
188	A	312	TYR	0	0.033	0.010	37.853	-0.001	-0.001	0.000	0.000	0.000
189	A	313	PRO	0	-0.005	0.030	39.741	0.000	0.000	0.000	0.000	0.000
190	A	314	ILE	0	0.026	0.029	36.947	-0.002	-0.002	0.000	0.000	0.000
191	A	315	PHE	0	-0.013	-0.021	40.117	-0.002	-0.002	0.000	0.000	0.000
192	A	316	TRP	0	-0.027	-0.028	39.024	0.001	0.001	0.000	0.000	0.000
193	A	317	CYS	0	-0.026	0.010	45.706	-0.001	-0.001	0.000	0.000	0.000
194	A	318	GLU	-1	-0.731	-0.819	44.481	-0.028	-0.028	0.000	0.000	0.000
195	A	319	VAL	0	0.023	0.029	48.718	0.000	0.000	0.000	0.000	0.000
196	A	320	TRP	0	-0.019	0.002	49.992	-0.001	-0.001	0.000	0.000	0.000
197	A	321	ASP	-1	-0.732	-0.804	53.096	-0.017	-0.017	0.000	0.000	0.000
198	A	322	LYS	1	0.927	0.956	54.929	0.015	0.015	0.000	0.000	0.000
199	A	323	PHE	0	-0.008	-0.016	57.400	0.000	0.000	0.000	0.000	0.000
200	A	324	SER	0	-0.017	-0.029	54.068	-0.001	-0.001	0.000	0.000	0.000
201	A	325	LYS	1	0.851	0.942	53.046	0.020	0.020	0.000	0.000	0.000
202	A	326	LYS	1	0.917	0.959	47.586	0.025	0.025	0.000	0.000	0.000
203	A	327	TRP	0	-0.012	-0.009	47.242	0.002	0.002	0.000	0.000	0.000
204	A	328	ILE	0	-0.021	-0.013	48.354	0.000	0.000	0.000	0.000	0.000
205	A	329	THR	0	-0.013	-0.018	44.769	0.000	0.000	0.000	0.000	0.000
206	A	330	VAL	0	-0.012	-0.021	47.699	0.001	0.001	0.000	0.000	0.000
207	A	331	ASP	-1	-0.726	-0.871	45.831	-0.015	-0.015	0.000	0.000	0.000
208	A	332	PRO	0	-0.030	-0.023	48.445	0.001	0.001	0.000	0.000	0.000
209	A	333	VAL	0	-0.032	-0.009	48.612	0.001	0.001	0.000	0.000	0.000
210	A	334	ASN	0	-0.054	-0.032	43.216	0.002	0.002	0.000	0.000	0.000
211	A	335	LEU	0	0.014	-0.002	42.870	0.001	0.001	0.000	0.000	0.000
212	A	336	LYS	1	0.848	0.942	47.042	0.009	0.009	0.000	0.000	0.000
213	A	337	THR	0	-0.027	-0.027	48.372	0.000	0.000	0.000	0.000	0.000
214	A	338	ILE	0	-0.003	0.005	49.760	-0.001	-0.001	0.000	0.000	0.000
215	A	339	GLU	-1	-0.800	-0.903	44.171	-0.020	-0.020	0.000	0.000	0.000
216	A	340	GLN	0	0.018	-0.002	48.340	0.000	0.000	0.000	0.000	0.000
217	A	341	VAL	0	0.014	0.015	42.090	0.000	0.000	0.000	0.000	0.000
218	A	342	ARG	1	0.905	0.960	44.646	0.022	0.022	0.000	0.000	0.000
219	A	343	LEU	0	0.093	0.029	40.558	-0.002	-0.002	0.000	0.000	0.000
220	A	344	HIS	0	-0.021	-0.012	38.824	-0.002	-0.002	0.000	0.000	0.000
221	A	345	SER	0	-0.024	-0.005	39.900	0.001	0.001	0.000	0.000	0.000
222	A	346	LYS	1	0.942	0.950	40.136	0.014	0.014	0.000	0.000	0.000
223	A	347	LEU	0	0.012	0.003	41.045	0.001	0.001	0.000	0.000	0.000
224	A	348	ALA	0	-0.066	-0.013	35.684	-0.001	-0.001	0.000	0.000	0.000
225	A	349	PRO	0	-0.027	-0.002	33.477	0.001	0.001	0.000	0.000	0.000
226	A	350	LYS	1	0.973	0.969	34.012	0.023	0.023	0.000	0.000	0.000
227	A	351	GLY	0	0.039	0.025	32.881	0.002	0.002	0.000	0.000	0.000
228	A	352	VAL	0	0.027	-0.003	27.902	-0.002	-0.002	0.000	0.000	0.000
229	A	353	ALA	0	0.056	0.035	30.319	-0.001	-0.001	0.000	0.000	0.000
230	A	354	CYS	0	-0.034	-0.002	32.821	0.000	0.000	0.000	0.000	0.000
231	A	355	CYS	0	-0.091	-0.040	29.990	-0.003	-0.003	0.000	0.000	0.000
232	A	356	GLU	-1	-0.852	-0.906	29.045	-0.001	-0.001	0.000	0.000	0.000
233	A	357	ARG	1	0.861	0.914	29.603	0.003	0.003	0.000	0.000	0.000
234	A	358	ASN	0	0.022	0.010	31.966	-0.005	-0.005	0.000	0.000	0.000
235	A	359	MET	0	0.051	0.058	24.753	-0.004	-0.004	0.000	0.000	0.000
236	A	360	LEU	0	-0.011	-0.005	30.391	-0.004	-0.004	0.000	0.000	0.000
237	A	361	ARG	1	0.803	0.883	27.224	0.042	0.042	0.000	0.000	0.000
238	A	362	TYR	0	0.021	-0.038	28.290	-0.007	-0.007	0.000	0.000	0.000
239	A	363	VAL	0	-0.004	0.015	33.933	0.003	0.003	0.000	0.000	0.000
240	A	364	ILE	0	0.023	0.018	36.510	-0.002	-0.002	0.000	0.000	0.000
241	A	365	ALA	0	0.028	0.009	39.828	0.003	0.003	0.000	0.000	0.000
242	A	366	TYR	0	-0.001	0.000	41.236	-0.001	-0.001	0.000	0.000	0.000
243	A	367	ASP	-1	-0.797	-0.901	46.319	-0.025	-0.025	0.000	0.000	0.000
244	A	368	ARG	1	0.921	0.946	49.871	0.019	0.019	0.000	0.000	0.000
245	A	369	LYS	1	0.904	0.954	52.556	0.021	0.021	0.000	0.000	0.000
246	A	370	TYR	0	0.058	0.042	49.649	0.000	0.000	0.000	0.000	0.000
247	A	371	GLY	0	0.031	0.028	47.652	-0.001	-0.001	0.000	0.000	0.000
248	A	372	CYS	0	-0.032	-0.032	41.909	0.000	0.000	0.000	0.000	0.000
249	A	373	ARG	1	0.821	0.872	41.693	0.035	0.035	0.000	0.000	0.000
250	A	374	ASP	-1	-0.786	-0.849	35.133	-0.051	-0.051	0.000	0.000	0.000
251	A	375	VAL	0	-0.001	-0.007	38.675	-0.001	-0.001	0.000	0.000	0.000
252	A	376	THR	0	0.014	-0.025	33.171	0.001	0.001	0.000	0.000	0.000
253	A	377	ARG	1	0.824	0.913	34.198	0.051	0.051	0.000	0.000	0.000
254	A	378	ARG	1	0.848	0.939	36.961	0.031	0.031	0.000	0.000	0.000
255	A	379	TYR	0	-0.023	-0.057	37.683	0.003	0.003	0.000	0.000	0.000
256	A	380	ALA	0	-0.037	-0.015	32.883	0.001	0.001	0.000	0.000	0.000
257	A	381	GLN	0	-0.022	-0.016	34.390	-0.002	-0.002	0.000	0.000	0.000
258	A	382	TRP	0	0.060	0.041	29.616	-0.002	-0.002	0.000	0.000	0.000
259	A	383	MET	0	-0.012	-0.010	29.695	-0.006	-0.006	0.000	0.000	0.000
260	A	384	ASN	0	-0.030	-0.038	29.442	-0.008	-0.008	0.000	0.000	0.000
261	A	385	SER	0	0.031	0.031	26.209	-0.007	-0.007	0.000	0.000	0.000
262	A	386	LYS	1	0.852	0.934	24.244	0.056	0.056	0.000	0.000	0.000
263	A	387	VAL	0	-0.041	-0.027	25.541	-0.005	-0.005	0.000	0.000	0.000
264	A	388	ARG	1	1.013	1.020	24.308	0.110	0.110	0.000	0.000	0.000
265	A	389	LYS	1	0.961	0.983	19.940	0.094	0.094	0.000	0.000	0.000
266	A	390	ARG	1	0.901	0.917	22.269	0.050	0.050	0.000	0.000	0.000
267	A	391	ARG	1	0.776	0.888	24.518	0.067	0.067	0.000	0.000	0.000
268	A	392	ILE	0	0.005	-0.014	24.395	-0.012	-0.012	0.000	0.000	0.000
269	A	393	THR	0	0.018	-0.002	25.995	-0.004	-0.004	0.000	0.000	0.000
270	A	394	LYS	1	0.873	0.972	18.999	0.158	0.158	0.000	0.000	0.000
271	A	395	ASP	-1	-0.900	-0.947	22.260	-0.147	-0.147	0.000	0.000	0.000
272	A	396	ASP	-1	-0.855	-0.928	24.173	-0.099	-0.099	0.000	0.000	0.000
273	A	397	PHE	0	0.022	0.003	25.597	0.012	0.012	0.000	0.000	0.000
274	A	398	GLY	0	0.011	-0.011	26.460	0.010	0.010	0.000	0.000	0.000
275	A	399	GLU	-1	-0.915	-0.957	27.732	-0.068	-0.068	0.000	0.000	0.000
276	A	400	LYS	1	0.952	0.976	30.192	0.090	0.090	0.000	0.000	0.000
277	A	401	TRP	0	-0.040	-0.028	30.127	0.006	0.006	0.000	0.000	0.000
278	A	402	PHE	0	0.019	-0.010	31.396	0.006	0.006	0.000	0.000	0.000
279	A	403	ARG	1	0.968	0.994	33.128	0.063	0.063	0.000	0.000	0.000
280	A	404	LYS	1	0.970	0.991	34.029	0.070	0.070	0.000	0.000	0.000
281	A	405	VAL	0	0.019	0.017	34.595	0.004	0.004	0.000	0.000	0.000
282	A	406	ILE	0	0.007	0.000	37.263	0.003	0.003	0.000	0.000	0.000
283	A	407	THR	0	-0.043	-0.030	39.374	0.003	0.003	0.000	0.000	0.000
284	A	408	ALA	0	-0.011	-0.004	40.734	0.002	0.002	0.000	0.000	0.000
285	A	409	LEU	0	-0.022	-0.012	40.091	0.002	0.002	0.000	0.000	0.000
286	A	410	HIS	0	-0.047	0.017	43.577	0.003	0.003	0.000	0.000	0.000
287	A	411	HIS	0	-0.017	-0.018	45.326	0.001	0.001	0.000	0.000	0.000
288	A	412	ARG	1	0.794	0.887	48.505	0.031	0.031	0.000	0.000	0.000
289	A	413	LYS	1	0.942	0.966	48.250	0.031	0.031	0.000	0.000	0.000
290	A	414	ARG	1	0.814	0.887	44.659	0.038	0.038	0.000	0.000	0.000
291	A	415	THR	0	-0.012	0.001	49.899	0.002	0.002	0.000	0.000	0.000
292	A	416	LYS	1	1.102	1.039	51.064	0.026	0.026	0.000	0.000	0.000
293	A	417	ILE	0	-0.041	-0.018	49.986	-0.001	-0.001	0.000	0.000	0.000
294	A	418	ASP	-1	-0.780	-0.895	47.017	-0.032	-0.032	0.000	0.000	0.000
295	A	419	ASP	-1	-0.821	-0.892	46.704	-0.034	-0.034	0.000	0.000	0.000
296	A	420	TYR	0	-0.010	-0.017	47.804	0.000	0.000	0.000	0.000	0.000
297	A	421	GLU	-1	-0.759	-0.837	44.058	-0.033	-0.033	0.000	0.000	0.000
298	A	422	ASP	-1	-0.721	-0.841	43.156	-0.041	-0.041	0.000	0.000	0.000
299	A	423	GLN	0	-0.014	0.000	43.196	-0.001	-0.001	0.000	0.000	0.000
300	A	424	TYR	0	-0.046	-0.026	42.424	-0.001	-0.001	0.000	0.000	0.000
301	A	425	PHE	0	-0.012	-0.041	39.642	0.000	0.000	0.000	0.000	0.000
302	A	426	PHE	0	0.064	0.047	39.560	-0.002	-0.002	0.000	0.000	0.000
303	A	427	GLN	0	0.063	0.020	40.133	0.000	0.000	0.000	0.000	0.000
304	A	428	ARG	1	0.796	0.930	37.915	0.036	0.036	0.000	0.000	0.000
305	A	429	ASP	-1	-0.864	-0.937	35.206	-0.056	-0.056	0.000	0.000	0.000
306	A	430	GLU	-1	-0.969	-0.973	35.934	-0.044	-0.044	0.000	0.000	0.000
307	A	431	SER	0	-0.040	-0.056	37.856	0.001	0.001	0.000	0.000	0.000
308	A	432	GLU	-1	-0.872	-0.906	30.990	-0.060	-0.060	0.000	0.000	0.000
309	A	433	GLY	0	0.064	0.033	34.389	0.001	0.001	0.000	0.000	0.000
310	A	434	ILE	0	-0.047	-0.027	29.253	-0.004	-0.004	0.000	0.000	0.000
311	A	435	PRO	0	-0.049	-0.021	26.509	0.003	0.003	0.000	0.000	0.000
312	A	436	ASP	-1	-0.857	-0.931	27.644	-0.046	-0.046	0.000	0.000	0.000
313	A	437	SER	0	-0.015	-0.012	22.416	-0.001	-0.001	0.000	0.000	0.000
314	A	438	VAL	0	0.051	0.014	18.802	-0.007	-0.007	0.000	0.000	0.000
315	A	439	GLN	0	-0.029	-0.022	17.812	-0.017	-0.017	0.000	0.000	0.000
316	A	440	ASP	-1	-0.833	-0.916	19.402	-0.090	-0.090	0.000	0.000	0.000
317	A	441	LEU	0	-0.002	-0.005	22.538	0.002	0.002	0.000	0.000	0.000
318	A	442	LYS	1	0.843	0.938	17.074	0.172	0.172	0.000	0.000	0.000
319	A	443	ASN	0	-0.089	-0.048	19.300	-0.010	-0.010	0.000	0.000	0.000
320	A	444	HIS	0	0.068	0.073	22.216	0.002	0.002	0.000	0.000	0.000
321	A	445	PRO	0	-0.057	-0.046	25.395	-0.004	-0.004	0.000	0.000	0.000
322	A	446	TYR	0	0.012	-0.014	28.509	0.002	0.002	0.000	0.000	0.000
323	A	447	TYR	0	0.014	0.002	28.297	0.004	0.004	0.000	0.000	0.000
324	A	448	VAL	0	-0.003	-0.012	24.479	-0.010	-0.010	0.000	0.000	0.000
325	A	449	LEU	0	0.008	0.015	21.569	0.010	0.010	0.000	0.000	0.000
326	A	450	GLU	-1	-0.845	-0.945	24.679	-0.089	-0.089	0.000	0.000	0.000
327	A	451	GLN	0	0.014	-0.003	20.098	0.008	0.008	0.000	0.000	0.000
328	A	452	ASP	-1	-0.879	-0.946	19.687	-0.192	-0.192	0.000	0.000	0.000
329	A	453	ILE	0	-0.063	0.000	21.989	-0.005	-0.005	0.000	0.000	0.000
330	A	454	LYS	1	0.970	0.980	19.825	0.197	0.197	0.000	0.000	0.000
331	A	455	GLN	0	0.015	-0.012	23.385	0.001	0.001	0.000	0.000	0.000
332	A	456	THR	0	-0.006	-0.005	25.256	0.005	0.005	0.000	0.000	0.000
333	A	457	GLN	0	-0.005	0.013	26.278	-0.003	-0.003	0.000	0.000	0.000
334	A	458	ILE	0	-0.015	-0.018	29.367	0.000	0.000	0.000	0.000	0.000
335	A	459	VAL	0	0.017	0.019	31.794	-0.001	-0.001	0.000	0.000	0.000
336	A	460	LYS	1	0.894	0.961	33.873	0.067	0.067	0.000	0.000	0.000
337	A	461	PRO	0	0.045	0.011	37.215	0.001	0.001	0.000	0.000	0.000
338	A	462	GLY	0	0.045	0.020	40.214	0.001	0.001	0.000	0.000	0.000
339	A	463	CYS	0	-0.064	-0.010	37.296	0.001	0.001	0.000	0.000	0.000
340	A	464	LYS	1	0.999	0.993	36.158	0.038	0.038	0.000	0.000	0.000
341	A	465	GLU	-1	-0.943	-0.976	32.863	-0.054	-0.054	0.000	0.000	0.000
342	A	466	CYS	0	-0.057	-0.039	33.081	0.003	0.003	0.000	0.000	0.000
343	A	467	GLY	0	0.026	0.009	33.185	0.004	0.004	0.000	0.000	0.000
344	A	468	TYR	0	-0.017	-0.009	30.618	-0.003	-0.003	0.000	0.000	0.000
345	A	469	LEU	0	0.012	0.023	24.320	0.001	0.001	0.000	0.000	0.000
346	A	470	LYS	1	0.949	0.980	27.397	0.022	0.022	0.000	0.000	0.000
347	A	471	VAL	0	-0.033	-0.013	21.554	0.000	0.000	0.000	0.000	0.000
348	A	472	HIS	0	0.011	-0.002	24.812	0.004	0.004	0.000	0.000	0.000
349	A	473	GLY	0	0.062	0.032	24.351	0.000	0.000	0.000	0.000	0.000
350	A	474	LYS	1	0.986	0.995	25.978	-0.006	-0.006	0.000	0.000	0.000
351	A	475	VAL	0	0.026	0.015	22.695	-0.002	-0.002	0.000	0.000	0.000
352	A	476	GLY	0	-0.017	0.000	24.177	-0.006	-0.006	0.000	0.000	0.000
353	A	477	LYS	1	0.953	0.965	21.363	0.050	0.050	0.000	0.000	0.000
354	A	478	VAL	0	0.033	0.009	26.174	-0.003	-0.003	0.000	0.000	0.000
355	A	479	LEU	0	-0.048	-0.017	22.353	-0.003	-0.003	0.000	0.000	0.000
356	A	480	LYS	1	0.938	0.985	26.926	0.067	0.067	0.000	0.000	0.000
357	A	481	VAL	0	-0.017	-0.004	27.334	-0.010	-0.010	0.000	0.000	0.000
358	A	482	TYR	0	0.073	0.034	29.033	0.005	0.005	0.000	0.000	0.000
359	A	483	ALA	0	0.075	0.034	30.170	-0.005	-0.005	0.000	0.000	0.000
360	A	484	LYS	1	0.910	0.946	25.474	0.122	0.122	0.000	0.000	0.000
361	A	485	ARG	1	0.936	0.977	31.206	0.055	0.055	0.000	0.000	0.000
362	A	486	ASP	-1	-0.848	-0.922	34.045	-0.055	-0.055	0.000	0.000	0.000
363	A	487	ILE	0	-0.069	-0.024	29.173	0.000	0.000	0.000	0.000	0.000
364	A	488	ALA	0	-0.013	-0.016	32.576	0.001	0.001	0.000	0.000	0.000
365	A	489	ASP	-1	-0.920	-0.962	29.367	-0.111	-0.111	0.000	0.000	0.000
366	A	490	LEU	0	-0.048	-0.028	31.025	0.006	0.006	0.000	0.000	0.000
367	A	491	LYS	1	0.915	0.956	30.953	0.082	0.082	0.000	0.000	0.000
368	A	492	SER	0	0.051	0.029	31.472	0.007	0.007	0.000	0.000	0.000
369	A	493	ALA	0	0.052	0.013	33.559	0.001	0.001	0.000	0.000	0.000
370	A	494	ARG	1	0.929	0.985	33.397	0.073	0.073	0.000	0.000	0.000
371	A	495	GLN	0	0.036	0.009	29.057	0.001	0.001	0.000	0.000	0.000
372	A	496	TRP	0	0.007	0.004	33.225	-0.001	-0.001	0.000	0.000	0.000
373	A	497	TYR	0	0.045	0.048	36.463	0.001	0.001	0.000	0.000	0.000
374	A	498	MET	0	-0.083	-0.031	31.284	0.002	0.002	0.000	0.000	0.000
375	A	499	ASN	0	-0.104	-0.066	33.543	-0.003	-0.003	0.000	0.000	0.000
376	A	500	GLY	0	0.033	0.020	37.236	0.003	0.003	0.000	0.000	0.000
377	A	501	ARG	1	0.851	0.910	39.807	0.057	0.057	0.000	0.000	0.000
378	A	502	ILE	0	0.030	0.011	40.521	-0.003	-0.003	0.000	0.000	0.000
379	A	503	LEU	0	-0.044	-0.028	39.024	0.000	0.000	0.000	0.000	0.000
380	A	504	LYS	1	0.994	1.012	42.899	0.045	0.045	0.000	0.000	0.000
381	A	505	THR	0	0.051	0.020	45.855	-0.001	-0.001	0.000	0.000	0.000
382	A	506	GLY	0	0.014	0.024	47.635	0.000	0.000	0.000	0.000	0.000
383	A	507	SER	0	-0.028	-0.021	42.732	-0.001	-0.001	0.000	0.000	0.000
384	A	508	ARG	1	0.945	0.970	41.121	0.041	0.041	0.000	0.000	0.000
385	A	509	CYS	0	-0.041	-0.013	36.299	0.000	0.000	0.000	0.000	0.000
386	A	510	LYS	1	0.925	0.960	35.593	0.056	0.056	0.000	0.000	0.000
387	A	511	LYS	1	0.905	0.963	28.233	0.095	0.095	0.000	0.000	0.000
388	A	512	VAL	0	0.008	-0.001	31.968	0.000	0.000	0.000	0.000	0.000
389	A	513	ILE	0	-0.016	0.020	26.073	-0.001	-0.001	0.000	0.000	0.000
390	A	514	LYS	1	0.919	0.961	26.943	0.082	0.082	0.000	0.000	0.000
391	A	515	ARG	0	0.059	0.033	21.881	-0.020	-0.020	0.000	0.000	0.000
392	A	516	NME	0	-0.009	-0.006	22.817	0.008	0.008	0.000	0.000	0.000
393	A	527	ACE	0	0.035	0.012	30.928	0.001	0.001	0.000	0.000	0.000
394	A	528	ASH	0	-0.028	-0.032	29.537	-0.008	-0.008	0.000	0.000	0.000
395	A	529	GLU	-1	-0.883	-0.934	28.389	-0.100	-0.100	0.000	0.000	0.000
396	A	530	ARG	1	0.954	0.974	31.701	0.055	0.055	0.000	0.000	0.000
397	A	531	LEU	0	-0.013	-0.009	29.197	-0.002	-0.002	0.000	0.000	0.000
398	A	532	TYR	0	0.043	0.014	33.804	0.003	0.003	0.000	0.000	0.000
399	A	533	SER	0	-0.014	-0.018	35.557	-0.004	-0.004	0.000	0.000	0.000
400	A	534	PHE	0	0.040	0.008	37.610	0.002	0.002	0.000	0.000	0.000
401	A	535	GLU	-1	-0.863	-0.925	39.612	-0.054	-0.054	0.000	0.000	0.000
402	A	536	ASP	-1	-0.856	-0.927	40.245	-0.051	-0.051	0.000	0.000	0.000
403	A	537	THR	0	-0.086	-0.032	39.242	0.000	0.000	0.000	0.000	0.000
404	A	538	GLU	-1	-0.919	-0.973	42.589	-0.039	-0.039	0.000	0.000	0.000
405	A	539	LEU	0	-0.053	-0.021	44.016	-0.003	-0.003	0.000	0.000	0.000
406	A	540	TYR	0	0.023	-0.002	43.660	0.001	0.001	0.000	0.000	0.000
407	A	541	ILE	0	0.016	0.003	45.539	0.000	0.000	0.000	0.000	0.000
408	A	542	PRO	0	-0.045	0.003	47.111	0.001	0.001	0.000	0.000	0.000
409	A	543	PRO	0	0.034	0.007	48.976	0.001	0.001	0.000	0.000	0.000
410	A	544	LEU	0	-0.019	-0.012	51.905	-0.001	-0.001	0.000	0.000	0.000
411	A	545	ALA	0	-0.019	-0.006	53.813	0.000	0.000	0.000	0.000	0.000
412	A	546	SER	0	0.056	0.022	55.213	0.001	0.001	0.000	0.000	0.000
413	A	547	ALA	0	0.037	0.003	58.628	0.000	0.000	0.000	0.000	0.000
414	A	548	SER	0	0.016	0.013	59.542	0.000	0.000	0.000	0.000	0.000
415	A	549	GLY	0	-0.021	-0.017	56.986	0.000	0.000	0.000	0.000	0.000
416	A	550	GLU	-1	-0.950	-0.965	54.841	-0.029	-0.029	0.000	0.000	0.000
417	A	551	ILE	0	-0.003	-0.003	49.229	-0.001	-0.001	0.000	0.000	0.000
418	A	552	THR	0	0.010	-0.002	49.549	0.000	0.000	0.000	0.000	0.000
419	A	553	LYS	1	0.877	0.947	47.227	0.032	0.032	0.000	0.000	0.000
420	A	554	ASN	0	0.026	0.016	41.804	0.002	0.002	0.000	0.000	0.000
421	A	555	THR	0	0.033	-0.004	43.110	0.001	0.001	0.000	0.000	0.000
422	A	556	PHE	0	-0.036	-0.026	39.080	0.000	0.000	0.000	0.000	0.000
423	A	557	GLY	0	0.034	0.035	43.973	0.000	0.000	0.000	0.000	0.000
424	A	558	ASN	0	-0.041	-0.024	41.150	0.001	0.001	0.000	0.000	0.000
425	A	559	ILE	0	0.056	0.034	43.918	0.001	0.001	0.000	0.000	0.000
426	A	560	GLU	-1	-0.912	-0.970	38.913	-0.061	-0.061	0.000	0.000	0.000
427	A	561	VAL	0	0.018	0.004	40.272	0.002	0.002	0.000	0.000	0.000
428	A	562	PHE	0	-0.007	-0.028	36.041	-0.003	-0.003	0.000	0.000	0.000
429	A	563	ALA	0	0.020	-0.004	37.601	-0.003	-0.003	0.000	0.000	0.000
430	A	564	PRO	0	0.011	0.019	40.283	0.002	0.002	0.000	0.000	0.000
431	A	565	THR	0	0.018	-0.004	43.324	0.002	0.002	0.000	0.000	0.000
432	A	566	MET	0	-0.078	-0.010	40.868	0.000	0.000	0.000	0.000	0.000
433	A	567	ILE	0	-0.016	0.017	44.528	0.000	0.000	0.000	0.000	0.000
434	A	568	PRO	0	0.018	0.008	46.892	0.001	0.001	0.000	0.000	0.000
435	A	569	GLY	0	0.059	0.031	50.349	0.000	0.000	0.000	0.000	0.000
436	A	570	ASN	0	-0.015	-0.009	52.935	-0.001	-0.001	0.000	0.000	0.000
437	A	571	CYS	0	-0.048	-0.007	50.855	0.001	0.001	0.000	0.000	0.000
438	A	572	CYS	0	-0.079	-0.037	49.436	0.000	0.000	0.000	0.000	0.000
439	A	573	LEU	0	0.020	0.006	41.749	0.000	0.000	0.000	0.000	0.000
440	A	574	VAL	0	0.015	0.015	46.438	0.000	0.000	0.000	0.000	0.000
441	A	575	GLU	-1	-0.948	-0.979	38.470	-0.061	-0.061	0.000	0.000	0.000
442	A	576	ASN	0	0.068	0.010	42.394	0.000	0.000	0.000	0.000	0.000
443	A	577	PRO	0	-0.049	-0.018	39.479	0.000	0.000	0.000	0.000	0.000
444	A	578	VAL	0	0.047	0.021	41.396	0.000	0.000	0.000	0.000	0.000
445	A	579	ALA	0	0.026	0.019	44.915	0.002	0.002	0.000	0.000	0.000
446	A	580	ILE	0	-0.015	-0.006	42.440	0.001	0.001	0.000	0.000	0.000
447	A	581	LYS	1	0.953	0.986	46.235	0.034	0.034	0.000	0.000	0.000
448	A	582	ALA	0	0.086	0.041	48.157	0.001	0.001	0.000	0.000	0.000
449	A	583	ALA	0	0.001	-0.002	49.733	0.001	0.001	0.000	0.000	0.000
450	A	584	ARG	1	0.896	0.934	45.976	0.036	0.036	0.000	0.000	0.000
451	A	585	PHE	0	0.011	0.019	51.780	0.001	0.001	0.000	0.000	0.000
452	A	586	LEU	0	-0.027	-0.014	54.021	0.001	0.001	0.000	0.000	0.000
453	A	587	GLY	0	-0.019	0.010	55.190	0.001	0.001	0.000	0.000	0.000
454	A	588	VAL	0	-0.019	0.005	54.539	0.001	0.001	0.000	0.000	0.000
455	A	589	GLU	-1	-0.906	-0.944	54.705	-0.029	-0.029	0.000	0.000	0.000
456	A	590	PHE	0	-0.031	-0.042	47.555	-0.001	-0.001	0.000	0.000	0.000
457	A	591	ALA	0	-0.019	-0.010	47.395	0.000	0.000	0.000	0.000	0.000
458	A	592	PRO	0	0.000	0.013	43.843	-0.001	-0.001	0.000	0.000	0.000
459	A	593	ALA	0	0.035	0.004	42.472	-0.001	-0.001	0.000	0.000	0.000
460	A	594	VAL	0	-0.042	-0.016	36.809	-0.003	-0.003	0.000	0.000	0.000
461	A	595	THR	0	0.036	0.006	37.117	-0.002	-0.002	0.000	0.000	0.000
462	A	596	SER	0	-0.048	-0.027	31.774	-0.006	-0.006	0.000	0.000	0.000
463	A	597	PHE	0	-0.025	-0.023	30.377	0.003	0.003	0.000	0.000	0.000
464	A	598	LYS	1	0.925	0.979	28.144	0.087	0.087	0.000	0.000	0.000
465	A	599	PHE	0	0.013	-0.016	20.833	0.005	0.005	0.000	0.000	0.000
466	A	600	GLU	-1	-0.823	-0.885	19.193	-0.190	-0.190	0.000	0.000	0.000
467	A	601	ARG	1	0.848	0.895	18.828	0.170	0.170	0.000	0.000	0.000
468	A	602	GLY	0	0.030	0.023	23.857	0.008	0.008	0.000	0.000	0.000
469	A	603	SER	0	-0.042	-0.013	26.180	0.008	0.008	0.000	0.000	0.000
470	A	604	THR	0	0.077	0.028	28.221	0.000	0.000	0.000	0.000	0.000
471	A	605	VAL	0	0.012	0.014	31.319	0.003	0.003	0.000	0.000	0.000
472	A	606	LYS	1	0.902	0.956	28.784	0.084	0.084	0.000	0.000	0.000
473	A	607	PRO	0	0.023	-0.005	31.969	-0.005	-0.005	0.000	0.000	0.000
474	A	608	VAL	0	-0.009	-0.001	31.977	0.001	0.001	0.000	0.000	0.000
475	A	609	LEU	0	0.013	0.003	35.156	0.000	0.000	0.000	0.000	0.000
476	A	610	SER	0	-0.015	0.011	37.468	0.000	0.000	0.000	0.000	0.000
477	A	611	GLY	0	0.062	0.017	39.197	0.001	0.001	0.000	0.000	0.000
478	A	612	ILE	0	-0.027	0.023	42.965	-0.001	-0.001	0.000	0.000	0.000
479	A	613	VAL	0	-0.004	0.004	45.424	-0.001	-0.001	0.000	0.000	0.000
480	A	614	VAL	0	0.044	0.005	47.901	0.001	0.001	0.000	0.000	0.000
481	A	615	ALA	0	0.114	0.042	51.634	-0.001	-0.001	0.000	0.000	0.000
482	A	616	LYS	1	0.889	0.934	53.191	0.033	0.033	0.000	0.000	0.000
483	A	617	TRP	0	0.006	0.006	55.541	0.000	0.000	0.000	0.000	0.000
484	A	618	LEU	0	0.018	0.013	55.600	0.001	0.001	0.000	0.000	0.000
485	A	619	ARG	1	0.833	0.910	49.186	0.034	0.034	0.000	0.000	0.000
486	A	620	GLU	-1	-0.848	-0.925	54.213	-0.027	-0.027	0.000	0.000	0.000
487	A	621	ALA	0	-0.002	0.007	56.412	0.000	0.000	0.000	0.000	0.000
488	A	622	ILE	0	0.018	-0.011	50.682	0.000	0.000	0.000	0.000	0.000
489	A	623	GLU	-1	-0.856	-0.918	50.687	-0.035	-0.035	0.000	0.000	0.000
490	A	624	THR	0	-0.027	-0.012	53.011	0.000	0.000	0.000	0.000	0.000
491	A	625	ALA	0	0.001	-0.002	53.425	0.000	0.000	0.000	0.000	0.000
492	A	626	ILE	0	-0.076	-0.049	47.687	-0.001	-0.001	0.000	0.000	0.000
493	A	627	ASP	-1	-0.982	-0.985	50.131	-0.027	-0.027	0.000	0.000	0.000
494	A	628	GLY	0	0.050	0.042	52.147	0.000	0.000	0.000	0.000	0.000
495	A	629	ILE	0	-0.053	-0.048	48.049	0.000	0.000	0.000	0.000	0.000
496	A	630	GLU	-1	-0.991	-0.998	51.197	-0.025	-0.025	0.000	0.000	0.000
497	A	631	PHE	0	-0.089	-0.042	52.149	0.001	0.001	0.000	0.000	0.000
498	A	632	ILE	-1	-1.009	-0.975	51.709	-0.026	-0.026	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:ACE )