FMO DATABASE

FMODB ID: 8N53Y

Calculation Name: 5XGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XGC

Chain ID: A

ChEMBL ID:

UniProt ID: P52306

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	473
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7935114.553389
FMO2-HF: Nuclear repulsion	7750319.058921
FMO2-HF: Total energy	-184795.494468
FMO2-MP2: Total energy	-185325.29512

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:79:GLU)

Summations of interaction energy for fragment #1(A:79:GLU)

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.
46.563	49.041	0.02	-0.86	-1.638	0.005

Interaction energy analysis for fragmet #1(A:79:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.890 / q_NPA : -0.945

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	81	MET	0	-0.043	-0.021	3.597	-4.980	-2.634	0.021	-0.851	-1.516	0.005
4	A	82	ARG	1	0.950	0.971	4.779	-35.286	-35.154	-0.001	-0.009	-0.122	0.000
5	A	83	ILE	0	0.009	0.002	7.762	-0.340	-0.340	0.000	0.000	0.000	0.000
6	A	84	PRO	0	-0.033	-0.010	10.908	-0.696	-0.696	0.000	0.000	0.000	0.000
7	A	85	CYS	0	0.007	0.003	14.012	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	86	VAL	0	0.047	0.020	17.050	0.515	0.515	0.000	0.000	0.000	0.000
9	A	87	ASP	-1	-0.806	-0.903	16.561	16.451	16.451	0.000	0.000	0.000	0.000
10	A	88	ALA	0	0.044	0.018	19.117	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	89	GLY	0	-0.032	-0.004	15.822	-0.406	-0.406	0.000	0.000	0.000	0.000
12	A	90	LEU	0	-0.031	-0.022	16.415	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	91	ILE	0	0.040	0.017	17.598	-0.446	-0.446	0.000	0.000	0.000	0.000
14	A	92	SER	0	-0.019	-0.028	19.487	-0.619	-0.619	0.000	0.000	0.000	0.000
15	A	93	PRO	0	-0.023	-0.017	17.616	-0.549	-0.549	0.000	0.000	0.000	0.000
16	A	94	LEU	0	0.027	0.019	20.785	-0.470	-0.470	0.000	0.000	0.000	0.000
17	A	95	VAL	0	0.035	0.024	23.540	-0.505	-0.505	0.000	0.000	0.000	0.000
18	A	96	GLN	0	-0.044	-0.019	20.612	-0.248	-0.248	0.000	0.000	0.000	0.000
19	A	97	LEU	0	0.005	0.012	22.369	-0.316	-0.316	0.000	0.000	0.000	0.000
20	A	98	LEU	0	-0.020	0.004	26.255	-0.358	-0.358	0.000	0.000	0.000	0.000
21	A	99	ASN	0	-0.070	-0.045	28.172	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	100	SER	0	0.003	0.011	28.686	-0.232	-0.232	0.000	0.000	0.000	0.000
23	A	101	LYS	1	0.976	0.975	30.698	-8.752	-8.752	0.000	0.000	0.000	0.000
24	A	102	ASP	-1	-0.898	-0.935	30.101	9.035	9.035	0.000	0.000	0.000	0.000
25	A	103	GLN	0	0.069	0.009	31.708	0.045	0.045	0.000	0.000	0.000	0.000
26	A	104	GLU	-1	-0.804	-0.879	28.969	9.432	9.432	0.000	0.000	0.000	0.000
27	A	105	VAL	0	-0.023	-0.024	26.352	0.240	0.240	0.000	0.000	0.000	0.000
28	A	106	LEU	0	-0.027	-0.006	28.248	0.225	0.225	0.000	0.000	0.000	0.000
29	A	107	LEU	0	0.026	0.019	30.798	0.071	0.071	0.000	0.000	0.000	0.000
30	A	108	GLN	0	-0.125	-0.066	25.179	0.410	0.410	0.000	0.000	0.000	0.000
31	A	109	THR	0	0.002	-0.021	25.562	0.304	0.304	0.000	0.000	0.000	0.000
32	A	110	GLY	0	0.004	-0.002	26.908	0.105	0.105	0.000	0.000	0.000	0.000
33	A	111	ARG	1	0.943	0.968	28.714	-9.828	-9.828	0.000	0.000	0.000	0.000
34	A	112	ALA	0	-0.035	-0.010	24.464	0.054	0.054	0.000	0.000	0.000	0.000
35	A	113	LEU	0	0.014	0.001	25.407	0.100	0.100	0.000	0.000	0.000	0.000
36	A	114	GLY	0	0.047	0.038	27.695	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	115	ASN	0	-0.070	-0.034	25.895	-0.226	-0.226	0.000	0.000	0.000	0.000
38	A	116	ILE	0	-0.051	-0.005	23.563	0.229	0.229	0.000	0.000	0.000	0.000
39	A	117	CYS	0	-0.036	-0.015	26.263	-0.451	-0.451	0.000	0.000	0.000	0.000
40	A	118	TYR	0	-0.011	-0.050	26.271	0.514	0.514	0.000	0.000	0.000	0.000
41	A	119	ASP	-1	-0.795	-0.895	26.940	10.945	10.945	0.000	0.000	0.000	0.000
42	A	120	SER	0	-0.024	-0.001	23.477	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	121	HIS	0	0.092	0.027	26.605	0.277	0.277	0.000	0.000	0.000	0.000
44	A	122	SER	0	-0.048	-0.025	23.292	0.047	0.047	0.000	0.000	0.000	0.000
45	A	123	LEU	0	-0.002	0.012	21.850	0.185	0.185	0.000	0.000	0.000	0.000
46	A	124	GLN	0	0.053	0.033	25.455	-0.368	-0.368	0.000	0.000	0.000	0.000
47	A	125	ALA	0	-0.001	0.005	27.241	-0.212	-0.212	0.000	0.000	0.000	0.000
48	A	126	GLN	0	-0.034	-0.029	23.122	-0.245	-0.245	0.000	0.000	0.000	0.000
49	A	127	LEU	0	-0.010	0.009	26.565	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	128	ILE	0	-0.005	0.002	29.041	-0.218	-0.218	0.000	0.000	0.000	0.000
51	A	129	ASN	0	-0.022	-0.015	27.447	-0.426	-0.426	0.000	0.000	0.000	0.000
52	A	130	MET	0	-0.075	-0.028	23.343	0.108	0.108	0.000	0.000	0.000	0.000
53	A	131	GLY	0	0.033	0.022	28.556	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	132	VAL	0	0.012	0.010	28.240	-0.216	-0.216	0.000	0.000	0.000	0.000
55	A	133	ILE	0	0.062	0.041	31.289	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	134	PRO	0	0.059	0.026	34.650	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	135	THR	0	-0.079	-0.047	31.585	-0.207	-0.207	0.000	0.000	0.000	0.000
58	A	136	LEU	0	0.042	0.012	32.264	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	137	VAL	0	0.003	0.010	35.395	-0.170	-0.170	0.000	0.000	0.000	0.000
60	A	138	LYS	1	0.866	0.939	34.677	-8.541	-8.541	0.000	0.000	0.000	0.000
61	A	139	LEU	0	-0.066	-0.027	33.066	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	140	LEU	0	0.070	0.039	37.745	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	141	GLY	0	0.050	0.023	40.490	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	142	ILE	0	-0.070	-0.032	38.738	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	143	HIS	0	-0.028	-0.014	36.839	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	144	CYS	0	-0.006	0.022	41.279	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	145	GLN	0	-0.034	-0.026	43.337	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	146	ASN	0	0.004	0.001	38.337	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	147	ALA	0	0.055	0.020	41.434	0.099	0.099	0.000	0.000	0.000	0.000
70	A	148	ALA	0	0.061	0.036	37.256	0.057	0.057	0.000	0.000	0.000	0.000
71	A	149	LEU	0	-0.018	-0.018	34.423	0.163	0.163	0.000	0.000	0.000	0.000
72	A	150	THR	0	0.023	0.009	37.660	0.052	0.052	0.000	0.000	0.000	0.000
73	A	151	GLU	-1	-0.846	-0.919	39.371	7.298	7.298	0.000	0.000	0.000	0.000
74	A	152	MET	0	-0.046	-0.012	33.292	0.176	0.176	0.000	0.000	0.000	0.000
75	A	153	CYS	0	-0.049	-0.023	35.449	0.208	0.208	0.000	0.000	0.000	0.000
76	A	154	LEU	0	-0.003	-0.002	37.049	0.033	0.033	0.000	0.000	0.000	0.000
77	A	155	VAL	0	0.026	0.015	34.545	0.023	0.023	0.000	0.000	0.000	0.000
78	A	156	ALA	0	-0.012	-0.005	33.346	0.133	0.133	0.000	0.000	0.000	0.000
79	A	157	PHE	0	-0.032	-0.038	34.652	0.088	0.088	0.000	0.000	0.000	0.000
80	A	158	GLY	0	0.037	0.019	37.539	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	159	ASN	0	-0.023	-0.015	32.975	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	160	LEU	0	-0.019	-0.014	31.264	0.105	0.105	0.000	0.000	0.000	0.000
83	A	161	ALA	0	-0.014	0.024	34.862	0.012	0.012	0.000	0.000	0.000	0.000
84	A	162	GLU	-1	-0.921	-0.949	35.169	8.445	8.445	0.000	0.000	0.000	0.000
85	A	163	LEU	0	-0.025	-0.008	31.980	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	164	GLU	-1	-0.915	-0.958	36.708	7.393	7.393	0.000	0.000	0.000	0.000
87	A	165	SER	0	-0.018	-0.027	34.165	-0.140	-0.140	0.000	0.000	0.000	0.000
88	A	166	SER	0	-0.027	-0.050	35.337	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	167	LYS	1	0.791	0.892	36.939	-7.526	-7.526	0.000	0.000	0.000	0.000
90	A	168	GLU	-1	-0.908	-0.938	39.208	7.615	7.615	0.000	0.000	0.000	0.000
91	A	169	GLN	0	-0.035	-0.036	35.962	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	170	PHE	0	0.006	-0.010	36.996	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	171	ALA	0	0.002	0.019	40.697	-0.127	-0.127	0.000	0.000	0.000	0.000
94	A	172	SER	0	-0.031	0.007	40.929	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	173	THR	0	-0.063	-0.051	39.456	0.090	0.090	0.000	0.000	0.000	0.000
96	A	174	ASN	0	0.021	-0.004	42.903	0.001	0.001	0.000	0.000	0.000	0.000
97	A	175	ILE	0	0.000	0.016	41.319	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	176	ALA	0	0.059	0.032	43.994	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.832	-0.913	47.385	5.952	5.952	0.000	0.000	0.000	0.000
100	A	178	GLU	-1	-0.940	-0.985	44.019	6.496	6.496	0.000	0.000	0.000	0.000
101	A	179	LEU	0	0.044	0.017	43.416	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	180	VAL	0	0.005	0.017	47.118	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	181	LYS	1	0.810	0.895	48.763	-6.204	-6.204	0.000	0.000	0.000	0.000
104	A	182	LEU	0	-0.028	-0.013	44.749	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	183	PHE	0	0.050	0.020	48.923	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	184	LYS	1	0.842	0.909	51.184	-5.587	-5.587	0.000	0.000	0.000	0.000
107	A	185	LYS	1	0.815	0.910	47.565	-6.367	-6.367	0.000	0.000	0.000	0.000
108	A	186	GLN	0	-0.046	-0.009	48.535	0.000	0.000	0.000	0.000	0.000	0.000
109	A	187	ILE	0	-0.024	-0.025	52.443	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	188	GLU	-1	-0.925	-0.959	48.412	6.212	6.212	0.000	0.000	0.000	0.000
111	A	189	HIS	1	0.862	0.920	51.086	-5.921	-5.921	0.000	0.000	0.000	0.000
112	A	190	ASP	-1	-0.815	-0.894	47.441	6.247	6.247	0.000	0.000	0.000	0.000
113	A	191	LYS	1	0.882	0.931	43.934	-6.621	-6.621	0.000	0.000	0.000	0.000
114	A	192	ARG	1	0.824	0.922	47.785	-5.632	-5.632	0.000	0.000	0.000	0.000
115	A	193	GLU	-1	-0.887	-0.927	47.988	6.204	6.204	0.000	0.000	0.000	0.000
116	A	194	MET	0	0.034	0.015	42.735	0.119	0.119	0.000	0.000	0.000	0.000
117	A	195	ILE	0	-0.052	-0.022	44.473	0.103	0.103	0.000	0.000	0.000	0.000
118	A	196	PHE	0	-0.003	-0.022	46.563	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	197	GLU	-1	-0.923	-0.958	43.484	7.045	7.045	0.000	0.000	0.000	0.000
120	A	198	VAL	0	-0.035	-0.014	41.072	0.130	0.130	0.000	0.000	0.000	0.000
121	A	199	LEU	0	-0.029	-0.029	43.377	0.023	0.023	0.000	0.000	0.000	0.000
122	A	200	ALA	0	-0.020	-0.002	46.529	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	201	PRO	0	0.043	0.023	42.011	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	202	LEU	0	0.005	0.004	41.110	0.056	0.056	0.000	0.000	0.000	0.000
125	A	203	ALA	0	-0.013	-0.015	44.336	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	204	GLU	-1	-0.852	-0.930	44.008	6.982	6.982	0.000	0.000	0.000	0.000
127	A	205	ASN	0	0.020	0.013	44.162	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	206	ASP	-1	-0.797	-0.900	46.735	6.147	6.147	0.000	0.000	0.000	0.000
129	A	207	ALA	0	0.015	0.016	47.386	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	208	ILE	0	0.010	0.014	44.210	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	209	LYS	1	0.796	0.909	48.166	-6.297	-6.297	0.000	0.000	0.000	0.000
132	A	210	LEU	0	-0.014	-0.013	51.575	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	211	GLN	0	-0.035	-0.037	46.868	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	212	LEU	0	0.004	0.005	48.623	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	213	VAL	0	-0.054	-0.022	52.067	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	214	GLU	-1	-0.846	-0.900	54.405	5.257	5.257	0.000	0.000	0.000	0.000
137	A	215	ALA	0	-0.022	-0.005	52.059	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	216	GLY	0	0.019	0.017	54.145	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	217	LEU	0	-0.023	-0.031	51.600	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	218	VAL	0	0.012	-0.004	55.077	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	219	GLU	-1	-0.799	-0.890	58.350	5.248	5.248	0.000	0.000	0.000	0.000
142	A	220	CYS	0	0.020	0.015	56.653	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	221	LEU	0	0.009	0.014	54.629	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.053	-0.034	58.701	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	223	GLU	-1	-0.924	-0.954	60.940	4.990	4.990	0.000	0.000	0.000	0.000
146	A	224	ILE	0	-0.003	-0.007	56.271	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	225	VAL	0	-0.001	0.000	60.388	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	226	GLN	0	0.006	-0.016	62.402	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	227	GLN	0	-0.041	-0.012	62.330	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	228	LYS	1	0.743	0.882	57.728	-5.353	-5.353	0.000	0.000	0.000	0.000
151	A	229	VAL	0	-0.017	-0.008	63.690	0.025	0.025	0.000	0.000	0.000	0.000
152	A	230	ASP	-1	-0.928	-0.954	66.503	4.473	4.473	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.035	-0.032	64.080	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	232	ASP	-1	-0.915	-0.963	64.487	4.721	4.721	0.000	0.000	0.000	0.000
155	A	233	LYS	1	0.802	0.895	60.975	-4.884	-4.884	0.000	0.000	0.000	0.000
156	A	234	GLU	-1	-0.871	-0.934	56.361	5.544	5.544	0.000	0.000	0.000	0.000
157	A	235	ASP	-1	-0.838	-0.914	55.181	5.688	5.688	0.000	0.000	0.000	0.000
158	A	236	ASP	-1	-0.807	-0.868	57.025	5.104	5.104	0.000	0.000	0.000	0.000
159	A	237	ILE	0	0.056	0.013	59.099	0.022	0.022	0.000	0.000	0.000	0.000
160	A	238	THR	0	0.005	-0.008	54.410	0.034	0.034	0.000	0.000	0.000	0.000
161	A	239	GLU	-1	-0.838	-0.924	54.358	5.656	5.656	0.000	0.000	0.000	0.000
162	A	240	LEU	0	-0.024	0.007	56.219	0.011	0.011	0.000	0.000	0.000	0.000
163	A	241	LYS	1	0.781	0.881	56.004	-5.516	-5.516	0.000	0.000	0.000	0.000
164	A	242	THR	0	0.007	-0.006	51.441	0.034	0.034	0.000	0.000	0.000	0.000
165	A	243	GLY	0	0.021	0.010	54.434	0.052	0.052	0.000	0.000	0.000	0.000
166	A	244	SER	0	-0.024	-0.042	56.316	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	245	ASP	-1	-0.793	-0.872	54.798	5.528	5.528	0.000	0.000	0.000	0.000
168	A	246	LEU	0	-0.008	0.006	50.918	0.030	0.030	0.000	0.000	0.000	0.000
169	A	247	MET	0	-0.024	-0.012	54.180	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	248	VAL	0	-0.014	-0.011	57.142	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	249	LEU	0	-0.006	0.005	49.430	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	250	LEU	0	0.005	0.001	52.715	0.036	0.036	0.000	0.000	0.000	0.000
173	A	251	LEU	0	-0.038	0.000	54.992	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	252	LEU	0	-0.027	-0.012	52.805	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	253	GLY	0	0.068	0.052	53.642	0.058	0.058	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.845	-0.905	54.472	5.389	5.389	0.000	0.000	0.000	0.000
177	A	255	GLU	-1	-0.895	-0.950	54.156	5.672	5.672	0.000	0.000	0.000	0.000
178	A	256	SER	0	0.010	-0.013	55.007	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	257	MET	0	-0.048	0.012	56.955	-0.144	-0.144	0.000	0.000	0.000	0.000
180	A	258	GLN	0	0.044	-0.001	59.627	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	259	LYS	1	0.765	0.861	58.795	-5.340	-5.340	0.000	0.000	0.000	0.000
182	A	260	LEU	0	-0.007	-0.009	58.194	-0.087	-0.087	0.000	0.000	0.000	0.000
183	A	261	PHE	0	-0.006	0.007	62.197	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	262	GLU	-1	-0.846	-0.903	64.655	4.569	4.569	0.000	0.000	0.000	0.000
185	A	263	GLY	0	-0.035	-0.017	66.303	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	264	GLY	0	0.021	0.011	68.699	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	265	LYS	1	0.778	0.858	69.419	-4.603	-4.603	0.000	0.000	0.000	0.000
188	A	266	GLY	0	0.050	0.043	66.207	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	267	SER	0	-0.006	-0.016	65.021	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	268	VAL	0	0.030	0.019	61.274	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	269	PHE	0	0.038	0.017	64.700	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	270	GLN	0	-0.028	-0.036	67.380	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	271	ARG	1	0.856	0.946	65.692	-4.768	-4.768	0.000	0.000	0.000	0.000
194	A	272	VAL	0	0.047	0.029	65.158	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	273	LEU	0	-0.034	-0.010	68.108	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	274	SER	0	-0.055	-0.033	70.967	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	275	TRP	0	-0.024	-0.035	62.135	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	276	ILE	0	0.013	0.037	68.644	0.000	0.000	0.000	0.000	0.000	0.000
199	A	277	PRO	0	-0.007	0.000	70.702	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	278	SER	0	-0.045	-0.014	69.961	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	279	ASN	0	0.018	-0.011	71.465	0.011	0.011	0.000	0.000	0.000	0.000
202	A	280	ASN	0	0.051	0.032	65.376	0.069	0.069	0.000	0.000	0.000	0.000
203	A	281	HIS	0	0.097	0.036	65.907	0.095	0.095	0.000	0.000	0.000	0.000
204	A	282	GLN	0	0.038	0.024	59.191	0.019	0.019	0.000	0.000	0.000	0.000
205	A	283	LEU	0	0.010	0.006	63.341	0.035	0.035	0.000	0.000	0.000	0.000
206	A	284	GLN	0	-0.018	-0.013	65.533	0.029	0.029	0.000	0.000	0.000	0.000
207	A	285	LEU	0	-0.008	0.001	60.120	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	286	ALA	0	0.023	0.011	61.290	0.021	0.021	0.000	0.000	0.000	0.000
209	A	287	GLY	0	0.033	0.004	62.382	0.015	0.015	0.000	0.000	0.000	0.000
210	A	288	ALA	0	0.022	-0.002	65.650	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	289	LEU	0	0.004	-0.010	59.005	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	290	ALA	0	0.021	0.022	61.923	0.046	0.046	0.000	0.000	0.000	0.000
213	A	291	ILE	0	0.006	-0.001	62.967	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	292	ALA	0	-0.028	-0.020	62.903	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	293	ASN	0	-0.065	-0.033	58.897	0.071	0.071	0.000	0.000	0.000	0.000
216	A	294	PHE	0	0.075	0.013	61.582	0.018	0.018	0.000	0.000	0.000	0.000
217	A	295	ALA	0	-0.038	-0.025	64.071	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	296	ARG	1	0.798	0.854	57.319	-5.408	-5.408	0.000	0.000	0.000	0.000
219	A	297	ASN	0	0.007	0.008	62.866	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	298	ASP	-1	-0.816	-0.918	65.480	4.558	4.558	0.000	0.000	0.000	0.000
221	A	299	ALA	0	-0.004	0.004	68.610	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	300	ASN	0	0.026	0.008	64.544	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	301	CYS	0	-0.055	-0.008	67.776	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	302	ILE	0	-0.027	-0.002	70.323	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	303	HIS	0	-0.007	0.026	71.800	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	304	MET	0	0.006	0.008	67.433	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	305	VAL	0	-0.027	-0.013	72.900	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	306	ASP	-1	-0.811	-0.883	75.571	3.992	3.992	0.000	0.000	0.000	0.000
229	A	307	ASN	0	-0.114	-0.059	75.121	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	308	GLY	0	0.010	0.022	77.037	0.005	0.005	0.000	0.000	0.000	0.000
231	A	309	ILE	0	-0.027	-0.030	70.968	0.010	0.010	0.000	0.000	0.000	0.000
232	A	310	VAL	0	-0.010	-0.008	74.103	0.041	0.041	0.000	0.000	0.000	0.000
233	A	311	GLU	-1	-0.827	-0.929	75.606	4.061	4.061	0.000	0.000	0.000	0.000
234	A	312	LYS	1	0.987	1.004	74.034	-4.151	-4.151	0.000	0.000	0.000	0.000
235	A	313	LEU	0	-0.031	-0.019	69.423	0.048	0.048	0.000	0.000	0.000	0.000
236	A	314	MET	0	-0.019	0.009	73.257	0.028	0.028	0.000	0.000	0.000	0.000
237	A	315	ASP	-1	-0.861	-0.930	76.363	4.047	4.047	0.000	0.000	0.000	0.000
238	A	316	LEU	0	-0.126	-0.049	68.946	0.009	0.009	0.000	0.000	0.000	0.000
239	A	317	LEU	0	-0.004	-0.006	70.735	0.030	0.030	0.000	0.000	0.000	0.000
240	A	318	ASP	-1	-0.782	-0.902	73.894	4.030	4.030	0.000	0.000	0.000	0.000
241	A	319	ARG	1	0.737	0.868	73.347	-4.313	-4.313	0.000	0.000	0.000	0.000
242	A	320	HIS	0	0.001	0.006	69.198	0.069	0.069	0.000	0.000	0.000	0.000
243	A	321	VAL	0	0.032	0.024	73.180	0.048	0.048	0.000	0.000	0.000	0.000
244	A	322	GLU	-1	-0.877	-0.929	74.960	4.254	4.254	0.000	0.000	0.000	0.000
245	A	323	ASP	-1	-0.951	-1.000	73.234	4.269	4.269	0.000	0.000	0.000	0.000
246	A	324	GLY	0	0.000	0.016	71.336	0.052	0.052	0.000	0.000	0.000	0.000
247	A	325	ASN	0	-0.032	-0.017	64.378	0.107	0.107	0.000	0.000	0.000	0.000
248	A	326	VAL	0	0.053	0.018	64.070	0.007	0.007	0.000	0.000	0.000	0.000
249	A	327	THR	0	-0.013	-0.019	60.434	0.039	0.039	0.000	0.000	0.000	0.000
250	A	328	VAL	0	0.004	0.006	63.337	0.031	0.031	0.000	0.000	0.000	0.000
251	A	329	GLN	0	0.011	0.008	66.152	0.021	0.021	0.000	0.000	0.000	0.000
252	A	330	HIS	0	0.029	0.024	59.798	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	331	ALA	0	0.010	0.028	63.209	0.014	0.014	0.000	0.000	0.000	0.000
254	A	332	ALA	0	0.050	0.015	64.561	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	333	LEU	0	0.018	0.003	67.638	-0.041	-0.041	0.000	0.000	0.000	0.000
256	A	334	SER	0	-0.051	-0.039	63.443	0.028	0.028	0.000	0.000	0.000	0.000
257	A	335	ALA	0	-0.004	0.005	65.484	0.007	0.007	0.000	0.000	0.000	0.000
258	A	336	LEU	0	0.007	0.004	67.289	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	337	ARG	1	0.927	0.967	64.128	-4.933	-4.933	0.000	0.000	0.000	0.000
260	A	338	ASN	0	-0.052	-0.034	62.665	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	339	LEU	0	0.039	0.017	67.075	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	340	ALA	0	0.041	0.022	70.272	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	341	ILE	0	-0.029	0.001	65.733	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	342	PRO	0	0.042	0.023	69.942	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	343	VAL	0	0.004	-0.014	72.281	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	344	ILE	0	-0.017	-0.009	75.586	-0.053	-0.053	0.000	0.000	0.000	0.000
267	A	345	ASN	0	0.016	-0.026	72.756	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	346	LYS	1	0.784	0.917	72.178	-4.402	-4.402	0.000	0.000	0.000	0.000
269	A	347	ALA	0	0.034	0.014	77.238	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	348	LYS	1	0.781	0.894	77.487	-4.087	-4.087	0.000	0.000	0.000	0.000
271	A	349	MET	0	0.004	0.005	73.004	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	350	LEU	0	-0.041	-0.024	78.546	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	351	SER	0	-0.033	-0.024	81.030	-0.052	-0.052	0.000	0.000	0.000	0.000
274	A	352	ALA	0	-0.027	-0.002	80.040	-0.040	-0.040	0.000	0.000	0.000	0.000
275	A	353	GLY	0	0.039	0.026	82.014	0.002	0.002	0.000	0.000	0.000	0.000
276	A	354	VAL	0	-0.001	-0.011	75.570	0.016	0.016	0.000	0.000	0.000	0.000
277	A	355	THR	0	-0.019	-0.024	77.799	0.059	0.059	0.000	0.000	0.000	0.000
278	A	356	GLU	-1	-0.892	-0.934	79.044	3.862	3.862	0.000	0.000	0.000	0.000
279	A	357	ALA	0	0.048	0.020	76.933	0.018	0.018	0.000	0.000	0.000	0.000
280	A	358	VAL	0	-0.014	-0.015	73.324	0.052	0.052	0.000	0.000	0.000	0.000
281	A	359	LEU	0	-0.012	-0.018	74.992	0.040	0.040	0.000	0.000	0.000	0.000
282	A	360	LYS	1	0.765	0.882	77.284	-3.974	-3.974	0.000	0.000	0.000	0.000
283	A	361	PHE	0	-0.016	-0.005	71.982	0.026	0.026	0.000	0.000	0.000	0.000
284	A	362	LEU	0	-0.028	-0.014	72.927	0.063	0.063	0.000	0.000	0.000	0.000
285	A	363	LYS	1	0.856	0.929	74.055	-4.213	-4.213	0.000	0.000	0.000	0.000
286	A	364	SER	0	0.011	0.016	68.972	0.039	0.039	0.000	0.000	0.000	0.000
287	A	365	GLU	-1	-0.792	-0.893	68.641	4.505	4.505	0.000	0.000	0.000	0.000
288	A	366	MET	0	0.005	0.010	63.013	0.082	0.082	0.000	0.000	0.000	0.000
289	A	367	PRO	0	0.064	0.027	62.194	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	368	PRO	0	-0.011	-0.007	60.540	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	369	VAL	0	0.012	0.006	63.080	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	370	GLN	0	0.002	0.007	66.717	0.000	0.000	0.000	0.000	0.000	0.000
293	A	371	PHE	0	0.015	-0.003	61.002	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	372	LYS	1	0.839	0.909	60.862	-5.149	-5.149	0.000	0.000	0.000	0.000
295	A	373	LEU	0	0.014	0.035	66.624	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	374	LEU	0	0.006	0.008	68.422	-0.062	-0.062	0.000	0.000	0.000	0.000
297	A	375	GLY	0	0.027	0.010	67.610	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	376	THR	0	-0.042	-0.044	68.611	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	377	LEU	0	-0.001	-0.001	71.090	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	378	ARG	1	0.857	0.906	66.341	-4.729	-4.729	0.000	0.000	0.000	0.000
301	A	379	MET	0	-0.045	-0.015	68.601	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	380	LEU	0	0.050	0.021	72.014	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	381	ILE	0	0.007	-0.002	75.498	-0.063	-0.063	0.000	0.000	0.000	0.000
304	A	382	ASP	-1	-0.919	-0.943	72.293	4.355	4.355	0.000	0.000	0.000	0.000
305	A	383	ALA	0	-0.016	-0.011	75.464	0.005	0.005	0.000	0.000	0.000	0.000
306	A	384	GLN	0	-0.039	-0.014	78.488	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	385	ALA	0	0.029	0.010	81.049	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	386	GLU	-1	-0.869	-0.935	83.425	3.681	3.681	0.000	0.000	0.000	0.000
309	A	387	ALA	0	0.055	0.036	81.305	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	388	ALA	0	-0.010	-0.014	80.275	0.019	0.019	0.000	0.000	0.000	0.000
311	A	389	GLU	-1	-0.800	-0.873	81.380	3.626	3.626	0.000	0.000	0.000	0.000
312	A	390	GLN	0	-0.081	-0.051	84.510	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	391	LEU	0	-0.023	-0.014	78.305	0.000	0.000	0.000	0.000	0.000	0.000
314	A	392	GLY	0	0.036	0.003	81.297	0.020	0.020	0.000	0.000	0.000	0.000
315	A	393	LYS	1	0.872	0.919	82.178	-3.607	-3.607	0.000	0.000	0.000	0.000
316	A	394	ASN	0	-0.019	0.010	82.272	-0.042	-0.042	0.000	0.000	0.000	0.000
317	A	395	VAL	0	0.062	0.020	82.346	0.051	0.051	0.000	0.000	0.000	0.000
318	A	396	LYS	1	0.869	0.940	79.480	-3.961	-3.961	0.000	0.000	0.000	0.000
319	A	397	LEU	0	-0.008	-0.001	77.397	0.060	0.060	0.000	0.000	0.000	0.000
320	A	398	VAL	0	0.009	-0.005	77.698	0.065	0.065	0.000	0.000	0.000	0.000
321	A	399	GLU	-1	-0.838	-0.924	77.982	3.951	3.951	0.000	0.000	0.000	0.000
322	A	400	ARG	1	0.753	0.869	72.349	-4.336	-4.336	0.000	0.000	0.000	0.000
323	A	401	LEU	0	-0.001	-0.003	73.606	0.070	0.070	0.000	0.000	0.000	0.000
324	A	402	VAL	0	-0.022	-0.010	73.118	0.079	0.079	0.000	0.000	0.000	0.000
325	A	403	GLU	-1	-0.837	-0.899	72.998	4.324	4.324	0.000	0.000	0.000	0.000
326	A	404	TRP	0	0.018	-0.015	69.728	0.054	0.054	0.000	0.000	0.000	0.000
327	A	405	CYS	0	-0.130	-0.055	68.738	0.074	0.074	0.000	0.000	0.000	0.000
328	A	406	GLU	-1	-0.853	-0.925	69.278	4.370	4.370	0.000	0.000	0.000	0.000
329	A	407	ALA	0	0.011	0.021	66.758	0.039	0.039	0.000	0.000	0.000	0.000
330	A	408	LYS	1	0.928	0.941	63.760	-4.862	-4.862	0.000	0.000	0.000	0.000
331	A	409	ASP	-1	-0.860	-0.935	60.430	5.146	5.146	0.000	0.000	0.000	0.000
332	A	410	HIS	0	-0.041	-0.013	60.111	0.121	0.121	0.000	0.000	0.000	0.000
333	A	411	ALA	0	0.012	-0.004	59.520	-0.074	-0.074	0.000	0.000	0.000	0.000
334	A	412	GLY	0	0.012	0.017	61.143	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	413	VAL	0	0.010	0.007	62.250	-0.060	-0.060	0.000	0.000	0.000	0.000
336	A	414	MET	0	0.035	0.038	63.249	-0.090	-0.090	0.000	0.000	0.000	0.000
337	A	415	GLY	0	0.008	0.006	64.646	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	416	GLU	-1	-0.816	-0.921	65.656	4.707	4.707	0.000	0.000	0.000	0.000
339	A	417	SER	0	0.005	0.004	67.359	-0.095	-0.095	0.000	0.000	0.000	0.000
340	A	418	ASN	0	0.015	-0.007	68.511	-0.127	-0.127	0.000	0.000	0.000	0.000
341	A	419	ARG	1	0.821	0.889	65.256	-4.828	-4.828	0.000	0.000	0.000	0.000
342	A	420	LEU	0	-0.024	-0.001	70.401	-0.058	-0.058	0.000	0.000	0.000	0.000
343	A	421	LEU	0	0.030	0.013	73.090	-0.073	-0.073	0.000	0.000	0.000	0.000
344	A	422	SER	0	0.029	0.009	72.956	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	423	ALA	0	-0.051	-0.024	73.430	-0.051	-0.051	0.000	0.000	0.000	0.000
346	A	424	LEU	0	0.034	0.013	75.428	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	425	ILE	0	0.022	0.033	78.617	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	426	ARG	1	0.832	0.911	71.847	-4.424	-4.424	0.000	0.000	0.000	0.000
349	A	427	HIS	1	0.791	0.893	74.475	-4.241	-4.241	0.000	0.000	0.000	0.000
350	A	428	SER	0	0.016	0.000	79.979	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	429	LYS	1	0.851	0.924	81.057	-3.976	-3.976	0.000	0.000	0.000	0.000
352	A	430	SER	0	0.003	-0.015	84.388	-0.047	-0.047	0.000	0.000	0.000	0.000
353	A	431	LYS	1	0.890	0.904	86.092	-3.490	-3.490	0.000	0.000	0.000	0.000
354	A	432	ASP	-1	-0.849	-0.899	88.250	3.536	3.536	0.000	0.000	0.000	0.000
355	A	433	VAL	0	-0.019	0.023	82.452	0.014	0.014	0.000	0.000	0.000	0.000
356	A	434	ILE	0	-0.011	0.003	83.066	0.036	0.036	0.000	0.000	0.000	0.000
357	A	435	LYS	1	0.813	0.894	84.276	-3.545	-3.545	0.000	0.000	0.000	0.000
358	A	436	THR	0	0.019	0.000	83.560	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	437	ILE	0	-0.003	0.006	79.224	0.034	0.034	0.000	0.000	0.000	0.000
360	A	438	VAL	0	-0.039	-0.020	81.504	0.040	0.040	0.000	0.000	0.000	0.000
361	A	439	GLN	0	-0.051	-0.026	83.708	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	440	SER	0	-0.015	-0.007	80.475	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	441	GLY	0	0.029	0.026	80.069	0.049	0.049	0.000	0.000	0.000	0.000
364	A	442	GLY	0	0.023	-0.010	77.186	0.064	0.064	0.000	0.000	0.000	0.000
365	A	443	ILE	0	-0.014	-0.011	76.585	0.059	0.059	0.000	0.000	0.000	0.000
366	A	444	LYS	1	0.862	0.929	74.876	-4.202	-4.202	0.000	0.000	0.000	0.000
367	A	445	HIS	0	-0.014	0.014	72.431	0.063	0.063	0.000	0.000	0.000	0.000
368	A	446	LEU	0	0.040	0.023	72.031	0.067	0.067	0.000	0.000	0.000	0.000
369	A	447	VAL	0	-0.004	-0.004	73.120	0.037	0.037	0.000	0.000	0.000	0.000
370	A	448	THR	0	-0.032	-0.019	68.930	0.061	0.061	0.000	0.000	0.000	0.000
371	A	449	MET	0	-0.062	0.002	68.565	0.061	0.061	0.000	0.000	0.000	0.000
372	A	450	ALA	0	-0.021	-0.018	68.555	0.062	0.062	0.000	0.000	0.000	0.000
373	A	451	THR	0	-0.084	-0.053	66.954	0.023	0.023	0.000	0.000	0.000	0.000
374	A	452	SER	0	-0.008	-0.004	64.161	0.113	0.113	0.000	0.000	0.000	0.000
375	A	453	GLU	-1	-0.839	-0.916	57.819	5.467	5.467	0.000	0.000	0.000	0.000
376	A	454	HIS	0	-0.051	-0.025	58.410	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	455	VAL	0	0.059	0.016	62.539	-0.095	-0.095	0.000	0.000	0.000	0.000
378	A	456	ILE	0	-0.016	-0.008	62.694	-0.092	-0.092	0.000	0.000	0.000	0.000
379	A	457	MET	0	0.021	0.016	65.123	-0.052	-0.052	0.000	0.000	0.000	0.000
380	A	458	GLN	0	0.027	0.017	64.697	-0.133	-0.133	0.000	0.000	0.000	0.000
381	A	459	ASN	0	-0.021	-0.017	68.315	-0.127	-0.127	0.000	0.000	0.000	0.000
382	A	460	GLU	-1	-0.776	-0.870	69.309	4.517	4.517	0.000	0.000	0.000	0.000
383	A	461	ALA	0	0.029	0.022	71.522	-0.079	-0.079	0.000	0.000	0.000	0.000
384	A	462	LEU	0	0.004	0.003	72.017	-0.075	-0.075	0.000	0.000	0.000	0.000
385	A	463	VAL	0	0.003	-0.002	74.916	-0.073	-0.073	0.000	0.000	0.000	0.000
386	A	464	ALA	0	-0.038	-0.020	76.089	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	465	LEU	0	0.030	-0.010	75.766	-0.063	-0.063	0.000	0.000	0.000	0.000
388	A	466	ALA	0	0.015	0.013	79.027	-0.057	-0.057	0.000	0.000	0.000	0.000
389	A	467	LEU	0	-0.035	-0.015	80.128	-0.060	-0.060	0.000	0.000	0.000	0.000
390	A	468	ILE	0	0.009	0.008	81.164	-0.055	-0.055	0.000	0.000	0.000	0.000
391	A	469	ALA	0	-0.004	-0.004	83.135	-0.052	-0.052	0.000	0.000	0.000	0.000
392	A	470	ALA	0	-0.003	0.002	84.881	-0.048	-0.048	0.000	0.000	0.000	0.000
393	A	471	LEU	0	-0.049	-0.019	86.077	-0.054	-0.054	0.000	0.000	0.000	0.000
394	A	472	GLU	-1	-0.801	-0.904	86.815	3.516	3.516	0.000	0.000	0.000	0.000
395	A	473	LEU	0	0.029	0.048	85.334	0.008	0.008	0.000	0.000	0.000	0.000
396	A	474	GLY	0	0.042	0.030	87.758	0.017	0.017	0.000	0.000	0.000	0.000
397	A	475	THR	0	-0.088	-0.057	88.684	0.007	0.007	0.000	0.000	0.000	0.000
398	A	476	ALA	0	0.000	-0.003	84.016	0.028	0.028	0.000	0.000	0.000	0.000
399	A	477	GLU	-1	-0.776	-0.865	84.265	3.665	3.665	0.000	0.000	0.000	0.000
400	A	478	LYS	1	0.931	0.961	84.800	-3.746	-3.746	0.000	0.000	0.000	0.000
401	A	479	ASP	-1	-0.864	-0.917	80.976	3.940	3.940	0.000	0.000	0.000	0.000
402	A	480	LEU	0	-0.004	-0.011	79.698	0.066	0.066	0.000	0.000	0.000	0.000
403	A	481	GLU	-1	-0.826	-0.901	80.182	3.970	3.970	0.000	0.000	0.000	0.000
404	A	482	SER	0	-0.051	-0.027	80.443	0.042	0.042	0.000	0.000	0.000	0.000
405	A	483	ALA	0	-0.038	-0.027	76.025	0.046	0.046	0.000	0.000	0.000	0.000
406	A	484	LYS	1	0.778	0.878	75.862	-3.963	-3.963	0.000	0.000	0.000	0.000
407	A	485	LEU	0	0.016	0.015	75.531	0.040	0.040	0.000	0.000	0.000	0.000
408	A	486	VAL	0	0.046	0.024	76.335	0.049	0.049	0.000	0.000	0.000	0.000
409	A	487	GLN	0	0.029	0.020	74.015	0.041	0.041	0.000	0.000	0.000	0.000
410	A	488	ILE	0	-0.073	-0.038	71.123	0.078	0.078	0.000	0.000	0.000	0.000
411	A	489	LEU	0	0.011	-0.015	72.175	0.065	0.065	0.000	0.000	0.000	0.000
412	A	490	HIS	0	-0.055	-0.017	73.152	0.094	0.094	0.000	0.000	0.000	0.000
413	A	491	ARG	1	0.899	0.957	66.366	-4.676	-4.676	0.000	0.000	0.000	0.000
414	A	492	LEU	0	-0.086	-0.030	68.516	0.086	0.086	0.000	0.000	0.000	0.000
415	A	500	PRO	0	0.061	0.005	64.750	0.000	0.000	0.000	0.000	0.000	0.000
416	A	501	GLU	-1	-0.848	-0.910	66.135	4.650	4.650	0.000	0.000	0.000	0.000
417	A	502	ILE	0	0.044	0.010	67.355	-0.070	-0.070	0.000	0.000	0.000	0.000
418	A	503	LYN	0	0.001	0.017	64.332	-0.060	-0.060	0.000	0.000	0.000	0.000
419	A	504	TYR	0	0.021	0.025	70.553	-0.046	-0.046	0.000	0.000	0.000	0.000
420	A	505	ASN	0	-0.066	-0.039	73.339	-0.117	-0.117	0.000	0.000	0.000	0.000
421	A	506	SER	0	0.006	-0.007	73.438	-0.068	-0.068	0.000	0.000	0.000	0.000
422	A	507	MET	0	0.055	0.036	75.734	-0.071	-0.071	0.000	0.000	0.000	0.000
423	A	508	VAL	0	-0.019	-0.009	78.421	-0.062	-0.062	0.000	0.000	0.000	0.000
424	A	509	LEU	0	-0.026	-0.008	77.125	-0.052	-0.052	0.000	0.000	0.000	0.000
425	A	510	ILE	0	0.021	0.004	78.483	-0.041	-0.041	0.000	0.000	0.000	0.000
426	A	511	CYS	0	-0.065	-0.028	81.427	-0.056	-0.056	0.000	0.000	0.000	0.000
427	A	512	ALA	0	-0.050	-0.012	83.809	-0.054	-0.054	0.000	0.000	0.000	0.000
428	A	513	LEU	0	-0.023	-0.031	80.374	-0.036	-0.036	0.000	0.000	0.000	0.000
429	A	514	MET	0	-0.013	0.007	84.825	-0.032	-0.032	0.000	0.000	0.000	0.000
430	A	515	GLY	0	-0.043	-0.001	87.193	-0.042	-0.042	0.000	0.000	0.000	0.000
431	A	516	SER	0	-0.051	-0.051	87.342	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	517	GLU	-1	-0.924	-0.959	89.361	3.441	3.441	0.000	0.000	0.000	0.000
433	A	518	CYS	0	-0.079	-0.050	86.992	0.008	0.008	0.000	0.000	0.000	0.000
434	A	519	LEU	0	-0.045	-0.031	81.944	0.032	0.032	0.000	0.000	0.000	0.000
435	A	520	HIS	0	0.065	0.043	85.808	0.039	0.039	0.000	0.000	0.000	0.000
436	A	521	LYS	1	0.800	0.897	84.255	-3.688	-3.688	0.000	0.000	0.000	0.000
437	A	522	GLU	-1	-0.752	-0.899	82.653	3.941	3.941	0.000	0.000	0.000	0.000
438	A	523	VAL	0	-0.004	0.003	83.607	0.024	0.024	0.000	0.000	0.000	0.000
439	A	524	GLN	0	-0.014	-0.013	83.183	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	525	ASP	-1	-0.835	-0.916	78.166	4.176	4.176	0.000	0.000	0.000	0.000
441	A	526	LEU	0	-0.033	-0.024	78.245	0.057	0.057	0.000	0.000	0.000	0.000
442	A	527	ALA	0	0.049	0.035	78.394	0.023	0.023	0.000	0.000	0.000	0.000
443	A	528	PHE	0	-0.018	-0.013	79.471	0.017	0.017	0.000	0.000	0.000	0.000
444	A	529	LEU	0	-0.033	-0.015	78.021	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	530	ASP	-1	-0.797	-0.890	74.081	4.354	4.354	0.000	0.000	0.000	0.000
446	A	531	VAL	0	-0.023	-0.014	76.666	0.020	0.020	0.000	0.000	0.000	0.000
447	A	532	VAL	0	0.032	0.013	78.958	0.009	0.009	0.000	0.000	0.000	0.000
448	A	533	SER	0	-0.047	-0.021	74.503	0.023	0.023	0.000	0.000	0.000	0.000
449	A	534	LYS	1	0.795	0.886	72.894	-4.315	-4.315	0.000	0.000	0.000	0.000
450	A	535	LEU	0	-0.037	-0.001	74.760	0.036	0.036	0.000	0.000	0.000	0.000
451	A	536	ARG	1	0.855	0.912	72.242	-4.390	-4.390	0.000	0.000	0.000	0.000
452	A	537	SER	0	-0.060	-0.027	69.356	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	538	HIS	0	0.102	0.039	67.994	-0.063	-0.063	0.000	0.000	0.000	0.000
454	A	539	GLU	-1	-0.868	-0.928	67.291	4.640	4.640	0.000	0.000	0.000	0.000
455	A	540	ASN	0	-0.034	-0.031	69.449	-0.119	-0.119	0.000	0.000	0.000	0.000
456	A	541	LYS	1	0.913	0.960	71.517	-4.073	-4.073	0.000	0.000	0.000	0.000
457	A	542	SER	0	-0.002	0.004	72.683	-0.060	-0.060	0.000	0.000	0.000	0.000
458	A	543	VAL	0	0.024	0.000	71.019	-0.058	-0.058	0.000	0.000	0.000	0.000
459	A	544	ALA	0	0.057	0.037	74.498	-0.043	-0.043	0.000	0.000	0.000	0.000
460	A	545	GLN	0	-0.060	-0.023	76.315	-0.052	-0.052	0.000	0.000	0.000	0.000
461	A	546	GLN	0	0.028	-0.006	78.268	-0.077	-0.077	0.000	0.000	0.000	0.000
462	A	547	ALA	0	0.075	0.069	77.450	-0.033	-0.033	0.000	0.000	0.000	0.000
463	A	548	SER	0	0.014	-0.010	79.451	-0.029	-0.029	0.000	0.000	0.000	0.000
464	A	549	LEU	0	-0.100	-0.047	82.881	-0.056	-0.056	0.000	0.000	0.000	0.000
465	A	550	THR	0	-0.014	-0.022	80.786	-0.034	-0.034	0.000	0.000	0.000	0.000
466	A	551	GLU	-1	-0.830	-0.905	82.370	3.863	3.863	0.000	0.000	0.000	0.000
467	A	552	GLN	0	-0.033	0.003	83.889	-0.067	-0.067	0.000	0.000	0.000	0.000
468	A	553	ARG	1	0.783	0.865	85.738	-3.653	-3.653	0.000	0.000	0.000	0.000
469	A	554	LEU	0	0.016	0.007	83.040	-0.029	-0.029	0.000	0.000	0.000	0.000
470	A	555	THR	0	-0.051	-0.033	86.444	-0.015	-0.015	0.000	0.000	0.000	0.000
471	A	556	VAL	0	-0.082	-0.034	88.509	-0.041	-0.041	0.000	0.000	0.000	0.000
472	A	557	GLU	-1	-0.833	-0.895	90.123	3.471	3.471	0.000	0.000	0.000	0.000
473	A	558	SER	0	0.000	-0.002	87.042	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:GLU)