FMO DATABASE

FMODB ID: 944J2

Calculation Name: 5JPZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JPZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-06-21

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	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8985780.10508
FMO2-HF: Nuclear repulsion	8785316.484398
FMO2-HF: Total energy	-200463.620682
FMO2-MP2: Total energy	-201045.214827

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:92:GLY)

Summations of interaction energy for fragment #1(A:92:GLY)

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.
-2.125	-0.121	0.048	-0.746	-1.305	-0.001

Interaction energy analysis for fragmet #1(A:92:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.002

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	94	GLY	0	0.043	0.035	3.478	-0.847	0.356	0.005	-0.524	-0.683	0.000
4	A	95	ILE	0	0.029	0.014	3.358	-0.191	0.275	0.045	-0.145	-0.366	-0.001
5	A	96	LEU	0	-0.001	0.006	4.493	0.752	0.927	-0.001	-0.040	-0.134	0.000
6	A	97	GLU	-1	-0.840	-0.906	6.673	0.116	0.116	0.000	0.000	0.000	0.000
7	A	98	ILE	0	-0.022	-0.009	7.597	0.279	0.279	0.000	0.000	0.000	0.000
8	A	99	GLU	-1	-0.901	-0.956	8.141	-1.112	-1.112	0.000	0.000	0.000	0.000
9	A	100	ARG	1	0.765	0.874	10.706	0.521	0.521	0.000	0.000	0.000	0.000
10	A	101	LEU	0	-0.024	-0.019	12.267	0.116	0.116	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.802	-0.919	13.699	-0.416	-0.416	0.000	0.000	0.000	0.000
12	A	103	GLU	-1	-0.882	-0.946	15.092	-0.254	-0.254	0.000	0.000	0.000	0.000
13	A	104	GLN	0	-0.049	-0.036	16.655	0.023	0.023	0.000	0.000	0.000	0.000
14	A	105	LEU	0	-0.055	-0.034	18.373	0.037	0.037	0.000	0.000	0.000	0.000
15	A	106	SER	0	-0.085	-0.028	19.446	0.035	0.035	0.000	0.000	0.000	0.000
16	A	107	ILE	0	-0.042	-0.016	21.107	0.024	0.024	0.000	0.000	0.000	0.000
17	A	108	ASN	0	-0.024	-0.021	22.573	0.027	0.027	0.000	0.000	0.000	0.000
18	A	109	VAL	0	0.045	0.024	23.298	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	110	TYR	0	-0.011	-0.008	24.480	0.005	0.005	0.000	0.000	0.000	0.000
20	A	111	ASP	-1	-0.828	-0.901	21.329	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	112	TYR	0	0.026	0.006	22.265	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	113	ASN	0	0.006	-0.011	20.675	0.002	0.002	0.000	0.000	0.000	0.000
23	A	114	CYS	0	-0.038	0.000	17.636	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	115	HIS	0	0.020	0.006	17.108	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	116	VAL	0	-0.003	0.003	17.990	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	117	ASP	-1	-0.826	-0.901	14.526	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	118	LEU	0	-0.014	0.014	12.677	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	119	ILE	0	-0.017	-0.015	13.391	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	120	ARG	1	0.813	0.890	12.614	0.001	0.001	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.024	-0.017	8.438	0.061	0.061	0.000	0.000	0.000	0.000
31	A	122	LEU	0	0.006	-0.001	9.822	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	123	ARG	1	0.753	0.834	11.735	0.038	0.038	0.000	0.000	0.000	0.000
33	A	124	LEU	0	-0.087	-0.031	9.222	0.052	0.052	0.000	0.000	0.000	0.000
34	A	125	GLU	-1	-0.881	-0.948	4.266	-1.233	-1.073	-0.001	-0.037	-0.122	0.000
35	A	126	GLY	0	-0.015	0.007	8.396	0.006	0.006	0.000	0.000	0.000	0.000
36	A	127	GLU	-1	-0.830	-0.905	10.323	-0.487	-0.487	0.000	0.000	0.000	0.000
37	A	128	LEU	0	0.005	-0.016	13.097	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	129	THR	0	-0.008	-0.012	16.700	0.008	0.008	0.000	0.000	0.000	0.000
39	A	130	LYS	1	0.811	0.892	11.976	0.517	0.517	0.000	0.000	0.000	0.000
40	A	131	VAL	0	0.025	0.020	14.842	0.003	0.003	0.000	0.000	0.000	0.000
41	A	132	ARG	1	0.884	0.940	17.126	0.076	0.076	0.000	0.000	0.000	0.000
42	A	133	MET	0	0.026	0.000	19.639	0.000	0.000	0.000	0.000	0.000	0.000
43	A	134	ALA	0	-0.021	0.002	17.613	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	135	ARG	1	0.817	0.872	19.703	0.062	0.062	0.000	0.000	0.000	0.000
45	A	136	GLN	0	-0.051	-0.006	22.020	0.000	0.000	0.000	0.000	0.000	0.000
46	A	137	LYS	1	0.969	0.991	20.854	0.180	0.180	0.000	0.000	0.000	0.000
47	A	138	MET	0	0.018	0.032	22.144	0.005	0.005	0.000	0.000	0.000	0.000
48	A	139	SER	0	-0.021	-0.018	24.159	0.011	0.011	0.000	0.000	0.000	0.000
49	A	140	GLU	-1	-0.876	-0.928	27.151	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	141	ILE	0	-0.070	-0.020	25.999	0.007	0.007	0.000	0.000	0.000	0.000
51	A	142	PHE	0	-0.007	-0.014	24.376	0.008	0.008	0.000	0.000	0.000	0.000
52	A	143	PRO	0	-0.024	-0.009	29.175	0.000	0.000	0.000	0.000	0.000	0.000
53	A	144	LEU	0	-0.035	-0.019	25.472	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	145	THR	0	0.016	-0.026	28.293	0.002	0.002	0.000	0.000	0.000	0.000
55	A	146	GLU	-1	-0.765	-0.893	29.442	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	147	GLU	-1	-0.836	-0.908	26.733	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	148	LEU	0	0.009	0.008	23.469	0.001	0.001	0.000	0.000	0.000	0.000
58	A	149	TRP	0	-0.018	-0.008	25.283	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	150	LEU	0	-0.023	-0.011	27.659	0.000	0.000	0.000	0.000	0.000	0.000
60	A	151	GLU	-1	-0.839	-0.893	20.243	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	152	TRP	0	-0.063	-0.037	23.272	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	153	LEU	0	0.009	-0.005	24.286	0.000	0.000	0.000	0.000	0.000	0.000
63	A	154	HIS	0	-0.008	-0.008	25.510	0.001	0.001	0.000	0.000	0.000	0.000
64	A	155	ASP	-1	-0.744	-0.806	19.698	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.808	-0.897	22.925	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	157	ILE	0	-0.038	-0.025	25.313	0.002	0.002	0.000	0.000	0.000	0.000
67	A	158	SER	0	-0.098	-0.056	23.737	0.003	0.003	0.000	0.000	0.000	0.000
68	A	159	MET	0	-0.037	-0.012	19.853	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	160	ALA	0	-0.034	-0.005	24.616	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	161	GLN	0	-0.076	-0.050	24.668	0.010	0.010	0.000	0.000	0.000	0.000
71	A	162	ASP	-1	-0.833	-0.916	29.660	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	163	GLY	0	-0.035	-0.011	32.950	0.001	0.001	0.000	0.000	0.000	0.000
73	A	164	LEU	0	-0.018	-0.028	33.373	0.000	0.000	0.000	0.000	0.000	0.000
74	A	165	ASP	-1	-0.805	-0.887	28.574	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	166	ARG	1	0.866	0.945	31.216	0.006	0.006	0.000	0.000	0.000	0.000
76	A	167	GLU	-1	-0.809	-0.912	33.751	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	168	HIS	0	-0.022	-0.025	30.625	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	169	VAL	0	0.016	0.014	29.269	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	170	TYR	0	-0.046	-0.030	31.688	0.002	0.002	0.000	0.000	0.000	0.000
80	A	171	ASP	-1	-0.890	-0.935	33.564	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	172	LEU	0	-0.033	-0.006	27.104	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	173	PHE	0	0.046	0.013	31.404	0.000	0.000	0.000	0.000	0.000	0.000
83	A	174	GLU	-1	-0.811	-0.853	33.799	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	175	LYS	1	0.824	0.912	28.649	0.067	0.067	0.000	0.000	0.000	0.000
85	A	176	ALA	0	0.051	0.024	31.182	0.000	0.000	0.000	0.000	0.000	0.000
86	A	177	VAL	0	-0.068	-0.039	32.677	0.001	0.001	0.000	0.000	0.000	0.000
87	A	178	LYS	1	0.770	0.875	35.375	0.028	0.028	0.000	0.000	0.000	0.000
88	A	179	ASP	-1	-0.748	-0.852	31.739	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	180	TYR	0	-0.020	-0.031	32.179	0.001	0.001	0.000	0.000	0.000	0.000
90	A	181	ILE	0	0.009	0.021	37.025	0.000	0.000	0.000	0.000	0.000	0.000
91	A	182	CYS	0	-0.025	-0.006	35.086	0.000	0.000	0.000	0.000	0.000	0.000
92	A	183	PRO	0	0.009	-0.003	36.965	0.000	0.000	0.000	0.000	0.000	0.000
93	A	184	ASN	0	0.057	0.037	33.528	0.001	0.001	0.000	0.000	0.000	0.000
94	A	185	ILE	0	0.032	0.028	31.596	0.001	0.001	0.000	0.000	0.000	0.000
95	A	186	TRP	0	0.019	-0.005	34.698	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	187	LEU	0	0.016	0.015	37.476	0.000	0.000	0.000	0.000	0.000	0.000
97	A	188	GLU	-1	-0.820	-0.907	32.064	0.012	0.012	0.000	0.000	0.000	0.000
98	A	189	TYR	0	-0.071	-0.049	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	190	GLY	0	0.036	0.008	36.638	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	191	GLN	0	-0.036	-0.027	35.351	0.001	0.001	0.000	0.000	0.000	0.000
101	A	192	TYR	0	0.051	0.022	31.876	0.000	0.000	0.000	0.000	0.000	0.000
102	A	193	SER	0	-0.099	-0.059	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	194	VAL	0	0.056	0.024	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	195	GLY	0	-0.020	-0.007	37.639	0.001	0.001	0.000	0.000	0.000	0.000
105	A	196	GLY	0	-0.030	-0.022	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	197	ILE	0	-0.006	0.001	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	198	GLY	0	-0.020	-0.008	43.676	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	199	GLN	0	0.024	0.014	41.687	0.000	0.000	0.000	0.000	0.000	0.000
109	A	200	LYS	1	0.758	0.865	39.597	0.013	0.013	0.000	0.000	0.000	0.000
110	A	201	GLY	0	0.017	0.016	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	202	GLY	0	-0.004	-0.006	43.801	0.000	0.000	0.000	0.000	0.000	0.000
112	A	203	LEU	0	0.032	0.017	44.718	0.000	0.000	0.000	0.000	0.000	0.000
113	A	204	GLU	-1	-0.804	-0.900	47.102	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	205	LYS	1	0.833	0.934	39.888	0.015	0.015	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.040	0.030	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	207	ARG	1	0.786	0.841	44.306	0.001	0.001	0.000	0.000	0.000	0.000
117	A	208	SER	0	-0.060	-0.020	45.193	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	209	VAL	0	-0.026	-0.012	39.892	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	210	PHE	0	0.067	0.031	42.064	0.000	0.000	0.000	0.000	0.000	0.000
120	A	211	GLU	-1	-0.738	-0.817	44.834	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	212	ARG	1	0.771	0.882	41.098	0.016	0.016	0.000	0.000	0.000	0.000
122	A	213	ALA	0	0.044	0.028	42.039	0.000	0.000	0.000	0.000	0.000	0.000
123	A	214	LEU	0	-0.034	-0.019	43.455	0.000	0.000	0.000	0.000	0.000	0.000
124	A	215	SER	0	-0.058	-0.046	46.843	0.000	0.000	0.000	0.000	0.000	0.000
125	A	216	SER	0	-0.071	-0.010	42.368	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	217	VAL	0	-0.004	-0.028	40.914	0.000	0.000	0.000	0.000	0.000	0.000
127	A	218	GLY	0	0.039	0.032	44.377	0.002	0.002	0.000	0.000	0.000	0.000
128	A	219	LEU	0	0.014	0.005	47.409	0.001	0.001	0.000	0.000	0.000	0.000
129	A	220	HIS	0	-0.028	-0.019	41.813	0.001	0.001	0.000	0.000	0.000	0.000
130	A	221	MET	0	0.011	0.018	46.311	0.002	0.002	0.000	0.000	0.000	0.000
131	A	222	THR	0	0.043	0.016	44.166	0.001	0.001	0.000	0.000	0.000	0.000
132	A	223	LYS	1	0.801	0.890	36.110	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	224	GLY	0	0.035	0.022	42.182	0.000	0.000	0.000	0.000	0.000	0.000
134	A	225	LEU	0	-0.032	-0.002	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.085	0.040	41.547	0.000	0.000	0.000	0.000	0.000	0.000
136	A	227	LEU	0	-0.048	-0.018	40.646	0.000	0.000	0.000	0.000	0.000	0.000
137	A	228	TRP	0	-0.022	-0.037	43.923	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	229	GLU	-1	-0.904	-0.948	45.492	0.013	0.013	0.000	0.000	0.000	0.000
139	A	230	ALA	0	0.074	0.035	42.505	0.000	0.000	0.000	0.000	0.000	0.000
140	A	231	TYR	0	-0.109	-0.066	44.468	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	232	ARG	1	0.814	0.871	46.949	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	233	GLU	-1	-0.916	-0.949	44.118	0.015	0.015	0.000	0.000	0.000	0.000
143	A	234	PHE	0	0.006	-0.003	45.109	0.000	0.000	0.000	0.000	0.000	0.000
144	A	235	GLU	-1	-0.758	-0.870	46.923	0.001	0.001	0.000	0.000	0.000	0.000
145	A	236	SER	0	-0.111	-0.056	49.713	0.000	0.000	0.000	0.000	0.000	0.000
146	A	237	ALA	0	-0.013	-0.008	47.575	0.000	0.000	0.000	0.000	0.000	0.000
147	A	238	ILE	0	-0.055	-0.021	49.261	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	VAL	0	-0.011	0.003	51.193	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	240	GLU	-1	-0.932	-0.968	53.933	0.003	0.003	0.000	0.000	0.000	0.000
150	A	241	ALA	0	-0.045	-0.016	56.418	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	ALA	0	-0.023	-0.033	59.004	0.000	0.000	0.000	0.000	0.000	0.000
152	A	243	ARG	1	0.869	0.936	58.975	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	244	LEU	0	0.089	0.041	56.317	0.000	0.000	0.000	0.000	0.000	0.000
154	A	245	GLU	-1	-0.797	-0.884	58.306	0.002	0.002	0.000	0.000	0.000	0.000
155	A	246	LYS	1	0.844	0.925	53.955	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	247	VAL	0	0.068	0.040	53.082	0.000	0.000	0.000	0.000	0.000	0.000
157	A	248	HIS	0	0.080	0.058	55.090	0.000	0.000	0.000	0.000	0.000	0.000
158	A	249	SER	0	-0.074	-0.026	56.586	0.000	0.000	0.000	0.000	0.000	0.000
159	A	250	LEU	0	0.013	0.004	50.535	0.000	0.000	0.000	0.000	0.000	0.000
160	A	251	PHE	0	0.045	0.024	54.259	0.000	0.000	0.000	0.000	0.000	0.000
161	A	252	ARG	1	0.818	0.892	56.090	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	253	ARG	1	0.746	0.843	51.515	0.001	0.001	0.000	0.000	0.000	0.000
163	A	254	GLN	0	0.033	0.009	51.056	0.000	0.000	0.000	0.000	0.000	0.000
164	A	255	LEU	0	-0.013	0.009	54.116	0.000	0.000	0.000	0.000	0.000	0.000
165	A	256	ALA	0	-0.063	-0.030	57.186	0.000	0.000	0.000	0.000	0.000	0.000
166	A	257	ILE	0	-0.025	-0.013	51.809	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	258	PRO	0	-0.056	-0.018	53.915	0.001	0.001	0.000	0.000	0.000	0.000
168	A	259	LEU	0	0.003	-0.013	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	260	TYR	0	-0.041	-0.067	48.597	0.001	0.001	0.000	0.000	0.000	0.000
170	A	261	ASP	-1	-0.865	-0.924	50.417	0.014	0.014	0.000	0.000	0.000	0.000
171	A	262	MET	0	-0.012	0.034	52.576	0.000	0.000	0.000	0.000	0.000	0.000
172	A	263	GLU	-1	-0.853	-0.924	53.861	0.010	0.010	0.000	0.000	0.000	0.000
173	A	264	ALA	0	-0.028	-0.008	52.576	0.000	0.000	0.000	0.000	0.000	0.000
174	A	265	THR	0	0.012	-0.009	51.454	0.000	0.000	0.000	0.000	0.000	0.000
175	A	266	PHE	0	-0.010	-0.010	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	267	ALA	0	-0.015	-0.006	57.413	0.000	0.000	0.000	0.000	0.000	0.000
177	A	268	GLU	-1	-0.840	-0.898	52.471	0.011	0.011	0.000	0.000	0.000	0.000
178	A	269	TYR	0	-0.013	-0.027	56.356	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	270	GLU	-1	-0.934	-0.989	58.352	0.007	0.007	0.000	0.000	0.000	0.000
180	A	271	GLH	0	-0.085	-0.044	58.397	0.000	0.000	0.000	0.000	0.000	0.000
181	A	272	TRP	0	-0.027	-0.006	55.443	0.000	0.000	0.000	0.000	0.000	0.000
182	A	273	SER	0	-0.035	-0.038	59.312	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	274	GLU	-1	-0.958	-0.975	62.165	0.008	0.008	0.000	0.000	0.000	0.000
184	A	275	ASP	-1	-0.956	-0.966	64.904	0.004	0.004	0.000	0.000	0.000	0.000
185	A	276	PRO	0	-0.017	0.013	65.607	0.000	0.000	0.000	0.000	0.000	0.000
186	A	277	ILE	0	0.054	0.025	62.133	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	278	PRO	0	-0.023	-0.011	64.539	0.000	0.000	0.000	0.000	0.000	0.000
188	A	279	GLU	-1	-0.881	-0.949	66.589	0.003	0.003	0.000	0.000	0.000	0.000
189	A	280	SER	0	-0.054	-0.027	66.646	0.000	0.000	0.000	0.000	0.000	0.000
190	A	281	VAL	0	0.045	0.009	61.949	0.000	0.000	0.000	0.000	0.000	0.000
191	A	282	ILE	0	0.057	0.048	63.119	0.000	0.000	0.000	0.000	0.000	0.000
192	A	283	GLN	0	-0.019	0.004	65.046	0.000	0.000	0.000	0.000	0.000	0.000
193	A	284	ASN	0	0.000	-0.020	61.583	0.000	0.000	0.000	0.000	0.000	0.000
194	A	285	TYR	0	0.113	0.070	58.214	0.000	0.000	0.000	0.000	0.000	0.000
195	A	286	ASN	0	-0.033	-0.029	61.029	0.001	0.001	0.000	0.000	0.000	0.000
196	A	287	LYS	1	0.822	0.907	62.573	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	288	ALA	0	0.042	0.025	57.418	0.000	0.000	0.000	0.000	0.000	0.000
198	A	289	LEU	0	0.042	0.021	58.156	0.000	0.000	0.000	0.000	0.000	0.000
199	A	290	GLN	0	0.056	0.040	59.439	0.000	0.000	0.000	0.000	0.000	0.000
200	A	291	GLN	0	-0.071	-0.057	57.026	0.000	0.000	0.000	0.000	0.000	0.000
201	A	292	LEU	0	0.046	0.024	53.077	0.000	0.000	0.000	0.000	0.000	0.000
202	A	293	GLU	-1	-0.931	-0.975	55.600	0.007	0.007	0.000	0.000	0.000	0.000
203	A	294	LYS	1	0.816	0.916	57.671	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	295	TYR	0	-0.054	-0.073	52.810	0.000	0.000	0.000	0.000	0.000	0.000
205	A	296	LYS	1	0.857	0.967	51.685	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	297	PRO	0	0.047	0.025	52.170	0.000	0.000	0.000	0.000	0.000	0.000
207	A	298	TYR	0	-0.041	-0.018	51.385	0.000	0.000	0.000	0.000	0.000	0.000
208	A	299	GLU	-1	-0.734	-0.821	47.125	0.004	0.004	0.000	0.000	0.000	0.000
209	A	300	GLU	-1	-0.802	-0.913	47.506	0.011	0.011	0.000	0.000	0.000	0.000
210	A	301	ALA	0	-0.032	-0.001	48.673	0.001	0.001	0.000	0.000	0.000	0.000
211	A	302	LEU	0	-0.028	-0.015	44.525	0.000	0.000	0.000	0.000	0.000	0.000
212	A	303	LEU	0	-0.043	-0.014	43.046	0.001	0.001	0.000	0.000	0.000	0.000
213	A	304	GLN	0	-0.071	-0.041	44.237	0.002	0.002	0.000	0.000	0.000	0.000
214	A	305	ALA	0	-0.017	0.010	44.703	0.001	0.001	0.000	0.000	0.000	0.000
215	A	306	GLU	-1	-0.946	-0.969	38.597	0.016	0.016	0.000	0.000	0.000	0.000
216	A	307	ALA	0	-0.014	-0.001	36.805	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	308	PRO	0	0.018	-0.005	37.326	0.001	0.001	0.000	0.000	0.000	0.000
218	A	309	ARG	1	0.829	0.894	38.746	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	310	LEU	0	0.027	0.023	42.558	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	311	ALA	0	-0.021	-0.012	44.146	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	312	GLU	-1	-0.854	-0.939	46.039	0.002	0.002	0.000	0.000	0.000	0.000
222	A	313	TYR	0	0.003	-0.021	41.274	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	314	GLN	0	-0.034	-0.010	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	315	ALA	0	0.030	0.025	49.237	0.000	0.000	0.000	0.000	0.000	0.000
225	A	316	TYR	0	-0.057	-0.054	48.695	0.000	0.000	0.000	0.000	0.000	0.000
226	A	317	ILE	0	-0.012	-0.011	46.616	0.000	0.000	0.000	0.000	0.000	0.000
227	A	318	ASP	-1	-0.838	-0.904	51.039	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	319	PHE	0	-0.047	-0.021	54.346	0.000	0.000	0.000	0.000	0.000	0.000
229	A	320	GLU	-1	-0.721	-0.839	52.407	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	321	MET	0	-0.013	0.004	54.118	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	322	LYS	1	0.862	0.941	55.868	0.002	0.002	0.000	0.000	0.000	0.000
232	A	323	ILE	0	-0.069	-0.031	57.015	0.000	0.000	0.000	0.000	0.000	0.000
233	A	324	GLY	0	-0.024	-0.012	57.715	0.000	0.000	0.000	0.000	0.000	0.000
234	A	325	ASP	-1	-0.850	-0.929	54.995	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	326	PRO	0	0.014	-0.012	54.178	0.000	0.000	0.000	0.000	0.000	0.000
236	A	327	ALA	0	0.032	0.027	51.220	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	328	ARG	1	0.857	0.921	50.052	0.000	0.000	0.000	0.000	0.000	0.000
238	A	329	ILE	0	-0.009	0.005	50.164	0.000	0.000	0.000	0.000	0.000	0.000
239	A	330	GLN	0	-0.031	-0.020	47.696	0.000	0.000	0.000	0.000	0.000	0.000
240	A	331	LEU	0	-0.010	0.012	45.121	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	332	ILE	0	0.005	0.000	45.266	0.000	0.000	0.000	0.000	0.000	0.000
242	A	333	PHE	0	0.025	0.001	45.572	0.000	0.000	0.000	0.000	0.000	0.000
243	A	334	GLU	-1	-0.777	-0.847	40.820	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	335	ARG	1	0.788	0.848	40.812	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	336	ALA	0	0.030	0.024	41.068	0.001	0.001	0.000	0.000	0.000	0.000
246	A	337	LEU	0	-0.020	-0.024	39.603	0.000	0.000	0.000	0.000	0.000	0.000
247	A	338	VAL	0	-0.037	-0.009	36.279	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	339	GLU	-1	-0.790	-0.847	35.494	0.005	0.005	0.000	0.000	0.000	0.000
249	A	340	ASN	0	-0.077	-0.061	37.203	0.000	0.000	0.000	0.000	0.000	0.000
250	A	341	CYS	0	0.018	0.024	33.328	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	342	LEU	0	0.048	0.018	32.206	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	343	VAL	0	0.012	0.011	36.527	0.000	0.000	0.000	0.000	0.000	0.000
253	A	344	PRO	0	0.047	0.022	39.911	0.000	0.000	0.000	0.000	0.000	0.000
254	A	345	ASP	-1	-0.883	-0.955	42.052	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	346	LEU	0	-0.040	-0.011	41.999	0.001	0.001	0.000	0.000	0.000	0.000
256	A	347	TRP	0	0.034	0.009	37.861	0.001	0.001	0.000	0.000	0.000	0.000
257	A	348	ILE	0	-0.022	-0.015	43.859	0.000	0.000	0.000	0.000	0.000	0.000
258	A	349	ARG	1	0.738	0.841	47.135	0.009	0.009	0.000	0.000	0.000	0.000
259	A	350	TYR	0	-0.024	-0.026	43.528	0.001	0.001	0.000	0.000	0.000	0.000
260	A	351	SER	0	-0.001	-0.014	46.246	0.001	0.001	0.000	0.000	0.000	0.000
261	A	352	GLN	0	0.010	0.002	48.052	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	353	TYR	0	0.035	0.015	51.223	0.000	0.000	0.000	0.000	0.000	0.000
263	A	354	LEU	0	0.022	0.004	48.255	0.001	0.001	0.000	0.000	0.000	0.000
264	A	355	ASP	-1	-0.775	-0.868	51.445	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	356	ARG	1	0.888	0.943	53.217	0.016	0.016	0.000	0.000	0.000	0.000
266	A	357	GLN	0	-0.054	-0.018	55.535	0.000	0.000	0.000	0.000	0.000	0.000
267	A	358	LEU	0	0.051	0.042	51.356	0.000	0.000	0.000	0.000	0.000	0.000
268	A	359	LYS	1	0.824	0.909	55.050	0.014	0.014	0.000	0.000	0.000	0.000
269	A	360	VAL	0	0.037	0.012	52.010	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	361	LYS	1	0.907	0.954	50.533	0.024	0.024	0.000	0.000	0.000	0.000
271	A	362	ASP	-1	-0.887	-0.942	47.670	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	363	LEU	0	0.010	0.005	46.594	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	364	VAL	0	-0.005	-0.004	46.703	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	365	LEU	0	-0.036	-0.016	45.987	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	366	SER	0	-0.021	0.006	42.746	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	367	VAL	0	0.025	0.014	42.046	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	368	HIS	0	-0.021	-0.024	42.631	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	369	ASN	0	-0.022	-0.013	38.310	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	370	ARG	1	0.777	0.846	37.986	0.021	0.021	0.000	0.000	0.000	0.000
280	A	371	ALA	0	0.040	0.031	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	372	ILE	0	-0.052	-0.018	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	373	ARG	1	0.790	0.890	30.465	0.054	0.054	0.000	0.000	0.000	0.000
283	A	374	ASN	0	0.007	0.008	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	375	CYS	0	-0.053	-0.015	35.317	0.002	0.002	0.000	0.000	0.000	0.000
285	A	376	PRO	0	0.036	0.027	33.770	0.001	0.001	0.000	0.000	0.000	0.000
286	A	377	TRP	0	0.062	0.034	33.733	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	378	THR	0	-0.007	-0.005	37.830	0.002	0.002	0.000	0.000	0.000	0.000
288	A	379	VAL	0	0.017	0.012	41.452	0.000	0.000	0.000	0.000	0.000	0.000
289	A	380	ALA	0	0.047	0.022	43.544	0.000	0.000	0.000	0.000	0.000	0.000
290	A	381	LEU	0	-0.043	-0.016	41.023	0.002	0.002	0.000	0.000	0.000	0.000
291	A	382	TRP	0	0.018	-0.008	37.349	0.001	0.001	0.000	0.000	0.000	0.000
292	A	383	SER	0	-0.034	-0.041	44.020	0.000	0.000	0.000	0.000	0.000	0.000
293	A	384	ARG	1	0.847	0.917	47.130	0.023	0.023	0.000	0.000	0.000	0.000
294	A	385	TYR	0	0.057	0.024	41.623	0.000	0.000	0.000	0.000	0.000	0.000
295	A	386	LEU	0	0.014	0.003	45.653	0.001	0.001	0.000	0.000	0.000	0.000
296	A	387	LEU	0	0.058	0.030	48.247	0.001	0.001	0.000	0.000	0.000	0.000
297	A	388	ALA	0	-0.034	0.006	48.884	0.002	0.002	0.000	0.000	0.000	0.000
298	A	389	MET	0	-0.052	-0.025	45.117	0.001	0.001	0.000	0.000	0.000	0.000
299	A	390	GLU	-1	-0.769	-0.854	49.839	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	391	ARG	1	0.717	0.821	51.804	0.023	0.023	0.000	0.000	0.000	0.000
301	A	392	HIS	0	0.001	0.012	51.887	0.001	0.001	0.000	0.000	0.000	0.000
302	A	393	GLY	0	0.008	0.017	53.997	0.000	0.000	0.000	0.000	0.000	0.000
303	A	394	VAL	0	-0.073	-0.038	47.493	0.000	0.000	0.000	0.000	0.000	0.000
304	A	395	ASP	-1	-0.804	-0.916	48.833	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	396	HIS	0	0.035	0.042	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	397	GLN	0	0.014	0.006	46.575	0.000	0.000	0.000	0.000	0.000	0.000
307	A	398	VAL	0	0.004	0.003	44.009	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	399	ILE	0	0.014	0.002	44.677	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	400	SER	0	-0.023	-0.023	45.880	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	401	VAL	0	0.010	0.001	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	402	THR	0	-0.053	-0.048	41.143	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	403	PHE	0	0.017	0.012	42.292	0.000	0.000	0.000	0.000	0.000	0.000
313	A	404	GLU	-1	-0.763	-0.853	40.657	-0.053	-0.053	0.000	0.000	0.000	0.000
314	A	405	LYS	1	0.879	0.963	37.122	0.047	0.047	0.000	0.000	0.000	0.000
315	A	406	ALA	0	0.020	0.014	38.211	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	407	LEU	0	-0.055	-0.022	40.470	0.000	0.000	0.000	0.000	0.000	0.000
317	A	408	ASN	0	-0.069	-0.046	35.470	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	409	ALA	0	0.006	0.028	35.463	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	410	GLY	0	0.003	0.001	34.839	0.000	0.000	0.000	0.000	0.000	0.000
320	A	411	PHE	0	-0.047	-0.018	35.821	0.003	0.003	0.000	0.000	0.000	0.000
321	A	412	ILE	0	0.018	0.002	37.066	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	413	GLN	0	-0.050	-0.027	39.684	0.001	0.001	0.000	0.000	0.000	0.000
323	A	414	ALA	0	0.053	0.043	43.350	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	415	THR	0	0.019	-0.007	45.387	0.000	0.000	0.000	0.000	0.000	0.000
325	A	416	ASP	-1	-0.826	-0.911	42.850	-0.036	-0.036	0.000	0.000	0.000	0.000
326	A	417	TYR	0	0.043	-0.001	38.733	0.001	0.001	0.000	0.000	0.000	0.000
327	A	418	VAL	0	0.001	0.007	45.404	0.000	0.000	0.000	0.000	0.000	0.000
328	A	419	GLU	-1	-0.866	-0.907	47.768	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	420	ILE	0	0.031	0.014	44.193	0.001	0.001	0.000	0.000	0.000	0.000
330	A	421	TRP	0	0.016	0.009	46.079	0.001	0.001	0.000	0.000	0.000	0.000
331	A	422	GLN	0	-0.021	-0.011	49.336	0.001	0.001	0.000	0.000	0.000	0.000
332	A	423	ALA	0	-0.003	-0.003	49.584	0.001	0.001	0.000	0.000	0.000	0.000
333	A	424	TYR	0	0.011	0.009	48.700	0.001	0.001	0.000	0.000	0.000	0.000
334	A	425	LEU	0	-0.005	-0.005	50.820	0.001	0.001	0.000	0.000	0.000	0.000
335	A	426	ASP	-1	-0.814	-0.888	53.884	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	427	TYR	0	-0.029	-0.028	51.445	0.001	0.001	0.000	0.000	0.000	0.000
337	A	428	LEU	0	-0.041	-0.026	51.884	0.001	0.001	0.000	0.000	0.000	0.000
338	A	429	ARG	1	0.853	0.916	55.541	0.023	0.023	0.000	0.000	0.000	0.000
339	A	430	ARG	1	0.734	0.814	55.238	0.026	0.026	0.000	0.000	0.000	0.000
340	A	431	ARG	1	0.754	0.872	54.569	0.031	0.031	0.000	0.000	0.000	0.000
341	A	432	VAL	0	0.002	0.005	59.190	0.000	0.000	0.000	0.000	0.000	0.000
342	A	433	ASP	-1	-0.790	-0.873	62.319	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	434	PHE	0	-0.001	-0.005	62.220	0.000	0.000	0.000	0.000	0.000	0.000
344	A	435	LYS	1	0.763	0.856	67.396	0.019	0.019	0.000	0.000	0.000	0.000
345	A	436	GLN	0	-0.027	-0.013	67.621	0.001	0.001	0.000	0.000	0.000	0.000
346	A	437	ASP	-1	-0.937	-0.959	68.549	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	438	SER	0	-0.076	-0.053	64.112	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	439	SER	0	0.001	-0.027	62.178	0.000	0.000	0.000	0.000	0.000	0.000
349	A	440	LYS	1	0.940	0.981	56.572	0.029	0.029	0.000	0.000	0.000	0.000
350	A	441	GLU	-1	-0.821	-0.898	57.793	-0.028	-0.028	0.000	0.000	0.000	0.000
351	A	442	LEU	0	-0.014	0.006	58.307	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	443	GLU	-1	-0.790	-0.891	59.016	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	444	GLU	-1	-0.791	-0.865	53.722	-0.034	-0.034	0.000	0.000	0.000	0.000
354	A	445	LEU	0	-0.011	0.007	54.628	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	446	ARG	1	0.801	0.861	56.096	0.025	0.025	0.000	0.000	0.000	0.000
356	A	447	ALA	0	-0.003	0.006	53.300	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	448	ALA	0	-0.010	-0.004	51.525	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	449	PHE	0	0.035	-0.004	51.966	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	450	THR	0	-0.043	-0.024	53.267	0.000	0.000	0.000	0.000	0.000	0.000
360	A	451	ARG	1	0.801	0.864	43.544	0.049	0.049	0.000	0.000	0.000	0.000
361	A	452	ALA	0	0.005	0.004	48.901	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	453	LEU	0	-0.025	-0.023	49.782	0.000	0.000	0.000	0.000	0.000	0.000
363	A	454	GLU	-1	-0.825	-0.895	48.087	-0.043	-0.043	0.000	0.000	0.000	0.000
364	A	455	TYR	0	0.034	0.012	40.980	0.000	0.000	0.000	0.000	0.000	0.000
365	A	456	LEU	0	-0.043	-0.033	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	457	LYS	1	0.782	0.858	47.584	0.042	0.042	0.000	0.000	0.000	0.000
367	A	458	GLN	0	-0.029	0.004	44.563	0.002	0.002	0.000	0.000	0.000	0.000
368	A	459	GLU	-1	-0.831	-0.926	41.003	-0.056	-0.056	0.000	0.000	0.000	0.000
369	A	460	VAL	0	-0.090	-0.033	41.974	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	461	GLU	-1	-0.771	-0.860	44.118	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	462	GLU	-1	-0.913	-0.953	41.690	-0.056	-0.056	0.000	0.000	0.000	0.000
372	A	463	ARG	1	0.799	0.921	36.289	0.057	0.057	0.000	0.000	0.000	0.000
373	A	464	PHE	0	-0.046	-0.029	40.161	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	465	ASN	0	-0.093	-0.034	42.428	0.003	0.003	0.000	0.000	0.000	0.000
375	A	466	GLU	-1	-0.873	-0.943	45.443	-0.030	-0.030	0.000	0.000	0.000	0.000
376	A	467	SER	0	-0.014	-0.028	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	468	GLY	0	0.011	0.014	48.442	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	469	ASP	-1	-0.836	-0.927	49.114	-0.027	-0.027	0.000	0.000	0.000	0.000
379	A	470	PRO	0	0.032	0.022	52.201	0.000	0.000	0.000	0.000	0.000	0.000
380	A	471	SER	0	0.002	-0.011	54.730	0.001	0.001	0.000	0.000	0.000	0.000
381	A	472	CYS	0	-0.058	-0.003	56.189	0.001	0.001	0.000	0.000	0.000	0.000
382	A	473	VAL	0	0.045	0.012	55.856	0.001	0.001	0.000	0.000	0.000	0.000
383	A	474	ILE	0	-0.003	-0.004	52.659	0.001	0.001	0.000	0.000	0.000	0.000
384	A	475	MET	0	0.004	0.003	56.160	0.000	0.000	0.000	0.000	0.000	0.000
385	A	476	GLN	0	-0.028	-0.013	58.813	0.001	0.001	0.000	0.000	0.000	0.000
386	A	477	ASN	0	-0.011	-0.004	56.923	0.002	0.002	0.000	0.000	0.000	0.000
387	A	478	TRP	0	-0.016	-0.008	57.536	0.000	0.000	0.000	0.000	0.000	0.000
388	A	479	ALA	0	0.026	0.007	60.680	0.001	0.001	0.000	0.000	0.000	0.000
389	A	480	ARG	1	0.884	0.923	61.428	0.022	0.022	0.000	0.000	0.000	0.000
390	A	481	ILE	0	-0.033	0.001	60.411	0.001	0.001	0.000	0.000	0.000	0.000
391	A	482	GLU	-1	-0.728	-0.832	62.762	-0.024	-0.024	0.000	0.000	0.000	0.000
392	A	483	ALA	0	-0.002	-0.006	65.907	0.000	0.000	0.000	0.000	0.000	0.000
393	A	484	ARG	1	0.854	0.929	68.228	0.017	0.017	0.000	0.000	0.000	0.000
394	A	485	LEU	0	-0.047	-0.017	64.590	0.001	0.001	0.000	0.000	0.000	0.000
395	A	486	CYS	0	-0.029	-0.005	66.324	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	487	ASN	0	0.007	0.009	68.852	0.001	0.001	0.000	0.000	0.000	0.000
397	A	488	ASN	0	-0.050	-0.040	65.494	0.000	0.000	0.000	0.000	0.000	0.000
398	A	489	MET	0	0.056	0.035	68.244	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	490	GLN	0	-0.072	-0.035	67.442	0.001	0.001	0.000	0.000	0.000	0.000
400	A	491	LYS	1	0.909	0.950	61.029	0.027	0.027	0.000	0.000	0.000	0.000
401	A	492	ALA	0	0.027	0.008	64.845	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	493	ARG	1	0.782	0.871	66.365	0.018	0.018	0.000	0.000	0.000	0.000
403	A	494	GLU	-1	-0.797	-0.880	64.101	-0.025	-0.025	0.000	0.000	0.000	0.000
404	A	495	LEU	0	-0.026	-0.001	59.940	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	496	TRP	0	0.056	0.018	62.626	0.000	0.000	0.000	0.000	0.000	0.000
406	A	497	ASP	-1	-0.832	-0.904	64.981	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	498	SER	0	-0.063	-0.029	59.834	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	499	ILE	0	-0.024	-0.001	60.302	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	500	MET	0	-0.057	-0.011	61.263	0.000	0.000	0.000	0.000	0.000	0.000
410	A	501	THR	0	-0.019	-0.034	61.892	0.000	0.000	0.000	0.000	0.000	0.000
411	A	502	ARG	1	0.830	0.904	52.541	0.032	0.032	0.000	0.000	0.000	0.000
412	A	503	GLY	0	0.031	0.015	58.894	0.000	0.000	0.000	0.000	0.000	0.000
413	A	504	ASN	0	-0.046	-0.044	58.821	0.001	0.001	0.000	0.000	0.000	0.000
414	A	505	ALA	0	0.041	0.008	62.585	0.001	0.001	0.000	0.000	0.000	0.000
415	A	506	LYS	1	0.919	0.989	60.868	0.021	0.021	0.000	0.000	0.000	0.000
416	A	507	TYR	0	0.009	0.013	61.460	0.000	0.000	0.000	0.000	0.000	0.000
417	A	508	ALA	0	0.051	0.014	66.905	0.000	0.000	0.000	0.000	0.000	0.000
418	A	509	ASN	0	-0.010	-0.014	65.079	0.000	0.000	0.000	0.000	0.000	0.000
419	A	510	MET	0	0.005	0.018	61.487	0.000	0.000	0.000	0.000	0.000	0.000
420	A	511	TRP	0	0.008	-0.027	66.500	0.000	0.000	0.000	0.000	0.000	0.000
421	A	512	LEU	0	0.012	0.008	69.997	0.000	0.000	0.000	0.000	0.000	0.000
422	A	513	GLU	-1	-0.904	-0.951	65.688	-0.018	-0.018	0.000	0.000	0.000	0.000
423	A	514	TYR	0	-0.054	-0.034	68.152	0.000	0.000	0.000	0.000	0.000	0.000
424	A	515	TYR	0	0.030	0.000	69.506	0.000	0.000	0.000	0.000	0.000	0.000
425	A	516	ASN	0	0.002	-0.011	71.745	0.001	0.001	0.000	0.000	0.000	0.000
426	A	517	LEU	0	0.002	0.013	67.196	0.000	0.000	0.000	0.000	0.000	0.000
427	A	518	GLU	-1	-0.717	-0.860	71.280	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	519	ARG	1	0.902	0.930	73.745	0.014	0.014	0.000	0.000	0.000	0.000
429	A	520	ALA	0	-0.068	-0.019	73.509	0.000	0.000	0.000	0.000	0.000	0.000
430	A	521	HIS	0	0.003	0.000	71.229	0.000	0.000	0.000	0.000	0.000	0.000
431	A	522	GLY	0	0.027	0.021	74.710	0.000	0.000	0.000	0.000	0.000	0.000
432	A	523	ASP	-1	-0.792	-0.873	76.271	-0.015	-0.015	0.000	0.000	0.000	0.000
433	A	524	THR	0	0.072	0.015	79.065	0.000	0.000	0.000	0.000	0.000	0.000
434	A	525	GLN	0	-0.008	0.012	80.383	0.000	0.000	0.000	0.000	0.000	0.000
435	A	526	HIS	0	-0.097	-0.077	74.626	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	527	CYS	0	-0.019	0.003	76.410	0.000	0.000	0.000	0.000	0.000	0.000
437	A	528	ARG	1	0.799	0.902	77.715	0.012	0.012	0.000	0.000	0.000	0.000
438	A	529	LYS	1	0.822	0.913	73.574	0.017	0.017	0.000	0.000	0.000	0.000
439	A	530	ALA	0	-0.040	-0.015	73.473	0.000	0.000	0.000	0.000	0.000	0.000
440	A	531	LEU	0	0.060	0.020	74.427	0.000	0.000	0.000	0.000	0.000	0.000
441	A	532	HIS	0	0.003	0.008	76.648	0.000	0.000	0.000	0.000	0.000	0.000
442	A	533	ARG	1	0.842	0.918	69.616	0.019	0.019	0.000	0.000	0.000	0.000
443	A	534	ALA	0	0.038	0.031	72.565	0.000	0.000	0.000	0.000	0.000	0.000
444	A	535	VAL	0	0.023	0.029	73.566	0.000	0.000	0.000	0.000	0.000	0.000
445	A	536	GLN	0	-0.024	-0.012	74.795	0.000	0.000	0.000	0.000	0.000	0.000
446	A	537	CYS	0	-0.078	-0.036	69.638	0.000	0.000	0.000	0.000	0.000	0.000
447	A	538	THR	0	-0.045	-0.019	69.961	0.000	0.000	0.000	0.000	0.000	0.000
448	A	539	SER	0	-0.076	-0.051	67.569	0.000	0.000	0.000	0.000	0.000	0.000
449	A	540	ASP	-1	-0.809	-0.882	67.310	-0.015	-0.015	0.000	0.000	0.000	0.000
450	A	541	TYR	0	-0.004	-0.011	68.014	0.001	0.001	0.000	0.000	0.000	0.000
451	A	542	PRO	0	0.024	0.004	72.575	0.000	0.000	0.000	0.000	0.000	0.000
452	A	543	GLU	-1	-0.776	-0.891	74.942	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	544	HIS	0	0.045	0.024	72.823	0.000	0.000	0.000	0.000	0.000	0.000
454	A	545	VAL	0	-0.037	-0.025	73.116	0.000	0.000	0.000	0.000	0.000	0.000
455	A	546	CYS	0	-0.033	-0.018	76.245	0.000	0.000	0.000	0.000	0.000	0.000
456	A	547	GLU	-1	-0.927	-0.955	79.616	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	548	VAL	0	-0.026	-0.001	76.337	0.000	0.000	0.000	0.000	0.000	0.000
458	A	549	LEU	0	-0.015	-0.006	79.509	0.000	0.000	0.000	0.000	0.000	0.000
459	A	550	LEU	0	0.010	-0.001	80.922	0.000	0.000	0.000	0.000	0.000	0.000
460	A	551	THR	0	-0.064	-0.047	82.168	0.000	0.000	0.000	0.000	0.000	0.000
461	A	552	MET	0	-0.024	0.008	80.971	0.000	0.000	0.000	0.000	0.000	0.000
462	A	553	GLU	-1	-0.740	-0.872	83.461	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	554	ARG	1	0.909	0.961	86.290	0.010	0.010	0.000	0.000	0.000	0.000
464	A	555	THR	0	-0.093	-0.049	85.541	0.000	0.000	0.000	0.000	0.000	0.000
465	A	556	GLU	-1	-0.924	-0.953	83.340	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	557	GLY	0	-0.030	-0.006	87.743	0.000	0.000	0.000	0.000	0.000	0.000
467	A	558	SER	0	-0.071	-0.050	88.539	0.000	0.000	0.000	0.000	0.000	0.000
468	A	559	LEU	0	0.001	-0.004	91.012	0.000	0.000	0.000	0.000	0.000	0.000
469	A	560	GLU	-1	-0.843	-0.934	92.016	-0.010	-0.010	0.000	0.000	0.000	0.000
470	A	561	ASP	-1	-0.816	-0.884	86.946	-0.012	-0.012	0.000	0.000	0.000	0.000
471	A	562	TRP	0	-0.010	-0.004	87.365	0.000	0.000	0.000	0.000	0.000	0.000
472	A	563	ASP	-1	-0.869	-0.942	88.574	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	564	ILE	0	-0.068	-0.034	85.291	0.000	0.000	0.000	0.000	0.000	0.000
474	A	565	ALA	0	0.017	0.004	84.375	0.000	0.000	0.000	0.000	0.000	0.000
475	A	566	VAL	0	0.002	0.016	84.761	0.000	0.000	0.000	0.000	0.000	0.000
476	A	567	GLN	0	-0.027	-0.009	86.555	0.000	0.000	0.000	0.000	0.000	0.000
477	A	568	LYS	1	0.843	0.924	80.774	0.013	0.013	0.000	0.000	0.000	0.000
478	A	569	THR	0	0.013	-0.003	82.104	0.000	0.000	0.000	0.000	0.000	0.000
479	A	570	GLU	-1	-0.911	-0.962	82.767	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	571	THR	0	-0.093	-0.062	82.416	0.000	0.000	0.000	0.000	0.000	0.000
481	A	572	ARG	1	0.768	0.881	73.068	0.014	0.014	0.000	0.000	0.000	0.000
482	A	573	LEU	0	-0.019	-0.016	78.963	0.000	0.000	0.000	0.000	0.000	0.000
483	A	574	ALA	0	-0.085	-0.022	81.056	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLY)