FMO DATABASE

FMODB ID: 9GJ62

Calculation Name: 4L6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6Y

Chain ID: A

ChEMBL ID:

UniProt ID: O43663

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	449
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5722709.800961
FMO2-HF: Nuclear repulsion	5531724.151841
FMO2-HF: Total energy	-190985.64912
FMO2-MP2: Total energy	-191533.475611

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-164.175	-159.388	5.982	-5.226	-5.543	-0.047

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.984

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	4	SER	0	0.025	-0.013	2.875	1.433	4.021	0.025	-1.147	-1.467	0.000
4	A	5	GLU	-1	-0.815	-0.893	2.271	-51.515	-49.529	5.958	-4.046	-3.898	-0.047
5	A	6	VAL	0	0.008	0.012	4.547	3.233	3.446	-0.001	-0.033	-0.178	0.000
6	A	7	LEU	0	-0.006	-0.003	6.666	3.055	3.055	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.002	0.008	7.996	2.422	2.422	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.913	-0.971	7.968	-26.794	-26.794	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.930	-0.959	10.474	-18.235	-18.235	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.005	-0.005	12.386	1.803	1.803	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.062	-0.022	13.105	1.367	1.367	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.021	0.009	14.728	1.316	1.316	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.031	-0.012	16.474	1.291	1.291	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.026	0.017	18.076	0.914	0.914	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.007	0.002	19.267	1.135	1.135	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.908	0.957	20.744	11.910	11.910	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.018	-0.002	22.488	0.619	0.619	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.006	-0.009	22.859	0.587	0.587	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.002	-0.022	24.223	0.743	0.743	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.024	0.030	26.724	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.033	-0.012	28.188	0.405	0.405	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.797	0.869	29.748	9.074	9.074	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.883	-0.948	30.371	-9.395	-9.395	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.016	-0.014	32.133	0.311	0.311	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.071	-0.054	31.166	0.268	0.268	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.821	-0.877	35.397	-8.084	-8.084	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.075	-0.017	35.840	0.201	0.201	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.054	-0.015	38.843	0.253	0.253	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.044	0.024	40.862	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.071	-0.031	38.065	0.126	0.126	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.013	-0.002	40.585	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.793	-0.873	36.121	-8.361	-8.361	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.831	-0.917	37.848	-7.267	-7.267	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.051	0.015	38.403	-0.266	-0.266	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.814	0.885	34.655	7.908	7.908	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.022	0.038	33.168	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.007	-0.006	33.849	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.906	0.951	33.957	7.533	7.533	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.010	-0.009	28.872	-0.281	-0.281	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.817	-0.882	29.519	-9.730	-9.730	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.023	-0.013	30.723	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.011	-0.005	26.332	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.838	0.898	25.942	9.499	9.499	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.799	0.900	26.364	8.889	8.889	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.050	-0.049	26.890	-0.194	-0.194	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.014	0.013	21.496	-0.215	-0.215	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.926	0.968	22.863	10.114	10.114	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.798	-0.870	24.206	-9.402	-9.402	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.025	0.014	21.158	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.018	-0.017	17.618	-0.275	-0.275	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.877	-0.955	20.357	-11.560	-11.560	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.032	-0.016	22.927	0.170	0.170	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.025	0.010	17.331	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.013	0.002	17.086	-0.260	-0.260	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.004	0.005	19.322	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.966	-0.985	21.294	-11.038	-11.038	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.918	-0.967	16.064	-14.205	-14.205	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.844	-0.897	18.905	-13.231	-13.231	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.006	0.001	20.397	0.293	0.293	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.025	-0.019	18.353	0.380	0.380	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.879	0.916	16.971	13.842	13.842	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.814	-0.898	20.141	-10.491	-10.491	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.890	0.938	23.506	11.269	11.269	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.007	0.006	20.101	0.311	0.311	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.022	0.009	20.562	0.203	0.203	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.794	0.882	24.136	10.655	10.655	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.035	-0.033	26.055	0.464	0.464	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.028	0.026	22.206	0.233	0.233	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.015	0.001	26.765	0.356	0.356	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.018	-0.022	29.617	0.324	0.324	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.007	-0.009	29.230	0.359	0.359	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.057	0.032	28.399	0.091	0.091	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.842	0.934	31.748	8.308	8.308	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.853	-0.937	34.690	-7.771	-7.771	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.002	0.011	31.679	0.222	0.222	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.029	0.008	34.443	0.128	0.128	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.046	-0.020	37.350	0.232	0.232	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.006	0.000	38.404	0.199	0.199	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.043	-0.010	37.046	0.072	0.072	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.093	-0.045	39.871	0.144	0.144	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.850	-0.901	42.896	-6.703	-6.703	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.075	-0.031	41.448	0.163	0.163	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.048	0.011	43.583	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.049	-0.028	37.879	0.030	0.030	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.932	-0.960	35.764	-8.478	-8.478	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.019	-0.032	34.050	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.029	0.037	28.778	-0.140	-0.140	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.030	-0.015	27.131	0.074	0.074	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.946	-0.976	23.206	-12.553	-12.553	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.929	-0.966	23.426	-12.282	-12.282	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.019	-0.007	20.500	-0.554	-0.554	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.863	-0.934	18.521	-15.014	-15.014	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.027	-0.002	16.966	0.212	0.212	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.047	-0.021	14.742	-0.239	-0.239	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.041	0.007	16.867	0.739	0.739	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.009	-0.007	16.334	0.681	0.681	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.019	-0.027	17.203	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.088	0.068	20.431	0.575	0.575	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.783	-0.857	22.213	-10.392	-10.392	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.906	0.952	22.751	11.374	11.374	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.840	-0.907	24.333	-10.905	-10.905	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.037	-0.008	26.172	0.505	0.505	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.877	0.890	24.401	11.037	11.037	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.031	-0.028	27.617	0.284	0.284	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.004	-0.018	29.260	0.591	0.591	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.014	0.005	32.095	0.354	0.354	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.961	-0.984	32.187	-8.635	-8.635	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.024	-0.009	32.695	0.310	0.310	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.016	0.003	35.146	0.316	0.316	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.903	0.954	36.648	8.098	8.098	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.869	0.942	38.950	7.361	7.361	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.046	0.018	40.411	0.347	0.347	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.843	0.898	42.267	7.059	7.059	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.820	0.910	43.263	6.863	6.863	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.850	-0.933	44.089	-6.530	-6.530	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.936	0.971	44.745	6.833	6.833	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.818	0.931	48.143	6.184	6.184	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.018	0.014	47.562	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.838	-0.907	50.498	-5.763	-5.763	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.030	0.000	52.431	0.088	0.088	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.853	0.927	54.057	5.386	5.386	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.045	0.027	55.147	0.101	0.101	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.014	-0.014	55.530	0.097	0.097	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.023	-0.027	58.056	0.090	0.090	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.937	-0.970	58.789	-5.162	-5.162	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.020	0.007	59.397	0.123	0.123	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.801	-0.907	62.779	-4.729	-4.729	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.072	-0.048	62.686	0.055	0.055	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.849	-0.901	65.964	-4.657	-4.657	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.048	-0.035	66.133	0.088	0.088	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.021	-0.019	67.377	0.085	0.085	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.922	-0.946	70.433	-4.245	-4.245	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.000	-0.012	71.907	0.078	0.078	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.064	-0.037	71.168	0.071	0.071	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.095	-0.038	74.668	0.068	0.068	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.045	-0.016	72.247	0.049	0.049	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.032	-0.016	70.075	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.003	-0.024	67.824	0.022	0.022	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.009	0.026	65.014	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.856	-0.921	61.387	-4.987	-4.987	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.054	-0.040	59.503	0.021	0.021	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.811	-0.902	57.850	-5.351	-5.351	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.054	0.042	55.131	0.039	0.039	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.068	0.026	55.323	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.038	-0.039	52.559	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.037	-0.027	50.435	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.007	0.022	48.299	0.075	0.075	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.004	-0.021	49.843	-0.125	-0.125	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.013	0.015	47.251	0.081	0.081	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.855	-0.940	50.256	-6.129	-6.129	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.882	-0.938	53.440	-5.605	-5.605	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.015	-0.008	50.554	0.078	0.078	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.055	-0.025	54.005	0.064	0.064	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.025	-0.016	55.659	0.133	0.133	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.048	0.026	57.478	0.086	0.086	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.868	0.912	51.628	5.919	5.919	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.007	-0.003	58.890	0.097	0.097	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.014	0.013	61.474	0.168	0.168	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.051	0.020	61.470	0.089	0.089	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.011	-0.015	61.442	0.043	0.043	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.001	0.001	64.206	0.092	0.092	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.008	0.016	66.366	0.097	0.097	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.772	0.871	63.475	4.903	4.903	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.936	-0.965	66.727	-4.645	-4.645	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.026	-0.035	70.140	0.089	0.089	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.937	0.995	70.577	4.428	4.428	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.021	-0.017	71.924	0.066	0.066	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.006	0.005	73.824	0.063	0.063	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.946	0.960	76.125	4.175	4.175	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.880	0.927	75.759	4.155	4.155	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.949	-0.962	77.964	-3.988	-3.988	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.955	-0.988	79.637	-3.844	-3.844	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.049	-0.024	80.957	0.064	0.064	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.049	0.021	80.561	0.056	0.056	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.036	-0.027	83.454	0.065	0.065	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.028	-0.021	85.779	0.060	0.060	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.884	0.959	84.261	3.772	3.772	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.895	0.953	85.254	3.714	3.714	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.021	0.005	88.654	0.028	0.028	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.013	0.005	90.183	0.050	0.050	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.015	0.012	89.101	0.039	0.039	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.005	0.013	93.167	0.031	0.031	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.052	-0.041	95.500	0.044	0.044	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.030	-0.007	94.263	0.033	0.033	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.964	-0.986	96.389	-3.215	-3.215	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.943	-0.968	98.726	-3.088	-3.088	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.097	-0.062	100.632	0.043	0.043	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.895	-0.928	101.624	-3.024	-3.024	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.068	-0.042	98.743	0.055	0.055	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.004	-0.016	97.369	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.019	0.011	93.752	0.019	0.019	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.859	-0.910	96.214	-3.207	-3.207	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.083	-0.076	94.183	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.009	-0.025	90.284	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.039	0.030	86.607	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.790	-0.882	89.121	-3.358	-3.358	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.832	0.909	89.988	3.348	3.348	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.823	-0.916	85.357	-3.663	-3.663	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.071	-0.021	85.286	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.074	-0.060	86.421	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.107	-0.043	88.315	0.019	0.019	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.937	-0.956	82.774	-3.766	-3.766	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.919	-0.944	82.917	-3.779	-3.779	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.837	-0.924	78.744	-3.948	-3.948	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.991	-0.992	75.127	-4.179	-4.179	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.031	0.025	76.413	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.035	-0.015	79.003	0.031	0.031	0.000	0.000	0.000	0.000
208	A	209	CYS	0	0.060	0.028	77.888	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.016	0.021	76.154	0.055	0.055	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.051	0.000	78.353	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.024	-0.008	78.969	0.039	0.039	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.847	-0.909	81.792	-3.833	-3.833	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.011	0.007	82.194	0.110	0.110	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.052	0.026	80.379	0.050	0.050	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.023	-0.005	84.856	0.049	0.049	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.058	-0.046	87.568	0.074	0.074	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.040	0.029	85.654	0.052	0.052	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.011	-0.008	86.289	0.077	0.077	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.892	0.945	90.483	3.419	3.419	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.030	0.028	91.601	0.048	0.048	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.046	0.020	91.504	0.039	0.039	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.899	0.948	91.154	3.493	3.493	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.015	0.009	96.523	0.070	0.070	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.047	0.021	95.701	0.040	0.040	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.791	-0.883	97.731	-3.213	-3.213	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.032	0.002	99.716	0.037	0.037	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.017	-0.010	101.638	0.039	0.039	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.870	0.927	99.242	3.255	3.255	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.021	-0.019	103.104	0.026	0.026	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.045	-0.018	105.600	0.042	0.042	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.010	-0.021	106.799	0.063	0.063	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.763	-0.838	106.999	-2.926	-2.926	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.005	0.009	109.031	0.027	0.027	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.042	-0.026	111.459	0.031	0.031	0.000	0.000	0.000	0.000
235	A	236	CYS	0	-0.043	-0.029	111.601	0.029	0.029	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.781	-0.851	112.691	-2.800	-2.800	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.007	0.009	114.533	0.024	0.024	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.018	0.000	116.849	0.023	0.023	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.795	0.872	110.280	2.905	2.905	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.082	-0.049	118.094	0.017	0.017	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.046	0.015	120.300	0.014	0.014	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.004	0.013	119.594	0.023	0.023	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.835	0.888	116.294	2.760	2.760	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.931	-0.944	123.480	-2.551	-2.551	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.013	-0.020	125.989	0.027	0.027	0.000	0.000	0.000	0.000
246	A	247	TRP	0	-0.022	-0.025	121.433	0.009	0.009	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.922	-0.958	126.477	-2.542	-2.542	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.770	0.900	129.413	2.414	2.414	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.049	-0.031	131.571	0.032	0.032	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.037	-0.016	132.729	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.038	0.028	125.504	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.023	0.000	128.670	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.806	-0.930	124.273	-2.615	-2.615	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.984	-0.983	124.287	-2.567	-2.567	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.791	-0.901	124.489	-2.555	-2.555	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.828	0.909	121.383	2.609	2.609	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.961	-0.979	119.445	-2.724	-2.724	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.065	0.034	119.779	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.005	-0.010	119.864	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.009	-0.009	117.078	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.090	-0.042	115.627	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.061	-0.027	115.177	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.073	-0.007	113.400	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.012	-0.023	109.736	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.021	-0.004	108.230	0.007	0.007	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.024	-0.038	107.909	0.018	0.018	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.946	0.994	104.978	3.022	3.022	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.059	0.024	106.618	0.035	0.035	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.778	0.882	107.022	2.996	2.996	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.059	0.038	111.102	0.032	0.032	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.958	0.974	111.119	2.880	2.880	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.934	0.965	114.929	2.753	2.753	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.002	0.008	116.379	0.025	0.025	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.071	0.022	115.692	0.024	0.024	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.037	-0.018	118.952	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.015	-0.006	120.860	0.022	0.022	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.832	-0.903	121.718	-2.574	-2.574	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.002	0.006	122.061	0.024	0.024	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.821	-0.902	124.731	-2.556	-2.556	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.820	0.911	125.231	2.581	2.581	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.024	-0.014	125.912	0.029	0.029	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.806	-0.894	128.419	-2.452	-2.452	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.891	-0.932	130.715	-2.372	-2.372	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.015	-0.010	132.086	0.027	0.027	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.805	0.883	131.521	2.477	2.477	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.009	0.014	134.707	0.026	0.026	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.056	-0.044	136.589	0.044	0.044	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.104	-0.054	136.803	0.031	0.031	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.005	-0.012	138.034	0.014	0.014	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.888	0.980	140.731	2.292	2.292	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.783	0.873	142.310	2.231	2.231	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.018	0.002	143.192	0.020	0.020	0.000	0.000	0.000	0.000
293	A	294	ILE	0	0.029	0.025	143.937	0.021	0.021	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.841	-0.904	146.692	-2.163	-2.163	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.039	0.010	148.254	0.019	0.019	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.005	-0.009	149.522	0.020	0.020	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.845	0.922	147.696	2.198	2.198	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.004	0.009	152.745	0.020	0.020	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.852	-0.912	153.027	-2.096	-2.096	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.022	-0.013	153.360	0.017	0.017	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.006	-0.002	156.689	0.016	0.016	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.023	0.005	158.619	0.015	0.015	0.000	0.000	0.000	0.000
303	A	304	TYR	0	0.019	-0.017	158.760	0.013	0.013	0.000	0.000	0.000	0.000
304	A	305	TRP	0	-0.040	-0.029	156.620	0.012	0.012	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.812	-0.905	162.671	-1.976	-1.976	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.139	-0.048	163.280	0.006	0.006	0.000	0.000	0.000	0.000
307	A	308	CYS	0	-0.085	-0.053	165.488	0.009	0.009	0.000	0.000	0.000	0.000
308	A	309	PHE	0	0.026	0.036	163.317	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.052	0.027	166.016	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.070	-0.060	167.328	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	GLN	0	0.068	0.012	162.754	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.792	-0.858	162.764	-1.964	-1.964	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.069	-0.050	162.618	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	315	ARG	1	0.745	0.859	160.624	1.977	1.977	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.025	-0.016	158.561	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	317	ALA	0	-0.027	0.002	157.958	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.026	-0.006	151.922	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.017	-0.007	153.860	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	320	PRO	0	-0.104	-0.030	149.405	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.056	0.016	151.399	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	CYS	0	-0.015	-0.033	150.879	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.023	0.014	146.499	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.769	-0.879	143.646	-2.230	-2.230	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.873	-0.965	139.572	-2.314	-2.314	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.112	-0.046	139.000	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.036	0.003	138.414	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.824	-0.922	136.702	-2.356	-2.356	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.007	0.011	140.451	0.013	0.013	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.017	0.001	142.982	0.020	0.020	0.000	0.000	0.000	0.000
330	A	331	LEU	0	0.046	0.020	142.053	0.017	0.017	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.041	0.015	141.135	0.017	0.017	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.037	-0.009	145.887	0.017	0.017	0.000	0.000	0.000	0.000
333	A	334	HIS	0	-0.002	-0.006	148.291	0.021	0.021	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.859	-0.921	146.527	-2.192	-2.192	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.038	-0.027	150.014	0.017	0.017	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.824	-0.871	151.845	-2.054	-2.054	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.039	0.010	152.618	0.020	0.020	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.015	-0.003	152.358	0.015	0.015	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.772	0.849	155.340	2.084	2.084	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.003	-0.001	157.770	0.017	0.017	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.881	0.933	154.502	2.110	2.110	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.041	-0.022	157.954	0.022	0.022	0.000	0.000	0.000	0.000
343	A	344	TYR	0	0.004	0.009	161.104	0.016	0.016	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.005	-0.012	163.075	0.015	0.015	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.939	-0.980	162.759	-1.973	-1.973	0.000	0.000	0.000	0.000
346	A	347	VAL	0	-0.059	-0.023	164.765	0.010	0.010	0.000	0.000	0.000	0.000
347	A	348	HIS	0	-0.015	0.001	167.070	0.021	0.021	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.863	0.936	166.394	1.944	1.944	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.825	-0.907	169.182	-1.862	-1.862	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.017	-0.001	172.389	0.014	0.014	0.000	0.000	0.000	0.000
351	A	352	PHE	0	0.072	0.014	168.044	0.011	0.011	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.831	-0.894	170.312	-1.908	-1.908	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.019	-0.015	172.991	0.010	0.010	0.000	0.000	0.000	0.000
354	A	355	VAL	0	-0.016	-0.016	173.934	0.012	0.012	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.003	-0.003	172.242	0.004	0.004	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.928	0.967	174.781	1.823	1.823	0.000	0.000	0.000	0.000
357	A	358	TRP	0	-0.023	0.002	177.587	0.015	0.015	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.762	-0.877	176.958	-1.802	-1.802	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.898	-0.935	174.589	-1.854	-1.854	0.000	0.000	0.000	0.000
360	A	361	THR	0	-0.130	-0.084	178.555	0.011	0.011	0.000	0.000	0.000	0.000
361	A	362	TRP	0	0.008	0.010	181.818	0.020	0.020	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.945	0.965	179.461	1.801	1.801	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.003	-0.011	180.669	0.011	0.011	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.028	-0.018	183.739	0.013	0.013	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.054	0.031	184.494	0.014	0.014	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.822	-0.882	184.496	-1.749	-1.749	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.056	-0.053	185.887	0.010	0.010	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.762	-0.855	189.480	-1.669	-1.669	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.794	0.881	188.109	1.726	1.726	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.762	0.857	187.884	1.725	1.725	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.013	0.002	191.747	0.008	0.008	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.070	-0.037	194.107	0.011	0.011	0.000	0.000	0.000	0.000
373	A	374	ASH	0	-0.132	-0.064	194.190	0.008	0.008	0.000	0.000	0.000	0.000
374	A	375	PRO	0	0.078	0.046	192.932	0.007	0.007	0.000	0.000	0.000	0.000
375	A	376	ASN	0	-0.042	-0.017	191.264	0.011	0.011	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.967	0.989	194.694	1.655	1.655	0.000	0.000	0.000	0.000
377	A	378	PHE	0	0.081	0.033	196.140	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.066	-0.048	196.547	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.020	0.009	193.584	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.904	0.971	186.098	1.730	1.730	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.008	0.008	189.485	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.034	0.015	189.832	0.010	0.010	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.008	-0.023	190.381	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	385	LEU	0	0.134	0.069	193.113	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.029	0.018	195.619	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	387	LYS	1	0.881	0.941	188.570	1.722	1.722	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.837	-0.902	189.936	-1.717	-1.717	0.000	0.000	0.000	0.000
388	A	389	GLU	-1	-0.802	-0.863	192.313	-1.663	-1.663	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.925	0.960	193.633	1.651	1.651	0.000	0.000	0.000	0.000
390	A	391	GLN	0	0.015	-0.007	186.831	0.002	0.002	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.808	0.874	189.994	1.665	1.665	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.028	0.012	191.681	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	394	LYS	1	0.900	0.939	185.900	1.745	1.745	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.013	0.006	185.448	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	396	GLN	0	0.043	0.040	188.824	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.913	0.945	191.544	1.671	1.671	0.000	0.000	0.000	0.000
397	A	398	MET	0	-0.055	-0.024	183.620	0.002	0.002	0.000	0.000	0.000	0.000
398	A	399	LEU	0	0.061	0.022	184.778	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	400	PRO	0	0.084	0.047	186.688	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.886	0.947	187.286	1.718	1.718	0.000	0.000	0.000	0.000
401	A	402	LEU	0	0.018	0.013	181.612	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	403	GLU	-1	-0.870	-0.922	183.428	-1.741	-1.741	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.860	-0.930	184.993	-1.733	-1.733	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.905	-0.931	180.095	-1.812	-1.812	0.000	0.000	0.000	0.000
405	A	406	LEU	0	-0.015	-0.027	178.164	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	407	LYS	1	0.795	0.877	180.501	1.728	1.728	0.000	0.000	0.000	0.000
407	A	408	ALA	0	0.029	0.027	182.549	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.762	0.852	175.847	1.834	1.834	0.000	0.000	0.000	0.000
409	A	410	ILE	0	-0.010	-0.004	177.127	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.945	-0.957	177.759	-1.777	-1.777	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.034	-0.025	176.906	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	413	TRP	0	-0.055	-0.022	169.448	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.912	-0.998	174.100	-1.847	-1.847	0.000	0.000	0.000	0.000
414	A	415	GLN	0	-0.122	-0.040	175.858	0.006	0.006	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.905	-0.945	173.649	-1.854	-1.854	0.000	0.000	0.000	0.000
416	A	417	HIS	0	-0.052	-0.009	166.497	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	418	SER	0	-0.018	-0.024	169.918	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.952	0.989	171.457	1.879	1.879	0.000	0.000	0.000	0.000
419	A	420	ALA	0	-0.014	-0.013	172.940	0.013	0.013	0.000	0.000	0.000	0.000
420	A	421	PHE	0	0.078	0.035	170.587	-0.013	-0.013	0.000	0.000	0.000	0.000
421	A	422	MET	0	-0.079	-0.038	170.321	0.017	0.017	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.026	0.021	171.745	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	424	ASN	0	-0.014	-0.014	171.940	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	GLY	0	0.048	0.034	173.085	0.007	0.007	0.000	0.000	0.000	0.000
425	A	426	GLN	0	0.004	-0.004	174.706	0.007	0.007	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.810	0.877	176.862	1.787	1.787	0.000	0.000	0.000	0.000
427	A	428	PHE	0	0.091	0.064	176.582	0.007	0.007	0.000	0.000	0.000	0.000
428	A	429	MET	0	0.007	0.000	178.425	0.003	0.003	0.000	0.000	0.000	0.000
429	A	430	GLU	-1	-0.842	-0.909	181.531	-1.766	-1.766	0.000	0.000	0.000	0.000
430	A	431	TYR	0	-0.028	-0.019	179.205	0.008	0.008	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.039	0.008	181.538	0.008	0.008	0.000	0.000	0.000	0.000
432	A	433	ALA	0	-0.019	-0.020	183.887	0.010	0.010	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.876	-0.925	183.545	-1.741	-1.741	0.000	0.000	0.000	0.000
434	A	435	GLN	0	-0.028	-0.015	182.812	0.010	0.010	0.000	0.000	0.000	0.000
435	A	436	TRP	0	-0.025	-0.035	185.935	0.017	0.017	0.000	0.000	0.000	0.000
436	A	437	GLU	-1	-0.815	-0.886	188.808	-1.676	-1.676	0.000	0.000	0.000	0.000
437	A	438	MET	0	0.015	0.011	185.617	0.008	0.008	0.000	0.000	0.000	0.000
438	A	439	HIS	0	0.019	0.020	189.441	0.013	0.013	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.850	0.910	191.002	1.678	1.678	0.000	0.000	0.000	0.000
440	A	441	LEU	0	0.018	0.013	191.582	0.013	0.013	0.000	0.000	0.000	0.000
441	A	442	GLU	-1	-0.802	-0.870	190.594	-1.693	-1.693	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.763	0.854	193.963	1.687	1.687	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.767	-0.855	196.956	-1.605	-1.605	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.865	0.902	196.054	1.647	1.647	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.047	0.016	197.571	0.008	0.008	0.000	0.000	0.000	0.000
446	A	447	LYS	1	0.729	0.853	199.369	1.613	1.613	0.000	0.000	0.000	0.000
447	A	448	GLN	0	-0.086	-0.040	200.773	0.008	0.008	0.000	0.000	0.000	0.000
448	A	449	GLU	-1	-0.845	-0.880	199.906	-1.619	-1.619	0.000	0.000	0.000	0.000
449	A	450	ARG	1	0.822	0.913	200.976	1.623	1.623	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)