FMO DATABASE

FMODB ID: YYL42

Calculation Name: 4EO2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EO2

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Y3F0

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	491
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8516203.184869
FMO2-HF: Nuclear repulsion	8317101.636297
FMO2-HF: Total energy	-199101.548572
FMO2-MP2: Total energy	-199679.870538

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
13.524	-31.278	77.893	-21.426	-11.666	-0.034

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.004

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	5	LYS	1	0.835	0.891	3.763	-0.891	1.280	-0.026	-1.167	-0.978	0.003
4	A	6	ILE	0	0.003	0.009	5.917	0.302	0.302	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.862	0.933	8.631	0.657	0.657	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.001	0.000	12.270	0.005	0.005	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.026	0.010	14.973	0.028	0.028	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.031	0.006	18.555	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.064	-0.033	21.574	0.003	0.003	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.000	0.010	22.001	0.009	0.009	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.054	0.012	24.860	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.023	0.009	23.294	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.019	-0.031	24.034	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	16	ASN	0	0.051	0.028	26.064	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.009	0.001	22.785	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.007	-0.004	26.563	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.048	-0.003	28.910	0.014	0.014	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.058	0.039	24.809	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.009	-0.001	26.520	0.015	0.015	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.076	-0.038	26.577	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.034	0.022	24.241	0.009	0.009	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.011	-0.014	27.024	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.027	-0.026	24.886	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.011	-0.011	19.400	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.845	-0.922	20.451	-0.269	-0.269	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.810	-0.869	21.616	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.835	0.909	17.620	0.383	0.383	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.796	-0.872	17.543	-0.453	-0.453	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.066	-0.037	19.779	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.051	-0.048	21.965	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.020	-0.004	18.651	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.100	-0.038	16.364	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.035	-0.028	19.184	0.021	0.021	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.846	0.926	21.211	0.214	0.214	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.009	0.013	15.325	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.825	-0.921	19.622	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.073	-0.025	18.542	0.020	0.020	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.029	0.018	12.507	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.856	-0.921	11.257	-0.500	-0.500	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.054	0.029	8.465	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.030	-0.033	2.888	-0.782	-0.346	0.119	-0.159	-0.397	-0.002
42	A	44	SER	0	0.010	0.024	3.733	-0.712	0.746	0.004	-0.882	-0.580	0.000
43	A	45	THR	0	0.015	-0.002	1.630	17.106	-32.581	77.657	-19.461	-8.509	-0.035
44	A	46	PHE	0	-0.016	0.023	3.129	0.863	0.638	0.113	0.588	-0.476	0.001
45	A	47	ASN	0	0.012	0.004	6.598	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.040	-0.002	8.336	0.035	0.035	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.942	0.966	10.121	0.209	0.209	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.024	-0.016	13.471	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.008	-0.012	16.933	0.023	0.023	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.920	0.956	17.288	0.177	0.177	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.075	0.082	16.095	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.008	0.000	16.864	0.011	0.011	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.090	-0.024	10.899	0.034	0.034	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.891	0.930	12.605	0.132	0.132	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.008	0.004	8.350	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.028	-0.014	9.846	0.042	0.042	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.026	-0.021	9.848	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.915	-0.951	10.813	0.128	0.128	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.038	-0.023	13.569	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.052	0.019	16.347	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.054	-0.016	18.342	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.891	-0.960	20.133	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.910	0.948	22.488	0.016	0.016	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.022	-0.019	25.768	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.058	-0.006	21.881	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.011	0.023	22.985	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.832	-0.937	21.227	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.063	-0.005	21.687	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.045	-0.043	17.101	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.020	-0.001	20.474	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.010	0.031	23.094	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.021	0.001	17.719	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.029	0.003	20.440	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.033	-0.050	19.094	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.048	-0.008	13.656	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.048	0.020	12.960	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.006	-0.005	7.908	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.021	0.011	9.282	0.153	0.153	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.028	-0.049	5.148	-0.482	-0.482	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.009	0.013	3.633	0.000	0.583	0.008	-0.142	-0.449	0.000
81	A	83	GLN	0	0.020	-0.024	3.490	-1.547	-1.085	0.018	-0.203	-0.277	-0.001
82	A	84	SER	0	-0.034	-0.007	6.961	0.268	0.268	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.030	-0.021	8.477	0.040	0.040	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.887	0.963	9.510	0.935	0.935	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.031	-0.034	10.211	-0.200	-0.200	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.812	-0.880	11.239	-0.678	-0.678	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.001	-0.022	13.362	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.081	-0.026	12.283	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.034	0.013	16.375	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.032	-0.027	16.085	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.081	-0.038	18.896	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.868	-0.929	20.282	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.023	-0.024	18.784	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.022	0.038	19.546	0.019	0.019	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.040	0.004	19.627	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.038	-0.016	16.491	0.009	0.009	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.017	-0.020	18.919	0.009	0.009	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.818	-0.906	21.863	0.032	0.032	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.839	0.917	19.152	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.023	0.012	14.375	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	CYS	0	-0.015	0.014	16.486	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.857	-0.930	14.442	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.047	0.030	13.516	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.023	-0.015	14.766	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.021	0.001	12.190	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.017	-0.023	16.210	0.020	0.020	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.036	0.029	15.076	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.736	-0.847	17.025	-0.223	-0.223	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.038	-0.029	18.276	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.046	0.021	20.033	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.027	0.028	20.262	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.032	-0.014	15.867	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.042	-0.045	15.241	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.051	-0.045	20.581	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.017	0.015	22.378	0.034	0.034	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.034	0.019	24.843	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.058	-0.047	27.465	0.007	0.007	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.001	0.025	24.583	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.067	0.016	27.628	0.008	0.008	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.005	0.002	30.070	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.080	-0.034	30.381	0.008	0.008	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.012	-0.002	28.312	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.018	-0.005	32.344	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.032	-0.014	34.863	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.012	0.020	34.101	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.020	0.018	36.128	0.007	0.007	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.018	-0.014	37.294	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.046	-0.013	36.502	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.797	0.852	38.438	0.078	0.078	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.001	0.019	37.913	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.002	0.011	38.712	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.065	-0.094	40.545	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.039	0.015	41.197	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	GLN	0	0.010	-0.013	43.641	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.020	-0.011	46.585	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.853	-0.943	42.730	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.054	-0.049	46.495	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.868	-0.932	48.130	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.052	-0.021	47.426	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.050	0.030	46.383	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.052	-0.014	49.967	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.822	-0.911	52.358	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.032	0.019	47.967	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.062	-0.004	48.204	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.789	0.888	51.069	0.044	0.044	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.013	-0.012	54.266	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.009	0.011	48.763	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.015	-0.021	51.873	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.729	-0.805	46.324	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.009	-0.002	49.091	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.025	0.005	47.345	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.025	-0.010	50.070	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.035	-0.044	52.913	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.061	-0.042	55.582	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.012	-0.022	57.912	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.022	0.058	60.490	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.889	0.936	62.650	0.035	0.035	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.009	-0.003	65.728	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.027	-0.007	62.176	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.008	-0.010	66.425	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.021	-0.012	69.008	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.924	1.001	70.230	0.030	0.030	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.054	-0.035	74.071	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.837	-0.878	77.719	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.006	-0.016	80.144	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.037	-0.030	83.350	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.028	0.006	86.673	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.010	-0.008	88.586	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.020	-0.001	91.310	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.806	-0.899	93.382	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.003	-0.011	96.108	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.022	-0.012	97.355	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.029	0.026	100.248	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.016	0.003	101.355	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.045	0.019	104.364	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.037	-0.019	107.942	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.029	0.006	109.838	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.074	-0.043	111.327	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.034	0.013	109.453	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.854	0.965	109.133	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.941	0.970	113.333	0.012	0.012	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.054	-0.024	116.990	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.107	0.028	114.813	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.086	-0.021	120.720	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.054	-0.075	123.951	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.042	0.013	125.621	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.840	-0.896	126.622	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.883	0.951	128.019	0.009	0.009	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.065	0.072	123.703	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.861	0.914	122.155	0.010	0.010	0.000	0.000	0.000	0.000
191	A	193	PHE	0	0.039	0.014	115.269	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.049	-0.016	116.440	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	SER	0	0.090	0.033	114.231	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.020	-0.008	109.378	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.095	-0.046	109.005	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.050	0.028	105.798	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.073	-0.054	101.679	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.019	-0.023	97.852	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.001	0.005	93.119	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.749	-0.853	91.133	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.023	0.011	92.733	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.035	-0.012	93.331	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.058	-0.021	97.042	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.049	-0.002	100.599	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.015	0.014	102.261	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.003	-0.001	104.519	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.758	-0.860	105.058	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.016	0.013	99.867	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.067	-0.065	103.426	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	TRP	0	0.044	0.026	94.785	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.048	0.012	99.870	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.026	0.000	96.936	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.756	-0.876	97.648	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.012	0.001	100.143	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.832	-0.925	101.781	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.033	-0.017	104.029	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.035	-0.019	102.334	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.851	0.914	105.480	0.013	0.013	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.944	-0.980	107.367	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.037	-0.029	108.548	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.033	-0.025	107.038	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.832	-0.891	110.270	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.036	-0.005	113.013	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.005	-0.028	112.053	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.064	-0.039	114.059	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.010	0.008	116.295	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.063	-0.035	117.882	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.086	0.050	117.538	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.041	-0.027	117.280	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ILE	0	0.002	-0.003	114.109	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	GLN	0	0.046	0.049	112.730	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.006	0.015	112.335	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.114	-0.079	112.081	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.004	0.011	106.968	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.867	0.951	102.192	0.014	0.014	0.000	0.000	0.000	0.000
236	A	238	ASN	0	0.017	-0.005	100.649	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.033	0.025	101.426	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.015	-0.010	95.890	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.038	-0.023	95.009	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.007	-0.004	92.292	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.009	-0.007	88.231	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.037	-0.034	90.031	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.012	0.018	89.262	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.022	-0.003	84.736	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.045	-0.020	89.686	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.883	0.961	89.237	0.019	0.019	0.000	0.000	0.000	0.000
247	A	249	GLN	0	0.093	0.049	93.098	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.859	-0.946	91.953	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.047	-0.029	94.595	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.023	-0.002	97.143	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.085	-0.040	100.293	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.901	-0.938	103.368	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.007	-0.016	103.816	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.831	-0.906	107.272	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	257	PRO	0	0.019	0.022	110.688	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.015	-0.009	112.614	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.016	0.014	114.049	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLY	0	-0.075	-0.017	117.638	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.007	-0.018	117.333	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.915	-0.950	116.062	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.011	0.007	111.759	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.004	-0.014	109.508	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.021	0.007	106.882	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.867	0.924	99.600	0.015	0.015	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.786	0.891	103.490	0.014	0.014	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.027	0.016	96.684	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.005	-0.018	99.784	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.886	0.948	98.752	0.015	0.015	0.000	0.000	0.000	0.000
269	A	271	GLN	0	-0.035	-0.025	97.324	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.013	0.035	94.802	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.007	-0.007	89.204	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.016	-0.006	89.752	0.000	0.000	0.000	0.000	0.000	0.000
273	A	275	ASN	0	-0.071	-0.026	86.157	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	GLN	0	0.010	-0.013	82.737	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.850	0.913	82.022	0.022	0.022	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.831	-0.891	77.579	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	279	PHE	0	-0.062	-0.049	77.720	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ASN	0	0.057	0.011	75.584	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.045	0.005	74.855	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.062	-0.032	74.450	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	SER	0	-0.037	-0.005	72.099	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.050	-0.024	67.405	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.783	-0.861	65.663	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	286	TYR	0	0.057	0.003	56.645	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	GLN	0	0.031	0.014	59.305	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	288	SER	0	-0.026	-0.058	62.740	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.022	0.005	63.021	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	MET	0	-0.009	0.006	56.485	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.017	0.007	61.070	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.076	-0.043	62.495	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.034	-0.012	61.322	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	GLY	0	-0.020	-0.007	60.269	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.043	-0.033	56.133	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	296	ASN	0	0.004	-0.008	53.225	0.001	0.001	0.000	0.000	0.000	0.000
295	A	297	PRO	0	0.001	-0.010	54.990	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.018	0.008	51.556	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	ASN	0	0.014	-0.013	49.224	0.000	0.000	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.712	-0.830	50.696	-0.056	-0.056	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.909	0.970	53.115	0.046	0.046	0.000	0.000	0.000	0.000
300	A	302	HIS	0	0.075	0.049	48.849	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.039	-0.038	51.108	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.048	-0.007	54.749	0.002	0.002	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.888	0.915	52.969	0.050	0.050	0.000	0.000	0.000	0.000
304	A	306	PRO	0	0.060	0.030	58.381	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.040	0.000	54.290	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.028	-0.014	53.577	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.009	-0.012	57.988	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.015	-0.012	61.292	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.028	0.017	64.616	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.783	-0.846	67.948	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.001	0.011	71.504	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.070	-0.059	74.959	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.668	-0.822	78.147	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	316	TYR	0	-0.097	-0.036	77.753	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	ALA	0	0.002	-0.004	82.199	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.059	-0.015	81.108	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	ASN	0	0.005	0.006	81.022	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.799	0.845	74.354	0.025	0.025	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.012	0.017	73.013	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	PRO	0	-0.020	0.002	70.407	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	323	ILE	0	-0.006	-0.002	67.103	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.765	-0.860	62.263	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.011	-0.021	62.464	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.048	-0.056	58.895	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.033	0.000	60.357	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	ILE	0	-0.008	0.009	62.727	0.001	0.001	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.791	-0.885	60.949	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	330	THR	0	-0.036	-0.047	60.414	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	331	ASN	0	0.042	0.012	62.375	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	332	LEU	0	-0.001	0.019	65.693	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.829	-0.902	68.062	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	334	PHE	0	0.023	-0.006	71.237	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.722	-0.826	74.573	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	336	SER	0	-0.054	-0.054	77.656	0.000	0.000	0.000	0.000	0.000	0.000
335	A	337	PHE	0	0.008	0.017	80.773	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.057	-0.037	83.088	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	THR	0	-0.041	-0.010	86.463	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	MET	0	0.038	0.001	89.423	0.000	0.000	0.000	0.000	0.000	0.000
339	A	341	GLY	0	0.025	0.011	93.121	0.000	0.000	0.000	0.000	0.000	0.000
340	A	342	ALA	0	-0.053	-0.032	96.311	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	LYS	1	0.888	0.935	89.504	0.019	0.019	0.000	0.000	0.000	0.000
342	A	344	ASN	0	0.012	0.008	92.152	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.825	-0.898	86.384	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	346	ILE	0	0.040	0.036	83.496	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.879	0.938	81.256	0.021	0.021	0.000	0.000	0.000	0.000
346	A	348	VAL	0	0.016	0.017	77.133	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	TYR	0	-0.048	-0.054	74.591	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	VAL	0	0.007	0.011	69.267	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	LYS	1	0.816	0.885	71.527	0.028	0.028	0.000	0.000	0.000	0.000
350	A	352	ASN	0	-0.063	-0.055	68.347	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	353	TYR	0	0.010	0.004	66.735	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.006	-0.021	64.667	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ALA	0	-0.031	0.006	65.650	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ARG	1	0.851	0.902	59.093	0.040	0.040	0.000	0.000	0.000	0.000
355	A	357	GLY	0	-0.029	0.036	63.148	0.001	0.001	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.017	-0.025	64.592	0.000	0.000	0.000	0.000	0.000	0.000
357	A	359	ASN	0	-0.059	-0.041	67.497	0.000	0.000	0.000	0.000	0.000	0.000
358	A	360	VAL	0	0.083	0.041	70.059	0.000	0.000	0.000	0.000	0.000	0.000
359	A	361	GLY	0	-0.005	-0.004	69.886	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	GLN	0	0.014	0.021	69.597	0.000	0.000	0.000	0.000	0.000	0.000
361	A	363	TYR	0	-0.010	-0.009	72.194	0.001	0.001	0.000	0.000	0.000	0.000
362	A	364	ILE	0	-0.017	-0.008	74.827	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.935	-0.962	75.605	-0.024	-0.024	0.000	0.000	0.000	0.000
364	A	366	ASN	0	-0.117	-0.062	71.389	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	ALA	0	0.027	0.006	74.673	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	-0.024	0.019	77.095	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	THR	0	-0.024	-0.053	78.931	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	ILE	0	-0.013	0.004	82.212	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.012	-0.042	85.248	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	ASN	0	0.040	0.055	88.728	0.001	0.001	0.000	0.000	0.000	0.000
371	A	373	PHE	0	-0.013	-0.009	88.424	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	ASP	-1	-0.727	-0.848	92.883	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.022	-0.009	95.988	0.000	0.000	0.000	0.000	0.000	0.000
374	A	376	ILE	0	-0.019	-0.007	99.557	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.043	0.016	102.234	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	PHE	0	-0.036	-0.016	105.423	0.000	0.000	0.000	0.000	0.000	0.000
377	A	379	SER	0	0.024	0.002	109.073	0.000	0.000	0.000	0.000	0.000	0.000
378	A	380	VAL	0	-0.055	-0.026	112.679	0.000	0.000	0.000	0.000	0.000	0.000
379	A	381	ASP	-1	-0.877	-0.922	116.011	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	462	ALA	0	-0.062	-0.047	115.127	0.000	0.000	0.000	0.000	0.000	0.000
381	A	463	ILE	0	-0.004	-0.009	110.079	0.000	0.000	0.000	0.000	0.000	0.000
382	A	464	THR	0	-0.008	0.012	108.050	0.000	0.000	0.000	0.000	0.000	0.000
383	A	465	GLU	-1	-0.958	-0.991	104.573	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	466	GLY	0	-0.013	-0.010	102.300	0.000	0.000	0.000	0.000	0.000	0.000
385	A	467	HIS	0	-0.095	-0.044	94.172	0.000	0.000	0.000	0.000	0.000	0.000
386	A	468	VAL	0	0.004	-0.004	95.025	0.000	0.000	0.000	0.000	0.000	0.000
387	A	469	GLY	0	0.005	-0.014	92.895	0.000	0.000	0.000	0.000	0.000	0.000
388	A	470	TYR	0	-0.070	-0.054	85.621	0.000	0.000	0.000	0.000	0.000	0.000
389	A	471	ALA	0	-0.001	0.004	90.654	0.000	0.000	0.000	0.000	0.000	0.000
390	A	472	PRO	0	0.007	-0.014	91.503	0.000	0.000	0.000	0.000	0.000	0.000
391	A	473	LEU	0	0.012	0.001	85.458	0.000	0.000	0.000	0.000	0.000	0.000
392	A	474	PHE	0	0.002	-0.007	88.454	0.000	0.000	0.000	0.000	0.000	0.000
393	A	475	LYS	1	0.933	0.989	90.127	0.016	0.016	0.000	0.000	0.000	0.000
394	A	476	GLN	0	-0.041	-0.024	87.652	0.000	0.000	0.000	0.000	0.000	0.000
395	A	477	ASP	-1	-0.879	-0.914	85.909	-0.020	-0.020	0.000	0.000	0.000	0.000
396	A	478	LYS	1	0.829	0.886	81.804	0.020	0.020	0.000	0.000	0.000	0.000
397	A	479	PHE	0	0.003	0.033	84.493	0.000	0.000	0.000	0.000	0.000	0.000
398	A	480	GLY	0	0.086	0.029	83.204	0.000	0.000	0.000	0.000	0.000	0.000
399	A	481	VAL	0	-0.054	-0.006	78.465	0.000	0.000	0.000	0.000	0.000	0.000
400	A	482	HIS	0	-0.027	-0.003	77.197	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	483	LEU	0	0.008	0.016	70.090	0.000	0.000	0.000	0.000	0.000	0.000
402	A	484	ARG	1	0.861	0.912	70.490	0.026	0.026	0.000	0.000	0.000	0.000
403	A	485	LEU	0	0.046	0.026	66.384	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	486	GLY	0	-0.034	-0.016	65.580	0.000	0.000	0.000	0.000	0.000	0.000
405	A	487	ARG	1	0.852	0.911	58.079	0.041	0.041	0.000	0.000	0.000	0.000
406	A	488	ILE	0	0.051	0.038	55.213	0.001	0.001	0.000	0.000	0.000	0.000
407	A	489	SER	0	0.010	0.000	57.642	0.000	0.000	0.000	0.000	0.000	0.000
408	A	490	GLN	0	0.066	0.025	56.511	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	491	ASP	-1	-0.861	-0.908	51.814	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	492	GLU	-1	-0.760	-0.865	52.846	-0.045	-0.045	0.000	0.000	0.000	0.000
411	A	493	LEU	0	0.016	0.009	52.694	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	494	ASN	0	-0.027	-0.034	49.975	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	495	ASN	0	-0.037	-0.026	48.204	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	496	VAL	0	0.027	0.025	47.876	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	497	LYS	1	0.884	0.930	48.024	0.054	0.054	0.000	0.000	0.000	0.000
416	A	498	LYS	1	0.827	0.907	44.398	0.057	0.057	0.000	0.000	0.000	0.000
417	A	499	TYR	0	-0.014	-0.012	43.804	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	500	TYR	0	0.036	-0.003	43.430	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	501	ASN	0	-0.059	-0.036	42.637	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	502	MET	0	-0.032	-0.021	37.697	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	503	PHE	0	0.003	0.002	37.789	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	504	GLY	0	-0.002	0.036	40.271	0.000	0.000	0.000	0.000	0.000	0.000
423	A	505	TYR	0	-0.043	-0.037	41.868	0.003	0.003	0.000	0.000	0.000	0.000
424	A	506	GLU	-1	-0.874	-0.942	42.956	-0.062	-0.062	0.000	0.000	0.000	0.000
425	A	507	CYM	-1	-0.809	-0.837	42.006	-0.073	-0.073	0.000	0.000	0.000	0.000
426	A	508	ASN	0	-0.064	-0.041	43.519	0.000	0.000	0.000	0.000	0.000	0.000
427	A	509	ASP	-1	-0.847	-0.919	42.457	-0.066	-0.066	0.000	0.000	0.000	0.000
428	A	510	TYR	0	-0.026	-0.041	40.887	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	511	SER	0	-0.101	-0.053	39.793	0.002	0.002	0.000	0.000	0.000	0.000
430	A	512	THR	0	0.071	0.064	39.694	0.002	0.002	0.000	0.000	0.000	0.000
431	A	513	LYS	1	0.787	0.887	35.614	0.095	0.095	0.000	0.000	0.000	0.000
432	A	514	LEU	0	-0.004	0.003	33.393	0.002	0.002	0.000	0.000	0.000	0.000
433	A	515	SER	0	0.029	0.027	37.284	0.001	0.001	0.000	0.000	0.000	0.000
434	A	516	ASP	-1	-0.847	-0.937	36.008	-0.115	-0.115	0.000	0.000	0.000	0.000
435	A	517	ILE	0	0.031	0.029	31.540	0.002	0.002	0.000	0.000	0.000	0.000
436	A	518	THR	0	-0.101	-0.061	33.912	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	519	SER	0	-0.038	-0.025	35.598	0.004	0.004	0.000	0.000	0.000	0.000
438	A	520	MET	0	-0.038	0.002	38.832	0.006	0.006	0.000	0.000	0.000	0.000
439	A	521	SER	0	0.057	0.027	38.633	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	522	ILE	0	-0.077	-0.039	38.162	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	523	CYS	0	-0.068	-0.033	35.295	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	524	ASN	0	0.065	0.035	34.942	0.009	0.009	0.000	0.000	0.000	0.000
443	A	525	TRP	0	-0.017	0.005	34.216	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	526	VAL	0	0.041	0.012	32.026	0.003	0.003	0.000	0.000	0.000	0.000
445	A	527	GLN	0	0.045	0.028	33.431	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	528	PHE	0	-0.002	-0.002	29.904	0.005	0.005	0.000	0.000	0.000	0.000
447	A	529	LYS	1	0.946	0.987	33.019	0.076	0.076	0.000	0.000	0.000	0.000
448	A	530	GLY	0	-0.066	-0.024	31.694	0.000	0.000	0.000	0.000	0.000	0.000
449	A	531	ILE	0	0.027	0.012	29.816	0.003	0.003	0.000	0.000	0.000	0.000
450	A	532	TRP	0	0.082	0.047	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	533	THR	0	-0.005	-0.024	25.660	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	534	LEU	0	0.009	-0.021	23.127	0.007	0.007	0.000	0.000	0.000	0.000
453	A	535	PRO	0	-0.020	-0.012	22.828	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	536	ASN	0	-0.044	-0.025	18.051	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	537	VAL	0	0.053	0.026	17.393	-0.031	-0.031	0.000	0.000	0.000	0.000
456	A	538	ASP	-1	-0.801	-0.908	14.588	-0.256	-0.256	0.000	0.000	0.000	0.000
457	A	539	THR	0	-0.004	0.001	16.603	0.019	0.019	0.000	0.000	0.000	0.000
458	A	540	GLY	0	-0.003	-0.003	18.347	0.020	0.020	0.000	0.000	0.000	0.000
459	A	541	HIS	0	0.022	0.004	13.945	0.011	0.011	0.000	0.000	0.000	0.000
460	A	542	MET	0	0.093	0.073	19.059	0.019	0.019	0.000	0.000	0.000	0.000
461	A	543	ASN	0	-0.024	0.038	22.213	0.009	0.009	0.000	0.000	0.000	0.000
462	A	544	MET	0	-0.005	-0.005	20.227	0.002	0.002	0.000	0.000	0.000	0.000
463	A	545	LEU	0	0.008	0.005	22.249	0.005	0.005	0.000	0.000	0.000	0.000
464	A	546	ARG	1	0.861	0.904	24.159	0.160	0.160	0.000	0.000	0.000	0.000
465	A	547	ALA	0	-0.014	-0.003	26.939	0.006	0.006	0.000	0.000	0.000	0.000
466	A	548	LEU	0	-0.022	-0.013	24.006	0.004	0.004	0.000	0.000	0.000	0.000
467	A	549	PHE	0	0.009	-0.005	26.375	0.003	0.003	0.000	0.000	0.000	0.000
468	A	550	GLU	-1	-0.938	-0.966	30.303	-0.093	-0.093	0.000	0.000	0.000	0.000
469	A	551	ALA	0	-0.022	-0.018	31.279	0.008	0.008	0.000	0.000	0.000	0.000
470	A	552	GLY	0	-0.028	-0.007	31.850	0.005	0.005	0.000	0.000	0.000	0.000
471	A	553	VAL	0	-0.017	-0.020	28.070	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	554	ARG	1	0.842	0.901	31.248	0.112	0.112	0.000	0.000	0.000	0.000
473	A	555	LEU	0	-0.011	-0.016	29.122	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	556	TRP	0	-0.021	-0.026	31.302	0.011	0.011	0.000	0.000	0.000	0.000
475	A	557	HIS	1	0.859	0.918	31.490	0.121	0.121	0.000	0.000	0.000	0.000
476	A	558	LYS	1	0.878	0.945	32.592	0.105	0.105	0.000	0.000	0.000	0.000
477	A	559	GLU	-1	-0.768	-0.865	27.416	-0.165	-0.165	0.000	0.000	0.000	0.000
478	A	560	SER	0	0.039	0.016	31.357	0.002	0.002	0.000	0.000	0.000	0.000
479	A	561	ASP	-1	-0.758	-0.877	34.454	-0.096	-0.096	0.000	0.000	0.000	0.000
480	A	562	MET	0	-0.071	-0.003	27.828	0.002	0.002	0.000	0.000	0.000	0.000
481	A	563	ILE	0	-0.043	-0.020	31.297	0.001	0.001	0.000	0.000	0.000	0.000
482	A	564	ASN	0	-0.016	-0.020	34.965	0.010	0.010	0.000	0.000	0.000	0.000
483	A	565	ASN	0	-0.022	0.016	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	566	THR	0	-0.024	-0.056	39.000	0.004	0.004	0.000	0.000	0.000	0.000
485	A	567	VAL	0	0.056	0.032	38.951	0.003	0.003	0.000	0.000	0.000	0.000
486	A	568	VAL	0	-0.004	-0.016	41.516	0.001	0.001	0.000	0.000	0.000	0.000
487	A	569	ASN	0	-0.095	-0.046	44.116	0.005	0.005	0.000	0.000	0.000	0.000
488	A	570	ASN	0	-0.013	0.003	39.946	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	571	VAL	0	-0.003	-0.005	42.808	0.004	0.004	0.000	0.000	0.000	0.000
490	A	572	ILE	0	0.055	0.027	42.933	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	573	ILE	0	-0.050	-0.008	40.470	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)