FMO DATABASE

FMODB ID: 5NN3Z

Calculation Name: 3IPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IPL

Chain ID: A

ChEMBL ID:

UniProt ID: P63526

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	445
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8218835.529594
FMO2-HF: Nuclear repulsion	8042024.37627
FMO2-HF: Total energy	-176811.153323
FMO2-MP2: Total energy	-177323.503431

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-7.806	0.656	3.002	-4.106	-7.36	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.008

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	3	PHE	0	0.015	-0.001	2.716	-3.245	0.265	0.552	-1.981	-2.082	-0.009
4	A	4	TRP	0	0.016	-0.004	4.055	0.110	0.382	-0.001	-0.016	-0.256	0.000
5	A	5	LEU	0	0.042	0.028	6.737	0.182	0.182	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.009	0.006	7.640	0.303	0.303	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.926	0.974	6.062	0.385	0.385	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.015	-0.008	8.447	0.246	0.246	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.004	-0.005	11.682	0.111	0.111	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.031	-0.014	8.594	0.276	0.276	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.028	-0.007	9.561	0.076	0.076	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.062	-0.048	13.065	0.109	0.109	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.050	0.043	16.076	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.026	-0.019	16.980	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.004	0.017	18.172	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.018	0.002	19.421	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.015	0.020	17.287	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.008	-0.005	18.864	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.001	-0.025	21.593	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.791	-0.876	25.450	-0.156	-0.156	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.037	-0.010	28.421	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.117	-0.057	30.833	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.897	-0.954	27.259	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.024	-0.037	25.294	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.088	-0.047	20.607	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	-0.007	20.232	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.028	-0.021	14.011	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.013	0.007	15.688	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.018	0.014	17.555	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.031	0.024	15.533	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.004	-0.031	11.170	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.058	-0.021	14.819	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.815	-0.889	17.708	-0.340	-0.340	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.039	0.023	15.261	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.015	-0.011	14.328	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.059	-0.022	16.109	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.016	0.016	19.401	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.044	0.015	15.552	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.804	0.900	16.820	0.649	0.649	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.815	0.892	19.153	0.329	0.329	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.016	-0.007	18.043	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.878	0.946	13.306	0.859	0.859	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.043	-0.015	18.691	0.027	0.027	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.011	0.003	22.187	0.042	0.042	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.085	-0.042	20.460	0.041	0.041	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.021	-0.007	20.992	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.036	0.017	16.926	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.772	0.862	16.848	0.198	0.198	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.006	0.005	19.194	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.018	0.005	20.912	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.005	-0.012	19.229	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.018	0.003	23.172	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.011	-0.002	21.802	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.755	-0.844	26.056	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.012	-0.006	25.578	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.008	-0.026	25.434	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.063	0.025	23.469	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.061	0.021	22.645	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.041	-0.017	22.814	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.013	0.002	18.029	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.002	0.000	18.011	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.030	0.012	18.098	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.009	0.011	15.361	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.014	-0.004	12.871	-0.143	-0.143	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.002	0.008	13.374	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.048	-0.018	15.244	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.011	-0.023	10.289	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.011	-0.007	9.614	-0.223	-0.223	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	-0.007	11.539	-0.116	-0.116	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.070	-0.062	7.773	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.030	0.002	11.696	0.115	0.115	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.795	-0.870	14.169	-0.317	-0.317	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.012	-0.014	15.332	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.018	0.004	17.687	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.049	-0.017	18.136	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.010	-0.009	22.173	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.017	-0.008	25.980	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.057	0.021	28.019	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.844	0.926	29.296	0.104	0.104	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.045	0.004	29.835	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.001	-0.028	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.086	0.019	34.783	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.006	0.014	35.020	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.789	-0.849	32.702	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.001	0.013	30.409	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.012	-0.022	30.269	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.033	-0.030	31.769	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.004	-0.004	27.441	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.000	0.022	24.864	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.936	0.949	26.767	0.092	0.092	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.108	-0.058	27.338	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.011	-0.004	21.903	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.895	-0.937	23.304	-0.155	-0.155	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.038	0.000	22.216	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.014	-0.006	24.959	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.035	-0.005	23.610	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.018	-0.006	24.879	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.039	0.030	21.377	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.063	-0.029	25.133	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.014	-0.046	24.980	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.036	0.003	27.941	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.001	-0.016	31.228	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.009	0.006	30.157	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.950	-0.966	33.790	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.012	-0.012	31.375	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.947	0.961	34.545	0.088	0.088	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.005	-0.009	34.765	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.039	0.007	29.095	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.025	0.017	28.322	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.023	-0.020	29.083	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.009	-0.002	27.059	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.006	-0.019	27.644	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.033	-0.021	23.556	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.870	-0.903	27.662	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.862	-0.914	24.900	-0.274	-0.274	0.000	0.000	0.000	0.000
116	A	148	GLU	-1	-0.749	-0.827	11.857	-0.782	-0.782	0.000	0.000	0.000	0.000
117	A	149	SER	0	-0.031	-0.047	8.597	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	150	PRO	0	0.016	0.020	8.255	0.160	0.160	0.000	0.000	0.000	0.000
119	A	151	SER	0	0.026	-0.008	6.637	0.042	0.042	0.000	0.000	0.000	0.000
120	A	152	ASN	0	-0.049	-0.042	9.313	0.146	0.146	0.000	0.000	0.000	0.000
121	A	153	ILE	0	-0.037	-0.010	12.634	0.157	0.157	0.000	0.000	0.000	0.000
122	A	154	LEU	0	-0.031	-0.015	12.331	0.114	0.114	0.000	0.000	0.000	0.000
123	A	155	ASN	0	-0.049	-0.012	11.656	0.074	0.074	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.023	-0.006	9.337	0.131	0.131	0.000	0.000	0.000	0.000
125	A	157	SER	0	0.021	0.003	3.564	-0.534	-0.370	0.000	-0.046	-0.118	0.000
126	A	158	PHE	0	-0.034	0.006	2.278	-0.526	1.120	1.635	-0.753	-2.528	-0.004
127	A	159	ASN	0	0.021	-0.021	3.027	-2.748	-0.851	0.179	-1.063	-1.013	-0.010
128	A	160	LEU	0	-0.008	-0.002	2.742	-0.895	0.049	0.638	-0.241	-1.341	0.001
129	A	161	ASP	-1	-0.804	-0.871	4.838	0.369	0.398	-0.001	-0.006	-0.022	0.000
130	A	162	ASP	-1	-0.823	-0.883	7.460	-0.964	-0.964	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.026	-0.030	9.364	0.033	0.033	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.021	0.026	10.127	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.003	-0.010	11.730	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	166	ILE	0	0.002	0.001	15.493	0.035	0.035	0.000	0.000	0.000	0.000
135	A	167	MET	0	-0.037	0.002	18.802	0.002	0.002	0.000	0.000	0.000	0.000
136	A	168	PHE	0	0.051	0.021	21.767	0.011	0.011	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.018	-0.003	25.309	0.002	0.002	0.000	0.000	0.000	0.000
138	A	170	SER	0	-0.009	-0.021	27.489	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.041	0.015	31.037	0.006	0.006	0.000	0.000	0.000	0.000
140	A	172	THR	0	-0.027	-0.003	33.717	0.003	0.003	0.000	0.000	0.000	0.000
141	A	173	THR	0	-0.040	-0.027	32.518	0.004	0.004	0.000	0.000	0.000	0.000
142	A	174	GLY	0	0.045	0.021	33.681	0.006	0.006	0.000	0.000	0.000	0.000
143	A	175	PRO	0	-0.012	0.008	31.149	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	176	GLN	0	-0.046	-0.025	29.850	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	177	LYS	1	0.859	0.939	26.172	0.034	0.034	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.023	0.021	23.121	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	179	VAL	0	0.002	-0.022	19.324	0.013	0.013	0.000	0.000	0.000	0.000
148	A	180	PRO	0	-0.004	0.012	16.443	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	181	GLN	0	-0.009	-0.011	14.705	0.010	0.010	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.010	-0.011	9.664	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.022	0.013	6.351	0.002	0.002	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.811	0.860	6.664	-0.544	-0.544	0.000	0.000	0.000	0.000
153	A	185	ASN	0	-0.008	0.023	8.336	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	HIS	0	0.054	0.002	10.201	0.057	0.057	0.000	0.000	0.000	0.000
155	A	187	TYR	0	-0.014	-0.005	6.644	0.034	0.034	0.000	0.000	0.000	0.000
156	A	188	ALA	0	-0.010	-0.004	9.097	0.033	0.033	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.021	-0.026	11.852	0.005	0.005	0.000	0.000	0.000	0.000
158	A	190	ALA	0	-0.017	-0.001	11.238	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.012	-0.016	10.606	0.007	0.007	0.000	0.000	0.000	0.000
160	A	192	GLY	0	0.056	0.037	13.460	0.005	0.005	0.000	0.000	0.000	0.000
161	A	193	CYS	0	-0.060	-0.013	16.306	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	194	LYS	1	0.796	0.865	14.422	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.877	-0.937	17.344	0.132	0.132	0.000	0.000	0.000	0.000
164	A	196	SER	0	0.005	-0.005	19.344	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	197	LEU	0	-0.037	-0.003	21.081	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	198	GLY	0	0.034	0.040	20.684	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	199	PHE	0	0.009	-0.007	14.513	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.789	-0.865	18.011	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	201	ARG	1	0.867	0.896	11.830	0.119	0.119	0.000	0.000	0.000	0.000
170	A	202	ASP	-1	-0.900	-0.933	18.001	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	203	THR	0	-0.020	-0.023	20.045	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ASN	0	-0.035	-0.017	21.564	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	205	TRP	0	0.023	-0.008	19.402	0.015	0.015	0.000	0.000	0.000	0.000
174	A	206	LEU	0	0.012	0.005	23.305	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.030	-0.030	22.463	0.013	0.013	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.050	0.015	25.046	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	209	LEU	0	-0.040	-0.013	25.225	0.001	0.001	0.000	0.000	0.000	0.000
178	A	210	PRO	0	0.000	0.001	25.503	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	211	ILE	0	0.035	0.019	20.960	0.002	0.002	0.000	0.000	0.000	0.000
180	A	212	TYR	0	-0.003	0.004	21.262	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	213	HIS	0	0.005	-0.011	23.037	0.022	0.022	0.000	0.000	0.000	0.000
182	A	214	ILE	0	0.065	0.037	16.699	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	215	SER	0	0.005	0.008	19.691	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	216	GLY	0	0.025	0.030	21.887	0.008	0.008	0.000	0.000	0.000	0.000
185	A	217	LEU	0	0.023	0.002	16.008	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	218	SER	0	-0.028	-0.040	15.814	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	219	VAL	0	-0.011	0.009	16.081	0.002	0.002	0.000	0.000	0.000	0.000
188	A	220	LEU	0	0.026	0.012	16.242	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.024	-0.002	11.066	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.865	0.921	11.815	0.067	0.067	0.000	0.000	0.000	0.000
191	A	223	ALA	0	0.002	0.022	13.574	0.010	0.010	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.031	0.011	9.942	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	225	ILE	0	-0.008	0.009	7.809	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	226	GLU	-1	-0.837	-0.906	9.809	0.038	0.038	0.000	0.000	0.000	0.000
195	A	227	GLY	0	-0.035	-0.010	12.599	0.008	0.008	0.000	0.000	0.000	0.000
196	A	228	PHE	0	-0.021	0.006	14.230	0.007	0.007	0.000	0.000	0.000	0.000
197	A	229	THR	0	-0.010	-0.002	17.678	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.050	-0.024	18.767	0.020	0.020	0.000	0.000	0.000	0.000
199	A	231	ARG	1	0.780	0.864	21.639	0.112	0.112	0.000	0.000	0.000	0.000
200	A	232	ILE	0	-0.017	-0.006	23.288	0.010	0.010	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.016	-0.007	25.632	0.008	0.008	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.819	-0.905	28.847	-0.122	-0.122	0.000	0.000	0.000	0.000
203	A	235	LYS	1	0.854	0.914	30.589	0.109	0.109	0.000	0.000	0.000	0.000
204	A	236	PHE	0	0.031	-0.001	32.602	0.002	0.002	0.000	0.000	0.000	0.000
205	A	237	ASN	0	0.036	0.019	34.018	0.007	0.007	0.000	0.000	0.000	0.000
206	A	238	ALA	0	0.024	0.009	36.333	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.887	-0.928	37.722	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	240	GLN	0	-0.004	0.000	36.174	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	241	ILE	0	0.044	0.008	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	LEU	0	-0.029	-0.002	34.050	0.000	0.000	0.000	0.000	0.000	0.000
211	A	243	THR	0	-0.024	-0.018	36.621	0.003	0.003	0.000	0.000	0.000	0.000
212	A	244	MET	0	-0.016	0.004	31.569	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	245	ILE	0	-0.018	-0.010	31.836	0.001	0.001	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.808	0.914	33.492	0.046	0.046	0.000	0.000	0.000	0.000
215	A	247	ASN	0	-0.077	-0.042	35.335	0.005	0.005	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.784	-0.861	30.539	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	249	ARG	1	0.813	0.891	24.647	0.068	0.068	0.000	0.000	0.000	0.000
218	A	250	ILE	0	-0.016	0.009	27.547	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	251	THR	0	-0.002	-0.006	24.440	0.004	0.004	0.000	0.000	0.000	0.000
220	A	252	HIS	0	0.029	0.011	22.288	0.002	0.002	0.000	0.000	0.000	0.000
221	A	253	ILE	0	0.028	0.018	25.544	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	254	SER	0	-0.010	0.014	22.922	0.011	0.011	0.000	0.000	0.000	0.000
223	A	255	LEU	0	-0.027	-0.011	26.021	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	256	VAL	0	0.026	0.021	29.049	0.003	0.003	0.000	0.000	0.000	0.000
225	A	257	PRO	0	0.068	0.025	31.681	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	258	GLN	0	0.003	0.001	34.850	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	259	THR	0	-0.028	-0.026	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	260	LEU	0	0.061	0.036	33.690	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	261	ASN	0	-0.009	-0.007	35.481	0.004	0.004	0.000	0.000	0.000	0.000
230	A	262	TRP	0	-0.023	-0.016	37.362	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	LEU	0	0.005	0.007	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	264	MET	0	-0.022	0.000	38.043	0.002	0.002	0.000	0.000	0.000	0.000
233	A	265	GLN	0	-0.025	-0.022	40.298	0.000	0.000	0.000	0.000	0.000	0.000
234	A	266	GLN	0	-0.001	0.000	40.425	0.000	0.000	0.000	0.000	0.000	0.000
235	A	267	GLY	0	0.037	0.032	42.285	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	268	LEU	0	-0.039	-0.019	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	269	HIS	0	-0.036	-0.040	39.312	0.003	0.003	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.806	-0.861	39.089	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	271	PRO	0	0.003	-0.004	33.755	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	272	TYR	0	-0.035	-0.051	34.027	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	273	ASN	0	-0.028	-0.016	30.861	0.003	0.003	0.000	0.000	0.000	0.000
242	A	274	LEU	0	-0.060	-0.017	29.188	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	275	GLN	0	-0.013	-0.019	24.006	0.011	0.011	0.000	0.000	0.000	0.000
244	A	276	LYS	1	0.796	0.901	24.135	0.010	0.010	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.016	0.004	27.614	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	278	LEU	0	0.001	0.016	22.594	0.006	0.006	0.000	0.000	0.000	0.000
247	A	279	LEU	0	-0.017	-0.010	26.756	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.118	0.055	27.843	0.006	0.006	0.000	0.000	0.000	0.000
249	A	281	GLY	0	-0.036	-0.014	28.888	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.031	-0.017	29.846	0.000	0.000	0.000	0.000	0.000	0.000
251	A	283	LYS	1	0.933	0.964	33.554	0.011	0.011	0.000	0.000	0.000	0.000
252	A	284	LEU	0	0.066	0.047	33.660	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.029	-0.031	36.673	0.002	0.002	0.000	0.000	0.000	0.000
254	A	286	ALA	0	0.137	0.067	39.764	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	287	THR	0	0.013	0.006	41.614	0.000	0.000	0.000	0.000	0.000	0.000
256	A	288	MET	0	-0.040	0.005	37.664	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	289	ILE	0	0.020	0.022	36.399	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.788	-0.904	38.723	0.000	0.000	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.068	-0.038	41.645	0.000	0.000	0.000	0.000	0.000	0.000
260	A	292	ALA	0	0.012	-0.009	36.590	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.008	0.004	36.533	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	GLN	0	-0.038	-0.017	39.254	0.002	0.002	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.075	-0.038	39.942	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	ASN	0	-0.046	-0.025	38.224	0.000	0.000	0.000	0.000	0.000	0.000
265	A	297	LEU	0	-0.013	-0.001	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	298	PRO	0	0.012	0.020	30.361	0.003	0.003	0.000	0.000	0.000	0.000
267	A	299	ILE	0	-0.048	-0.034	30.311	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	300	TYR	0	0.048	0.014	26.553	0.004	0.004	0.000	0.000	0.000	0.000
269	A	301	ASN	0	-0.023	-0.007	28.487	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.035	-0.028	25.029	0.004	0.004	0.000	0.000	0.000	0.000
271	A	303	PHE	0	0.020	0.004	25.992	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.010	0.008	23.229	0.009	0.009	0.000	0.000	0.000	0.000
273	A	305	MET	0	-0.038	0.002	22.813	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	306	THR	0	0.014	-0.002	20.996	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	307	GLU	-1	-0.727	-0.855	19.864	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	308	THR	0	-0.010	0.003	19.049	0.013	0.013	0.000	0.000	0.000	0.000
277	A	309	CYS	0	-0.009	0.005	15.119	0.001	0.001	0.000	0.000	0.000	0.000
278	A	310	SER	0	-0.001	0.018	16.740	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	311	GLN	0	0.045	0.036	19.360	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	312	PHE	0	-0.004	-0.018	20.106	0.004	0.004	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.020	0.008	21.621	0.014	0.014	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.019	-0.012	23.403	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	315	ALA	0	0.014	0.002	25.977	0.008	0.008	0.000	0.000	0.000	0.000
284	A	316	THR	0	-0.019	-0.047	28.087	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	317	PRO	0	0.019	0.006	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	318	GLU	-1	-0.825	-0.901	32.133	0.024	0.024	0.000	0.000	0.000	0.000
287	A	319	MET	0	-0.034	0.013	28.742	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	320	LEU	0	-0.022	-0.014	32.202	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	321	HIS	0	-0.053	-0.039	35.442	0.000	0.000	0.000	0.000	0.000	0.000
290	A	322	ALA	0	-0.036	-0.002	37.143	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	ARG	1	0.780	0.852	36.522	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.014	-0.006	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	325	ASP	-1	-0.892	-0.931	37.692	0.010	0.010	0.000	0.000	0.000	0.000
294	A	326	THR	0	0.003	-0.007	32.543	0.000	0.000	0.000	0.000	0.000	0.000
295	A	327	VAL	0	-0.066	-0.041	29.254	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	328	GLY	0	0.000	0.003	28.601	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	329	MET	0	0.036	0.025	27.118	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	330	PRO	0	-0.019	-0.008	23.418	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	331	SER	0	0.019	0.014	19.198	0.008	0.008	0.000	0.000	0.000	0.000
300	A	332	ALA	0	-0.016	-0.028	19.530	0.006	0.006	0.000	0.000	0.000	0.000
301	A	333	ASN	0	-0.107	-0.053	16.708	0.032	0.032	0.000	0.000	0.000	0.000
302	A	334	VAL	0	-0.059	-0.024	18.139	0.009	0.009	0.000	0.000	0.000	0.000
303	A	335	ASP	-1	-0.820	-0.876	20.340	0.104	0.104	0.000	0.000	0.000	0.000
304	A	336	VAL	0	-0.011	-0.022	23.549	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	337	LYS	1	0.933	0.986	26.258	-0.070	-0.070	0.000	0.000	0.000	0.000
306	A	338	ILE	0	0.037	0.033	29.823	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	339	LYS	1	0.695	0.846	32.760	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	340	ASN	0	-0.016	-0.031	34.520	0.000	0.000	0.000	0.000	0.000	0.000
309	A	341	PRO	0	0.012	0.026	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	342	ASN	0	-0.031	-0.025	39.374	0.001	0.001	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.903	0.943	42.262	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.881	-0.938	43.419	0.022	0.022	0.000	0.000	0.000	0.000
313	A	345	GLY	0	0.024	0.021	39.900	0.001	0.001	0.000	0.000	0.000	0.000
314	A	346	HIS	0	-0.016	-0.007	38.126	0.003	0.003	0.000	0.000	0.000	0.000
315	A	347	GLY	0	0.062	0.020	36.935	0.000	0.000	0.000	0.000	0.000	0.000
316	A	348	GLU	-1	-0.847	-0.896	33.418	0.022	0.022	0.000	0.000	0.000	0.000
317	A	349	LEU	0	0.018	0.014	28.402	0.006	0.006	0.000	0.000	0.000	0.000
318	A	350	MET	0	-0.071	-0.001	27.823	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.012	0.008	21.229	0.004	0.004	0.000	0.000	0.000	0.000
320	A	352	LYS	1	0.871	0.930	21.208	-0.135	-0.135	0.000	0.000	0.000	0.000
321	A	353	GLY	0	0.103	0.046	18.076	0.011	0.011	0.000	0.000	0.000	0.000
322	A	354	ALA	0	-0.016	-0.005	12.390	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	355	ASN	0	-0.002	-0.006	13.577	0.005	0.005	0.000	0.000	0.000	0.000
324	A	356	VAL	0	-0.038	-0.010	15.192	-0.036	-0.036	0.000	0.000	0.000	0.000
325	A	357	MET	0	-0.037	-0.001	16.379	0.001	0.001	0.000	0.000	0.000	0.000
326	A	358	ASN	0	0.033	-0.004	12.912	0.030	0.030	0.000	0.000	0.000	0.000
327	A	359	GLY	0	0.013	0.005	17.197	0.014	0.014	0.000	0.000	0.000	0.000
328	A	360	TYR	0	-0.064	-0.067	20.073	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.008	0.002	19.288	0.005	0.005	0.000	0.000	0.000	0.000
330	A	362	TYR	0	0.032	0.034	22.517	0.002	0.002	0.000	0.000	0.000	0.000
331	A	363	PRO	0	0.000	0.001	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	364	THR	0	0.014	-0.019	27.784	0.003	0.003	0.000	0.000	0.000	0.000
333	A	365	ASP	-1	-0.796	-0.867	28.807	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	366	LEU	0	-0.019	0.005	28.167	0.006	0.006	0.000	0.000	0.000	0.000
335	A	367	THR	0	-0.031	-0.033	28.671	0.004	0.004	0.000	0.000	0.000	0.000
336	A	368	GLY	0	0.011	0.016	30.491	0.006	0.006	0.000	0.000	0.000	0.000
337	A	369	THR	0	-0.022	-0.004	24.834	0.000	0.000	0.000	0.000	0.000	0.000
338	A	370	PHE	0	-0.002	-0.001	20.845	0.004	0.004	0.000	0.000	0.000	0.000
339	A	371	GLU	-1	-0.760	-0.874	26.440	0.039	0.039	0.000	0.000	0.000	0.000
340	A	372	ASN	0	-0.013	-0.015	27.233	0.008	0.008	0.000	0.000	0.000	0.000
341	A	373	GLY	0	0.010	-0.002	23.188	0.013	0.013	0.000	0.000	0.000	0.000
342	A	374	TYR	0	-0.085	-0.066	22.553	0.006	0.006	0.000	0.000	0.000	0.000
343	A	375	PHE	0	0.010	-0.005	22.834	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	376	ASN	0	-0.032	-0.041	24.770	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	377	THR	0	-0.003	-0.012	25.987	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	378	GLY	0	0.043	0.021	28.169	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	379	ASP	-1	-0.827	-0.893	29.785	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	380	ILE	0	-0.018	-0.002	32.642	0.005	0.005	0.000	0.000	0.000	0.000
349	A	381	ALA	0	-0.012	-0.013	32.636	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	382	GLU	-1	-0.783	-0.876	34.648	0.023	0.023	0.000	0.000	0.000	0.000
351	A	383	ILE	0	0.000	-0.013	30.460	0.000	0.000	0.000	0.000	0.000	0.000
352	A	384	ASP	-1	-0.788	-0.869	34.586	0.037	0.037	0.000	0.000	0.000	0.000
353	A	385	HIS	0	-0.038	-0.035	35.763	0.006	0.006	0.000	0.000	0.000	0.000
354	A	386	GLU	-1	-0.928	-0.968	35.901	0.045	0.045	0.000	0.000	0.000	0.000
355	A	387	GLY	0	-0.016	0.005	32.035	0.004	0.004	0.000	0.000	0.000	0.000
356	A	388	TYR	0	-0.050	-0.031	31.027	0.001	0.001	0.000	0.000	0.000	0.000
357	A	389	VAL	0	-0.001	-0.005	28.864	0.000	0.000	0.000	0.000	0.000	0.000
358	A	390	MET	0	-0.029	0.012	31.914	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	391	ILE	0	-0.033	-0.016	30.269	0.002	0.002	0.000	0.000	0.000	0.000
360	A	392	TYR	0	-0.056	-0.058	34.315	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	393	ASP	-1	-0.845	-0.908	36.817	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	394	ARG	1	0.765	0.845	29.614	0.014	0.014	0.000	0.000	0.000	0.000
363	A	395	ARG	1	0.861	0.910	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	396	LYS	1	0.839	0.915	35.594	0.006	0.006	0.000	0.000	0.000	0.000
365	A	397	ASP	-1	-0.839	-0.889	32.447	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	398	LEU	0	-0.045	-0.048	35.750	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	399	ILE	0	-0.026	0.003	38.466	0.002	0.002	0.000	0.000	0.000	0.000
368	A	400	ILE	0	-0.002	0.003	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	401	SER	0	-0.053	-0.051	44.290	0.002	0.002	0.000	0.000	0.000	0.000
370	A	402	GLY	0	0.007	-0.013	47.643	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	403	GLY	0	-0.043	-0.004	47.696	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	404	GLU	-1	-0.851	-0.910	43.611	-0.038	-0.038	0.000	0.000	0.000	0.000
373	A	405	ASN	0	-0.027	-0.017	39.716	0.002	0.002	0.000	0.000	0.000	0.000
374	A	406	ILE	0	-0.044	-0.029	40.915	0.000	0.000	0.000	0.000	0.000	0.000
375	A	407	TYR	0	0.067	0.019	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	PRO	0	-0.002	0.000	37.826	0.001	0.001	0.000	0.000	0.000	0.000
377	A	409	TYR	0	0.041	-0.018	32.949	0.001	0.001	0.000	0.000	0.000	0.000
378	A	410	GLN	0	0.011	0.010	35.656	0.002	0.002	0.000	0.000	0.000	0.000
379	A	411	ILE	0	-0.011	-0.007	37.766	0.002	0.002	0.000	0.000	0.000	0.000
380	A	412	GLU	-1	-0.831	-0.925	37.491	0.007	0.007	0.000	0.000	0.000	0.000
381	A	413	THR	0	-0.024	-0.010	35.057	0.002	0.002	0.000	0.000	0.000	0.000
382	A	414	VAL	0	-0.006	0.006	37.631	0.002	0.002	0.000	0.000	0.000	0.000
383	A	415	ALA	0	-0.005	-0.018	41.146	0.002	0.002	0.000	0.000	0.000	0.000
384	A	416	LYS	1	0.796	0.896	36.257	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	417	GLN	0	-0.010	0.004	38.812	0.000	0.000	0.000	0.000	0.000	0.000
386	A	418	PHE	0	-0.036	-0.009	41.894	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	PRO	0	-0.019	-0.033	45.650	0.002	0.002	0.000	0.000	0.000	0.000
388	A	420	GLY	0	0.067	0.038	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	421	ILE	0	-0.093	-0.012	43.131	0.001	0.001	0.000	0.000	0.000	0.000
390	A	422	SER	0	-0.051	-0.027	42.331	0.002	0.002	0.000	0.000	0.000	0.000
391	A	423	ASP	-1	-0.770	-0.895	38.891	0.024	0.024	0.000	0.000	0.000	0.000
392	A	424	ALA	0	-0.055	-0.042	40.384	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	425	VAL	0	0.044	0.041	39.396	0.000	0.000	0.000	0.000	0.000	0.000
394	A	426	CYS	0	-0.072	-0.021	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	427	VAL	0	0.005	-0.003	41.321	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	428	GLY	0	0.024	0.006	43.782	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	429	HIS	0	0.021	0.004	45.844	0.003	0.003	0.000	0.000	0.000	0.000
398	A	430	PRO	0	0.004	-0.005	49.627	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	431	ASP	-1	-0.836	-0.931	52.197	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	432	ASP	-1	-0.900	-0.943	54.233	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	433	THR	0	-0.042	-0.020	56.447	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	434	TRP	0	-0.095	-0.053	51.618	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	435	GLY	0	0.035	0.033	50.877	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	436	GLN	0	-0.045	-0.033	46.771	0.002	0.002	0.000	0.000	0.000	0.000
405	A	437	VAL	0	-0.021	0.012	48.751	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	438	PRO	0	0.028	0.017	45.032	0.001	0.001	0.000	0.000	0.000	0.000
407	A	439	LYS	1	0.787	0.898	46.437	0.000	0.000	0.000	0.000	0.000	0.000
408	A	440	LEU	0	-0.017	-0.009	43.584	0.000	0.000	0.000	0.000	0.000	0.000
409	A	441	TYR	0	0.002	-0.008	45.204	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	PHE	0	0.005	-0.023	44.676	0.000	0.000	0.000	0.000	0.000	0.000
411	A	443	VAL	0	0.085	0.063	43.859	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	SER	0	-0.040	-0.055	45.531	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	GLU	-1	-0.881	-0.929	48.137	0.027	0.027	0.000	0.000	0.000	0.000
414	A	446	SER	0	-0.002	0.003	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	447	ASP	-1	-0.902	-0.964	52.189	0.014	0.014	0.000	0.000	0.000	0.000
416	A	448	ILE	0	-0.056	-0.013	49.478	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	449	SER	0	0.018	0.011	52.890	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	450	LYS	1	0.953	0.955	53.378	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	451	ALA	0	0.021	0.019	53.560	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	452	GLN	0	-0.002	-0.008	53.280	0.000	0.000	0.000	0.000	0.000	0.000
421	A	453	LEU	0	0.049	0.040	47.104	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	454	ILE	0	0.026	0.012	49.350	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	455	ALA	0	-0.031	-0.006	50.585	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	456	TYR	0	-0.028	-0.013	42.977	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	457	LEU	0	0.054	0.010	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.052	-0.044	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	459	LYS	1	0.873	0.942	47.661	0.001	0.001	0.000	0.000	0.000	0.000
428	A	460	HIS	0	-0.014	0.007	42.254	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	461	LEU	0	-0.013	0.009	41.400	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	462	ALA	0	0.022	0.018	43.956	0.000	0.000	0.000	0.000	0.000	0.000
431	A	463	LYS	1	0.979	0.963	45.931	0.020	0.020	0.000	0.000	0.000	0.000
432	A	464	TYR	0	-0.098	-0.066	43.162	0.002	0.002	0.000	0.000	0.000	0.000
433	A	465	LYS	1	0.919	0.958	39.374	0.029	0.029	0.000	0.000	0.000	0.000
434	A	466	VAL	0	-0.023	0.007	45.033	0.002	0.002	0.000	0.000	0.000	0.000
435	A	467	PRO	0	0.007	0.001	45.791	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	468	LYS	1	0.922	0.960	48.454	0.014	0.014	0.000	0.000	0.000	0.000
437	A	469	HIS	0	0.011	0.021	50.908	0.002	0.002	0.000	0.000	0.000	0.000
438	A	470	PHE	0	0.010	-0.006	48.458	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	GLU	-1	-0.801	-0.874	49.928	0.003	0.003	0.000	0.000	0.000	0.000
440	A	472	LYS	1	0.869	0.956	49.390	-0.017	-0.017	0.000	0.000	0.000	0.000
441	A	473	VAL	0	-0.037	-0.030	47.039	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	474	ASP	-1	-0.879	-0.942	48.102	0.020	0.020	0.000	0.000	0.000	0.000
443	A	475	THR	0	-0.018	-0.016	44.092	0.003	0.003	0.000	0.000	0.000	0.000
444	A	476	LEU	0	-0.041	-0.001	40.468	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	477	PRO	0	-0.010	0.005	41.820	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:1:LEU)