FMO DATABASE

FMODB ID: QL56Y

Calculation Name: 3A3D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A3D

Chain ID: A

ChEMBL ID:

UniProt ID: P45161

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8003682.761971
FMO2-HF: Nuclear repulsion	7830371.282491
FMO2-HF: Total energy	-173311.47948
FMO2-MP2: Total energy	-173820.842433

3D Structure Molmil

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:27:MET)

Summations of interaction energy for fragment #1(A:27:MET)

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.
38.975	46.616	17.167	-10.623	-14.182	-0.111

Interaction energy analysis for fragmet #1(A:27:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.779 / q_NPA : 0.882

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	29	ASN	0	0.038	0.019	3.609	-0.102	1.356	0.025	-0.605	-0.877	0.000
29	A	55	ILE	0	-0.022	-0.012	2.308	0.783	1.032	1.435	-0.313	-1.372	0.001
30	A	56	ILE	0	0.029	0.018	2.617	-10.438	-8.205	1.700	-1.556	-2.376	-0.018
31	A	57	ALA	0	-0.005	-0.013	2.185	-20.284	-18.270	5.518	-3.667	-3.865	-0.033
32	A	58	ASP	-1	-0.889	-0.960	2.670	-29.068	-28.041	0.709	-0.128	-1.608	-0.004
33	A	59	TYR	0	0.031	0.026	4.096	-2.755	-2.626	0.000	0.008	-0.136	0.000
451	A	479	TYR	-1	-0.733	-0.810	1.879	-57.399	-56.868	7.780	-4.362	-3.948	-0.057
4	A	30	VAL	0	0.013	-0.010	5.339	5.494	5.494	0.000	0.000	0.000	0.000
5	A	31	SER	0	0.038	0.029	7.353	3.948	3.948	0.000	0.000	0.000	0.000
6	A	32	ASP	-1	-0.891	-0.937	9.133	-20.739	-20.739	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.003	0.009	9.325	2.235	2.235	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.096	-0.071	11.473	2.050	2.050	0.000	0.000	0.000	0.000
9	A	35	GLN	0	0.019	0.029	13.356	2.349	2.349	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.893	0.951	15.774	17.917	17.917	0.000	0.000	0.000	0.000
11	A	37	LEU	0	-0.055	-0.024	15.044	0.814	0.814	0.000	0.000	0.000	0.000
12	A	38	PRO	0	-0.043	-0.022	18.580	0.243	0.243	0.000	0.000	0.000	0.000
13	A	39	GLU	-1	-0.850	-0.910	20.569	-13.196	-13.196	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.001	0.005	21.199	0.484	0.484	0.000	0.000	0.000	0.000
15	A	41	SER	0	-0.132	-0.067	18.983	-0.220	-0.220	0.000	0.000	0.000	0.000
16	A	42	ASN	0	0.055	0.018	15.289	-1.295	-1.295	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.009	-0.014	12.574	0.580	0.580	0.000	0.000	0.000	0.000
18	A	44	GLY	0	0.045	0.020	11.371	-0.783	-0.783	0.000	0.000	0.000	0.000
19	A	45	VAL	0	-0.068	-0.033	7.874	1.307	1.307	0.000	0.000	0.000	0.000
20	A	46	ILE	0	-0.015	-0.007	5.447	-2.233	-2.233	0.000	0.000	0.000	0.000
21	A	47	ALA	0	0.003	-0.005	5.497	3.532	3.532	0.000	0.000	0.000	0.000
22	A	48	LYS	1	0.820	0.907	5.518	18.821	18.821	0.000	0.000	0.000	0.000
23	A	49	ASN	0	0.012	-0.002	7.688	4.148	4.148	0.000	0.000	0.000	0.000
24	A	50	ILE	0	0.009	-0.024	9.751	0.093	0.093	0.000	0.000	0.000	0.000
25	A	51	ASN	0	0.004	0.011	12.348	0.379	0.379	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.008	-0.015	9.359	-1.731	-1.731	0.000	0.000	0.000	0.000
27	A	53	ASN	0	-0.018	-0.009	10.322	-0.870	-0.870	0.000	0.000	0.000	0.000
28	A	54	GLN	0	0.040	0.037	6.061	-3.148	-3.148	0.000	0.000	0.000	0.000
34	A	60	ASN	0	0.023	0.001	7.182	2.508	2.508	0.000	0.000	0.000	0.000
35	A	61	GLY	0	0.078	0.048	7.867	2.019	2.019	0.000	0.000	0.000	0.000
36	A	62	SER	0	-0.028	-0.028	8.965	1.846	1.846	0.000	0.000	0.000	0.000
37	A	63	THR	0	0.017	0.013	11.354	1.118	1.118	0.000	0.000	0.000	0.000
38	A	64	PHE	0	-0.037	-0.016	14.040	-0.196	-0.196	0.000	0.000	0.000	0.000
39	A	65	MET	0	-0.023	0.001	15.450	-0.323	-0.323	0.000	0.000	0.000	0.000
40	A	66	LEU	0	0.037	0.022	18.515	0.373	0.373	0.000	0.000	0.000	0.000
41	A	67	PRO	0	0.041	0.038	19.283	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	68	ALA	0	0.059	0.043	20.334	-0.216	-0.216	0.000	0.000	0.000	0.000
43	A	69	SER	0	-0.010	-0.010	23.330	0.088	0.088	0.000	0.000	0.000	0.000
44	A	70	THR	0	-0.020	-0.019	18.254	0.029	0.029	0.000	0.000	0.000	0.000
45	A	71	GLN	0	-0.034	-0.015	21.165	-0.636	-0.636	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.783	0.874	23.011	10.715	10.715	0.000	0.000	0.000	0.000
47	A	73	VAL	0	0.013	0.010	19.114	0.324	0.324	0.000	0.000	0.000	0.000
48	A	74	PHE	0	-0.005	-0.009	18.789	0.084	0.084	0.000	0.000	0.000	0.000
49	A	75	THR	0	-0.017	-0.016	23.300	0.259	0.259	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.019	0.010	25.076	0.356	0.356	0.000	0.000	0.000	0.000
51	A	77	VAL	0	0.014	0.012	22.021	0.277	0.277	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.004	-0.006	25.438	0.284	0.284	0.000	0.000	0.000	0.000
53	A	79	ALA	0	0.040	0.016	27.708	0.333	0.333	0.000	0.000	0.000	0.000
54	A	80	LYS	1	0.813	0.875	27.927	10.060	10.060	0.000	0.000	0.000	0.000
55	A	81	LEU	0	-0.054	-0.022	25.544	0.177	0.177	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.034	-0.017	30.071	0.210	0.210	0.000	0.000	0.000	0.000
57	A	83	LEU	0	-0.085	-0.027	33.038	0.241	0.241	0.000	0.000	0.000	0.000
58	A	84	GLY	0	0.056	0.033	33.317	0.201	0.201	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.844	-0.928	33.035	-9.077	-9.077	0.000	0.000	0.000	0.000
60	A	86	GLN	0	-0.006	-0.013	35.582	0.083	0.083	0.000	0.000	0.000	0.000
61	A	87	PHE	0	-0.020	0.010	36.854	0.166	0.166	0.000	0.000	0.000	0.000
62	A	88	GLN	0	-0.030	-0.031	38.686	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	89	PHE	0	-0.010	-0.001	36.956	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	GLU	-1	-0.805	-0.885	42.176	-6.372	-6.372	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.026	-0.002	45.960	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.003	0.000	48.667	0.054	0.054	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.013	0.006	52.140	0.021	0.021	0.000	0.000	0.000	0.000
68	A	94	LEU	0	0.030	0.007	53.444	0.010	0.010	0.000	0.000	0.000	0.000
69	A	95	SER	0	0.002	-0.019	57.763	0.068	0.068	0.000	0.000	0.000	0.000
70	A	96	ASN	0	-0.023	-0.031	60.459	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.030	0.039	63.623	0.072	0.072	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.903	0.945	65.712	4.302	4.302	0.000	0.000	0.000	0.000
73	A	99	ILE	0	0.018	0.016	64.661	0.006	0.006	0.000	0.000	0.000	0.000
74	A	100	GLN	0	0.024	0.015	68.816	0.061	0.061	0.000	0.000	0.000	0.000
75	A	101	ASN	0	0.008	0.001	72.621	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	102	GLY	0	0.068	0.028	71.108	0.024	0.024	0.000	0.000	0.000	0.000
77	A	103	ASN	0	-0.022	-0.003	70.002	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	104	LEU	0	0.041	0.020	62.955	0.003	0.003	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.883	-0.950	67.476	-4.377	-4.377	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.033	0.003	66.401	0.009	0.009	0.000	0.000	0.000	0.000
81	A	107	ASN	0	0.001	0.008	62.000	0.055	0.055	0.000	0.000	0.000	0.000
82	A	108	LEU	0	0.011	0.037	58.747	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	109	ILE	0	-0.018	-0.004	55.163	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	110	VAL	0	0.002	-0.008	52.427	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	111	SER	0	-0.011	0.011	49.917	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	112	PHE	0	0.022	-0.005	46.759	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	113	THR	0	-0.011	-0.042	43.686	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.059	0.029	41.278	-0.164	-0.164	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.869	-0.959	40.371	-7.384	-7.384	0.000	0.000	0.000	0.000
90	A	116	PRO	0	-0.052	-0.018	37.103	0.065	0.065	0.000	0.000	0.000	0.000
91	A	117	ASP	-1	-0.907	-0.956	39.388	-7.811	-7.811	0.000	0.000	0.000	0.000
92	A	118	LEU	0	-0.035	0.015	41.035	0.147	0.147	0.000	0.000	0.000	0.000
93	A	119	THR	0	0.008	-0.022	44.706	0.080	0.080	0.000	0.000	0.000	0.000
94	A	120	ARG	1	0.887	0.910	46.859	5.980	5.980	0.000	0.000	0.000	0.000
95	A	121	GLY	0	-0.002	-0.002	50.052	0.140	0.140	0.000	0.000	0.000	0.000
96	A	122	GLN	0	0.077	0.066	45.131	0.097	0.097	0.000	0.000	0.000	0.000
97	A	123	LEU	0	0.043	0.029	50.581	0.088	0.088	0.000	0.000	0.000	0.000
98	A	124	TYR	0	-0.006	-0.016	52.172	0.139	0.139	0.000	0.000	0.000	0.000
99	A	125	SER	0	-0.012	-0.024	53.410	0.129	0.129	0.000	0.000	0.000	0.000
100	A	126	LEU	0	-0.005	0.008	51.708	0.077	0.077	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.021	-0.015	54.963	0.097	0.097	0.000	0.000	0.000	0.000
102	A	128	ALA	0	-0.015	-0.017	57.872	0.112	0.112	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.860	-0.912	57.637	-5.218	-5.218	0.000	0.000	0.000	0.000
104	A	130	LEU	0	0.012	-0.004	59.732	0.077	0.077	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.921	0.964	62.068	4.851	4.851	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.831	0.916	59.534	5.325	5.325	0.000	0.000	0.000	0.000
107	A	133	GLN	0	-0.045	-0.023	60.126	0.091	0.091	0.000	0.000	0.000	0.000
108	A	134	GLY	0	0.037	0.019	65.329	0.056	0.056	0.000	0.000	0.000	0.000
109	A	135	ILE	0	-0.082	-0.032	63.762	0.068	0.068	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.907	0.945	66.540	4.254	4.254	0.000	0.000	0.000	0.000
111	A	137	LYS	1	0.825	0.914	68.692	4.349	4.349	0.000	0.000	0.000	0.000
112	A	138	ILE	0	-0.015	-0.001	62.837	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	139	ASN	0	-0.046	-0.039	67.081	0.035	0.035	0.000	0.000	0.000	0.000
114	A	140	GLY	0	0.002	0.021	66.486	0.045	0.045	0.000	0.000	0.000	0.000
115	A	141	ASP	-1	-0.801	-0.897	63.007	-4.787	-4.787	0.000	0.000	0.000	0.000
116	A	142	LEU	0	-0.041	-0.016	57.489	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	143	VAL	0	-0.039	-0.023	56.352	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.013	0.000	51.889	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.797	-0.881	50.326	-6.023	-6.023	0.000	0.000	0.000	0.000
120	A	146	THR	0	0.016	0.000	47.125	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.041	-0.043	46.195	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	148	VAL	0	0.019	0.016	42.866	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	149	PHE	0	-0.046	-0.023	39.148	-0.216	-0.216	0.000	0.000	0.000	0.000
124	A	150	SER	0	-0.005	-0.021	41.366	0.141	0.141	0.000	0.000	0.000	0.000
125	A	151	SER	0	-0.018	-0.021	40.325	-0.195	-0.195	0.000	0.000	0.000	0.000
126	A	152	HIS	0	0.035	0.022	39.575	0.087	0.087	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.781	-0.881	39.526	-7.345	-7.345	0.000	0.000	0.000	0.000
128	A	154	ARG	1	0.906	0.942	37.103	7.272	7.272	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.047	0.038	33.372	0.062	0.062	0.000	0.000	0.000	0.000
130	A	156	LEU	0	-0.012	-0.015	33.271	0.074	0.074	0.000	0.000	0.000	0.000
131	A	157	GLY	0	0.056	0.043	31.501	-0.301	-0.301	0.000	0.000	0.000	0.000
132	A	158	TRP	0	-0.035	-0.027	31.358	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	159	ILE	0	-0.006	0.002	31.124	0.118	0.118	0.000	0.000	0.000	0.000
134	A	160	TRP	0	0.064	0.014	34.941	0.109	0.109	0.000	0.000	0.000	0.000
135	A	161	ASN	0	0.039	0.022	36.306	0.137	0.137	0.000	0.000	0.000	0.000
136	A	162	ASP	-1	-0.854	-0.932	34.078	-8.715	-8.715	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.086	-0.031	36.989	0.008	0.008	0.000	0.000	0.000	0.000
138	A	164	THR	0	0.017	0.021	39.273	0.135	0.135	0.000	0.000	0.000	0.000
139	A	165	MET	0	0.029	0.023	37.971	0.053	0.053	0.000	0.000	0.000	0.000
140	A	166	CYS	0	-0.030	0.006	39.012	-0.164	-0.164	0.000	0.000	0.000	0.000
141	A	167	PHE	0	0.045	0.015	32.693	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	168	ASN	0	-0.017	-0.014	34.884	-0.341	-0.341	0.000	0.000	0.000	0.000
143	A	169	SER	0	0.013	0.001	36.440	0.191	0.191	0.000	0.000	0.000	0.000
144	A	170	PRO	0	0.008	0.022	38.259	-0.216	-0.216	0.000	0.000	0.000	0.000
145	A	171	PRO	0	-0.018	0.007	35.774	0.143	0.143	0.000	0.000	0.000	0.000
146	A	172	ALA	0	0.010	0.004	38.645	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	173	ALA	0	0.008	0.013	41.971	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	174	ALA	0	0.020	0.008	43.930	0.041	0.041	0.000	0.000	0.000	0.000
149	A	175	ASN	0	0.012	-0.004	40.192	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	176	ILE	0	0.028	0.017	44.421	0.087	0.087	0.000	0.000	0.000	0.000
151	A	177	ASP	-1	-0.839	-0.918	44.874	-6.511	-6.511	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.046	-0.031	39.675	-0.208	-0.208	0.000	0.000	0.000	0.000
153	A	179	ASN	0	-0.007	-0.012	41.088	0.014	0.014	0.000	0.000	0.000	0.000
154	A	181	PHE	0	-0.035	-0.008	43.872	0.137	0.137	0.000	0.000	0.000	0.000
155	A	182	TYR	0	0.005	0.002	45.986	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	183	ALA	0	-0.023	-0.020	47.849	0.164	0.164	0.000	0.000	0.000	0.000
157	A	184	GLU	-1	-0.893	-0.942	49.118	-6.089	-6.089	0.000	0.000	0.000	0.000
158	A	185	LEU	0	0.002	0.010	49.676	0.127	0.127	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.803	-0.909	52.182	-5.643	-5.643	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.080	0.024	52.201	0.090	0.090	0.000	0.000	0.000	0.000
161	A	188	ASN	0	0.002	0.018	54.340	0.010	0.010	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.844	0.928	56.008	5.496	5.496	0.000	0.000	0.000	0.000
163	A	190	ASN	0	0.051	0.013	57.672	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	191	PRO	0	0.012	-0.011	56.718	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	192	GLY	0	0.015	0.019	58.329	0.097	0.097	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.962	-0.973	59.737	-4.995	-4.995	0.000	0.000	0.000	0.000
167	A	194	ILE	0	-0.003	-0.005	58.475	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	195	VAL	0	-0.032	-0.021	53.181	0.019	0.019	0.000	0.000	0.000	0.000
169	A	196	LYS	1	0.847	0.930	56.641	5.348	5.348	0.000	0.000	0.000	0.000
170	A	197	ILE	0	0.019	0.012	53.930	-0.091	-0.091	0.000	0.000	0.000	0.000
171	A	198	ASN	0	-0.033	-0.023	54.709	0.235	0.235	0.000	0.000	0.000	0.000
172	A	199	VAL	0	0.042	0.006	53.177	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.010	0.008	51.869	0.117	0.117	0.000	0.000	0.000	0.000
174	A	201	ALA	0	0.076	0.037	55.032	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	202	GLN	0	0.044	0.025	52.229	0.144	0.144	0.000	0.000	0.000	0.000
176	A	203	PHE	0	0.031	0.012	49.192	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	204	PRO	0	-0.074	-0.017	52.706	0.082	0.082	0.000	0.000	0.000	0.000
178	A	205	ILE	0	0.019	0.017	50.381	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	206	GLN	0	0.001	0.007	53.687	0.106	0.106	0.000	0.000	0.000	0.000
180	A	207	VAL	0	0.038	0.024	51.205	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	208	PHE	0	-0.008	-0.009	53.772	0.129	0.129	0.000	0.000	0.000	0.000
182	A	209	GLY	0	0.040	0.021	54.599	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	210	GLN	0	-0.054	-0.033	56.385	0.137	0.137	0.000	0.000	0.000	0.000
184	A	211	VAL	0	0.009	0.028	51.911	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	212	TYR	0	-0.045	-0.048	54.609	0.090	0.090	0.000	0.000	0.000	0.000
186	A	213	VAL	0	-0.021	-0.009	54.026	-0.148	-0.148	0.000	0.000	0.000	0.000
187	A	214	ALA	0	0.051	0.027	52.217	0.109	0.109	0.000	0.000	0.000	0.000
188	A	215	ASP	-1	-0.816	-0.918	54.186	-5.737	-5.737	0.000	0.000	0.000	0.000
189	A	216	SER	0	-0.039	-0.040	51.736	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.053	-0.025	51.068	-0.192	-0.192	0.000	0.000	0.000	0.000
191	A	218	GLU	-1	-0.799	-0.888	51.598	-5.889	-5.889	0.000	0.000	0.000	0.000
192	A	219	ALA	0	-0.005	-0.020	49.111	-0.116	-0.116	0.000	0.000	0.000	0.000
193	A	220	PRO	0	-0.073	-0.039	45.984	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	221	TYR	0	-0.023	-0.005	45.537	-0.184	-0.184	0.000	0.000	0.000	0.000
195	A	222	CYS	0	-0.094	-0.012	47.829	0.186	0.186	0.000	0.000	0.000	0.000
196	A	223	GLN	0	0.041	0.025	42.573	-0.206	-0.206	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.031	-0.010	45.666	0.178	0.178	0.000	0.000	0.000	0.000
198	A	225	ASP	-1	-0.900	-0.934	45.646	-6.884	-6.884	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.037	-0.040	44.927	0.152	0.152	0.000	0.000	0.000	0.000
200	A	227	VAL	0	-0.027	-0.007	46.394	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	228	VAL	0	-0.012	-0.011	45.765	0.092	0.092	0.000	0.000	0.000	0.000
202	A	229	HIS	0	-0.025	-0.021	48.946	0.117	0.117	0.000	0.000	0.000	0.000
203	A	230	ASP	-1	-0.868	-0.932	51.932	-5.833	-5.833	0.000	0.000	0.000	0.000
204	A	231	ASN	0	-0.080	-0.061	52.917	0.005	0.005	0.000	0.000	0.000	0.000
205	A	232	ASN	0	0.003	0.006	49.355	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	233	ARG	1	0.905	0.963	51.468	5.565	5.565	0.000	0.000	0.000	0.000
207	A	234	TYR	0	-0.023	-0.040	46.379	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	235	GLN	0	0.032	0.020	51.184	0.026	0.026	0.000	0.000	0.000	0.000
209	A	236	VAL	0	-0.004	-0.004	49.343	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	237	LYS	1	0.926	0.942	50.482	6.180	6.180	0.000	0.000	0.000	0.000
211	A	238	GLY	0	0.065	0.044	50.301	-0.124	-0.124	0.000	0.000	0.000	0.000
212	A	240	LEU	0	-0.005	-0.001	48.558	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	241	ALA	0	0.059	0.043	49.172	0.138	0.138	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.883	0.957	50.925	5.481	5.481	0.000	0.000	0.000	0.000
215	A	243	GLN	0	-0.070	-0.033	47.942	-0.205	-0.205	0.000	0.000	0.000	0.000
216	A	244	TYR	0	0.014	-0.006	50.656	0.147	0.147	0.000	0.000	0.000	0.000
217	A	245	LYS	1	0.920	0.948	45.588	6.835	6.835	0.000	0.000	0.000	0.000
218	A	246	PRO	0	0.031	0.025	50.762	0.002	0.002	0.000	0.000	0.000	0.000
219	A	247	PHE	0	0.012	0.015	44.848	-0.154	-0.154	0.000	0.000	0.000	0.000
220	A	248	GLY	0	0.009	0.005	46.623	0.089	0.089	0.000	0.000	0.000	0.000
221	A	249	LEU	0	-0.022	-0.008	45.479	-0.139	-0.139	0.000	0.000	0.000	0.000
222	A	250	SER	0	0.006	-0.014	42.023	0.075	0.075	0.000	0.000	0.000	0.000
223	A	251	PHE	0	0.018	0.003	42.409	-0.151	-0.151	0.000	0.000	0.000	0.000
224	A	252	ALA	0	0.016	0.030	41.015	0.045	0.045	0.000	0.000	0.000	0.000
225	A	253	VAL	0	-0.004	0.002	43.122	0.136	0.136	0.000	0.000	0.000	0.000
226	A	254	GLN	0	-0.066	-0.052	42.639	-0.155	-0.155	0.000	0.000	0.000	0.000
227	A	255	ASN	0	-0.014	-0.003	46.210	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	256	THR	0	0.071	0.026	44.265	0.074	0.074	0.000	0.000	0.000	0.000
229	A	257	ASP	-1	-0.809	-0.903	47.674	-6.251	-6.251	0.000	0.000	0.000	0.000
230	A	258	ALA	0	0.007	-0.001	50.530	0.120	0.120	0.000	0.000	0.000	0.000
231	A	259	TYR	0	0.004	0.003	48.049	0.149	0.149	0.000	0.000	0.000	0.000
232	A	260	ALA	0	0.023	0.005	49.763	0.080	0.080	0.000	0.000	0.000	0.000
233	A	261	ALA	0	0.048	0.022	51.680	0.092	0.092	0.000	0.000	0.000	0.000
234	A	262	ALA	0	-0.010	0.011	54.910	0.126	0.126	0.000	0.000	0.000	0.000
235	A	263	ILE	0	-0.057	-0.029	51.513	0.093	0.093	0.000	0.000	0.000	0.000
236	A	264	ILE	0	0.046	0.018	53.540	0.084	0.084	0.000	0.000	0.000	0.000
237	A	265	GLN	0	-0.007	-0.021	56.634	0.163	0.163	0.000	0.000	0.000	0.000
238	A	266	ARG	1	0.846	0.925	57.113	5.513	5.513	0.000	0.000	0.000	0.000
239	A	267	GLN	0	-0.049	-0.029	53.537	0.051	0.051	0.000	0.000	0.000	0.000
240	A	268	LEU	0	0.050	0.026	58.981	0.048	0.048	0.000	0.000	0.000	0.000
241	A	269	ARG	1	0.991	1.001	61.777	4.832	4.832	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.905	0.960	59.315	5.248	5.248	0.000	0.000	0.000	0.000
243	A	271	LEU	0	-0.033	-0.003	59.547	0.040	0.040	0.000	0.000	0.000	0.000
244	A	272	GLY	0	-0.013	-0.008	63.657	0.063	0.063	0.000	0.000	0.000	0.000
245	A	273	ILE	0	-0.067	-0.028	62.735	0.051	0.051	0.000	0.000	0.000	0.000
246	A	274	GLU	-1	-0.830	-0.897	66.051	-4.400	-4.400	0.000	0.000	0.000	0.000
247	A	275	PHE	0	-0.007	-0.016	62.923	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	276	ASN	0	-0.067	-0.048	66.795	0.001	0.001	0.000	0.000	0.000	0.000
249	A	277	GLY	0	0.046	0.041	65.590	0.043	0.043	0.000	0.000	0.000	0.000
250	A	278	LYS	1	0.844	0.905	63.127	4.677	4.677	0.000	0.000	0.000	0.000
251	A	279	VAL	0	0.028	0.007	56.915	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	280	LEU	0	-0.035	-0.015	58.753	0.016	0.016	0.000	0.000	0.000	0.000
253	A	281	LEU	0	0.036	0.003	52.978	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	282	PRO	0	-0.009	-0.008	54.590	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	283	GLN	0	-0.022	-0.006	50.049	-0.089	-0.089	0.000	0.000	0.000	0.000
256	A	284	LYS	1	0.899	0.949	51.039	5.363	5.363	0.000	0.000	0.000	0.000
257	A	285	PRO	0	0.003	-0.002	49.524	0.040	0.040	0.000	0.000	0.000	0.000
258	A	286	GLN	0	-0.023	-0.001	52.017	0.117	0.117	0.000	0.000	0.000	0.000
259	A	287	GLN	0	0.036	0.018	53.806	0.030	0.030	0.000	0.000	0.000	0.000
260	A	288	GLY	0	0.039	0.020	56.627	0.082	0.082	0.000	0.000	0.000	0.000
261	A	289	GLN	0	-0.033	0.000	57.928	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	290	LEU	0	-0.016	-0.021	53.484	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	291	LEU	0	-0.010	0.002	57.257	0.045	0.045	0.000	0.000	0.000	0.000
264	A	292	ALA	0	0.030	0.016	55.920	0.023	0.023	0.000	0.000	0.000	0.000
265	A	293	LYS	1	0.849	0.900	48.525	6.207	6.207	0.000	0.000	0.000	0.000
266	A	294	HIS	0	-0.009	0.012	45.649	0.142	0.142	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.012	-0.002	45.282	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	296	SER	0	0.001	0.006	40.503	0.014	0.014	0.000	0.000	0.000	0.000
269	A	297	LYS	1	0.895	0.951	39.477	7.608	7.608	0.000	0.000	0.000	0.000
270	A	298	PRO	0	0.066	0.047	38.300	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	299	LEU	0	0.023	0.015	31.958	-0.190	-0.190	0.000	0.000	0.000	0.000
272	A	300	PRO	0	0.008	0.002	32.666	-0.259	-0.259	0.000	0.000	0.000	0.000
273	A	301	ASP	-1	-0.855	-0.929	32.847	-8.431	-8.431	0.000	0.000	0.000	0.000
274	A	302	LEU	0	-0.046	-0.012	34.397	-0.179	-0.179	0.000	0.000	0.000	0.000
275	A	303	LEU	0	0.032	0.011	28.922	-0.251	-0.251	0.000	0.000	0.000	0.000
276	A	304	LYS	1	1.002	1.006	29.477	8.906	8.906	0.000	0.000	0.000	0.000
277	A	305	LYS	1	0.843	0.929	30.410	7.920	7.920	0.000	0.000	0.000	0.000
278	A	306	MET	0	-0.023	-0.003	27.210	-0.105	-0.105	0.000	0.000	0.000	0.000
279	A	307	MET	0	-0.030	-0.006	22.567	-0.301	-0.301	0.000	0.000	0.000	0.000
280	A	308	LYS	1	0.786	0.876	26.486	10.931	10.931	0.000	0.000	0.000	0.000
281	A	309	LYS	1	0.948	0.945	28.340	8.960	8.960	0.000	0.000	0.000	0.000
282	A	310	SER	0	-0.005	0.012	27.318	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	311	ASP	-1	-0.805	-0.897	28.840	-8.648	-8.648	0.000	0.000	0.000	0.000
284	A	312	ASN	0	0.050	0.005	30.328	-0.549	-0.549	0.000	0.000	0.000	0.000
285	A	313	GLN	0	-0.007	-0.005	32.292	-0.159	-0.159	0.000	0.000	0.000	0.000
286	A	314	ILE	0	0.001	0.001	32.842	0.105	0.105	0.000	0.000	0.000	0.000
287	A	315	ALA	0	-0.019	-0.004	29.481	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	316	ASP	-1	-0.711	-0.856	31.429	-9.469	-9.469	0.000	0.000	0.000	0.000
289	A	317	SER	0	0.003	0.000	33.438	0.202	0.202	0.000	0.000	0.000	0.000
290	A	318	LEU	0	-0.012	-0.008	31.917	0.101	0.101	0.000	0.000	0.000	0.000
291	A	319	PHE	0	-0.056	-0.011	28.425	0.043	0.043	0.000	0.000	0.000	0.000
292	A	320	ARG	1	0.788	0.885	32.463	7.732	7.732	0.000	0.000	0.000	0.000
293	A	321	ALA	0	0.051	0.031	35.984	0.154	0.154	0.000	0.000	0.000	0.000
294	A	322	VAL	0	0.016	0.012	31.089	0.126	0.126	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.008	-0.005	34.283	0.097	0.097	0.000	0.000	0.000	0.000
296	A	324	PHE	0	-0.030	0.001	35.551	0.118	0.118	0.000	0.000	0.000	0.000
297	A	325	ASN	0	-0.017	-0.022	37.437	0.275	0.275	0.000	0.000	0.000	0.000
298	A	326	TYR	0	-0.035	-0.008	31.355	0.060	0.060	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.066	-0.065	32.349	0.084	0.084	0.000	0.000	0.000	0.000
300	A	328	LYS	1	0.871	0.942	38.536	7.484	7.484	0.000	0.000	0.000	0.000
301	A	329	ARG	1	0.988	0.999	39.765	7.364	7.364	0.000	0.000	0.000	0.000
302	A	330	PRO	0	0.034	0.016	41.391	-0.169	-0.169	0.000	0.000	0.000	0.000
303	A	331	ALA	0	-0.020	0.013	37.734	-0.058	-0.058	0.000	0.000	0.000	0.000
304	A	332	SER	0	0.047	0.029	37.815	0.001	0.001	0.000	0.000	0.000	0.000
305	A	333	PHE	0	0.034	0.001	32.852	-0.173	-0.173	0.000	0.000	0.000	0.000
306	A	334	GLN	0	0.033	0.025	33.065	-0.144	-0.144	0.000	0.000	0.000	0.000
307	A	335	LEU	0	0.019	0.008	33.256	-0.168	-0.168	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.067	0.037	32.601	-0.084	-0.084	0.000	0.000	0.000	0.000
309	A	337	THR	0	-0.065	-0.051	27.970	-0.148	-0.148	0.000	0.000	0.000	0.000
310	A	338	LEU	0	0.000	-0.008	28.734	-0.299	-0.299	0.000	0.000	0.000	0.000
311	A	339	ALA	0	-0.010	0.021	30.615	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.018	0.005	25.419	-0.186	-0.186	0.000	0.000	0.000	0.000
313	A	341	LYS	1	0.937	0.976	24.246	10.780	10.780	0.000	0.000	0.000	0.000
314	A	342	SER	0	0.018	0.029	25.729	-0.241	-0.241	0.000	0.000	0.000	0.000
315	A	343	ILE	0	-0.015	-0.004	27.221	-0.082	-0.082	0.000	0.000	0.000	0.000
316	A	344	LEU	0	0.015	0.000	22.357	-0.191	-0.191	0.000	0.000	0.000	0.000
317	A	345	GLN	0	-0.034	-0.006	22.861	-0.597	-0.597	0.000	0.000	0.000	0.000
318	A	346	LYS	1	0.912	0.948	23.943	8.906	8.906	0.000	0.000	0.000	0.000
319	A	347	GLN	0	-0.005	0.030	23.041	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	348	GLY	0	0.005	0.011	20.406	-0.430	-0.430	0.000	0.000	0.000	0.000
321	A	349	ILE	0	-0.008	0.005	17.893	-0.565	-0.565	0.000	0.000	0.000	0.000
322	A	350	ARG	1	0.852	0.910	16.932	13.347	13.347	0.000	0.000	0.000	0.000
323	A	351	PHE	0	0.069	0.030	17.592	-0.563	-0.563	0.000	0.000	0.000	0.000
324	A	352	GLY	0	0.024	0.033	19.863	-0.268	-0.268	0.000	0.000	0.000	0.000
325	A	353	ASN	0	-0.014	-0.020	20.856	0.587	0.587	0.000	0.000	0.000	0.000
326	A	354	SER	0	-0.002	-0.008	19.458	-0.115	-0.115	0.000	0.000	0.000	0.000
327	A	355	ILE	0	-0.062	-0.020	21.627	0.532	0.532	0.000	0.000	0.000	0.000
328	A	356	LEU	0	0.008	-0.001	21.896	-0.308	-0.308	0.000	0.000	0.000	0.000
329	A	357	ALA	0	0.023	0.015	25.831	0.334	0.334	0.000	0.000	0.000	0.000
330	A	358	ASP	-1	-0.754	-0.858	28.064	-9.937	-9.937	0.000	0.000	0.000	0.000
331	A	359	GLY	0	0.051	0.032	27.643	-0.386	-0.386	0.000	0.000	0.000	0.000
332	A	360	SER	0	-0.061	-0.060	27.442	-0.409	-0.409	0.000	0.000	0.000	0.000
333	A	361	GLY	0	0.016	-0.010	25.510	-0.328	-0.328	0.000	0.000	0.000	0.000
334	A	362	LEU	0	-0.035	-0.016	26.267	-0.284	-0.284	0.000	0.000	0.000	0.000
335	A	363	SER	0	-0.083	-0.057	28.470	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	364	ARG	1	0.871	0.915	26.499	10.331	10.331	0.000	0.000	0.000	0.000
337	A	365	HIS	0	0.050	0.021	26.981	-0.346	-0.346	0.000	0.000	0.000	0.000
338	A	366	ASN	0	-0.065	-0.027	23.795	-0.085	-0.085	0.000	0.000	0.000	0.000
339	A	367	LEU	0	0.010	0.007	21.276	-0.356	-0.356	0.000	0.000	0.000	0.000
340	A	368	VAL	0	0.023	-0.003	17.421	0.171	0.171	0.000	0.000	0.000	0.000
341	A	369	ALA	0	0.038	0.037	13.301	-0.310	-0.310	0.000	0.000	0.000	0.000
342	A	370	PRO	0	0.020	0.014	10.641	0.300	0.300	0.000	0.000	0.000	0.000
343	A	371	LYS	1	0.969	0.973	9.650	20.457	20.457	0.000	0.000	0.000	0.000
344	A	372	THR	0	-0.042	-0.015	11.132	0.471	0.471	0.000	0.000	0.000	0.000
345	A	373	MET	0	-0.008	0.016	14.730	0.674	0.674	0.000	0.000	0.000	0.000
346	A	374	LEU	0	0.014	0.011	8.417	0.587	0.587	0.000	0.000	0.000	0.000
347	A	375	SER	0	-0.015	-0.017	12.637	0.675	0.675	0.000	0.000	0.000	0.000
348	A	376	VAL	0	0.017	-0.001	14.205	0.731	0.731	0.000	0.000	0.000	0.000
349	A	377	LEU	0	-0.029	0.001	13.904	0.726	0.726	0.000	0.000	0.000	0.000
350	A	378	GLU	-1	-0.804	-0.897	10.498	-21.313	-21.313	0.000	0.000	0.000	0.000
351	A	379	TYR	0	-0.045	-0.036	15.159	0.637	0.637	0.000	0.000	0.000	0.000
352	A	380	ILE	0	0.006	-0.009	18.599	0.592	0.592	0.000	0.000	0.000	0.000
353	A	381	ALA	0	-0.014	-0.016	16.807	0.478	0.478	0.000	0.000	0.000	0.000
354	A	382	LYS	1	0.913	0.970	18.011	14.086	14.086	0.000	0.000	0.000	0.000
355	A	383	ASN	0	-0.029	-0.020	19.804	0.943	0.943	0.000	0.000	0.000	0.000
356	A	384	GLU	-1	-0.712	-0.846	22.765	-10.998	-10.998	0.000	0.000	0.000	0.000
357	A	385	ASP	-1	-0.862	-0.930	24.517	-10.745	-10.745	0.000	0.000	0.000	0.000
358	A	386	LYS	1	0.828	0.903	25.447	11.281	11.281	0.000	0.000	0.000	0.000
359	A	387	LEU	0	-0.029	-0.008	23.351	0.213	0.213	0.000	0.000	0.000	0.000
360	A	388	HIS	1	0.835	0.922	27.261	10.426	10.426	0.000	0.000	0.000	0.000
361	A	389	LEU	0	0.037	0.020	24.323	0.153	0.153	0.000	0.000	0.000	0.000
362	A	390	MET	0	-0.041	0.003	19.032	-0.306	-0.306	0.000	0.000	0.000	0.000
363	A	391	GLU	-1	-0.907	-0.953	23.603	-10.251	-10.251	0.000	0.000	0.000	0.000
364	A	392	THR	0	-0.072	-0.064	25.374	0.212	0.212	0.000	0.000	0.000	0.000
365	A	393	PHE	0	0.003	-0.004	19.297	0.059	0.059	0.000	0.000	0.000	0.000
366	A	394	PRO	0	-0.048	-0.009	23.211	0.271	0.271	0.000	0.000	0.000	0.000
367	A	395	ILE	0	0.037	0.030	22.979	-0.689	-0.689	0.000	0.000	0.000	0.000
368	A	396	ALA	0	0.021	0.010	21.398	0.487	0.487	0.000	0.000	0.000	0.000
369	A	397	GLY	0	0.021	0.008	23.530	0.056	0.056	0.000	0.000	0.000	0.000
370	A	398	VAL	0	-0.075	-0.027	26.730	0.392	0.392	0.000	0.000	0.000	0.000
371	A	399	ASP	-1	-0.804	-0.902	27.656	-10.555	-10.555	0.000	0.000	0.000	0.000
372	A	400	GLY	0	0.047	0.014	27.293	-0.364	-0.364	0.000	0.000	0.000	0.000
373	A	401	THR	0	-0.033	-0.007	25.957	-0.150	-0.150	0.000	0.000	0.000	0.000
374	A	402	ILE	0	-0.035	-0.013	21.336	-0.205	-0.205	0.000	0.000	0.000	0.000
375	A	403	SER	0	0.003	0.018	24.895	-0.190	-0.190	0.000	0.000	0.000	0.000
376	A	404	GLY	0	0.053	0.025	27.695	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	405	ARG	1	0.761	0.841	19.836	14.387	14.387	0.000	0.000	0.000	0.000
378	A	406	GLY	0	0.058	0.017	23.381	-0.385	-0.385	0.000	0.000	0.000	0.000
379	A	407	GLY	0	-0.013	-0.001	19.868	-0.027	-0.027	0.000	0.000	0.000	0.000
380	A	408	LEU	0	0.022	-0.005	17.689	-0.496	-0.496	0.000	0.000	0.000	0.000
381	A	409	ILE	0	-0.017	0.005	20.708	0.066	0.066	0.000	0.000	0.000	0.000
382	A	410	SER	0	-0.006	-0.015	22.372	0.602	0.602	0.000	0.000	0.000	0.000
383	A	411	PRO	0	0.020	0.029	21.289	-0.626	-0.626	0.000	0.000	0.000	0.000
384	A	412	PRO	0	-0.006	0.012	16.574	0.078	0.078	0.000	0.000	0.000	0.000
385	A	413	LEU	0	-0.019	-0.012	15.444	-0.244	-0.244	0.000	0.000	0.000	0.000
386	A	414	VAL	0	0.004	0.001	18.961	0.271	0.271	0.000	0.000	0.000	0.000
387	A	415	LYS	1	0.904	0.934	22.698	10.858	10.858	0.000	0.000	0.000	0.000
388	A	416	ASN	0	-0.025	0.010	17.059	0.240	0.240	0.000	0.000	0.000	0.000
389	A	417	VAL	0	0.005	-0.003	16.316	-0.357	-0.357	0.000	0.000	0.000	0.000
390	A	418	ILE	0	-0.007	-0.002	18.769	0.939	0.939	0.000	0.000	0.000	0.000
391	A	419	ALA	0	0.004	-0.008	17.966	-0.800	-0.800	0.000	0.000	0.000	0.000
392	A	420	LYS	1	0.815	0.919	19.562	12.714	12.714	0.000	0.000	0.000	0.000
393	A	421	THR	0	0.006	-0.014	19.874	-0.549	-0.549	0.000	0.000	0.000	0.000
394	A	422	GLY	0	0.012	0.012	21.050	0.421	0.421	0.000	0.000	0.000	0.000
395	A	423	SER	0	-0.081	-0.056	22.019	-0.360	-0.360	0.000	0.000	0.000	0.000
396	A	424	LEU	0	0.050	0.033	24.544	0.385	0.385	0.000	0.000	0.000	0.000
397	A	425	LYS	1	0.947	0.980	26.128	9.014	9.014	0.000	0.000	0.000	0.000
398	A	426	GLY	0	0.066	0.042	25.188	0.063	0.063	0.000	0.000	0.000	0.000
399	A	427	VAL	0	-0.067	-0.033	20.885	-0.519	-0.519	0.000	0.000	0.000	0.000
400	A	428	TYR	0	-0.017	-0.017	20.347	0.648	0.648	0.000	0.000	0.000	0.000
401	A	429	ASN	0	0.028	0.007	17.573	-1.111	-1.111	0.000	0.000	0.000	0.000
402	A	430	LEU	0	-0.047	-0.024	16.125	1.020	1.020	0.000	0.000	0.000	0.000
403	A	431	ALA	0	0.031	0.015	15.246	-1.055	-1.055	0.000	0.000	0.000	0.000
404	A	432	GLY	0	0.003	-0.006	14.977	1.268	1.268	0.000	0.000	0.000	0.000
405	A	433	PHE	0	0.023	0.008	14.627	-1.115	-1.115	0.000	0.000	0.000	0.000
406	A	434	MET	0	-0.024	0.007	13.413	0.265	0.265	0.000	0.000	0.000	0.000
407	A	435	THR	0	-0.002	0.015	15.343	-0.484	-0.484	0.000	0.000	0.000	0.000
408	A	436	ASN	0	-0.009	-0.010	10.687	1.920	1.920	0.000	0.000	0.000	0.000
409	A	437	ALA	0	0.014	-0.008	13.786	1.295	1.295	0.000	0.000	0.000	0.000
410	A	438	ARG	1	0.722	0.826	9.361	28.355	28.355	0.000	0.000	0.000	0.000
411	A	439	GLY	0	0.011	0.018	15.924	0.786	0.786	0.000	0.000	0.000	0.000
412	A	440	GLU	-1	-0.790	-0.855	12.288	-23.936	-23.936	0.000	0.000	0.000	0.000
413	A	441	LYS	1	0.945	0.973	14.465	15.246	15.246	0.000	0.000	0.000	0.000
414	A	442	VAL	0	0.009	0.001	9.728	-1.119	-1.119	0.000	0.000	0.000	0.000
415	A	443	ALA	0	-0.016	-0.006	11.273	1.960	1.960	0.000	0.000	0.000	0.000
416	A	444	PHE	0	0.020	-0.012	10.059	-2.491	-2.491	0.000	0.000	0.000	0.000
417	A	445	VAL	0	-0.019	-0.009	10.345	2.279	2.279	0.000	0.000	0.000	0.000
418	A	446	GLN	0	0.018	0.016	10.756	-2.508	-2.508	0.000	0.000	0.000	0.000
419	A	447	PHE	0	-0.013	-0.024	13.219	1.565	1.565	0.000	0.000	0.000	0.000
420	A	448	ILE	0	0.054	0.023	14.746	-0.916	-0.916	0.000	0.000	0.000	0.000
421	A	449	ASN	0	-0.053	-0.035	17.200	1.109	1.109	0.000	0.000	0.000	0.000
422	A	450	GLY	0	0.104	0.054	19.843	-0.380	-0.380	0.000	0.000	0.000	0.000
423	A	451	TYR	0	-0.042	-0.038	20.113	-0.043	-0.043	0.000	0.000	0.000	0.000
424	A	452	SER	0	0.032	0.007	22.730	0.515	0.515	0.000	0.000	0.000	0.000
425	A	453	THR	0	0.001	-0.012	25.387	-0.163	-0.163	0.000	0.000	0.000	0.000
426	A	454	GLY	0	-0.004	-0.014	27.846	0.196	0.196	0.000	0.000	0.000	0.000
427	A	455	ASP	-1	-0.784	-0.851	31.405	-8.724	-8.724	0.000	0.000	0.000	0.000
428	A	456	LEU	0	-0.028	-0.025	32.855	-0.260	-0.260	0.000	0.000	0.000	0.000
429	A	457	GLU	-1	-0.822	-0.912	34.001	-8.424	-8.424	0.000	0.000	0.000	0.000
430	A	458	SER	0	-0.102	-0.053	33.358	0.042	0.042	0.000	0.000	0.000	0.000
431	A	459	LYS	1	0.929	0.964	32.511	8.343	8.343	0.000	0.000	0.000	0.000
432	A	460	THR	0	-0.040	-0.019	26.100	-0.168	-0.168	0.000	0.000	0.000	0.000
433	A	461	LYS	1	0.973	0.993	27.520	10.028	10.028	0.000	0.000	0.000	0.000
434	A	462	ARG	1	0.982	0.986	23.862	11.751	11.751	0.000	0.000	0.000	0.000
435	A	463	ALA	0	0.019	0.015	23.420	-0.467	-0.467	0.000	0.000	0.000	0.000
436	A	464	PRO	0	0.045	0.024	21.257	-0.345	-0.345	0.000	0.000	0.000	0.000
437	A	465	LEU	0	0.009	0.014	18.211	-0.729	-0.729	0.000	0.000	0.000	0.000
438	A	466	VAL	0	-0.058	-0.028	18.747	-0.705	-0.705	0.000	0.000	0.000	0.000
439	A	467	GLN	0	-0.004	-0.005	18.683	-0.653	-0.653	0.000	0.000	0.000	0.000
440	A	468	PHE	0	0.022	0.015	11.498	-0.757	-0.757	0.000	0.000	0.000	0.000
441	A	469	GLU	-1	-0.742	-0.840	14.335	-16.870	-16.870	0.000	0.000	0.000	0.000
442	A	470	ARG	1	0.960	0.990	15.277	13.928	13.928	0.000	0.000	0.000	0.000
443	A	471	ASN	0	0.020	0.011	13.542	0.070	0.070	0.000	0.000	0.000	0.000
444	A	472	LEU	0	0.014	0.020	8.897	-1.625	-1.625	0.000	0.000	0.000	0.000
445	A	473	TYR	0	0.011	-0.035	10.460	-2.071	-2.071	0.000	0.000	0.000	0.000
446	A	474	ASN	0	-0.040	-0.037	12.817	0.413	0.413	0.000	0.000	0.000	0.000
447	A	475	GLU	-1	-0.912	-0.956	7.903	-30.683	-30.683	0.000	0.000	0.000	0.000
448	A	476	LEU	0	-0.053	-0.037	7.080	-1.807	-1.807	0.000	0.000	0.000	0.000
449	A	477	TYR	0	-0.025	-0.011	9.142	0.562	0.562	0.000	0.000	0.000	0.000
450	A	478	LYS	1	0.930	0.959	10.873	22.947	22.947	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:27:MET)