FMO DATABASE

FMODB ID: Y1QZ2

Calculation Name: 2QGA-B-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate | sulfate ion | calcium ion

Ligand 3-letter code: AMP | SO4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QGA

Chain ID: B

ChEMBL ID:

UniProt ID: A5KBL5

Base Structure: X-ray

Registration Date: 2025-10-04

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	461
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8069035.606561
FMO2-HF: Nuclear repulsion	7883959.005006
FMO2-HF: Total energy	-185076.601556
FMO2-MP2: Total energy	-185616.383662

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:1:GLU)

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

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.
-45.613	-45.853	17.637	-9.471	-7.924	0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.017

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	LEU	0	-0.032	-0.019	2.828	1.995	4.794	0.091	-1.175	-1.715	-0.003
4	A	4	LYS	1	0.904	0.942	1.658	-54.963	-58.167	17.547	-8.285	-6.057	0.088
5	A	5	ASN	0	-0.067	-0.031	5.086	3.018	3.183	-0.001	-0.011	-0.152	0.000
6	A	6	ILE	0	0.054	0.023	7.611	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.025	0.031	11.139	0.152	0.152	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.027	0.003	11.256	-0.823	-0.823	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.004	0.003	12.409	-0.426	-0.426	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.799	-0.904	9.099	-3.630	-3.630	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.010	0.026	7.297	-1.787	-1.787	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.917	0.952	8.322	2.252	2.252	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.060	0.013	10.122	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.927	0.972	9.016	4.740	4.740	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.961	0.961	11.241	3.399	3.399	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.021	-0.010	12.658	0.402	0.402	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.008	0.015	14.668	0.254	0.254	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.036	0.032	13.520	0.084	0.084	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.782	-0.874	14.205	-1.889	-1.889	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.039	0.016	17.389	0.181	0.181	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.062	-0.026	13.957	0.145	0.145	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.018	0.023	15.941	0.133	0.133	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.038	-0.012	18.569	0.142	0.142	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.006	-0.014	19.333	0.112	0.112	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.012	-0.015	14.979	-0.155	-0.155	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.832	-0.913	16.219	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.033	-0.019	14.778	0.117	0.117	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.056	0.027	17.394	0.107	0.107	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.010	0.011	19.845	0.087	0.087	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.003	-0.004	19.124	0.075	0.075	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.981	0.995	21.191	0.779	0.779	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.011	-0.026	23.011	0.067	0.067	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.788	0.873	23.714	0.366	0.366	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.026	0.016	23.986	0.040	0.040	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.025	-0.013	26.012	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.034	-0.008	29.304	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.774	-0.892	30.859	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.021	-0.005	30.926	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.917	0.953	31.121	0.401	0.401	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.015	-0.013	35.282	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	-0.005	36.573	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	-0.015	35.678	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.003	0.003	39.209	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.019	-0.022	40.924	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.039	0.032	42.223	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.857	-0.924	41.013	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.912	-0.977	45.041	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.813	-0.889	46.875	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.038	-0.008	46.044	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.041	-0.034	45.107	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.064	-0.037	42.441	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.908	-0.932	48.529	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.760	0.870	46.671	0.134	0.134	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.063	-0.027	41.752	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.017	-0.038	44.694	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.842	-0.921	43.322	-0.140	-0.140	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.065	-0.052	38.251	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.019	-0.048	39.460	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.026	0.018	38.849	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.914	-0.936	37.292	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.030	-0.019	34.826	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.004	0.003	33.927	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.001	33.401	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.011	-0.004	31.150	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.058	-0.019	29.042	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.010	-0.005	27.966	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.053	-0.038	27.366	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.049	-0.020	25.125	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.032	0.014	21.698	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.038	-0.050	20.223	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.812	-0.914	14.216	-0.902	-0.902	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.018	-0.003	17.282	0.106	0.106	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.756	-0.843	19.477	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.023	-0.010	16.979	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.002	-0.002	16.571	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.815	0.889	18.149	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.002	-0.011	21.715	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.796	0.860	16.988	0.134	0.134	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.031	0.019	19.957	0.053	0.053	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.024	-0.005	21.145	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.878	-0.935	21.636	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.974	-0.980	18.974	0.617	0.617	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.980	-0.980	23.091	0.282	0.282	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.071	-0.056	26.650	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.033	-0.005	25.274	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.007	-0.007	26.365	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.706	-0.820	23.653	-0.245	-0.245	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.031	-0.024	25.350	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.851	0.905	28.233	0.036	0.036	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.029	0.015	24.972	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	0.004	25.238	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.844	-0.911	27.443	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.011	-0.008	29.355	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.046	0.034	25.207	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.001	-0.008	28.366	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.882	0.929	30.906	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.848	-0.885	27.348	0.095	0.095	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.848	0.915	26.134	0.157	0.157	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.023	0.014	31.337	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.908	0.973	34.744	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.009	-0.016	30.833	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.015	-0.016	34.558	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.904	0.953	35.639	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.907	0.949	38.844	0.074	0.074	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.849	-0.931	41.159	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.793	-0.856	43.052	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.035	0.018	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.046	-0.022	39.331	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.927	0.968	41.379	0.048	0.048	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.031	0.022	40.260	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.876	0.937	37.289	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.851	-0.921	38.050	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.003	0.004	40.558	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.003	33.684	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	HIS	1	0.786	0.895	33.486	0.151	0.151	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.027	0.028	36.347	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.015	-0.006	40.208	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.040	0.004	36.430	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.048	-0.021	36.099	0.018	0.018	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.022	-0.009	31.215	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.762	-0.867	31.583	-0.289	-0.289	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.776	-0.858	33.229	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.024	0.014	29.519	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.020	0.003	28.179	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.026	-0.025	29.085	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.061	0.044	31.461	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.029	0.037	26.374	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.020	-0.006	24.018	-0.070	-0.070	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	0.018	27.741	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.041	-0.045	28.914	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.043	-0.011	24.043	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.012	-0.005	25.733	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.913	0.958	27.413	0.442	0.442	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.027	0.021	26.707	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	CYS	0	-0.041	0.006	22.862	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.035	-0.006	25.421	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.028	-0.020	28.313	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.875	-0.943	26.542	-0.758	-0.758	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.067	-0.033	22.034	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.022	-0.022	24.123	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.007	0.006	26.440	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.053	0.033	28.443	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.096	-0.030	25.414	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.044	0.015	27.762	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.744	-0.851	30.615	-0.630	-0.630	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.921	0.960	26.292	1.069	1.069	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.022	0.000	27.737	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.017	0.020	31.727	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.016	0.001	33.736	0.029	0.029	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.932	0.971	32.012	0.739	0.739	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.003	-0.005	34.509	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.898	0.960	36.686	0.550	0.550	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.894	-0.955	36.953	-0.555	-0.555	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.001	-0.006	34.686	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.029	-0.004	39.033	0.025	0.025	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.039	-0.027	42.139	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.969	-0.975	38.764	-0.522	-0.522	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.022	-0.013	38.115	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.049	-0.024	43.683	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.009	0.004	46.523	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.043	-0.005	44.332	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.001	0.001	46.813	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.014	0.004	43.280	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.015	0.008	47.147	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.003	-0.018	46.718	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.830	0.890	44.580	0.350	0.350	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.031	0.031	46.038	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.004	-0.019	46.858	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.038	0.029	44.765	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.065	-0.034	45.559	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.007	-0.001	49.064	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.014	0.008	50.797	0.012	0.012	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.033	0.001	52.050	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.045	-0.011	50.944	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.016	-0.019	46.477	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.018	-0.042	47.151	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.030	0.014	37.294	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.034	0.024	42.077	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.849	0.917	43.137	0.361	0.361	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.804	-0.895	41.936	-0.398	-0.398	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.022	-0.008	37.351	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.026	0.004	39.743	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.007	0.019	42.150	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.004	-0.005	36.777	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.020	-0.003	38.226	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.031	0.011	39.231	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.796	0.896	38.729	0.496	0.496	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.012	0.001	33.563	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.031	0.002	36.783	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.882	0.922	39.109	0.417	0.417	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.046	-0.027	36.176	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.015	0.001	33.863	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.031	0.017	36.280	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.050	-0.036	38.815	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.028	-0.015	32.679	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.792	0.856	32.664	0.636	0.636	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.787	0.907	36.976	0.414	0.414	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.015	0.016	36.407	0.026	0.026	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.941	0.965	37.583	0.326	0.326	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.010	0.012	32.874	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.066	-0.033	35.715	0.026	0.026	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.006	0.001	34.797	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.810	0.890	36.417	0.235	0.235	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.013	-0.015	34.798	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.056	0.048	39.096	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.032	0.025	39.959	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.068	-0.053	39.915	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.006	-0.027	40.007	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.058	0.038	41.971	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.038	-0.015	42.964	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.038	0.020	43.690	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.032	-0.018	45.998	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.033	0.018	44.255	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.077	0.029	42.031	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.968	0.989	46.983	0.092	0.092	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.037	-0.017	49.586	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.023	0.001	47.635	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.040	0.011	49.668	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.845	0.905	51.656	0.062	0.062	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.842	-0.902	54.219	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.007	0.009	49.140	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.797	-0.878	51.086	-0.152	-0.152	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.038	0.002	44.950	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.002	0.016	46.368	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.046	-0.057	46.678	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.014	-0.009	45.065	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.027	-0.010	40.991	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.002	-0.002	42.213	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.065	-0.021	43.498	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.002	0.011	36.522	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.006	-0.002	36.823	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.950	0.987	38.189	0.225	0.225	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.844	0.908	39.486	0.195	0.195	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.011	0.002	36.192	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.029	-0.022	32.201	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.037	0.008	34.764	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.037	-0.022	33.212	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.003	0.004	37.357	0.026	0.026	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.034	-0.034	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.006	-0.007	39.690	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.010	0.000	41.818	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.003	0.003	44.393	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.039	-0.005	39.966	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.036	0.018	39.876	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.017	0.004	35.948	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.014	-0.004	34.175	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.023	-0.028	34.975	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.800	-0.903	35.746	-0.319	-0.319	0.000	0.000	0.000	0.000
249	A	249	HIS	1	0.838	0.903	32.550	0.346	0.346	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.820	-0.901	34.705	-0.341	-0.341	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.050	0.012	32.325	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.040	-0.018	29.878	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.006	0.011	32.355	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.895	-0.942	34.351	-0.404	-0.404	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.042	-0.017	31.502	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.060	-0.029	29.830	-0.053	-0.053	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.826	-0.896	31.471	-0.496	-0.496	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.053	-0.036	34.648	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.023	0.005	28.188	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.001	0.005	31.344	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.943	0.983	32.318	0.473	0.473	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.015	0.020	32.277	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.016	-0.016	27.469	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.009	0.005	30.800	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.037	-0.030	33.533	0.028	0.028	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.014	0.005	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.015	-0.001	29.391	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.830	-0.894	31.520	-0.503	-0.503	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.007	0.016	32.228	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.087	-0.043	29.111	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.033	0.019	31.408	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.843	-0.927	33.757	-0.475	-0.475	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.053	-0.032	32.375	0.017	0.017	0.000	0.000	0.000	0.000
274	A	274	TRP	0	-0.064	-0.038	29.939	0.036	0.036	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.000	-0.007	33.391	0.023	0.023	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.003	-0.010	37.127	0.031	0.031	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.030	-0.010	31.931	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.056	-0.015	35.500	0.026	0.026	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.080	-0.047	36.818	0.029	0.029	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.041	-0.023	38.653	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.018	0.019	39.689	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.003	36.224	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.913	0.970	35.444	0.515	0.515	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.023	-0.002	29.365	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	285	LYS	0	-0.028	-0.022	28.814	0.021	0.021	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.009	-0.003	28.668	-0.062	-0.062	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.971	0.982	24.304	1.035	1.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.885	23.854	-1.282	-1.282	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.795	0.892	25.197	0.742	0.742	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.848	-0.916	22.823	-0.828	-0.828	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.089	-0.038	19.213	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.017	0.004	20.668	-0.095	-0.095	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.010	-0.006	23.271	0.077	0.077	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.015	0.018	23.464	0.067	0.067	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.007	0.003	26.081	0.038	0.038	0.000	0.000	0.000	0.000
296	A	296	MET	0	0.000	-0.006	29.110	0.061	0.061	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.045	0.028	30.673	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.065	-0.047	31.735	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.890	0.958	30.361	0.623	0.623	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.008	0.009	28.443	-0.046	-0.046	0.000	0.000	0.000	0.000
301	A	301	ASN	0	0.032	0.025	26.832	0.093	0.093	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.098	0.047	27.559	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.019	0.006	21.224	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.838	-0.907	22.689	-1.423	-1.423	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.031	-0.001	24.069	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.806	-0.892	24.998	-0.879	-0.879	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.064	-0.025	18.422	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.017	0.009	22.353	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.874	-0.942	24.346	-0.747	-0.747	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.013	0.007	23.527	0.038	0.038	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.083	-0.064	19.185	-0.077	-0.077	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.025	0.022	22.576	0.015	0.015	0.000	0.000	0.000	0.000
313	A	313	HIS	0	-0.001	0.003	26.162	0.071	0.071	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.052	-0.016	20.292	0.053	0.053	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.001	-0.008	24.237	0.046	0.046	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.052	0.011	25.167	0.029	0.029	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.055	-0.017	25.963	0.079	0.079	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.029	-0.015	20.761	0.041	0.041	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.038	0.009	26.518	0.049	0.049	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.974	0.992	29.614	0.597	0.597	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.041	0.005	26.432	0.055	0.055	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.021	-0.030	24.496	0.038	0.038	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.054	-0.020	30.641	0.034	0.034	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.076	-0.042	33.473	0.038	0.038	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.865	0.933	31.910	0.368	0.368	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.005	-0.002	29.543	0.021	0.021	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.075	0.041	33.549	0.016	0.016	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.085	-0.029	36.325	0.025	0.025	0.000	0.000	0.000	0.000
329	A	329	SER	0	0.038	0.019	35.678	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.899	0.946	35.674	0.138	0.138	0.000	0.000	0.000	0.000
331	A	331	LEU	0	0.014	0.005	40.261	0.008	0.008	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.034	0.006	41.605	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.773	0.850	31.744	0.191	0.191	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.811	-0.886	34.629	-0.149	-0.149	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.013	-0.004	29.808	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.043	-0.036	30.045	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.718	-0.845	29.069	-0.316	-0.316	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.011	0.013	27.135	-0.065	-0.065	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.017	-0.014	23.717	-0.063	-0.063	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.004	0.007	23.899	-0.077	-0.077	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.028	0.006	25.180	-0.074	-0.074	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.862	0.935	20.608	0.328	0.328	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.058	-0.026	20.472	-0.203	-0.203	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.029	0.028	21.851	-0.080	-0.080	0.000	0.000	0.000	0.000
345	A	345	GLY	0	0.054	0.030	19.554	-0.046	-0.046	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.008	0.002	18.450	-0.168	-0.168	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.045	-0.024	19.413	-0.055	-0.055	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.072	0.030	22.134	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.016	0.005	17.340	-0.057	-0.057	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.021	-0.018	17.622	-0.153	-0.153	0.000	0.000	0.000	0.000
351	A	351	CYS	0	-0.032	0.011	20.881	0.056	0.056	0.000	0.000	0.000	0.000
352	A	352	LEU	0	0.003	0.003	19.714	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.041	-0.026	16.239	-0.076	-0.076	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.032	0.025	19.824	0.025	0.025	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.005	-0.030	23.117	0.060	0.060	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.795	0.867	18.786	1.974	1.974	0.000	0.000	0.000	0.000
357	A	357	SER	0	-0.032	-0.019	20.914	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.047	0.019	23.071	0.072	0.072	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.041	-0.023	25.384	0.059	0.059	0.000	0.000	0.000	0.000
360	A	360	LYS	0	-0.058	0.009	20.154	0.088	0.088	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.081	0.038	25.302	0.063	0.063	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.002	-0.019	27.574	0.072	0.072	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.094	-0.057	28.534	0.110	0.110	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.709	0.838	23.313	1.243	1.243	0.000	0.000	0.000	0.000
365	A	365	ILE	0	0.044	0.007	29.998	0.028	0.028	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.834	-0.912	33.590	-0.524	-0.524	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.032	-0.011	36.701	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.901	-0.954	40.032	-0.415	-0.415	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.960	0.968	41.872	0.383	0.383	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.891	0.942	45.237	0.333	0.333	0.000	0.000	0.000	0.000
371	A	371	ASN	0	-0.019	-0.021	41.674	0.033	0.033	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.012	-0.003	43.220	0.010	0.010	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.936	-0.974	46.570	-0.311	-0.311	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.864	-0.916	48.819	-0.283	-0.283	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.768	-0.870	46.293	-0.339	-0.339	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.028	-0.010	49.398	0.015	0.015	0.000	0.000	0.000	0.000
377	A	377	ASN	0	-0.003	0.005	51.786	0.014	0.014	0.000	0.000	0.000	0.000
378	A	378	GLN	0	-0.020	-0.009	52.262	0.016	0.016	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.051	-0.039	50.845	0.009	0.009	0.000	0.000	0.000	0.000
380	A	380	TRP	0	0.068	0.011	54.527	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	SER	0	-0.016	-0.003	56.492	0.003	0.003	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.006	-0.017	53.607	0.006	0.006	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.009	0.007	56.990	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.001	-0.005	60.258	0.007	0.007	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.916	-0.950	58.163	-0.222	-0.222	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.001	-0.002	60.054	0.007	0.007	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.053	0.032	62.906	0.007	0.007	0.000	0.000	0.000	0.000
388	A	388	GLN	0	0.019	-0.009	63.810	0.006	0.006	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.052	-0.016	62.987	0.006	0.006	0.000	0.000	0.000	0.000
390	A	390	VAL	0	0.011	0.005	66.287	0.005	0.005	0.000	0.000	0.000	0.000
391	A	391	MET	0	-0.008	0.000	68.622	0.004	0.004	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.960	0.978	66.012	0.179	0.179	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.856	0.932	68.569	0.175	0.175	0.000	0.000	0.000	0.000
394	A	394	HIS	0	-0.005	0.009	71.598	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.021	-0.014	74.606	0.003	0.003	0.000	0.000	0.000	0.000
396	A	396	TYR	0	0.022	0.025	73.182	0.004	0.004	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.005	-0.006	73.348	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.892	-0.953	71.377	-0.139	-0.139	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.012	-0.007	69.330	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.027	-0.008	62.938	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.783	-0.876	67.668	-0.147	-0.147	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.820	-0.895	70.127	-0.134	-0.134	0.000	0.000	0.000	0.000
403	A	403	LEU	0	0.008	0.007	64.276	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.815	0.908	65.629	0.149	0.149	0.000	0.000	0.000	0.000
405	A	405	GLN	0	-0.031	-0.028	67.628	0.003	0.003	0.000	0.000	0.000	0.000
406	A	406	PHE	0	-0.026	0.000	68.706	0.003	0.003	0.000	0.000	0.000	0.000
407	A	407	THR	0	-0.020	-0.032	64.774	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.965	0.990	66.164	0.129	0.129	0.000	0.000	0.000	0.000
409	A	409	GLY	0	-0.033	-0.018	66.529	0.004	0.004	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.846	0.933	65.388	0.149	0.149	0.000	0.000	0.000	0.000
411	A	411	VAL	0	0.020	0.014	59.100	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	412	ILE	0	-0.005	-0.006	60.271	0.003	0.003	0.000	0.000	0.000	0.000
413	A	413	ASP	-1	-0.770	-0.876	59.634	-0.189	-0.189	0.000	0.000	0.000	0.000
414	A	414	GLN	0	0.046	0.011	60.521	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.841	0.908	62.116	0.178	0.178	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.033	-0.007	64.394	0.006	0.006	0.000	0.000	0.000	0.000
417	A	417	MET	0	-0.013	0.001	61.405	0.006	0.006	0.000	0.000	0.000	0.000
418	A	418	GLN	0	0.029	0.013	64.457	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.871	-0.943	66.995	-0.141	-0.141	0.000	0.000	0.000	0.000
420	A	420	PHE	0	-0.030	-0.004	67.943	0.005	0.005	0.000	0.000	0.000	0.000
421	A	421	ILE	0	0.015	-0.007	65.689	0.004	0.004	0.000	0.000	0.000	0.000
422	A	422	LYS	1	0.941	0.972	70.071	0.147	0.147	0.000	0.000	0.000	0.000
423	A	423	THR	0	-0.081	-0.049	72.815	0.005	0.005	0.000	0.000	0.000	0.000
424	A	424	LYS	1	0.822	0.901	72.319	0.139	0.139	0.000	0.000	0.000	0.000
425	A	425	CYS	0	-0.030	-0.005	70.711	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	ALA	0	0.027	0.014	73.305	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	427	PHE	0	-0.042	-0.011	73.837	0.003	0.003	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.040	-0.007	71.627	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	PRO	0	0.015	-0.004	75.111	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.017	-0.017	74.560	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	ASP	-1	-0.860	-0.925	72.812	-0.156	-0.156	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.058	-0.040	70.219	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	433	VAL	0	-0.023	-0.007	70.065	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.827	-0.910	70.076	-0.161	-0.161	0.000	0.000	0.000	0.000
435	A	435	GLN	0	0.006	-0.008	66.918	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.055	-0.026	65.588	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	437	LEU	0	-0.070	-0.034	65.414	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.944	-0.970	64.409	-0.192	-0.192	0.000	0.000	0.000	0.000
439	A	439	LEU	0	-0.064	-0.005	59.986	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	440	THR	0	0.037	0.015	57.686	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	PRO	0	0.046	0.025	54.478	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	442	ALA	0	0.000	0.015	52.967	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	443	THR	0	-0.004	-0.018	53.873	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	444	TYR	0	-0.012	0.001	56.459	0.002	0.002	0.000	0.000	0.000	0.000
445	A	445	THR	0	0.026	0.008	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	GLY	0	0.005	0.010	53.151	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	447	TYR	0	-0.012	-0.018	54.369	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	448	ALA	0	0.026	0.023	49.297	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	449	ASP	-1	-0.691	-0.845	49.284	-0.339	-0.339	0.000	0.000	0.000	0.000
450	A	450	TYR	0	-0.020	-0.007	49.821	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	451	LEU	0	-0.002	-0.012	49.301	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	452	ALA	0	-0.023	0.003	45.435	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.856	0.914	45.715	0.311	0.311	0.000	0.000	0.000	0.000
454	A	454	ASN	0	-0.072	-0.036	47.731	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	VAL	0	0.071	0.049	42.892	0.005	0.005	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.939	-0.970	42.786	-0.452	-0.452	0.000	0.000	0.000	0.000
457	A	457	ARG	1	0.868	0.931	44.799	0.358	0.358	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.017	-0.008	47.943	0.017	0.017	0.000	0.000	0.000	0.000
459	A	459	SER	0	-0.067	-0.037	44.420	0.003	0.003	0.000	0.000	0.000	0.000
460	A	460	GLY	0	-0.006	0.012	46.107	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	461	GLU	-2	-1.695	-1.815	43.570	-0.766	-0.766	0.000	0.000	0.000	0.000

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