FMO DATABASE

FMODB ID: 8Q49Y

Calculation Name: 3K28-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | calcium ion | chloride ion

Ligand 3-letter code: PLP | CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3K28

Chain ID: A

ChEMBL ID:

UniProt ID: Q81LD0

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	428
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7392639.441206
FMO2-HF: Nuclear repulsion	7230086.761121
FMO2-HF: Total energy	-162552.680085
FMO2-MP2: Total energy	-163022.92723

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-289.525	-285.327	12.53	-8.853	-7.875	-0.103

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.767 / q_NPA : 0.868

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	LYS	1	0.877	0.951	3.466	33.028	34.749	0.006	-0.743	-0.984	-0.001
4	A	4	PHE	0	0.031	0.001	4.634	1.358	1.468	-0.001	-0.006	-0.103	0.000
389	A	389	GLU	-1	-0.820	-0.905	1.968	-126.254	-123.915	12.526	-8.102	-6.763	-0.102
390	A	390	GLN	0	-0.062	-0.051	5.055	-5.247	-5.219	-0.001	-0.002	-0.025	0.000
5	A	5	ASP	-1	-0.858	-0.931	9.151	-28.341	-28.341	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.919	0.945	11.190	22.305	22.305	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.026	-0.021	12.371	1.792	1.792	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.032	-0.009	9.785	1.048	1.048	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.017	-0.009	14.257	1.219	1.219	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.035	0.016	17.051	0.965	0.965	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.005	-0.015	16.808	0.905	0.905	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.951	-0.965	17.709	-14.478	-14.478	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.923	-0.959	20.188	-12.389	-12.389	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.036	-0.024	21.349	0.590	0.590	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.099	-0.070	19.047	0.748	0.748	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.912	-0.933	23.583	-11.067	-11.067	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.084	-0.034	26.220	0.558	0.558	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.070	-0.023	24.326	0.370	0.370	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.010	-0.003	26.636	-0.179	-0.179	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.033	-0.015	24.381	-0.223	-0.223	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.050	0.031	22.250	-0.616	-0.616	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.074	-0.034	21.383	-0.422	-0.422	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.035	0.008	24.248	0.592	0.592	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.044	-0.040	25.401	0.272	0.272	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.061	0.025	24.147	-0.542	-0.542	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.034	0.022	21.068	-0.435	-0.435	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.933	0.964	19.957	11.949	11.949	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.063	0.036	18.899	-0.619	-0.619	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.014	0.010	13.697	-0.337	-0.337	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.982	0.981	15.851	12.531	12.531	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.039	-0.016	17.622	0.109	0.109	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.001	0.013	13.064	0.179	0.179	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.005	0.007	12.607	-1.126	-1.126	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.062	-0.019	7.642	-0.983	-0.983	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.032	0.015	9.450	2.718	2.718	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.016	-0.007	11.809	-1.308	-1.308	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.016	0.013	9.974	-0.548	-0.548	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.010	0.008	13.748	1.488	1.488	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.055	-0.019	14.337	-0.998	-0.998	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.939	-0.963	17.589	-16.589	-16.589	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.922	0.958	17.173	18.591	18.591	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.054	0.019	18.833	-1.070	-1.070	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.755	0.860	20.477	12.713	12.713	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.029	0.027	21.125	-0.542	-0.542	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.012	-0.027	20.150	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.860	0.945	15.530	17.296	17.296	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.009	-0.013	15.680	1.114	1.114	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.052	-0.055	14.160	-0.786	-0.786	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.704	-0.822	11.193	-28.398	-28.398	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.009	0.011	14.527	-0.269	-0.269	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.840	-0.903	10.507	-25.880	-25.880	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.039	-0.017	11.406	-1.761	-1.761	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.128	-0.082	7.619	-4.923	-4.923	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.839	-0.913	10.126	-19.146	-19.146	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.066	-0.054	9.291	-4.352	-4.352	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.009	0.008	12.668	1.896	1.896	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.779	-0.878	15.447	-16.691	-16.691	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.018	-0.025	17.033	1.308	1.308	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.004	0.019	18.512	0.750	0.750	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.027	-0.018	21.297	0.890	0.890	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.024	-0.023	22.808	0.658	0.658	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.002	-0.010	20.295	0.488	0.488	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.060	0.033	25.086	0.599	0.599	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.062	-0.030	27.270	0.245	0.245	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.004	0.020	24.029	0.353	0.353	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.034	0.009	26.586	-0.415	-0.415	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.032	-0.005	28.824	-0.205	-0.205	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.023	0.012	24.537	-0.129	-0.129	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.065	-0.042	20.716	0.877	0.877	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.003	-0.001	24.487	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.075	0.041	27.304	0.266	0.266	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.801	-0.903	29.673	-10.690	-10.690	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.836	0.910	32.035	8.688	8.688	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.025	0.018	32.193	0.263	0.263	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.020	-0.007	29.857	0.113	0.113	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.807	-0.896	33.113	-9.131	-9.131	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.008	0.002	36.476	0.262	0.262	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.034	-0.021	32.954	0.187	0.187	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.842	0.904	33.270	9.726	9.726	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.045	0.027	37.866	0.186	0.186	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.035	-0.021	40.563	0.245	0.245	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.011	-0.013	38.471	0.147	0.147	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.986	-0.988	40.584	-7.801	-7.801	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.872	0.934	43.004	7.071	7.071	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.006	0.017	44.327	0.197	0.197	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.002	0.000	39.958	0.062	0.062	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.008	-0.025	42.758	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.007	0.010	45.346	0.045	0.045	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.002	0.012	48.502	0.119	0.119	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.024	-0.012	50.188	0.144	0.144	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.000	0.000	50.978	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.036	-0.040	48.034	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.921	-0.972	50.476	-6.173	-6.173	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.043	-0.019	42.981	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.781	-0.861	46.076	-6.881	-6.881	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.005	0.003	47.393	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.854	0.943	43.822	7.339	7.339	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.007	0.001	40.802	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.015	0.000	44.819	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.972	0.986	47.280	6.444	6.444	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.000	0.011	41.830	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.011	-0.019	42.287	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.038	-0.016	44.755	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-1.002	-0.994	45.901	-6.975	-6.975	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.853	0.943	39.600	7.867	7.867	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.006	-0.014	42.373	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.003	-0.004	44.915	0.126	0.126	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.001	-0.008	46.573	0.125	0.125	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.105	-0.039	44.633	0.090	0.090	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.811	-0.898	49.068	-5.880	-5.880	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.042	-0.027	51.803	0.060	0.060	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.022	-0.003	45.716	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.810	0.905	46.990	6.558	6.558	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.017	0.007	43.753	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.070	-0.032	40.733	0.167	0.167	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.016	-0.033	38.870	-0.175	-0.175	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.004	0.000	35.782	-0.296	-0.296	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.072	0.023	35.695	0.193	0.193	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.009	0.002	35.742	0.108	0.108	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.809	-0.897	38.024	-7.654	-7.654	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.022	0.022	40.182	0.247	0.247	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.041	-0.011	38.798	0.277	0.277	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.021	-0.005	41.663	0.174	0.174	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.076	-0.050	43.465	0.242	0.242	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.043	0.015	44.676	0.181	0.181	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.028	0.009	43.744	0.149	0.149	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.857	0.938	46.178	6.846	6.846	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.009	-0.004	49.515	0.149	0.149	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.056	0.025	49.813	0.136	0.136	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.807	0.907	47.146	6.618	6.618	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.014	-0.008	52.944	0.123	0.123	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.041	-0.029	54.775	0.136	0.136	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.000	-0.021	54.650	0.087	0.087	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.025	0.009	57.113	0.097	0.097	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.792	0.918	55.092	5.666	5.666	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.069	-0.058	53.450	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.841	0.943	50.469	5.770	5.770	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.043	-0.011	44.033	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.024	0.019	44.629	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.815	0.917	37.134	8.148	8.148	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.046	0.007	38.809	0.065	0.065	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.049	-0.028	35.948	-0.174	-0.174	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.023	-0.003	33.016	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.068	-0.005	32.644	-0.236	-0.236	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.030	0.015	32.016	0.202	0.202	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.008	-0.010	34.206	0.020	0.020	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.023	0.020	34.597	0.149	0.149	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.001	-0.002	34.237	0.019	0.019	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.031	0.016	36.229	0.126	0.126	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.840	-0.929	40.024	-7.448	-7.448	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.042	-0.027	41.637	0.041	0.041	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.012	0.005	38.762	0.067	0.067	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.002	0.006	35.251	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.000	0.017	37.541	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.939	0.958	36.615	7.526	7.526	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.014	-0.007	34.420	-0.095	-0.095	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.072	0.039	31.430	-0.216	-0.216	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.006	26.458	0.198	0.198	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.017	0.016	26.891	-0.390	-0.390	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.033	-0.021	27.447	0.066	0.066	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.014	0.002	29.495	0.254	0.254	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.001	0.018	30.677	0.116	0.116	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.025	-0.001	30.744	-0.269	-0.269	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.005	0.003	30.165	0.235	0.235	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.048	-0.031	28.559	0.121	0.121	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.028	0.003	32.154	0.111	0.111	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.812	-0.935	34.938	-8.050	-8.050	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.001	0.008	35.637	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.002	-0.005	35.668	0.245	0.245	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.012	-0.002	38.421	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.029	0.019	39.819	0.158	0.158	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.005	-0.006	42.467	0.088	0.088	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.822	-0.919	46.211	-6.373	-6.373	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.080	-0.050	48.113	0.073	0.073	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.012	-0.009	44.945	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.047	0.018	44.797	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.937	0.992	46.019	5.909	5.909	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.045	-0.023	48.634	0.173	0.173	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.043	-0.043	42.775	0.031	0.031	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.013	0.021	45.840	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.053	-0.035	40.779	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.051	0.030	42.421	0.075	0.075	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.032	0.012	39.331	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.014	-0.031	36.802	0.140	0.140	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.026	-0.035	37.352	0.085	0.085	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.862	-0.882	40.756	-6.807	-6.807	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.022	0.010	43.453	0.045	0.045	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.835	-0.894	46.661	-6.075	-6.075	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.019	-0.052	45.603	0.166	0.166	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.058	-0.023	45.593	0.035	0.035	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.882	0.927	48.179	6.216	6.216	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.011	-0.004	50.020	0.078	0.078	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.016	0.001	49.097	0.071	0.071	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.012	-0.019	50.036	0.052	0.052	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.932	-0.965	53.861	-5.411	-5.411	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.104	-0.036	53.407	0.100	0.100	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.012	-0.028	51.461	0.046	0.046	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.051	0.033	55.330	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.932	-0.969	56.353	-5.311	-5.311	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.769	-0.896	55.463	-5.705	-5.705	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.040	-0.010	50.614	-0.127	-0.127	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.010	0.012	51.232	0.067	0.067	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.069	-0.038	48.172	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.056	0.041	45.082	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.052	-0.024	41.096	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.019	-0.001	40.294	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.747	-0.862	33.349	-9.334	-9.334	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.015	-0.002	37.729	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.039	0.010	32.842	0.067	0.067	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.023	0.006	33.523	-0.108	-0.108	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.031	-0.005	29.727	-0.214	-0.214	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.072	-0.041	28.193	-0.616	-0.616	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.041	-0.010	28.781	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.062	0.035	26.462	-0.145	-0.145	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.036	-0.016	27.133	0.360	0.360	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.018	-0.001	29.320	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.012	0.008	32.514	0.163	0.163	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.016	0.028	35.544	0.054	0.054	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.006	-0.014	38.925	-0.149	-0.149	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.007	-0.019	40.967	0.110	0.110	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.034	0.027	44.196	0.092	0.092	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.002	0.018	40.595	0.109	0.109	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.001	-0.006	40.979	0.097	0.097	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.872	-0.945	45.194	-6.883	-6.883	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.063	0.028	48.208	0.147	0.147	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.036	-0.025	43.695	0.090	0.090	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.795	0.889	48.269	6.276	6.276	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.909	-0.948	50.578	-5.777	-5.777	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.002	-0.003	50.084	0.109	0.109	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.038	-0.034	49.705	0.090	0.090	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.907	-0.946	52.886	-5.776	-5.776	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.060	-0.034	55.852	0.129	0.129	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.042	-0.023	55.517	0.161	0.161	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.019	0.004	57.655	0.038	0.038	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.038	-0.008	52.511	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.033	-0.028	50.863	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.002	0.008	45.849	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.024	-0.029	43.638	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.049	0.013	41.805	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.811	-0.913	37.085	-8.597	-8.597	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.715	-0.829	37.606	-8.302	-8.302	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.066	-0.029	33.629	-0.178	-0.178	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.056	-0.016	28.583	-0.248	-0.248	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.051	-0.012	32.682	-0.226	-0.226	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.048	0.018	34.943	0.068	0.068	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.014	-0.045	35.403	-0.220	-0.220	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.847	0.946	27.387	11.096	11.096	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.004	0.027	33.185	-0.157	-0.157	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.031	0.000	34.740	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.041	-0.017	37.479	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.026	0.011	39.446	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.033	0.015	38.758	0.077	0.077	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.063	0.016	39.514	0.042	0.042	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.025	-0.018	40.066	0.272	0.272	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.028	-0.011	42.955	0.171	0.171	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.109	-0.048	36.866	0.100	0.100	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.027	-0.004	37.373	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.022	43.852	0.146	0.146	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.029	-0.003	45.587	0.174	0.174	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.004	-0.011	46.488	-0.137	-0.137	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.020	0.006	45.305	0.149	0.149	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.788	-0.871	48.308	-6.081	-6.081	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.038	-0.019	47.205	0.050	0.050	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.037	0.019	42.231	-0.136	-0.136	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.073	-0.018	40.466	0.095	0.095	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.031	0.010	38.588	-0.156	-0.156	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.064	-0.003	35.837	0.093	0.093	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.909	0.964	29.114	10.397	10.397	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.061	0.044	31.230	-0.045	-0.045	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.037	-0.008	33.347	0.069	0.069	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.043	0.019	35.143	0.244	0.244	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.006	-0.004	32.533	-0.063	-0.063	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.023	-0.010	29.957	-0.346	-0.346	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.061	-0.021	30.597	-0.141	-0.141	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.047	-0.036	33.348	0.035	0.035	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.015	0.023	35.112	0.279	0.279	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.037	-0.020	36.587	-0.272	-0.272	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.016	-0.021	39.069	0.166	0.166	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.011	-0.019	42.097	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.043	0.003	44.808	0.100	0.100	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.017	0.014	47.553	-0.093	-0.093	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.942	0.973	49.993	6.099	6.099	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.023	0.002	53.720	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.936	-0.990	56.030	-5.632	-5.632	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.006	0.007	52.891	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.012	0.003	49.182	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.927	0.984	53.702	5.340	5.340	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.018	0.002	55.907	0.083	0.083	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.006	0.010	51.031	0.008	0.008	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.016	0.031	54.138	0.082	0.082	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.025	-0.030	53.782	-0.147	-0.147	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.027	-0.024	56.976	0.080	0.080	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.013	0.014	57.753	0.112	0.112	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.013	-0.007	57.882	-0.052	-0.052	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.005	0.011	52.205	-0.047	-0.047	0.000	0.000	0.000	0.000
296	A	296	TYR	0	0.007	-0.003	51.217	-0.126	-0.126	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.049	0.027	46.335	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.005	0.017	48.729	0.081	0.081	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.051	0.005	45.205	-0.124	-0.124	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.019	-0.006	44.807	0.034	0.034	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.014	0.015	40.822	0.065	0.065	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.020	0.021	42.914	-0.195	-0.195	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.051	0.029	43.729	0.151	0.151	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.043	-0.024	39.988	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.047	0.010	42.390	-0.154	-0.154	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.017	0.014	36.948	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.026	0.002	37.695	-0.206	-0.206	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.028	0.006	38.675	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.005	-0.001	39.579	0.023	0.023	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.012	0.012	34.570	-0.061	-0.061	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.067	0.044	35.849	-0.197	-0.197	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.008	-0.017	37.797	0.048	0.048	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.819	-0.919	36.988	-8.124	-8.124	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.006	0.008	33.373	-0.301	-0.301	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.028	0.009	35.549	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.048	-0.019	38.316	0.110	0.110	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.071	-0.052	33.939	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.056	0.001	33.084	-0.183	-0.183	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.012	-0.011	36.681	0.184	0.184	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.036	0.006	37.528	-0.252	-0.252	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.826	-0.900	36.961	-8.196	-8.196	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.031	-0.029	33.279	-0.281	-0.281	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.040	-0.031	32.676	-0.217	-0.217	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.000	0.018	34.050	-0.100	-0.100	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.784	-0.862	29.097	-10.958	-10.958	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.039	-0.027	29.109	-0.384	-0.384	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.797	-0.889	29.465	-9.733	-9.733	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.802	0.862	27.860	10.801	10.801	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.821	0.888	24.618	11.756	11.756	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.002	0.009	25.627	-0.533	-0.533	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.868	-0.923	27.028	-10.010	-10.010	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.059	-0.030	24.442	-0.097	-0.097	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.004	-0.003	20.579	-0.474	-0.474	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.801	-0.883	23.468	-10.839	-10.839	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.016	-0.009	25.837	-0.095	-0.095	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.005	-0.004	22.050	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.019	-0.017	19.434	-0.497	-0.497	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.898	0.943	22.028	10.681	10.681	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.828	0.906	23.766	11.383	11.383	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.028	0.011	18.871	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.032	0.007	20.441	-0.298	-0.298	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.870	-0.925	21.692	-10.956	-10.956	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.770	0.886	19.168	16.021	16.021	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.023	-0.020	17.837	0.397	0.397	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.009	0.007	20.805	0.022	0.022	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.057	-0.038	18.304	0.135	0.135	0.000	0.000	0.000	0.000
347	A	347	PRO	0	-0.021	-0.014	21.883	0.169	0.169	0.000	0.000	0.000	0.000
348	A	348	HIS	0	-0.083	-0.050	23.049	-0.448	-0.448	0.000	0.000	0.000	0.000
349	A	349	HIS	0	0.054	0.045	24.877	0.389	0.389	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.048	-0.037	24.823	-0.469	-0.469	0.000	0.000	0.000	0.000
351	A	351	ASN	0	-0.045	-0.016	27.577	0.570	0.570	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.787	0.851	28.902	9.681	9.681	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.002	0.002	31.336	0.348	0.348	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.018	0.028	33.399	-0.093	-0.093	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.081	-0.080	30.023	-0.304	-0.304	0.000	0.000	0.000	0.000
356	A	356	MET	0	-0.045	-0.006	28.780	-0.364	-0.364	0.000	0.000	0.000	0.000
357	A	357	ILE	0	0.064	0.021	24.863	0.252	0.252	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.000	-0.001	24.539	-0.441	-0.441	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.009	0.013	20.790	0.415	0.415	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.001	0.011	22.603	-0.408	-0.408	0.000	0.000	0.000	0.000
361	A	361	PHE	0	0.018	0.003	17.434	0.086	0.086	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.003	-0.026	22.232	0.102	0.102	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.823	-0.910	25.772	-11.037	-11.037	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.952	-0.977	28.646	-9.051	-9.051	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.005	-0.017	30.389	-0.209	-0.209	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.017	0.012	28.263	0.271	0.271	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.048	0.027	31.670	-0.036	-0.036	0.000	0.000	0.000	0.000
368	A	368	ASN	0	0.016	0.001	33.914	0.041	0.041	0.000	0.000	0.000	0.000
369	A	369	TYR	0	0.062	-0.024	29.145	-0.072	-0.072	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.938	-0.955	31.501	-8.853	-8.853	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.109	0.061	31.752	-0.200	-0.200	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.012	0.016	28.270	-0.313	-0.313	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.778	0.891	27.075	8.735	8.735	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.016	0.040	27.688	-0.231	-0.231	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.061	-0.038	23.187	-0.275	-0.275	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.011	0.000	20.056	-0.272	-0.272	0.000	0.000	0.000	0.000
377	A	377	LEU	0	0.024	-0.008	19.442	-0.709	-0.709	0.000	0.000	0.000	0.000
378	A	378	GLN	0	-0.026	-0.005	16.378	-0.996	-0.996	0.000	0.000	0.000	0.000
379	A	379	PHE	0	0.023	0.012	15.031	-0.785	-0.785	0.000	0.000	0.000	0.000
380	A	380	PHE	0	0.038	0.030	15.190	-1.090	-1.090	0.000	0.000	0.000	0.000
381	A	381	ALA	0	-0.003	-0.011	13.386	-1.055	-1.055	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.025	-0.006	10.663	-1.726	-1.726	0.000	0.000	0.000	0.000
383	A	383	TYR	0	0.064	0.022	10.286	-2.086	-2.086	0.000	0.000	0.000	0.000
384	A	384	TYR	0	-0.029	-0.041	11.617	-2.045	-2.045	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.924	0.941	6.196	24.905	24.905	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.782	-0.853	6.572	-41.967	-41.967	0.000	0.000	0.000	0.000
387	A	387	MET	0	-0.016	-0.001	8.222	-3.016	-3.016	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.006	0.009	7.451	-0.849	-0.849	0.000	0.000	0.000	0.000
391	A	391	GLY	0	-0.019	0.001	7.398	1.780	1.780	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.022	-0.019	9.281	3.028	3.028	0.000	0.000	0.000	0.000
393	A	393	PHE	0	-0.011	-0.005	12.662	-0.586	-0.586	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.061	0.032	14.694	1.516	1.516	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.059	0.026	16.451	-0.653	-0.653	0.000	0.000	0.000	0.000
396	A	396	PRO	0	-0.030	0.008	15.621	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.032	-0.049	17.294	0.670	0.670	0.000	0.000	0.000	0.000
398	A	398	GLN	0	0.010	-0.001	20.300	-0.284	-0.284	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.062	-0.030	21.424	0.318	0.318	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.858	-0.942	22.485	-11.811	-11.811	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.000	-0.002	23.901	-0.087	-0.087	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.041	-0.017	19.904	-0.494	-0.494	0.000	0.000	0.000	0.000
403	A	403	PHE	0	-0.052	-0.034	23.021	0.794	0.794	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.023	0.019	23.311	-0.550	-0.550	0.000	0.000	0.000	0.000
405	A	405	SER	0	0.014	-0.019	24.215	0.417	0.417	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.028	-0.043	26.602	-0.271	-0.271	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.027	-0.003	24.372	0.139	0.139	0.000	0.000	0.000	0.000
408	A	408	HIS	0	0.015	0.041	20.194	0.120	0.120	0.000	0.000	0.000	0.000
409	A	409	SER	0	-0.034	-0.036	21.026	0.534	0.534	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.760	-0.885	22.353	-12.248	-12.248	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.000	0.003	19.223	-0.293	-0.293	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.738	-0.819	17.683	-17.322	-17.322	0.000	0.000	0.000	0.000
413	A	413	ILE	0	0.014	0.019	17.748	-0.848	-0.848	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.896	-0.947	18.546	-15.762	-15.762	0.000	0.000	0.000	0.000
415	A	415	ALA	0	-0.006	-0.005	13.985	-0.686	-0.686	0.000	0.000	0.000	0.000
416	A	416	THR	0	0.007	-0.006	14.074	-1.657	-1.657	0.000	0.000	0.000	0.000
417	A	417	ILE	0	0.002	0.008	15.862	-0.391	-0.391	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.017	-0.006	14.206	-0.206	-0.206	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.005	0.001	11.588	-0.922	-0.922	0.000	0.000	0.000	0.000
420	A	420	ALA	0	0.019	-0.005	12.486	-0.622	-0.622	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.799	-0.877	15.463	-16.529	-16.529	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.011	0.000	9.581	0.169	0.169	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.006	0.001	11.313	-0.292	-0.292	0.000	0.000	0.000	0.000
424	A	424	MET	0	-0.046	-0.016	12.330	0.562	0.562	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.096	-0.051	12.974	0.382	0.382	0.000	0.000	0.000	0.000
426	A	426	LYS	1	0.803	0.887	5.988	33.710	33.710	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.061	-0.029	12.172	-0.179	-0.179	0.000	0.000	0.000	0.000
428	A	428	LYS	0	-0.077	-0.012	14.687	-2.285	-2.285	0.000	0.000	0.000	0.000

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