FMO DATABASE

FMODB ID: RQKL8

Calculation Name: 1HKV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HKV

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIU7

Base Structure: X-ray

Registration Date: 2025-10-03

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	446
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7468187.796145
FMO2-HF: Nuclear repulsion	7302671.591934
FMO2-HF: Total energy	-165516.20421
FMO2-MP2: Total energy	-166001.771684

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-136.905	-129.249	0.843	-3.285	-5.21	-0.015

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.900

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	4	LEU	0	0.000	-0.006	3.547	7.345	9.230	-0.014	-0.839	-1.032	-0.003
4	A	5	LEU	0	-0.035	-0.004	2.517	2.610	3.762	0.478	-0.504	-1.126	-0.004
5	A	6	HIS	0	-0.004	-0.005	4.739	8.327	8.459	-0.001	-0.013	-0.118	0.000
359	A	360	VAL	0	0.017	0.016	3.820	-2.492	-2.392	0.000	-0.017	-0.082	0.000
360	A	361	SER	0	-0.059	-0.066	4.667	3.831	3.932	-0.001	-0.011	-0.089	0.000
361	A	362	ASP	-1	-0.914	-0.960	2.718	-69.899	-66.616	0.366	-1.723	-1.926	-0.007
362	A	363	ALA	0	-0.059	-0.013	3.668	0.944	1.620	0.017	-0.140	-0.552	-0.001
363	A	364	PRO	0	0.011	0.004	4.265	-7.098	-6.837	-0.001	-0.028	-0.231	0.000
364	A	365	PRO	0	-0.013	-0.004	4.172	3.326	3.392	-0.001	-0.010	-0.054	0.000
6	A	7	LEU	0	0.041	0.027	7.809	0.291	0.291	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.037	0.025	11.265	0.688	0.688	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.030	0.002	14.022	0.964	0.964	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.046	-0.022	16.766	0.059	0.059	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.063	-0.019	16.691	0.776	0.776	0.000	0.000	0.000	0.000
11	A	12	TRP	0	-0.075	-0.051	13.469	0.441	0.441	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.016	0.004	17.620	0.357	0.357	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.824	0.887	18.842	11.952	11.952	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.088	-0.041	20.113	-0.381	-0.381	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.035	-0.028	15.117	-0.447	-0.447	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.033	-0.016	14.441	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.848	0.910	7.563	33.791	33.791	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.799	-0.890	12.349	-18.186	-18.186	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.930	-0.967	11.910	-20.548	-20.548	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.046	-0.026	12.534	-1.021	-1.021	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.028	-0.019	9.305	-1.184	-1.184	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.031	0.001	9.504	-2.404	-2.404	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.022	0.000	10.621	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	25	CYS	0	-0.032	0.003	13.008	1.067	1.067	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.036	0.009	16.594	-0.491	-0.491	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.012	0.000	19.461	0.590	0.590	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.001	0.000	20.253	0.644	0.644	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.010	0.002	21.077	0.114	0.114	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.067	0.014	17.207	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.007	-0.017	15.558	0.857	0.857	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.008	-0.008	15.763	0.653	0.653	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.039	-0.015	18.484	0.356	0.356	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.026	0.012	20.881	0.656	0.656	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.011	-0.001	20.556	0.561	0.561	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.064	-0.026	21.609	0.717	0.717	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.871	-0.923	24.629	-11.302	-11.302	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.032	-0.024	25.889	0.665	0.665	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.025	0.037	25.753	0.363	0.363	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.077	-0.041	21.217	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.041	0.003	23.839	0.375	0.375	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.058	-0.017	22.975	0.594	0.594	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.015	0.000	23.220	-0.552	-0.552	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.002	0.002	21.419	0.409	0.409	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.004	-0.013	23.143	-0.401	-0.401	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.740	-0.866	22.495	-13.412	-13.412	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.799	-0.879	24.798	-9.657	-9.657	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.861	-0.943	26.491	-11.109	-11.109	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.810	-0.866	23.275	-13.282	-13.282	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.079	0.030	25.963	0.321	0.321	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.742	0.834	28.956	9.639	9.639	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.026	-0.013	27.639	0.378	0.378	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.887	0.937	23.090	13.279	13.279	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.064	-0.012	30.028	0.346	0.346	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.837	0.893	31.619	9.971	9.971	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.837	-0.899	28.069	-11.354	-11.354	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.023	-0.030	32.722	0.145	0.145	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.004	-0.009	34.721	0.250	0.250	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.042	-0.019	35.623	0.248	0.248	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.038	-0.006	34.773	0.194	0.194	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.036	0.007	36.114	0.133	0.133	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.010	0.008	40.018	0.261	0.261	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.016	-0.020	41.685	0.196	0.196	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.054	0.025	40.473	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.037	0.011	41.432	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.063	-0.036	42.782	0.272	0.272	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.037	0.022	37.271	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	68	HIS	1	0.836	0.927	40.349	7.588	7.588	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.011	-0.013	33.227	-0.264	-0.264	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.007	-0.003	36.823	0.223	0.223	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.027	0.011	36.555	-0.279	-0.279	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.944	0.960	36.645	8.483	8.483	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.048	-0.006	32.222	-0.179	-0.179	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.070	0.030	31.408	-0.307	-0.307	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.033	0.037	33.581	0.082	0.082	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.006	0.019	34.410	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.077	0.015	37.343	0.049	0.049	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.749	-0.843	34.895	-8.747	-8.747	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.014	0.008	33.086	0.045	0.045	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.005	0.002	35.761	0.051	0.051	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.837	0.878	36.890	8.587	8.587	0.000	0.000	0.000	0.000
81	A	82	TRP	0	-0.042	-0.032	30.248	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.008	0.001	35.353	0.020	0.020	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.028	-0.007	38.384	0.173	0.173	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.757	-0.849	38.027	-8.283	-8.283	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.793	-0.862	34.943	-9.103	-9.103	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.019	-0.011	38.305	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.040	0.002	36.171	0.125	0.125	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.004	0.017	40.811	0.193	0.193	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.031	-0.002	39.901	-0.285	-0.285	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.807	-0.917	41.238	-7.390	-7.390	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.028	-0.025	41.518	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.055	-0.047	42.545	0.143	0.143	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.016	0.014	44.159	0.136	0.136	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.036	0.004	46.626	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.010	0.002	45.503	0.038	0.038	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.843	-0.927	41.152	-7.958	-7.958	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.023	0.017	43.753	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.016	0.005	46.895	0.043	0.043	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.017	-0.011	40.764	0.019	0.019	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.015	0.008	43.585	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.004	-0.013	44.496	0.038	0.038	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.063	-0.016	43.863	0.164	0.164	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.074	-0.035	42.320	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.048	-0.019	44.274	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.038	-0.019	41.686	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.004	0.002	45.719	0.129	0.129	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.044	0.023	48.178	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.868	-0.946	50.279	-6.463	-6.463	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.749	0.870	42.560	7.350	7.350	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.030	-0.003	45.654	-0.215	-0.215	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.012	0.000	45.700	0.216	0.216	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.056	-0.015	46.198	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.025	-0.017	44.403	0.191	0.191	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.040	0.002	46.835	0.032	0.032	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.016	0.018	47.337	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.065	-0.044	49.658	0.207	0.207	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.799	0.913	49.782	6.448	6.448	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.009	-0.033	52.785	0.178	0.178	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.054	0.008	55.169	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.021	0.026	55.136	0.054	0.054	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.798	-0.874	49.973	-6.483	-6.483	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.020	0.010	53.745	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.005	-0.012	55.865	0.060	0.060	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.050	-0.033	53.915	0.034	0.034	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.002	0.007	52.865	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.029	0.012	54.117	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.913	0.968	57.485	5.658	5.658	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.047	-0.028	52.965	0.034	0.034	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.025	0.023	54.440	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.043	-0.035	50.691	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.044	51.354	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	133	HIS	1	0.840	0.912	49.835	6.390	6.390	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.032	0.021	50.778	-0.095	-0.095	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.009	0.018	47.495	0.099	0.099	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.044	-0.016	50.548	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.793	-0.929	49.557	-6.726	-6.726	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.010	-0.007	52.536	0.063	0.063	0.000	0.000	0.000	0.000
138	A	139	MET	0	0.025	0.012	56.034	0.029	0.029	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.045	0.017	58.567	0.054	0.054	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.805	-0.886	53.479	-6.163	-6.163	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.041	0.021	57.657	0.031	0.031	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.852	-0.926	59.795	-5.106	-5.106	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.878	0.951	56.648	5.703	5.703	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.024	0.001	56.441	0.031	0.031	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.784	-0.850	59.994	-4.978	-4.978	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.021	0.004	63.394	0.061	0.061	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.022	0.010	59.394	0.026	0.026	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.012	-0.002	60.953	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.009	-0.007	62.652	0.041	0.041	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-1.005	-1.009	65.472	-4.878	-4.878	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.067	-0.030	62.593	0.033	0.033	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.021	0.005	64.564	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.078	-0.036	59.962	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.002	0.000	61.555	0.026	0.026	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.031	-0.028	54.817	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.789	-0.864	54.879	-5.766	-5.766	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.029	-0.016	54.121	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.016	0.018	49.181	0.026	0.026	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.009	0.009	52.589	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.923	0.978	43.491	7.187	7.187	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.036	-0.014	49.142	0.134	0.134	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.007	0.015	47.269	-0.134	-0.134	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.013	-0.010	46.110	0.168	0.168	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.006	0.020	46.747	0.043	0.043	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.039	-0.030	41.519	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.840	-0.882	38.038	-8.523	-8.523	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.020	-0.004	36.369	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	169	HIS	1	0.761	0.838	31.902	9.369	9.369	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.002	0.006	27.424	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	171	HIS	1	0.780	0.847	27.258	11.489	11.489	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.907	-0.937	31.336	-9.509	-9.509	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.023	-0.028	34.562	0.009	0.009	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.026	0.029	37.810	0.130	0.130	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.031	0.009	40.629	0.100	0.100	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.059	-0.036	44.312	0.073	0.073	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.004	-0.009	46.993	0.051	0.051	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.013	-0.013	50.187	0.088	0.088	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.790	-0.896	44.883	-7.331	-7.331	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.947	-0.957	47.390	-6.586	-6.586	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.020	-0.035	44.094	-0.186	-0.186	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.860	0.917	44.298	7.410	7.410	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.078	-0.035	43.112	0.031	0.031	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.029	0.019	48.166	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.059	-0.024	50.635	0.099	0.099	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.042	0.028	52.460	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.046	0.012	52.370	0.139	0.139	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.005	0.010	53.929	0.128	0.128	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.030	-0.018	55.720	0.077	0.077	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.027	0.017	58.070	0.102	0.102	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.017	-0.009	56.641	0.061	0.061	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.043	0.014	54.779	0.038	0.038	0.000	0.000	0.000	0.000
192	A	193	MET	0	0.029	0.020	56.768	0.036	0.036	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.032	-0.016	59.925	0.080	0.080	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.049	0.021	57.771	0.070	0.070	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.013	0.010	57.932	0.025	0.025	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.774	0.842	60.329	5.147	5.147	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.784	0.864	62.294	5.145	5.145	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.011	-0.020	58.711	0.053	0.053	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.007	-0.008	61.679	0.045	0.045	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.035	-0.006	64.688	0.089	0.089	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.080	-0.056	63.906	0.083	0.083	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.872	-0.937	66.186	-4.773	-4.773	0.000	0.000	0.000	0.000
203	A	204	HIS	1	0.859	0.934	64.488	4.859	4.859	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.000	0.018	59.516	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.855	0.897	57.614	5.663	5.663	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.001	0.009	55.679	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.006	-0.017	53.623	0.070	0.070	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.017	-0.011	52.139	-0.077	-0.077	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.043	-0.010	51.286	0.081	0.081	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.013	-0.023	43.779	0.025	0.025	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.004	-0.005	45.654	0.060	0.060	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.007	-0.002	37.420	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.034	0.034	39.164	0.048	0.048	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.040	0.027	36.988	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.106	-0.067	32.640	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	217	GLN	0	0.045	0.010	25.752	0.205	0.205	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.021	0.022	30.092	-0.231	-0.231	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.002	-0.016	25.480	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.798	-0.869	30.659	-10.304	-10.304	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.011	-0.015	33.859	0.074	0.074	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.842	-0.913	37.285	-8.546	-8.546	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.000	0.000	38.297	0.235	0.235	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.002	-0.030	35.840	0.196	0.196	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.916	-0.943	41.089	-7.452	-7.452	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.015	-0.004	43.086	0.274	0.274	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.003	-0.006	43.587	0.213	0.213	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.039	0.019	44.951	0.203	0.203	0.000	0.000	0.000	0.000
228	A	229	HIS	1	0.860	0.917	46.720	6.761	6.761	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.753	0.869	47.265	7.123	7.123	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.009	-0.003	47.814	0.159	0.159	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.014	-0.003	49.737	0.153	0.153	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.008	0.000	52.306	0.144	0.144	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.000	-0.002	54.109	0.136	0.136	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.004	-0.015	53.175	0.117	0.117	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.907	0.952	56.106	5.856	5.856	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.863	-0.921	58.540	-5.484	-5.484	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.056	-0.031	58.508	0.112	0.112	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.012	0.013	59.956	0.095	0.095	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.027	-0.009	62.559	0.097	0.097	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.840	-0.869	64.429	-4.930	-4.930	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.060	-0.048	64.264	0.092	0.092	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.078	0.066	66.084	0.033	0.033	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.043	-0.041	63.420	-0.068	-0.068	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.904	-0.947	64.557	-4.824	-4.824	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.847	0.919	64.765	4.859	4.859	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.033	0.002	59.909	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.023	-0.001	59.733	-0.112	-0.112	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.020	-0.009	58.629	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.063	-0.009	54.967	-0.109	-0.109	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.024	0.010	54.318	-0.052	-0.052	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.043	-0.018	48.588	-0.147	-0.147	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.015	-0.010	46.920	0.100	0.100	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.847	-0.940	44.009	-7.576	-7.576	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.010	-0.014	42.135	0.075	0.075	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.034	0.030	41.348	-0.170	-0.170	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.031	0.020	37.383	-0.136	-0.136	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.039	-0.034	34.654	0.019	0.019	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.008	-0.001	32.659	-0.294	-0.294	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.040	-0.008	29.125	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.042	-0.020	24.639	0.093	0.093	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.016	-0.023	20.558	0.274	0.274	0.000	0.000	0.000	0.000
262	A	263	TYR	0	-0.044	-0.007	21.076	0.235	0.235	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.014	-0.003	16.978	-1.055	-1.055	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.000	-0.024	13.739	0.602	0.602	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.005	0.001	16.757	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.829	-0.879	19.095	-13.997	-13.997	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.829	-0.893	22.049	-13.188	-13.188	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.011	0.013	23.902	0.609	0.609	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.008	0.007	26.509	-0.251	-0.251	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.018	0.001	27.216	0.055	0.055	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.033	0.013	29.097	0.405	0.405	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.041	0.006	31.692	0.335	0.335	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.879	-0.932	31.141	-10.092	-10.092	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.014	-0.004	32.748	0.268	0.268	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.022	0.015	34.810	0.259	0.259	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.015	0.011	37.221	0.281	0.281	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.866	0.942	33.477	9.891	9.891	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.027	0.000	37.610	0.210	0.210	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.007	0.000	40.898	0.219	0.219	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.037	-0.014	42.075	0.222	0.222	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.036	0.033	41.422	0.193	0.193	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.006	0.005	44.826	0.179	0.179	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.067	-0.024	46.954	0.211	0.211	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.856	-0.921	47.076	-6.720	-6.720	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.869	-0.926	48.559	-6.541	-6.541	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.047	-0.043	50.539	0.156	0.156	0.000	0.000	0.000	0.000
287	A	288	THR	0	-0.011	-0.023	52.320	0.164	0.164	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.024	-0.010	53.145	0.155	0.155	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.069	-0.036	55.001	0.076	0.076	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.039	-0.011	56.922	0.104	0.104	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.030	-0.018	55.962	0.104	0.104	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.010	-0.006	55.750	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.002	-0.006	50.347	-0.036	-0.036	0.000	0.000	0.000	0.000
294	A	295	PRO	0	-0.002	0.009	50.338	0.013	0.013	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.821	0.911	47.771	6.606	6.606	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.048	0.028	41.446	0.023	0.023	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.057	-0.025	43.512	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.020	0.023	38.066	-0.063	-0.063	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.769	-0.862	39.492	-7.604	-7.604	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.025	-0.010	34.025	-0.199	-0.199	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.045	0.017	34.069	0.078	0.078	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.897	0.917	28.135	10.828	10.828	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.021	0.006	28.777	-0.375	-0.375	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.018	0.005	29.453	-0.132	-0.132	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.021	-0.005	28.843	-0.301	-0.301	0.000	0.000	0.000	0.000
306	A	307	GLY	0	-0.028	-0.009	26.398	-0.214	-0.214	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.039	-0.007	22.257	-0.260	-0.260	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.048	0.043	21.733	-0.633	-0.633	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.062	-0.028	23.131	0.262	0.262	0.000	0.000	0.000	0.000
310	A	311	ILE	0	0.008	0.018	17.861	-0.412	-0.412	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.020	0.015	20.578	0.629	0.629	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.019	-0.002	17.446	-0.998	-0.998	0.000	0.000	0.000	0.000
313	A	314	TYR	0	-0.047	-0.078	18.808	0.837	0.837	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.876	-0.931	18.412	-15.286	-15.286	0.000	0.000	0.000	0.000
315	A	316	VAL	0	-0.030	-0.024	15.594	0.506	0.506	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.078	0.044	18.972	0.176	0.176	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.094	-0.067	21.166	0.669	0.669	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.008	0.019	15.884	-0.380	-0.380	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.934	0.964	18.957	12.814	12.814	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.807	-0.883	17.054	-17.570	-17.570	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.034	-0.024	19.635	0.825	0.825	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.883	-0.920	21.022	-12.565	-12.565	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.059	-0.049	20.686	0.291	0.291	0.000	0.000	0.000	0.000
324	A	325	SER	0	-0.009	-0.007	23.391	0.232	0.232	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.018	0.009	24.715	-0.087	-0.087	0.000	0.000	0.000	0.000
326	A	327	THR	0	-0.031	-0.018	21.487	0.063	0.063	0.000	0.000	0.000	0.000
327	A	328	ALA	0	-0.002	0.016	19.390	-0.668	-0.668	0.000	0.000	0.000	0.000
328	A	329	HIS	0	-0.007	-0.013	17.579	1.005	1.005	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.879	0.942	16.956	14.652	14.652	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.806	0.880	12.893	21.347	21.347	0.000	0.000	0.000	0.000
331	A	332	TYR	0	0.001	-0.003	16.417	-0.238	-0.238	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.005	-0.010	14.902	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.006	0.007	18.373	0.152	0.152	0.000	0.000	0.000	0.000
334	A	335	VAL	0	-0.051	-0.032	19.030	-0.349	-0.349	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.825	-0.913	21.753	-12.154	-12.154	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.013	0.016	23.990	0.586	0.586	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.013	-0.019	25.862	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	339	MET	0	-0.082	-0.016	26.736	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.025	-0.021	29.403	0.211	0.211	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.795	-0.888	25.584	-12.226	-12.226	0.000	0.000	0.000	0.000
341	A	342	ASN	0	0.062	0.021	23.173	0.385	0.385	0.000	0.000	0.000	0.000
342	A	343	ILE	0	0.048	0.030	27.136	-0.243	-0.243	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.899	0.950	25.612	12.153	12.153	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.041	-0.035	23.343	0.179	0.179	0.000	0.000	0.000	0.000
345	A	346	ALA	0	-0.010	0.006	26.295	0.045	0.045	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.049	-0.022	29.283	0.240	0.240	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.039	-0.034	29.518	0.249	0.249	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.021	0.027	27.715	-0.048	-0.048	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.057	-0.019	25.471	-0.314	-0.314	0.000	0.000	0.000	0.000
350	A	351	GLN	0	-0.010	-0.010	20.472	-0.374	-0.374	0.000	0.000	0.000	0.000
351	A	352	TYR	0	-0.008	-0.023	19.334	0.626	0.626	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.783	-0.875	13.470	-25.186	-25.186	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.032	-0.019	13.570	1.113	1.113	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.838	0.906	8.711	27.839	27.839	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.025	0.003	7.459	2.117	2.117	0.000	0.000	0.000	0.000
356	A	357	VAL	0	-0.011	-0.018	9.508	-2.051	-2.051	0.000	0.000	0.000	0.000
357	A	358	SER	0	0.011	0.006	11.949	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	ARG	1	0.788	0.882	9.050	28.370	28.370	0.000	0.000	0.000	0.000
365	A	366	VAL	0	0.011	0.002	6.835	2.519	2.519	0.000	0.000	0.000	0.000
366	A	367	PRO	0	-0.020	0.003	10.651	-0.180	-0.180	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.010	-0.011	13.484	0.969	0.969	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.786	0.877	15.323	15.031	15.031	0.000	0.000	0.000	0.000
369	A	370	LEU	0	0.004	0.024	17.058	-0.299	-0.299	0.000	0.000	0.000	0.000
370	A	371	VAL	0	-0.033	-0.021	18.889	0.651	0.651	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.088	0.037	22.400	-0.428	-0.428	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.905	0.965	25.094	10.931	10.931	0.000	0.000	0.000	0.000
373	A	374	HIS	0	-0.028	0.005	27.692	0.205	0.205	0.000	0.000	0.000	0.000
374	A	375	CYS	0	-0.077	-0.036	30.481	-0.095	-0.095	0.000	0.000	0.000	0.000
375	A	376	GLU	-1	-0.850	-0.915	31.476	-9.157	-9.157	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.013	-0.020	29.343	-0.304	-0.304	0.000	0.000	0.000	0.000
377	A	378	GLY	0	0.011	0.011	28.322	-0.340	-0.340	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.756	-0.864	27.891	-11.807	-11.807	0.000	0.000	0.000	0.000
379	A	380	ILE	0	-0.053	-0.029	22.536	-0.560	-0.560	0.000	0.000	0.000	0.000
380	A	381	ILE	0	0.018	0.020	21.560	0.259	0.259	0.000	0.000	0.000	0.000
381	A	382	VAL	0	0.001	0.002	17.072	0.024	0.024	0.000	0.000	0.000	0.000
382	A	383	ARG	1	0.962	0.988	19.404	12.364	12.364	0.000	0.000	0.000	0.000
383	A	384	ASP	-1	-0.849	-0.924	17.848	-14.974	-14.974	0.000	0.000	0.000	0.000
384	A	385	THR	0	0.031	0.020	13.484	-0.673	-0.673	0.000	0.000	0.000	0.000
385	A	386	TRP	0	0.009	0.002	8.993	0.658	0.658	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.005	-0.001	9.807	-0.744	-0.744	0.000	0.000	0.000	0.000
387	A	388	PRO	0	0.024	0.013	5.823	-0.027	-0.027	0.000	0.000	0.000	0.000
388	A	389	ASP	-1	-0.815	-0.902	7.551	-20.333	-20.333	0.000	0.000	0.000	0.000
389	A	390	ASP	-1	-0.790	-0.862	8.375	-28.877	-28.877	0.000	0.000	0.000	0.000
390	A	391	ILE	0	-0.050	-0.011	10.737	0.914	0.914	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.844	0.923	11.954	23.256	23.256	0.000	0.000	0.000	0.000
392	A	393	PRO	0	-0.002	-0.019	15.691	-0.295	-0.295	0.000	0.000	0.000	0.000
393	A	394	GLY	0	0.058	0.044	18.585	-0.115	-0.115	0.000	0.000	0.000	0.000
394	A	395	ASP	-1	-0.821	-0.893	13.214	-23.397	-23.397	0.000	0.000	0.000	0.000
395	A	396	LEU	0	0.014	0.006	14.904	0.742	0.742	0.000	0.000	0.000	0.000
396	A	397	VAL	0	-0.013	-0.020	13.045	-2.011	-2.011	0.000	0.000	0.000	0.000
397	A	398	ALA	0	0.027	0.019	14.293	1.509	1.509	0.000	0.000	0.000	0.000
398	A	399	VAL	0	-0.011	-0.014	15.221	-1.281	-1.281	0.000	0.000	0.000	0.000
399	A	400	ALA	0	0.037	0.013	16.549	0.757	0.757	0.000	0.000	0.000	0.000
400	A	401	ALA	0	0.027	0.008	18.501	0.576	0.576	0.000	0.000	0.000	0.000
401	A	402	THR	0	-0.016	-0.033	21.521	0.603	0.603	0.000	0.000	0.000	0.000
402	A	403	GLY	0	0.024	0.023	24.064	0.508	0.508	0.000	0.000	0.000	0.000
403	A	404	ALA	0	-0.069	-0.032	26.801	0.526	0.526	0.000	0.000	0.000	0.000
404	A	405	TYR	0	-0.042	-0.040	28.640	-0.070	-0.070	0.000	0.000	0.000	0.000
405	A	406	CYS	0	-0.047	0.009	26.677	0.026	0.026	0.000	0.000	0.000	0.000
406	A	407	TYR	0	0.087	0.036	29.222	0.414	0.414	0.000	0.000	0.000	0.000
407	A	408	SER	0	-0.039	-0.023	31.264	0.235	0.235	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.058	-0.016	32.337	0.332	0.332	0.000	0.000	0.000	0.000
409	A	410	SER	0	-0.019	0.011	32.008	0.046	0.046	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.038	-0.032	33.401	0.397	0.397	0.000	0.000	0.000	0.000
411	A	412	ARG	1	0.871	0.908	34.209	7.917	7.917	0.000	0.000	0.000	0.000
412	A	413	TYR	0	-0.026	-0.030	33.491	0.341	0.341	0.000	0.000	0.000	0.000
413	A	414	ASN	0	0.001	-0.023	34.188	-0.446	-0.446	0.000	0.000	0.000	0.000
414	A	415	MET	0	0.022	0.018	36.090	-0.066	-0.066	0.000	0.000	0.000	0.000
415	A	416	VAL	0	-0.016	-0.001	30.213	-0.034	-0.034	0.000	0.000	0.000	0.000
416	A	417	GLY	0	0.020	0.009	33.585	0.051	0.051	0.000	0.000	0.000	0.000
417	A	418	ARG	1	0.830	0.903	32.249	8.503	8.503	0.000	0.000	0.000	0.000
418	A	419	PRO	0	0.020	0.000	27.441	0.148	0.148	0.000	0.000	0.000	0.000
419	A	420	ALA	0	0.007	0.020	28.531	0.314	0.314	0.000	0.000	0.000	0.000
420	A	421	VAL	0	-0.006	-0.008	28.076	-0.448	-0.448	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.011	0.011	26.358	0.451	0.451	0.000	0.000	0.000	0.000
422	A	423	ALA	0	-0.025	0.004	26.964	-0.346	-0.346	0.000	0.000	0.000	0.000
423	A	424	VAL	0	-0.006	-0.011	22.923	0.217	0.217	0.000	0.000	0.000	0.000
424	A	425	HIS	0	0.040	0.004	26.406	-0.299	-0.299	0.000	0.000	0.000	0.000
425	A	426	ALA	0	-0.004	-0.004	26.437	0.173	0.173	0.000	0.000	0.000	0.000
426	A	427	GLY	0	0.024	0.021	24.920	0.376	0.376	0.000	0.000	0.000	0.000
427	A	428	ASN	0	-0.083	-0.037	25.965	0.255	0.255	0.000	0.000	0.000	0.000
428	A	429	ALA	0	0.050	0.019	26.277	-0.182	-0.182	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.797	0.876	28.194	10.188	10.188	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.001	0.003	30.390	-0.229	-0.229	0.000	0.000	0.000	0.000
431	A	432	VAL	0	-0.051	-0.018	31.631	0.296	0.296	0.000	0.000	0.000	0.000
432	A	433	LEU	0	-0.017	-0.013	32.408	0.353	0.353	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.816	0.866	32.342	7.926	7.926	0.000	0.000	0.000	0.000
434	A	435	ARG	1	0.833	0.909	27.401	11.037	11.037	0.000	0.000	0.000	0.000
435	A	436	GLU	-1	-0.813	-0.868	33.145	-8.328	-8.328	0.000	0.000	0.000	0.000
436	A	437	THR	0	-0.008	-0.038	35.221	-0.134	-0.134	0.000	0.000	0.000	0.000
437	A	438	VAL	0	0.037	-0.004	37.886	0.036	0.036	0.000	0.000	0.000	0.000
438	A	439	ASP	-1	-0.850	-0.919	40.268	-7.252	-7.252	0.000	0.000	0.000	0.000
439	A	440	ASP	-1	-0.761	-0.815	39.379	-7.946	-7.946	0.000	0.000	0.000	0.000
440	A	441	LEU	0	-0.085	-0.037	37.432	0.092	0.092	0.000	0.000	0.000	0.000
441	A	442	LEU	0	0.024	0.016	41.436	0.086	0.086	0.000	0.000	0.000	0.000
442	A	443	SER	0	-0.074	-0.037	43.869	0.186	0.186	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.046	-0.027	44.596	0.118	0.118	0.000	0.000	0.000	0.000
444	A	445	GLU	-1	-0.989	-0.984	47.602	-6.647	-6.647	0.000	0.000	0.000	0.000
445	A	446	VAL	0	-0.031	-0.010	49.566	0.063	0.063	0.000	0.000	0.000	0.000
446	A	447	ARG	0	-0.006	-0.002	53.287	0.180	0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)