FMO DATABASE

FMODB ID: VVM21

Calculation Name: 1YAA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | maleic acid

Ligand 3-letter code: PLP | MAE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YAA

Chain ID: A

ChEMBL ID:

UniProt ID: P23542

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	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7076301.583522
FMO2-HF: Nuclear repulsion	6918211.921156
FMO2-HF: Total energy	-158089.662366
FMO2-MP2: Total energy	-158554.208808

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:SER)

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

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.
35.033	38.065	3.168	-2.79	-3.409	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.918

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	THR	0	0.013	0.015	3.136	0.765	3.294	-0.004	-1.112	-1.412	-0.004
4	A	5	LEU	0	-0.012	-0.003	2.065	1.064	1.454	3.173	-1.664	-1.899	-0.008
5	A	6	PHE	0	0.038	0.017	4.707	4.152	4.265	-0.001	-0.014	-0.098	0.000
6	A	7	ASN	0	-0.025	-0.015	7.887	1.554	1.554	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.023	-0.010	9.224	-0.689	-0.689	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.010	0.015	9.785	0.902	0.902	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.893	-0.947	13.243	-18.567	-18.567	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.035	-0.013	17.063	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.014	0.006	18.961	0.791	0.791	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.020	-0.001	21.826	0.099	0.099	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.007	-0.013	25.384	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.778	-0.883	27.125	-9.881	-9.881	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.015	0.007	29.294	0.238	0.238	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.056	-0.034	32.682	0.414	0.414	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.000	-0.034	30.945	0.267	0.267	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.097	0.055	31.601	0.026	0.026	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.053	-0.016	32.171	0.116	0.116	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.891	0.961	33.859	9.304	9.304	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.019	-0.012	28.227	0.111	0.111	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.840	0.895	33.174	8.941	8.941	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.036	0.030	35.731	0.098	0.098	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.024	-0.010	37.004	0.202	0.202	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.039	-0.030	33.498	0.166	0.166	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.742	-0.809	36.948	-7.526	-7.526	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.013	0.007	40.362	0.226	0.226	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.786	0.873	42.757	7.548	7.548	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.034	0.003	45.934	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.030	-0.005	48.296	0.090	0.090	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.836	0.926	41.145	7.727	7.727	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.018	-0.022	46.306	0.050	0.050	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.891	-0.948	41.139	-7.983	-7.983	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.024	-0.002	43.575	0.151	0.151	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.083	0.055	39.961	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.027	-0.023	35.593	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.015	0.012	39.841	0.203	0.203	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.068	-0.053	40.643	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.060	0.026	42.698	0.061	0.061	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.897	0.950	41.321	7.213	7.213	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.786	-0.881	48.286	-6.133	-6.133	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.844	-0.939	51.829	-5.737	-5.737	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.073	-0.044	52.311	0.098	0.098	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.035	0.022	49.447	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.930	0.970	47.376	6.045	6.045	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.021	-0.029	43.614	0.056	0.056	0.000	0.000	0.000	0.000
47	A	48	TRP	0	0.014	0.007	46.109	0.054	0.054	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.013	0.006	45.339	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.001	0.008	47.785	0.122	0.122	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.006	-0.002	50.631	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.012	-0.020	52.243	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.008	0.007	46.377	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.970	0.983	49.328	6.194	6.194	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.038	-0.010	50.695	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.055	0.021	49.415	0.061	0.061	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.851	-0.902	44.470	-7.081	-7.081	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.896	0.946	48.321	5.777	5.777	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.030	-0.017	51.238	0.029	0.029	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.030	-0.006	45.325	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	HIS	1	0.843	0.908	43.745	6.893	6.893	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.002	0.005	48.587	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.882	-0.931	48.923	-6.240	-6.240	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.011	-0.006	49.680	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.004	0.005	48.089	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.038	-0.010	41.973	-0.240	-0.240	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.029	-0.022	41.717	-0.210	-0.210	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.044	-0.035	36.970	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.914	-0.940	36.756	-8.352	-8.352	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.039	-0.022	29.900	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.029	0.001	35.985	0.291	0.291	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.054	0.022	36.244	-0.171	-0.171	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.009	-0.016	32.386	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.024	0.005	35.013	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.026	0.005	37.591	0.108	0.108	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.007	0.004	38.717	0.134	0.134	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.029	0.019	42.244	0.049	0.049	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.013	-0.009	45.191	0.059	0.059	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.011	-0.002	41.244	0.060	0.060	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.010	-0.012	41.776	0.124	0.124	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.002	-0.011	44.620	0.079	0.079	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.008	0.007	48.278	0.227	0.227	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.002	0.001	45.355	0.078	0.078	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.053	0.022	47.057	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.898	0.948	48.204	6.081	6.081	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.016	0.020	48.163	0.083	0.083	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.027	0.021	45.767	0.060	0.060	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.026	0.000	46.300	0.061	0.061	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.068	0.048	51.874	0.109	0.109	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.019	-0.043	55.139	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.006	0.002	56.534	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.021	0.031	54.093	0.018	0.018	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.796	-0.909	55.941	-5.486	-5.486	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.058	-0.030	50.771	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.043	-0.031	50.378	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.011	-0.004	53.276	0.021	0.021	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.779	-0.857	54.517	-5.697	-5.697	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.865	-0.916	50.546	-6.447	-6.447	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.783	0.868	49.702	5.928	5.928	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.018	0.004	46.327	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.033	-0.007	40.965	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.011	-0.026	42.654	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.058	-0.026	36.908	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.047	0.019	37.059	0.152	0.152	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.028	-0.023	34.781	-0.151	-0.151	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.051	0.032	29.507	0.169	0.169	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.026	-0.032	33.597	-0.096	-0.096	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.049	0.037	35.881	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.022	-0.007	30.902	0.079	0.079	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.027	0.024	31.633	-0.250	-0.250	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.000	0.018	32.710	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.021	0.005	33.751	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.028	-0.023	25.959	0.072	0.072	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.006	0.002	30.557	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.022	-0.029	32.424	0.108	0.108	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.014	0.004	29.979	0.034	0.034	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.925	0.954	24.619	12.020	12.020	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.035	-0.025	29.453	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.001	-0.018	32.768	0.099	0.099	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.020	-0.012	27.114	0.035	0.035	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.841	0.929	29.245	9.992	9.992	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.066	-0.040	30.171	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.038	-0.021	33.434	0.263	0.263	0.000	0.000	0.000	0.000
123	A	129	PRO	0	0.052	0.027	29.995	0.099	0.099	0.000	0.000	0.000	0.000
124	A	130	ASP	-1	-0.916	-0.952	31.636	-9.009	-9.009	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.816	0.911	34.073	8.197	8.197	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.010	0.001	34.815	-0.210	-0.210	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.009	0.002	33.789	0.247	0.247	0.000	0.000	0.000	0.000
128	A	134	TYR	0	0.011	0.001	36.458	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.004	-0.002	34.545	0.096	0.096	0.000	0.000	0.000	0.000
130	A	136	SER	0	0.045	0.024	39.262	0.104	0.104	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.950	0.996	40.670	6.999	6.999	0.000	0.000	0.000	0.000
132	A	138	PRO	0	0.001	-0.009	40.728	0.184	0.184	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.065	0.016	37.150	0.257	0.257	0.000	0.000	0.000	0.000
134	A	140	TRP	0	-0.040	-0.023	34.089	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	141	ALA	0	0.034	-0.001	33.463	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	142	ASN	0	0.014	0.011	29.900	-0.459	-0.459	0.000	0.000	0.000	0.000
137	A	143	HIS	0	-0.026	-0.008	31.230	-0.206	-0.206	0.000	0.000	0.000	0.000
138	A	144	MET	0	0.042	0.020	30.091	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.019	0.018	27.072	-0.224	-0.224	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.031	-0.017	27.075	-0.351	-0.351	0.000	0.000	0.000	0.000
141	A	147	PHE	0	0.003	-0.005	28.392	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.735	-0.849	26.662	-10.840	-10.840	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.062	-0.014	21.868	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	150	GLN	0	-0.020	-0.021	23.488	-0.361	-0.361	0.000	0.000	0.000	0.000
145	A	151	GLY	0	0.019	0.024	25.495	0.124	0.124	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.047	-0.015	26.058	0.277	0.277	0.000	0.000	0.000	0.000
147	A	153	LYS	1	0.982	0.994	29.875	9.474	9.474	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.067	-0.057	31.527	0.403	0.403	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.006	0.005	33.832	0.029	0.029	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.061	-0.037	37.289	0.053	0.053	0.000	0.000	0.000	0.000
151	A	158	TYR	0	-0.021	-0.021	40.090	0.176	0.176	0.000	0.000	0.000	0.000
152	A	159	PRO	0	-0.067	-0.036	43.825	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.017	-0.037	45.527	0.023	0.023	0.000	0.000	0.000	0.000
154	A	161	TRP	0	0.008	0.008	46.307	0.156	0.156	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.038	0.032	47.887	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	163	ASN	0	-0.034	-0.037	48.040	0.040	0.040	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.960	-0.972	50.156	-5.786	-5.786	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.060	0.017	53.512	0.040	0.040	0.000	0.000	0.000	0.000
159	A	166	LYS	1	0.904	0.976	52.249	6.118	6.118	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.017	0.005	53.247	0.050	0.050	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.008	-0.010	50.013	-0.125	-0.125	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.850	-0.922	49.839	-6.169	-6.169	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.009	-0.011	50.963	-0.110	-0.110	0.000	0.000	0.000	0.000
164	A	171	ASN	0	0.041	0.019	52.804	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.032	0.009	49.955	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	173	PHE	0	-0.032	-0.021	46.826	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	174	LEU	0	0.015	-0.003	48.671	-0.095	-0.095	0.000	0.000	0.000	0.000
168	A	175	ASN	0	-0.003	0.003	48.803	0.039	0.039	0.000	0.000	0.000	0.000
169	A	176	ALA	0	-0.019	-0.019	44.977	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.013	0.005	46.079	-0.123	-0.123	0.000	0.000	0.000	0.000
171	A	178	GLN	0	0.054	0.020	47.771	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	179	LYS	1	0.891	0.939	47.100	6.480	6.480	0.000	0.000	0.000	0.000
173	A	180	ALA	0	-0.011	0.026	43.367	-0.092	-0.092	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.006	0.004	40.742	0.173	0.173	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.836	-0.909	43.532	-6.564	-6.564	0.000	0.000	0.000	0.000
176	A	183	GLY	0	-0.004	0.020	43.288	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.025	-0.027	40.363	-0.309	-0.309	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.015	0.001	36.236	0.155	0.155	0.000	0.000	0.000	0.000
179	A	186	PHE	0	0.015	0.005	39.537	-0.120	-0.120	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.014	0.002	37.176	0.061	0.061	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.016	0.012	40.632	0.097	0.097	0.000	0.000	0.000	0.000
182	A	189	HIS	0	-0.036	-0.028	40.990	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.002	-0.029	44.567	0.129	0.129	0.000	0.000	0.000	0.000
184	A	191	CYS	0	-0.003	0.010	47.056	0.146	0.146	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.049	-0.035	46.921	-0.165	-0.165	0.000	0.000	0.000	0.000
186	A	193	HIS	1	0.810	0.913	43.558	6.977	6.977	0.000	0.000	0.000	0.000
187	A	194	ASN	0	-0.026	0.003	39.213	0.048	0.048	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.039	-0.035	40.864	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.009	-0.015	42.851	0.043	0.043	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.082	0.047	46.407	0.114	0.114	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.014	0.006	48.582	0.131	0.131	0.000	0.000	0.000	0.000
192	A	199	ASP	-1	-0.722	-0.844	49.206	-6.621	-6.621	0.000	0.000	0.000	0.000
193	A	200	PRO	0	-0.024	-0.010	50.123	0.097	0.097	0.000	0.000	0.000	0.000
194	A	201	THR	0	-0.001	-0.007	53.345	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.016	-0.007	56.265	-0.114	-0.114	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.800	-0.894	57.893	-5.331	-5.331	0.000	0.000	0.000	0.000
197	A	204	GLN	0	0.038	0.009	54.831	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	205	TRP	0	0.006	-0.012	47.845	-0.135	-0.135	0.000	0.000	0.000	0.000
199	A	206	VAL	0	0.006	0.016	53.971	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	207	GLN	0	0.017	0.009	55.817	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	208	ILE	0	-0.018	-0.005	49.462	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	209	VAL	0	0.005	-0.001	50.886	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.797	-0.887	52.272	-5.651	-5.651	0.000	0.000	0.000	0.000
204	A	211	ALA	0	-0.018	0.003	52.097	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.014	-0.022	46.853	-0.096	-0.096	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.004	0.003	49.355	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	214	SER	0	-0.046	-0.042	51.798	0.021	0.021	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.823	0.938	47.728	6.626	6.626	0.000	0.000	0.000	0.000
209	A	216	ASN	0	-0.019	-0.028	47.688	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	217	HIS	0	-0.046	-0.016	44.850	-0.246	-0.246	0.000	0.000	0.000	0.000
211	A	218	ILE	0	-0.003	0.006	40.382	0.086	0.086	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.007	0.018	42.723	-0.115	-0.115	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.005	-0.008	37.143	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	221	PHE	0	0.051	0.016	41.745	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	222	ASP	-1	-0.843	-0.913	38.909	-8.220	-8.220	0.000	0.000	0.000	0.000
216	A	223	THR	0	0.013	0.004	41.477	0.257	0.257	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.011	-0.026	40.634	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	225	TYR	0	-0.011	-0.026	42.338	-0.143	-0.143	0.000	0.000	0.000	0.000
219	A	226	GLN	0	0.014	-0.013	46.184	0.001	0.001	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.040	0.019	48.890	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	228	PHE	0	-0.058	-0.051	47.547	0.028	0.028	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.063	-0.029	50.617	0.011	0.011	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.028	-0.051	52.161	0.126	0.126	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.010	0.020	54.356	0.108	0.108	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.876	-0.951	55.303	-5.475	-5.475	0.000	0.000	0.000	0.000
226	A	233	LEU	0	0.009	-0.003	51.196	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.787	-0.866	53.602	-5.730	-5.730	0.000	0.000	0.000	0.000
228	A	235	LYS	1	0.874	0.953	55.964	5.439	5.439	0.000	0.000	0.000	0.000
229	A	236	ASP	-1	-0.768	-0.866	51.225	-6.119	-6.119	0.000	0.000	0.000	0.000
230	A	237	ALA	0	0.001	-0.001	51.057	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	238	TYR	0	-0.040	-0.006	52.135	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	239	ALA	0	0.033	0.016	50.122	0.014	0.014	0.000	0.000	0.000	0.000
233	A	240	VAL	0	-0.008	-0.003	47.600	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.746	0.843	49.896	5.870	5.870	0.000	0.000	0.000	0.000
235	A	242	LEU	0	0.051	0.029	53.259	0.031	0.031	0.000	0.000	0.000	0.000
236	A	242	GLY	0	0.019	0.007	50.167	0.016	0.016	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.059	-0.045	48.942	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.930	-0.952	51.388	-5.466	-5.466	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.874	0.929	54.256	5.552	5.552	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.002	-0.001	47.978	0.004	0.004	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.043	-0.012	50.795	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.015	-0.028	52.474	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.030	0.018	49.501	0.003	0.003	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.017	-0.033	45.716	-0.099	-0.099	0.000	0.000	0.000	0.000
245	A	249	PRO	0	-0.039	-0.019	43.378	0.051	0.051	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.004	0.017	44.347	-0.123	-0.123	0.000	0.000	0.000	0.000
247	A	251	PHE	0	0.020	0.002	38.064	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	252	VAL	0	-0.013	-0.004	41.930	0.088	0.088	0.000	0.000	0.000	0.000
249	A	253	CYS	0	-0.027	0.002	38.066	-0.225	-0.225	0.000	0.000	0.000	0.000
250	A	254	GLN	0	0.048	0.028	39.975	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	SER	0	-0.092	-0.072	39.158	-0.183	-0.183	0.000	0.000	0.000	0.000
252	A	256	PHE	0	0.076	0.036	41.030	0.124	0.124	0.000	0.000	0.000	0.000
253	A	257	ALA	0	-0.036	-0.012	39.146	0.062	0.062	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.864	0.944	39.613	7.863	7.863	0.000	0.000	0.000	0.000
255	A	259	ASN	0	0.050	0.010	44.107	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.048	0.042	45.480	0.156	0.156	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.002	-0.002	44.604	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	262	MET	0	-0.018	0.000	40.755	-0.149	-0.149	0.000	0.000	0.000	0.000
259	A	263	TYR	0	-0.024	-0.009	38.632	-0.186	-0.186	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.015	-0.003	35.418	-0.223	-0.223	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.848	-0.931	34.919	-8.501	-8.501	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.776	0.893	32.251	9.286	9.286	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.106	0.059	35.682	-0.075	-0.075	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.005	-0.005	38.879	0.048	0.048	0.000	0.000	0.000	0.000
265	A	269	CYS	0	-0.047	-0.005	39.411	0.040	0.040	0.000	0.000	0.000	0.000
266	A	269	PHE	0	0.019	0.023	36.944	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.003	0.004	39.272	0.116	0.116	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.020	-0.006	40.252	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.011	0.024	43.246	0.083	0.083	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.010	-0.004	43.952	-0.059	-0.059	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.056	0.034	47.303	0.112	0.112	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.855	0.912	49.884	5.643	5.643	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.009	0.009	47.933	0.073	0.073	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.041	0.017	52.261	-0.063	-0.063	0.000	0.000	0.000	0.000
275	A	275	GLN	0	0.027	0.014	47.329	-0.127	-0.127	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.052	0.008	48.183	-0.234	-0.234	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.958	0.988	47.978	5.896	5.896	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.060	-0.026	45.663	-0.061	-0.061	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.038	0.013	43.485	-0.191	-0.191	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.871	0.943	43.087	6.423	6.423	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.002	0.006	42.912	-0.189	-0.189	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.028	0.024	40.186	-0.222	-0.222	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.034	0.019	38.559	-0.298	-0.298	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.009	-0.013	37.860	-0.234	-0.234	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.068	-0.044	36.994	-0.257	-0.257	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.027	0.009	33.341	-0.597	-0.597	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.026	0.016	32.892	-0.349	-0.349	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.010	0.006	33.162	-0.246	-0.246	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.941	0.971	28.560	10.080	10.080	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.012	0.029	28.663	-0.417	-0.417	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.030	0.016	28.269	-0.370	-0.370	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.890	0.945	28.777	10.139	10.139	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.082	-0.067	24.737	-0.320	-0.320	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.816	-0.872	23.852	-12.367	-12.367	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.006	-0.014	24.601	-0.235	-0.235	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.032	0.012	27.134	0.321	0.321	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.034	-0.040	28.771	0.430	0.430	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.004	0.028	31.636	-0.186	-0.186	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.042	0.000	32.912	0.141	0.141	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.070	0.028	35.048	0.237	0.237	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.042	-0.038	37.856	0.240	0.240	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.108	0.033	39.079	0.190	0.190	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.018	-0.011	39.557	0.174	0.174	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.985	0.993	40.940	7.701	7.701	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.003	0.003	43.186	0.194	0.194	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.014	-0.005	43.830	0.157	0.157	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.001	0.001	45.448	0.127	0.127	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.963	0.994	47.179	6.217	6.217	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.024	-0.015	47.874	0.151	0.151	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.040	-0.025	47.886	0.119	0.119	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.903	-0.908	50.798	-6.201	-6.201	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.026	-0.023	53.217	0.124	0.124	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.042	0.018	55.522	-0.042	-0.042	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.881	-0.945	58.152	-5.385	-5.385	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.053	-0.019	52.832	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	316	THR	0	0.018	0.003	54.119	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.946	-0.968	55.257	-5.183	-5.183	0.000	0.000	0.000	0.000
318	A	318	GLN	0	-0.092	-0.054	56.026	0.119	0.119	0.000	0.000	0.000	0.000
319	A	319	TRP	0	0.018	-0.030	48.673	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.030	0.006	54.054	-0.109	-0.109	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.979	0.999	56.207	5.222	5.222	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.725	-0.829	52.959	-5.911	-5.911	0.000	0.000	0.000	0.000
323	A	323	MET	0	-0.003	0.006	51.004	-0.106	-0.106	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.027	0.037	53.383	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.046	-0.034	55.619	0.053	0.053	0.000	0.000	0.000	0.000
326	A	326	MET	0	-0.080	-0.032	49.106	-0.062	-0.062	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.010	-0.012	53.053	0.012	0.012	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.012	0.022	54.014	0.034	0.034	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.811	0.888	50.861	6.197	6.197	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.025	-0.013	49.598	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.015	-0.004	53.554	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.922	0.965	56.697	5.417	5.417	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.046	-0.002	53.470	0.046	0.046	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.802	0.890	50.442	6.157	6.157	0.000	0.000	0.000	0.000
335	A	335	HIS	0	0.044	0.016	55.787	0.037	0.037	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.022	0.002	57.766	0.041	0.041	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.020	0.014	52.592	0.021	0.021	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.850	0.915	56.811	5.236	5.236	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.863	-0.943	58.632	-5.041	-5.041	0.000	0.000	0.000	0.000
340	A	340	HIS	0	-0.034	-0.020	59.021	0.117	0.117	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.022	0.010	55.061	0.033	0.033	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.035	-0.010	59.636	0.049	0.049	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.871	0.940	63.143	5.053	5.053	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.020	-0.001	59.093	0.054	0.054	0.000	0.000	0.000	0.000
345	A	345	GLY	0	0.013	0.023	62.871	0.017	0.017	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.040	-0.055	56.633	-0.019	-0.019	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.010	0.012	58.273	0.024	0.024	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.018	0.012	57.983	-0.113	-0.113	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.062	-0.046	58.566	0.017	0.017	0.000	0.000	0.000	0.000
350	A	350	TRP	0	0.032	-0.009	52.756	-0.182	-0.182	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.781	-0.869	57.251	-5.277	-5.277	0.000	0.000	0.000	0.000
352	A	352	HIS	0	-0.050	-0.029	52.359	0.060	0.060	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.024	-0.005	53.026	-0.090	-0.090	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.030	-0.020	54.519	-0.062	-0.062	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.011	0.006	56.683	0.083	0.083	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.050	0.009	50.709	-0.062	-0.062	0.000	0.000	0.000	0.000
357	A	357	CYS	0	0.008	0.020	51.637	0.011	0.011	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.047	0.006	48.989	-0.157	-0.157	0.000	0.000	0.000	0.000
359	A	359	MET	0	-0.067	-0.010	45.218	0.009	0.009	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.032	-0.019	41.518	-0.142	-0.142	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.033	0.014	47.130	0.159	0.159	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.022	-0.007	42.892	-0.176	-0.176	0.000	0.000	0.000	0.000
363	A	363	THR	0	0.041	-0.005	47.531	0.151	0.151	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.005	-0.002	48.471	0.141	0.141	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.005	0.023	47.514	0.036	0.036	0.000	0.000	0.000	0.000
366	A	366	THR	0	0.062	0.011	46.132	-0.158	-0.158	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.027	0.004	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	368	GLN	0	-0.033	-0.008	42.659	-0.115	-0.115	0.000	0.000	0.000	0.000
369	A	369	MET	0	0.056	0.052	44.467	0.006	0.006	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.019	-0.007	41.504	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.829	0.906	38.082	8.181	8.181	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.924	0.939	42.380	6.416	6.416	0.000	0.000	0.000	0.000
373	A	373	LEU	0	0.005	0.010	45.637	0.085	0.085	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.786	-0.846	39.128	-8.320	-8.320	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.949	-0.984	42.017	-7.577	-7.577	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.056	-0.019	43.792	0.083	0.083	0.000	0.000	0.000	0.000
377	A	377	HIS	0	-0.002	-0.019	47.560	0.068	0.068	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.039	0.013	44.828	0.061	0.061	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.007	-0.009	45.570	-0.027	-0.027	0.000	0.000	0.000	0.000
380	A	380	TYR	0	-0.047	-0.051	39.036	-0.164	-0.164	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.027	0.008	42.295	0.087	0.087	0.000	0.000	0.000	0.000
382	A	382	VAL	0	-0.029	-0.026	37.832	-0.248	-0.248	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.028	0.007	37.869	0.176	0.176	0.000	0.000	0.000	0.000
384	A	384	SER	0	-0.041	-0.023	39.851	0.093	0.093	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.102	0.064	41.417	0.139	0.139	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.792	0.918	39.115	8.008	8.008	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.075	0.045	43.502	-0.130	-0.130	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.064	-0.057	43.410	0.102	0.102	0.000	0.000	0.000	0.000
389	A	389	ILE	0	0.045	0.015	45.592	0.023	0.023	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.015	-0.013	46.349	0.100	0.100	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.002	0.009	46.985	0.043	0.043	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.001	0.017	47.728	0.054	0.054	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.029	-0.012	51.143	0.088	0.088	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.020	-0.008	54.185	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.021	0.035	55.643	0.083	0.083	0.000	0.000	0.000	0.000
396	A	396	ASN	0	-0.020	-0.020	50.328	0.051	0.051	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.015	-0.002	53.998	-0.036	-0.036	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.843	-0.903	55.469	-5.304	-5.304	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.039	-0.028	50.020	0.061	0.061	0.000	0.000	0.000	0.000
400	A	400	VAL	0	0.014	-0.005	50.295	-0.053	-0.053	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.014	0.006	52.713	-0.037	-0.037	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.873	0.925	55.795	5.377	5.377	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.004	0.012	50.838	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.027	-0.029	50.777	-0.066	-0.066	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.766	-0.841	52.920	-5.476	-5.476	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.763	-0.837	52.245	-6.190	-6.190	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.010	-0.018	48.906	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.025	-0.023	51.827	-0.061	-0.061	0.000	0.000	0.000	0.000
409	A	409	ARG	1	0.837	0.886	53.902	5.388	5.388	0.000	0.000	0.000	0.000
410	A	410	PHE	0	-0.074	-0.020	49.928	0.008	0.008	0.000	0.000	0.000	0.000
411	A	411	TYR	0	-0.072	-0.051	46.774	-0.113	-0.113	0.000	0.000	0.000	0.000
412	A	412	ALA	-1	-0.933	-0.940	52.421	-5.712	-5.712	0.000	0.000	0.000	0.000

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