FMO DATABASE

FMODB ID: 5R4KZ

Calculation Name: 1PWH-A-Xray547

Preferred Name: L-serine dehydratase/L-threonine deaminase

Target Type: SINGLE PROTEIN

Ligand Name: n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-o-methyl-l-serine | potassium ion

Ligand 3-letter code: PLV | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PWH

Chain ID: A

ChEMBL ID: CHEMBL1075240

UniProt ID: P09367

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4726150.569535
FMO2-HF: Nuclear repulsion	4604563.049533
FMO2-HF: Total energy	-121587.520002
FMO2-MP2: Total energy	-121939.254296

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.
-61.488	-60.382	13.8	-8.536	-6.37	-0.101

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 : 0.787 / q_NPA : 0.885

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	ALA	0	0.048	0.019	3.843	1.065	2.772	-0.023	-0.814	-0.870	0.000
5	A	5	GLU	-1	-0.795	-0.899	1.796	-116.209	-116.810	13.823	-7.722	-5.500	-0.101
4	A	4	GLN	0	-0.003	0.003	5.706	-0.564	-0.564	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.039	-0.030	5.573	4.364	4.364	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.038	-0.010	9.307	0.373	0.373	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.044	0.029	11.035	1.668	1.668	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.009	-0.015	12.690	-1.632	-1.632	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.843	0.902	9.935	23.399	23.399	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.037	-0.031	14.759	0.405	0.405	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.019	0.006	18.577	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.010	0.009	20.993	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.833	0.917	22.828	10.506	10.506	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.845	-0.929	26.242	-9.580	-9.580	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.017	-0.027	29.104	0.215	0.215	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.040	0.013	32.249	0.171	0.171	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.008	0.014	35.451	0.250	0.250	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.030	-0.003	33.296	0.177	0.177	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.020	-0.009	34.100	0.062	0.062	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.892	0.957	36.446	7.380	7.380	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.051	-0.020	39.196	0.203	0.203	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.006	0.004	37.231	0.119	0.119	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.005	0.007	39.213	0.095	0.095	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.050	-0.029	35.857	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.017	0.003	31.784	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.031	0.005	31.737	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.009	0.006	26.338	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.003	0.001	27.303	0.030	0.030	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.853	0.904	17.542	15.447	15.447	0.000	0.000	0.000	0.000
31	A	31	MET	0	0.012	0.015	23.296	0.216	0.216	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.693	-0.819	19.845	-15.720	-15.720	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.012	0.002	22.454	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.100	-0.054	21.717	0.325	0.325	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.032	-0.012	16.727	-1.203	-1.203	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.021	-0.005	16.753	0.707	0.707	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.004	0.011	20.095	0.170	0.170	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.007	0.009	22.450	0.559	0.559	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.016	-0.010	23.058	0.416	0.416	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.039	0.015	20.777	-0.496	-0.496	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.885	0.964	19.896	11.367	11.367	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.017	0.007	16.269	-0.375	-0.375	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.708	0.810	15.235	16.550	16.550	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.023	0.013	15.611	-1.022	-1.022	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.017	-0.009	17.540	-0.375	-0.375	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.053	0.031	15.405	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.019	0.006	10.799	-1.899	-1.899	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.008	0.007	13.830	-0.702	-0.702	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.004	-0.007	16.197	0.110	0.110	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.849	0.931	6.368	38.175	38.175	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.024	-0.009	10.921	-1.244	-1.244	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.960	0.971	13.254	15.934	15.934	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.047	0.006	13.962	0.607	0.607	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.827	0.919	9.201	26.520	26.520	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.009	0.007	13.239	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.021	0.019	16.249	1.012	1.012	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.079	0.000	18.037	0.641	0.641	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.887	0.904	19.206	15.124	15.124	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.056	0.057	22.340	0.379	0.379	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.005	0.003	17.109	-0.187	-0.187	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.031	0.021	23.279	0.417	0.417	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.067	-0.023	24.774	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.059	0.053	26.750	0.274	0.274	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.021	-0.026	28.003	-0.184	-0.184	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.085	0.050	30.122	0.159	0.159	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.063	0.027	30.216	0.077	0.077	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.056	-0.059	26.628	-0.550	-0.550	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.005	-0.004	24.169	-0.486	-0.486	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.052	0.031	23.899	-0.509	-0.509	0.000	0.000	0.000	0.000
70	A	70	MET	0	0.026	0.017	24.732	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.027	-0.004	20.263	-0.451	-0.451	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.018	-0.012	19.913	-0.874	-0.874	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.002	0.007	20.956	-0.444	-0.444	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.014	0.007	15.778	-0.316	-0.316	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.022	-0.021	16.607	-0.794	-0.794	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.010	-0.003	16.873	-0.905	-0.905	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.831	0.903	18.830	13.392	13.392	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.879	0.938	12.013	21.338	21.338	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.089	-0.041	12.371	-1.778	-1.778	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.012	0.013	15.469	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.062	-0.031	17.642	0.557	0.557	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.015	0.018	20.583	0.141	0.141	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.011	-0.015	23.247	-0.429	-0.429	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.015	-0.003	25.159	0.510	0.510	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.075	-0.032	25.365	-0.252	-0.252	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.030	0.027	29.167	0.341	0.341	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.027	-0.028	31.795	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.024	0.036	34.076	0.186	0.186	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.028	-0.050	37.439	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.010	-0.002	39.217	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.054	-0.014	34.154	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.026	0.015	35.585	0.195	0.195	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.062	0.019	36.511	-0.215	-0.215	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.019	-0.005	34.092	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.017	-0.015	31.338	-0.267	-0.267	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.005	0.008	32.075	-0.342	-0.342	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.774	-0.880	32.931	-8.955	-8.955	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.872	0.943	28.533	10.541	10.541	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.004	-0.023	27.865	-0.427	-0.427	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.859	0.921	28.168	8.495	8.495	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.025	-0.007	29.362	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.857	-0.906	23.334	-13.480	-13.480	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.008	-0.002	24.243	-0.656	-0.656	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.063	-0.019	25.692	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.024	0.007	27.356	0.452	0.452	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.076	-0.044	30.017	-0.259	-0.259	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.915	-0.947	32.610	-8.526	-8.526	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.026	-0.020	34.991	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.000	-0.004	36.602	0.188	0.188	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.102	0.065	38.763	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.959	-0.979	40.611	-7.278	-7.278	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.015	-0.002	39.875	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.029	0.003	32.222	-0.141	-0.141	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.893	-0.956	35.198	-8.713	-8.713	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.879	-0.934	36.740	-7.764	-7.764	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.012	33.663	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.040	-0.033	31.522	-0.315	-0.315	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.023	-0.005	32.865	-0.173	-0.173	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.031	0.016	34.746	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.011	-0.004	29.581	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.952	0.977	29.439	10.064	10.064	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.022	0.000	31.451	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.021	-0.012	30.978	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.846	-0.921	25.945	-11.990	-11.990	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.904	0.953	29.194	9.200	9.200	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.022	-0.013	31.814	0.078	0.078	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.027	-0.008	30.124	0.341	0.341	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.026	0.005	28.887	-0.418	-0.418	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.010	0.006	24.503	-0.119	-0.119	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.005	0.003	23.763	-0.664	-0.664	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.034	-0.019	21.476	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.019	-0.028	24.140	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.054	-0.026	20.382	-0.628	-0.628	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.069	0.018	23.805	0.505	0.505	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.033	-0.039	24.128	-0.554	-0.554	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.064	-0.041	24.920	-0.235	-0.235	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.853	-0.907	24.783	-11.515	-11.515	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.756	-0.882	20.685	-15.024	-15.024	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.019	0.012	20.266	-0.271	-0.271	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.020	-0.013	14.992	-0.739	-0.739	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.052	-0.015	17.103	-0.879	-0.879	0.000	0.000	0.000	0.000
142	A	142	TRP	0	0.008	-0.014	19.131	-0.141	-0.141	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.842	-0.904	13.466	-21.109	-21.109	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.032	0.004	14.214	-0.778	-0.778	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.017	-0.011	15.300	-0.691	-0.691	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.016	0.014	15.465	0.471	0.471	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.076	-0.043	13.044	0.179	0.179	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.016	-0.005	14.380	0.026	0.026	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.044	0.010	17.651	0.351	0.351	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.878	0.948	11.559	21.526	21.526	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.729	-0.835	13.882	-18.811	-18.811	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.027	0.001	15.638	0.663	0.663	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.848	0.936	16.382	14.640	14.640	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.831	-0.895	12.571	-20.674	-20.674	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.051	-0.028	16.275	0.185	0.185	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.034	-0.010	19.029	0.631	0.631	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.010	-0.008	21.973	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.013	-0.005	24.131	0.228	0.228	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.804	0.897	24.723	9.987	9.987	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.004	0.010	24.522	0.335	0.335	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.013	-0.008	27.551	0.042	0.042	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.006	-0.008	30.012	0.238	0.238	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.028	-0.006	24.989	-0.292	-0.292	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.000	0.006	28.227	0.225	0.225	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.005	-0.001	26.620	-0.429	-0.429	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.012	-0.018	29.134	0.223	0.223	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.048	-0.025	29.383	-0.487	-0.487	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.045	0.030	30.174	0.221	0.221	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.066	0.021	30.220	0.212	0.212	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.043	0.019	29.022	0.041	0.041	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.035	0.014	25.014	-0.184	-0.184	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.049	-0.022	22.656	-0.568	-0.568	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.051	0.029	23.980	-0.328	-0.328	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.037	-0.012	24.395	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.046	0.013	20.637	-0.243	-0.243	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.030	-0.008	20.393	-0.483	-0.483	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.034	0.006	22.691	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.095	-0.035	17.266	0.673	0.673	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	-0.007	18.271	-0.261	-0.261	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.021	-0.023	19.262	-0.214	-0.214	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.842	0.926	22.050	11.684	11.684	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.851	-0.924	15.179	-18.482	-18.482	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.049	-0.019	16.875	-0.825	-0.825	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.003	0.018	18.843	0.140	0.140	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.032	-0.042	21.454	0.181	0.181	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.844	-0.941	24.299	-11.874	-11.874	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.830	-0.895	26.353	-9.977	-9.977	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.019	-0.006	25.996	0.300	0.300	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.001	0.011	28.677	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.009	-0.012	26.659	-0.211	-0.211	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.008	-0.004	30.329	0.341	0.341	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.009	-0.008	31.769	-0.255	-0.255	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.024	0.004	32.826	0.302	0.302	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.777	-0.904	33.979	-8.904	-8.904	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.028	-0.003	36.492	0.096	0.096	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.003	-0.004	39.558	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.004	-0.021	42.851	0.078	0.078	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.053	-0.050	37.333	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.052	0.054	37.571	-0.282	-0.282	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.038	0.003	36.256	0.102	0.102	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.004	-0.012	33.259	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.041	-0.034	36.497	0.301	0.301	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.020	-0.013	39.555	0.179	0.179	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.018	-0.007	37.870	0.126	0.126	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.017	-0.006	36.987	0.085	0.085	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.886	0.953	39.821	6.990	6.990	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.875	-0.945	43.418	-6.786	-6.786	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.010	0.007	41.677	0.101	0.101	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.824	0.914	40.545	7.001	7.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.001	0.000	36.124	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.006	0.001	39.274	0.157	0.157	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.016	-0.017	40.064	-0.254	-0.254	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.011	0.012	40.057	0.227	0.227	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.003	-0.002	42.293	-0.127	-0.127	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.971	0.976	43.466	6.712	6.712	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.019	0.025	38.318	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.025	-0.018	41.612	0.076	0.076	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.026	0.002	40.244	0.029	0.029	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.006	-0.013	39.878	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.013	0.003	36.078	-0.179	-0.179	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.891	0.927	36.198	7.587	7.587	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.061	-0.027	30.725	-0.158	-0.158	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.018	-0.006	31.501	-0.348	-0.348	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.004	0.006	33.863	0.090	0.090	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.041	-0.025	31.492	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.013	-0.012	34.968	-0.094	-0.094	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.023	0.017	36.217	0.206	0.206	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.004	0.018	33.174	-0.301	-0.301	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.027	0.016	30.757	0.109	0.109	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.016	-0.009	31.846	0.041	0.041	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.007	0.007	25.628	0.464	0.464	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.002	-0.018	29.793	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.011	0.020	30.609	0.048	0.048	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.917	0.971	29.404	10.688	10.688	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.002	-0.013	26.268	0.058	0.058	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.022	-0.008	30.679	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.012	-0.010	33.604	0.193	0.193	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.887	-0.932	29.024	-10.587	-10.587	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.016	-0.012	26.575	-0.422	-0.422	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.022	0.024	30.205	0.299	0.299	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.028	-0.016	29.913	-0.265	-0.265	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.009	0.007	33.336	0.305	0.305	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.015	0.011	34.900	-0.162	-0.162	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.804	-0.904	36.880	-7.485	-7.485	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.032	-0.007	38.127	-0.169	-0.169	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.022	0.001	38.899	0.120	0.120	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.009	-0.039	41.623	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.687	-0.830	41.411	-7.789	-7.789	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.019	0.003	42.420	-0.223	-0.223	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.760	-0.808	42.080	-7.244	-7.244	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.002	0.004	38.039	-0.140	-0.140	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.010	-0.018	38.563	-0.217	-0.217	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.001	-0.014	40.756	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.048	-0.016	37.141	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.056	-0.025	35.965	-0.176	-0.176	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.873	-0.914	37.466	-7.186	-7.186	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.949	0.985	39.573	7.368	7.368	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.043	0.022	30.197	-0.158	-0.158	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.047	-0.024	35.095	-0.220	-0.220	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.847	-0.920	36.477	-7.690	-7.690	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.871	-0.897	36.275	-8.060	-8.060	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.841	-0.904	31.493	-9.619	-9.619	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.810	0.901	31.750	8.039	8.039	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.039	-0.013	28.460	-0.272	-0.272	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.013	0.018	31.885	0.222	0.222	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.010	-0.007	30.197	-0.348	-0.348	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.754	-0.845	31.393	-9.681	-9.681	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.064	0.016	33.842	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.029	0.009	31.386	0.050	0.050	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.004	0.012	30.275	-0.260	-0.260	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.006	0.015	31.782	0.035	0.035	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.028	-0.004	34.545	0.149	0.149	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.011	0.000	31.049	0.104	0.104	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.004	-0.001	31.865	0.060	0.060	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.028	0.015	34.656	0.184	0.184	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.019	0.011	34.989	0.215	0.215	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.009	0.000	35.129	0.122	0.122	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.071	-0.086	36.475	0.191	0.191	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.057	-0.058	40.221	0.163	0.163	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.002	0.005	41.386	0.137	0.137	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.032	-0.003	38.840	0.083	0.083	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.025	0.000	35.446	0.035	0.035	0.000	0.000	0.000	0.000
283	A	283	CYS	0	0.037	0.025	38.618	0.043	0.043	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.779	0.879	41.878	7.393	7.393	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.002	-0.008	37.868	0.104	0.104	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.068	-0.036	39.537	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.025	-0.004	42.020	0.117	0.117	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.862	-0.917	44.113	-6.899	-6.899	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.027	-0.012	43.737	0.009	0.009	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.848	0.920	40.382	7.315	7.315	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.028	-0.003	35.233	-0.253	-0.253	0.000	0.000	0.000	0.000
292	A	292	GLN	0	0.016	0.002	35.103	0.093	0.093	0.000	0.000	0.000	0.000
293	A	293	THR	0	0.047	0.026	39.099	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.006	-0.014	38.480	0.158	0.158	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.014	0.006	34.240	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.020	0.009	31.321	0.025	0.025	0.000	0.000	0.000	0.000
297	A	297	SER	0	0.028	0.009	28.887	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.007	0.014	29.445	-0.309	-0.309	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.007	-0.005	24.068	-0.109	-0.109	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.018	0.013	27.480	0.018	0.018	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.025	-0.016	23.776	-0.374	-0.374	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.023	0.014	26.051	0.380	0.380	0.000	0.000	0.000	0.000
303	A	303	CYS	0	-0.068	-0.028	25.305	-0.306	-0.306	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.067	0.015	25.867	-0.379	-0.379	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.003	-0.017	27.564	0.406	0.406	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.000	-0.006	28.074	-0.162	-0.162	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.082	-0.028	30.628	0.249	0.249	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.024	0.002	33.197	0.246	0.246	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.002	-0.008	35.217	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.079	0.027	37.695	0.090	0.090	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.023	0.018	40.874	0.152	0.152	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.001	-0.004	36.831	0.045	0.045	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.026	0.026	39.832	0.057	0.057	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.043	0.008	41.546	0.043	0.043	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.017	-0.001	44.069	0.144	0.144	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.007	-0.013	39.525	0.081	0.081	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.814	0.877	44.134	6.937	6.937	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.054	0.042	46.438	0.092	0.092	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.061	-0.027	45.019	0.011	0.011	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.072	-0.037	43.615	0.028	0.028	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.067	0.052	48.285	0.042	0.042	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.057	-0.033	45.127	0.056	0.056	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.039	-0.027	49.156	-0.136	-0.136	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.895	-0.942	51.928	-5.928	-5.928	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.061	-0.037	54.790	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.033	-0.016	56.325	0.059	0.059	0.000	0.000	0.000	0.000
327	A	327	LYS	0	0.055	0.042	57.887	-0.074	-0.074	0.000	0.000	0.000	0.000

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