FMO DATABASE

FMODB ID: NLZJQ

Calculation Name: 2FYF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | tetrachloroplatinate(ii)

Ligand 3-letter code: PLP | PC4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FYF

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ73

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	369
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5744834.948214
FMO2-HF: Nuclear repulsion	5608589.315811
FMO2-HF: Total energy	-136245.632402
FMO2-MP2: Total energy	-136652.282922

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-179.722	-172.071	2.121	-3.168	-6.603	-0.015

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.903

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	10	GLU	-1	-0.968	-0.966	3.120	-43.272	-39.125	0.872	-1.502	-3.517	-0.006
4	A	11	ILE	0	0.031	0.006	3.889	4.226	4.516	0.017	-0.045	-0.262	0.000
322	A	329	ILE	0	0.007	0.016	4.471	-3.104	-2.828	-0.001	-0.019	-0.256	0.000
323	A	330	LEU	0	0.035	0.028	4.337	-3.881	-3.741	-0.001	-0.025	-0.114	0.000
325	A	332	ALA	0	-0.053	-0.027	2.492	-0.213	0.495	0.760	-0.500	-0.968	0.002
326	A	333	ASN	0	-0.072	-0.046	2.951	-10.177	-8.142	0.475	-1.066	-1.443	-0.011
327	A	334	GLY	0	0.000	0.006	4.430	3.049	3.104	-0.001	-0.011	-0.043	0.000
5	A	12	PRO	0	0.002	-0.003	6.908	0.658	0.658	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.019	-0.022	9.388	0.709	0.709	0.000	0.000	0.000	0.000
7	A	14	ALA	0	-0.054	-0.023	10.602	0.992	0.992	0.000	0.000	0.000	0.000
8	A	15	ILE	0	0.038	0.033	11.665	0.921	0.921	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.847	0.934	6.030	30.944	30.944	0.000	0.000	0.000	0.000
10	A	17	PRO	0	-0.017	0.002	11.618	1.018	1.018	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.913	0.939	13.764	12.543	12.543	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.813	-0.886	15.644	-14.795	-14.795	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.037	0.033	12.116	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.753	0.841	12.954	13.647	13.647	0.000	0.000	0.000	0.000
15	A	22	PHE	0	0.068	0.032	13.743	0.790	0.790	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.069	0.047	16.922	0.342	0.342	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.021	-0.028	18.415	0.594	0.594	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.002	-0.002	21.675	0.650	0.650	0.000	0.000	0.000	0.000
19	A	26	PRO	0	-0.037	-0.047	21.050	0.146	0.146	0.000	0.000	0.000	0.000
20	A	27	SER	0	-0.038	-0.011	20.233	-0.388	-0.388	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.875	0.953	19.180	13.226	13.226	0.000	0.000	0.000	0.000
22	A	29	VAL	0	0.010	0.025	20.893	0.390	0.390	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.848	0.905	22.132	9.346	9.346	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.024	0.014	21.635	0.137	0.137	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.817	-0.916	24.097	-10.353	-10.353	0.000	0.000	0.000	0.000
26	A	33	GLN	0	-0.018	-0.016	26.863	0.020	0.020	0.000	0.000	0.000	0.000
27	A	34	LEU	0	0.023	0.019	23.067	0.284	0.284	0.000	0.000	0.000	0.000
28	A	35	GLN	0	-0.005	0.001	26.938	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.014	0.001	28.741	0.312	0.312	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.023	-0.008	28.399	0.312	0.312	0.000	0.000	0.000	0.000
31	A	38	THR	0	-0.025	-0.012	29.125	0.174	0.174	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.041	-0.046	32.027	0.191	0.191	0.000	0.000	0.000	0.000
33	A	40	THR	0	-0.005	-0.001	34.549	0.132	0.132	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.026	0.009	34.394	0.215	0.215	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.021	0.021	35.031	0.077	0.077	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.027	-0.025	36.314	0.067	0.067	0.000	0.000	0.000	0.000
37	A	44	LEU	0	0.006	0.008	38.359	0.196	0.196	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.011	0.016	32.271	0.056	0.056	0.000	0.000	0.000	0.000
39	A	46	GLY	0	-0.011	0.001	37.985	0.099	0.099	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.066	-0.034	40.446	0.255	0.255	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.023	-0.001	42.471	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	49	HIS	0	0.075	0.026	42.701	0.026	0.026	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.837	0.903	44.559	6.376	6.376	0.000	0.000	0.000	0.000
44	A	51	GLN	0	-0.025	-0.020	47.318	0.168	0.168	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.031	0.011	47.095	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.019	0.009	44.198	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	54	VAL	0	0.042	0.030	40.850	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	55	LYS	1	0.926	0.982	42.811	5.919	5.919	0.000	0.000	0.000	0.000
49	A	56	ASN	0	-0.011	-0.008	45.174	0.061	0.061	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.013	0.013	37.074	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	58	VAL	0	0.001	-0.003	40.635	-0.102	-0.102	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.012	0.003	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.755	0.851	36.859	7.681	7.681	0.000	0.000	0.000	0.000
54	A	61	VAL	0	-0.010	0.002	37.200	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.821	0.887	39.669	6.386	6.386	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.015	-0.001	42.756	0.048	0.048	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.066	0.023	40.278	0.031	0.031	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.034	-0.029	36.642	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.011	0.003	40.485	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.919	-0.944	42.152	-6.634	-6.634	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.058	-0.032	35.437	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.055	-0.045	35.835	-0.211	-0.211	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.017	-0.007	41.433	0.073	0.073	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.044	-0.017	43.407	0.056	0.056	0.000	0.000	0.000	0.000
65	A	72	PRO	0	0.018	0.018	46.762	0.105	0.105	0.000	0.000	0.000	0.000
66	A	73	ASP	-1	-0.888	-0.948	50.271	-5.575	-5.575	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.045	-0.031	53.096	0.029	0.029	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.032	-0.026	46.720	0.023	0.023	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.860	-0.932	47.667	-6.060	-6.060	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.019	0.003	41.461	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	78	ILE	0	-0.018	-0.012	43.467	0.090	0.090	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.012	-0.015	39.569	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.028	0.007	39.531	0.201	0.201	0.000	0.000	0.000	0.000
74	A	81	ASN	0	-0.047	-0.044	37.242	-0.342	-0.342	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.012	-0.004	35.388	0.113	0.113	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.030	-0.002	32.990	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.053	0.009	33.057	0.193	0.193	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.033	-0.014	32.960	0.064	0.064	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.013	0.011	35.163	0.153	0.153	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.026	0.011	37.645	0.217	0.217	0.000	0.000	0.000	0.000
81	A	88	TRP	0	-0.024	-0.014	32.383	0.025	0.025	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.859	-0.936	39.585	-7.294	-7.294	0.000	0.000	0.000	0.000
83	A	90	ALA	0	-0.021	-0.011	41.758	0.186	0.186	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.018	-0.004	42.775	0.186	0.186	0.000	0.000	0.000	0.000
85	A	92	ALA	0	-0.006	-0.009	43.685	0.145	0.145	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.037	-0.015	45.341	0.114	0.114	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.017	0.002	47.244	0.161	0.161	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.023	-0.018	45.180	0.053	0.053	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.018	0.029	45.642	0.076	0.076	0.000	0.000	0.000	0.000
90	A	97	ASP	-1	-0.805	-0.882	49.789	-5.397	-5.397	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.787	0.871	53.572	5.393	5.393	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.858	0.908	50.566	5.910	5.910	0.000	0.000	0.000	0.000
93	A	100	SER	0	0.049	0.010	45.370	0.063	0.063	0.000	0.000	0.000	0.000
94	A	101	LEU	0	0.021	0.020	44.908	0.013	0.013	0.000	0.000	0.000	0.000
95	A	102	HIS	0	-0.013	0.003	40.633	0.063	0.063	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.021	0.024	39.867	0.006	0.006	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.077	-0.047	37.068	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	105	TYR	0	0.102	0.040	33.298	0.137	0.137	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.014	-0.009	30.936	-0.342	-0.342	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.867	-0.913	28.700	-9.627	-9.627	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.051	-0.039	26.734	0.127	0.127	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.029	0.006	32.237	0.267	0.267	0.000	0.000	0.000	0.000
103	A	110	ALA	0	0.031	0.007	34.404	0.259	0.259	0.000	0.000	0.000	0.000
104	A	111	LYS	1	0.884	0.951	33.388	8.811	8.811	0.000	0.000	0.000	0.000
105	A	112	PHE	0	0.049	0.021	35.592	0.163	0.163	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.063	0.035	38.241	0.181	0.181	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.054	-0.036	37.955	0.124	0.124	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.031	-0.014	39.113	0.082	0.082	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.020	0.003	40.890	0.144	0.144	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.066	-0.050	43.308	0.093	0.093	0.000	0.000	0.000	0.000
111	A	118	LYS	1	0.862	0.937	39.276	7.695	7.695	0.000	0.000	0.000	0.000
112	A	119	ASN	0	0.018	0.016	44.953	0.185	0.185	0.000	0.000	0.000	0.000
113	A	120	PRO	0	-0.009	-0.004	46.751	0.075	0.075	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.034	-0.024	49.518	0.152	0.152	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.029	-0.002	48.052	0.102	0.102	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.006	0.003	51.223	0.004	0.004	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.864	-0.915	47.290	-6.590	-6.590	0.000	0.000	0.000	0.000
118	A	125	PRO	0	-0.012	0.015	45.031	0.106	0.106	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.030	-0.005	47.161	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.025	-0.020	41.439	-0.130	-0.130	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.010	0.004	42.969	0.050	0.050	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.027	-0.029	37.753	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	130	SER	0	-0.010	-0.013	36.622	0.173	0.173	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.889	-0.935	34.050	-8.660	-8.660	0.000	0.000	0.000	0.000
125	A	132	PRO	0	-0.033	-0.025	29.744	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.034	0.020	29.868	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.042	-0.030	30.579	0.167	0.167	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.031	-0.006	34.132	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	136	PRO	0	-0.042	-0.007	36.837	0.096	0.096	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.865	-0.936	40.440	-7.193	-7.193	0.000	0.000	0.000	0.000
131	A	138	PRO	0	-0.052	-0.016	41.744	0.081	0.081	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.036	-0.024	44.241	0.198	0.198	0.000	0.000	0.000	0.000
133	A	140	THR	0	-0.025	-0.031	47.481	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.800	-0.888	50.177	-5.775	-5.775	0.000	0.000	0.000	0.000
135	A	142	PRO	0	-0.009	-0.010	52.840	0.016	0.016	0.000	0.000	0.000	0.000
136	A	143	SER	0	-0.102	-0.056	54.062	0.054	0.054	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.054	-0.025	49.903	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.666	-0.816	52.050	-5.830	-5.830	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.030	-0.007	46.173	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.009	0.011	46.471	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.004	0.002	41.611	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	149	TRP	0	-0.014	-0.014	38.459	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.009	-0.003	33.889	0.016	0.016	0.000	0.000	0.000	0.000
144	A	151	HIS	0	0.038	0.043	34.966	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	152	ASN	0	0.046	0.015	27.890	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.717	-0.791	29.879	-9.649	-9.649	0.000	0.000	0.000	0.000
147	A	154	THR	0	-0.044	-0.044	24.814	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.128	-0.088	25.115	-0.500	-0.500	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.028	0.007	25.245	-0.401	-0.401	0.000	0.000	0.000	0.000
150	A	157	GLY	0	0.051	0.044	26.139	-0.196	-0.196	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.022	0.010	26.886	0.032	0.032	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.033	-0.012	30.694	0.048	0.048	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.032	0.010	32.821	0.095	0.095	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.024	-0.012	36.601	0.010	0.010	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.002	-0.001	38.675	0.042	0.042	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.953	0.960	41.305	7.055	7.055	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.875	0.915	45.015	5.984	5.984	0.000	0.000	0.000	0.000
158	A	165	PRO	0	-0.047	-0.019	46.893	0.071	0.071	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.924	-0.938	49.482	-5.501	-5.501	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.008	0.014	53.161	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	168	SER	0	-0.066	-0.063	50.208	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.897	-0.946	52.160	-5.606	-5.606	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.932	-0.961	55.039	-5.394	-5.394	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.041	-0.026	51.591	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.010	-0.002	49.626	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	173	VAL	0	0.040	0.026	44.582	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.029	-0.022	42.405	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	175	ILE	0	-0.023	-0.012	38.100	-0.120	-0.120	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.799	-0.863	34.194	-8.632	-8.632	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.072	0.020	34.776	-0.142	-0.142	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.068	-0.062	29.850	-0.202	-0.202	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.062	-0.026	27.621	-0.349	-0.349	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.043	0.032	29.354	-0.211	-0.211	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.057	0.026	32.130	0.055	0.055	0.000	0.000	0.000	0.000
175	A	182	GLY	0	0.009	-0.001	32.172	-0.235	-0.235	0.000	0.000	0.000	0.000
176	A	183	GLY	0	-0.012	-0.015	30.256	-0.173	-0.173	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.020	0.008	31.047	-0.145	-0.145	0.000	0.000	0.000	0.000
178	A	185	PRO	0	0.024	0.011	33.729	0.112	0.112	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.034	-0.036	37.475	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.830	-0.898	40.222	-6.403	-6.403	0.000	0.000	0.000	0.000
181	A	188	ILE	0	0.009	-0.001	41.250	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.048	0.035	44.776	0.050	0.050	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.888	-0.922	45.078	-6.207	-6.207	0.000	0.000	0.000	0.000
184	A	191	THR	0	-0.099	-0.062	42.330	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.724	-0.820	45.689	-5.975	-5.975	0.000	0.000	0.000	0.000
186	A	193	ALA	0	-0.006	-0.016	43.806	0.040	0.040	0.000	0.000	0.000	0.000
187	A	194	TYR	0	0.040	0.014	36.543	-0.159	-0.159	0.000	0.000	0.000	0.000
188	A	195	TYR	0	0.008	0.004	36.729	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.002	-0.001	33.374	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.007	-0.010	31.010	0.146	0.146	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.019	0.009	30.442	-0.142	-0.142	0.000	0.000	0.000	0.000
192	A	199	GLN	0	0.003	0.019	25.490	0.080	0.080	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.894	0.954	25.013	10.043	10.043	0.000	0.000	0.000	0.000
194	A	201	ASN	0	-0.001	-0.006	26.451	-0.396	-0.396	0.000	0.000	0.000	0.000
195	A	202	PHE	0	0.022	0.001	28.368	0.041	0.041	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.003	0.007	25.695	0.130	0.130	0.000	0.000	0.000	0.000
197	A	204	SER	0	0.026	0.016	26.542	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.866	-0.939	26.214	-10.922	-10.922	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.050	-0.031	27.465	0.223	0.223	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.030	-0.025	28.965	0.155	0.155	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.012	-0.002	32.320	0.257	0.257	0.000	0.000	0.000	0.000
202	A	209	TRP	0	-0.005	-0.002	33.706	-0.233	-0.233	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.011	-0.021	35.579	0.154	0.154	0.000	0.000	0.000	0.000
204	A	211	ALA	0	0.005	-0.004	38.204	-0.133	-0.133	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.017	0.030	40.121	0.116	0.116	0.000	0.000	0.000	0.000
206	A	213	MET	0	-0.052	-0.020	43.054	0.006	0.006	0.000	0.000	0.000	0.000
207	A	214	SER	0	0.070	0.019	46.397	0.073	0.073	0.000	0.000	0.000	0.000
208	A	215	PRO	0	0.026	0.003	49.594	0.012	0.012	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.011	0.033	52.166	0.082	0.082	0.000	0.000	0.000	0.000
210	A	217	ALA	0	0.024	0.010	48.312	0.033	0.033	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.014	-0.014	49.157	0.006	0.006	0.000	0.000	0.000	0.000
212	A	219	SER	0	0.017	-0.009	51.836	0.075	0.075	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.770	0.892	51.411	5.882	5.882	0.000	0.000	0.000	0.000
214	A	221	ILE	0	0.005	-0.004	47.763	0.011	0.011	0.000	0.000	0.000	0.000
215	A	222	GLU	-1	-0.982	-0.984	52.068	-5.252	-5.252	0.000	0.000	0.000	0.000
216	A	223	ALA	0	-0.004	-0.010	55.505	0.072	0.072	0.000	0.000	0.000	0.000
217	A	224	ILE	0	-0.018	-0.001	51.601	0.067	0.067	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.003	0.012	54.195	0.028	0.028	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.029	-0.012	55.646	0.064	0.064	0.000	0.000	0.000	0.000
220	A	227	THR	0	-0.093	-0.060	56.736	0.082	0.082	0.000	0.000	0.000	0.000
221	A	228	GLY	0	-0.028	-0.008	58.513	0.054	0.054	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.734	0.859	51.456	5.838	5.838	0.000	0.000	0.000	0.000
223	A	230	TRP	0	-0.012	-0.006	48.644	-0.085	-0.085	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.041	0.011	47.587	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	232	PRO	0	-0.036	0.003	45.760	0.058	0.058	0.000	0.000	0.000	0.000
226	A	233	ASP	-1	-0.860	-0.946	47.070	-6.105	-6.105	0.000	0.000	0.000	0.000
227	A	234	PHE	0	-0.096	-0.058	38.550	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.028	-0.008	40.949	-0.141	-0.141	0.000	0.000	0.000	0.000
229	A	236	SER	0	0.025	0.018	44.445	0.055	0.055	0.000	0.000	0.000	0.000
230	A	237	LEU	0	0.050	0.025	43.843	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	238	PRO	0	0.047	0.025	47.394	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.017	0.025	48.515	0.013	0.013	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.011	0.002	44.542	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	241	VAL	0	0.039	0.030	46.476	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.893	-0.950	48.746	-5.718	-5.718	0.000	0.000	0.000	0.000
236	A	243	ASN	0	-0.139	-0.094	47.338	0.082	0.082	0.000	0.000	0.000	0.000
237	A	244	SER	0	0.029	0.013	45.152	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	245	LEU	0	0.016	0.022	46.698	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	246	LYS	1	0.847	0.948	49.719	5.862	5.862	0.000	0.000	0.000	0.000
240	A	247	ASN	0	0.007	0.005	45.736	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	248	GLN	0	-0.074	-0.052	44.906	-0.077	-0.077	0.000	0.000	0.000	0.000
242	A	249	THR	0	0.064	0.027	40.472	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	250	TYR	0	0.063	0.035	43.908	0.047	0.047	0.000	0.000	0.000	0.000
244	A	251	ASN	0	0.038	0.028	40.921	0.077	0.077	0.000	0.000	0.000	0.000
245	A	252	THR	0	-0.003	-0.005	40.085	0.035	0.035	0.000	0.000	0.000	0.000
246	A	253	PRO	0	0.029	0.051	38.396	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	254	ALA	0	0.026	0.004	33.231	0.028	0.028	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.006	-0.004	35.065	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.047	0.025	30.299	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	257	THR	0	0.027	0.019	31.012	-0.088	-0.088	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.008	-0.002	32.018	0.002	0.002	0.000	0.000	0.000	0.000
252	A	259	ALA	0	-0.004	0.007	33.297	0.073	0.073	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.012	0.010	26.989	0.002	0.002	0.000	0.000	0.000	0.000
254	A	261	LEU	0	0.014	0.018	30.866	-0.112	-0.112	0.000	0.000	0.000	0.000
255	A	262	ALA	0	0.007	0.004	32.811	0.042	0.042	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.829	-0.912	31.843	-8.149	-8.149	0.000	0.000	0.000	0.000
257	A	264	GLN	0	-0.014	0.015	28.157	-0.117	-0.117	0.000	0.000	0.000	0.000
258	A	265	ILE	0	-0.033	-0.003	31.785	0.011	0.011	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.798	-0.891	35.245	-7.514	-7.514	0.000	0.000	0.000	0.000
260	A	267	TRP	0	-0.035	-0.014	27.510	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.026	-0.013	30.642	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	269	VAL	0	0.015	0.004	34.072	0.075	0.075	0.000	0.000	0.000	0.000
263	A	270	GLY	0	-0.004	0.000	37.096	0.109	0.109	0.000	0.000	0.000	0.000
264	A	271	ASN	0	-0.036	-0.024	31.363	0.173	0.173	0.000	0.000	0.000	0.000
265	A	272	GLY	0	-0.039	-0.020	35.547	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.011	0.011	37.307	0.109	0.109	0.000	0.000	0.000	0.000
267	A	274	LEU	0	-0.001	-0.003	34.962	-0.262	-0.262	0.000	0.000	0.000	0.000
268	A	275	ASP	-1	-0.866	-0.932	35.736	-7.555	-7.555	0.000	0.000	0.000	0.000
269	A	276	TRP	0	-0.047	-0.017	29.084	-0.211	-0.211	0.000	0.000	0.000	0.000
270	A	277	ALA	0	0.016	-0.001	31.570	-0.281	-0.281	0.000	0.000	0.000	0.000
271	A	278	VAL	0	0.009	0.005	31.109	-0.302	-0.302	0.000	0.000	0.000	0.000
272	A	279	LYS	1	0.953	0.974	32.436	7.669	7.669	0.000	0.000	0.000	0.000
273	A	280	ARG	1	0.764	0.872	25.413	10.560	10.560	0.000	0.000	0.000	0.000
274	A	281	THR	0	0.009	0.002	27.302	-0.337	-0.337	0.000	0.000	0.000	0.000
275	A	282	ALA	0	0.013	0.030	27.811	-0.284	-0.284	0.000	0.000	0.000	0.000
276	A	283	ASP	-1	-0.825	-0.895	27.843	-10.705	-10.705	0.000	0.000	0.000	0.000
277	A	284	SER	0	-0.022	-0.028	23.673	-0.452	-0.452	0.000	0.000	0.000	0.000
278	A	285	SER	0	-0.005	-0.032	23.945	-0.318	-0.318	0.000	0.000	0.000	0.000
279	A	286	GLN	0	-0.017	0.000	25.954	-0.308	-0.308	0.000	0.000	0.000	0.000
280	A	287	ARG	1	0.770	0.872	22.837	11.451	11.451	0.000	0.000	0.000	0.000
281	A	288	LEU	0	0.016	0.010	19.534	-0.347	-0.347	0.000	0.000	0.000	0.000
282	A	289	TYR	0	-0.020	-0.057	22.569	-0.294	-0.294	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.075	-0.037	25.621	0.067	0.067	0.000	0.000	0.000	0.000
284	A	291	TRP	0	0.046	0.016	16.894	0.250	0.250	0.000	0.000	0.000	0.000
285	A	292	ALA	0	0.028	0.002	22.224	-0.114	-0.114	0.000	0.000	0.000	0.000
286	A	293	GLN	0	-0.053	-0.024	23.111	0.429	0.429	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.923	-0.956	24.527	-11.789	-11.789	0.000	0.000	0.000	0.000
288	A	295	ARG	1	0.776	0.887	19.862	14.294	14.294	0.000	0.000	0.000	0.000
289	A	296	PRO	0	-0.011	-0.008	22.914	0.105	0.105	0.000	0.000	0.000	0.000
290	A	297	TYR	0	0.014	-0.031	17.057	-0.090	-0.090	0.000	0.000	0.000	0.000
291	A	298	THR	0	-0.010	-0.019	19.547	-0.604	-0.604	0.000	0.000	0.000	0.000
292	A	299	THR	0	0.010	0.008	22.217	0.649	0.649	0.000	0.000	0.000	0.000
293	A	300	PRO	0	-0.037	-0.021	24.146	-0.341	-0.341	0.000	0.000	0.000	0.000
294	A	301	PHE	0	-0.047	-0.021	24.844	0.255	0.255	0.000	0.000	0.000	0.000
295	A	302	VAL	0	-0.012	0.007	26.621	0.316	0.316	0.000	0.000	0.000	0.000
296	A	303	THR	0	0.001	0.003	29.635	0.072	0.072	0.000	0.000	0.000	0.000
297	A	304	ASP	-1	-0.809	-0.903	31.889	-8.213	-8.213	0.000	0.000	0.000	0.000
298	A	305	PRO	0	-0.015	-0.033	32.740	-0.147	-0.147	0.000	0.000	0.000	0.000
299	A	306	GLY	0	-0.014	-0.002	33.821	-0.068	-0.068	0.000	0.000	0.000	0.000
300	A	307	LEU	0	0.019	0.017	33.661	0.056	0.056	0.000	0.000	0.000	0.000
301	A	308	ARG	1	0.790	0.896	28.960	9.656	9.656	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.013	-0.009	27.497	0.099	0.099	0.000	0.000	0.000	0.000
303	A	310	GLN	0	-0.006	-0.016	27.673	-0.118	-0.118	0.000	0.000	0.000	0.000
304	A	311	VAL	0	-0.006	0.000	26.366	-0.257	-0.257	0.000	0.000	0.000	0.000
305	A	312	VAL	0	-0.065	-0.041	22.988	-0.387	-0.387	0.000	0.000	0.000	0.000
306	A	313	GLY	0	0.070	0.054	22.973	0.333	0.333	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.055	-0.049	21.673	-0.615	-0.615	0.000	0.000	0.000	0.000
308	A	315	ILE	0	0.005	0.007	19.839	0.513	0.513	0.000	0.000	0.000	0.000
309	A	316	ASP	-1	-0.753	-0.855	20.331	-12.803	-12.803	0.000	0.000	0.000	0.000
310	A	317	PHE	0	-0.023	-0.027	15.922	-0.125	-0.125	0.000	0.000	0.000	0.000
311	A	318	VAL	0	-0.027	0.009	19.919	0.466	0.466	0.000	0.000	0.000	0.000
312	A	319	ASP	-1	-0.949	-0.987	20.097	-13.942	-13.942	0.000	0.000	0.000	0.000
313	A	320	ASP	-1	-0.925	-0.961	18.300	-16.193	-16.193	0.000	0.000	0.000	0.000
314	A	321	VAL	0	-0.003	0.011	14.840	-1.307	-1.307	0.000	0.000	0.000	0.000
315	A	322	ASP	-1	-0.804	-0.873	13.373	-20.257	-20.257	0.000	0.000	0.000	0.000
316	A	323	ALA	0	0.063	0.020	13.153	-1.708	-1.708	0.000	0.000	0.000	0.000
317	A	324	GLY	0	0.016	0.003	13.286	-0.638	-0.638	0.000	0.000	0.000	0.000
318	A	325	THR	0	-0.106	-0.080	8.485	-1.851	-1.851	0.000	0.000	0.000	0.000
319	A	326	VAL	0	0.032	0.017	8.970	-2.698	-2.698	0.000	0.000	0.000	0.000
320	A	327	ALA	0	0.021	0.011	8.775	-1.615	-1.615	0.000	0.000	0.000	0.000
321	A	328	LYS	1	0.879	0.941	7.701	22.920	22.920	0.000	0.000	0.000	0.000
324	A	331	ARG	1	0.761	0.853	6.345	19.377	19.377	0.000	0.000	0.000	0.000
328	A	335	ILE	0	-0.023	-0.007	7.536	2.545	2.545	0.000	0.000	0.000	0.000
329	A	336	VAL	0	-0.038	-0.031	9.376	-0.779	-0.779	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.866	-0.937	11.487	-15.875	-15.875	0.000	0.000	0.000	0.000
331	A	338	THR	0	0.045	0.033	11.988	0.616	0.616	0.000	0.000	0.000	0.000
332	A	339	GLU	-1	-0.771	-0.857	12.229	-19.367	-19.367	0.000	0.000	0.000	0.000
333	A	340	PRO	0	0.034	0.027	15.867	0.856	0.856	0.000	0.000	0.000	0.000
334	A	341	TYR	0	0.013	0.000	19.535	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	342	ARG	1	0.956	0.963	20.914	11.873	11.873	0.000	0.000	0.000	0.000
336	A	343	LYS	1	0.762	0.865	21.998	10.176	10.176	0.000	0.000	0.000	0.000
337	A	344	LEU	0	-0.030	0.000	23.828	0.302	0.302	0.000	0.000	0.000	0.000
338	A	345	GLY	0	-0.002	0.001	23.391	0.216	0.216	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.843	0.914	23.087	11.477	11.477	0.000	0.000	0.000	0.000
340	A	347	ASN	0	-0.011	0.001	17.821	-1.099	-1.099	0.000	0.000	0.000	0.000
341	A	348	GLN	0	-0.044	-0.036	18.901	0.391	0.391	0.000	0.000	0.000	0.000
342	A	349	LEU	0	-0.005	0.013	13.505	-0.740	-0.740	0.000	0.000	0.000	0.000
343	A	350	ARG	1	0.834	0.903	17.380	14.078	14.078	0.000	0.000	0.000	0.000
344	A	351	VAL	0	0.017	0.012	16.880	-0.655	-0.655	0.000	0.000	0.000	0.000
345	A	352	ALA	0	-0.052	-0.015	19.101	0.714	0.714	0.000	0.000	0.000	0.000
346	A	353	MET	0	-0.027	-0.007	20.409	-0.469	-0.469	0.000	0.000	0.000	0.000
347	A	354	PHE	0	0.008	0.009	23.125	0.362	0.362	0.000	0.000	0.000	0.000
348	A	355	PRO	0	0.031	0.020	24.483	-0.345	-0.345	0.000	0.000	0.000	0.000
349	A	356	ALA	0	0.016	0.024	23.999	0.048	0.048	0.000	0.000	0.000	0.000
350	A	357	VAL	0	-0.044	-0.024	19.526	-0.362	-0.362	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.826	-0.878	20.911	-10.799	-10.799	0.000	0.000	0.000	0.000
352	A	359	PRO	0	0.032	0.017	21.258	-0.581	-0.581	0.000	0.000	0.000	0.000
353	A	360	ASP	-1	-0.828	-0.910	21.510	-12.179	-12.179	0.000	0.000	0.000	0.000
354	A	361	ASP	-1	-0.848	-0.928	17.359	-15.351	-15.351	0.000	0.000	0.000	0.000
355	A	362	VAL	0	0.003	-0.007	16.855	-0.903	-0.903	0.000	0.000	0.000	0.000
356	A	363	SER	0	0.021	0.021	18.132	-0.245	-0.245	0.000	0.000	0.000	0.000
357	A	364	ALA	0	0.059	0.045	15.173	-0.426	-0.426	0.000	0.000	0.000	0.000
358	A	365	LEU	0	-0.021	-0.007	12.622	-1.391	-1.391	0.000	0.000	0.000	0.000
359	A	366	THR	0	-0.048	-0.034	13.997	-0.668	-0.668	0.000	0.000	0.000	0.000
360	A	367	GLU	-1	-0.912	-0.951	15.611	-16.180	-16.180	0.000	0.000	0.000	0.000
361	A	368	CYS	0	-0.096	-0.051	10.221	-1.751	-1.751	0.000	0.000	0.000	0.000
362	A	369	VAL	0	-0.020	-0.011	10.991	-1.888	-1.888	0.000	0.000	0.000	0.000
363	A	370	ASP	-1	-0.755	-0.825	12.909	-16.965	-16.965	0.000	0.000	0.000	0.000
364	A	371	TRP	0	0.013	0.005	7.487	-1.645	-1.645	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.013	-0.022	7.766	-2.179	-2.179	0.000	0.000	0.000	0.000
366	A	373	VAL	0	0.013	0.007	10.485	-1.261	-1.261	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.932	-0.951	13.209	-19.312	-19.312	0.000	0.000	0.000	0.000
368	A	375	ARG	1	0.698	0.833	8.718	25.342	25.342	0.000	0.000	0.000	0.000
369	A	376	LEU	-1	-0.943	-0.951	8.264	-30.665	-30.665	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)