FMO DATABASE

FMODB ID: 2G5JR

Calculation Name: 2F1K-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | cysteinesulfonic acid | s-dioxymethionine | 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: NAP | OCS | OMT | TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F1K

Chain ID: A

ChEMBL ID:

UniProt ID: P73906

Base Structure: X-ray

Registration Date: 2025-10-06

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3400772.588007
FMO2-HF: Nuclear repulsion	3294746.859432
FMO2-HF: Total energy	-106025.728574
FMO2-MP2: Total energy	-106334.679747

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.
-94.326	-85.635	8.786	-4.973	-12.5	-0.028

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 : 0.850 / q_NPA : 0.922

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	ILE	0	-0.020	-0.008	2.699	-3.862	-0.705	0.488	-1.317	-2.328	-0.006
4	A	4	GLY	0	0.048	0.025	5.271	2.340	2.386	-0.001	-0.004	-0.040	0.000
24	A	24	HIS	1	0.780	0.895	1.952	40.451	42.735	2.358	-1.616	-3.025	-0.008
25	A	25	TYR	0	-0.012	-0.026	3.407	7.007	7.789	0.002	-0.272	-0.511	-0.001
59	A	59	LYS	1	0.838	0.917	2.168	34.425	34.720	1.822	-0.555	-1.561	-0.001
60	A	60	ILE	0	0.024	0.014	2.415	0.737	1.639	1.618	-0.427	-2.093	-0.005
61	A	61	ILE	0	-0.009	-0.003	4.797	-1.160	-1.152	-0.001	-0.004	-0.003	0.000
86	A	86	ILE	0	-0.008	0.009	3.582	1.780	1.962	0.002	-0.029	-0.155	0.000
150	A	150	CYS	0	-0.019	-0.013	2.838	-3.947	-3.482	1.132	-0.388	-1.210	-0.006
151	A	151	LEU	0	-0.002	0.018	4.854	-3.251	-3.046	-0.001	-0.016	-0.187	0.000
153	A	153	SER	0	-0.077	-0.041	5.333	-0.703	-0.615	-0.001	-0.012	-0.075	0.000
154	A	154	VAL	0	-0.053	-0.040	3.118	-3.260	-2.971	1.369	-0.330	-1.328	-0.001
155	A	155	LEU	0	0.021	0.016	6.234	0.374	0.362	-0.001	-0.003	0.016	0.000
5	A	5	VAL	0	-0.019	-0.011	8.981	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.026	0.013	11.775	0.901	0.901	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.013	0.006	15.192	0.722	0.722	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.029	-0.008	14.316	-0.269	-0.269	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.011	-0.007	17.764	0.713	0.713	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.011	0.017	18.752	-0.789	-0.789	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.050	0.036	16.340	-0.546	-0.546	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.068	0.021	14.588	-0.936	-0.936	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.020	-0.018	13.854	-1.509	-1.509	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.048	0.012	15.003	-0.631	-0.631	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.004	0.009	10.846	-0.905	-0.905	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.020	-0.010	9.997	-2.243	-2.243	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.074	0.033	10.303	-2.329	-2.329	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.794	-0.880	11.775	-20.734	-20.734	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.027	-0.017	6.118	-2.313	-2.313	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.778	0.862	6.880	22.432	22.432	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.868	0.921	8.353	18.557	18.557	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.864	0.949	7.553	27.068	27.068	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.005	6.009	-3.913	-3.913	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.022	5.504	-3.716	-3.716	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.016	0.014	8.178	2.454	2.454	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.007	-0.002	10.609	0.219	0.219	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.025	0.006	13.521	0.800	0.800	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.001	-0.015	16.395	0.331	0.331	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.955	0.977	19.670	11.824	11.824	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.016	0.014	23.147	0.402	0.402	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.084	0.033	22.938	-0.701	-0.701	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.051	0.021	23.127	-0.580	-0.580	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.082	-0.048	20.268	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.009	0.000	18.767	-0.748	-0.748	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.836	-0.909	19.016	-13.416	-13.416	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.875	0.925	20.603	11.864	11.864	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.014	-0.006	16.132	-0.237	-0.237	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.005	0.005	15.905	-0.907	-0.907	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.950	-0.969	17.127	-13.518	-13.518	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.820	0.882	18.884	13.768	13.768	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.016	-0.002	14.607	-0.961	-0.961	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.001	0.007	13.288	-1.578	-1.578	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.050	-0.038	11.172	-1.773	-1.773	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.828	-0.878	8.610	-33.136	-33.136	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.852	-0.901	11.647	-23.721	-23.721	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.016	-0.008	13.542	-0.976	-0.976	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.011	0.010	16.099	0.894	0.894	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.026	-0.030	18.811	-0.163	-0.163	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.832	-0.883	19.388	-14.972	-14.972	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.009	-0.008	16.051	-0.989	-0.989	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.077	-0.063	15.323	-1.318	-1.318	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.030	0.020	13.759	-0.761	-0.761	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.024	-0.011	10.768	-2.206	-2.206	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.050	0.044	10.422	-0.861	-0.861	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.048	-0.013	8.628	-0.705	-0.705	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.022	0.000	5.755	-4.810	-4.810	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.046	0.020	7.346	1.262	1.262	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.042	-0.022	11.040	0.402	0.402	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.015	-0.018	14.684	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.013	-0.007	16.984	0.390	0.390	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.001	-0.003	20.189	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.082	0.039	22.678	-0.265	-0.265	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.065	0.029	23.466	-0.491	-0.491	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.026	-0.019	22.184	0.190	0.190	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.022	0.029	17.994	-0.368	-0.368	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.060	0.029	19.333	-0.514	-0.514	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.002	0.003	21.270	-0.193	-0.193	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.003	-0.027	17.335	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.003	0.014	15.139	-0.520	-0.520	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.882	-0.945	17.755	-11.992	-11.992	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.785	0.894	20.520	12.331	12.331	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.021	-0.005	12.542	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.049	0.029	15.924	-0.746	-0.746	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.010	-0.001	16.439	-0.513	-0.513	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.804	0.895	15.292	16.330	16.330	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.014	0.006	10.746	-1.574	-1.574	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.041	0.023	9.189	1.386	1.386	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.034	-0.004	11.055	-0.449	-0.449	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.005	0.015	7.256	-0.447	-0.447	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.008	0.013	7.090	-2.700	-2.700	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.011	-0.007	7.214	-1.504	-1.504	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.028	0.006	9.055	0.902	0.902	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.744	-0.887	11.596	-15.518	-15.518	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.003	0.002	14.391	-0.408	-0.408	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.017	0.019	16.766	0.641	0.641	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.021	-0.002	20.237	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.013	-0.015	22.501	0.511	0.511	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.745	0.860	17.542	13.790	13.790	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.046	-0.052	21.734	-0.179	-0.179	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.025	-0.014	24.122	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.035	-0.013	18.676	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.043	-0.007	18.216	-0.210	-0.210	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.856	-0.905	19.068	-11.645	-11.645	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.048	0.032	21.246	-0.203	-0.203	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.008	-0.020	17.041	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.090	-0.051	17.221	-0.482	-0.482	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.041	-0.038	18.255	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.063	-0.019	19.111	0.099	0.099	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.053	-0.046	10.976	0.036	0.036	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.068	0.024	15.509	-0.216	-0.216	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.020	0.024	13.815	-0.780	-0.780	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.022	0.000	12.447	-0.953	-0.953	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.008	0.013	9.155	0.852	0.852	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.039	0.025	12.830	-0.686	-0.686	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.021	-0.001	14.313	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.006	0.027	15.242	0.685	0.685	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.006	0.015	15.829	0.151	0.151	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.953	-0.974	18.000	-11.672	-11.672	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.050	0.009	19.963	0.237	0.237	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.023	0.024	22.033	-0.218	-0.218	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.057	-0.039	23.244	0.489	0.489	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.050	0.039	25.013	0.547	0.547	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.055	-0.056	26.726	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.027	0.005	25.037	-0.248	-0.248	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.002	0.011	23.682	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.002	-0.008	19.055	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.809	-0.887	21.849	-12.520	-12.520	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.035	0.040	24.322	0.238	0.238	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.064	-0.034	18.872	-0.136	-0.136	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.932	-0.966	19.672	-12.853	-12.853	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.953	-0.977	16.853	-17.905	-17.905	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.015	-0.031	16.537	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.002	0.020	17.892	0.504	0.504	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.025	-0.029	15.189	0.455	0.455	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.006	0.010	17.389	-0.067	-0.067	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.065	-0.036	18.853	0.579	0.579	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.029	0.039	19.494	0.653	0.653	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.001	-0.008	19.134	-0.680	-0.680	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.032	0.006	12.624	-0.380	-0.380	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.032	-0.009	16.635	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.005	-0.007	11.303	-0.667	-0.667	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.043	-0.047	15.416	0.814	0.814	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.024	-0.010	15.017	-0.337	-0.337	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.022	-0.022	15.769	0.809	0.809	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.838	-0.908	17.695	-11.776	-11.776	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.041	-0.025	16.999	0.090	0.090	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.083	-0.040	12.201	-0.569	-0.569	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.821	-0.903	11.067	-19.187	-19.187	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.021	0.002	11.254	-0.998	-0.998	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.895	-0.948	9.423	-20.698	-20.698	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.035	-0.028	6.685	-4.200	-4.200	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.036	0.012	6.987	-1.678	-1.678	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.019	-0.005	9.073	-0.496	-0.496	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.851	0.885	6.302	17.963	17.963	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.761	-0.857	9.895	-17.494	-17.494	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.059	-0.034	8.647	1.130	1.130	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.047	-0.024	9.589	-0.261	-0.261	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.022	0.012	13.080	1.145	1.145	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.014	0.014	13.694	0.993	0.993	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.905	0.949	16.043	14.035	14.035	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.007	0.001	12.384	0.241	0.241	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.004	0.004	16.244	0.796	0.796	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.004	-0.002	14.662	-0.599	-0.599	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.036	-0.010	18.565	0.513	0.513	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.037	0.024	20.086	-0.510	-0.510	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.063	0.014	20.256	0.068	0.068	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.012	0.011	22.456	0.181	0.181	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.834	-0.918	24.554	-10.221	-10.221	0.000	0.000	0.000	0.000
170	A	170	HIS	1	0.830	0.876	21.594	12.256	12.256	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.755	-0.823	24.112	-11.104	-11.104	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.003	-0.008	26.609	0.363	0.363	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.008	0.015	26.246	0.281	0.281	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.003	-0.004	24.899	0.170	0.170	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.007	0.001	28.047	0.213	0.213	0.000	0.000	0.000	0.000
176	A	176	TRP	0	-0.003	-0.002	31.326	0.325	0.325	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.018	0.007	27.537	0.222	0.222	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.023	0.000	29.456	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.026	-0.005	27.622	0.413	0.413	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.013	0.011	32.844	0.208	0.208	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.000	-0.002	34.284	0.229	0.229	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.015	0.006	33.555	0.197	0.197	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.005	0.007	35.515	0.260	0.260	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.007	-0.003	39.221	0.221	0.221	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.043	-0.026	39.572	0.165	0.165	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.023	-0.002	40.566	0.143	0.143	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.010	0.001	42.385	0.173	0.173	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.004	0.009	44.702	0.186	0.186	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.002	0.003	42.924	0.166	0.166	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.047	-0.031	45.524	0.068	0.068	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.006	48.450	0.139	0.139	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.066	-0.032	49.714	0.130	0.130	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.032	-0.022	50.359	0.102	0.102	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.011	0.005	52.210	0.066	0.066	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.863	-0.912	54.271	-5.205	-5.205	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.851	0.907	57.252	5.264	5.264	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.851	-0.913	60.462	-4.890	-4.890	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.016	-0.006	60.924	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.898	-0.944	61.031	-4.981	-4.981	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.023	59.191	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.008	0.012	54.623	-0.106	-0.106	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.910	0.959	56.128	5.502	5.502	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.007	-0.006	57.741	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.018	0.001	54.533	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.057	-0.036	52.839	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.045	-0.030	53.275	-0.157	-0.157	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.012	0.005	55.221	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.014	0.016	49.759	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.011	0.001	49.746	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.012	-0.003	45.200	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.060	0.037	45.225	-0.126	-0.126	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.040	0.027	46.096	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.944	0.981	43.607	6.716	6.716	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.827	-0.902	41.049	-7.703	-7.703	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.008	-0.010	40.504	-0.206	-0.206	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.027	-0.009	41.926	-0.078	-0.078	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.832	0.905	37.088	7.868	7.868	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.003	-0.008	34.699	-0.129	-0.129	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.038	0.016	36.970	-0.129	-0.129	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.039	-0.014	39.717	0.095	0.095	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.000	0.011	35.951	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.026	-0.022	31.774	0.284	0.284	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.064	0.026	34.767	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.842	-0.924	31.764	-9.497	-9.497	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.034	0.001	28.576	-0.193	-0.193	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.057	0.025	31.470	-0.097	-0.097	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.000	-0.016	33.977	0.071	0.071	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.030	0.001	26.908	-0.164	-0.164	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.041	-0.006	26.939	-0.287	-0.287	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.004	-0.004	30.470	0.027	0.027	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.069	-0.040	31.294	0.202	0.202	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.035	-0.036	26.977	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.029	-0.030	28.055	-0.224	-0.224	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.012	0.027	29.903	0.130	0.130	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.972	0.976	28.939	9.396	9.396	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.039	0.018	30.754	0.217	0.217	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.039	0.027	32.710	0.163	0.163	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.020	-0.014	34.587	0.238	0.238	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.795	0.891	35.298	7.917	7.917	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.042	0.009	35.062	0.102	0.102	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.001	-0.002	37.226	0.164	0.164	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.035	-0.009	40.130	0.292	0.292	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.783	-0.870	38.945	-7.347	-7.347	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.012	-0.006	40.645	0.122	0.122	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.835	0.911	42.485	6.285	6.285	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.031	0.017	44.792	0.091	0.091	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.018	0.009	42.485	0.228	0.228	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.019	0.000	46.539	0.113	0.113	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.797	-0.896	48.226	-5.931	-5.931	0.000	0.000	0.000	0.000
250	A	250	GLN	0	0.022	0.028	49.752	0.195	0.195	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.003	-0.003	47.752	0.122	0.122	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.024	0.011	51.759	0.119	0.119	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.028	-0.008	54.201	0.164	0.164	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.010	-0.010	52.850	0.125	0.125	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.016	-0.004	53.581	0.099	0.099	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.038	-0.032	57.517	0.105	0.105	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.096	-0.051	59.318	0.169	0.169	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.018	-0.006	60.806	0.051	0.051	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.029	-0.005	58.146	0.040	0.040	0.000	0.000	0.000	0.000
260	A	260	TRP	0	0.026	0.004	57.951	-0.141	-0.141	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.001	-0.004	57.607	-0.090	-0.090	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.789	-0.889	55.619	-5.349	-5.349	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.011	0.010	52.542	-0.123	-0.123	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.007	0.004	52.660	-0.120	-0.120	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.845	0.907	52.287	5.371	5.371	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.006	0.003	47.503	-0.109	-0.109	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.003	-0.002	48.130	-0.149	-0.149	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.013	-0.021	47.890	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.068	-0.031	43.366	0.034	0.034	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.044	-0.037	43.630	-0.138	-0.138	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.079	-0.034	43.133	-0.137	-0.137	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.072	0.039	42.849	-0.128	-0.128	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.892	-0.938	40.096	-7.393	-7.393	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.908	0.954	38.451	7.535	7.535	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.878	-0.942	37.505	-7.699	-7.699	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.959	0.976	34.462	7.752	7.752	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.122	-0.049	32.830	-0.346	-0.346	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.153	-0.081	33.133	-0.106	-0.106	0.000	0.000	0.000	0.000
279	A	279	GLU	-2	-1.852	-1.903	31.248	-18.449	-18.449	0.000	0.000	0.000	0.000

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