FMO DATABASE

FMODB ID: KKLZ3

Calculation Name: 1RM4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | sulfate ion

Ligand 3-letter code: NDP | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RM4

Chain ID: A

ChEMBL ID:

UniProt ID: P19866

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	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4947377.825286
FMO2-HF: Nuclear repulsion	4820390.375521
FMO2-HF: Total energy	-126987.449765
FMO2-MP2: Total energy	-127357.611183

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:0:LYS)

Summations of interaction energy for fragment #1(A:0:LYS)

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.
-230.847	-227.26	11.984	-8.631	-6.94	-0.104

Interaction energy analysis for fragmet #1(A:0:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.734 / q_NPA : 1.842

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	2	LYS	1	0.936	0.971	3.841	85.616	87.023	-0.011	-0.513	-0.883	0.000
27	A	24	PRO	0	0.012	0.026	2.936	-16.723	-15.487	0.132	-0.465	-0.903	-0.004
28	A	25	LEU	0	0.007	0.005	1.794	-59.495	-59.275	11.837	-7.391	-4.666	-0.098
29	A	26	ASP	-1	-0.848	-0.931	3.203	-73.134	-72.445	0.028	-0.237	-0.480	-0.002
30	A	27	VAL	0	0.000	0.011	4.619	3.092	3.064	-0.001	-0.008	0.037	0.000
332	A	329	ALA	0	-0.042	-0.024	4.029	-3.092	-3.029	-0.001	-0.017	-0.045	0.000
4	A	3	VAL	0	0.029	0.013	6.215	7.201	7.201	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.028	0.016	8.536	1.776	1.776	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.007	-0.002	12.160	0.469	0.469	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.003	-0.017	14.847	1.325	1.325	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.046	0.022	18.349	0.823	0.823	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.004	0.010	16.754	-0.483	-0.483	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.017	0.006	20.692	1.108	1.108	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.682	0.775	21.857	22.199	22.199	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.066	0.042	18.959	-0.422	-0.422	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.049	0.034	17.596	-1.382	-1.382	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.858	0.918	17.049	23.518	23.518	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.006	-0.011	18.638	-0.322	-0.322	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.050	0.028	10.617	-0.654	-0.654	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.011	-0.003	12.423	-1.931	-1.931	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.850	0.921	14.306	24.987	24.987	0.000	0.000	0.000	0.000
19	A	18	CYS	0	-0.017	0.007	15.397	0.402	0.402	0.000	0.000	0.000	0.000
20	A	18	TRP	0	-0.037	-0.029	6.763	2.680	2.680	0.000	0.000	0.000	0.000
21	A	18	HIS	1	0.817	0.890	11.529	33.828	33.828	0.000	0.000	0.000	0.000
22	A	19	GLY	0	0.012	0.015	13.291	1.152	1.152	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.750	0.864	10.682	42.321	42.321	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.956	0.975	11.708	33.670	33.670	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.914	-0.966	8.077	-50.959	-50.959	0.000	0.000	0.000	0.000
26	A	23	SER	0	0.032	0.030	6.704	-6.409	-6.409	0.000	0.000	0.000	0.000
31	A	28	VAL	0	-0.033	-0.020	7.391	2.277	2.277	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.020	-0.007	10.046	3.695	3.695	0.000	0.000	0.000	0.000
33	A	30	ILE	0	0.010	0.015	13.408	-0.920	-0.920	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.010	-0.018	16.210	1.706	1.706	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.824	-0.932	19.375	-25.297	-25.297	0.000	0.000	0.000	0.000
36	A	33	THR	0	-0.010	0.001	22.126	0.323	0.323	0.000	0.000	0.000	0.000
37	A	34	GLY	0	-0.020	0.003	25.425	0.979	0.979	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.008	0.004	24.352	0.631	0.631	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.008	0.008	21.563	0.058	0.058	0.000	0.000	0.000	0.000
40	A	38	LYS	1	0.975	0.972	23.519	19.675	19.675	0.000	0.000	0.000	0.000
41	A	39	GLN	0	-0.004	0.012	26.026	0.051	0.051	0.000	0.000	0.000	0.000
42	A	40	ALA	0	0.062	0.030	20.465	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.024	-0.007	21.768	-0.664	-0.664	0.000	0.000	0.000	0.000
44	A	42	HIS	0	-0.016	0.002	22.755	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.009	-0.019	24.629	0.222	0.222	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.007	0.023	17.620	-0.316	-0.316	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.849	0.926	21.919	23.653	23.653	0.000	0.000	0.000	0.000
48	A	46	TYR	0	0.002	-0.005	23.939	0.385	0.385	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.717	-0.837	25.071	-23.343	-23.343	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.027	-0.017	27.224	0.185	0.185	0.000	0.000	0.000	0.000
51	A	49	ILE	0	-0.089	-0.035	27.329	0.651	0.651	0.000	0.000	0.000	0.000
52	A	50	LEU	0	0.002	-0.006	21.988	0.272	0.272	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.055	0.042	26.043	-0.146	-0.146	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.044	-0.040	25.942	-0.774	-0.774	0.000	0.000	0.000	0.000
55	A	53	PHE	0	-0.022	-0.003	16.923	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.915	-0.951	22.939	-23.761	-23.761	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.044	0.019	18.915	-1.241	-1.241	0.000	0.000	0.000	0.000
58	A	56	ASP	-1	-0.913	-0.948	20.567	-23.992	-23.992	0.000	0.000	0.000	0.000
59	A	57	VAL	0	-0.101	-0.048	19.474	-1.266	-1.266	0.000	0.000	0.000	0.000
60	A	58	LYS	1	0.948	0.976	20.723	27.123	27.123	0.000	0.000	0.000	0.000
61	A	59	THR	0	0.009	-0.002	20.968	-1.285	-1.285	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.014	-0.002	19.615	0.215	0.215	0.000	0.000	0.000	0.000
63	A	60	GLY	0	0.020	0.014	21.690	-0.564	-0.564	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.878	-0.941	24.480	-24.298	-24.298	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.044	-0.038	21.767	-0.462	-0.462	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.019	0.004	17.667	-1.776	-1.776	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.012	-0.002	17.002	2.044	2.044	0.000	0.000	0.000	0.000
68	A	65	SER	0	-0.059	-0.026	16.498	-1.615	-1.615	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.028	0.000	15.180	1.717	1.717	0.000	0.000	0.000	0.000
70	A	67	ASP	-1	-0.748	-0.852	15.503	-33.567	-33.567	0.000	0.000	0.000	0.000
71	A	68	GLY	0	-0.016	0.000	16.429	-0.574	-0.574	0.000	0.000	0.000	0.000
72	A	69	LYS	1	0.869	0.944	7.891	57.606	57.606	0.000	0.000	0.000	0.000
73	A	70	VAL	0	-0.005	-0.014	13.349	1.484	1.484	0.000	0.000	0.000	0.000
74	A	71	ILE	0	-0.045	-0.015	11.741	-3.554	-3.554	0.000	0.000	0.000	0.000
75	A	72	LYS	1	0.916	0.969	13.799	34.209	34.209	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.031	-0.024	15.874	-0.488	-0.488	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.021	-0.009	18.324	0.669	0.669	0.000	0.000	0.000	0.000
78	A	75	SER	0	0.007	-0.028	20.706	0.040	0.040	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.784	-0.883	23.438	-22.767	-22.767	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.940	0.971	24.269	19.390	19.390	0.000	0.000	0.000	0.000
81	A	78	ASN	0	-0.057	-0.035	26.396	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	79	PRO	0	0.009	-0.016	21.474	-0.251	-0.251	0.000	0.000	0.000	0.000
83	A	80	VAL	0	0.002	0.013	21.420	-1.227	-1.227	0.000	0.000	0.000	0.000
84	A	81	ASN	0	-0.029	-0.013	22.525	-0.345	-0.345	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.063	-0.001	18.868	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	83	PRO	0	0.062	0.039	16.918	-0.508	-0.508	0.000	0.000	0.000	0.000
87	A	84	TRP	0	-0.054	-0.069	14.290	-3.008	-3.008	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.053	0.034	13.007	-3.611	-3.611	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.923	-0.952	13.148	-35.745	-35.745	0.000	0.000	0.000	0.000
90	A	87	MET	0	-0.100	-0.055	11.914	-0.430	-0.430	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.006	0.010	9.147	-5.377	-5.377	0.000	0.000	0.000	0.000
92	A	89	ILE	0	-0.051	-0.032	8.301	-7.703	-7.703	0.000	0.000	0.000	0.000
93	A	90	ASP	-1	-0.814	-0.879	5.347	-91.894	-91.894	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.005	-0.009	8.844	4.764	4.764	0.000	0.000	0.000	0.000
95	A	92	VAL	0	0.004	0.002	10.858	-0.560	-0.560	0.000	0.000	0.000	0.000
96	A	93	ILE	0	0.012	0.011	11.371	1.178	1.178	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.725	-0.833	14.798	-27.709	-27.709	0.000	0.000	0.000	0.000
98	A	95	GLY	0	0.046	0.048	18.579	0.758	0.758	0.000	0.000	0.000	0.000
99	A	96	THR	0	-0.083	-0.069	20.334	1.821	1.821	0.000	0.000	0.000	0.000
100	A	97	GLY	0	-0.012	0.001	23.534	1.094	1.094	0.000	0.000	0.000	0.000
101	A	98	VAL	0	-0.059	-0.033	25.549	0.971	0.971	0.000	0.000	0.000	0.000
102	A	99	PHE	0	-0.042	-0.021	23.164	0.845	0.845	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.023	0.008	23.138	-1.046	-1.046	0.000	0.000	0.000	0.000
104	A	101	ASP	-1	-0.841	-0.934	24.884	-22.616	-22.616	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.919	0.938	24.072	24.631	24.631	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.878	-0.924	25.128	-22.601	-22.601	0.000	0.000	0.000	0.000
107	A	104	GLY	0	-0.055	-0.037	26.170	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	105	ALA	0	-0.005	-0.010	20.810	-0.661	-0.661	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.049	0.018	21.157	-1.490	-1.490	0.000	0.000	0.000	0.000
110	A	107	LYS	1	0.881	0.948	21.861	22.958	22.958	0.000	0.000	0.000	0.000
111	A	108	HIS	0	0.016	0.006	17.629	-1.135	-1.135	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.012	0.011	16.443	-1.371	-1.371	0.000	0.000	0.000	0.000
113	A	110	GLN	0	-0.051	-0.021	18.410	0.207	0.207	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.014	0.021	18.836	0.290	0.290	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.007	0.003	16.099	-0.978	-0.978	0.000	0.000	0.000	0.000
116	A	113	ALA	0	-0.052	-0.022	13.154	-3.028	-3.028	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.788	0.876	7.871	66.087	66.087	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.827	0.919	12.092	46.199	46.199	0.000	0.000	0.000	0.000
119	A	116	VAL	0	-0.027	-0.004	14.096	-0.825	-0.825	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.025	0.022	12.836	0.940	0.940	0.000	0.000	0.000	0.000
121	A	118	ILE	0	-0.014	-0.013	15.725	0.232	0.232	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.069	-0.057	17.531	0.629	0.629	0.000	0.000	0.000	0.000
123	A	120	ALA	0	0.020	0.003	19.924	1.332	1.332	0.000	0.000	0.000	0.000
124	A	121	PRO	0	-0.043	-0.011	22.798	-0.668	-0.668	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.045	0.043	24.178	0.243	0.243	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.887	0.942	24.823	21.377	21.377	0.000	0.000	0.000	0.000
127	A	123	GLY	0	0.023	0.001	27.689	-0.199	-0.199	0.000	0.000	0.000	0.000
128	A	124	ASP	-1	-0.889	-0.941	27.191	-23.349	-23.349	0.000	0.000	0.000	0.000
129	A	125	ILE	0	-0.065	-0.016	21.584	-0.904	-0.904	0.000	0.000	0.000	0.000
130	A	126	PRO	0	0.031	0.030	20.365	0.683	0.683	0.000	0.000	0.000	0.000
131	A	127	THR	0	-0.042	-0.021	20.813	-0.748	-0.748	0.000	0.000	0.000	0.000
132	A	128	TYR	0	-0.031	-0.029	17.778	0.796	0.796	0.000	0.000	0.000	0.000
133	A	129	VAL	0	-0.022	-0.019	19.938	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	130	VAL	0	0.013	0.000	15.896	0.294	0.294	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.039	0.018	19.058	1.061	1.061	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.127	-0.077	21.608	1.566	1.566	0.000	0.000	0.000	0.000
137	A	133	ASN	0	0.036	0.008	21.736	0.333	0.333	0.000	0.000	0.000	0.000
138	A	134	GLU	-1	-0.798	-0.892	16.639	-30.571	-30.571	0.000	0.000	0.000	0.000
139	A	135	GLU	-1	-0.935	-0.973	17.294	-29.810	-29.810	0.000	0.000	0.000	0.000
140	A	136	GLY	0	-0.010	0.001	18.908	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	137	TYR	0	-0.037	-0.012	11.644	0.048	0.048	0.000	0.000	0.000	0.000
142	A	138	THR	0	-0.008	0.001	16.581	-0.985	-0.985	0.000	0.000	0.000	0.000
143	A	139	HIS	0	0.019	0.021	9.706	3.411	3.411	0.000	0.000	0.000	0.000
144	A	140	ALA	0	0.019	0.002	14.586	-0.934	-0.934	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.794	-0.888	16.923	-30.929	-30.929	0.000	0.000	0.000	0.000
146	A	142	THR	0	-0.032	-0.021	16.282	-2.046	-2.046	0.000	0.000	0.000	0.000
147	A	143	ILE	0	-0.013	-0.012	17.103	-1.045	-1.045	0.000	0.000	0.000	0.000
148	A	144	ILE	0	0.020	0.025	14.218	1.385	1.385	0.000	0.000	0.000	0.000
149	A	145	SER	0	-0.027	-0.036	18.576	0.182	0.182	0.000	0.000	0.000	0.000
150	A	146	ASN	0	0.080	0.034	17.482	-0.970	-0.970	0.000	0.000	0.000	0.000
151	A	147	ALA	0	0.051	0.024	19.412	1.037	1.037	0.000	0.000	0.000	0.000
152	A	148	SER	0	-0.013	0.007	22.931	-0.355	-0.355	0.000	0.000	0.000	0.000
153	A	149	CYS	-1	-0.703	-0.720	24.588	-21.862	-21.862	0.000	0.000	0.000	0.000
154	A	150	THR	0	0.004	-0.067	25.499	0.281	0.281	0.000	0.000	0.000	0.000
155	A	151	THR	0	-0.053	-0.037	25.747	0.711	0.711	0.000	0.000	0.000	0.000
156	A	152	ASN	0	-0.015	-0.023	21.178	-0.559	-0.559	0.000	0.000	0.000	0.000
157	A	153	CYS	0	-0.037	0.015	24.457	0.185	0.185	0.000	0.000	0.000	0.000
158	A	154	LEU	0	0.007	0.000	27.357	0.346	0.346	0.000	0.000	0.000	0.000
159	A	155	ALA	0	0.019	0.006	26.184	0.411	0.411	0.000	0.000	0.000	0.000
160	A	156	PRO	0	0.043	0.023	24.601	0.382	0.382	0.000	0.000	0.000	0.000
161	A	157	PHE	0	0.047	0.020	27.181	0.369	0.369	0.000	0.000	0.000	0.000
162	A	158	VAL	0	0.005	-0.003	30.832	0.621	0.621	0.000	0.000	0.000	0.000
163	A	159	LYS	1	0.915	0.966	25.861	23.163	23.163	0.000	0.000	0.000	0.000
164	A	160	VAL	0	-0.014	-0.004	29.806	0.365	0.365	0.000	0.000	0.000	0.000
165	A	161	LEU	0	0.000	0.001	32.252	0.531	0.531	0.000	0.000	0.000	0.000
166	A	162	ASP	-1	-0.875	-0.950	33.918	-16.705	-16.705	0.000	0.000	0.000	0.000
167	A	163	GLN	0	-0.044	-0.027	30.596	0.232	0.232	0.000	0.000	0.000	0.000
168	A	164	LYS	1	0.779	0.883	32.758	18.434	18.434	0.000	0.000	0.000	0.000
169	A	165	PHE	0	-0.047	-0.020	37.313	0.431	0.431	0.000	0.000	0.000	0.000
170	A	166	GLY	0	0.059	0.049	38.447	0.441	0.441	0.000	0.000	0.000	0.000
171	A	167	ILE	0	-0.032	-0.014	35.776	0.442	0.442	0.000	0.000	0.000	0.000
172	A	168	ILE	0	-0.025	-0.007	39.620	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	169	LYS	1	0.887	0.932	41.324	13.277	13.277	0.000	0.000	0.000	0.000
174	A	170	GLY	0	0.058	0.020	40.158	0.031	0.031	0.000	0.000	0.000	0.000
175	A	171	THR	0	-0.094	-0.044	40.037	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	172	MET	0	0.005	0.020	33.592	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	173	THR	0	0.008	-0.010	38.135	0.299	0.299	0.000	0.000	0.000	0.000
178	A	174	THR	0	-0.038	-0.015	32.752	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	175	THR	0	0.018	0.015	35.753	0.397	0.397	0.000	0.000	0.000	0.000
180	A	176	HIS	1	0.744	0.803	29.287	19.309	19.309	0.000	0.000	0.000	0.000
181	A	177	SER	0	0.061	0.029	31.939	0.602	0.602	0.000	0.000	0.000	0.000
182	A	178	TYR	0	-0.022	0.022	33.247	-0.547	-0.547	0.000	0.000	0.000	0.000
183	A	179	THR	0	0.052	0.013	29.651	-0.429	-0.429	0.000	0.000	0.000	0.000
184	A	180	GLY	0	0.003	-0.007	30.672	0.485	0.485	0.000	0.000	0.000	0.000
185	A	181	ASP	-1	-0.843	-0.891	31.606	-18.210	-18.210	0.000	0.000	0.000	0.000
186	A	182	GLN	0	0.029	0.015	33.168	0.123	0.123	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.833	0.923	36.124	16.307	16.307	0.000	0.000	0.000	0.000
188	A	184	LEU	0	0.023	0.020	38.546	0.077	0.077	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.007	-0.014	40.027	0.282	0.282	0.000	0.000	0.000	0.000
190	A	186	ASP	-1	-0.799	-0.886	43.072	-13.704	-13.704	0.000	0.000	0.000	0.000
191	A	187	ALA	0	0.020	0.016	42.209	0.181	0.181	0.000	0.000	0.000	0.000
192	A	188	SER	0	0.016	0.011	41.441	-0.066	-0.066	0.000	0.000	0.000	0.000
193	A	190	HIS	0	0.005	0.004	35.743	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	191	ARG	1	0.965	0.991	37.869	16.400	16.400	0.000	0.000	0.000	0.000
195	A	192	ASP	-1	-0.787	-0.877	38.934	-15.347	-15.347	0.000	0.000	0.000	0.000
196	A	193	LEU	0	0.039	-0.006	40.760	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	194	ARG	1	0.940	0.980	42.072	14.152	14.152	0.000	0.000	0.000	0.000
198	A	195	ARG	1	0.828	0.883	32.876	17.798	17.798	0.000	0.000	0.000	0.000
199	A	196	ALA	0	-0.018	-0.010	39.774	-0.231	-0.231	0.000	0.000	0.000	0.000
200	A	197	ARG	1	0.826	0.910	42.216	13.397	13.397	0.000	0.000	0.000	0.000
201	A	198	ALA	0	0.015	0.010	41.793	-0.377	-0.377	0.000	0.000	0.000	0.000
202	A	199	ALA	0	0.025	0.008	38.112	0.162	0.162	0.000	0.000	0.000	0.000
203	A	200	CYS	0	-0.029	-0.021	39.805	-0.168	-0.168	0.000	0.000	0.000	0.000
204	A	201	LEU	0	-0.008	0.000	41.155	0.206	0.206	0.000	0.000	0.000	0.000
205	A	202	ASN	0	-0.045	-0.020	43.425	0.558	0.558	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.051	0.034	42.497	-0.360	-0.360	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.042	-0.025	40.320	0.293	0.293	0.000	0.000	0.000	0.000
208	A	205	PRO	0	-0.011	-0.006	40.233	-0.383	-0.383	0.000	0.000	0.000	0.000
209	A	206	THR	0	-0.052	-0.038	36.614	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	207	SER	0	0.015	0.012	37.220	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	208	THR	0	0.009	-0.006	33.149	-0.620	-0.620	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.029	0.017	31.983	0.354	0.354	0.000	0.000	0.000	0.000
213	A	210	ALA	0	-0.003	0.007	30.151	-0.133	-0.133	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.047	0.024	31.147	-0.268	-0.268	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.930	0.961	33.293	16.768	16.768	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.022	0.009	27.611	-0.127	-0.127	0.000	0.000	0.000	0.000
217	A	214	VAL	0	0.059	0.018	28.253	-0.605	-0.605	0.000	0.000	0.000	0.000
218	A	215	ALA	0	-0.029	-0.009	29.712	-0.134	-0.134	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.079	-0.033	27.041	0.237	0.237	0.000	0.000	0.000	0.000
220	A	217	VAL	0	-0.019	0.009	24.042	-0.435	-0.435	0.000	0.000	0.000	0.000
221	A	218	LEU	0	0.027	0.018	26.462	-0.111	-0.111	0.000	0.000	0.000	0.000
222	A	219	PRO	0	0.047	0.016	28.884	0.843	0.843	0.000	0.000	0.000	0.000
223	A	220	ASN	0	0.016	0.009	32.055	0.686	0.686	0.000	0.000	0.000	0.000
224	A	221	LEU	0	0.001	-0.004	32.997	0.659	0.659	0.000	0.000	0.000	0.000
225	A	222	LYS	1	0.939	0.969	34.703	17.380	17.380	0.000	0.000	0.000	0.000
226	A	223	GLY	0	-0.055	-0.032	36.001	0.379	0.379	0.000	0.000	0.000	0.000
227	A	224	LYS	1	0.853	0.947	38.011	16.408	16.408	0.000	0.000	0.000	0.000
228	A	225	LEU	0	0.036	0.034	34.400	0.274	0.274	0.000	0.000	0.000	0.000
229	A	226	ASN	0	-0.081	-0.033	38.164	-0.128	-0.128	0.000	0.000	0.000	0.000
230	A	227	GLY	0	0.094	0.023	37.836	-0.145	-0.145	0.000	0.000	0.000	0.000
231	A	228	ILE	0	-0.076	-0.025	38.410	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.019	0.001	35.402	-0.356	-0.356	0.000	0.000	0.000	0.000
233	A	230	LEU	0	0.016	0.004	37.409	0.429	0.429	0.000	0.000	0.000	0.000
234	A	231	ARG	1	0.854	0.917	31.665	18.157	18.157	0.000	0.000	0.000	0.000
235	A	232	VAL	0	0.041	0.019	37.429	0.589	0.589	0.000	0.000	0.000	0.000
236	A	233	PRO	0	-0.012	-0.002	37.786	-0.477	-0.477	0.000	0.000	0.000	0.000
237	A	234	THR	0	-0.008	-0.018	35.169	0.262	0.262	0.000	0.000	0.000	0.000
238	A	235	PRO	0	-0.026	-0.018	32.454	-0.192	-0.192	0.000	0.000	0.000	0.000
239	A	236	ASN	0	-0.019	-0.051	26.656	-0.499	-0.499	0.000	0.000	0.000	0.000
240	A	237	VAL	0	-0.016	0.022	29.317	0.471	0.471	0.000	0.000	0.000	0.000
241	A	238	SER	0	-0.053	-0.016	30.631	0.769	0.769	0.000	0.000	0.000	0.000
242	A	239	VAL	0	0.036	0.022	32.062	-0.304	-0.304	0.000	0.000	0.000	0.000
243	A	240	VAL	0	-0.043	-0.026	32.142	0.243	0.243	0.000	0.000	0.000	0.000
244	A	241	ASP	-1	-0.781	-0.858	34.821	-14.878	-14.878	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.009	-0.012	35.037	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	243	VAL	0	0.011	0.000	38.064	0.244	0.244	0.000	0.000	0.000	0.000
247	A	244	VAL	0	0.003	-0.015	37.999	-0.147	-0.147	0.000	0.000	0.000	0.000
248	A	245	GLN	0	-0.051	-0.025	41.344	0.144	0.144	0.000	0.000	0.000	0.000
249	A	246	VAL	0	-0.032	-0.021	40.464	-0.355	-0.355	0.000	0.000	0.000	0.000
250	A	247	SER	0	-0.034	-0.027	42.748	0.430	0.430	0.000	0.000	0.000	0.000
251	A	248	LYS	1	0.777	0.902	42.230	14.798	14.798	0.000	0.000	0.000	0.000
252	A	249	LYS	1	0.940	0.968	44.470	12.127	12.127	0.000	0.000	0.000	0.000
253	A	250	THR	0	-0.030	-0.042	42.585	-0.154	-0.154	0.000	0.000	0.000	0.000
254	A	251	PHE	0	0.054	0.017	44.805	0.240	0.240	0.000	0.000	0.000	0.000
255	A	252	ALA	0	0.040	0.022	43.027	-0.328	-0.328	0.000	0.000	0.000	0.000
256	A	253	GLU	-1	-0.874	-0.947	41.706	-13.801	-13.801	0.000	0.000	0.000	0.000
257	A	254	GLU	-1	-0.784	-0.854	41.331	-14.610	-14.610	0.000	0.000	0.000	0.000
258	A	255	VAL	0	-0.002	-0.002	38.374	-0.464	-0.464	0.000	0.000	0.000	0.000
259	A	256	ASN	0	0.021	-0.004	37.404	-0.835	-0.835	0.000	0.000	0.000	0.000
260	A	257	ALA	0	-0.060	-0.024	36.603	-0.465	-0.465	0.000	0.000	0.000	0.000
261	A	258	ALA	0	0.020	0.012	35.908	-0.464	-0.464	0.000	0.000	0.000	0.000
262	A	259	PHE	0	-0.002	-0.007	32.807	-0.618	-0.618	0.000	0.000	0.000	0.000
263	A	260	ARG	1	0.854	0.909	31.664	15.653	15.653	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.776	-0.866	31.345	-18.007	-18.007	0.000	0.000	0.000	0.000
265	A	262	SER	0	-0.016	-0.048	29.203	-0.283	-0.283	0.000	0.000	0.000	0.000
266	A	263	ALA	0	-0.046	-0.017	27.238	-0.911	-0.911	0.000	0.000	0.000	0.000
267	A	264	ASP	-1	-0.925	-0.962	26.715	-20.520	-20.520	0.000	0.000	0.000	0.000
268	A	265	ASN	0	-0.110	-0.070	26.366	-0.739	-0.739	0.000	0.000	0.000	0.000
269	A	266	GLU	-1	-0.839	-0.890	24.679	-21.842	-21.842	0.000	0.000	0.000	0.000
270	A	267	LEU	0	-0.015	0.001	23.580	-0.870	-0.870	0.000	0.000	0.000	0.000
271	A	268	LYS	1	0.993	1.020	22.790	23.656	23.656	0.000	0.000	0.000	0.000
272	A	269	GLY	0	-0.007	-0.005	20.673	-1.241	-1.241	0.000	0.000	0.000	0.000
273	A	270	ILE	0	-0.057	-0.030	18.766	-0.636	-0.636	0.000	0.000	0.000	0.000
274	A	271	LEU	0	-0.025	-0.026	22.499	0.535	0.535	0.000	0.000	0.000	0.000
275	A	272	SER	0	0.008	0.001	26.330	-0.134	-0.134	0.000	0.000	0.000	0.000
276	A	273	VAL	0	-0.019	-0.016	28.756	0.297	0.297	0.000	0.000	0.000	0.000
277	A	274	CYS	0	-0.046	-0.010	32.581	-0.281	-0.281	0.000	0.000	0.000	0.000
278	A	275	ASP	-1	-0.758	-0.829	34.586	-15.993	-15.993	0.000	0.000	0.000	0.000
279	A	276	GLU	-1	-0.899	-0.948	37.215	-15.866	-15.866	0.000	0.000	0.000	0.000
280	A	277	PRO	0	-0.031	-0.011	38.385	-0.227	-0.227	0.000	0.000	0.000	0.000
281	A	278	LEU	0	-0.026	-0.002	34.387	0.138	0.138	0.000	0.000	0.000	0.000
282	A	279	VAL	0	-0.022	-0.022	37.370	0.216	0.216	0.000	0.000	0.000	0.000
283	A	280	SER	0	-0.005	-0.011	34.499	-0.378	-0.378	0.000	0.000	0.000	0.000
284	A	281	ILE	0	-0.038	-0.032	32.911	-0.645	-0.645	0.000	0.000	0.000	0.000
285	A	282	ASP	-1	-0.792	-0.896	32.378	-17.361	-17.361	0.000	0.000	0.000	0.000
286	A	283	PHE	0	0.022	0.012	29.876	-0.577	-0.577	0.000	0.000	0.000	0.000
287	A	284	ARG	1	0.885	0.951	28.205	18.577	18.577	0.000	0.000	0.000	0.000
288	A	285	CYS	0	-0.058	-0.033	23.948	0.148	0.148	0.000	0.000	0.000	0.000
289	A	286	THR	0	0.007	0.002	23.931	-0.609	-0.609	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.815	-0.895	19.682	-28.790	-28.790	0.000	0.000	0.000	0.000
291	A	288	VAL	0	-0.030	0.012	20.610	-1.121	-1.121	0.000	0.000	0.000	0.000
292	A	289	SER	0	-0.010	-0.009	22.128	-0.185	-0.185	0.000	0.000	0.000	0.000
293	A	290	SER	0	-0.064	-0.044	23.900	0.944	0.944	0.000	0.000	0.000	0.000
294	A	291	THR	0	0.022	0.014	27.542	-0.496	-0.496	0.000	0.000	0.000	0.000
295	A	292	ILE	0	-0.008	-0.002	30.199	0.362	0.362	0.000	0.000	0.000	0.000
296	A	293	ASP	-1	-0.790	-0.882	33.556	-15.985	-15.985	0.000	0.000	0.000	0.000
297	A	294	SER	0	-0.021	-0.047	36.684	0.451	0.451	0.000	0.000	0.000	0.000
298	A	295	SER	0	-0.023	-0.020	38.717	0.466	0.466	0.000	0.000	0.000	0.000
299	A	296	LEU	0	-0.021	-0.015	39.568	0.389	0.389	0.000	0.000	0.000	0.000
300	A	297	THR	0	-0.080	-0.034	38.738	0.031	0.031	0.000	0.000	0.000	0.000
301	A	298	MET	0	-0.034	-0.017	41.235	0.467	0.467	0.000	0.000	0.000	0.000
302	A	299	VAL	0	-0.020	-0.005	43.912	-0.249	-0.249	0.000	0.000	0.000	0.000
303	A	300	MET	0	-0.004	0.002	46.282	0.377	0.377	0.000	0.000	0.000	0.000
304	A	301	GLY	0	0.009	-0.007	49.066	-0.107	-0.107	0.000	0.000	0.000	0.000
305	A	302	ASP	-1	-0.907	-0.949	48.815	-12.172	-12.172	0.000	0.000	0.000	0.000
306	A	303	ASP	-1	-0.856	-0.929	46.436	-13.082	-13.082	0.000	0.000	0.000	0.000
307	A	304	MET	0	-0.018	0.002	45.305	-0.318	-0.318	0.000	0.000	0.000	0.000
308	A	305	VAL	0	0.033	0.018	40.371	0.137	0.137	0.000	0.000	0.000	0.000
309	A	306	LYS	1	0.789	0.876	41.493	14.243	14.243	0.000	0.000	0.000	0.000
310	A	307	VAL	0	0.029	0.011	35.744	0.040	0.040	0.000	0.000	0.000	0.000
311	A	308	ILE	0	0.009	0.013	36.948	-0.109	-0.109	0.000	0.000	0.000	0.000
312	A	309	ALA	0	0.005	0.012	31.696	-0.164	-0.164	0.000	0.000	0.000	0.000
313	A	310	TRP	0	0.018	-0.006	31.948	-0.129	-0.129	0.000	0.000	0.000	0.000
314	A	311	TYR	0	0.023	-0.036	27.027	-0.292	-0.292	0.000	0.000	0.000	0.000
315	A	312	ASP	-1	-0.712	-0.823	25.095	-22.656	-22.656	0.000	0.000	0.000	0.000
316	A	313	ASN	0	-0.019	-0.012	24.958	-0.218	-0.218	0.000	0.000	0.000	0.000
317	A	314	GLU	-1	-0.818	-0.881	23.737	-23.402	-23.402	0.000	0.000	0.000	0.000
318	A	315	TRP	0	0.011	0.000	18.933	-1.527	-1.527	0.000	0.000	0.000	0.000
319	A	316	GLY	0	0.075	0.048	20.213	-1.340	-1.340	0.000	0.000	0.000	0.000
320	A	317	TYR	0	-0.094	-0.052	20.165	-1.328	-1.328	0.000	0.000	0.000	0.000
321	A	318	SER	0	-0.013	-0.039	17.600	-1.448	-1.448	0.000	0.000	0.000	0.000
322	A	319	GLN	0	0.037	0.009	15.796	-4.636	-4.636	0.000	0.000	0.000	0.000
323	A	320	ARG	1	0.781	0.880	15.290	28.603	28.603	0.000	0.000	0.000	0.000
324	A	321	VAL	0	-0.021	-0.008	14.081	-1.476	-1.476	0.000	0.000	0.000	0.000
325	A	322	VAL	0	-0.063	-0.025	10.344	-2.716	-2.716	0.000	0.000	0.000	0.000
326	A	323	ASP	-1	-0.728	-0.831	10.748	-40.671	-40.671	0.000	0.000	0.000	0.000
327	A	324	LEU	0	0.004	0.004	11.915	-1.930	-1.930	0.000	0.000	0.000	0.000
328	A	325	ALA	0	0.003	-0.001	9.071	-1.852	-1.852	0.000	0.000	0.000	0.000
329	A	326	ASP	-1	-0.865	-0.955	7.086	-65.560	-65.560	0.000	0.000	0.000	0.000
330	A	327	ILE	0	-0.044	-0.021	7.913	-3.941	-3.941	0.000	0.000	0.000	0.000
331	A	328	VAL	0	-0.035	-0.024	8.683	-0.781	-0.781	0.000	0.000	0.000	0.000
333	A	330	ASN	0	-0.025	-0.023	6.106	-9.539	-9.539	0.000	0.000	0.000	0.000
334	A	331	LYS	1	0.902	0.967	8.059	43.458	43.458	0.000	0.000	0.000	0.000
335	A	332	TRP	0	-0.041	-0.022	6.888	3.217	3.217	0.000	0.000	0.000	0.000
336	A	333	GLN	-1	-0.943	-0.962	9.035	-57.779	-57.779	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:LYS)