FMO DATABASE

FMODB ID: N847Q

Calculation Name: 6P8C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | glycerol | magnesium ion | chloride ion

Ligand 3-letter code: NAP | GOL | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6P8C

Chain ID: A

ChEMBL ID:

UniProt ID: O26337

Base Structure: X-ray

Registration Date: 2025-10-04

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2466823.561071
FMO2-HF: Nuclear repulsion	2382760.288508
FMO2-HF: Total energy	-84063.272564
FMO2-MP2: Total energy	-84303.700302

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.
-255.369	-248.441	0.709	-3.248	-4.389	-0.024

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 : 0.914

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	PRO	0	0.057	0.037	3.866	0.883	3.002	-0.010	-0.924	-1.185	-0.002
133	A	133	GLU	-1	-0.953	-0.977	2.712	-80.254	-77.753	0.312	-1.384	-1.429	-0.012
134	A	134	ARG	1	0.855	0.920	4.410	29.715	29.798	-0.001	-0.011	-0.071	0.000
136	A	136	HIS	0	-0.021	-0.003	3.347	-5.686	-3.461	0.408	-0.929	-1.704	-0.010
4	A	4	TYR	0	-0.087	-0.065	6.231	-0.105	-0.105	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.037	-0.022	8.981	1.394	1.394	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.032	0.016	11.925	0.958	0.958	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	0.003	15.599	0.117	0.117	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.038	0.018	18.081	0.851	0.851	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.024	-0.019	21.189	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.039	0.030	24.518	0.149	0.149	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.050	-0.015	28.271	-0.225	-0.225	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.008	-0.018	30.666	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.049	0.025	33.207	-0.222	-0.222	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.824	-0.879	34.954	-8.730	-8.730	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.011	0.000	31.392	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.797	0.886	30.641	8.710	8.710	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.021	0.002	26.374	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.019	0.010	30.229	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.016	0.010	32.830	0.071	0.071	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.015	35.286	-0.156	-0.156	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.079	-0.047	36.920	0.070	0.070	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.010	-0.002	34.255	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.082	-0.043	34.436	-0.178	-0.178	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.063	0.012	31.741	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.867	-0.905	32.980	-8.914	-8.914	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.052	-0.020	31.813	0.235	0.235	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.046	-0.041	29.680	0.095	0.095	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.098	0.055	32.610	0.195	0.195	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.929	-0.977	32.958	-8.763	-8.763	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.905	-0.971	32.881	-8.811	-8.811	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.697	-0.819	28.075	-11.443	-11.443	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.010	28.207	-0.430	-0.430	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.844	0.919	28.360	8.789	8.789	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.952	0.986	22.796	11.981	11.981	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	-0.011	23.372	-0.553	-0.553	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.033	0.004	23.104	-0.526	-0.526	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.915	-0.961	23.867	-11.187	-11.187	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.022	-0.021	19.951	-0.462	-0.462	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.746	0.831	18.956	12.369	12.369	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.900	18.905	11.461	11.461	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.968	-0.967	18.295	-14.752	-14.752	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.096	-0.041	14.460	-1.237	-1.237	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.745	-0.855	10.985	-22.671	-22.671	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.028	-0.026	12.363	0.261	0.261	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.008	0.013	14.221	0.208	0.208	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.026	-0.007	12.458	-0.352	-0.352	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.038	0.021	16.655	0.724	0.724	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.007	0.001	19.526	-0.596	-0.596	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.038	-0.025	21.292	0.713	0.713	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.013	-0.030	23.857	0.473	0.473	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.065	0.055	24.460	0.306	0.306	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.007	-0.004	23.618	0.378	0.378	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.063	-0.058	26.597	0.400	0.400	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.043	0.005	29.429	0.386	0.386	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.850	-0.937	28.763	-10.570	-10.570	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.928	29.689	-10.129	-10.129	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.018	0.021	25.501	0.189	0.189	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.837	0.867	26.508	10.272	10.272	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.034	-0.006	21.105	-0.289	-0.289	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.034	0.007	22.254	-0.429	-0.429	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.000	0.013	22.686	0.193	0.193	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.109	-0.074	25.365	0.552	0.552	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.929	0.967	28.811	10.041	10.041	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.006	0.003	27.221	0.259	0.259	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.913	-0.940	29.505	-9.374	-9.374	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.004	-0.003	26.402	-0.364	-0.364	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.017	0.002	26.154	0.434	0.434	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.029	-0.042	25.977	-0.288	-0.288	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.013	-0.006	22.415	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.786	-0.869	20.776	-12.815	-12.815	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.008	-0.012	21.227	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.002	0.030	16.725	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.019	14.226	0.692	0.692	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.815	0.904	16.157	12.765	12.765	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.007	-0.004	13.369	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.000	0.001	16.781	0.549	0.549	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	0.007	15.791	-0.591	-0.591	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.740	-0.878	18.323	-12.358	-12.358	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.031	0.004	20.133	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.027	0.009	21.112	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.040	0.031	23.020	0.639	0.639	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.865	0.918	24.312	12.449	12.449	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.016	-0.010	23.699	0.337	0.337	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.005	0.011	26.209	0.045	0.045	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.002	0.001	29.032	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.008	-0.014	30.064	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.002	-0.001	28.891	0.254	0.254	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.871	0.925	28.747	9.485	9.485	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.015	0.020	22.540	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.057	-0.022	23.797	-0.618	-0.618	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.013	-0.014	26.171	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.950	25.964	-10.920	-10.920	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.791	-0.823	26.011	-11.172	-11.172	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.037	0.014	21.084	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.004	0.018	17.956	0.195	0.195	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.000	-0.004	19.153	-0.409	-0.409	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.016	0.011	13.995	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.023	-0.013	17.424	0.174	0.174	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.047	0.028	15.388	-0.649	-0.649	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.051	-0.033	16.037	1.133	1.133	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.020	-0.026	17.161	-0.757	-0.757	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.857	-0.944	17.646	-16.495	-16.495	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.061	-0.039	20.768	0.868	0.868	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.046	-0.013	22.421	0.670	0.670	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.017	-0.012	24.207	0.063	0.063	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.051	0.012	25.863	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.934	-0.954	26.947	-9.719	-9.719	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.873	0.915	27.377	11.129	11.129	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.023	0.012	21.969	-0.218	-0.218	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.004	-0.007	24.205	-0.347	-0.347	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.822	-0.883	26.532	-10.220	-10.220	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.008	-0.005	22.646	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.890	0.942	18.498	15.565	15.565	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.796	0.898	23.718	10.752	10.752	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.831	0.908	25.244	11.021	11.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.028	20.513	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.914	-0.942	14.815	-20.282	-20.282	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.053	-0.032	18.081	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.026	0.015	11.680	-0.109	-0.109	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.010	-0.004	15.073	0.316	0.316	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.023	0.006	12.241	-1.170	-1.170	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.102	0.069	14.152	0.343	0.343	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.008	-0.008	15.901	0.678	0.678	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.934	0.964	19.589	12.855	12.855	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.918	0.947	18.875	16.067	16.067	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.002	0.012	14.260	-0.311	-0.311	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.875	-0.933	10.657	-27.352	-27.352	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.025	-0.007	11.542	-1.194	-1.194	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.034	0.027	7.144	-1.667	-1.667	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.006	-0.008	6.533	-5.443	-5.443	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.043	-0.025	8.007	-0.736	-0.736	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.016	0.004	6.921	-0.646	-0.646	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.017	0.009	7.606	2.704	2.704	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.040	-0.018	5.462	3.005	3.005	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.090	-0.043	7.557	3.536	3.536	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.015	-0.001	8.390	2.565	2.565	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.068	-0.027	8.329	1.687	1.687	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.862	-0.932	5.321	-45.231	-45.231	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.856	0.920	7.665	18.947	18.947	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.009	-0.006	10.677	0.621	0.621	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.013	0.009	12.338	0.294	0.294	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.041	-0.021	15.450	0.203	0.203	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.760	-0.856	17.023	-13.269	-13.269	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.016	0.035	19.903	0.754	0.754	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.034	-0.005	21.499	-0.252	-0.252	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.007	-0.042	22.331	-0.800	-0.800	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.018	-0.024	22.352	-0.149	-0.149	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.027	0.004	16.196	-0.397	-0.397	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.032	0.004	18.062	-1.436	-1.436	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.016	0.004	18.657	-0.996	-0.996	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.035	-0.018	16.860	-0.313	-0.313	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.015	0.001	12.117	-1.370	-1.370	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.018	-0.004	14.048	-1.174	-1.174	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.004	-0.020	15.694	-0.725	-0.725	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.017	0.006	12.913	-0.193	-0.193	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.025	0.014	11.244	-2.191	-2.191	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.094	-0.055	8.360	-2.870	-2.870	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.006	-0.013	10.836	0.519	0.519	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.754	-0.819	10.231	-27.711	-27.711	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.880	-0.913	13.277	-15.988	-15.988	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.011	-0.010	16.537	-0.355	-0.355	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.791	0.885	19.801	12.755	12.755	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.013	-0.022	22.497	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.037	-0.002	25.807	0.391	0.391	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.031	-0.023	28.937	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.122	0.070	31.881	0.227	0.227	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.033	-0.005	34.987	0.040	0.040	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.039	-0.016	36.981	0.229	0.229	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.027	-0.029	37.842	-0.204	-0.204	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.012	-0.006	36.880	0.171	0.171	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.021	0.000	38.764	0.195	0.195	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.003	-0.015	38.078	-0.171	-0.171	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.879	0.931	37.309	7.558	7.558	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.857	-0.936	35.703	-8.507	-8.507	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.042	-0.010	34.699	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.873	0.957	27.137	10.940	10.940	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.037	-0.013	28.670	0.065	0.065	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.040	0.009	24.464	-0.318	-0.318	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.046	-0.027	22.261	-0.737	-0.737	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.778	-0.819	24.754	-10.836	-10.836	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.039	-0.030	23.739	-0.365	-0.365	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.993	-0.994	23.282	-12.583	-12.583	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.023	0.024	25.201	0.434	0.434	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.020	-0.011	21.962	-0.457	-0.457	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.922	-0.951	26.120	-10.489	-10.489	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.925	-0.962	28.464	-9.292	-9.292	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.041	-0.035	28.068	-0.453	-0.453	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.076	-0.037	28.373	-0.171	-0.171	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.891	-0.939	24.492	-12.078	-12.078	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.046	-0.017	23.524	-0.550	-0.550	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.010	0.003	18.411	0.032	0.032	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.880	0.944	20.608	12.671	12.671	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.030	0.016	19.834	-0.753	-0.753	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.898	-0.955	20.682	-12.755	-12.755	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.036	-0.007	21.786	-0.403	-0.403	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.835	0.905	18.528	14.454	14.454	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.927	0.962	23.099	11.312	11.312	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.014	0.014	26.253	-0.250	-0.250	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.103	-0.079	25.517	0.251	0.251	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.030	0.016	31.421	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.041	-0.019	29.800	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.044	0.041	33.682	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-1.005	-1.005	36.791	-7.954	-7.954	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.820	-0.907	32.730	-9.304	-9.304	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.052	-0.032	31.998	0.064	0.064	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.025	-0.007	26.859	-0.306	-0.306	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.028	-0.020	26.510	0.218	0.218	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.790	-0.873	22.025	-12.780	-12.780	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.018	-0.003	21.451	0.516	0.516	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.031	0.028	16.270	-0.337	-0.337	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.015	-0.022	15.213	1.099	1.099	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.816	0.906	16.137	13.096	13.096	0.000	0.000	0.000	0.000
216	A	216	GLY	-1	-0.809	-0.886	16.407	-16.148	-16.148	0.000	0.000	0.000	0.000

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