FMO DATABASE

FMODB ID: ZZ9LN

Calculation Name: 2XWL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cytidine-5'-triphosphate | magnesium ion

Ligand 3-letter code: CTP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XWL

Chain ID: A

ChEMBL ID:

UniProt ID: A0R560

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2233652.678387
FMO2-HF: Nuclear repulsion	2157066.362405
FMO2-HF: Total energy	-76586.315983
FMO2-MP2: Total energy	-76816.551166

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-232.462	-226.076	14.272	-10.338	-10.319	-0.104

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / 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	4	VAL	0	0.015	0.018	3.841	4.281	5.511	-0.017	-0.527	-0.686	-0.001
46	A	47	ASP	-1	-0.828	-0.896	2.189	-82.530	-79.121	6.019	-5.193	-4.235	-0.059
47	A	48	ARG	1	0.908	0.960	5.036	31.668	31.731	-0.001	-0.003	-0.057	0.000
92	A	93	ALA	0	-0.011	0.009	2.646	-3.716	-3.037	0.424	-0.391	-0.713	-0.002
93	A	94	GLU	-1	-0.852	-0.920	1.684	-89.677	-89.342	7.847	-3.987	-4.195	-0.041
94	A	95	PHE	0	-0.012	-0.008	3.924	8.065	8.634	0.001	-0.221	-0.350	-0.001
118	A	119	LYS	1	0.818	0.897	3.784	58.458	58.559	-0.001	-0.016	-0.083	0.000
4	A	5	ALA	0	-0.010	-0.001	6.450	1.605	1.605	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.015	0.005	9.983	1.251	1.251	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.028	0.003	12.922	0.764	0.764	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.027	-0.013	16.059	0.939	0.939	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.004	-0.016	19.577	0.324	0.324	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.003	0.004	21.924	0.587	0.587	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.012	0.008	24.433	0.464	0.464	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.004	-0.036	27.352	-0.115	-0.115	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.021	0.005	30.495	0.090	0.090	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.867	-0.915	31.303	-8.797	-8.797	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.930	0.952	30.685	10.222	10.222	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.019	0.014	30.589	0.144	0.144	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.913	0.950	34.196	8.009	8.009	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.027	0.020	33.763	0.222	0.222	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.004	0.002	35.838	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.891	0.943	31.385	9.589	9.589	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.055	0.030	28.211	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.857	0.921	26.523	11.450	11.450	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.019	0.023	23.517	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.048	0.022	23.649	-0.165	-0.165	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.039	-0.009	27.582	0.514	0.514	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.048	-0.012	28.287	-0.319	-0.319	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.006	-0.002	26.071	0.260	0.260	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.091	0.042	28.592	-0.344	-0.344	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.065	-0.031	30.414	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.018	0.012	24.592	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.013	-0.016	24.613	0.035	0.035	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.011	-0.007	24.325	-0.464	-0.464	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.013	0.006	18.751	-0.498	-0.498	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.813	-0.907	19.619	-16.295	-16.295	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.011	-0.011	20.055	-0.921	-0.921	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.008	-0.001	18.145	-0.653	-0.653	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.034	-0.016	15.168	-1.291	-1.291	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.017	-0.014	15.195	-1.138	-1.138	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.007	0.007	16.090	-0.574	-0.574	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.020	-0.022	11.562	-1.080	-1.080	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.898	0.967	11.255	16.477	16.477	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.002	-0.003	12.125	-0.949	-0.949	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.070	-0.046	10.214	-0.547	-0.547	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.013	0.002	9.924	-0.233	-0.233	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.035	-0.015	6.210	-2.121	-2.121	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.047	-0.031	5.313	-6.396	-6.396	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.027	-0.019	7.046	-0.905	-0.905	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.009	0.010	10.414	0.990	0.990	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.009	-0.008	12.829	0.115	0.115	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.047	0.036	16.446	0.532	0.532	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.004	-0.005	19.319	0.325	0.325	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.011	-0.001	22.454	0.183	0.183	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.039	0.022	26.058	0.146	0.146	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.005	0.011	27.054	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.038	0.032	26.869	0.173	0.173	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.004	-0.001	22.596	-0.498	-0.498	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.843	-0.926	23.638	-11.807	-11.807	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.909	-0.965	25.370	-10.201	-10.201	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.026	-0.032	22.033	-0.237	-0.237	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.854	0.922	20.523	12.237	12.237	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.027	-0.005	21.629	-0.244	-0.244	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.051	-0.012	23.810	0.044	0.044	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.011	-0.019	19.122	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.005	0.020	17.774	-0.990	-0.990	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.016	-0.017	15.968	0.504	0.504	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.971	-0.972	11.638	-20.224	-20.224	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.887	-0.939	8.769	-27.940	-27.940	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.070	-0.049	10.600	-1.268	-1.268	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.009	0.011	12.505	1.566	1.566	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.033	-0.016	14.581	-0.189	-0.189	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.001	0.000	16.624	0.407	0.407	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.027	-0.033	19.311	0.199	0.199	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.004	-0.013	21.714	-0.491	-0.491	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.029	0.003	22.910	0.354	0.354	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.068	-0.032	25.451	0.191	0.191	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.824	-0.918	26.107	-11.755	-11.755	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.774	0.860	18.857	15.608	15.608	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.012	0.017	21.757	-0.814	-0.814	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.841	-0.923	21.712	-12.304	-12.304	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.044	-0.042	21.143	-0.345	-0.345	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.026	-0.003	16.246	-0.697	-0.697	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.001	0.003	16.882	-1.055	-1.055	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.029	0.016	17.741	-0.671	-0.671	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.014	-0.006	14.747	-0.436	-0.436	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.013	12.347	-1.750	-1.750	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.955	-0.958	13.237	-16.546	-16.546	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.003	0.001	13.602	-0.537	-0.537	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.030	-0.003	9.622	-1.062	-1.062	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.005	0.000	8.098	-2.627	-2.627	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.916	-0.971	5.763	-37.349	-37.349	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.029	0.012	5.744	-1.828	-1.828	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.008	0.000	8.134	2.090	2.090	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.012	0.017	10.742	0.612	0.612	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.085	0.024	14.231	0.139	0.139	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.815	-0.904	16.111	-14.607	-14.607	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.068	0.023	19.815	0.123	0.123	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.081	-0.044	20.744	0.540	0.540	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.806	0.923	20.450	14.950	14.950	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.029	0.025	20.751	-0.612	-0.612	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.029	0.023	21.181	-0.346	-0.346	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.027	-0.027	16.999	0.093	0.093	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.024	0.018	18.387	-0.690	-0.690	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.051	0.020	14.820	-0.774	-0.774	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.020	0.003	14.127	-1.455	-1.455	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.042	-0.009	15.799	-0.310	-0.310	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.021	0.005	10.407	-0.836	-0.836	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.017	0.011	10.765	-2.300	-2.300	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.836	0.921	11.001	15.650	15.650	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.011	0.004	10.904	-0.501	-0.501	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.017	0.004	5.471	-1.000	-1.000	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.020	-0.005	7.547	-2.629	-2.629	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.041	0.022	9.674	-0.200	-0.200	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.044	-0.010	7.333	0.720	0.720	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.952	-0.967	7.552	-19.281	-19.281	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.004	-0.003	10.737	1.438	1.438	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.066	-0.024	11.632	1.129	1.129	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.021	-0.014	11.437	-1.199	-1.199	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.026	-0.016	12.536	-0.822	-0.822	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.004	0.014	12.112	1.189	1.189	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.022	0.009	14.457	-0.644	-0.644	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.014	0.026	15.952	0.725	0.725	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.019	-0.009	18.533	0.511	0.511	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.021	0.013	22.324	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.026	0.006	25.559	0.110	0.110	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.049	-0.029	28.996	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.013	0.020	31.398	0.181	0.181	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.895	-0.934	33.772	-8.535	-8.535	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.091	-0.062	35.421	-0.120	-0.120	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.037	0.019	32.947	0.151	0.151	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.902	0.932	36.434	7.818	7.818	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.015	0.023	38.317	-0.174	-0.174	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.002	-0.011	39.559	0.211	0.211	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.777	-0.894	41.487	-7.135	-7.135	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.021	-0.020	43.578	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.076	-0.031	44.559	0.072	0.072	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.001	0.010	44.332	0.081	0.081	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.022	-0.003	45.417	0.031	0.031	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.041	-0.033	43.453	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.001	0.002	42.288	0.141	0.141	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.013	0.007	41.882	0.031	0.031	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.062	-0.032	40.015	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.028	0.021	35.302	0.107	0.107	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.831	-0.921	35.302	-8.921	-8.921	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.929	0.951	34.089	8.230	8.230	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.023	0.022	32.081	-0.305	-0.305	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.003	0.014	30.172	-0.393	-0.393	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.034	-0.004	29.429	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.884	0.917	24.659	11.849	11.849	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.010	0.012	26.878	0.069	0.069	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.042	0.020	21.830	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.065	-0.058	20.521	0.273	0.273	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.052	-0.018	17.176	0.040	0.040	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.024	0.001	12.856	0.836	0.836	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.035	-0.043	14.876	-0.148	-0.148	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.034	0.011	11.158	-1.101	-1.101	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.013	-0.006	10.388	2.351	2.351	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.038	0.032	8.180	-2.855	-2.855	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.037	0.011	7.670	3.606	3.606	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.850	-0.943	9.511	-21.199	-21.199	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.024	-0.003	12.435	2.194	2.194	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.041	0.022	12.510	1.667	1.667	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.851	0.918	10.109	26.204	26.204	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.886	0.939	15.222	19.570	19.570	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.003	0.014	17.431	1.028	1.028	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.023	-0.048	17.291	1.234	1.234	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.047	-0.013	19.297	0.740	0.740	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.868	0.930	21.105	13.491	13.491	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.002	0.021	22.536	0.548	0.548	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.007	-0.014	24.414	0.383	0.383	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.046	-0.027	28.173	0.029	0.029	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.050	0.049	27.124	0.124	0.124	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.035	-0.016	28.206	0.155	0.155	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.033	-0.022	24.223	0.060	0.060	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.067	-0.050	24.302	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.812	-0.868	22.017	-14.986	-14.986	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.750	-0.848	17.439	-17.255	-17.255	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.045	0.022	18.894	-0.319	-0.319	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.016	-0.015	19.777	0.396	0.396	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.041	-0.015	20.398	0.603	0.603	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.014	-0.010	16.246	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.886	-0.947	19.435	-13.761	-13.761	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.074	-0.036	22.422	0.737	0.737	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.098	-0.048	18.276	0.446	0.446	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.029	-0.007	22.277	0.102	0.102	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.053	-0.024	16.349	0.195	0.195	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.011	-0.006	18.674	0.183	0.183	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.014	0.010	17.651	-1.236	-1.236	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.033	-0.006	16.150	1.173	1.173	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.032	-0.018	17.532	-0.505	-0.505	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.016	0.011	15.258	0.050	0.050	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.891	-0.945	18.478	-13.641	-13.641	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.021	-0.003	19.510	-0.843	-0.843	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.852	-0.954	20.657	-14.192	-14.192	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.004	0.004	22.575	0.023	0.023	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.021	0.012	23.216	0.351	0.351	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.008	0.020	20.408	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.037	-0.012	22.235	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.900	0.942	24.434	11.661	11.661	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.075	0.059	25.936	0.555	0.555	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.114	-0.079	28.042	-0.392	-0.392	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.028	-0.030	30.583	0.279	0.279	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.022	-0.006	33.471	-0.164	-0.164	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.021	0.028	35.682	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.735	-0.859	30.553	-10.077	-10.077	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.012	0.006	30.295	-0.275	-0.275	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.002	0.006	32.227	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.012	-0.007	32.509	0.036	0.036	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.009	0.000	28.443	-0.137	-0.137	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.784	-0.907	30.033	-10.014	-10.014	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.057	-0.020	32.347	0.044	0.044	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.022	-0.015	27.731	0.011	0.011	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.013	-0.013	26.674	-0.158	-0.158	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.014	-0.012	29.614	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.061	-0.018	31.577	0.382	0.382	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.097	-0.047	27.673	0.029	0.029	0.000	0.000	0.000	0.000
221	A	222	HIS	-1	-0.944	-0.951	28.665	-10.220	-10.220	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)