FMO DATABASE

FMODB ID: 7NZ7K

Calculation Name: 4XBA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-monophosphate | guanosine | glycerol | zinc ion

Ligand 3-letter code: 5GP | GMP | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XBA

Chain ID: A

ChEMBL ID:

UniProt ID: O74859

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2398073.118181
FMO2-HF: Nuclear repulsion	2316087.033922
FMO2-HF: Total energy	-81986.084259
FMO2-MP2: Total energy	-82221.653871

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:33:SER)

Summations of interaction energy for fragment #1(A:33:SER)

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.
-80.863	-72.975	14.381	-11.992	-10.279	-0.118

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.878

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	35	ARG	1	0.913	0.955	2.551	36.721	40.533	1.062	-1.943	-2.932	0.011
4	A	36	ASP	-1	-0.746	-0.869	1.778	-119.571	-115.828	13.319	-9.960	-7.102	-0.129
5	A	37	ASN	0	-0.010	-0.015	4.367	0.659	0.765	-0.001	-0.039	-0.066	0.000
112	A	144	ASN	0	-0.006	-0.037	3.782	6.559	6.786	0.001	-0.050	-0.179	0.000
6	A	38	LEU	0	0.016	0.000	6.804	3.020	3.020	0.000	0.000	0.000	0.000
7	A	39	LYS	1	0.833	0.914	5.802	41.697	41.697	0.000	0.000	0.000	0.000
8	A	40	VAL	0	0.012	0.016	8.939	2.225	2.225	0.000	0.000	0.000	0.000
9	A	41	TYR	0	-0.007	0.004	11.288	2.029	2.029	0.000	0.000	0.000	0.000
10	A	42	ILE	0	0.035	0.020	11.862	1.345	1.345	0.000	0.000	0.000	0.000
11	A	43	GLU	-1	-0.845	-0.910	9.792	-31.263	-31.263	0.000	0.000	0.000	0.000
12	A	44	SER	0	0.010	0.002	14.072	0.861	0.861	0.000	0.000	0.000	0.000
13	A	45	PRO	0	0.013	0.016	16.551	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	46	GLU	-1	-0.875	-0.946	18.131	-16.071	-16.071	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.051	-0.020	17.061	0.554	0.554	0.000	0.000	0.000	0.000
16	A	48	TYR	0	-0.050	-0.023	12.828	-0.585	-0.585	0.000	0.000	0.000	0.000
17	A	49	LYS	1	0.983	0.990	18.355	14.214	14.214	0.000	0.000	0.000	0.000
18	A	50	ASN	0	-0.046	-0.038	16.215	0.662	0.662	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.017	-0.005	18.037	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	52	ILE	0	-0.049	-0.027	20.528	0.510	0.510	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.011	-0.034	22.944	0.707	0.707	0.000	0.000	0.000	0.000
22	A	54	TYR	0	-0.010	-0.015	21.074	-0.879	-0.879	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.708	-0.791	22.708	-12.331	-12.331	0.000	0.000	0.000	0.000
24	A	56	ASP	-1	-0.883	-0.939	22.144	-13.502	-13.502	0.000	0.000	0.000	0.000
25	A	57	ASP	-1	-0.855	-0.898	21.634	-13.329	-13.329	0.000	0.000	0.000	0.000
26	A	58	VAL	0	-0.083	-0.050	20.110	-0.922	-0.922	0.000	0.000	0.000	0.000
27	A	59	VAL	0	-0.012	-0.011	17.528	0.245	0.245	0.000	0.000	0.000	0.000
28	A	60	LEU	0	-0.024	0.005	19.335	-0.461	-0.461	0.000	0.000	0.000	0.000
29	A	61	VAL	0	-0.005	-0.011	15.994	0.225	0.225	0.000	0.000	0.000	0.000
30	A	62	ARG	1	0.832	0.882	19.368	13.010	13.010	0.000	0.000	0.000	0.000
31	A	63	ASP	-1	-0.840	-0.928	16.225	-20.277	-20.277	0.000	0.000	0.000	0.000
32	A	64	MET	0	-0.025	-0.022	15.518	1.030	1.030	0.000	0.000	0.000	0.000
33	A	65	PHE	0	-0.097	-0.038	12.821	0.313	0.313	0.000	0.000	0.000	0.000
34	A	66	PRO	0	0.069	0.062	17.581	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	67	LYS	1	0.843	0.898	15.168	18.557	18.557	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.029	-0.016	21.077	0.302	0.302	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.894	0.960	24.464	9.896	9.896	0.000	0.000	0.000	0.000
38	A	70	MET	0	0.052	0.053	25.440	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	71	HIS	0	-0.075	-0.052	17.689	0.225	0.225	0.000	0.000	0.000	0.000
40	A	72	LEU	0	0.019	0.016	20.807	-0.543	-0.543	0.000	0.000	0.000	0.000
41	A	73	LEU	0	-0.023	-0.014	14.464	-0.258	-0.258	0.000	0.000	0.000	0.000
42	A	74	LEU	0	0.017	0.018	18.523	0.104	0.104	0.000	0.000	0.000	0.000
43	A	75	MET	0	-0.048	-0.023	11.835	-0.629	-0.629	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.021	0.015	16.304	1.022	1.022	0.000	0.000	0.000	0.000
45	A	77	ARG	1	0.836	0.897	15.953	15.360	15.360	0.000	0.000	0.000	0.000
46	A	78	ASP	-1	-0.822	-0.901	16.824	-16.600	-16.600	0.000	0.000	0.000	0.000
47	A	79	PRO	0	-0.015	-0.016	14.536	-1.067	-1.067	0.000	0.000	0.000	0.000
48	A	80	HIS	0	-0.035	-0.024	14.820	-1.456	-1.456	0.000	0.000	0.000	0.000
49	A	81	LEU	0	-0.024	-0.014	17.073	0.146	0.146	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.002	0.001	11.790	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	83	HIS	0	0.013	0.007	8.404	-1.539	-1.539	0.000	0.000	0.000	0.000
52	A	84	VAL	0	-0.015	0.012	11.920	0.205	0.205	0.000	0.000	0.000	0.000
53	A	85	HIS	0	0.017	0.008	13.276	0.319	0.319	0.000	0.000	0.000	0.000
54	A	86	PRO	0	0.087	0.032	14.634	1.054	1.054	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.020	-0.004	17.502	0.742	0.742	0.000	0.000	0.000	0.000
56	A	88	GLU	-1	-0.945	-0.974	18.364	-15.290	-15.290	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.013	-0.003	17.950	0.740	0.740	0.000	0.000	0.000	0.000
58	A	90	MET	0	-0.020	0.006	20.715	0.636	0.636	0.000	0.000	0.000	0.000
59	A	91	MET	0	-0.022	-0.005	23.127	0.729	0.729	0.000	0.000	0.000	0.000
60	A	92	LYS	1	0.885	0.936	22.907	12.802	12.802	0.000	0.000	0.000	0.000
61	A	93	HIS	0	0.047	0.034	20.669	0.484	0.484	0.000	0.000	0.000	0.000
62	A	94	ARG	1	0.959	0.969	23.926	11.102	11.102	0.000	0.000	0.000	0.000
63	A	95	SER	0	0.082	0.037	26.693	0.038	0.038	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.003	0.009	19.434	0.045	0.045	0.000	0.000	0.000	0.000
65	A	97	VAL	0	-0.020	-0.012	23.416	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	98	GLU	-1	-0.925	-0.965	24.959	-10.119	-10.119	0.000	0.000	0.000	0.000
67	A	99	LYS	1	0.874	0.938	24.670	12.237	12.237	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.004	0.001	20.479	0.065	0.065	0.000	0.000	0.000	0.000
69	A	101	VAL	0	0.004	-0.006	24.784	0.092	0.092	0.000	0.000	0.000	0.000
70	A	102	SER	0	-0.051	-0.037	27.873	0.304	0.304	0.000	0.000	0.000	0.000
71	A	103	TYR	0	0.000	-0.032	25.485	0.176	0.176	0.000	0.000	0.000	0.000
72	A	104	VAL	0	-0.044	-0.028	25.501	0.127	0.127	0.000	0.000	0.000	0.000
73	A	105	GLN	0	-0.039	-0.029	28.177	0.364	0.364	0.000	0.000	0.000	0.000
74	A	106	GLY	0	0.030	0.029	31.531	0.356	0.356	0.000	0.000	0.000	0.000
75	A	107	ASP	-1	-0.903	-0.943	30.354	-9.985	-9.985	0.000	0.000	0.000	0.000
76	A	108	LEU	0	-0.040	-0.024	25.423	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	109	SER	0	-0.033	-0.011	29.521	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.016	0.003	31.699	0.013	0.013	0.000	0.000	0.000	0.000
79	A	111	LEU	0	0.026	0.016	26.712	0.026	0.026	0.000	0.000	0.000	0.000
80	A	112	ILE	0	-0.007	-0.008	26.611	-0.272	-0.272	0.000	0.000	0.000	0.000
81	A	113	PHE	0	-0.003	-0.019	29.218	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	114	ASP	-1	-0.805	-0.885	32.551	-9.080	-9.080	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.811	-0.867	25.637	-12.428	-12.428	0.000	0.000	0.000	0.000
84	A	116	ALA	0	0.025	-0.006	29.676	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	117	ARG	1	0.758	0.864	30.955	8.968	8.968	0.000	0.000	0.000	0.000
86	A	118	ASN	0	-0.065	-0.032	30.630	0.438	0.438	0.000	0.000	0.000	0.000
87	A	119	CYS	0	-0.106	-0.051	28.088	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.077	-0.025	29.824	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	121	SER	0	0.017	-0.004	33.065	0.243	0.243	0.000	0.000	0.000	0.000
90	A	122	GLN	0	0.057	0.014	35.335	0.065	0.065	0.000	0.000	0.000	0.000
91	A	123	GLN	0	-0.089	-0.033	38.498	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	124	LEU	0	0.015	0.024	35.477	0.088	0.088	0.000	0.000	0.000	0.000
93	A	125	THR	0	0.047	0.004	38.290	-0.178	-0.178	0.000	0.000	0.000	0.000
94	A	126	ASN	0	0.077	0.026	36.832	-0.299	-0.299	0.000	0.000	0.000	0.000
95	A	127	GLU	-1	-0.833	-0.896	37.069	-8.004	-8.004	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.009	0.014	38.762	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	129	LEU	0	-0.014	-0.010	33.076	-0.226	-0.226	0.000	0.000	0.000	0.000
98	A	130	CYS	0	-0.067	-0.039	33.444	-0.310	-0.310	0.000	0.000	0.000	0.000
99	A	131	ASN	0	-0.057	-0.016	34.005	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	132	TYR	0	0.026	0.000	31.836	-0.166	-0.166	0.000	0.000	0.000	0.000
101	A	133	ILE	0	0.028	0.010	27.722	-0.389	-0.389	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.746	0.867	24.339	12.203	12.203	0.000	0.000	0.000	0.000
103	A	135	VAL	0	0.045	0.011	23.989	-0.420	-0.420	0.000	0.000	0.000	0.000
104	A	136	GLY	0	0.017	-0.001	22.528	0.513	0.513	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.036	0.022	17.410	-0.644	-0.644	0.000	0.000	0.000	0.000
106	A	138	HIS	0	-0.010	0.001	15.013	-0.466	-0.466	0.000	0.000	0.000	0.000
107	A	139	ALA	0	0.040	0.014	16.532	-0.465	-0.465	0.000	0.000	0.000	0.000
108	A	140	GLY	0	-0.003	-0.007	13.782	-0.139	-0.139	0.000	0.000	0.000	0.000
109	A	141	PRO	0	-0.006	0.014	11.406	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.028	-0.022	8.679	-1.485	-1.485	0.000	0.000	0.000	0.000
111	A	143	MET	0	-0.060	-0.009	6.810	-5.556	-5.556	0.000	0.000	0.000	0.000
113	A	145	ASN	0	0.012	0.026	7.321	3.512	3.512	0.000	0.000	0.000	0.000
114	A	146	LEU	0	0.011	0.015	10.048	0.626	0.626	0.000	0.000	0.000	0.000
115	A	147	HIS	0	-0.067	-0.050	11.298	0.881	0.881	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.025	0.002	15.316	0.182	0.182	0.000	0.000	0.000	0.000
117	A	149	HIS	0	0.013	0.009	15.584	0.270	0.270	0.000	0.000	0.000	0.000
118	A	150	ILE	0	0.051	0.016	19.890	0.685	0.685	0.000	0.000	0.000	0.000
119	A	151	MET	0	-0.034	-0.004	21.271	-0.382	-0.382	0.000	0.000	0.000	0.000
120	A	152	THR	0	0.054	0.011	24.744	0.215	0.215	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.071	-0.029	26.652	-0.446	-0.446	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.724	-0.816	27.891	-11.326	-11.326	0.000	0.000	0.000	0.000
123	A	155	HIS	0	0.001	0.000	22.807	0.208	0.208	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.011	0.002	26.336	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	157	SER	0	0.019	-0.011	22.438	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	158	PRO	0	0.009	-0.011	24.129	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	159	SER	0	-0.015	-0.005	18.951	-0.535	-0.535	0.000	0.000	0.000	0.000
128	A	160	LEU	0	-0.024	0.010	19.227	-0.892	-0.892	0.000	0.000	0.000	0.000
129	A	161	LYS	1	0.970	0.979	17.742	16.506	16.506	0.000	0.000	0.000	0.000
130	A	162	ASN	0	-0.020	-0.011	16.485	0.312	0.312	0.000	0.000	0.000	0.000
131	A	163	SER	0	0.102	0.043	20.845	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.003	0.022	17.271	0.202	0.202	0.000	0.000	0.000	0.000
133	A	165	HIS	0	0.029	0.004	13.794	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	166	TYR	0	0.024	0.021	18.367	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.055	0.041	21.069	0.159	0.159	0.000	0.000	0.000	0.000
136	A	168	SER	0	-0.082	-0.042	17.341	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	169	PHE	0	0.029	-0.008	17.292	-0.286	-0.286	0.000	0.000	0.000	0.000
138	A	170	THR	0	-0.032	-0.024	21.987	0.556	0.556	0.000	0.000	0.000	0.000
139	A	171	SER	0	0.000	0.008	22.353	0.400	0.400	0.000	0.000	0.000	0.000
140	A	172	PRO	0	0.026	-0.012	23.939	-0.293	-0.293	0.000	0.000	0.000	0.000
141	A	173	PHE	0	-0.038	0.000	14.762	-0.291	-0.291	0.000	0.000	0.000	0.000
142	A	174	PHE	0	0.012	0.011	19.636	-0.787	-0.787	0.000	0.000	0.000	0.000
143	A	175	VAL	0	0.000	-0.002	20.445	0.679	0.679	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.992	1.001	22.698	10.135	10.135	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.035	0.018	22.979	0.035	0.035	0.000	0.000	0.000	0.000
146	A	178	ASP	-1	-0.893	-0.946	25.581	-10.360	-10.360	0.000	0.000	0.000	0.000
147	A	179	THR	0	-0.084	-0.053	26.246	0.378	0.378	0.000	0.000	0.000	0.000
148	A	180	PRO	0	0.009	-0.002	28.348	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	181	THR	0	0.018	-0.010	27.452	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	182	SER	0	-0.032	-0.029	28.490	-0.173	-0.173	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.032	-0.003	29.462	0.214	0.214	0.000	0.000	0.000	0.000
152	A	184	LEU	0	-0.015	0.010	23.904	-0.250	-0.250	0.000	0.000	0.000	0.000
153	A	185	PRO	0	-0.001	0.013	21.737	0.158	0.158	0.000	0.000	0.000	0.000
154	A	186	THR	0	0.018	-0.003	21.156	-0.299	-0.299	0.000	0.000	0.000	0.000
155	A	187	ARG	1	0.915	0.949	15.208	16.979	16.979	0.000	0.000	0.000	0.000
156	A	188	GLY	0	0.008	0.013	16.742	0.361	0.361	0.000	0.000	0.000	0.000
157	A	189	THR	0	0.002	-0.009	12.722	-1.489	-1.489	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.028	0.009	11.516	0.613	0.613	0.000	0.000	0.000	0.000
159	A	191	THR	0	-0.025	-0.027	11.726	0.503	0.503	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.010	-0.001	14.396	0.393	0.393	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.052	-0.002	17.319	0.789	0.789	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.002	-0.012	19.334	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	195	GLN	0	0.003	-0.002	22.439	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.934	-0.964	26.080	-9.443	-9.443	0.000	0.000	0.000	0.000
165	A	197	ASP	-1	-0.805	-0.890	28.967	-8.799	-8.799	0.000	0.000	0.000	0.000
166	A	198	LEU	0	-0.083	-0.036	25.293	-0.295	-0.295	0.000	0.000	0.000	0.000
167	A	199	LYS	1	0.942	0.961	29.022	9.024	9.024	0.000	0.000	0.000	0.000
168	A	200	CYS	0	-0.011	0.036	29.686	-0.388	-0.388	0.000	0.000	0.000	0.000
169	A	201	TRP	0	-0.053	-0.034	28.988	0.244	0.244	0.000	0.000	0.000	0.000
170	A	202	ARG	1	0.802	0.881	31.181	8.334	8.334	0.000	0.000	0.000	0.000
171	A	203	CYS	0	0.034	0.056	34.617	0.090	0.090	0.000	0.000	0.000	0.000
172	A	204	GLY	0	-0.010	0.003	34.641	0.170	0.170	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.897	-0.966	35.670	-7.987	-7.987	0.000	0.000	0.000	0.000
174	A	206	THR	0	-0.103	-0.076	33.297	-0.262	-0.262	0.000	0.000	0.000	0.000
175	A	207	PHE	0	0.048	0.026	31.558	0.103	0.103	0.000	0.000	0.000	0.000
176	A	208	GLY	0	0.028	0.025	32.211	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	209	ARG	1	0.870	0.913	23.479	11.098	11.098	0.000	0.000	0.000	0.000
178	A	210	HIS	0	-0.017	-0.003	28.166	-0.417	-0.417	0.000	0.000	0.000	0.000
179	A	211	PHE	0	0.056	0.008	23.335	0.097	0.097	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.012	-0.010	27.826	-0.131	-0.131	0.000	0.000	0.000	0.000
181	A	213	LYS	1	0.985	0.999	29.621	8.474	8.474	0.000	0.000	0.000	0.000
182	A	214	LEU	0	0.027	0.039	27.455	0.085	0.085	0.000	0.000	0.000	0.000
183	A	215	LYS	1	0.802	0.882	24.425	11.907	11.907	0.000	0.000	0.000	0.000
184	A	216	ALA	0	0.001	0.005	29.401	0.023	0.023	0.000	0.000	0.000	0.000
185	A	217	HIS	0	0.014	-0.012	33.071	0.095	0.095	0.000	0.000	0.000	0.000
186	A	218	LEU	0	-0.038	-0.031	27.755	0.061	0.061	0.000	0.000	0.000	0.000
187	A	219	GLN	0	-0.100	-0.055	31.859	-0.362	-0.362	0.000	0.000	0.000	0.000
188	A	220	GLU	-1	-0.861	-0.931	33.377	-7.890	-7.890	0.000	0.000	0.000	0.000
189	A	221	GLU	-1	-0.791	-0.908	33.910	-8.339	-8.339	0.000	0.000	0.000	0.000
190	A	222	TYR	0	-0.064	-0.034	32.506	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	223	ASP	-1	-0.810	-0.904	34.643	-8.501	-8.501	0.000	0.000	0.000	0.000
192	A	224	ASP	-1	-0.786	-0.869	37.878	-7.437	-7.437	0.000	0.000	0.000	0.000
193	A	225	TRP	0	-0.021	-0.018	35.266	0.055	0.055	0.000	0.000	0.000	0.000
194	A	226	LEU	0	-0.009	0.002	36.435	0.082	0.082	0.000	0.000	0.000	0.000
195	A	227	ASP	-1	-0.939	-0.973	38.682	-7.002	-7.002	0.000	0.000	0.000	0.000
196	A	228	LYS	1	0.803	0.896	41.684	7.422	7.422	0.000	0.000	0.000	0.000
197	A	229	SER	0	-0.058	-0.036	39.167	0.061	0.061	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.087	-0.036	40.257	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	231	SER	-1	-0.916	-0.938	42.232	-6.895	-6.895	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:33:SER)