FMO DATABASE

FMODB ID: 1Y77Z

Calculation Name: 3CXM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 5-bromopyrimidine-2,4(1h,3h)-dione | uracil | bromide ion

Ligand 3-letter code: URB | URA | BR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CXM

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWU0

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3217401.939642
FMO2-HF: Nuclear repulsion	3121604.100389
FMO2-HF: Total energy	-95797.839253
FMO2-MP2: Total energy	-96078.041833

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:130:VAL)

Summations of interaction energy for fragment #1(A:130:VAL)

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.
11.872	15.555	0.293	-1.754	-2.222	-0.013

Interaction energy analysis for fragmet #1(A:130:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.911

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	132	SER	0	0.011	-0.029	2.824	-4.758	-1.523	0.297	-1.673	-1.859	-0.013
8	A	137	ALA	0	0.032	0.002	4.682	0.273	0.320	-0.001	-0.003	-0.043	0.000
17	A	146	ARG	1	0.821	0.910	3.953	34.074	34.215	0.000	-0.019	-0.122	0.000
21	A	150	ALA	0	0.033	0.042	4.485	-2.194	-2.108	-0.001	-0.008	-0.076	0.000
25	A	154	ALA	0	-0.012	0.009	3.887	-3.764	-3.642	-0.001	-0.038	-0.084	0.000
26	A	155	ASP	-1	-0.756	-0.854	4.939	-42.607	-42.555	-0.001	-0.013	-0.038	0.000
4	A	133	SER	0	-0.086	-0.049	5.560	5.717	5.717	0.000	0.000	0.000	0.000
5	A	134	ARG	1	0.843	0.893	6.274	18.323	18.323	0.000	0.000	0.000	0.000
6	A	135	TRP	0	-0.060	-0.052	9.000	0.187	0.187	0.000	0.000	0.000	0.000
7	A	136	LEU	0	-0.022	-0.004	9.562	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	138	GLY	0	-0.035	-0.013	6.449	-1.189	-1.189	0.000	0.000	0.000	0.000
10	A	139	LEU	0	-0.023	-0.002	7.950	1.283	1.283	0.000	0.000	0.000	0.000
11	A	140	ILE	0	0.004	0.030	7.916	1.611	1.611	0.000	0.000	0.000	0.000
12	A	141	THR	0	0.017	-0.003	8.645	-2.092	-2.092	0.000	0.000	0.000	0.000
13	A	142	ASN	0	0.039	0.024	11.126	-0.785	-0.785	0.000	0.000	0.000	0.000
14	A	143	PRO	0	0.044	0.004	9.408	-1.357	-1.357	0.000	0.000	0.000	0.000
15	A	144	GLU	-1	-0.791	-0.868	9.480	-19.164	-19.164	0.000	0.000	0.000	0.000
16	A	145	TRP	0	0.007	-0.019	11.411	-1.255	-1.255	0.000	0.000	0.000	0.000
18	A	147	ASP	-1	-0.907	-0.951	6.238	-38.409	-38.409	0.000	0.000	0.000	0.000
19	A	148	PHE	0	-0.037	-0.022	7.544	-1.310	-1.310	0.000	0.000	0.000	0.000
20	A	149	LEU	0	0.021	-0.003	8.854	0.557	0.557	0.000	0.000	0.000	0.000
22	A	151	PRO	0	-0.047	-0.037	5.613	-4.173	-4.173	0.000	0.000	0.000	0.000
23	A	152	ILE	0	-0.048	-0.021	7.831	2.159	2.159	0.000	0.000	0.000	0.000
24	A	153	THR	0	-0.029	-0.026	5.455	-1.431	-1.431	0.000	0.000	0.000	0.000
27	A	156	SER	0	0.004	-0.008	6.653	3.988	3.988	0.000	0.000	0.000	0.000
28	A	157	TRP	0	-0.007	0.019	8.315	4.534	4.534	0.000	0.000	0.000	0.000
29	A	158	ARG	1	0.932	0.949	10.221	19.583	19.583	0.000	0.000	0.000	0.000
30	A	159	LYS	1	0.983	0.989	12.069	19.725	19.725	0.000	0.000	0.000	0.000
31	A	160	GLY	0	0.091	0.056	10.741	1.904	1.904	0.000	0.000	0.000	0.000
32	A	161	ALA	0	-0.071	-0.028	11.745	1.076	1.076	0.000	0.000	0.000	0.000
33	A	162	PHE	0	0.061	0.025	7.666	1.225	1.225	0.000	0.000	0.000	0.000
34	A	163	ILE	0	0.055	0.022	8.138	1.144	1.144	0.000	0.000	0.000	0.000
35	A	164	ARG	1	0.808	0.900	11.332	21.581	21.581	0.000	0.000	0.000	0.000
36	A	165	ILE	0	0.002	0.022	13.290	1.133	1.133	0.000	0.000	0.000	0.000
37	A	166	GLU	-1	-0.749	-0.856	10.051	-25.245	-25.245	0.000	0.000	0.000	0.000
38	A	167	ARG	1	0.894	0.932	13.351	17.755	17.755	0.000	0.000	0.000	0.000
39	A	168	PHE	0	0.022	0.019	15.872	1.052	1.052	0.000	0.000	0.000	0.000
40	A	169	LEU	0	-0.007	-0.011	15.472	0.914	0.914	0.000	0.000	0.000	0.000
41	A	170	ASP	-1	-0.814	-0.878	15.166	-17.848	-17.848	0.000	0.000	0.000	0.000
42	A	171	GLU	-1	-0.863	-0.933	18.209	-13.956	-13.956	0.000	0.000	0.000	0.000
43	A	172	GLU	-1	-0.850	-0.900	21.219	-11.233	-11.233	0.000	0.000	0.000	0.000
44	A	173	LYS	1	0.961	0.980	19.593	14.510	14.510	0.000	0.000	0.000	0.000
45	A	174	GLU	-1	-0.930	-0.960	22.393	-11.791	-11.791	0.000	0.000	0.000	0.000
46	A	175	LYS	1	0.785	0.891	24.141	12.516	12.516	0.000	0.000	0.000	0.000
47	A	176	GLY	0	0.017	0.012	26.269	0.406	0.406	0.000	0.000	0.000	0.000
48	A	177	ARG	1	0.798	0.893	25.545	11.189	11.189	0.000	0.000	0.000	0.000
49	A	178	VAL	0	0.025	0.013	25.195	-0.409	-0.409	0.000	0.000	0.000	0.000
50	A	179	ILE	0	-0.049	-0.023	20.904	0.099	0.099	0.000	0.000	0.000	0.000
51	A	180	LEU	0	-0.019	0.018	23.509	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	181	PRO	0	0.028	0.000	20.085	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	182	PRO	0	0.067	0.017	21.008	-0.417	-0.417	0.000	0.000	0.000	0.000
54	A	183	ALA	0	0.033	0.005	15.974	-0.369	-0.369	0.000	0.000	0.000	0.000
55	A	184	ALA	0	-0.020	-0.015	15.963	-0.798	-0.798	0.000	0.000	0.000	0.000
56	A	185	ASP	-1	-0.817	-0.910	16.703	-13.684	-13.684	0.000	0.000	0.000	0.000
57	A	186	ILE	0	-0.078	-0.024	15.315	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	187	PHE	0	0.010	-0.012	11.702	-0.384	-0.384	0.000	0.000	0.000	0.000
59	A	188	ASN	0	0.006	-0.013	15.100	-0.612	-0.612	0.000	0.000	0.000	0.000
60	A	189	ALA	0	0.003	0.023	17.930	0.154	0.154	0.000	0.000	0.000	0.000
61	A	190	PHE	0	-0.025	-0.024	13.955	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	191	ASN	0	-0.035	-0.035	13.056	-0.883	-0.883	0.000	0.000	0.000	0.000
63	A	192	SER	0	0.017	0.020	15.651	0.424	0.424	0.000	0.000	0.000	0.000
64	A	193	CYS	0	-0.017	0.030	18.519	0.632	0.632	0.000	0.000	0.000	0.000
65	A	194	PRO	0	0.015	0.021	18.036	-1.015	-1.015	0.000	0.000	0.000	0.000
66	A	195	PHE	0	0.044	0.017	15.247	0.378	0.378	0.000	0.000	0.000	0.000
67	A	196	ARG	1	0.869	0.891	17.463	15.971	15.971	0.000	0.000	0.000	0.000
68	A	197	GLY	0	0.000	0.013	19.867	0.599	0.599	0.000	0.000	0.000	0.000
69	A	198	LEU	0	-0.079	-0.022	19.015	0.498	0.498	0.000	0.000	0.000	0.000
70	A	199	LYS	1	0.857	0.939	22.319	10.764	10.764	0.000	0.000	0.000	0.000
71	A	200	VAL	0	0.007	0.005	25.333	0.348	0.348	0.000	0.000	0.000	0.000
72	A	201	VAL	0	-0.002	0.005	22.185	-0.606	-0.606	0.000	0.000	0.000	0.000
73	A	202	LEU	0	-0.019	0.001	24.589	0.513	0.513	0.000	0.000	0.000	0.000
74	A	203	LEU	0	-0.004	0.000	22.862	-0.449	-0.449	0.000	0.000	0.000	0.000
75	A	204	GLY	0	0.027	0.012	25.079	0.569	0.569	0.000	0.000	0.000	0.000
76	A	205	GLN	0	-0.079	-0.049	25.391	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	206	ASP	-1	-0.839	-0.928	24.558	-11.625	-11.625	0.000	0.000	0.000	0.000
78	A	207	PRO	0	-0.017	-0.003	22.863	0.319	0.319	0.000	0.000	0.000	0.000
79	A	208	TYR	0	-0.084	-0.045	25.714	0.386	0.386	0.000	0.000	0.000	0.000
80	A	209	HIS	0	0.032	0.012	27.764	-0.248	-0.248	0.000	0.000	0.000	0.000
81	A	210	ASP	-1	-0.803	-0.877	29.561	-8.838	-8.838	0.000	0.000	0.000	0.000
82	A	211	LEU	0	-0.022	-0.035	29.692	-0.393	-0.393	0.000	0.000	0.000	0.000
83	A	212	HIS	0	-0.010	-0.009	28.354	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	213	GLN	0	0.048	0.048	29.255	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	214	ALA	0	0.004	-0.011	25.357	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	215	HIS	0	0.075	0.056	23.340	0.224	0.224	0.000	0.000	0.000	0.000
87	A	216	GLY	0	0.010	0.007	20.301	-0.272	-0.272	0.000	0.000	0.000	0.000
88	A	217	LEU	0	-0.037	0.002	20.416	-0.516	-0.516	0.000	0.000	0.000	0.000
89	A	218	CYS	0	-0.076	-0.010	23.138	0.474	0.474	0.000	0.000	0.000	0.000
90	A	219	PHE	0	-0.004	-0.030	25.537	0.304	0.304	0.000	0.000	0.000	0.000
91	A	220	SER	0	0.024	0.012	26.667	0.545	0.545	0.000	0.000	0.000	0.000
92	A	221	VAL	0	-0.079	-0.044	28.194	-0.149	-0.149	0.000	0.000	0.000	0.000
93	A	222	LEU	0	0.022	0.016	26.187	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	223	PRO	0	0.049	0.013	29.605	0.287	0.287	0.000	0.000	0.000	0.000
95	A	224	GLU	-1	-0.937	-0.964	32.784	-8.087	-8.087	0.000	0.000	0.000	0.000
96	A	225	VAL	0	-0.047	-0.002	31.727	0.154	0.154	0.000	0.000	0.000	0.000
97	A	226	PRO	0	-0.026	-0.016	35.041	0.041	0.041	0.000	0.000	0.000	0.000
98	A	227	LEU	0	-0.005	0.004	36.110	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	228	PRO	0	0.050	0.022	33.169	0.269	0.269	0.000	0.000	0.000	0.000
100	A	229	PRO	0	-0.043	-0.030	36.472	0.056	0.056	0.000	0.000	0.000	0.000
101	A	230	SER	0	0.034	0.002	34.690	0.195	0.195	0.000	0.000	0.000	0.000
102	A	231	LEU	0	0.045	0.055	32.736	0.058	0.058	0.000	0.000	0.000	0.000
103	A	232	ARG	1	0.952	0.974	35.690	7.616	7.616	0.000	0.000	0.000	0.000
104	A	233	ASN	0	-0.043	-0.024	38.836	0.340	0.340	0.000	0.000	0.000	0.000
105	A	234	ILE	0	0.046	0.037	32.979	0.095	0.095	0.000	0.000	0.000	0.000
106	A	235	TYR	0	-0.011	-0.027	34.614	0.032	0.032	0.000	0.000	0.000	0.000
107	A	236	LYS	1	0.852	0.943	39.068	7.348	7.348	0.000	0.000	0.000	0.000
108	A	237	GLU	-1	-0.750	-0.863	39.398	-7.345	-7.345	0.000	0.000	0.000	0.000
109	A	238	LEU	0	-0.007	-0.012	35.228	0.060	0.060	0.000	0.000	0.000	0.000
110	A	239	THR	0	-0.046	-0.029	39.780	0.073	0.073	0.000	0.000	0.000	0.000
111	A	240	THR	0	-0.011	-0.004	43.168	0.164	0.164	0.000	0.000	0.000	0.000
112	A	241	ASP	-1	-0.794	-0.834	39.721	-7.704	-7.704	0.000	0.000	0.000	0.000
113	A	242	ILE	0	-0.029	-0.017	38.174	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	243	ALA	0	0.022	0.005	41.658	0.078	0.078	0.000	0.000	0.000	0.000
115	A	244	GLY	0	0.008	0.001	43.872	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	245	PHE	0	-0.041	-0.007	36.762	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	246	GLN	0	-0.052	-0.032	41.158	0.296	0.296	0.000	0.000	0.000	0.000
118	A	247	ALA	0	0.030	0.017	39.525	-0.198	-0.198	0.000	0.000	0.000	0.000
119	A	248	PRO	0	0.015	0.023	36.027	0.232	0.232	0.000	0.000	0.000	0.000
120	A	249	LYS	1	0.946	0.949	39.128	7.061	7.061	0.000	0.000	0.000	0.000
121	A	250	HIS	0	0.034	0.042	33.298	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	251	GLY	0	0.048	-0.007	33.162	0.079	0.079	0.000	0.000	0.000	0.000
123	A	252	TYR	0	0.069	0.045	25.371	-0.263	-0.263	0.000	0.000	0.000	0.000
124	A	253	LEU	0	-0.024	-0.030	28.085	0.092	0.092	0.000	0.000	0.000	0.000
125	A	254	GLN	0	0.051	0.037	21.721	-0.144	-0.144	0.000	0.000	0.000	0.000
126	A	255	SER	0	0.031	0.014	25.616	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	256	TRP	0	-0.009	-0.021	27.928	0.071	0.071	0.000	0.000	0.000	0.000
128	A	257	SER	0	0.000	-0.011	21.440	-0.161	-0.161	0.000	0.000	0.000	0.000
129	A	258	GLU	-1	-0.837	-0.938	23.120	-11.952	-11.952	0.000	0.000	0.000	0.000
130	A	259	GLN	0	-0.077	-0.050	24.154	0.111	0.111	0.000	0.000	0.000	0.000
131	A	260	GLY	0	0.004	0.007	22.867	0.141	0.141	0.000	0.000	0.000	0.000
132	A	261	MET	0	-0.009	-0.007	23.898	0.198	0.198	0.000	0.000	0.000	0.000
133	A	262	LEU	0	0.010	0.001	18.107	-0.206	-0.206	0.000	0.000	0.000	0.000
134	A	263	MET	0	0.003	-0.009	21.609	0.361	0.361	0.000	0.000	0.000	0.000
135	A	264	LEU	0	0.050	0.031	18.035	-0.235	-0.235	0.000	0.000	0.000	0.000
136	A	265	ASN	0	0.019	0.010	21.107	0.932	0.932	0.000	0.000	0.000	0.000
137	A	266	ALA	0	-0.004	-0.008	20.719	-0.692	-0.692	0.000	0.000	0.000	0.000
138	A	267	THR	0	-0.045	-0.019	20.565	-0.711	-0.711	0.000	0.000	0.000	0.000
139	A	268	LEU	0	0.007	-0.005	15.523	0.499	0.499	0.000	0.000	0.000	0.000
140	A	269	THR	0	-0.014	-0.019	18.494	-0.222	-0.222	0.000	0.000	0.000	0.000
141	A	270	VAL	0	-0.019	-0.019	21.271	0.160	0.160	0.000	0.000	0.000	0.000
142	A	271	GLU	-1	-0.825	-0.903	24.759	-10.548	-10.548	0.000	0.000	0.000	0.000
143	A	272	ALA	0	0.036	0.004	26.797	0.231	0.231	0.000	0.000	0.000	0.000
144	A	273	HIS	0	-0.062	-0.057	29.291	0.146	0.146	0.000	0.000	0.000	0.000
145	A	274	LYS	1	0.801	0.916	30.122	10.075	10.075	0.000	0.000	0.000	0.000
146	A	275	ALA	0	0.067	0.038	29.728	-0.397	-0.397	0.000	0.000	0.000	0.000
147	A	276	ASN	0	-0.036	-0.021	28.386	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	277	SER	0	0.008	0.020	27.632	-0.443	-0.443	0.000	0.000	0.000	0.000
149	A	278	HIS	0	0.107	0.060	21.885	-0.505	-0.505	0.000	0.000	0.000	0.000
150	A	279	SER	0	-0.059	-0.024	23.382	-0.497	-0.497	0.000	0.000	0.000	0.000
151	A	280	LYS	1	0.899	0.941	24.690	10.904	10.904	0.000	0.000	0.000	0.000
152	A	281	THR	0	-0.020	0.000	24.007	-0.168	-0.168	0.000	0.000	0.000	0.000
153	A	282	SER	0	0.028	0.003	19.264	-0.540	-0.540	0.000	0.000	0.000	0.000
154	A	283	GLY	0	0.021	0.008	18.355	-0.887	-0.887	0.000	0.000	0.000	0.000
155	A	284	TRP	0	0.024	-0.007	13.756	-0.850	-0.850	0.000	0.000	0.000	0.000
156	A	285	ALA	0	0.024	0.017	17.930	-0.419	-0.419	0.000	0.000	0.000	0.000
157	A	286	ALA	0	-0.011	-0.004	17.822	0.127	0.127	0.000	0.000	0.000	0.000
158	A	287	PHE	0	0.015	-0.002	10.118	-0.232	-0.232	0.000	0.000	0.000	0.000
159	A	288	THR	0	-0.008	-0.025	15.302	-0.413	-0.413	0.000	0.000	0.000	0.000
160	A	289	ASP	-1	-0.782	-0.878	17.643	-13.587	-13.587	0.000	0.000	0.000	0.000
161	A	290	ALA	0	-0.009	-0.006	14.725	0.176	0.176	0.000	0.000	0.000	0.000
162	A	291	VAL	0	0.017	0.006	13.700	-0.395	-0.395	0.000	0.000	0.000	0.000
163	A	292	ILE	0	-0.024	-0.002	15.845	0.316	0.316	0.000	0.000	0.000	0.000
164	A	293	GLN	0	-0.015	-0.011	18.188	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	294	HIS	0	0.014	0.019	11.786	1.514	1.514	0.000	0.000	0.000	0.000
166	A	295	LEU	0	-0.018	-0.008	16.431	0.075	0.075	0.000	0.000	0.000	0.000
167	A	296	SER	0	0.028	0.021	18.230	0.734	0.734	0.000	0.000	0.000	0.000
168	A	297	GLN	0	-0.065	-0.022	18.267	0.845	0.845	0.000	0.000	0.000	0.000
169	A	298	HIS	0	-0.035	-0.036	15.354	0.558	0.558	0.000	0.000	0.000	0.000
170	A	299	HIS	0	0.019	0.033	17.391	-0.141	-0.141	0.000	0.000	0.000	0.000
171	A	300	PRO	0	0.002	0.011	18.016	0.714	0.714	0.000	0.000	0.000	0.000
172	A	301	ASN	0	-0.040	-0.030	20.944	0.710	0.710	0.000	0.000	0.000	0.000
173	A	302	ARG	1	0.870	0.931	23.555	10.122	10.122	0.000	0.000	0.000	0.000
174	A	303	LEU	0	0.005	-0.001	21.320	0.078	0.078	0.000	0.000	0.000	0.000
175	A	304	VAL	0	0.018	0.005	26.063	0.342	0.342	0.000	0.000	0.000	0.000
176	A	305	PHE	0	0.010	-0.006	22.449	-0.281	-0.281	0.000	0.000	0.000	0.000
177	A	306	LEU	0	0.013	0.003	27.739	0.452	0.452	0.000	0.000	0.000	0.000
178	A	307	LEU	0	-0.042	-0.026	26.981	-0.295	-0.295	0.000	0.000	0.000	0.000
179	A	308	TRP	0	0.071	0.018	30.416	0.321	0.321	0.000	0.000	0.000	0.000
180	A	309	GLY	0	0.044	0.019	32.248	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	310	GLY	0	0.016	-0.003	32.426	-0.270	-0.270	0.000	0.000	0.000	0.000
182	A	311	TYR	0	-0.004	-0.001	25.232	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	312	ALA	0	0.057	0.027	27.758	-0.420	-0.420	0.000	0.000	0.000	0.000
184	A	313	GLN	0	0.012	-0.003	28.354	-0.224	-0.224	0.000	0.000	0.000	0.000
185	A	314	GLN	0	-0.038	-0.016	28.831	-0.331	-0.331	0.000	0.000	0.000	0.000
186	A	315	LYS	1	0.817	0.887	23.391	12.599	12.599	0.000	0.000	0.000	0.000
187	A	316	LYS	1	0.926	0.951	25.860	9.039	9.039	0.000	0.000	0.000	0.000
188	A	317	ARG	1	0.867	0.932	24.859	12.006	12.006	0.000	0.000	0.000	0.000
189	A	318	LEU	0	-0.087	-0.027	21.670	-0.163	-0.163	0.000	0.000	0.000	0.000
190	A	319	ILE	0	-0.009	-0.005	23.013	-0.603	-0.603	0.000	0.000	0.000	0.000
191	A	320	ASP	-1	-0.833	-0.907	25.155	-10.946	-10.946	0.000	0.000	0.000	0.000
192	A	321	ALA	0	-0.013	-0.021	27.057	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	322	ASN	0	-0.018	0.009	30.021	0.606	0.606	0.000	0.000	0.000	0.000
194	A	323	ARG	1	0.826	0.914	22.684	13.326	13.326	0.000	0.000	0.000	0.000
195	A	324	HIS	0	-0.035	-0.016	23.258	0.339	0.339	0.000	0.000	0.000	0.000
196	A	325	VAL	0	0.035	0.023	28.203	0.316	0.316	0.000	0.000	0.000	0.000
197	A	326	VAL	0	-0.022	-0.019	28.874	-0.357	-0.357	0.000	0.000	0.000	0.000
198	A	327	LEU	0	0.007	0.009	31.247	0.333	0.333	0.000	0.000	0.000	0.000
199	A	328	GLU	-1	-0.826	-0.901	32.846	-9.383	-9.383	0.000	0.000	0.000	0.000
200	A	329	ASN	0	-0.006	-0.001	34.445	0.452	0.452	0.000	0.000	0.000	0.000
201	A	330	VAL	0	0.020	0.019	35.831	-0.237	-0.237	0.000	0.000	0.000	0.000
202	A	331	HIS	0	0.050	0.020	32.311	0.223	0.223	0.000	0.000	0.000	0.000
203	A	332	PRO	0	0.071	0.061	34.813	0.260	0.260	0.000	0.000	0.000	0.000
204	A	333	SER	0	-0.005	0.001	36.839	0.215	0.215	0.000	0.000	0.000	0.000
205	A	334	PRO	0	0.024	-0.011	38.466	0.125	0.125	0.000	0.000	0.000	0.000
206	A	335	LEU	0	0.003	0.024	39.773	0.170	0.170	0.000	0.000	0.000	0.000
207	A	336	SER	0	-0.019	-0.041	39.115	0.090	0.090	0.000	0.000	0.000	0.000
208	A	337	ALA	0	0.026	0.024	41.037	0.080	0.080	0.000	0.000	0.000	0.000
209	A	338	ASN	0	0.028	-0.011	42.261	0.057	0.057	0.000	0.000	0.000	0.000
210	A	339	ARG	1	0.833	0.909	43.420	7.285	7.285	0.000	0.000	0.000	0.000
211	A	340	GLY	0	0.045	0.016	42.805	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	341	TRP	0	-0.067	-0.014	35.325	-0.137	-0.137	0.000	0.000	0.000	0.000
213	A	342	PHE	0	-0.030	-0.024	41.171	-0.073	-0.073	0.000	0.000	0.000	0.000
214	A	343	GLY	0	0.025	0.010	43.877	0.144	0.144	0.000	0.000	0.000	0.000
215	A	344	CYS	0	-0.110	-0.041	39.424	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	345	ARG	1	0.851	0.908	40.791	7.133	7.133	0.000	0.000	0.000	0.000
217	A	346	CYS	0	-0.001	-0.003	35.547	-0.104	-0.104	0.000	0.000	0.000	0.000
218	A	347	PHE	0	-0.010	-0.014	33.375	-0.307	-0.307	0.000	0.000	0.000	0.000
219	A	348	SER	0	-0.022	-0.040	36.452	-0.145	-0.145	0.000	0.000	0.000	0.000
220	A	349	ALA	0	0.076	0.041	37.724	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	350	CYS	0	-0.042	-0.014	31.532	-0.260	-0.260	0.000	0.000	0.000	0.000
222	A	351	ASN	0	0.026	0.000	33.896	-0.434	-0.434	0.000	0.000	0.000	0.000
223	A	352	GLU	-1	-0.911	-0.951	35.733	-7.686	-7.686	0.000	0.000	0.000	0.000
224	A	353	ALA	0	-0.035	-0.012	33.562	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	354	LEU	0	0.006	-0.011	29.322	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	355	GLN	0	0.028	0.021	32.929	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	356	ARG	1	0.884	0.944	36.015	8.434	8.434	0.000	0.000	0.000	0.000
228	A	357	MET	0	-0.108	-0.050	28.864	0.082	0.082	0.000	0.000	0.000	0.000
229	A	358	SER	0	-0.049	-0.017	31.920	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	359	HIS	0	-0.013	-0.005	25.922	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	360	LEU	0	0.004	0.008	30.208	0.324	0.324	0.000	0.000	0.000	0.000
232	A	361	PRO	0	0.023	-0.002	31.010	-0.321	-0.321	0.000	0.000	0.000	0.000
233	A	362	MET	0	-0.023	0.000	28.276	-0.340	-0.340	0.000	0.000	0.000	0.000
234	A	363	HIS	0	0.017	0.022	32.208	0.398	0.398	0.000	0.000	0.000	0.000
235	A	364	TRP	0	0.034	-0.004	30.880	-0.247	-0.247	0.000	0.000	0.000	0.000
236	A	365	GLN	0	-0.029	-0.013	34.569	0.112	0.112	0.000	0.000	0.000	0.000
237	A	366	LEU	0	0.007	0.020	31.780	-0.138	-0.138	0.000	0.000	0.000	0.000
238	A	367	PRO	0	0.017	0.027	32.414	0.302	0.302	0.000	0.000	0.000	0.000
239	A	368	LEU	0	0.016	-0.010	35.581	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	369	ASN	0	-0.020	-0.005	37.200	0.154	0.154	0.000	0.000	0.000	0.000
241	A	370	ALA	0	-0.019	-0.017	32.374	-0.139	-0.139	0.000	0.000	0.000	0.000
242	A	371	PRO	-1	-0.910	-0.946	29.240	-9.468	-9.468	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:130:VAL)