FMO DATABASE

FMODB ID: G8GR1

Calculation Name: 1UD9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UD9

Chain ID: A

ChEMBL ID:

UniProt ID: Q975N2

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3073544.69779
FMO2-HF: Nuclear repulsion	2979282.44304
FMO2-HF: Total energy	-94262.25475
FMO2-MP2: Total energy	-94541.263666

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-379.317	-371.168	13.779	-10.746	-11.184	-0.108

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.904

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	ILE	0	0.011	0.011	3.789	5.481	6.899	-0.016	-0.563	-0.839	0.000
29	A	29	ILE	0	-0.023	-0.006	4.167	0.967	1.052	-0.001	-0.014	-0.071	0.000
60	A	60	ASP	-1	-0.913	-0.940	4.298	-43.615	-43.397	-0.001	-0.041	-0.175	0.000
61	A	61	VAL	0	0.002	-0.007	2.310	-23.051	-20.492	2.511	-2.297	-2.774	-0.026
62	A	62	PRO	0	-0.013	-0.001	2.941	6.016	6.500	0.102	-0.181	-0.405	-0.001
63	A	63	GLU	-1	-0.953	-0.975	4.451	-32.311	-32.319	-0.001	-0.008	0.017	0.000
64	A	64	GLU	-1	-0.846	-0.911	4.276	-28.781	-28.622	-0.001	-0.020	-0.138	0.000
65	A	65	PHE	0	-0.037	-0.026	2.650	-2.321	-1.597	1.059	-0.606	-1.177	-0.005
90	A	90	ASP	-1	-0.848	-0.916	3.856	-71.870	-71.507	0.001	-0.212	-0.152	-0.001
91	A	91	ALA	0	0.034	0.013	2.617	13.747	15.094	0.229	-0.565	-1.012	-0.002
92	A	92	ASP	-1	-0.891	-0.927	1.849	-110.768	-110.095	9.897	-6.212	-4.358	-0.073
93	A	93	SER	0	-0.062	-0.035	3.930	10.744	10.871	0.000	-0.027	-0.100	0.000
4	A	4	VAL	0	-0.019	-0.011	6.329	1.412	1.412	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.006	-0.012	10.153	0.462	0.462	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.759	-0.877	12.666	-16.334	-16.334	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.776	-0.864	16.329	-13.056	-13.056	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.011	0.004	16.250	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.771	0.848	17.388	13.168	13.168	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.757	-0.854	17.557	-14.647	-14.647	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.036	0.015	12.643	0.224	0.224	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.774	0.885	16.796	13.920	13.920	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	-0.003	20.009	0.465	0.465	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.078	0.050	16.676	0.503	0.503	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.020	-0.010	16.037	0.405	0.405	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.076	-0.059	19.988	0.560	0.560	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.048	0.046	22.961	0.476	0.476	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.024	0.004	17.645	0.225	0.225	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.087	-0.050	22.030	0.197	0.197	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.751	0.887	23.645	10.746	10.746	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.003	0.020	24.267	0.292	0.292	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.009	0.000	21.214	0.213	0.213	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.848	-0.908	22.912	-11.989	-11.989	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.986	-0.999	19.025	-15.028	-15.028	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.006	0.000	17.173	0.539	0.539	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.014	0.007	11.836	-0.818	-0.818	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.030	-0.012	9.769	0.730	0.730	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.826	-0.917	10.000	-25.304	-25.304	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.895	0.934	6.284	19.250	19.250	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.050	0.033	7.166	-0.988	-0.988	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.935	-0.994	8.087	-23.079	-23.079	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.039	0.023	9.242	1.743	1.743	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.048	-0.007	7.453	-1.595	-1.595	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.005	0.001	9.928	2.677	2.677	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.013	-0.002	12.532	-1.146	-1.146	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.006	0.001	15.243	0.730	0.730	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.014	0.001	18.866	-0.303	-0.303	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.016	0.011	21.192	0.309	0.309	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.706	-0.830	24.948	-10.229	-10.229	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.942	0.960	27.556	10.208	10.208	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.045	-0.023	29.474	0.178	0.178	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.104	-0.055	27.809	0.208	0.208	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.002	0.016	30.693	0.145	0.145	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.018	-0.029	29.107	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.001	-0.006	23.235	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.015	-0.005	20.255	0.179	0.179	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.849	0.925	19.133	13.418	13.418	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.015	-0.015	15.221	0.328	0.328	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.875	-0.958	15.354	-15.032	-15.032	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.014	0.000	11.994	0.656	0.656	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.048	0.030	11.835	-1.917	-1.917	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.908	0.955	9.788	22.931	22.931	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.919	-0.976	11.175	-19.546	-19.546	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.057	0.016	13.487	0.809	0.809	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.075	-0.033	10.028	-0.484	-0.484	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.821	0.909	12.334	19.549	19.549	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.890	-0.949	8.960	-28.378	-28.378	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.028	-0.044	6.725	-1.862	-1.862	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.848	0.921	6.489	24.342	24.342	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.008	0.008	7.546	-0.257	-0.257	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.061	0.032	9.468	1.380	1.380	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.028	-0.028	12.721	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.107	0.049	14.924	0.956	0.956	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.019	-0.035	18.161	-0.460	-0.460	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.007	-0.004	19.674	0.092	0.092	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.036	-0.025	16.205	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.048	0.027	13.702	-0.292	-0.292	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.003	0.013	17.746	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.864	0.918	21.042	12.174	12.174	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.021	0.003	15.639	0.378	0.378	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.056	0.032	15.554	0.168	0.168	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.969	0.991	19.516	11.851	11.851	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.034	-0.023	22.872	0.447	0.447	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.050	0.046	20.240	0.041	0.041	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.938	0.975	22.279	10.693	10.693	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.873	0.930	24.203	12.182	12.182	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.841	0.916	19.968	14.625	14.625	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.835	-0.926	19.932	-13.151	-13.151	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.802	-0.882	14.958	-19.563	-19.563	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.059	-0.026	11.721	0.648	0.648	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.019	0.012	9.347	-0.625	-0.625	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.008	-0.015	5.305	2.425	2.425	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.038	0.007	6.596	-2.006	-2.006	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.878	-0.927	8.606	-21.429	-21.429	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.060	-0.037	8.844	2.831	2.831	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.041	0.034	6.003	-5.231	-5.231	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.888	0.958	7.211	33.273	33.273	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.047	0.025	8.455	-2.132	-2.132	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.052	-0.053	10.891	1.390	1.390	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.009	0.015	13.323	-0.280	-0.280	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.016	-0.002	16.143	0.818	0.818	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.049	0.020	17.762	0.624	0.624	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.068	-0.054	21.449	0.061	0.061	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.035	-0.025	22.965	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.023	0.009	17.351	-0.265	-0.265	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.851	0.921	18.389	15.195	15.195	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.003	0.010	13.150	-0.985	-0.985	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.008	-0.015	13.956	1.678	1.678	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.007	-0.003	11.813	-3.197	-3.197	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.005	0.005	11.409	1.894	1.894	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.012	-0.003	11.112	-1.514	-1.514	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.031	-0.024	9.447	2.184	2.184	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.036	-0.010	11.952	1.162	1.162	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.951	-0.978	14.552	-15.993	-15.993	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.010	0.011	15.640	0.877	0.877	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.017	-0.015	16.280	-0.764	-0.764	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.015	-0.006	16.548	0.274	0.274	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.027	-0.013	18.877	0.478	0.478	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.914	-0.950	21.857	-11.642	-11.642	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.035	-0.026	21.123	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.017	-0.013	24.005	0.178	0.178	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.820	-0.896	22.024	-13.274	-13.274	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.053	-0.021	23.708	0.392	0.392	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.029	-0.007	26.373	0.324	0.324	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.014	-0.015	28.608	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.846	-0.913	31.621	-8.639	-8.639	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.028	0.035	31.108	0.143	0.143	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.825	-0.925	36.403	-7.252	-7.252	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.043	-0.015	38.252	0.129	0.129	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.842	0.917	28.644	9.808	9.808	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.046	0.031	35.403	0.100	0.100	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.076	-0.036	31.749	-0.385	-0.385	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.027	0.007	33.585	0.226	0.226	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.042	0.030	33.072	-0.376	-0.376	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.029	0.018	29.850	0.152	0.152	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.063	-0.047	31.882	0.099	0.099	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.010	33.778	0.147	0.147	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.038	0.015	32.205	0.146	0.146	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.938	0.971	31.982	8.868	8.868	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.082	-0.040	34.124	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.066	0.035	37.741	0.089	0.089	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.014	-0.007	33.330	0.107	0.107	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.005	0.002	37.107	0.047	0.047	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.918	-0.973	37.960	-7.280	-7.280	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.044	-0.021	40.264	0.203	0.203	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.004	-0.003	38.151	0.114	0.114	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-1.023	-0.998	40.247	-7.182	-7.182	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.091	-0.051	42.858	0.188	0.188	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.029	-0.009	43.852	0.166	0.166	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.857	-0.909	41.791	-7.141	-7.141	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.012	-0.009	40.769	-0.287	-0.287	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.049	-0.021	37.611	0.120	0.120	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.011	0.003	40.930	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.023	-0.016	37.828	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.029	-0.018	41.667	0.174	0.174	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.003	-0.007	42.645	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.032	0.005	43.685	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.923	-0.960	43.697	-6.489	-6.489	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.987	-0.979	44.396	-6.362	-6.362	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.811	0.899	43.065	6.320	6.320	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.029	0.015	38.777	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.058	-0.032	41.910	0.056	0.056	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.017	0.010	38.750	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.898	0.934	42.225	6.546	6.546	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.070	0.041	43.466	-0.137	-0.137	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.947	-0.976	44.934	-6.440	-6.440	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.004	-0.009	47.127	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.913	-0.937	50.453	-5.734	-5.734	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.126	-0.078	50.739	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.887	0.933	48.822	6.005	6.005	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.041	0.026	44.542	0.095	0.095	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.890	-0.938	44.895	-6.440	-6.440	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.013	0.013	41.126	0.061	0.061	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.846	-0.905	43.042	-6.624	-6.624	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.048	-0.030	37.600	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.054	-0.009	41.509	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.961	0.971	41.201	7.240	7.240	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.890	-0.937	43.834	-6.441	-6.441	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.075	-0.024	43.121	0.108	0.108	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.038	-0.011	42.586	-0.098	-0.098	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.012	38.789	-0.184	-0.184	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.003	0.013	37.639	-0.256	-0.256	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.005	-0.007	35.267	0.145	0.145	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.904	-0.976	34.754	-8.468	-8.468	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.027	-0.009	36.994	-0.109	-0.109	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.926	-0.943	33.612	-8.791	-8.791	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.014	-0.007	38.212	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.044	-0.011	38.369	0.126	0.126	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.741	0.839	42.464	7.054	7.054	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.907	-0.952	43.806	-6.382	-6.382	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.068	-0.051	42.402	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.040	-0.040	44.028	0.075	0.075	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.024	-0.006	39.818	0.096	0.096	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.055	0.046	41.703	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.018	-0.035	36.369	-0.109	-0.109	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.808	-0.897	36.499	-7.914	-7.914	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.011	-0.003	36.109	-0.292	-0.292	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.929	-0.947	35.745	-8.427	-8.427	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.001	-0.013	31.315	-0.192	-0.192	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.014	-0.008	31.268	-0.353	-0.353	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.005	-0.018	31.889	-0.208	-0.208	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.832	-0.895	29.778	-10.030	-10.030	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.024	-0.014	26.485	-0.427	-0.427	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.024	0.027	27.163	-0.355	-0.355	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.098	-0.053	24.280	0.166	0.166	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.028	0.004	22.232	-0.323	-0.323	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.046	-0.036	25.050	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.842	0.916	24.924	11.509	11.509	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.017	0.005	20.236	-0.176	-0.176	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.011	-0.007	23.291	-0.407	-0.407	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.929	-0.952	26.043	-10.073	-10.073	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.061	-0.030	29.129	0.498	0.498	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.014	0.010	28.415	-0.445	-0.445	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.888	0.949	28.725	9.946	9.946	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.018	0.011	30.267	-0.249	-0.249	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.015	-0.009	32.578	0.191	0.191	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.043	0.020	34.068	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.072	0.022	36.688	0.053	0.053	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.755	-0.819	39.725	-6.973	-6.973	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.060	-0.027	41.593	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.786	0.887	36.734	8.094	8.094	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.024	0.012	32.902	0.086	0.086	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.030	0.022	32.619	0.021	0.021	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.032	-0.032	27.929	-0.552	-0.552	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.031	-0.009	28.316	0.240	0.240	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.783	-0.880	25.193	-11.383	-11.383	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.031	0.009	23.486	0.404	0.404	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.059	-0.048	22.710	-0.824	-0.824	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.006	0.001	17.942	0.209	0.209	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.904	-0.959	20.742	-12.704	-12.704	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.010	-0.023	17.980	-0.680	-0.680	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.023	-0.003	17.899	-0.422	-0.422	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.018	-0.001	16.928	-0.353	-0.353	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.864	0.943	17.713	13.077	13.077	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.016	-0.004	18.668	-0.727	-0.727	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.004	-0.003	20.937	0.730	0.730	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.029	0.008	23.420	-0.263	-0.263	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.013	-0.008	25.926	0.312	0.312	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.007	-0.002	28.763	-0.173	-0.173	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.017	0.006	31.939	0.197	0.197	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.031	-0.006	34.776	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.831	0.911	38.351	7.606	7.606	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.049	-0.046	41.648	0.013	0.013	0.000	0.000	0.000	0.000
245	A	245	SER	-1	-0.857	-0.924	44.668	-6.745	-6.745	0.000	0.000	0.000	0.000

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