FMO DATABASE

FMODB ID: JKZ39

Calculation Name: 1YDF-A-Xray549

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YDF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3258252.863741
FMO2-HF: Nuclear repulsion	3161607.435293
FMO2-HF: Total energy	-96645.428448
FMO2-MP2: Total energy	-96932.018369

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-397.223	-392.256	23.638	-14.723	-13.882	-0.179

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.757 / q_NPA : 0.885

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	TYR	0	-0.040	-0.030	3.230	9.638	11.606	0.008	-0.872	-1.104	-0.001
4	A	5	LYS	1	0.842	0.894	2.929	24.667	26.219	0.177	-0.764	-0.965	-0.008
6	A	7	TYR	0	-0.005	-0.008	3.976	0.714	0.863	-0.001	-0.020	-0.128	0.000
254	A	255	PHE	0	-0.095	-0.040	3.385	-1.750	-0.850	0.011	-0.306	-0.605	-0.001
255	A	256	ASP	-2	-1.723	-1.867	1.992	-214.641	-214.243	23.443	-12.761	-11.080	-0.169
5	A	6	GLY	0	0.028	0.016	5.408	3.189	3.189	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.008	0.013	9.882	1.948	1.948	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.013	-0.010	12.067	-0.791	-0.791	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.783	-0.880	15.038	-13.069	-13.069	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.068	-0.052	18.112	-0.287	-0.287	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.871	-0.938	20.853	-11.445	-11.445	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.018	0.014	23.371	0.052	0.052	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.011	-0.022	16.855	-0.584	-0.584	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.058	-0.029	15.583	-0.675	-0.675	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.014	-0.001	19.515	0.178	0.178	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.908	0.939	23.322	11.544	11.544	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.001	-0.002	26.270	0.430	0.430	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.801	0.875	28.852	8.753	8.753	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.918	-0.933	28.018	-10.233	-10.233	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.812	0.855	22.726	12.131	12.131	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.021	0.023	19.676	0.232	0.232	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.009	-0.010	19.882	-0.685	-0.685	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.014	0.026	16.494	-0.431	-0.431	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.069	0.031	15.351	-1.227	-1.227	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.741	-0.832	15.841	-13.902	-13.902	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.020	-0.022	13.777	-0.344	-0.344	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.021	0.012	9.538	-0.831	-0.831	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.032	0.017	11.320	-1.446	-1.446	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.042	-0.035	13.245	-0.811	-0.811	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.842	-0.895	9.017	-24.980	-24.980	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.007	-0.003	7.569	-1.315	-1.315	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.075	-0.046	9.757	0.061	0.061	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.786	0.877	11.692	20.663	20.663	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.771	0.889	5.624	34.124	34.124	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.931	-0.952	8.266	-23.602	-23.602	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.049	-0.010	4.818	-0.757	-0.757	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.015	0.004	8.183	2.196	2.196	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.014	-0.039	10.019	-1.352	-1.352	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.032	-0.010	12.255	1.407	1.407	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.004	-0.004	15.576	-0.482	-0.482	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.022	0.017	17.056	0.876	0.876	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.002	0.001	19.614	0.197	0.197	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.027	-0.025	22.822	0.010	0.010	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.007	0.019	26.099	0.772	0.772	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.032	0.021	28.210	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.086	-0.056	30.784	0.235	0.235	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.904	0.966	27.928	10.351	10.351	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.010	-0.006	29.525	-0.176	-0.176	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.071	0.015	25.497	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.801	-0.900	26.098	-10.422	-10.422	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.015	0.002	28.471	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.006	-0.009	23.408	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.871	0.957	23.683	11.887	11.887	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.862	-0.933	25.147	-9.928	-9.928	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.044	-0.009	25.591	0.142	0.142	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.018	-0.020	20.607	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.011	0.019	23.900	-0.218	-0.218	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.123	-0.061	25.340	0.264	0.264	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.077	-0.033	27.347	0.346	0.346	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.020	-0.022	22.627	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.063	-0.036	21.881	-0.255	-0.255	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.014	0.020	18.320	-0.539	-0.539	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.880	-0.942	20.867	-12.140	-12.140	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.042	0.019	18.385	-1.089	-1.089	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.040	0.007	18.358	0.883	0.883	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.016	0.023	21.097	-0.245	-0.245	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.005	-0.005	20.764	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.021	0.020	16.795	-0.430	-0.430	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.011	0.000	18.713	-0.418	-0.418	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.058	0.022	20.587	0.624	0.624	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.003	-0.007	22.196	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.095	0.033	25.219	0.077	0.077	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.026	-0.006	27.085	0.307	0.307	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.009	0.001	24.844	0.294	0.294	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.055	0.034	25.371	0.195	0.195	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.038	-0.030	27.342	0.264	0.264	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.007	-0.009	31.044	0.252	0.252	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.896	-0.928	27.647	-10.643	-10.643	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.062	0.007	30.069	0.163	0.163	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.079	-0.038	31.407	0.237	0.237	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.018	-0.007	32.653	0.585	0.585	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.816	-0.882	30.091	-10.129	-10.129	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.062	-0.034	33.509	0.189	0.189	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.013	0.004	36.479	0.220	0.220	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.049	-0.013	38.985	0.252	0.252	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.867	-0.908	41.836	-6.611	-6.611	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.901	0.958	37.500	8.017	8.017	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.009	-0.014	43.025	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.018	-0.025	39.891	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.040	0.027	43.293	0.122	0.122	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.003	-0.010	38.673	-0.183	-0.183	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.010	0.006	40.300	0.154	0.154	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.043	0.000	37.868	-0.242	-0.242	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.800	-0.909	36.041	-7.699	-7.699	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.019	0.002	37.837	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.070	0.034	34.792	0.021	0.021	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.010	0.004	33.217	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.881	0.936	35.232	7.491	7.491	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.945	-0.977	37.211	-7.885	-7.885	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.019	0.003	33.145	0.042	0.042	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.002	-0.007	35.235	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.914	0.960	37.009	7.164	7.164	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.036	0.004	36.491	0.167	0.167	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.007	0.016	35.215	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.037	-0.025	37.232	0.176	0.176	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.029	-0.030	36.424	0.180	0.180	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.033	-0.020	41.614	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.858	-0.929	44.957	-6.696	-6.696	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.825	-0.923	46.119	-6.115	-6.115	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.848	0.906	47.379	6.295	6.295	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-1.000	-0.993	49.611	-5.670	-5.670	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.785	0.874	50.392	6.112	6.112	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.027	0.041	44.933	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.018	0.007	43.864	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.052	-0.030	37.555	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.014	-0.017	41.038	0.162	0.162	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.018	0.015	35.779	-0.166	-0.166	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.007	-0.009	37.272	0.191	0.191	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.063	0.033	34.762	-0.292	-0.292	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.045	-0.023	34.130	0.209	0.209	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.788	-0.884	36.162	-7.430	-7.430	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.003	-0.022	33.956	0.099	0.099	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.093	-0.038	40.071	0.289	0.289	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.005	0.022	42.143	0.161	0.161	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.839	-0.927	44.126	-6.420	-6.420	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.006	-0.016	47.565	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.886	-0.938	50.163	-5.962	-5.962	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.766	0.879	43.968	6.972	6.972	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.022	-0.001	42.596	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.002	0.020	46.921	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.002	-0.007	47.998	0.053	0.053	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.028	0.009	44.079	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.038	-0.035	46.074	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.032	-0.023	48.061	0.048	0.048	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.025	0.017	46.902	0.075	0.075	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.001	-0.001	42.787	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.020	-0.018	46.327	0.084	0.084	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.835	0.937	49.644	6.064	6.064	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.004	-0.005	47.824	0.093	0.093	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.003	0.031	44.590	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.004	0.005	37.417	-0.262	-0.262	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.000	0.000	39.488	-0.107	-0.107	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.017	0.013	34.009	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.028	0.008	34.849	0.175	0.175	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.002	-0.030	31.227	-0.176	-0.176	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.051	-0.039	28.709	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.041	0.026	28.365	0.389	0.389	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.799	-0.876	27.811	-10.912	-10.912	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.041	0.022	30.992	0.277	0.277	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.065	-0.021	32.832	0.272	0.272	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.023	0.009	30.741	-0.345	-0.345	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.004	0.014	28.482	0.387	0.387	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.004	-0.012	31.784	0.093	0.093	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.827	-0.904	33.997	-8.727	-8.727	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.912	0.962	35.794	7.614	7.614	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.028	0.017	35.805	0.188	0.188	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.000	-0.003	31.530	-0.087	-0.087	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.005	0.011	35.345	0.249	0.249	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.016	-0.003	35.988	-0.237	-0.237	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.048	0.033	33.885	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.022	0.001	33.019	0.246	0.246	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.074	0.044	33.865	0.216	0.216	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.059	-0.036	35.035	0.254	0.254	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.061	-0.026	38.204	0.247	0.247	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.008	0.015	34.732	0.213	0.213	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.031	-0.005	37.788	0.154	0.154	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.045	-0.010	40.094	0.191	0.191	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.024	0.011	41.694	0.183	0.183	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.911	-0.929	38.795	-8.012	-8.012	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.070	-0.041	42.589	0.181	0.181	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.002	0.007	45.420	0.186	0.186	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.041	-0.035	44.786	0.139	0.139	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.796	0.895	45.984	6.872	6.872	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.013	0.019	42.221	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.961	0.975	36.161	8.587	8.587	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.008	0.012	36.557	0.026	0.026	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.013	-0.006	32.574	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.004	-0.008	30.744	0.045	0.045	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.022	-0.006	27.662	-0.254	-0.254	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.021	0.003	26.011	-0.411	-0.411	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.790	0.898	20.306	14.691	14.691	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.017	-0.018	23.213	0.453	0.453	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.064	-0.049	23.887	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.098	0.041	23.533	-0.256	-0.256	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.063	-0.007	23.812	-0.289	-0.289	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.003	-0.006	22.271	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	188	MET	0	0.004	0.011	17.265	-0.266	-0.266	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.826	-0.901	19.331	-14.345	-14.345	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.804	0.877	20.544	10.859	10.859	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.010	-0.003	17.941	-0.188	-0.188	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.021	-0.014	15.489	-0.825	-0.825	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.996	-0.996	16.536	-13.469	-13.469	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.042	-0.023	17.245	0.201	0.201	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.045	-0.030	11.951	-0.211	-0.211	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.030	0.005	14.219	-0.745	-0.745	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.076	-0.032	9.194	-0.692	-0.692	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.861	-0.938	12.438	-17.397	-17.397	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.785	0.863	11.909	14.211	14.211	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.969	-0.985	11.325	-24.209	-24.209	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.805	-0.882	7.598	-33.129	-33.129	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.014	0.005	7.555	-2.533	-2.533	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.035	-0.014	7.637	-0.292	-0.292	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.045	-0.006	10.225	0.853	0.853	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.006	-0.013	11.048	-0.146	-0.146	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.034	0.003	13.848	0.995	0.995	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.738	-0.831	17.539	-14.197	-14.197	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.019	0.002	20.369	0.651	0.651	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.016	-0.027	20.899	0.033	0.033	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.023	-0.024	22.509	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.026	-0.007	23.838	0.087	0.087	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.709	-0.859	18.384	-15.131	-15.131	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.005	0.001	16.567	-0.569	-0.569	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.817	0.878	18.972	12.480	12.480	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.032	0.011	19.606	0.124	0.124	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.015	0.028	16.734	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.024	-0.018	17.566	0.055	0.055	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.838	-0.891	19.428	-12.945	-12.945	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.070	-0.040	19.646	0.973	0.973	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.000	0.009	18.272	-0.258	-0.258	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.025	-0.011	12.952	-0.796	-0.796	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.020	0.023	10.327	1.124	1.124	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.007	0.007	12.365	0.619	0.619	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.020	-0.012	9.904	-0.927	-0.927	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.022	-0.008	12.829	1.003	1.003	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.034	0.009	14.987	-0.426	-0.426	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.021	-0.010	17.402	0.756	0.756	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.039	-0.032	20.152	0.403	0.403	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.025	-0.011	22.264	0.703	0.703	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.131	-0.060	24.139	0.574	0.574	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.004	0.006	22.579	0.286	0.286	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.959	0.984	23.281	9.863	9.863	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.043	0.002	23.037	-0.158	-0.158	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-1.002	-1.005	24.023	-10.447	-10.447	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.884	-0.944	25.718	-11.174	-11.174	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.015	0.009	20.218	-0.133	-0.133	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.043	-0.023	23.089	-0.277	-0.277	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.000	-0.010	24.988	0.565	0.565	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.043	0.000	21.299	0.292	0.292	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.051	-0.025	24.770	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.008	0.000	20.402	0.169	0.169	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.023	0.016	18.659	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.028	0.008	15.892	-0.168	-0.168	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.052	-0.013	10.925	0.370	0.370	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.050	0.047	7.830	-2.444	-2.444	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.023	-0.020	12.442	1.107	1.107	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.020	0.007	13.263	-0.577	-0.577	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.063	-0.044	15.598	1.246	1.246	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.005	-0.026	16.903	0.614	0.614	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.026	0.011	12.468	-0.764	-0.764	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.037	-0.021	12.518	-1.269	-1.269	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.863	-0.905	13.059	-18.626	-18.626	0.000	0.000	0.000	0.000
252	A	253	TRP	0	0.015	-0.001	6.023	0.355	0.355	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.866	-0.941	6.877	-37.510	-37.510	0.000	0.000	0.000	0.000

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