FMO DATABASE

FMODB ID: 1VK9Z

Calculation Name: 1JR7-A-Xray549

Preferred Name:

Target Type:

Ligand Name: fe (ii) ion

Ligand 3-letter code: FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JR7

Chain ID: A

ChEMBL ID:

UniProt ID: P76621

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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4885232.929583
FMO2-HF: Nuclear repulsion	4759471.671094
FMO2-HF: Total energy	-125761.258489
FMO2-MP2: Total energy	-126129.571813

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:15:GLY)

Summations of interaction energy for fragment #1(A:15:GLY)

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.
-112.779	-113.094	10.926	-5.997	-4.614	-0.049

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.893

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	17	ASP	-1	-0.831	-0.917	3.824	-44.144	-43.282	-0.006	-0.284	-0.573	-0.001
9	A	23	LEU	0	0.009	0.006	4.244	4.925	5.140	-0.001	-0.102	-0.113	0.000
10	A	24	THR	0	-0.023	-0.023	2.167	-31.415	-32.872	10.887	-5.619	-3.810	-0.047
11	A	25	PRO	0	-0.002	-0.001	3.269	6.976	7.041	0.046	0.008	-0.118	-0.001
4	A	18	TYR	0	-0.022	-0.008	6.677	4.405	4.405	0.000	0.000	0.000	0.000
5	A	19	SER	0	-0.003	-0.001	9.754	0.363	0.363	0.000	0.000	0.000	0.000
6	A	20	GLY	0	0.060	0.039	13.250	0.521	0.521	0.000	0.000	0.000	0.000
7	A	21	PHE	0	-0.007	-0.016	8.593	1.099	1.099	0.000	0.000	0.000	0.000
8	A	22	THR	0	0.018	0.023	5.166	-2.002	-2.002	0.000	0.000	0.000	0.000
12	A	26	SER	0	0.007	0.023	6.418	-1.251	-1.251	0.000	0.000	0.000	0.000
13	A	27	ALA	0	-0.017	-0.014	9.340	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	28	GLN	0	-0.018	-0.007	11.456	0.391	0.391	0.000	0.000	0.000	0.000
15	A	29	SER	0	0.063	0.019	12.460	0.899	0.899	0.000	0.000	0.000	0.000
16	A	30	PRO	0	-0.007	-0.002	9.580	-1.581	-1.581	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.792	0.887	10.146	15.794	15.794	0.000	0.000	0.000	0.000
18	A	32	LEU	0	-0.028	0.002	11.726	0.984	0.984	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.005	-0.005	6.538	-2.597	-2.597	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.897	-0.965	7.069	-25.910	-25.910	0.000	0.000	0.000	0.000
21	A	35	LEU	0	-0.007	-0.003	6.371	-5.253	-5.253	0.000	0.000	0.000	0.000
22	A	36	THR	0	-0.020	-0.010	7.988	2.796	2.796	0.000	0.000	0.000	0.000
23	A	37	PHE	0	0.029	-0.004	9.713	-1.741	-1.741	0.000	0.000	0.000	0.000
24	A	38	THR	0	0.013	-0.008	11.252	0.828	0.828	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.875	-0.924	13.418	-15.838	-15.838	0.000	0.000	0.000	0.000
26	A	40	GLN	0	-0.046	-0.025	16.499	0.997	0.997	0.000	0.000	0.000	0.000
27	A	41	THR	0	0.000	-0.016	14.560	1.005	1.005	0.000	0.000	0.000	0.000
28	A	42	THR	0	-0.006	-0.010	16.403	0.813	0.813	0.000	0.000	0.000	0.000
29	A	43	LYS	1	0.868	0.915	18.794	13.708	13.708	0.000	0.000	0.000	0.000
30	A	44	GLN	0	0.029	0.014	20.583	0.046	0.046	0.000	0.000	0.000	0.000
31	A	45	PHE	0	0.005	-0.003	20.257	0.639	0.639	0.000	0.000	0.000	0.000
32	A	46	LEU	0	-0.017	-0.017	22.227	0.714	0.714	0.000	0.000	0.000	0.000
33	A	47	GLU	-1	-0.868	-0.914	24.600	-11.848	-11.848	0.000	0.000	0.000	0.000
34	A	48	GLN	0	-0.016	-0.014	24.865	0.451	0.451	0.000	0.000	0.000	0.000
35	A	49	VAL	0	-0.019	-0.005	25.042	0.329	0.329	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.020	0.004	27.650	0.214	0.214	0.000	0.000	0.000	0.000
37	A	51	GLU	-1	-0.923	-0.965	30.112	-9.196	-9.196	0.000	0.000	0.000	0.000
38	A	52	TRP	0	-0.069	-0.036	28.464	0.218	0.218	0.000	0.000	0.000	0.000
39	A	53	PRO	0	0.042	0.019	30.856	-0.367	-0.367	0.000	0.000	0.000	0.000
40	A	54	VAL	0	0.057	0.027	29.006	0.005	0.005	0.000	0.000	0.000	0.000
41	A	55	GLN	0	0.071	0.026	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	56	ALA	0	-0.035	-0.018	33.733	0.227	0.227	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.016	0.008	27.925	0.063	0.063	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.856	-0.898	32.048	-9.236	-9.236	0.000	0.000	0.000	0.000
45	A	59	TYR	0	-0.001	0.001	34.254	0.142	0.142	0.000	0.000	0.000	0.000
46	A	60	LYS	1	0.926	0.967	35.178	8.492	8.492	0.000	0.000	0.000	0.000
47	A	61	SER	0	0.017	0.005	32.762	-0.302	-0.302	0.000	0.000	0.000	0.000
48	A	62	PHE	0	0.063	0.020	31.468	-0.282	-0.282	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.048	-0.025	30.841	-0.231	-0.231	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.847	0.932	27.640	9.533	9.533	0.000	0.000	0.000	0.000
51	A	65	PHE	0	0.081	0.028	26.197	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.902	0.977	26.405	9.762	9.762	0.000	0.000	0.000	0.000
53	A	67	VAL	0	0.032	0.001	24.845	-0.263	-0.263	0.000	0.000	0.000	0.000
54	A	68	ALA	0	0.016	0.019	22.162	-0.554	-0.554	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.838	0.904	21.699	11.603	11.603	0.000	0.000	0.000	0.000
56	A	70	ILE	0	-0.020	-0.001	22.700	-0.338	-0.338	0.000	0.000	0.000	0.000
57	A	71	LEU	0	0.020	0.014	17.062	-0.349	-0.349	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.757	-0.874	17.965	-17.578	-17.578	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.799	-0.883	18.758	-13.491	-13.491	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.065	-0.026	19.127	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	75	CYS	0	-0.059	-0.015	14.590	-1.258	-1.258	0.000	0.000	0.000	0.000
62	A	76	ALA	0	-0.042	-0.026	15.915	-0.858	-0.858	0.000	0.000	0.000	0.000
63	A	77	ASN	0	-0.091	-0.062	18.490	0.240	0.240	0.000	0.000	0.000	0.000
64	A	78	GLN	0	0.009	0.008	13.238	-1.664	-1.664	0.000	0.000	0.000	0.000
65	A	79	LEU	0	-0.009	0.001	13.063	-1.202	-1.202	0.000	0.000	0.000	0.000
66	A	80	GLN	0	-0.032	-0.030	14.673	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	81	PRO	0	0.004	-0.008	15.762	0.042	0.042	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.019	0.010	9.263	0.035	0.035	0.000	0.000	0.000	0.000
69	A	83	LEU	0	0.022	0.011	13.022	-0.461	-0.461	0.000	0.000	0.000	0.000
70	A	84	LEU	0	0.020	0.012	14.634	0.325	0.325	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.952	0.981	10.582	25.747	25.747	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.018	-0.022	10.805	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	87	LEU	0	-0.033	-0.013	13.337	0.539	0.539	0.000	0.000	0.000	0.000
74	A	88	LEU	0	-0.014	-0.005	16.683	1.034	1.034	0.000	0.000	0.000	0.000
75	A	89	ASN	0	-0.071	-0.032	12.836	1.988	1.988	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.757	0.832	16.749	12.784	12.784	0.000	0.000	0.000	0.000
77	A	91	ALA	0	-0.021	-0.008	14.481	0.227	0.227	0.000	0.000	0.000	0.000
78	A	92	GLU	-1	-0.839	-0.913	10.096	-26.359	-26.359	0.000	0.000	0.000	0.000
79	A	93	GLY	0	0.076	0.044	14.200	1.023	1.023	0.000	0.000	0.000	0.000
80	A	94	ALA	0	-0.039	-0.023	14.203	1.060	1.060	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.002	0.008	10.208	-1.762	-1.762	0.000	0.000	0.000	0.000
82	A	96	LEU	0	-0.016	-0.019	11.172	2.125	2.125	0.000	0.000	0.000	0.000
83	A	97	ILE	0	0.003	0.010	11.054	-2.138	-2.138	0.000	0.000	0.000	0.000
84	A	98	ASN	0	0.029	0.005	11.785	0.036	0.036	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.022	0.014	13.131	-1.321	-1.321	0.000	0.000	0.000	0.000
86	A	100	VAL	0	0.007	0.005	13.054	0.513	0.513	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.054	0.036	15.790	0.622	0.622	0.000	0.000	0.000	0.000
88	A	102	VAL	0	-0.068	-0.031	18.720	1.014	1.014	0.000	0.000	0.000	0.000
89	A	103	ASP	-1	-0.901	-0.961	18.882	-16.373	-16.373	0.000	0.000	0.000	0.000
90	A	104	ASP	-1	-0.797	-0.895	20.811	-11.347	-11.347	0.000	0.000	0.000	0.000
91	A	105	VAL	0	-0.003	0.005	24.665	0.072	0.072	0.000	0.000	0.000	0.000
92	A	106	LYS	1	0.824	0.902	27.293	10.472	10.472	0.000	0.000	0.000	0.000
93	A	107	GLN	0	0.014	-0.004	23.094	0.088	0.088	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.028	0.008	25.264	-0.370	-0.370	0.000	0.000	0.000	0.000
95	A	109	ASP	-1	-0.917	-0.958	26.546	-10.315	-10.315	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.871	-0.951	23.799	-11.898	-11.898	0.000	0.000	0.000	0.000
97	A	111	MET	0	-0.019	0.006	21.517	-0.458	-0.458	0.000	0.000	0.000	0.000
98	A	112	VAL	0	0.033	0.011	22.560	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	113	LYS	1	0.855	0.947	24.687	10.993	10.993	0.000	0.000	0.000	0.000
100	A	114	LEU	0	0.031	0.020	16.933	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.006	0.001	20.180	-0.419	-0.419	0.000	0.000	0.000	0.000
102	A	116	THR	0	-0.065	-0.032	21.306	0.192	0.192	0.000	0.000	0.000	0.000
103	A	117	ALA	0	0.019	0.014	21.029	0.192	0.192	0.000	0.000	0.000	0.000
104	A	118	VAL	0	0.043	0.013	16.482	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.002	0.003	19.112	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	120	HIS	0	-0.080	-0.046	21.664	0.625	0.625	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.024	0.004	18.282	0.341	0.341	0.000	0.000	0.000	0.000
108	A	122	ILE	0	-0.015	0.001	18.073	-0.129	-0.129	0.000	0.000	0.000	0.000
109	A	123	GLY	0	0.054	0.015	21.353	0.272	0.272	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.855	0.950	24.875	9.850	9.850	0.000	0.000	0.000	0.000
111	A	125	SER	0	-0.010	-0.008	25.977	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	126	ASN	0	-0.011	-0.027	28.163	0.420	0.420	0.000	0.000	0.000	0.000
113	A	127	PHE	0	-0.015	-0.003	31.438	-0.089	-0.089	0.000	0.000	0.000	0.000
114	A	128	ASP	-1	-0.739	-0.834	31.372	-9.780	-9.780	0.000	0.000	0.000	0.000
115	A	129	ALA	0	0.022	-0.003	33.987	0.154	0.154	0.000	0.000	0.000	0.000
116	A	130	MET	0	-0.055	-0.022	34.633	0.241	0.241	0.000	0.000	0.000	0.000
117	A	131	SER	0	-0.037	-0.039	33.367	0.140	0.140	0.000	0.000	0.000	0.000
118	A	132	GLY	0	-0.020	-0.002	36.283	0.161	0.161	0.000	0.000	0.000	0.000
119	A	133	GLN	0	0.017	0.013	33.482	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	134	TYR	0	-0.073	-0.061	27.422	0.209	0.209	0.000	0.000	0.000	0.000
121	A	135	TYR	0	-0.015	-0.034	27.933	-0.538	-0.538	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.011	0.020	29.171	0.439	0.439	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.879	0.936	28.705	9.992	9.992	0.000	0.000	0.000	0.000
124	A	138	PHE	0	-0.021	-0.015	29.709	0.414	0.414	0.000	0.000	0.000	0.000
125	A	139	VAL	0	0.010	0.004	30.519	-0.293	-0.293	0.000	0.000	0.000	0.000
126	A	140	VAL	0	-0.026	-0.002	30.865	0.284	0.284	0.000	0.000	0.000	0.000
127	A	141	LYS	1	0.950	0.950	33.150	8.076	8.076	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.008	0.022	35.875	0.132	0.132	0.000	0.000	0.000	0.000
129	A	143	VAL	0	0.028	0.008	37.265	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	144	ASP	-1	-0.802	-0.882	38.304	-7.789	-7.789	0.000	0.000	0.000	0.000
131	A	145	ASN	0	0.029	-0.001	39.929	-0.225	-0.225	0.000	0.000	0.000	0.000
132	A	146	SER	0	-0.006	-0.018	40.124	0.223	0.223	0.000	0.000	0.000	0.000
133	A	147	ASP	-1	-0.882	-0.935	41.408	-7.707	-7.707	0.000	0.000	0.000	0.000
134	A	148	SER	0	-0.041	-0.014	43.743	0.102	0.102	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.036	0.003	36.880	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.011	0.028	37.176	-0.261	-0.261	0.000	0.000	0.000	0.000
137	A	151	ARG	1	0.833	0.892	35.397	7.856	7.856	0.000	0.000	0.000	0.000
138	A	152	GLN	0	-0.006	0.012	36.237	-0.206	-0.206	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.001	0.006	34.082	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	154	HIS	0	0.018	0.000	33.298	-0.422	-0.422	0.000	0.000	0.000	0.000
141	A	155	ARG	1	0.827	0.914	34.398	8.889	8.889	0.000	0.000	0.000	0.000
142	A	156	VAL	0	0.022	0.015	29.113	-0.208	-0.208	0.000	0.000	0.000	0.000
143	A	157	MET	0	-0.101	-0.032	29.639	0.417	0.417	0.000	0.000	0.000	0.000
144	A	158	GLU	0	0.014	-0.029	29.150	-0.291	-0.291	0.000	0.000	0.000	0.000
145	A	159	LEU	0	-0.038	-0.010	24.387	-0.191	-0.191	0.000	0.000	0.000	0.000
146	A	160	HIS	1	0.776	0.882	27.489	11.108	11.108	0.000	0.000	0.000	0.000
147	A	161	ASN	0	0.062	0.025	26.629	-0.171	-0.171	0.000	0.000	0.000	0.000
148	A	162	ASP	-1	-0.853	-0.939	27.501	-10.626	-10.626	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.028	0.005	29.339	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	164	THR	0	-0.026	-0.001	31.979	0.196	0.196	0.000	0.000	0.000	0.000
151	A	165	TYR	0	0.007	0.016	34.216	0.173	0.173	0.000	0.000	0.000	0.000
152	A	166	VAL	0	-0.021	-0.009	34.723	0.237	0.237	0.000	0.000	0.000	0.000
153	A	167	GLU	-1	-0.864	-0.943	36.226	-7.916	-7.916	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.918	-0.960	33.771	-9.228	-9.228	0.000	0.000	0.000	0.000
155	A	169	ILE	0	0.001	0.006	28.592	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	170	THR	0	-0.079	-0.031	26.878	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.736	-0.870	24.454	-11.589	-11.589	0.000	0.000	0.000	0.000
158	A	172	TYR	0	-0.058	-0.018	21.357	-0.555	-0.555	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.037	-0.030	22.019	0.700	0.700	0.000	0.000	0.000	0.000
160	A	174	LEU	0	-0.005	0.016	19.881	-0.686	-0.686	0.000	0.000	0.000	0.000
161	A	175	MET	0	-0.056	-0.037	20.471	1.083	1.083	0.000	0.000	0.000	0.000
162	A	176	MET	0	0.018	0.027	19.556	-0.562	-0.562	0.000	0.000	0.000	0.000
163	A	177	LYS	1	0.768	0.874	20.806	14.622	14.622	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.014	-0.017	22.223	-0.350	-0.350	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.745	-0.895	25.048	-10.782	-10.782	0.000	0.000	0.000	0.000
166	A	180	GLU	-1	-0.808	-0.892	23.118	-13.307	-13.307	0.000	0.000	0.000	0.000
167	A	181	GLN	0	0.020	0.012	26.756	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	182	ASN	0	-0.019	-0.035	29.851	0.088	0.088	0.000	0.000	0.000	0.000
169	A	183	MET	0	-0.033	0.003	26.911	0.299	0.299	0.000	0.000	0.000	0.000
170	A	184	GLN	0	-0.015	0.001	27.557	-0.596	-0.596	0.000	0.000	0.000	0.000
171	A	185	GLY	0	0.057	0.022	25.571	0.307	0.307	0.000	0.000	0.000	0.000
172	A	186	GLY	0	0.005	0.000	25.755	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	187	ASN	0	-0.007	-0.006	21.444	-0.138	-0.138	0.000	0.000	0.000	0.000
174	A	188	SER	0	0.007	0.008	20.041	0.681	0.681	0.000	0.000	0.000	0.000
175	A	189	LEU	0	-0.021	-0.004	20.990	-0.597	-0.597	0.000	0.000	0.000	0.000
176	A	190	LEU	0	0.002	-0.018	17.281	0.168	0.168	0.000	0.000	0.000	0.000
177	A	191	LEU	0	0.040	0.025	21.207	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	192	HIS	0	0.018	0.031	17.456	0.852	0.852	0.000	0.000	0.000	0.000
179	A	193	LEU	0	0.004	0.001	20.930	0.355	0.355	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.810	-0.883	20.593	-13.261	-13.261	0.000	0.000	0.000	0.000
181	A	195	ASP	-1	-0.854	-0.901	18.500	-16.970	-16.970	0.000	0.000	0.000	0.000
182	A	196	TRP	0	-0.088	-0.049	21.812	0.326	0.326	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.770	-0.871	25.548	-11.206	-11.206	0.000	0.000	0.000	0.000
184	A	198	HIS	0	-0.016	-0.006	27.863	0.516	0.516	0.000	0.000	0.000	0.000
185	A	199	LEU	0	0.014	0.018	26.214	0.435	0.435	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.889	-0.956	29.786	-10.072	-10.072	0.000	0.000	0.000	0.000
187	A	201	ASN	0	-0.108	-0.053	32.014	0.468	0.468	0.000	0.000	0.000	0.000
188	A	202	TYR	0	0.031	0.015	33.495	0.315	0.315	0.000	0.000	0.000	0.000
189	A	203	PHE	0	0.048	0.022	31.877	0.257	0.257	0.000	0.000	0.000	0.000
190	A	204	ARG	1	0.881	0.940	34.024	8.838	8.838	0.000	0.000	0.000	0.000
191	A	205	HIS	0	0.053	0.041	36.939	0.214	0.214	0.000	0.000	0.000	0.000
192	A	206	PRO	0	0.014	-0.008	39.383	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.017	-0.009	41.022	0.005	0.005	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.017	0.007	35.868	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	209	ARG	1	0.906	0.944	34.583	8.579	8.579	0.000	0.000	0.000	0.000
196	A	210	ARG	1	0.782	0.873	39.222	7.043	7.043	0.000	0.000	0.000	0.000
197	A	211	PRO	0	-0.030	-0.021	40.948	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	212	MET	0	0.001	0.014	40.366	0.169	0.169	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.884	0.938	41.561	6.730	6.730	0.000	0.000	0.000	0.000
200	A	214	PHE	0	0.004	-0.003	36.142	-0.138	-0.138	0.000	0.000	0.000	0.000
201	A	215	ALA	0	0.008	0.010	40.821	0.119	0.119	0.000	0.000	0.000	0.000
202	A	216	ALA	0	-0.014	-0.005	40.082	-0.195	-0.195	0.000	0.000	0.000	0.000
203	A	217	PRO	0	0.027	0.020	37.845	0.147	0.147	0.000	0.000	0.000	0.000
204	A	218	PRO	0	0.025	-0.020	41.013	0.068	0.068	0.000	0.000	0.000	0.000
205	A	219	SER	0	0.017	0.039	42.461	0.231	0.231	0.000	0.000	0.000	0.000
206	A	220	LYS	1	0.924	0.941	43.540	6.944	6.944	0.000	0.000	0.000	0.000
207	A	221	ASN	0	-0.044	-0.024	46.109	0.042	0.042	0.000	0.000	0.000	0.000
208	A	222	VAL	0	0.020	0.028	41.252	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	SER	0	-0.056	-0.035	41.630	-0.231	-0.231	0.000	0.000	0.000	0.000
210	A	224	LYS	1	0.962	0.988	43.661	6.767	6.767	0.000	0.000	0.000	0.000
211	A	225	ASP	-1	-0.825	-0.904	43.448	-7.094	-7.094	0.000	0.000	0.000	0.000
212	A	226	VAL	0	-0.008	0.016	38.774	0.115	0.115	0.000	0.000	0.000	0.000
213	A	227	PHE	0	-0.022	-0.026	41.986	0.045	0.045	0.000	0.000	0.000	0.000
214	A	228	HIS	1	0.830	0.908	35.726	8.557	8.557	0.000	0.000	0.000	0.000
215	A	229	PRO	0	0.018	0.021	36.563	0.074	0.074	0.000	0.000	0.000	0.000
216	A	230	VAL	0	0.017	0.029	34.493	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	231	PHE	0	0.000	-0.019	30.556	-0.329	-0.329	0.000	0.000	0.000	0.000
218	A	232	ASP	-1	-0.879	-0.934	31.769	-8.880	-8.880	0.000	0.000	0.000	0.000
219	A	233	VAL	0	-0.058	-0.035	30.120	-0.214	-0.214	0.000	0.000	0.000	0.000
220	A	234	ASP	-1	-0.743	-0.851	24.788	-12.200	-12.200	0.000	0.000	0.000	0.000
221	A	235	GLN	0	0.006	-0.020	27.409	0.476	0.476	0.000	0.000	0.000	0.000
222	A	236	GLN	0	-0.052	-0.017	23.756	-0.314	-0.314	0.000	0.000	0.000	0.000
223	A	237	GLY	0	0.006	0.006	28.123	0.075	0.075	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.827	0.904	22.633	12.979	12.979	0.000	0.000	0.000	0.000
225	A	239	PRO	0	0.026	0.015	27.189	0.019	0.019	0.000	0.000	0.000	0.000
226	A	240	VAL	0	0.007	0.012	25.867	-0.622	-0.622	0.000	0.000	0.000	0.000
227	A	241	MET	0	-0.021	-0.003	28.005	0.324	0.324	0.000	0.000	0.000	0.000
228	A	242	ARG	1	0.822	0.918	29.372	9.118	9.118	0.000	0.000	0.000	0.000
229	A	243	TYR	0	0.076	0.026	31.121	0.460	0.460	0.000	0.000	0.000	0.000
230	A	244	ILE	0	-0.028	-0.028	31.414	-0.361	-0.361	0.000	0.000	0.000	0.000
231	A	245	ASP	-1	-0.739	-0.833	33.712	-8.881	-8.881	0.000	0.000	0.000	0.000
232	A	246	GLN	0	-0.069	-0.045	34.609	0.310	0.310	0.000	0.000	0.000	0.000
233	A	247	PHE	0	0.005	-0.001	35.133	0.089	0.089	0.000	0.000	0.000	0.000
234	A	248	VAL	0	0.027	0.037	37.807	0.087	0.087	0.000	0.000	0.000	0.000
235	A	249	GLN	0	-0.060	-0.043	39.657	0.028	0.028	0.000	0.000	0.000	0.000
236	A	250	PRO	0	0.018	0.019	42.271	0.087	0.087	0.000	0.000	0.000	0.000
237	A	251	LYS	1	0.806	0.888	44.705	6.789	6.789	0.000	0.000	0.000	0.000
238	A	252	ASP	-1	-0.853	-0.934	47.741	-6.416	-6.416	0.000	0.000	0.000	0.000
239	A	253	PHE	0	0.037	-0.001	47.604	-0.141	-0.141	0.000	0.000	0.000	0.000
240	A	254	GLU	-1	-0.846	-0.884	46.439	-6.827	-6.827	0.000	0.000	0.000	0.000
241	A	255	GLU	-1	-0.769	-0.879	43.733	-7.144	-7.144	0.000	0.000	0.000	0.000
242	A	256	GLY	0	0.007	-0.007	42.850	-0.182	-0.182	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.012	0.011	43.282	-0.125	-0.125	0.000	0.000	0.000	0.000
244	A	258	TRP	0	0.070	0.045	36.814	-0.219	-0.219	0.000	0.000	0.000	0.000
245	A	259	LEU	0	-0.002	-0.019	38.078	-0.252	-0.252	0.000	0.000	0.000	0.000
246	A	260	SER	0	-0.065	-0.034	38.027	-0.179	-0.179	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.882	-0.949	38.169	-7.756	-7.756	0.000	0.000	0.000	0.000
248	A	262	LEU	0	-0.029	-0.014	33.374	-0.272	-0.272	0.000	0.000	0.000	0.000
249	A	263	SER	0	-0.012	-0.010	33.842	-0.358	-0.358	0.000	0.000	0.000	0.000
250	A	264	ASP	-1	-0.900	-0.943	33.514	-8.689	-8.689	0.000	0.000	0.000	0.000
251	A	265	ALA	0	-0.050	-0.008	33.177	-0.280	-0.280	0.000	0.000	0.000	0.000
252	A	266	ILE	0	-0.016	0.006	28.548	-0.399	-0.399	0.000	0.000	0.000	0.000
253	A	267	GLU	-1	-0.791	-0.920	28.913	-10.914	-10.914	0.000	0.000	0.000	0.000
254	A	268	THR	0	-0.101	-0.064	30.034	-0.142	-0.142	0.000	0.000	0.000	0.000
255	A	269	SER	0	-0.079	-0.043	26.286	-0.235	-0.235	0.000	0.000	0.000	0.000
256	A	270	LYS	1	0.913	0.920	25.390	10.547	10.547	0.000	0.000	0.000	0.000
257	A	271	GLY	0	0.013	0.024	21.985	-0.480	-0.480	0.000	0.000	0.000	0.000
258	A	272	ILE	0	-0.080	-0.026	21.174	-0.622	-0.622	0.000	0.000	0.000	0.000
259	A	273	LEU	0	-0.011	0.004	15.792	-0.440	-0.440	0.000	0.000	0.000	0.000
260	A	274	SER	0	0.026	0.007	19.688	0.420	0.420	0.000	0.000	0.000	0.000
261	A	275	VAL	0	0.013	-0.005	15.625	-0.616	-0.616	0.000	0.000	0.000	0.000
262	A	276	PRO	0	-0.006	0.003	16.964	0.737	0.737	0.000	0.000	0.000	0.000
263	A	277	VAL	0	-0.006	0.002	16.868	-1.048	-1.048	0.000	0.000	0.000	0.000
264	A	278	PRO	0	0.011	0.005	16.370	0.954	0.954	0.000	0.000	0.000	0.000
265	A	279	VAL	0	0.033	0.010	19.017	-0.230	-0.230	0.000	0.000	0.000	0.000
266	A	280	GLY	0	0.026	0.029	19.206	-0.569	-0.569	0.000	0.000	0.000	0.000
267	A	281	LYS	1	0.872	0.949	11.356	24.041	24.041	0.000	0.000	0.000	0.000
268	A	282	PHE	0	-0.001	-0.034	15.980	1.275	1.275	0.000	0.000	0.000	0.000
269	A	283	LEU	0	0.012	0.024	15.216	-1.136	-1.136	0.000	0.000	0.000	0.000
270	A	284	LEU	0	-0.019	-0.011	16.011	1.121	1.121	0.000	0.000	0.000	0.000
271	A	285	ILE	0	0.007	0.002	16.234	-0.988	-0.988	0.000	0.000	0.000	0.000
272	A	286	ASN	0	0.045	0.014	18.604	1.384	1.384	0.000	0.000	0.000	0.000
273	A	287	ASN	0	-0.013	-0.025	20.691	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	288	LEU	0	0.024	0.036	23.992	0.496	0.496	0.000	0.000	0.000	0.000
275	A	289	PHE	0	0.013	-0.013	18.409	0.513	0.513	0.000	0.000	0.000	0.000
276	A	290	TRP	0	-0.039	-0.015	15.541	-0.200	-0.200	0.000	0.000	0.000	0.000
277	A	291	LEU	0	-0.025	0.001	21.891	0.377	0.377	0.000	0.000	0.000	0.000
278	A	292	HIS	1	0.855	0.911	22.634	11.579	11.579	0.000	0.000	0.000	0.000
279	A	293	GLY	0	0.041	0.021	24.233	0.590	0.590	0.000	0.000	0.000	0.000
280	A	294	ARG	1	0.765	0.879	24.857	9.953	9.953	0.000	0.000	0.000	0.000
281	A	295	ASP	-1	-0.771	-0.875	25.410	-11.215	-11.215	0.000	0.000	0.000	0.000
282	A	296	ARG	1	0.888	0.955	27.367	9.880	9.880	0.000	0.000	0.000	0.000
283	A	297	PHE	0	0.009	-0.007	28.938	-0.387	-0.387	0.000	0.000	0.000	0.000
284	A	298	THR	0	-0.009	-0.008	30.709	0.270	0.270	0.000	0.000	0.000	0.000
285	A	299	PRO	0	-0.029	-0.011	33.364	-0.109	-0.109	0.000	0.000	0.000	0.000
286	A	300	HIS	0	0.050	0.018	34.740	0.006	0.006	0.000	0.000	0.000	0.000
287	A	301	PRO	0	-0.018	-0.002	36.626	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	302	ASP	-1	-0.883	-0.950	36.500	-8.205	-8.205	0.000	0.000	0.000	0.000
289	A	303	LEU	0	-0.049	-0.002	31.040	-0.307	-0.307	0.000	0.000	0.000	0.000
290	A	304	ARG	1	0.845	0.912	31.426	10.043	10.043	0.000	0.000	0.000	0.000
291	A	305	ARG	1	0.771	0.886	25.055	11.776	11.776	0.000	0.000	0.000	0.000
292	A	306	GLU	-1	-0.843	-0.902	28.012	-9.939	-9.939	0.000	0.000	0.000	0.000
293	A	307	LEU	0	0.013	0.001	24.756	-0.528	-0.528	0.000	0.000	0.000	0.000
294	A	308	MET	0	-0.033	-0.009	23.602	0.607	0.607	0.000	0.000	0.000	0.000
295	A	309	ARG	1	0.826	0.894	24.509	9.595	9.595	0.000	0.000	0.000	0.000
296	A	310	GLN	0	0.060	0.020	24.344	0.392	0.392	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.843	0.898	24.859	10.176	10.176	0.000	0.000	0.000	0.000
298	A	312	GLY	0	0.036	0.020	26.167	0.402	0.402	0.000	0.000	0.000	0.000
299	A	313	TYR	0	0.029	0.039	26.609	-0.092	-0.092	0.000	0.000	0.000	0.000
300	A	314	PHE	0	0.021	-0.025	20.605	-0.262	-0.262	0.000	0.000	0.000	0.000
301	A	315	ALA	0	-0.049	-0.031	24.749	0.534	0.534	0.000	0.000	0.000	0.000
302	A	316	TYR	0	0.001	0.006	23.120	-0.414	-0.414	0.000	0.000	0.000	0.000
303	A	317	ALA	0	0.016	0.016	25.081	0.434	0.434	0.000	0.000	0.000	0.000
304	A	318	SER	0	0.017	-0.006	24.833	-0.425	-0.425	0.000	0.000	0.000	0.000
305	A	319	ASN	0	-0.015	-0.002	26.684	0.483	0.483	0.000	0.000	0.000	0.000
306	A	320	HIS	0	-0.050	-0.021	28.935	0.135	0.135	0.000	0.000	0.000	0.000
307	A	321	TYR	0	0.016	0.003	31.349	0.104	0.104	0.000	0.000	0.000	0.000
308	A	322	GLN	0	0.018	0.021	35.168	-0.279	-0.279	0.000	0.000	0.000	0.000
309	A	323	THR	0	-0.050	-0.037	37.674	0.097	0.097	0.000	0.000	0.000	0.000
310	A	324	HIS	0	-0.037	-0.024	41.520	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	325	GLN	-1	-0.907	-0.936	42.312	-7.496	-7.496	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)