FMO DATABASE

FMODB ID: 976K2

Calculation Name: 7PP7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: fe (iii) ion

Ligand 3-letter code: FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7PP7

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-05

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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5138151.4213
FMO2-HF: Nuclear repulsion	5005906.297888
FMO2-HF: Total energy	-132245.123412
FMO2-MP2: Total energy	-132625.155793

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:30:GLU)

Summations of interaction energy for fragment #1(A:30:GLU)

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.
7.794	14.274	0.757	-2.464	-4.774	-0.01

Interaction energy analysis for fragmet #1(A:30:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.047

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	32	ALA	0	0.048	0.032	3.711	2.477	4.371	-0.003	-0.750	-1.141	-0.001
4	A	33	GLU	-1	-0.881	-0.942	2.584	-18.724	-16.405	0.341	-0.969	-1.692	-0.010
5	A	34	ILE	0	-0.033	0.006	2.549	3.431	4.839	0.415	-0.547	-1.276	0.000
6	A	35	PHE	0	0.050	0.006	5.358	1.610	1.737	-0.001	-0.005	-0.121	0.000
152	A	181	TYR	0	-0.022	-0.046	4.618	-2.483	-2.390	-0.001	-0.007	-0.085	0.000
213	A	242	ASP	-1	-0.760	-0.862	4.001	30.487	31.141	0.007	-0.186	-0.475	0.001
214	A	243	PRO	0	0.059	0.043	5.339	-2.347	-2.362	-0.001	0.000	0.016	0.000
7	A	36	ASN	0	-0.006	0.010	7.659	2.320	2.320	0.000	0.000	0.000	0.000
8	A	37	SER	0	-0.030	-0.031	7.300	1.994	1.994	0.000	0.000	0.000	0.000
9	A	38	MET	0	-0.032	-0.007	9.267	1.130	1.130	0.000	0.000	0.000	0.000
10	A	39	HIS	0	0.006	0.009	11.381	0.110	0.110	0.000	0.000	0.000	0.000
11	A	40	GLY	0	0.080	0.038	14.147	0.258	0.258	0.000	0.000	0.000	0.000
12	A	41	TRP	0	0.066	0.028	14.098	0.290	0.290	0.000	0.000	0.000	0.000
13	A	42	VAL	0	0.003	-0.013	14.057	0.256	0.256	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.945	-0.982	16.757	-1.109	-1.109	0.000	0.000	0.000	0.000
15	A	44	ASP	-1	-0.913	-0.953	19.488	-0.243	-0.243	0.000	0.000	0.000	0.000
16	A	45	THR	0	-0.105	-0.060	18.441	0.183	0.183	0.000	0.000	0.000	0.000
17	A	46	ILE	0	-0.070	-0.034	16.946	0.126	0.126	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.008	0.006	20.210	0.021	0.021	0.000	0.000	0.000	0.000
19	A	48	PRO	0	-0.012	-0.004	22.756	0.020	0.020	0.000	0.000	0.000	0.000
20	A	49	PHE	0	-0.043	-0.010	22.366	0.109	0.109	0.000	0.000	0.000	0.000
21	A	50	LEU	0	-0.028	-0.001	23.991	0.019	0.019	0.000	0.000	0.000	0.000
22	A	51	LYS	1	0.877	0.950	27.091	0.083	0.083	0.000	0.000	0.000	0.000
23	A	52	PRO	0	0.020	0.014	30.932	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	53	VAL	0	0.026	0.011	32.767	0.032	0.032	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.913	-0.960	34.915	-0.263	-0.263	0.000	0.000	0.000	0.000
26	A	55	GLU	-1	-0.946	-0.972	35.415	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	56	SER	0	-0.101	-0.060	34.241	0.039	0.039	0.000	0.000	0.000	0.000
28	A	57	TRP	0	-0.019	0.003	34.904	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	58	GLN	0	0.041	0.003	36.547	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	59	PRO	0	0.022	0.006	38.613	0.025	0.025	0.000	0.000	0.000	0.000
31	A	60	THR	0	0.000	-0.013	41.482	0.016	0.016	0.000	0.000	0.000	0.000
32	A	61	ASP	-1	-0.818	-0.880	42.104	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	62	PHE	0	-0.103	-0.074	39.866	0.026	0.026	0.000	0.000	0.000	0.000
34	A	63	LEU	0	0.006	-0.003	44.387	0.013	0.013	0.000	0.000	0.000	0.000
35	A	64	PRO	0	-0.058	-0.025	47.648	0.001	0.001	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.776	-0.867	50.793	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	66	SER	0	-0.035	-0.034	50.714	0.004	0.004	0.000	0.000	0.000	0.000
38	A	67	THR	0	-0.101	-0.071	51.866	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	68	SER	0	-0.010	0.014	54.653	0.004	0.004	0.000	0.000	0.000	0.000
40	A	69	ASP	-1	-0.893	-0.955	57.184	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	70	GLY	0	0.006	0.004	59.163	0.004	0.004	0.000	0.000	0.000	0.000
42	A	71	PHE	0	-0.037	-0.004	52.103	0.006	0.006	0.000	0.000	0.000	0.000
43	A	72	HIS	0	0.030	-0.011	56.223	0.010	0.010	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.939	-0.954	58.526	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	74	GLN	0	0.050	0.017	53.681	0.007	0.007	0.000	0.000	0.000	0.000
46	A	75	VAL	0	0.000	-0.001	53.103	0.008	0.008	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.885	-0.929	54.875	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.894	-0.963	56.116	0.017	0.017	0.000	0.000	0.000	0.000
49	A	78	LEU	0	-0.090	-0.030	48.944	0.011	0.011	0.000	0.000	0.000	0.000
50	A	79	ARG	1	0.896	0.954	52.940	0.046	0.046	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.851	0.922	54.950	0.005	0.005	0.000	0.000	0.000	0.000
52	A	81	ARG	1	0.872	0.944	50.126	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	82	THR	0	-0.024	-0.039	49.409	0.010	0.010	0.000	0.000	0.000	0.000
54	A	83	ALA	0	0.001	0.011	52.028	0.004	0.004	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.926	-0.953	53.919	0.081	0.081	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.058	-0.017	47.840	0.016	0.016	0.000	0.000	0.000	0.000
57	A	86	PRO	0	-0.018	-0.022	49.397	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.773	-0.856	48.918	0.089	0.089	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.761	-0.854	46.154	0.193	0.193	0.000	0.000	0.000	0.000
60	A	89	TYR	0	-0.027	-0.025	43.409	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	90	LEU	0	0.020	0.009	44.128	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	91	VAL	0	-0.021	-0.005	42.538	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	92	ALA	0	0.019	0.004	40.312	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	93	LEU	0	-0.001	0.007	39.324	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	94	VAL	0	0.010	0.005	40.036	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.010	0.005	37.890	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	96	ALA	0	0.001	0.004	35.372	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	97	MET	0	-0.041	-0.001	35.288	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	98	VAL	0	-0.023	-0.029	35.374	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	99	THR	0	-0.006	-0.008	30.609	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.792	-0.898	31.552	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.855	-0.935	32.371	-0.237	-0.237	0.000	0.000	0.000	0.000
73	A	102	ALA	0	-0.034	-0.004	30.779	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	103	LEU	0	0.033	0.036	27.092	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	104	PRO	0	-0.034	-0.029	27.167	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	105	THR	0	-0.085	-0.042	26.003	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	106	TYR	-1	-0.838	-0.931	23.957	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	107	GLN	0	0.049	0.010	22.340	0.015	0.015	0.000	0.000	0.000	0.000
79	A	108	THR	0	-0.064	-0.025	21.156	-0.245	-0.245	0.000	0.000	0.000	0.000
80	A	109	MET	0	-0.029	-0.009	17.755	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.036	-0.009	16.564	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	111	ASN	0	-0.056	-0.026	17.258	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.040	-0.023	13.048	-0.239	-0.239	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.079	-0.040	14.799	0.422	0.422	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.861	-0.915	11.817	-5.602	-5.602	0.000	0.000	0.000	0.000
86	A	115	VAL	0	-0.073	-0.047	15.236	0.483	0.483	0.000	0.000	0.000	0.000
87	A	116	ILE	0	0.002	0.012	14.886	-0.470	-0.470	0.000	0.000	0.000	0.000
88	A	117	TYR	0	-0.016	-0.021	16.803	0.453	0.453	0.000	0.000	0.000	0.000
89	A	118	ASP	-1	-0.820	-0.884	17.964	-2.113	-2.113	0.000	0.000	0.000	0.000
90	A	119	GLU	-1	-0.981	-0.988	20.538	-1.217	-1.217	0.000	0.000	0.000	0.000
91	A	120	SER	0	-0.105	-0.067	22.964	0.154	0.154	0.000	0.000	0.000	0.000
92	A	121	GLY	0	-0.022	-0.007	23.906	0.107	0.107	0.000	0.000	0.000	0.000
93	A	122	ALA	0	-0.019	-0.020	21.350	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	123	SER	0	0.031	0.018	19.864	0.142	0.142	0.000	0.000	0.000	0.000
95	A	124	PRO	0	-0.044	-0.020	19.514	-0.247	-0.247	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.052	0.034	13.730	0.134	0.134	0.000	0.000	0.000	0.000
97	A	126	PRO	0	0.068	0.026	16.134	0.154	0.154	0.000	0.000	0.000	0.000
98	A	127	TRP	0	0.018	-0.005	10.850	0.509	0.509	0.000	0.000	0.000	0.000
99	A	128	ALA	0	0.022	0.016	16.767	0.228	0.228	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.068	-0.025	19.067	0.174	0.174	0.000	0.000	0.000	0.000
101	A	130	TRP	0	0.024	0.000	19.174	0.175	0.175	0.000	0.000	0.000	0.000
102	A	131	THR	0	0.013	0.001	18.882	0.164	0.164	0.000	0.000	0.000	0.000
103	A	132	ARG	1	0.944	0.982	20.998	1.616	1.616	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.011	0.013	24.602	0.083	0.083	0.000	0.000	0.000	0.000
105	A	134	TRP	0	0.012	-0.003	23.271	0.019	0.019	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.007	-0.020	24.722	0.059	0.059	0.000	0.000	0.000	0.000
107	A	136	ALA	0	-0.037	-0.020	27.075	0.045	0.045	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.763	-0.843	28.770	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.776	-0.900	27.110	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	139	ASN	0	-0.048	-0.017	30.237	0.015	0.015	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.714	0.846	32.812	0.178	0.178	0.000	0.000	0.000	0.000
112	A	141	HIS	1	0.791	0.893	30.135	0.077	0.077	0.000	0.000	0.000	0.000
113	A	142	GLY	0	0.049	0.031	34.732	0.028	0.028	0.000	0.000	0.000	0.000
114	A	143	ASP	-1	-0.757	-0.873	36.387	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	144	ILE	0	-0.023	-0.007	38.367	0.014	0.014	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.013	0.002	38.526	0.013	0.013	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.030	-0.028	40.400	0.022	0.022	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.844	0.898	42.144	0.200	0.200	0.000	0.000	0.000	0.000
119	A	148	TYR	0	-0.028	-0.047	44.263	0.006	0.006	0.000	0.000	0.000	0.000
120	A	149	LEU	0	0.001	0.004	42.640	0.012	0.012	0.000	0.000	0.000	0.000
121	A	150	TYR	0	0.011	0.016	46.278	0.005	0.005	0.000	0.000	0.000	0.000
122	A	151	LEU	0	-0.023	-0.006	48.216	0.004	0.004	0.000	0.000	0.000	0.000
123	A	152	SER	0	-0.019	-0.021	49.165	0.009	0.009	0.000	0.000	0.000	0.000
124	A	153	GLY	0	-0.026	-0.008	50.880	0.005	0.005	0.000	0.000	0.000	0.000
125	A	154	ARG	1	0.831	0.903	49.945	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	155	VAL	0	0.000	-0.004	45.937	0.013	0.013	0.000	0.000	0.000	0.000
127	A	156	ASP	-1	-0.830	-0.910	48.886	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	157	MET	0	0.024	0.005	43.742	0.006	0.006	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.969	1.010	45.124	0.135	0.135	0.000	0.000	0.000	0.000
130	A	159	GLN	0	-0.073	-0.056	45.528	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	160	ILE	0	0.018	0.024	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.893	-0.948	40.758	-0.173	-0.173	0.000	0.000	0.000	0.000
133	A	162	LYS	1	0.896	0.951	40.193	0.095	0.095	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.039	-0.029	38.137	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	164	ILE	0	0.056	0.027	35.545	0.000	0.000	0.000	0.000	0.000	0.000
136	A	165	GLN	0	-0.026	-0.004	35.398	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	166	TYR	0	-0.065	-0.045	35.544	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	167	LEU	0	-0.001	0.028	31.273	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	168	ILE	0	0.041	0.020	30.676	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.046	-0.022	30.353	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	170	SER	0	-0.097	-0.064	30.928	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	171	GLY	0	-0.060	-0.019	26.841	0.003	0.003	0.000	0.000	0.000	0.000
143	A	172	MET	0	0.091	0.072	21.722	0.011	0.011	0.000	0.000	0.000	0.000
144	A	173	ASP	-1	-0.835	-0.939	20.276	0.174	0.174	0.000	0.000	0.000	0.000
145	A	174	PRO	0	-0.032	-0.008	23.367	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	175	GLY	0	-0.007	0.004	19.902	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	ALA	0	-0.013	-0.014	18.103	0.056	0.056	0.000	0.000	0.000	0.000
148	A	177	ASP	-1	-0.865	-0.949	12.587	0.142	0.142	0.000	0.000	0.000	0.000
149	A	178	ASN	0	-0.018	-0.018	11.413	-0.493	-0.493	0.000	0.000	0.000	0.000
150	A	179	ASN	0	-0.023	-0.015	9.136	-0.499	-0.499	0.000	0.000	0.000	0.000
151	A	180	PRO	0	0.052	0.026	8.166	0.763	0.763	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.054	-0.014	11.019	0.253	0.253	0.000	0.000	0.000	0.000
154	A	183	ALA	0	0.092	0.045	14.342	0.107	0.107	0.000	0.000	0.000	0.000
155	A	184	TYR	0	0.053	0.026	13.353	0.125	0.125	0.000	0.000	0.000	0.000
156	A	185	ILE	0	-0.002	-0.005	12.586	0.126	0.126	0.000	0.000	0.000	0.000
157	A	186	TYR	0	-0.008	-0.018	16.265	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	187	THR	0	0.027	0.001	18.950	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	188	SER	0	0.005	-0.006	17.939	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	189	TYR	0	-0.034	-0.033	19.150	0.074	0.074	0.000	0.000	0.000	0.000
161	A	190	GLN	0	0.001	0.004	22.885	0.016	0.016	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.736	-0.883	23.397	0.093	0.093	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.848	0.911	25.197	-0.836	-0.836	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.017	0.008	27.099	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	194	THR	0	-0.007	0.014	27.985	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	195	ALA	0	0.020	0.004	29.475	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	196	ILE	0	-0.038	-0.007	30.654	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	197	SER	0	-0.004	-0.010	32.830	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	198	HIS	0	-0.017	-0.019	32.879	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	199	GLY	0	0.041	0.021	35.480	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.052	-0.027	37.191	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	201	LEU	0	0.040	0.022	37.987	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	202	GLY	0	0.042	0.033	40.014	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	203	ARG	1	0.899	0.945	40.611	-0.326	-0.326	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.016	-0.015	42.996	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	205	ALA	0	0.015	0.021	44.570	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.952	0.969	45.818	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	207	GLN	0	-0.074	-0.035	47.337	0.005	0.005	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.919	0.958	49.201	-0.159	-0.159	0.000	0.000	0.000	0.000
180	A	209	GLY	0	0.037	0.029	50.917	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	210	GLU	-1	-0.696	-0.814	48.214	0.033	0.033	0.000	0.000	0.000	0.000
182	A	211	MET	0	-0.041	-0.043	47.692	0.009	0.009	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.843	0.946	46.500	0.006	0.006	0.000	0.000	0.000	0.000
184	A	213	LEU	0	0.048	0.018	43.468	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	214	ALA	0	-0.021	-0.014	43.188	0.009	0.009	0.000	0.000	0.000	0.000
186	A	215	GLN	0	0.006	0.020	42.177	0.005	0.005	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.013	0.035	40.249	0.001	0.001	0.000	0.000	0.000	0.000
188	A	217	CYS	0	-0.015	-0.003	38.485	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	GLY	0	0.016	0.003	37.298	0.021	0.021	0.000	0.000	0.000	0.000
190	A	219	THR	0	-0.063	-0.060	36.984	0.017	0.017	0.000	0.000	0.000	0.000
191	A	220	ILE	0	0.024	0.025	33.545	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	221	SER	0	-0.053	-0.032	33.020	0.016	0.016	0.000	0.000	0.000	0.000
193	A	222	ALA	0	-0.040	-0.028	32.228	0.041	0.041	0.000	0.000	0.000	0.000
194	A	223	ASP	-1	-0.789	-0.874	30.475	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.775	-0.885	28.247	0.122	0.122	0.000	0.000	0.000	0.000
196	A	225	LYS	1	0.928	0.965	27.229	-0.356	-0.356	0.000	0.000	0.000	0.000
197	A	226	ARG	1	0.678	0.804	27.297	0.102	0.102	0.000	0.000	0.000	0.000
198	A	227	HIS	1	0.833	0.912	24.114	0.015	0.015	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.818	-0.889	22.677	0.822	0.822	0.000	0.000	0.000	0.000
200	A	229	ALA	0	-0.069	-0.022	22.336	0.151	0.151	0.000	0.000	0.000	0.000
201	A	230	ALA	0	0.028	0.026	20.861	0.108	0.108	0.000	0.000	0.000	0.000
202	A	231	TYR	0	0.028	0.002	17.798	0.085	0.085	0.000	0.000	0.000	0.000
203	A	232	SER	0	0.002	-0.019	17.357	0.255	0.255	0.000	0.000	0.000	0.000
204	A	233	LYS	1	0.960	0.990	17.554	-0.529	-0.529	0.000	0.000	0.000	0.000
205	A	234	ILE	0	-0.009	0.008	13.122	0.238	0.238	0.000	0.000	0.000	0.000
206	A	235	VAL	0	-0.003	0.003	12.935	0.426	0.426	0.000	0.000	0.000	0.000
207	A	236	GLU	-1	-0.949	-0.982	13.131	2.444	2.444	0.000	0.000	0.000	0.000
208	A	237	LYS	1	0.817	0.909	11.420	-1.583	-1.583	0.000	0.000	0.000	0.000
209	A	238	LEU	0	-0.012	-0.007	7.838	0.592	0.592	0.000	0.000	0.000	0.000
210	A	239	PHE	0	-0.011	-0.027	8.485	2.174	2.174	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.879	-0.918	10.258	3.581	3.581	0.000	0.000	0.000	0.000
212	A	241	LEU	0	-0.033	-0.012	6.928	0.324	0.324	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.723	-0.838	5.960	7.636	7.636	0.000	0.000	0.000	0.000
216	A	245	GLY	0	-0.032	-0.030	5.864	-2.713	-2.713	0.000	0.000	0.000	0.000
217	A	246	THR	0	-0.014	-0.025	6.822	-3.683	-3.683	0.000	0.000	0.000	0.000
218	A	247	MET	0	-0.018	0.025	9.632	-1.750	-1.750	0.000	0.000	0.000	0.000
219	A	248	LEU	0	-0.034	-0.029	8.181	-1.355	-1.355	0.000	0.000	0.000	0.000
220	A	249	ALA	0	-0.011	0.004	10.304	-1.138	-1.138	0.000	0.000	0.000	0.000
221	A	250	LEU	0	0.031	0.018	12.031	-0.863	-0.863	0.000	0.000	0.000	0.000
222	A	251	ALA	0	-0.003	-0.004	14.690	-0.558	-0.558	0.000	0.000	0.000	0.000
223	A	252	TYR	0	0.011	-0.006	14.635	-0.494	-0.494	0.000	0.000	0.000	0.000
224	A	253	MET	0	0.005	0.006	15.779	-0.452	-0.452	0.000	0.000	0.000	0.000
225	A	254	MET	0	-0.024	-0.006	18.107	-0.290	-0.290	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.813	0.933	19.590	-1.948	-1.948	0.000	0.000	0.000	0.000
227	A	256	MET	0	-0.063	-0.027	19.206	-0.132	-0.132	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.847	0.918	17.642	-0.424	-0.424	0.000	0.000	0.000	0.000
229	A	258	ILE	0	-0.012	0.012	19.903	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	259	VAL	0	0.012	0.015	23.597	0.088	0.088	0.000	0.000	0.000	0.000
231	A	260	MET	0	-0.026	0.040	26.793	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	261	PRO	0	-0.019	-0.026	30.070	0.003	0.003	0.000	0.000	0.000	0.000
233	A	262	ALA	0	0.006	-0.010	32.706	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	263	ARG	1	0.753	0.844	28.217	-0.469	-0.469	0.000	0.000	0.000	0.000
235	A	264	LEU	0	0.003	0.022	28.889	0.031	0.031	0.000	0.000	0.000	0.000
236	A	265	MET	0	0.081	0.079	28.578	0.024	0.024	0.000	0.000	0.000	0.000
237	A	266	HIS	0	-0.110	-0.060	24.737	0.068	0.068	0.000	0.000	0.000	0.000
238	A	267	ASP	-1	-0.741	-0.860	25.222	0.054	0.054	0.000	0.000	0.000	0.000
239	A	268	GLY	0	-0.021	0.002	26.328	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	269	LYS	1	0.763	0.873	26.983	0.030	0.030	0.000	0.000	0.000	0.000
241	A	270	ASP	-1	-0.771	-0.889	30.557	0.356	0.356	0.000	0.000	0.000	0.000
242	A	271	PRO	0	0.019	0.014	33.744	0.009	0.009	0.000	0.000	0.000	0.000
243	A	272	ASP	-1	-0.808	-0.901	37.155	0.127	0.127	0.000	0.000	0.000	0.000
244	A	273	MET	0	-0.026	-0.013	37.257	0.009	0.009	0.000	0.000	0.000	0.000
245	A	274	PHE	0	0.039	0.002	32.939	0.011	0.011	0.000	0.000	0.000	0.000
246	A	275	GLN	0	-0.073	-0.043	35.990	0.012	0.012	0.000	0.000	0.000	0.000
247	A	276	HIS	1	0.838	0.929	37.813	-0.142	-0.142	0.000	0.000	0.000	0.000
248	A	277	PHE	0	0.068	0.035	37.035	0.011	0.011	0.000	0.000	0.000	0.000
249	A	278	SER	0	-0.013	0.028	35.243	0.021	0.021	0.000	0.000	0.000	0.000
250	A	279	ALA	0	0.030	0.009	37.333	0.021	0.021	0.000	0.000	0.000	0.000
251	A	280	VAL	0	-0.001	-0.010	40.469	0.008	0.008	0.000	0.000	0.000	0.000
252	A	281	SER	0	-0.037	-0.029	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	282	GLN	0	-0.004	-0.001	38.050	0.049	0.049	0.000	0.000	0.000	0.000
254	A	283	ARG	1	0.796	0.864	39.743	-0.218	-0.218	0.000	0.000	0.000	0.000
255	A	284	LEU	0	-0.053	-0.020	42.325	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	285	GLY	0	-0.034	-0.013	40.488	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	286	ILE	0	-0.104	-0.048	37.142	0.004	0.004	0.000	0.000	0.000	0.000
258	A	287	TYR	0	0.052	0.008	29.159	0.015	0.015	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.060	-0.046	35.625	0.004	0.004	0.000	0.000	0.000	0.000
260	A	289	ALA	0	0.022	-0.018	33.499	0.040	0.040	0.000	0.000	0.000	0.000
261	A	290	LYS	1	0.861	0.922	32.817	-0.622	-0.622	0.000	0.000	0.000	0.000
262	A	291	GLU	-1	-0.791	-0.870	32.548	0.571	0.571	0.000	0.000	0.000	0.000
263	A	292	TYR	0	-0.027	-0.035	25.412	0.066	0.066	0.000	0.000	0.000	0.000
264	A	293	THR	0	-0.007	-0.010	28.038	0.120	0.120	0.000	0.000	0.000	0.000
265	A	294	ASP	-1	-0.801	-0.882	28.352	0.867	0.867	0.000	0.000	0.000	0.000
266	A	295	ILE	0	-0.051	-0.015	25.109	0.061	0.061	0.000	0.000	0.000	0.000
267	A	296	LEU	0	0.005	0.004	22.267	0.113	0.113	0.000	0.000	0.000	0.000
268	A	297	GLU	-1	-0.846	-0.921	23.628	1.273	1.273	0.000	0.000	0.000	0.000
269	A	298	HIS	0	-0.033	-0.023	24.549	0.056	0.056	0.000	0.000	0.000	0.000
270	A	299	MET	0	-0.016	0.009	20.450	0.072	0.072	0.000	0.000	0.000	0.000
271	A	300	ILE	0	-0.009	-0.004	20.045	0.232	0.232	0.000	0.000	0.000	0.000
272	A	301	ALA	0	-0.035	-0.019	20.402	0.183	0.183	0.000	0.000	0.000	0.000
273	A	302	ARG	1	0.837	0.930	20.145	-1.267	-1.267	0.000	0.000	0.000	0.000
274	A	303	TRP	0	0.011	-0.020	15.756	0.079	0.079	0.000	0.000	0.000	0.000
275	A	304	GLY	0	0.013	0.030	16.334	0.377	0.377	0.000	0.000	0.000	0.000
276	A	305	VAL	0	0.029	0.010	16.055	0.269	0.269	0.000	0.000	0.000	0.000
277	A	306	ASP	-1	-0.828	-0.923	17.410	2.447	2.447	0.000	0.000	0.000	0.000
278	A	307	LYS	1	0.797	0.882	18.629	-2.216	-2.216	0.000	0.000	0.000	0.000
279	A	308	LEU	0	0.001	0.030	12.440	0.159	0.159	0.000	0.000	0.000	0.000
280	A	309	THR	0	-0.011	-0.015	14.015	-0.183	-0.183	0.000	0.000	0.000	0.000
281	A	310	GLY	0	-0.014	-0.013	11.980	0.612	0.612	0.000	0.000	0.000	0.000
282	A	311	LEU	0	-0.020	0.018	10.184	0.710	0.710	0.000	0.000	0.000	0.000
283	A	312	SER	0	-0.037	-0.055	10.690	-1.649	-1.649	0.000	0.000	0.000	0.000
284	A	313	GLY	0	-0.016	-0.014	12.626	-0.610	-0.610	0.000	0.000	0.000	0.000
285	A	314	GLU	-1	-0.895	-0.952	11.654	4.035	4.035	0.000	0.000	0.000	0.000
286	A	315	GLY	0	0.057	0.032	11.944	-0.368	-0.368	0.000	0.000	0.000	0.000
287	A	316	ARG	1	0.920	0.952	12.646	-4.716	-4.716	0.000	0.000	0.000	0.000
288	A	317	ARG	1	0.901	0.959	15.006	-3.871	-3.871	0.000	0.000	0.000	0.000
289	A	318	ALA	0	-0.043	-0.023	14.093	-0.451	-0.451	0.000	0.000	0.000	0.000
290	A	319	GLN	0	0.009	-0.016	15.711	-0.215	-0.215	0.000	0.000	0.000	0.000
291	A	320	ASP	-1	-0.897	-0.947	17.252	2.396	2.396	0.000	0.000	0.000	0.000
292	A	321	TYR	0	-0.067	-0.042	18.969	-0.354	-0.354	0.000	0.000	0.000	0.000
293	A	322	VAL	0	0.014	-0.001	17.588	-0.267	-0.267	0.000	0.000	0.000	0.000
294	A	323	CYS	0	-0.008	-0.009	19.745	-0.208	-0.208	0.000	0.000	0.000	0.000
295	A	324	GLY	0	0.006	0.010	22.512	-0.183	-0.183	0.000	0.000	0.000	0.000
296	A	325	LEU	0	-0.078	-0.029	22.360	-0.193	-0.193	0.000	0.000	0.000	0.000
297	A	326	PRO	0	0.051	0.024	24.836	-0.149	-0.149	0.000	0.000	0.000	0.000
298	A	327	MET	0	-0.002	0.004	28.053	-0.115	-0.115	0.000	0.000	0.000	0.000
299	A	328	ARG	1	0.897	0.949	28.101	-1.246	-1.246	0.000	0.000	0.000	0.000
300	A	329	PHE	0	0.035	0.010	25.911	-0.097	-0.097	0.000	0.000	0.000	0.000
301	A	330	ARG	1	0.804	0.872	31.371	-0.992	-0.992	0.000	0.000	0.000	0.000
302	A	331	LYS	1	0.907	0.966	34.072	-0.872	-0.872	0.000	0.000	0.000	0.000
303	A	332	VAL	0	-0.031	-0.036	33.626	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	333	GLU	-1	-0.784	-0.883	34.624	0.697	0.697	0.000	0.000	0.000	0.000
305	A	334	GLU	-1	-0.915	-0.960	37.494	0.460	0.460	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.872	0.935	37.843	-0.641	-0.641	0.000	0.000	0.000	0.000
307	A	336	ALA	0	0.023	0.019	37.231	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	337	GLN	0	0.005	-0.006	39.366	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	338	ALA	0	0.053	0.029	42.386	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	339	TRP	0	-0.052	-0.023	37.900	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	340	ALA	0	0.028	0.010	41.502	-0.026	-0.026	0.000	0.000	0.000	0.000
312	A	341	GLU	-1	-0.886	-0.938	43.387	0.304	0.304	0.000	0.000	0.000	0.000
313	A	342	ASN	0	-0.069	-0.037	46.664	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	343	ILE	0	-0.050	0.001	43.620	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	344	SER	0	0.017	0.001	47.080	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	345	HIS	0	0.056	-0.005	46.392	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	346	VAL	0	0.000	0.010	49.592	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	347	PRO	0	-0.002	-0.006	47.580	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	348	PHE	0	0.008	-0.006	43.194	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	349	SER	0	-0.022	-0.007	47.585	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	350	TRP	0	0.007	0.002	42.322	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	351	ILE	0	0.023	0.014	43.708	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	352	PHE	0	-0.055	-0.019	47.232	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	353	GLY	0	0.010	0.020	50.448	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	354	ARG	1	0.859	0.928	52.802	0.016	0.016	0.000	0.000	0.000	0.000
326	A	355	ARG	0	-0.060	-0.062	52.915	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLU)