FMO DATABASE

FMODB ID: QM2MY

Calculation Name: 6G7N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: d-glutamic acid | d-alanine | fe (iii) ion

Ligand 3-letter code: DGL | DAL | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6G7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q10Z45

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4766537.370948
FMO2-HF: Nuclear repulsion	4645796.423817
FMO2-HF: Total energy	-120740.947131
FMO2-MP2: Total energy	-121099.016526

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
89.344	91.286	1.984	-1.782	-2.145	-0.01

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.925

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	6	ILE	0	0.018	0.036	3.824	-1.331	-0.029	-0.020	-0.657	-0.625	-0.001
27	A	30	LEU	0	-0.088	-0.024	2.424	-16.076	-15.776	2.005	-1.032	-1.273	-0.009
28	A	31	LYS	1	0.945	0.992	4.413	42.529	42.667	-0.001	-0.045	-0.092	0.000
244	A	247	ASN	0	-0.041	-0.040	3.952	0.097	0.299	0.000	-0.048	-0.155	0.000
4	A	7	ASN	0	-0.015	-0.006	7.103	1.360	1.360	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.009	0.009	10.020	1.629	1.629	0.000	0.000	0.000	0.000
6	A	9	TYR	0	0.004	-0.033	13.221	0.665	0.665	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.024	0.003	16.407	1.054	1.054	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.020	-0.013	19.186	0.385	0.385	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.741	0.845	21.560	14.184	14.184	0.000	0.000	0.000	0.000
10	A	13	HIS	0	0.074	0.075	18.824	-0.467	-0.467	0.000	0.000	0.000	0.000
11	A	14	TYR	0	-0.008	-0.013	21.032	1.077	1.077	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.892	-0.943	21.541	-14.785	-14.785	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.033	0.008	20.993	-0.365	-0.365	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.866	-0.943	18.643	-15.165	-15.165	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.005	-0.010	13.896	-0.875	-0.875	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.032	0.017	16.009	-1.080	-1.080	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.063	-0.017	15.113	-0.384	-0.384	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.036	-0.056	12.481	-1.424	-1.424	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.801	-0.887	11.715	-23.525	-23.525	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.059	-0.028	12.412	-1.057	-1.057	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.021	0.001	7.548	0.110	0.110	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.017	-0.015	6.808	-0.855	-0.855	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.935	0.968	8.551	16.443	16.443	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.886	0.951	11.313	19.460	19.460	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.026	-0.024	7.162	-1.054	-1.054	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.031	0.028	5.323	-2.664	-2.664	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.023	0.012	6.474	-3.315	-3.315	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.031	-0.011	7.557	2.085	2.085	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.026	0.017	10.588	0.258	0.258	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.031	-0.008	13.708	0.499	0.499	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.847	-0.925	16.277	-14.958	-14.958	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.013	-0.006	19.962	0.225	0.225	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.939	0.961	23.034	11.419	11.419	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.074	0.024	24.338	-0.200	-0.200	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.790	-0.884	24.737	-11.253	-11.253	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.940	0.967	25.822	11.469	11.469	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.011	0.002	19.507	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.015	0.007	21.422	-0.520	-0.520	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.876	-0.947	23.149	-11.883	-11.883	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.855	0.937	17.175	17.229	17.229	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.014	0.001	17.470	-0.287	-0.287	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.899	0.958	19.762	11.075	11.075	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.048	-0.031	22.817	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.744	-0.817	17.077	-18.386	-18.386	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.049	0.026	19.475	-0.212	-0.212	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.051	-0.037	18.250	-0.853	-0.853	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.007	0.000	16.194	-0.963	-0.963	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.036	-0.023	15.352	-1.029	-1.029	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.009	0.000	10.641	-0.995	-0.995	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.014	0.000	10.431	-2.757	-2.757	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.757	-0.885	8.207	-35.668	-35.668	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.029	-0.021	11.448	1.627	1.627	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.020	0.020	14.055	0.190	0.190	0.000	0.000	0.000	0.000
56	A	59	MET	0	-0.009	-0.007	17.035	0.044	0.044	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.009	-0.016	19.658	0.502	0.502	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.019	-0.019	23.399	0.081	0.081	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.779	-0.867	26.784	-9.659	-9.659	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.059	0.027	28.140	-0.341	-0.341	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.043	0.019	29.202	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.784	0.875	26.864	11.059	11.059	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.009	0.002	22.768	-0.311	-0.311	0.000	0.000	0.000	0.000
64	A	67	TRP	0	0.059	0.035	25.822	-0.334	-0.334	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.868	0.911	28.577	9.891	9.891	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.002	0.000	22.975	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	70	GLN	0	-0.022	-0.014	24.476	-0.654	-0.654	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.899	-0.953	26.066	-10.364	-10.364	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.076	-0.030	25.562	0.137	0.137	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.031	0.020	25.090	-0.181	-0.181	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.017	-0.001	20.343	-0.447	-0.447	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.020	0.004	19.398	-1.022	-1.022	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.006	-0.009	15.283	0.905	0.905	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.009	0.012	19.339	-0.405	-0.405	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.022	-0.020	15.914	-0.521	-0.521	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.005	-0.009	19.319	0.831	0.831	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.020	-0.033	17.922	0.050	0.050	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.022	0.000	19.891	0.756	0.756	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.019	0.004	18.470	0.872	0.872	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.010	-0.004	17.659	0.504	0.504	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.017	-0.020	21.418	0.671	0.671	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.009	0.006	24.502	0.811	0.811	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.944	0.980	22.916	12.337	12.337	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.015	0.014	21.596	0.243	0.243	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.024	0.018	25.898	0.149	0.149	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.026	0.009	29.010	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.003	0.013	30.574	-0.262	-0.262	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.006	-0.008	28.109	0.010	0.010	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.890	0.937	24.891	10.924	10.924	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.030	0.045	25.126	0.496	0.496	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.025	0.004	26.831	-0.247	-0.247	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.863	-0.923	27.048	-10.861	-10.861	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.820	0.908	22.625	11.244	11.244	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.026	0.026	21.727	-0.838	-0.838	0.000	0.000	0.000	0.000
95	A	98	TRP	0	-0.016	-0.022	21.117	-0.688	-0.688	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.004	-0.010	20.057	0.695	0.695	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.029	0.014	22.443	-0.268	-0.268	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.004	-0.014	18.800	-0.237	-0.237	0.000	0.000	0.000	0.000
99	A	102	SER	0	0.018	0.004	22.791	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.893	0.950	25.825	9.856	9.856	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.806	0.895	28.746	10.976	10.976	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.054	0.032	32.449	0.011	0.011	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.775	0.868	36.088	8.376	8.376	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.009	-0.005	38.470	0.145	0.145	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.040	0.019	41.580	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.064	-0.018	40.161	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	110	TYR	0	0.032	0.007	45.541	0.109	0.109	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.043	0.005	49.159	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.899	0.936	47.395	6.806	6.806	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.032	-0.005	52.789	0.112	0.112	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.854	0.936	55.150	5.624	5.624	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.003	0.010	52.958	0.056	0.056	0.000	0.000	0.000	0.000
113	A	116	GLN	0	0.018	0.008	53.975	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.011	-0.016	50.464	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.007	-0.002	52.315	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.838	-0.912	55.124	-5.624	-5.624	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.063	-0.020	49.216	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.041	0.011	51.027	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.021	-0.017	48.027	-0.137	-0.137	0.000	0.000	0.000	0.000
120	A	123	TYR	0	0.047	-0.001	41.031	0.016	0.016	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.714	-0.827	47.351	-6.753	-6.753	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.802	-0.883	50.349	-5.829	-5.829	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.029	0.011	47.449	0.093	0.093	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.007	0.014	51.760	0.038	0.038	0.000	0.000	0.000	0.000
125	A	128	GLN	0	0.003	0.000	53.956	0.190	0.190	0.000	0.000	0.000	0.000
126	A	129	ASN	0	0.039	0.007	57.093	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.844	0.923	55.843	5.805	5.805	0.000	0.000	0.000	0.000
128	A	131	TRP	0	-0.049	-0.028	54.016	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.956	0.978	55.821	5.348	5.348	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.020	0.002	56.634	0.085	0.085	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.869	0.940	54.868	5.568	5.568	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.022	0.001	49.030	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.005	0.006	47.582	0.018	0.018	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.014	-0.019	43.401	-0.168	-0.168	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.870	0.945	36.308	8.613	8.613	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.061	-0.005	41.609	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.008	-0.019	41.716	-0.232	-0.232	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.076	0.041	38.753	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.095	-0.035	35.870	-0.237	-0.237	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.022	0.012	31.849	0.108	0.108	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.022	-0.015	31.469	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	145	ASN	0	0.008	0.010	35.896	0.064	0.064	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.048	0.018	36.594	-0.103	-0.103	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.011	-0.047	33.526	0.146	0.146	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.026	-0.001	36.687	0.036	0.036	0.000	0.000	0.000	0.000
146	A	149	ILE	0	0.014	0.018	39.538	0.132	0.132	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.027	0.026	38.156	0.140	0.140	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.076	-0.049	38.783	0.095	0.095	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.022	-0.011	40.462	0.147	0.147	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.015	-0.001	42.923	0.187	0.187	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.922	-0.959	40.424	-7.829	-7.829	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.086	-0.039	42.957	0.139	0.139	0.000	0.000	0.000	0.000
153	A	156	HIS	1	0.800	0.886	45.459	6.754	6.754	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.105	0.068	47.020	0.147	0.147	0.000	0.000	0.000	0.000
155	A	158	MET	0	-0.008	-0.030	46.600	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	159	SER	0	0.005	0.023	49.069	0.056	0.056	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.855	-0.935	51.650	-5.973	-5.973	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.040	-0.011	47.423	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.838	-0.918	49.521	-6.165	-6.165	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.008	0.002	51.438	0.063	0.063	0.000	0.000	0.000	0.000
161	A	164	TRP	0	-0.066	-0.035	46.466	0.009	0.009	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.007	-0.006	48.649	0.023	0.023	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.982	0.992	50.474	5.754	5.754	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.010	-0.003	53.899	0.096	0.096	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.032	-0.022	46.514	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.019	0.004	49.720	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.858	0.935	52.138	5.497	5.497	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.044	-0.043	53.746	0.216	0.216	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.032	-0.013	48.046	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.011	0.004	52.639	0.116	0.116	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.858	0.926	46.920	6.867	6.867	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.020	-0.026	51.012	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.013	-0.004	45.988	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.799	-0.879	45.936	-6.730	-6.730	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.074	0.059	42.240	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	179	ASN	0	-0.031	-0.041	37.754	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.664	-0.820	37.590	-8.409	-8.409	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.025	-0.011	38.081	0.087	0.087	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.020	0.014	40.272	0.145	0.145	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.008	-0.006	42.766	0.352	0.352	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.010	-0.006	40.133	0.136	0.136	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.904	0.939	41.955	7.803	7.803	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.036	0.027	46.034	0.150	0.150	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.015	0.009	47.439	0.145	0.145	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.036	-0.020	47.702	0.151	0.151	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.033	-0.019	49.634	0.119	0.119	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.015	0.004	52.041	0.128	0.128	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.029	-0.011	50.863	0.079	0.079	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.015	0.005	52.068	0.036	0.036	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.844	-0.916	52.254	-5.799	-5.799	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.024	-0.018	49.616	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.070	0.032	46.692	0.040	0.040	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.059	-0.010	42.550	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.009	-0.003	39.542	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.029	-0.010	33.632	0.174	0.174	0.000	0.000	0.000	0.000
196	A	199	SER	0	0.073	0.014	35.103	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	200	TYR	0	0.010	0.009	32.189	0.103	0.103	0.000	0.000	0.000	0.000
198	A	201	TYR	0	-0.033	-0.014	33.206	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	202	LEU	0	0.027	0.022	36.579	0.031	0.031	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.020	0.004	35.366	0.079	0.079	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.890	0.936	30.715	10.067	10.067	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.037	-0.009	35.645	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.861	0.929	38.873	7.433	7.433	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.878	0.941	30.452	10.067	10.067	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.057	-0.034	36.798	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	209	SER	0	0.022	0.009	36.747	0.065	0.065	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.932	0.972	38.927	7.812	7.812	0.000	0.000	0.000	0.000
208	A	211	PRO	0	0.072	0.015	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.932	-0.957	44.895	-7.018	-7.018	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.800	-0.885	40.356	-7.923	-7.923	0.000	0.000	0.000	0.000
211	A	214	GLN	0	-0.005	-0.006	43.189	-0.174	-0.174	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.027	0.011	44.182	0.090	0.090	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.042	-0.023	44.411	0.128	0.128	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.005	-0.016	42.613	0.062	0.062	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.843	-0.909	44.532	-7.000	-7.000	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.950	0.981	47.539	6.312	6.312	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.013	0.009	45.053	0.091	0.091	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.023	-0.001	46.344	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	222	MET	0	-0.038	-0.014	38.845	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.010	0.003	44.318	0.058	0.058	0.000	0.000	0.000	0.000
221	A	224	PHE	0	0.018	0.004	38.700	-0.119	-0.119	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.018	0.018	42.775	0.141	0.141	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.011	-0.022	44.277	-0.155	-0.155	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.002	0.023	42.461	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	228	ASN	0	0.023	0.006	46.211	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	229	GLY	0	0.017	0.027	47.706	0.114	0.114	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.873	0.927	42.851	7.198	7.198	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.006	0.011	41.769	-0.153	-0.153	0.000	0.000	0.000	0.000
229	A	232	THR	0	-0.057	-0.042	38.937	0.054	0.054	0.000	0.000	0.000	0.000
230	A	233	HIS	0	0.017	0.015	36.238	-0.195	-0.195	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.008	-0.002	33.615	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.027	0.020	31.065	-0.347	-0.347	0.000	0.000	0.000	0.000
233	A	236	ILE	0	-0.005	-0.012	25.680	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.025	-0.026	24.236	0.099	0.099	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.025	-0.007	22.392	0.022	0.022	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.034	0.008	19.190	-0.226	-0.226	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.032	0.015	18.497	0.715	0.715	0.000	0.000	0.000	0.000
238	A	241	VAL	0	-0.006	0.013	13.421	-0.756	-0.756	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.032	0.013	14.465	1.416	1.416	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.850	0.916	15.469	12.951	12.951	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.014	-0.023	15.380	0.277	0.277	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.033	0.014	11.353	-0.976	-0.976	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.019	0.019	7.756	-0.183	-0.183	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.978	0.980	7.475	19.997	19.997	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.812	-0.890	7.391	-26.480	-26.480	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.005	-0.019	6.331	1.081	1.081	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.005	-0.013	7.172	2.299	2.299	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.011	-0.011	10.440	2.144	2.144	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.898	0.939	7.824	32.061	32.061	0.000	0.000	0.000	0.000
251	A	254	PHE	0	0.006	0.006	10.244	1.397	1.397	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.010	-0.003	11.872	1.780	1.780	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.837	-0.895	14.580	-16.908	-16.908	0.000	0.000	0.000	0.000
254	A	257	TYR	0	-0.012	-0.002	13.464	0.937	0.937	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.022	0.021	15.320	1.204	1.204	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.036	-0.007	17.658	1.115	1.115	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.045	-0.026	18.121	0.783	0.783	0.000	0.000	0.000	0.000
258	A	261	PRO	0	0.013	-0.020	20.355	0.007	0.007	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.869	-0.936	20.566	-12.838	-12.838	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.004	0.020	17.964	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	264	GLN	0	-0.008	-0.031	19.845	0.911	0.911	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.871	0.941	23.002	11.706	11.706	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.006	0.008	20.086	0.345	0.345	0.000	0.000	0.000	0.000
264	A	267	PHE	0	0.040	0.020	20.453	0.378	0.378	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.049	-0.030	22.490	0.390	0.390	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.876	-0.945	26.138	-10.515	-10.515	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.024	0.030	25.174	0.353	0.353	0.000	0.000	0.000	0.000
268	A	271	ASN	0	-0.067	-0.043	26.226	0.375	0.375	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.015	-0.005	28.504	0.521	0.521	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.743	-0.797	27.995	-11.144	-11.144	0.000	0.000	0.000	0.000
271	A	274	TYR	0	0.014	-0.004	30.002	0.035	0.035	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.065	0.031	26.924	-0.280	-0.280	0.000	0.000	0.000	0.000
273	A	276	VAL	0	-0.079	-0.036	24.503	0.467	0.467	0.000	0.000	0.000	0.000
274	A	277	VAL	0	-0.033	-0.004	23.559	0.311	0.311	0.000	0.000	0.000	0.000
275	A	278	ALA	0	0.005	0.001	26.948	0.230	0.230	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.008	-0.003	29.079	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.019	0.000	25.718	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	281	PRO	0	-0.008	-0.008	28.841	0.287	0.287	0.000	0.000	0.000	0.000
279	A	282	ILE	0	0.012	0.011	30.359	-0.269	-0.269	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.089	0.039	31.044	0.150	0.150	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.023	-0.041	32.609	0.248	0.248	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.014	0.021	34.230	0.237	0.237	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.040	-0.020	32.746	0.199	0.199	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.931	0.973	35.351	9.027	9.027	0.000	0.000	0.000	0.000
285	A	288	PRO	0	0.002	0.005	38.984	0.149	0.149	0.000	0.000	0.000	0.000
286	A	289	PHE	0	-0.032	-0.010	39.534	0.197	0.197	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.042	0.037	41.522	0.126	0.126	0.000	0.000	0.000	0.000
288	A	291	SER	0	-0.056	-0.030	39.406	-0.169	-0.169	0.000	0.000	0.000	0.000
289	A	292	PHE	0	0.010	0.002	36.007	0.124	0.124	0.000	0.000	0.000	0.000
290	A	293	LYS	1	0.912	0.949	39.320	6.903	6.903	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.003	-0.006	34.829	-0.304	-0.304	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.805	-0.881	38.161	-7.820	-7.820	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.015	-0.016	36.697	-0.257	-0.257	0.000	0.000	0.000	0.000
294	A	297	THR	0	-0.003	-0.021	36.581	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	298	ASN	0	-0.027	-0.008	30.245	-0.228	-0.228	0.000	0.000	0.000	0.000
296	A	299	VAL	0	0.000	-0.004	29.471	0.073	0.073	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.051	-0.038	30.630	0.035	0.035	0.000	0.000	0.000	0.000
298	A	301	VAL	0	0.009	0.013	31.964	0.016	0.016	0.000	0.000	0.000	0.000
299	A	302	TYR	0	-0.046	-0.057	33.176	0.223	0.223	0.000	0.000	0.000	0.000
300	A	303	GLY	0	0.025	0.001	32.513	0.074	0.074	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.943	0.986	33.531	8.695	8.695	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.033	0.027	35.724	0.144	0.144	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.024	-0.005	35.484	0.114	0.114	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.025	0.008	37.599	0.117	0.117	0.000	0.000	0.000	0.000
305	A	308	ASP	-1	-0.852	-0.929	39.879	-7.244	-7.244	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.024	-0.027	40.136	0.195	0.195	0.000	0.000	0.000	0.000
307	A	310	ILE	0	-0.006	-0.010	37.857	0.152	0.152	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.966	0.994	42.382	6.979	6.979	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.006	-0.005	45.402	0.166	0.166	0.000	0.000	0.000	0.000
310	A	313	MET	0	-0.076	-0.042	41.444	0.064	0.064	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.918	-0.944	46.293	-6.568	-6.568	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.881	0.951	47.971	6.136	6.136	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.074	-0.043	49.228	0.164	0.164	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.012	0.016	50.961	0.102	0.102	0.000	0.000	0.000	0.000
315	A	318	TRP	0	-0.068	-0.055	43.810	0.015	0.015	0.000	0.000	0.000	0.000
316	A	319	LYS	1	0.943	0.978	46.729	6.204	6.204	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.026	0.017	41.971	-0.127	-0.127	0.000	0.000	0.000	0.000
318	A	321	GLU	-2	-1.827	-1.882	40.141	-15.338	-15.338	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)